For BMRB entry 25944: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.138 118.138 117.173 0.965 RESID 2 (N): HA 4.638 4.638 4.652 -0.014 RESID 2 (N): C 174.541 174.541 175.668 -1.127 RESID 2 (N): CA 53.194 53.194 53.213 -0.019 RESID 2 (N): CB 39.191 39.191 38.758 0.433 RESID 2 (N): H 8.331 8.331 8.277 0.054 RESID 3 (F): N 121.233 121.233 120.291 0.942 RESID 3 (F): HA 4.418 4.418 4.407 0.011 RESID 3 (F): C 174.939 174.939 175.721 -0.782 RESID 3 (F): CA 57.817 57.817 58.543 -0.726 RESID 3 (F): CB 39.377 39.377 39.547 -0.170 RESID 3 (F): H 8.358 8.358 7.818 0.540 RESID 4 (N): N 121.091 121.091 121.956 -0.865 RESID 4 (N): HA 4.614 4.614 4.999 -0.385 RESID 4 (N): C 175.107 175.107 174.412 0.695 RESID 4 (N): CA 52.869 52.869 52.660 0.209 RESID 4 (N): CB 38.853 38.853 38.662 0.191 RESID 4 (N): H 8.333 8.333 8.645 -0.312 RESID 5 (L): N 123.882 123.882 123.662 0.220 RESID 5 (L): HA 4.597 4.597 4.383 0.214 RESID 5 (L): C 177.372 177.372 177.022 0.350 RESID 5 (L): CA 56.030 56.030 55.012 1.018 RESID 5 (L): CB 41.775 41.775 42.112 -0.337 RESID 5 (L): H 8.259 8.259 8.477 -0.218 RESID 6 (A): N 122.630 122.630 127.002 -4.372 RESID 6 (A): HA 4.213 4.213 4.723 -0.510 RESID 6 (A): C 178.088 178.088 176.520 1.568 RESID 6 (A): CA 53.201 53.201 51.518 1.683 RESID 6 (A): CB 18.533 18.533 19.929 -1.396 RESID 6 (A): H 8.132 8.132 8.388 -0.256 RESID 7 (S): N 113.309 113.309 117.426 -4.117 RESID 7 (S): HA 4.333 4.333 4.675 -0.342 RESID 7 (S): C 174.347 174.347 173.102 1.245 RESID 7 (S): CA 58.244 58.244 57.963 0.281 RESID 7 (S): CB 63.655 63.655 64.490 -0.836 RESID 7 (S): H 7.866 7.866 8.501 -0.635 RESID 8 (L): N 123.236 123.236 122.530 0.706 RESID 8 (L): HA 4.156 4.156 4.611 -0.455 RESID 8 (L): C 176.617 176.617 175.612 1.005 RESID 8 (L): CA 55.368 55.368 55.246 0.122 RESID 8 (L): CB 42.800 42.800 42.574 0.226 RESID 8 (L): H 7.786 7.786 8.360 -0.574 RESID 9 (N): N 120.087 120.087 125.424 -5.337 RESID 9 (N): HA 4.502 4.502 4.921 -0.419 RESID 9 (N): C 175.557 175.557 174.641 0.916 RESID 9 (N): CA 52.922 52.922 53.360 -0.438 RESID 9 (N): CB 38.529 38.529 39.228 -0.699 RESID 9 (N): H 8.127 8.127 8.933 -0.806 RESID 10 (E): N 121.943 121.943 119.818 2.125 RESID 10 (E): HA 3.419 3.419 4.689 -1.270 RESID 10 (E): C 176.176 176.176 175.797 0.379 RESID 10 (E): CA 58.261 58.261 57.089 1.173 RESID 10 (E): CB 29.371 29.371 29.875 -0.504 RESID 10 (E): H 8.479 8.479 8.835 -0.356 RESID 11 (E): N 117.932 117.932 117.860 0.072 RESID 11 (E): HA 3.893 3.893 4.364 -0.471 RESID 11 (E): C 178.292 178.292 175.938 2.354 RESID 11 (E): CA 57.418 57.418 55.891 1.527 RESID 11 (E): CB 28.967 28.967 29.131 -0.164 RESID 11 (E): H 7.876 7.876 8.319 -0.443 RESID 12 (M): N 118.969 118.969 117.229 1.740 RESID 12 (M): HA 3.810 3.810 3.923 -0.113 RESID 12 (M): C 175.419 175.419 175.400 0.019 RESID 12 (M): CA 57.481 57.481 56.933 0.548 RESID 12 (M): CB 32.160 32.160 32.842 -0.682 RESID 12 (M): H 7.524 7.524 7.468 0.056 RESID 13 (F): N 113.294 113.294 114.087 -0.793 RESID 13 (F): HA 4.463 4.463 4.504 -0.041 RESID 13 (F): C 176.009 176.009 174.772 1.237 RESID 13 (F): CA 54.932 54.932 57.190 -2.257 RESID 13 (F): CB 37.856 37.856 39.646 -1.790 RESID 13 (F): H 6.975 6.975 6.843 0.132 RESID 14 (N): N 116.706 116.706 118.866 -2.160 RESID 14 (N): HA 4.778 4.778 4.975 -0.197 RESID 14 (N): C 176.202 176.202 176.055 0.147 RESID 14 (N): CA 52.333 52.333 53.156 -0.823 RESID 14 (N): CB 36.421 36.421 38.906 -2.485 RESID 14 (N): H 7.211 7.211 7.986 -0.775 RESID 15 (V): N 121.352 121.352 119.109 2.243 RESID 15 (V): HA 3.642 3.642 3.596 0.046 RESID 15 (V): C 177.523 177.523 176.128 1.395 RESID 15 (V): CA 63.407 63.407 64.771 -1.364 RESID 15 (V): CB 31.120 31.120 31.490 -0.370 RESID 15 (V): H 7.971 7.971 8.524 -0.553 RESID 16 (A): N 124.345 124.345 119.153 5.192 RESID 16 (A): HA 4.170 4.170 4.200 -0.030 RESID 16 (A): C 178.288 178.288 177.413 0.875 RESID 16 (A): CA 54.170 54.170 53.553 0.617 RESID 16 (A): CB 17.945 17.945 18.754 -0.809 RESID 16 (A): H 8.414 8.414 8.047 0.367 RESID 17 (A): N 116.960 116.960 120.301 -3.341 RESID 17 (A): HA 4.309 4.309 4.658 -0.349 RESID 17 (A): C 177.660 177.660 177.014 0.646 RESID 17 (A): CA 51.666 51.666 51.923 -0.257 RESID 17 (A): CB 19.331 19.331 20.655 -1.324 RESID 17 (A): H 7.099 7.099 8.009 -0.910 RESID 18 (L): N 119.640 119.640 118.612 1.028 RESID 18 (L): HA 4.479 4.479 4.774 -0.295 RESID 18 (L): C 176.424 176.424 175.522 0.902 RESID 18 (L): CA 54.960 54.960 55.091 -0.131 RESID 18 (L): CB 42.000 42.000 42.697 -0.697 RESID 18 (L): H 7.256 7.256 7.897 -0.641 RESID 19 (T): N 110.240 110.240 116.087 -5.847 RESID 19 (T): HA 4.389 4.389 4.562 -0.173 RESID 19 (T): C 174.905 174.905 173.922 0.983 RESID 19 (T): CA 61.970 61.970 61.686 0.284 RESID 19 (T): CB 70.500 70.500 70.300 0.200 RESID 19 (T): H 8.319 8.319 8.351 -0.032 RESID 20 (K): N 121.645 121.645 123.957 -2.312 RESID 20 (K): HA 4.724 4.724 4.402 0.322 RESID 20 (K): C 177.100 177.100 175.679 1.421 RESID 20 (K): CA 54.890 54.890 55.586 -0.696 RESID 20 (K): CB 33.700 33.700 34.036 -0.336 RESID 20 (K): H 7.854 7.854 8.216 -0.362 RESID 21 (R): N 126.200 126.200 120.539 5.661 RESID 21 (R): HA 3.831 3.831 4.193 -0.362 RESID 21 (R): C 178.431 178.431 178.275 0.156 RESID 21 (R): CA 60.280 60.280 58.465 1.815 RESID 21 (R): CB 30.600 30.600 30.388 0.212 RESID 21 (R): H 9.171 9.171 8.533 0.638 RESID 22 (A): N 118.555 118.555 122.552 -3.997 RESID 22 (A): HA 4.053 4.053 4.150 -0.097 RESID 22 (A): C 180.573 180.573 178.837 1.736 RESID 22 (A): CA 55.480 55.480 55.012 0.468 RESID 22 (A): CB 18.700 18.700 18.119 0.581 RESID 22 (A): H 8.982 8.982 8.414 0.568 RESID 23 (D): N 116.363 116.363 119.492 -3.129 RESID 23 (D): HA 4.455 4.455 4.437 0.018 RESID 23 (D): C 178.418 178.418 178.388 0.030 RESID 23 (D): CA 56.697 56.697 57.166 -0.469 RESID 23 (D): CB 41.260 41.260 40.708 0.552 RESID 23 (D): H 6.880 6.880 8.800 -1.920 RESID 24 (A): N 124.072 124.072 121.892 2.180 RESID 24 (A): HA 4.307 4.307 4.451 -0.144 RESID 24 (A): C 178.301 178.301 179.056 -0.755 RESID 24 (A): CA 55.376 55.376 54.841 0.535 RESID 24 (A): CB 17.900 17.900 18.536 -0.636 RESID 24 (A): H 7.882 7.882 8.068 -0.186 RESID 25 (K): N 118.064 118.064 119.648 -1.584 RESID 25 (K): HA 3.748 3.748 3.826 -0.078 RESID 25 (K): C 177.149 177.149 178.617 -1.468 RESID 25 (K): CA 60.613 60.613 59.304 1.309 RESID 25 (K): CB 32.433 32.433 32.261 0.172 RESID 25 (K): H 8.799 8.799 7.551 1.248 RESID 26 (K): N 116.995 116.995 119.467 -2.472 RESID 26 (K): HA 3.919 3.919 4.110 -0.191 RESID 26 (K): C 179.262 179.262 178.837 0.425 RESID 26 (K): CA 59.980 59.980 58.692 1.288 RESID 26 (K): CB 32.370 32.370 31.956 0.414 RESID 26 (K): H 7.507 7.507 8.087 -0.580 RESID 27 (L): N 118.319 118.319 119.401 -1.082 RESID 27 (L): HA 4.387 4.387 4.085 0.302 RESID 27 (L): C 178.187 178.187 179.419 -1.232 RESID 27 (L): CA 57.928 57.928 58.078 -0.150 RESID 27 (L): CB 40.941 40.941 42.095 -1.154 RESID 27 (L): H 7.359 7.359 7.494 -0.135 RESID 28 (A): N 121.257 121.257 120.611 0.646 RESID 28 (A): HA 3.677 3.677 4.277 -0.600 RESID 28 (A): C 179.000 179.000 178.932 0.068 RESID 28 (A): CA 56.364 56.364 54.904 1.460 RESID 28 (A): CB 16.138 16.138 17.864 -1.726 RESID 28 (A): H 8.571 8.571 8.378 0.193 RESID 29 (K): N 114.495 114.495 119.764 -5.269 RESID 29 (K): HA 3.834 3.834 3.922 -0.088 RESID 29 (K): C 180.597 180.597 178.674 1.923 RESID 29 (K): CA 60.073 60.073 59.458 0.615 RESID 29 (K): CB 32.334 32.334 32.188 0.146 RESID 29 (K): H 8.312 8.312 8.006 0.306 RESID 30 (Q): N 119.983 119.983 116.732 3.251 RESID 30 (Q): HA 4.120 4.120 4.191 -0.071 RESID 30 (Q): C 179.114 179.114 178.792 0.322 RESID 30 (Q): CA 59.063 59.063 58.482 0.581 RESID 30 (Q): CB 29.010 29.010 28.030 0.980 RESID 30 (Q): H 7.793 7.793 7.789 0.004 RESID 31 (L): N 117.633 117.633 118.100 -0.467 RESID 31 (L): HA 3.927 3.927 4.453 -0.526 RESID 31 (L): C 178.747 178.747 177.425 1.322 RESID 31 (L): CA 57.608 57.608 55.755 1.853 RESID 31 (L): CB 41.099 41.099 42.487 -1.388 RESID 31 (L): H 8.348 8.348 7.350 0.998 RESID 32 (M): N 115.087 115.087 115.716 -0.629 RESID 32 (M): HA 4.291 4.291 4.602 -0.311 RESID 32 (M): C 178.337 178.337 177.224 1.113 RESID 32 (M): CA 56.190 56.190 56.883 -0.693 RESID 32 (M): CB 33.237 33.237 34.566 -1.329 RESID 32 (M): H 8.083 8.083 8.031 0.052 RESID 33 (G): N 102.979 102.979 107.287 -4.308 RESID 33 (G): C 173.716 173.716 174.308 -0.592 RESID 33 (G): CA 45.341 45.341 44.933 0.408 RESID 33 (G): H 7.514 7.514 8.093 -0.579 RESID 34 (N): N 117.931 117.931 122.136 -4.205 RESID 34 (N): HA 4.911 4.911 4.684 0.227 RESID 34 (N): C 173.721 173.721 175.596 -1.875 RESID 34 (N): CA 52.465 52.465 53.927 -1.462 RESID 34 (N): CB 39.303 39.303 38.625 0.678 RESID 34 (N): H 7.176 7.176 7.816 -0.640 RESID 35 (D): N 125.367 125.367 126.774 -1.407 RESID 35 (D): HA 4.396 4.396 4.357 0.039 RESID 35 (D): C 177.810 177.810 177.600 0.210 RESID 35 (D): CA 57.193 57.193 57.616 -0.423 RESID 35 (D): CB 40.007 40.007 40.602 -0.595 RESID 35 (D): H 8.857 8.857 8.643 0.214 RESID 36 (K): N 119.269 119.269 120.201 -0.932 RESID 36 (K): HA 4.146 4.146 4.099 0.047 RESID 36 (K): C 179.704 179.704 178.041 1.663 RESID 36 (K): CA 58.391 58.391 58.622 -0.231 RESID 36 (K): CB 31.904 31.904 30.853 1.051 RESID 36 (K): H 7.972 7.972 8.499 -0.527 RESID 37 (L): N 122.961 122.961 120.481 2.480 RESID 37 (L): HA 3.938 3.938 4.282 -0.344 RESID 37 (L): C 177.699 177.699 178.319 -0.620 RESID 37 (L): CA 56.863 56.863 56.653 0.210 RESID 37 (L): CB 42.072 42.072 41.710 0.362 RESID 37 (L): H 7.370 7.370 7.580 -0.210 RESID 38 (A): N 120.603 120.603 122.068 -1.465 RESID 38 (A): HA 3.270 3.270 3.899 -0.629 RESID 38 (A): C 176.450 176.450 179.380 -2.930 RESID 38 (A): CA 55.268 55.268 55.192 0.076 RESID 38 (A): CB 16.619 16.619 17.860 -1.241 RESID 38 (A): H 7.918 7.918 8.338 -0.420 RESID 39 (D): N 113.981 113.981 119.208 -5.227 RESID 39 (D): HA 4.082 4.082 4.569 -0.487 RESID 39 (D): C 178.258 178.258 177.939 0.319 RESID 39 (D): CA 57.308 57.308 57.811 -0.503 RESID 39 (D): CB 40.859 40.859 40.832 0.027 RESID 39 (D): H 7.594 7.594 8.392 -0.798 RESID 40 (A): N 119.475 119.475 120.827 -1.352 RESID 40 (A): HA 3.831 3.831 4.242 -0.411 RESID 40 (A): C 179.459 179.459 178.808 0.651 RESID 40 (A): CA 54.590 54.590 53.795 0.795 RESID 40 (A): CB 17.241 17.241 18.719 -1.478 RESID 40 (A): H 6.934 6.934 7.703 -0.769 RESID 41 (A): N 124.918 124.918 123.431 1.487 RESID 41 (A): HA 1.920 1.920 2.828 -0.908 RESID 41 (A): C 177.309 177.309 177.900 -0.591 RESID 41 (A): CA 54.473 54.473 54.034 0.439 RESID 41 (A): CB 16.412 16.412 18.205 -1.793 RESID 41 (A): H 7.384 7.384 7.415 -0.031 RESID 42 (Y): N 115.340 115.340 117.201 -1.861 RESID 42 (Y): HA 4.164 4.164 4.460 -0.296 RESID 42 (Y): C 179.228 179.228 177.560 1.668 RESID 42 (Y): CA 58.300 58.300 60.767 -2.467 RESID 42 (Y): CB 35.365 35.365 38.005 -2.640 RESID 42 (Y): H 7.639 7.639 8.438 -0.799 RESID 43 (I): N 117.754 117.754 118.107 -0.353 RESID 43 (I): HA 3.839 3.839 3.553 0.286 RESID 43 (I): C 178.090 178.090 177.226 0.864 RESID 43 (I): CA 64.721 64.721 61.060 3.661 RESID 43 (I): CB 39.511 39.511 36.953 2.558 RESID 43 (I): H 7.321 7.321 7.019 0.302 RESID 44 (W): N 124.439 124.439 123.474 0.965 RESID 44 (W): HA 4.049 4.049 4.152 -0.103 RESID 44 (W): C 181.073 181.073 177.936 3.137 RESID 44 (W): CA 63.008 63.008 61.596 1.412 RESID 44 (W): CB 30.286 30.286 29.128 1.158 RESID 44 (W): H 8.016 8.016 7.175 0.841 RESID 45 (W): N 121.640 121.640 117.777 3.863 RESID 45 (W): HA 4.537 4.537 4.164 0.373 RESID 45 (W): C 178.515 178.515 179.038 -0.523 RESID 45 (W): CA 58.862 58.862 60.121 -1.259 RESID 45 (W): CB 28.572 28.572 28.614 -0.042 RESID 45 (W): H 10.044 10.044 7.793 2.251 RESID 46 (Q): N 120.394 120.394 118.372 2.022 RESID 46 (Q): HA 4.276 4.276 3.878 0.398 RESID 46 (Q): C 180.992 180.992 178.295 2.697 RESID 46 (Q): CA 59.809 59.809 58.948 0.861 RESID 46 (Q): CB 26.732 26.732 27.975 -1.243 RESID 46 (Q): H 8.652 8.652 8.199 0.453 RESID 47 (H): N 118.999 118.999 117.894 1.105 RESID 47 (H): HA 4.304 4.304 4.292 0.012 RESID 47 (H): C 175.745 175.745 176.195 -0.450 RESID 47 (H): CA 53.405 53.405 58.439 -5.034 RESID 47 (H): CB 28.839 28.839 29.594 -0.755 RESID 47 (H): H 8.640 8.640 7.566 1.074 RESID 48 (N): N 115.577 115.577 115.642 -0.065 RESID 48 (N): HA 4.387 4.387 4.664 -0.277 RESID 48 (N): C 172.379 172.379 173.941 -1.562 RESID 48 (N): CA 53.783 53.783 53.043 0.740 RESID 48 (N): CB 38.582 38.582 38.609 -0.027 RESID 48 (N): H 7.851 7.851 7.629 0.222 RESID 49 (R): N 114.746 114.746 116.306 -1.560 RESID 49 (R): HA 3.837 3.837 3.989 -0.152 RESID 49 (R): C 175.105 175.105 175.610 -0.505 RESID 49 (R): CA 57.252 57.252 56.649 0.603 RESID 49 (R): CB 26.100 26.100 27.404 -1.304 RESID 49 (R): H 7.790 7.790 8.163 -0.373 RESID 50 (V): N 120.612 120.612 118.682 1.930 RESID 50 (V): HA 4.169 4.169 4.003 0.166 RESID 50 (V): C 178.261 178.261 175.928 2.333 RESID 50 (V): CA 63.272 63.272 63.255 0.017 RESID 50 (V): CB 31.060 31.060 33.549 -2.489 RESID 50 (V): H 8.556 8.556 7.713 0.843 RESID 51 (T): N 122.788 122.788 119.008 3.780 RESID 51 (T): HA 4.761 4.761 4.645 0.116 RESID 51 (T): C 176.097 176.097 175.480 0.617 RESID 51 (T): CA 60.823 60.823 60.049 0.774 RESID 51 (T): CB 71.497 71.497 70.625 0.872 RESID 51 (T): H 8.706 8.706 8.001 0.705 RESID 52 (L): N 120.755 120.755 128.232 -7.477 RESID 52 (L): HA 3.996 3.996 3.992 0.004 RESID 52 (L): C 179.154 179.154 178.288 0.866 RESID 52 (L): CA 58.472 58.472 57.961 0.511 RESID 52 (L): CB 40.238 40.238 41.440 -1.202 RESID 52 (L): H 8.990 8.990 9.136 -0.147 RESID 53 (D): N 117.391 117.391 117.034 0.357 RESID 53 (D): HA 4.547 4.547 4.250 0.297 RESID 53 (D): C 178.795 178.795 178.159 0.636 RESID 53 (D): CA 57.267 57.267 57.040 0.227 RESID 53 (D): CB 40.462 40.462 40.955 -0.493 RESID 53 (D): H 8.204 8.204 8.080 0.124 RESID 54 (Q): N 119.886 119.886 119.646 0.240 RESID 54 (Q): C 179.913 179.913 177.821 2.092 RESID 54 (Q): CA 59.022 59.022 58.020 1.002 RESID 54 (Q): CB 29.100 29.100 28.609 0.491 RESID 54 (Q): H 7.761 7.761 7.638 0.123 RESID 55 (I): N 121.501 121.501 120.304 1.197 RESID 55 (I): C 177.425 177.425 178.032 -0.607 RESID 55 (I): CA 61.603 61.603 63.305 -1.702 RESID 55 (I): CB 33.900 33.900 36.226 -2.326 RESID 55 (I): H 7.864 7.864 7.636 0.228 RESID 56 (D): N 122.017 122.017 120.297 1.720 RESID 56 (D): HA 4.337 4.337 3.289 1.048 RESID 56 (D): C 177.692 177.692 177.896 -0.204 RESID 56 (D): CA 58.337 58.337 57.531 0.806 RESID 56 (D): CB 42.299 42.299 40.365 1.933 RESID 56 (D): H 8.840 8.840 8.551 0.289 RESID 57 (T): N 114.652 114.652 116.140 -1.488 RESID 57 (T): HA 4.239 4.239 3.913 0.326 RESID 57 (T): C 176.138 176.138 176.431 -0.293 RESID 57 (T): CA 67.433 67.433 66.112 1.321 RESID 57 (T): CB 68.636 68.636 68.654 -0.018 RESID 57 (T): H 8.148 8.148 7.435 0.713 RESID 58 (F): N 124.453 124.453 122.648 1.805 RESID 58 (F): HA 4.598 4.598 4.293 0.305 RESID 58 (F): C 176.122 176.122 175.876 0.246 RESID 58 (F): CA 59.150 59.150 60.438 -1.288 RESID 58 (F): CB 38.571 38.571 39.041 -0.470 RESID 58 (F): H 7.650 7.650 7.355 0.295 RESID 59 (L): N 120.652 120.652 120.773 -0.121 RESID 59 (L): HA 3.423 3.423 3.297 0.126 RESID 59 (L): C 179.603 179.603 178.619 0.984 RESID 59 (L): CA 57.710 57.710 57.946 -0.236 RESID 59 (L): CB 39.800 39.800 41.870 -2.070 RESID 59 (L): H 8.543 8.543 8.352 0.191 RESID 60 (K): N 119.870 119.870 119.112 0.758 RESID 60 (K): HA 3.563 3.563 3.817 -0.254 RESID 60 (K): C 178.258 178.258 179.314 -1.056 RESID 60 (K): CA 59.797 59.797 59.238 0.559 RESID 60 (K): CB 32.464 32.464 32.144 0.320 RESID 60 (K): H 8.105 8.105 7.825 0.280 RESID 61 (L): N 120.600 120.600 115.687 4.913 RESID 61 (L): HA 4.117 4.117 4.007 0.110 RESID 61 (L): C 178.029 178.029 177.181 0.848 RESID 61 (L): CA 56.880 56.880 57.162 -0.282 RESID 61 (L): CB 42.059 42.059 41.538 0.521 RESID 61 (L): H 7.496 7.496 7.393 0.103 RESID 62 (A): N 118.900 118.900 120.265 -1.365 RESID 62 (A): HA 3.901 3.901 4.203 -0.302 RESID 62 (A): C 178.505 178.505 177.627 0.878 RESID 62 (A): CA 54.603 54.603 52.529 2.074 RESID 62 (A): CB 19.400 19.400 19.485 -0.085 RESID 62 (A): H 7.827 7.827 7.676 0.151 RESID 63 (S): N 111.351 111.351 114.786 -3.435 RESID 63 (S): HA 3.390 3.390 4.550 -1.160 RESID 63 (S): C 170.257 170.257 174.200 -3.943 RESID 63 (S): CA 59.687 59.687 57.107 2.580 RESID 63 (S): CB 62.300 62.300 64.834 -2.534 RESID 63 (S): H 7.839 7.839 7.529 0.310 RESID 67 (Q): N 122.300 122.300 117.517 4.783 RESID 67 (Q): HA 4.009 4.009 4.039 -0.030 RESID 67 (Q): C 176.000 176.000 176.215 -0.215 RESID 67 (Q): CA 56.950 56.950 56.542 0.408 RESID 67 (Q): CB 26.500 26.500 27.413 -0.913 RESID 67 (Q): H 8.201 8.201 8.018 0.183 RESID 68 (G): N 105.200 105.200 106.441 -1.241 RESID 68 (G): C 174.914 174.914 174.534 0.380 RESID 68 (G): CA 45.622 45.622 45.152 0.470 RESID 68 (G): H 8.512 8.512 8.207 0.305 RESID 69 (A): N 125.585 125.585 126.978 -1.393 RESID 69 (A): HA 4.020 4.020 4.146 -0.126 RESID 69 (A): C 180.176 180.176 179.318 0.858 RESID 69 (A): CA 55.000 55.000 54.312 0.688 RESID 69 (A): CB 18.200 18.200 19.025 -0.825 RESID 69 (A): H 8.046 8.046 8.386 -0.340 RESID 70 (K): N 116.500 116.500 117.399 -0.899 RESID 70 (K): HA 3.923 3.923 4.175 -0.252 RESID 70 (K): C 176.800 176.800 177.891 -1.091 RESID 70 (K): CA 58.530 58.530 58.149 0.381 RESID 70 (K): H 7.928 7.928 8.627 -0.699 RESID 71 (Y): N 116.400 116.400 119.192 -2.792 RESID 71 (Y): HA 5.173 5.173 4.252 0.921 RESID 71 (Y): C 175.800 175.800 176.786 -0.986 RESID 71 (Y): CA 55.810 55.810 60.226 -4.416 RESID 71 (Y): CB 40.500 40.500 37.948 2.552 RESID 71 (Y): H 7.465 7.465 8.189 -0.724 RESID 72 (N): N 120.200 120.200 115.798 4.402 RESID 72 (N): HA 4.421 4.421 4.138 0.283 RESID 72 (N): C 176.000 176.000 177.179 -1.179 RESID 72 (N): CA 56.600 56.600 53.977 2.623 RESID 72 (N): CB 38.690 38.690 38.349 0.341 RESID 72 (N): H 7.675 7.675 7.601 0.074 RESID 73 (Q): N 119.800 119.800 119.737 0.063 RESID 73 (Q): HA 4.212 4.212 4.065 0.147 RESID 73 (Q): C 178.600 178.600 178.126 0.474 RESID 73 (Q): CA 59.610 59.610 58.916 0.694 RESID 73 (Q): CB 29.460 29.460 28.990 0.470 RESID 73 (Q): H 9.111 9.111 7.483 1.628 RESID 74 (I): N 119.200 119.200 115.911 3.289 RESID 74 (I): HA 4.409 4.409 3.880 0.529 RESID 74 (I): C 177.100 177.100 176.846 0.254 RESID 74 (I): CA 63.410 63.410 62.831 0.578 RESID 74 (I): CB 37.700 37.700 37.133 0.567 RESID 74 (I): H 7.944 7.944 7.425 0.519 RESID 75 (Y): N 119.600 119.600 120.698 -1.098 RESID 75 (Y): HA 3.891 3.891 4.271 -0.380 RESID 75 (Y): C 176.800 176.800 177.145 -0.345 RESID 75 (Y): CA 62.650 62.650 61.002 1.648 RESID 75 (Y): CB 38.950 38.950 38.900 0.050 RESID 75 (Y): H 6.718 6.718 7.662 -0.944 RESID 76 (N): N 115.900 115.900 119.134 -3.234 RESID 76 (N): HA 4.385 4.385 4.385 -0.000 RESID 76 (N): C 178.600 178.600 177.002 1.598 RESID 76 (N): CA 56.310 56.310 56.698 -0.388 RESID 76 (N): H 8.901 8.901 7.962 0.939 RESID 77 (S): N 117.000 117.000 115.446 1.554 RESID 77 (S): HA 4.219 4.219 3.991 0.228 RESID 77 (S): C 176.800 176.800 176.272 0.528 RESID 77 (S): CA 62.600 62.600 61.500 1.100 RESID 77 (S): H 8.512 8.512 7.764 0.748 RESID 78 (Y): N 125.400 125.400 122.740 2.660 RESID 78 (Y): HA 4.379 4.379 4.407 -0.028 RESID 78 (Y): C 176.600 176.600 176.571 0.029 RESID 78 (Y): CA 59.800 59.800 61.331 -1.531 RESID 78 (Y): CB 37.200 37.200 38.755 -1.556 RESID 78 (Y): H 8.299 8.299 8.137 0.162 RESID 79 (M): N 118.400 118.400 118.684 -0.284 RESID 79 (M): HA 3.421 3.421 3.830 -0.409 RESID 79 (M): C 178.400 178.400 178.768 -0.368 RESID 79 (M): CA 60.400 60.400 59.261 1.139 RESID 79 (M): CB 32.750 32.750 32.672 0.077 RESID 79 (M): H 8.264 8.264 7.764 0.500 RESID 80 (M): N 117.172 117.172 117.789 -0.617 RESID 80 (M): HA 4.136 4.136 4.210 -0.074 RESID 80 (M): C 179.418 179.418 177.599 1.819 RESID 80 (M): CA 58.419 58.419 57.073 1.346 RESID 80 (M): CB 32.400 32.400 32.275 0.125 RESID 80 (M): H 7.907 7.907 8.308 -0.401 RESID 81 (H): N 121.510 121.510 117.159 4.351 RESID 81 (H): HA 4.123 4.123 4.350 -0.227 RESID 81 (H): C 177.339 177.339 177.688 -0.349 RESID 81 (H): CA 60.130 60.130 59.069 1.060 RESID 81 (H): CB 29.556 29.556 29.809 -0.253 RESID 81 (H): H 8.115 8.115 7.439 0.676 RESID 82 (L): N 117.015 117.015 117.363 -0.348 RESID 82 (L): HA 3.856 3.856 4.110 -0.254 RESID 82 (L): C 178.330 178.330 177.888 0.442 RESID 82 (L): CA 56.000 56.000 55.784 0.216 RESID 82 (L): CB 42.503 42.503 41.890 0.613 RESID 82 (L): H 7.979 7.979 8.169 -0.190 RESID 83 (G): N 106.661 106.661 107.871 -1.210 RESID 83 (G): C 174.964 174.964 174.906 0.058 RESID 83 (G): CA 45.799 45.799 45.796 0.003 RESID 83 (G): H 7.755 7.755 7.874 -0.119 RESID 84 (L): N 120.273 120.273 114.774 5.499 RESID 84 (L): HA 4.399 4.399 4.801 -0.402 RESID 84 (L): C 177.302 177.302 177.363 -0.061 RESID 84 (L): CA 55.048 55.048 53.320 1.728 RESID 84 (L): CB 42.662 42.662 41.971 0.690 RESID 84 (L): H 7.568 7.568 7.688 -0.120 RESID 85 (T): N 111.602 111.602 116.676 -5.074 RESID 85 (T): HA 4.291 4.291 4.533 -0.242 RESID 85 (T): C 175.115 175.115 175.215 -0.100 RESID 85 (T): CA 62.122 62.122 62.251 -0.129 RESID 85 (T): CB 69.882 69.882 69.578 0.304 RESID 85 (T): H 8.005 8.005 7.851 0.154 RESID 86 (G): N 110.816 110.816 111.425 -0.609 RESID 86 (G): C 173.491 173.491 173.805 -0.314 RESID 86 (G): CA 45.335 45.335 44.969 0.366 RESID 86 (G): H 8.246 8.246 8.670 -0.424 RESID 87 (Y): N 119.845 119.845 119.418 0.427 RESID 87 (Y): HA 4.505 4.505 4.493 0.012 RESID 87 (Y): C 175.166 175.166 176.905 -1.739 RESID 87 (Y): CA 58.010 58.010 58.903 -0.893 RESID 87 (Y): CB 39.058 39.058 39.177 -0.119 RESID 87 (Y): H 7.935 7.935 8.593 -0.658 RESID 88 (E): N 125.299 125.299 119.346 5.953 RESID 88 (E): HA 4.517 4.517 4.684 -0.167 RESID 88 (E): C 174.024 174.024 175.636 -1.612 RESID 88 (E): CA 53.851 53.851 54.998 -1.147 RESID 88 (E): CB 30.050 30.050 30.421 -0.371 RESID 88 (E): H 8.205 8.205 8.194 0.011 RESID 89 (P): HA 4.302 4.302 4.394 -0.092 RESID 89 (P): C 176.800 176.800 176.124 0.676 RESID 89 (P): CA 63.237 63.237 64.066 -0.829 RESID 89 (P): CB 32.100 32.100 32.198 -0.098 RESID 90 (N): N 118.411 118.411 114.914 3.497 RESID 90 (N): HA 4.658 4.658 4.785 -0.127 RESID 90 (N): C 175.462 175.462 173.029 2.433 RESID 90 (N): CA 53.497 53.497 52.668 0.829 RESID 90 (N): CB 38.809 38.809 39.561 -0.752 RESID 90 (N): H 8.649 8.649 7.866 0.783 RESID 91 (S): N 116.049 116.049 115.156 0.893 RESID 91 (S): HA 4.396 4.396 4.918 -0.522 RESID 91 (S): C 174.844 174.844 172.640 2.204 RESID 91 (S): CA 58.769 58.769 57.892 0.877 RESID 91 (S): CB 63.927 63.927 64.472 -0.545 RESID 91 (S): H 8.255 8.255 8.809 -0.554 RESID 92 (S): N 117.736 117.736 119.398 -1.662 RESID 92 (S): HA 4.414 4.414 5.126 -0.712 RESID 92 (S): C 174.749 174.749 173.184 1.565 RESID 92 (S): CA 58.651 58.651 58.141 0.510 RESID 92 (S): CB 63.952 63.952 64.915 -0.963 RESID 92 (S): H 8.399 8.399 8.593 -0.194 RESID 93 (S): N 117.731 117.731 116.352 1.379 RESID 93 (S): HA 4.437 4.437 4.578 -0.141 RESID 93 (S): C 174.918 174.918 172.635 2.283 RESID 93 (S): CA 58.696 58.696 58.496 0.200 RESID 93 (S): CB 63.822 63.822 63.957 -0.135 RESID 93 (S): H 8.308 8.308 8.282 0.026 RESID 94 (V): N 121.028 121.028 120.122 0.906 RESID 94 (V): HA 4.020 4.020 4.444 -0.424 RESID 94 (V): C 176.301 176.301 175.893 0.408 RESID 94 (V): CA 63.176 63.176 62.002 1.174 RESID 94 (V): CB 32.797 32.797 32.851 -0.054 RESID 94 (V): H 8.026 8.026 8.285 -0.259 RESID 95 (D): N 122.997 122.997 124.523 -1.526 RESID 95 (D): HA 4.537 4.537 4.749 -0.212 RESID 95 (D): C 176.937 176.937 176.589 0.348 RESID 95 (D): CA 54.806 54.806 53.977 0.829 RESID 95 (D): CB 41.014 41.014 40.868 0.146 RESID 95 (D): H 8.274 8.274 8.773 -0.499 RESID 96 (K): N 121.796 121.796 120.609 1.187 RESID 96 (K): HA 4.163 4.163 4.151 0.012 RESID 96 (K): C 177.534 177.534 177.782 -0.248 RESID 96 (K): CA 57.500 57.500 58.381 -0.881 RESID 96 (K): CB 32.171 32.171 32.484 -0.313 RESID 96 (K): H 8.159 8.159 8.053 0.106 RESID 97 (L): N 121.703 121.703 119.734 1.969 RESID 97 (L): HA 4.216 4.216 4.047 0.169 RESID 97 (L): C 177.892 177.892 178.304 -0.412 RESID 97 (L): CA 56.024 56.024 56.989 -0.965 RESID 97 (L): CB 41.755 41.755 40.797 0.958 RESID 97 (L): H 8.097 8.097 8.446 -0.349 RESID 98 (A): N 123.261 123.261 120.185 3.076 RESID 98 (A): HA 4.158 4.158 4.178 -0.020 RESID 98 (A): C 178.590 178.590 177.620 0.970 RESID 98 (A): CA 53.201 53.201 53.148 0.053 RESID 98 (A): CB 18.643 18.643 18.660 -0.017 RESID 98 (A): H 7.998 7.998 7.924 0.074 RESID 99 (A): N 121.686 121.686 122.753 -1.067 RESID 99 (A): HA 4.173 4.173 4.272 -0.099 RESID 99 (A): C 178.303 178.303 176.879 1.424 RESID 99 (A): CA 53.182 53.182 51.731 1.451 RESID 99 (A): CB 18.638 18.638 19.643 -1.005 RESID 99 (A): H 8.009 8.009 7.462 0.547 RESID 100 (A): N 121.570 121.570 124.060 -2.490 RESID 100 (A): HA 4.218 4.218 4.362 -0.144 RESID 100 (A): C 178.276 178.276 177.547 0.729 RESID 100 (A): CA 52.889 52.889 52.044 0.845 RESID 100 (A): CB 18.756 18.756 19.634 -0.878 RESID 100 (A): H 7.950 7.950 8.070 -0.120 RESID 101 (L): N 120.160 120.160 114.176 5.984 RESID 101 (L): HA 4.223 4.223 4.791 -0.568 RESID 101 (L): C 177.673 177.673 176.327 1.346 RESID 101 (L): CA 55.529 55.529 54.541 0.988 RESID 101 (L): CB 42.213 42.213 42.166 0.047 RESID 101 (L): H 7.931 7.931 8.162 -0.231 N HA C CA CB H RESID 3 (F): 0.942 0.011 -0.782 -0.726 -0.170 0.540 RESID 4 (N): -0.865 -0.385 0.695 0.209 0.191 -0.312 RESID 5 (L): 0.220 0.214 0.350 1.018 -0.337 -0.218 RESID 6 (A): -4.372 -0.510 1.568 1.683 -1.396 -0.256 RESID 7 (S): -4.117 -0.342 1.245 0.281 -0.836 -0.635 RESID 8 (L): 0.706 -0.455 1.005 0.122 0.226 -0.574 RESID 9 (N): -5.337 -0.419 0.916 -0.438 -0.699 -0.806 RESID 10 (E): 2.125 -1.270 0.379 1.173 -0.504 -0.356 RESID 11 (E): 0.072 -0.471 2.354 1.527 -0.164 -0.443 RESID 12 (M): 1.740 -0.113 0.019 0.548 -0.682 0.056 RESID 13 (F): -0.793 -0.041 1.237 -2.257 -1.790 0.132 RESID 14 (N): -2.160 -0.197 0.147 -0.823 -2.485 -0.775 RESID 15 (V): 2.243 0.046 1.395 -1.364 -0.370 -0.553 RESID 16 (A): 5.192 -0.030 0.875 0.617 -0.809 0.367 RESID 17 (A): -3.341 -0.349 0.646 -0.257 -1.324 -0.910 RESID 18 (L): 1.028 -0.295 0.902 -0.131 -0.697 -0.641 RESID 19 (T): -5.847 -0.173 0.983 0.284 0.200 -0.032 RESID 20 (K): -2.312 0.322 1.421 -0.696 -0.336 -0.362 RESID 21 (R): 5.661 -0.362 0.156 1.815 0.212 0.638 RESID 22 (A): -3.997 -0.097 1.736 0.468 0.581 0.568 RESID 23 (D): -3.129 0.018 0.030 -0.469 0.552 -1.920 RESID 24 (A): 2.180 -0.144 -0.755 0.535 -0.636 -0.186 RESID 25 (K): -1.584 -0.078 -1.468 1.309 0.172 1.248 RESID 26 (K): -2.472 -0.191 0.425 1.288 0.414 -0.580 RESID 27 (L): -1.082 0.302 -1.232 -0.150 -1.154 -0.135 RESID 28 (A): 0.646 -0.600 0.068 1.460 -1.726 0.193 RESID 29 (K): -5.269 -0.088 1.923 0.615 0.146 0.306 RESID 30 (Q): 3.251 -0.071 0.322 0.581 0.980 0.004 RESID 31 (L): -0.467 -0.526 1.322 1.853 -1.388 0.998 RESID 32 (M): -0.629 -0.311 1.113 -0.693 -1.329 0.052 RESID 33 (G): -4.308 ----- -0.592 0.408 ----- -0.579 RESID 34 (N): -4.205 0.227 -1.875 -1.462 0.678 -0.640 RESID 35 (D): -1.407 0.039 0.210 -0.423 -0.595 0.214 RESID 36 (K): -0.932 0.047 1.663 -0.231 1.051 -0.527 RESID 37 (L): 2.480 -0.344 -0.620 0.210 0.362 -0.210 RESID 38 (A): -1.465 -0.629 -2.930 0.076 -1.241 -0.420 RESID 39 (D): -5.227 -0.487 0.319 -0.503 0.027 -0.798 RESID 40 (A): -1.352 -0.411 0.651 0.795 -1.478 -0.769 RESID 41 (A): 1.487 -0.908 -0.591 0.439 -1.793 -0.031 RESID 42 (Y): -1.861 -0.296 1.668 -2.467 -2.640 -0.799 RESID 43 (I): -0.353 0.286 0.864 3.661 2.558 0.302 RESID 44 (W): 0.965 -0.103 3.137 1.412 1.158 0.841 RESID 45 (W): 3.863 0.373 -0.523 -1.259 -0.042 2.251 RESID 46 (Q): 2.022 0.398 2.697 0.861 -1.243 0.453 RESID 47 (H): 1.105 0.012 -0.450 -5.034 -0.755 1.074 RESID 48 (N): -0.065 -0.277 -1.562 0.740 -0.027 0.222 RESID 49 (R): -1.560 -0.152 -0.505 0.603 -1.304 -0.373 RESID 50 (V): 1.930 0.166 2.333 0.017 -2.489 0.843 RESID 51 (T): 3.780 0.116 0.617 0.774 0.872 0.705 RESID 52 (L): -7.477 0.004 0.866 0.511 -1.202 -0.147 RESID 53 (D): 0.357 0.297 0.636 0.227 -0.493 0.124 RESID 54 (Q): 0.240 ----- 2.092 1.002 0.491 0.123 RESID 55 (I): 1.197 ----- -0.607 -1.702 -2.326 0.228 RESID 56 (D): 1.720 1.048 -0.204 0.806 1.933 0.289 RESID 57 (T): -1.488 0.326 -0.293 1.321 -0.018 0.713 RESID 58 (F): 1.805 0.305 0.246 -1.288 -0.470 0.295 RESID 59 (L): -0.121 0.126 0.984 -0.236 -2.070 0.191 RESID 60 (K): 0.758 -0.254 -1.056 0.559 0.320 0.280 RESID 61 (L): 4.913 0.110 0.848 -0.282 0.521 0.103 RESID 62 (A): -1.365 -0.302 0.878 2.074 -0.085 0.151 RESID 63 (S): -3.435 -1.160 -3.943 2.580 -2.534 0.310 RESID 67 (Q): 4.783 -0.030 -0.215 0.408 -0.913 0.183 RESID 68 (G): -1.241 ----- 0.380 0.470 ----- 0.305 RESID 69 (A): -1.393 -0.126 0.858 0.688 -0.825 -0.340 RESID 70 (K): -0.899 -0.252 -1.091 0.381 ----- -0.699 RESID 71 (Y): -2.792 0.921 -0.986 -4.416 2.552 -0.724 RESID 72 (N): 4.402 0.283 -1.179 2.623 0.341 0.074 RESID 73 (Q): 0.063 0.147 0.474 0.694 0.470 1.628 RESID 74 (I): 3.289 0.529 0.254 0.578 0.567 0.519 RESID 75 (Y): -1.098 -0.380 -0.345 1.648 0.050 -0.944 RESID 76 (N): -3.234 -0.000 1.598 -0.388 ----- 0.939 RESID 77 (S): 1.554 0.228 0.528 1.100 ----- 0.748 RESID 78 (Y): 2.660 -0.028 0.029 -1.531 -1.556 0.162 RESID 79 (M): -0.284 -0.409 -0.368 1.139 0.077 0.500 RESID 80 (M): -0.617 -0.074 1.819 1.346 0.125 -0.401 RESID 81 (H): 4.351 -0.227 -0.349 1.060 -0.253 0.676 RESID 82 (L): -0.348 -0.254 0.442 0.216 0.613 -0.190 RESID 83 (G): -1.210 ----- 0.058 0.003 ----- -0.119 RESID 84 (L): 5.499 -0.402 -0.061 1.728 0.690 -0.120 RESID 85 (T): -5.074 -0.242 -0.100 -0.129 0.304 0.154 RESID 86 (G): -0.609 ----- -0.314 0.366 ----- -0.424 RESID 87 (Y): 0.427 0.012 -1.739 -0.893 -0.119 -0.658 RESID 88 (E): 5.953 -0.167 -1.612 -1.147 -0.371 0.011 RESID 89 (P): ----- -0.092 0.676 -0.829 -0.098 ----- RESID 90 (N): 3.497 -0.127 2.433 0.829 -0.752 0.783 RESID 91 (S): 0.893 -0.522 2.204 0.877 -0.545 -0.554 RESID 92 (S): -1.662 -0.712 1.565 0.510 -0.963 -0.194 RESID 93 (S): 1.379 -0.141 2.283 0.200 -0.135 0.026 RESID 94 (V): 0.906 -0.424 0.408 1.174 -0.054 -0.259 RESID 95 (D): -1.526 -0.212 0.348 0.829 0.146 -0.499 RESID 96 (K): 1.187 0.012 -0.248 -0.881 -0.313 0.106 RESID 97 (L): 1.969 0.169 -0.412 -0.965 0.958 -0.349 RESID 98 (A): 3.076 -0.020 0.970 0.053 -0.017 0.074 RESID 99 (A): -1.067 -0.099 1.424 1.451 -1.005 0.547 RESID 100 (A): -2.490 -0.144 0.729 0.845 -0.878 -0.120 RESID 101 (L): 5.984 -0.568 1.346 0.988 0.047 -0.231 DATA CS_STAT_INFO N RMS: 2.855 ppm Count: 96 Average Difference: 0.026 +/- 2.869 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 99 Average Difference: 0.108 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.244 ppm Count: 97 Average Difference: -0.357 +/- 1.198 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 97 Average Difference: -0.253 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 90 Average Difference: 0.327 +/- 1.014 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 96 Average Difference: -0.005 +/- 0.605 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.138 118.138 117.174 0.964 RESID 2 (N): HA 4.638 4.638 4.380 0.258 RESID 2 (N): C 174.541 174.541 174.717 -0.176 RESID 2 (N): CA 53.194 53.194 53.500 -0.306 RESID 2 (N): CB 39.191 39.191 37.175 2.017 RESID 2 (N): H 8.331 8.331 8.366 -0.035 RESID 3 (F): N 121.233 121.233 119.206 2.027 RESID 3 (F): HA 4.418 4.418 4.615 -0.197 RESID 3 (F): C 174.939 174.939 176.601 -1.662 RESID 3 (F): CA 57.817 57.817 58.265 -0.448 RESID 3 (F): CB 39.377 39.377 39.105 0.272 RESID 3 (F): H 8.358 8.358 8.032 0.326 RESID 4 (N): N 121.091 121.091 120.424 0.667 RESID 4 (N): HA 4.614 4.614 4.675 -0.061 RESID 4 (N): C 175.107 175.107 174.841 0.266 RESID 4 (N): CA 52.869 52.869 53.478 -0.609 RESID 4 (N): CB 38.853 38.853 39.017 -0.164 RESID 4 (N): H 8.333 8.333 8.154 0.179 RESID 5 (L): N 123.882 123.882 113.660 10.222 RESID 5 (L): HA 4.597 4.597 4.823 -0.226 RESID 5 (L): C 177.372 177.372 175.803 1.569 RESID 5 (L): CA 56.030 56.030 54.506 1.524 RESID 5 (L): CB 41.775 41.775 40.974 0.801 RESID 5 (L): H 8.259 8.259 8.191 0.068 RESID 6 (A): N 122.630 122.630 122.490 0.140 RESID 6 (A): HA 4.213 4.213 4.588 -0.375 RESID 6 (A): C 178.088 178.088 176.219 1.869 RESID 6 (A): CA 53.201 53.201 51.697 1.504 RESID 6 (A): CB 18.533 18.533 20.442 -1.909 RESID 6 (A): H 8.132 8.132 7.646 0.486 RESID 7 (S): N 113.309 113.309 115.387 -2.078 RESID 7 (S): HA 4.333 4.333 4.348 -0.015 RESID 7 (S): C 174.347 174.347 174.847 -0.500 RESID 7 (S): CA 58.244 58.244 58.175 0.069 RESID 7 (S): CB 63.655 63.655 63.757 -0.102 RESID 7 (S): H 7.866 7.866 8.320 -0.454 RESID 8 (L): N 123.236 123.236 123.119 0.117 RESID 8 (L): HA 4.156 4.156 4.402 -0.246 RESID 8 (L): C 176.617 176.617 176.003 0.614 RESID 8 (L): CA 55.368 55.368 54.971 0.397 RESID 8 (L): CB 42.800 42.800 42.106 0.694 RESID 8 (L): H 7.786 7.786 8.359 -0.573 RESID 9 (N): N 120.087 120.087 125.498 -5.411 RESID 9 (N): HA 4.502 4.502 5.018 -0.516 RESID 9 (N): C 175.557 175.557 174.658 0.899 RESID 9 (N): CA 52.922 52.922 52.901 0.021 RESID 9 (N): CB 38.529 38.529 39.522 -0.993 RESID 9 (N): H 8.127 8.127 8.758 -0.631 RESID 10 (E): N 121.943 121.943 120.591 1.352 RESID 10 (E): HA 3.419 3.419 4.725 -1.306 RESID 10 (E): C 176.176 176.176 175.700 0.476 RESID 10 (E): CA 58.261 58.261 56.960 1.301 RESID 10 (E): CB 29.371 29.371 29.948 -0.577 RESID 10 (E): H 8.479 8.479 8.896 -0.417 RESID 11 (E): N 117.932 117.932 118.616 -0.684 RESID 11 (E): HA 3.893 3.893 4.364 -0.471 RESID 11 (E): C 178.292 178.292 175.789 2.503 RESID 11 (E): CA 57.418 57.418 55.903 1.515 RESID 11 (E): CB 28.967 28.967 29.392 -0.425 RESID 11 (E): H 7.876 7.876 8.438 -0.562 RESID 12 (M): N 118.969 118.969 116.959 2.010 RESID 12 (M): HA 3.810 3.810 3.996 -0.186 RESID 12 (M): C 175.419 175.419 175.192 0.227 RESID 12 (M): CA 57.481 57.481 55.650 1.831 RESID 12 (M): CB 32.160 32.160 32.647 -0.487 RESID 12 (M): H 7.524 7.524 7.613 -0.089 RESID 13 (F): N 113.294 113.294 114.742 -1.448 RESID 13 (F): HA 4.463 4.463 4.509 -0.046 RESID 13 (F): C 176.009 176.009 174.897 1.112 RESID 13 (F): CA 54.932 54.932 57.214 -2.282 RESID 13 (F): CB 37.856 37.856 39.441 -1.585 RESID 13 (F): H 6.975 6.975 6.891 0.084 RESID 14 (N): N 116.706 116.706 118.467 -1.761 RESID 14 (N): HA 4.778 4.778 4.992 -0.214 RESID 14 (N): C 176.202 176.202 176.233 -0.031 RESID 14 (N): CA 52.333 52.333 53.189 -0.856 RESID 14 (N): CB 36.421 36.421 38.673 -2.252 RESID 14 (N): H 7.211 7.211 8.054 -0.843 RESID 15 (V): N 121.352 121.352 119.238 2.114 RESID 15 (V): HA 3.642 3.642 3.514 0.128 RESID 15 (V): C 177.523 177.523 175.951 1.572 RESID 15 (V): CA 63.407 63.407 64.957 -1.550 RESID 15 (V): CB 31.120 31.120 31.478 -0.358 RESID 15 (V): H 7.971 7.971 8.529 -0.558 RESID 16 (A): N 124.345 124.345 118.836 5.509 RESID 16 (A): HA 4.170 4.170 4.371 -0.201 RESID 16 (A): C 178.288 178.288 177.345 0.943 RESID 16 (A): CA 54.170 54.170 53.300 0.870 RESID 16 (A): CB 17.945 17.945 18.804 -0.859 RESID 16 (A): H 8.414 8.414 8.013 0.401 RESID 17 (A): N 116.960 116.960 120.272 -3.312 RESID 17 (A): HA 4.309 4.309 4.615 -0.306 RESID 17 (A): C 177.660 177.660 177.207 0.453 RESID 17 (A): CA 51.666 51.666 51.922 -0.256 RESID 17 (A): CB 19.331 19.331 20.533 -1.202 RESID 17 (A): H 7.099 7.099 8.022 -0.923 RESID 18 (L): N 119.640 119.640 119.983 -0.343 RESID 18 (L): HA 4.479 4.479 4.642 -0.163 RESID 18 (L): C 176.424 176.424 175.799 0.625 RESID 18 (L): CA 54.960 54.960 55.116 -0.156 RESID 18 (L): CB 42.000 42.000 42.517 -0.517 RESID 18 (L): H 7.256 7.256 7.873 -0.617 RESID 19 (T): N 110.240 110.240 116.052 -5.812 RESID 19 (T): HA 4.389 4.389 4.606 -0.217 RESID 19 (T): C 174.905 174.905 173.998 0.907 RESID 19 (T): CA 61.970 61.970 61.497 0.473 RESID 19 (T): CB 70.500 70.500 70.158 0.342 RESID 19 (T): H 8.319 8.319 8.392 -0.073 RESID 20 (K): N 121.645 121.645 124.696 -3.051 RESID 20 (K): HA 4.724 4.724 4.400 0.324 RESID 20 (K): C 177.100 177.100 175.473 1.627 RESID 20 (K): CA 54.890 54.890 55.660 -0.770 RESID 20 (K): CB 33.700 33.700 33.960 -0.260 RESID 20 (K): H 7.854 7.854 8.125 -0.271 RESID 21 (R): N 126.200 126.200 120.428 5.772 RESID 21 (R): HA 3.831 3.831 4.078 -0.247 RESID 21 (R): C 178.431 178.431 178.073 0.358 RESID 21 (R): CA 60.280 60.280 58.289 1.991 RESID 21 (R): CB 30.600 30.600 30.375 0.225 RESID 21 (R): H 9.171 9.171 8.436 0.735 RESID 22 (A): N 118.555 118.555 122.454 -3.899 RESID 22 (A): HA 4.053 4.053 4.164 -0.111 RESID 22 (A): C 180.573 180.573 178.948 1.625 RESID 22 (A): CA 55.480 55.480 54.740 0.740 RESID 22 (A): CB 18.700 18.700 18.174 0.526 RESID 22 (A): H 8.982 8.982 8.169 0.813 RESID 23 (D): N 116.363 116.363 119.787 -3.424 RESID 23 (D): HA 4.455 4.455 4.422 0.033 RESID 23 (D): C 178.418 178.418 178.336 0.082 RESID 23 (D): CA 56.697 56.697 57.490 -0.793 RESID 23 (D): CB 41.260 41.260 40.420 0.840 RESID 23 (D): H 6.880 6.880 8.573 -1.693 RESID 24 (A): N 124.072 124.072 119.356 4.716 RESID 24 (A): HA 4.307 4.307 4.323 -0.016 RESID 24 (A): C 178.301 178.301 179.172 -0.871 RESID 24 (A): CA 55.376 55.376 55.070 0.306 RESID 24 (A): CB 17.900 17.900 18.399 -0.499 RESID 24 (A): H 7.882 7.882 8.359 -0.477 RESID 25 (K): N 118.064 118.064 118.071 -0.007 RESID 25 (K): HA 3.748 3.748 3.975 -0.227 RESID 25 (K): C 177.149 177.149 178.219 -1.070 RESID 25 (K): CA 60.613 60.613 58.748 1.865 RESID 25 (K): CB 32.433 32.433 32.056 0.377 RESID 25 (K): H 8.799 8.799 7.431 1.368 RESID 26 (K): N 116.995 116.995 120.332 -3.337 RESID 26 (K): HA 3.919 3.919 4.148 -0.229 RESID 26 (K): C 179.262 179.262 178.690 0.572 RESID 26 (K): CA 59.980 59.980 59.184 0.796 RESID 26 (K): CB 32.370 32.370 32.318 0.052 RESID 26 (K): H 7.507 7.507 8.031 -0.524 RESID 27 (L): N 118.319 118.319 119.814 -1.495 RESID 27 (L): HA 4.387 4.387 4.118 0.269 RESID 27 (L): C 178.187 178.187 179.004 -0.817 RESID 27 (L): CA 57.928 57.928 58.175 -0.246 RESID 27 (L): CB 40.941 40.941 42.292 -1.351 RESID 27 (L): H 7.359 7.359 7.808 -0.449 RESID 28 (A): N 121.257 121.257 119.935 1.322 RESID 28 (A): HA 3.677 3.677 4.349 -0.672 RESID 28 (A): C 179.000 179.000 178.940 0.060 RESID 28 (A): CA 56.364 56.364 54.749 1.615 RESID 28 (A): CB 16.138 16.138 17.859 -1.721 RESID 28 (A): H 8.571 8.571 7.730 0.841 RESID 29 (K): N 114.495 114.495 119.984 -5.489 RESID 29 (K): HA 3.834 3.834 3.931 -0.097 RESID 29 (K): C 180.597 180.597 178.524 2.073 RESID 29 (K): CA 60.073 60.073 59.588 0.485 RESID 29 (K): CB 32.334 32.334 32.250 0.084 RESID 29 (K): H 8.312 8.312 7.662 0.650 RESID 30 (Q): N 119.983 119.983 117.401 2.582 RESID 30 (Q): HA 4.120 4.120 4.169 -0.049 RESID 30 (Q): C 179.114 179.114 178.734 0.380 RESID 30 (Q): CA 59.063 59.063 58.653 0.410 RESID 30 (Q): CB 29.010 29.010 28.188 0.822 RESID 30 (Q): H 7.793 7.793 7.684 0.109 RESID 31 (L): N 117.633 117.633 119.649 -2.016 RESID 31 (L): HA 3.927 3.927 4.316 -0.389 RESID 31 (L): C 178.747 178.747 178.179 0.568 RESID 31 (L): CA 57.608 57.608 56.829 0.779 RESID 31 (L): CB 41.099 41.099 42.246 -1.147 RESID 31 (L): H 8.348 8.348 7.333 1.015 RESID 32 (M): N 115.087 115.087 115.450 -0.363 RESID 32 (M): HA 4.291 4.291 4.500 -0.209 RESID 32 (M): C 178.337 178.337 177.758 0.579 RESID 32 (M): CA 56.190 56.190 57.334 -1.144 RESID 32 (M): CB 33.237 33.237 33.450 -0.213 RESID 32 (M): H 8.083 8.083 7.957 0.126 RESID 33 (G): N 102.979 102.979 107.866 -4.887 RESID 33 (G): C 173.716 173.716 174.480 -0.764 RESID 33 (G): CA 45.341 45.341 45.107 0.234 RESID 33 (G): H 7.514 7.514 7.879 -0.365 RESID 34 (N): N 117.931 117.931 122.680 -4.749 RESID 34 (N): HA 4.911 4.911 4.693 0.218 RESID 34 (N): C 173.721 173.721 175.877 -2.156 RESID 34 (N): CA 52.465 52.465 53.897 -1.432 RESID 34 (N): CB 39.303 39.303 38.664 0.639 RESID 34 (N): H 7.176 7.176 8.232 -1.056 RESID 35 (D): N 125.367 125.367 126.529 -1.162 RESID 35 (D): HA 4.396 4.396 4.341 0.055 RESID 35 (D): C 177.810 177.810 177.501 0.309 RESID 35 (D): CA 57.193 57.193 57.490 -0.297 RESID 35 (D): CB 40.007 40.007 40.840 -0.833 RESID 35 (D): H 8.857 8.857 8.710 0.147 RESID 36 (K): N 119.269 119.269 120.798 -1.529 RESID 36 (K): HA 4.146 4.146 4.122 0.024 RESID 36 (K): C 179.704 179.704 178.003 1.701 RESID 36 (K): CA 58.391 58.391 58.435 -0.044 RESID 36 (K): CB 31.904 31.904 30.756 1.148 RESID 36 (K): H 7.972 7.972 8.448 -0.476 RESID 37 (L): N 122.961 122.961 120.022 2.939 RESID 37 (L): HA 3.938 3.938 4.328 -0.390 RESID 37 (L): C 177.699 177.699 177.929 -0.230 RESID 37 (L): CA 56.863 56.863 56.813 0.050 RESID 37 (L): CB 42.072 42.072 41.812 0.260 RESID 37 (L): H 7.370 7.370 7.707 -0.337 RESID 38 (A): N 120.603 120.603 121.781 -1.178 RESID 38 (A): HA 3.270 3.270 3.893 -0.623 RESID 38 (A): C 176.450 176.450 179.425 -2.975 RESID 38 (A): CA 55.268 55.268 55.218 0.050 RESID 38 (A): CB 16.619 16.619 17.842 -1.223 RESID 38 (A): H 7.918 7.918 8.130 -0.212 RESID 39 (D): N 113.981 113.981 119.097 -5.116 RESID 39 (D): HA 4.082 4.082 4.584 -0.502 RESID 39 (D): C 178.258 178.258 177.872 0.386 RESID 39 (D): CA 57.308 57.308 57.790 -0.482 RESID 39 (D): CB 40.859 40.859 40.808 0.051 RESID 39 (D): H 7.594 7.594 8.357 -0.763 RESID 40 (A): N 119.475 119.475 120.892 -1.417 RESID 40 (A): HA 3.831 3.831 4.256 -0.425 RESID 40 (A): C 179.459 179.459 178.849 0.610 RESID 40 (A): CA 54.590 54.590 53.796 0.794 RESID 40 (A): CB 17.241 17.241 18.765 -1.524 RESID 40 (A): H 6.934 6.934 7.656 -0.722 RESID 41 (A): N 124.918 124.918 123.535 1.383 RESID 41 (A): HA 1.920 1.920 2.808 -0.888 RESID 41 (A): C 177.309 177.309 177.901 -0.592 RESID 41 (A): CA 54.473 54.473 54.042 0.431 RESID 41 (A): CB 16.412 16.412 18.193 -1.781 RESID 41 (A): H 7.384 7.384 7.469 -0.085 RESID 42 (Y): N 115.340 115.340 117.235 -1.895 RESID 42 (Y): HA 4.164 4.164 4.450 -0.286 RESID 42 (Y): C 179.228 179.228 177.613 1.615 RESID 42 (Y): CA 58.300 58.300 60.781 -2.481 RESID 42 (Y): CB 35.365 35.365 38.009 -2.644 RESID 42 (Y): H 7.639 7.639 8.419 -0.780 RESID 43 (I): N 117.754 117.754 118.011 -0.257 RESID 43 (I): HA 3.839 3.839 3.457 0.383 RESID 43 (I): C 178.090 178.090 177.387 0.703 RESID 43 (I): CA 64.721 64.721 61.287 3.434 RESID 43 (I): CB 39.511 39.511 36.587 2.924 RESID 43 (I): H 7.321 7.321 7.023 0.298 RESID 44 (W): N 124.439 124.439 123.497 0.942 RESID 44 (W): HA 4.049 4.049 4.276 -0.227 RESID 44 (W): C 181.073 181.073 178.273 2.800 RESID 44 (W): CA 63.008 63.008 61.139 1.869 RESID 44 (W): CB 30.286 30.286 29.200 1.086 RESID 44 (W): H 8.016 8.016 6.988 1.028 RESID 45 (W): N 121.640 121.640 117.510 4.130 RESID 45 (W): HA 4.537 4.537 4.168 0.369 RESID 45 (W): C 178.515 178.515 179.031 -0.516 RESID 45 (W): CA 58.862 58.862 60.272 -1.410 RESID 45 (W): CB 28.572 28.572 28.663 -0.091 RESID 45 (W): H 10.044 10.044 7.847 2.197 RESID 46 (Q): N 120.394 120.394 118.742 1.652 RESID 46 (Q): HA 4.276 4.276 4.029 0.247 RESID 46 (Q): C 180.992 180.992 178.266 2.726 RESID 46 (Q): CA 59.809 59.809 59.070 0.739 RESID 46 (Q): CB 26.732 26.732 28.401 -1.669 RESID 46 (Q): H 8.652 8.652 8.465 0.187 RESID 47 (H): N 118.999 118.999 117.631 1.368 RESID 47 (H): HA 4.304 4.304 4.228 0.076 RESID 47 (H): C 175.745 175.745 175.987 -0.242 RESID 47 (H): CA 53.405 53.405 57.869 -4.464 RESID 47 (H): CB 28.839 28.839 29.552 -0.713 RESID 47 (H): H 8.640 8.640 7.756 0.884 RESID 48 (N): N 115.577 115.577 115.447 0.130 RESID 48 (N): HA 4.387 4.387 4.638 -0.251 RESID 48 (N): C 172.379 172.379 174.410 -2.031 RESID 48 (N): CA 53.783 53.783 53.074 0.709 RESID 48 (N): CB 38.582 38.582 38.808 -0.226 RESID 48 (N): H 7.851 7.851 7.671 0.180 RESID 49 (R): N 114.746 114.746 115.171 -0.425 RESID 49 (R): HA 3.837 3.837 4.032 -0.195 RESID 49 (R): C 175.105 175.105 175.657 -0.552 RESID 49 (R): CA 57.252 57.252 56.695 0.557 RESID 49 (R): CB 26.100 26.100 26.942 -0.842 RESID 49 (R): H 7.790 7.790 8.218 -0.428 RESID 50 (V): N 120.612 120.612 119.875 0.737 RESID 50 (V): HA 4.169 4.169 3.974 0.195 RESID 50 (V): C 178.261 178.261 175.927 2.334 RESID 50 (V): CA 63.272 63.272 64.020 -0.748 RESID 50 (V): CB 31.060 31.060 33.204 -2.144 RESID 50 (V): H 8.556 8.556 7.748 0.808 RESID 51 (T): N 122.788 122.788 120.720 2.068 RESID 51 (T): HA 4.761 4.761 4.640 0.121 RESID 51 (T): C 176.097 176.097 175.293 0.804 RESID 51 (T): CA 60.823 60.823 59.336 1.487 RESID 51 (T): CB 71.497 71.497 70.522 0.975 RESID 51 (T): H 8.706 8.706 8.174 0.532 RESID 52 (L): N 120.755 120.755 127.736 -6.981 RESID 52 (L): HA 3.996 3.996 3.989 0.007 RESID 52 (L): C 179.154 179.154 178.368 0.786 RESID 52 (L): CA 58.472 58.472 57.538 0.934 RESID 52 (L): CB 40.238 40.238 41.430 -1.192 RESID 52 (L): H 8.990 8.990 8.946 0.044 RESID 53 (D): N 117.391 117.391 116.466 0.925 RESID 53 (D): HA 4.547 4.547 4.310 0.237 RESID 53 (D): C 178.795 178.795 178.235 0.560 RESID 53 (D): CA 57.267 57.267 56.949 0.318 RESID 53 (D): CB 40.462 40.462 40.353 0.109 RESID 53 (D): H 8.204 8.204 7.914 0.290 RESID 54 (Q): N 119.886 119.886 119.153 0.733 RESID 54 (Q): C 179.913 179.913 177.835 2.078 RESID 54 (Q): CA 59.022 59.022 58.389 0.633 RESID 54 (Q): CB 29.100 29.100 29.221 -0.121 RESID 54 (Q): H 7.761 7.761 7.605 0.156 RESID 55 (I): N 121.501 121.501 119.886 1.615 RESID 55 (I): C 177.425 177.425 178.097 -0.672 RESID 55 (I): CA 61.603 61.603 63.364 -1.761 RESID 55 (I): CB 33.900 33.900 36.350 -2.450 RESID 55 (I): H 7.864 7.864 7.496 0.368 RESID 56 (D): N 122.017 122.017 119.088 2.929 RESID 56 (D): HA 4.337 4.337 3.404 0.933 RESID 56 (D): C 177.692 177.692 177.950 -0.258 RESID 56 (D): CA 58.337 58.337 56.575 1.762 RESID 56 (D): CB 42.299 42.299 40.525 1.774 RESID 56 (D): H 8.840 8.840 8.472 0.368 RESID 57 (T): N 114.652 114.652 115.706 -1.054 RESID 57 (T): HA 4.239 4.239 4.143 0.096 RESID 57 (T): C 176.138 176.138 175.806 0.332 RESID 57 (T): CA 67.433 67.433 64.514 2.919 RESID 57 (T): CB 68.636 68.636 68.905 -0.269 RESID 57 (T): H 8.148 8.148 7.665 0.483 RESID 58 (F): N 124.453 124.453 124.007 0.446 RESID 58 (F): HA 4.598 4.598 4.297 0.301 RESID 58 (F): C 176.122 176.122 175.809 0.313 RESID 58 (F): CA 59.150 59.150 60.578 -1.428 RESID 58 (F): CB 38.571 38.571 38.955 -0.384 RESID 58 (F): H 7.650 7.650 7.633 0.017 RESID 59 (L): N 120.652 120.652 119.689 0.963 RESID 59 (L): HA 3.423 3.423 3.292 0.131 RESID 59 (L): C 179.603 179.603 178.540 1.063 RESID 59 (L): CA 57.710 57.710 57.923 -0.214 RESID 59 (L): CB 39.800 39.800 41.754 -1.954 RESID 59 (L): H 8.543 8.543 8.066 0.477 RESID 60 (K): N 119.870 119.870 118.542 1.328 RESID 60 (K): HA 3.563 3.563 3.783 -0.220 RESID 60 (K): C 178.258 178.258 179.036 -0.778 RESID 60 (K): CA 59.797 59.797 59.242 0.555 RESID 60 (K): CB 32.464 32.464 32.057 0.407 RESID 60 (K): H 8.105 8.105 7.242 0.863 RESID 61 (L): N 120.600 120.600 116.222 4.378 RESID 61 (L): HA 4.117 4.117 4.011 0.106 RESID 61 (L): C 178.029 178.029 177.111 0.918 RESID 61 (L): CA 56.880 56.880 57.190 -0.310 RESID 61 (L): CB 42.059 42.059 41.455 0.604 RESID 61 (L): H 7.496 7.496 7.366 0.130 RESID 62 (A): N 118.900 118.900 119.226 -0.326 RESID 62 (A): HA 3.901 3.901 4.187 -0.286 RESID 62 (A): C 178.505 178.505 177.688 0.817 RESID 62 (A): CA 54.603 54.603 52.704 1.899 RESID 62 (A): CB 19.400 19.400 19.208 0.192 RESID 62 (A): H 7.827 7.827 7.474 0.353 RESID 63 (S): N 111.351 111.351 114.199 -2.848 RESID 63 (S): HA 3.390 3.390 4.615 -1.225 RESID 63 (S): C 170.257 170.257 173.546 -3.289 RESID 63 (S): CA 59.687 59.687 57.424 2.263 RESID 63 (S): CB 62.300 62.300 64.518 -2.218 RESID 63 (S): H 7.839 7.839 7.664 0.175 RESID 67 (Q): N 122.300 122.300 116.232 6.068 RESID 67 (Q): HA 4.009 4.009 4.005 0.004 RESID 67 (Q): C 176.000 176.000 176.338 -0.338 RESID 67 (Q): CA 56.950 56.950 56.788 0.162 RESID 67 (Q): CB 26.500 26.500 27.124 -0.624 RESID 67 (Q): H 8.201 8.201 8.290 -0.089 RESID 68 (G): N 105.200 105.200 106.149 -0.949 RESID 68 (G): C 174.914 174.914 174.746 0.168 RESID 68 (G): CA 45.622 45.622 45.401 0.221 RESID 68 (G): H 8.512 8.512 8.163 0.349 RESID 69 (A): N 125.585 125.585 126.518 -0.933 RESID 69 (A): HA 4.020 4.020 4.171 -0.151 RESID 69 (A): C 180.176 180.176 179.455 0.721 RESID 69 (A): CA 55.000 55.000 54.246 0.754 RESID 69 (A): CB 18.200 18.200 19.072 -0.872 RESID 69 (A): H 8.046 8.046 8.490 -0.444 RESID 70 (K): N 116.500 116.500 118.279 -1.779 RESID 70 (K): HA 3.923 3.923 4.135 -0.212 RESID 70 (K): C 176.800 176.800 178.146 -1.346 RESID 70 (K): CA 58.530 58.530 57.978 0.552 RESID 70 (K): H 7.928 7.928 8.521 -0.593 RESID 71 (Y): N 116.400 116.400 120.083 -3.683 RESID 71 (Y): HA 5.173 5.173 4.237 0.936 RESID 71 (Y): C 175.800 175.800 176.915 -1.115 RESID 71 (Y): CA 55.810 55.810 60.729 -4.919 RESID 71 (Y): CB 40.500 40.500 37.866 2.634 RESID 71 (Y): H 7.465 7.465 8.015 -0.550 RESID 72 (N): N 120.200 120.200 115.956 4.244 RESID 72 (N): HA 4.421 4.421 4.100 0.321 RESID 72 (N): C 176.000 176.000 176.892 -0.892 RESID 72 (N): CA 56.600 56.600 54.417 2.183 RESID 72 (N): CB 38.690 38.690 38.291 0.399 RESID 72 (N): H 7.675 7.675 7.619 0.056 RESID 73 (Q): N 119.800 119.800 120.333 -0.533 RESID 73 (Q): HA 4.212 4.212 4.111 0.101 RESID 73 (Q): C 178.600 178.600 177.774 0.826 RESID 73 (Q): CA 59.610 59.610 59.072 0.538 RESID 73 (Q): CB 29.460 29.460 28.686 0.773 RESID 73 (Q): H 9.111 9.111 7.283 1.828 RESID 74 (I): N 119.200 119.200 115.414 3.786 RESID 74 (I): HA 4.409 4.409 3.960 0.449 RESID 74 (I): C 177.100 177.100 177.050 0.050 RESID 74 (I): CA 63.410 63.410 62.849 0.561 RESID 74 (I): CB 37.700 37.700 37.006 0.694 RESID 74 (I): H 7.944 7.944 7.497 0.447 RESID 75 (Y): N 119.600 119.600 121.437 -1.837 RESID 75 (Y): HA 3.891 3.891 4.376 -0.485 RESID 75 (Y): C 176.800 176.800 176.540 0.260 RESID 75 (Y): CA 62.650 62.650 60.500 2.150 RESID 75 (Y): CB 38.950 38.950 39.222 -0.272 RESID 75 (Y): H 6.718 6.718 7.654 -0.936 RESID 76 (N): N 115.900 115.900 118.704 -2.804 RESID 76 (N): HA 4.385 4.385 4.270 0.115 RESID 76 (N): C 178.600 178.600 177.056 1.544 RESID 76 (N): CA 56.310 56.310 56.540 -0.230 RESID 76 (N): H 8.901 8.901 7.991 0.910 RESID 77 (S): N 117.000 117.000 116.920 0.080 RESID 77 (S): HA 4.219 4.219 3.851 0.368 RESID 77 (S): C 176.800 176.800 176.303 0.497 RESID 77 (S): CA 62.600 62.600 61.066 1.534 RESID 77 (S): H 8.512 8.512 7.688 0.824 RESID 78 (Y): N 125.400 125.400 122.750 2.650 RESID 78 (Y): HA 4.379 4.379 4.264 0.115 RESID 78 (Y): C 176.600 176.600 177.186 -0.586 RESID 78 (Y): CA 59.800 59.800 61.788 -1.988 RESID 78 (Y): CB 37.200 37.200 38.180 -0.980 RESID 78 (Y): H 8.299 8.299 7.873 0.426 RESID 79 (M): N 118.400 118.400 117.569 0.831 RESID 79 (M): HA 3.421 3.421 3.921 -0.500 RESID 79 (M): C 178.400 178.400 178.493 -0.093 RESID 79 (M): CA 60.400 60.400 59.534 0.866 RESID 79 (M): CB 32.750 32.750 32.598 0.152 RESID 79 (M): H 8.264 8.264 7.723 0.541 RESID 80 (M): N 117.172 117.172 117.814 -0.642 RESID 80 (M): HA 4.136 4.136 4.164 -0.028 RESID 80 (M): C 179.418 179.418 177.515 1.903 RESID 80 (M): CA 58.419 58.419 58.474 -0.055 RESID 80 (M): CB 32.400 32.400 32.141 0.259 RESID 80 (M): H 7.907 7.907 8.246 -0.339 RESID 81 (H): N 121.510 121.510 118.113 3.397 RESID 81 (H): HA 4.123 4.123 4.340 -0.217 RESID 81 (H): C 177.339 177.339 177.843 -0.504 RESID 81 (H): CA 60.130 60.130 59.093 1.037 RESID 81 (H): CB 29.556 29.556 30.296 -0.740 RESID 81 (H): H 8.115 8.115 7.736 0.379 RESID 82 (L): N 117.015 117.015 118.002 -0.987 RESID 82 (L): HA 3.856 3.856 4.116 -0.260 RESID 82 (L): C 178.330 178.330 177.920 0.410 RESID 82 (L): CA 56.000 56.000 55.827 0.173 RESID 82 (L): CB 42.503 42.503 41.880 0.623 RESID 82 (L): H 7.979 7.979 7.970 0.009 RESID 83 (G): N 106.661 106.661 107.500 -0.839 RESID 83 (G): C 174.964 174.964 174.963 0.001 RESID 83 (G): CA 45.799 45.799 45.807 -0.008 RESID 83 (G): H 7.755 7.755 8.021 -0.266 RESID 84 (L): N 120.273 120.273 115.269 5.004 RESID 84 (L): HA 4.399 4.399 4.859 -0.460 RESID 84 (L): C 177.302 177.302 177.025 0.277 RESID 84 (L): CA 55.048 55.048 53.262 1.786 RESID 84 (L): CB 42.662 42.662 41.607 1.055 RESID 84 (L): H 7.568 7.568 7.527 0.041 RESID 85 (T): N 111.602 111.602 115.960 -4.358 RESID 85 (T): HA 4.291 4.291 4.506 -0.215 RESID 85 (T): C 175.115 175.115 175.640 -0.525 RESID 85 (T): CA 62.122 62.122 64.010 -1.888 RESID 85 (T): CB 69.882 69.882 69.674 0.208 RESID 85 (T): H 8.005 8.005 7.857 0.148 RESID 86 (G): N 110.816 110.816 112.859 -2.043 RESID 86 (G): C 173.491 173.491 173.670 -0.179 RESID 86 (G): CA 45.335 45.335 44.763 0.572 RESID 86 (G): H 8.246 8.246 8.732 -0.486 RESID 87 (Y): N 119.845 119.845 119.275 0.570 RESID 87 (Y): HA 4.505 4.505 4.703 -0.198 RESID 87 (Y): C 175.166 175.166 175.543 -0.377 RESID 87 (Y): CA 58.010 58.010 56.362 1.648 RESID 87 (Y): CB 39.058 39.058 39.913 -0.855 RESID 87 (Y): H 7.935 7.935 7.788 0.147 RESID 88 (E): N 125.299 125.299 121.197 4.102 RESID 88 (E): HA 4.517 4.517 4.226 0.291 RESID 88 (E): C 174.024 174.024 174.631 -0.607 RESID 88 (E): CA 53.851 53.851 55.786 -1.935 RESID 88 (E): CB 30.050 30.050 29.886 0.164 RESID 88 (E): H 8.205 8.205 8.786 -0.581 RESID 89 (P): HA 4.302 4.302 4.482 -0.180 RESID 89 (P): C 176.800 176.800 176.645 0.155 RESID 89 (P): CA 63.237 63.237 62.464 0.773 RESID 89 (P): CB 32.100 32.100 32.395 -0.295 RESID 90 (N): N 118.411 118.411 118.687 -0.276 RESID 90 (N): HA 4.658 4.658 4.560 0.098 RESID 90 (N): C 175.462 175.462 174.602 0.860 RESID 90 (N): CA 53.497 53.497 54.685 -1.188 RESID 90 (N): CB 38.809 38.809 38.551 0.258 RESID 90 (N): H 8.649 8.649 8.576 0.073 RESID 91 (S): N 116.049 116.049 116.726 -0.677 RESID 91 (S): HA 4.396 4.396 4.534 -0.138 RESID 91 (S): C 174.844 174.844 172.912 1.932 RESID 91 (S): CA 58.769 58.769 57.313 1.456 RESID 91 (S): CB 63.927 63.927 65.050 -1.123 RESID 91 (S): H 8.255 8.255 7.969 0.286 RESID 92 (S): N 117.736 117.736 116.301 1.435 RESID 92 (S): HA 4.414 4.414 4.919 -0.505 RESID 92 (S): C 174.749 174.749 174.015 0.734 RESID 92 (S): CA 58.651 58.651 58.591 0.060 RESID 92 (S): CB 63.952 63.952 63.589 0.363 RESID 92 (S): H 8.399 8.399 8.449 -0.050 RESID 93 (S): N 117.731 117.731 116.730 1.001 RESID 93 (S): HA 4.437 4.437 4.549 -0.112 RESID 93 (S): C 174.918 174.918 172.694 2.224 RESID 93 (S): CA 58.696 58.696 57.907 0.789 RESID 93 (S): CB 63.822 63.822 63.826 -0.004 RESID 93 (S): H 8.308 8.308 8.273 0.035 RESID 94 (V): N 121.028 121.028 120.056 0.972 RESID 94 (V): HA 4.020 4.020 4.487 -0.467 RESID 94 (V): C 176.301 176.301 174.869 1.432 RESID 94 (V): CA 63.176 63.176 61.337 1.839 RESID 94 (V): CB 32.797 32.797 33.467 -0.670 RESID 94 (V): H 8.026 8.026 8.262 -0.236 RESID 95 (D): N 122.997 122.997 122.354 0.643 RESID 95 (D): HA 4.537 4.537 4.565 -0.028 RESID 95 (D): C 176.937 176.937 177.349 -0.412 RESID 95 (D): CA 54.806 54.806 54.666 0.140 RESID 95 (D): CB 41.014 41.014 41.351 -0.337 RESID 95 (D): H 8.274 8.274 8.611 -0.337 RESID 96 (K): N 121.796 121.796 121.672 0.124 RESID 96 (K): HA 4.163 4.163 4.096 0.067 RESID 96 (K): C 177.534 177.534 177.710 -0.176 RESID 96 (K): CA 57.500 57.500 58.549 -1.049 RESID 96 (K): CB 32.171 32.171 32.399 -0.228 RESID 96 (K): H 8.159 8.159 8.276 -0.117 RESID 97 (L): N 121.703 121.703 118.295 3.408 RESID 97 (L): HA 4.216 4.216 4.167 0.049 RESID 97 (L): C 177.892 177.892 178.413 -0.521 RESID 97 (L): CA 56.024 56.024 56.602 -0.578 RESID 97 (L): CB 41.755 41.755 41.597 0.158 RESID 97 (L): H 8.097 8.097 7.727 0.370 RESID 98 (A): N 123.261 123.261 121.791 1.470 RESID 98 (A): HA 4.158 4.158 4.154 0.004 RESID 98 (A): C 178.590 178.590 177.940 0.650 RESID 98 (A): CA 53.201 53.201 53.778 -0.577 RESID 98 (A): CB 18.643 18.643 18.679 -0.036 RESID 98 (A): H 7.998 7.998 7.964 0.034 RESID 99 (A): N 121.686 121.686 121.622 0.064 RESID 99 (A): HA 4.173 4.173 4.393 -0.220 RESID 99 (A): C 178.303 178.303 176.257 2.046 RESID 99 (A): CA 53.182 53.182 51.325 1.857 RESID 99 (A): CB 18.638 18.638 17.689 0.950 RESID 99 (A): H 8.009 8.009 7.536 0.473 RESID 100 (A): N 121.570 121.570 126.472 -4.902 RESID 100 (A): HA 4.218 4.218 4.527 -0.309 RESID 100 (A): C 178.276 178.276 176.618 1.658 RESID 100 (A): CA 52.889 52.889 51.746 1.143 RESID 100 (A): CB 18.756 18.756 19.735 -0.979 RESID 100 (A): H 7.950 7.950 7.817 0.133 RESID 101 (L): N 120.160 120.160 123.859 -3.699 RESID 101 (L): HA 4.223 4.223 4.617 -0.394 RESID 101 (L): C 177.673 177.673 176.695 0.978 RESID 101 (L): CA 55.529 55.529 55.176 0.353 RESID 101 (L): CB 42.213 42.213 43.430 -1.217 RESID 101 (L): H 7.931 7.931 8.484 -0.553 N HA C CA CB H RESID 3 (F): 2.027 -0.197 -1.662 -0.448 0.272 0.326 RESID 4 (N): 0.667 -0.061 0.266 -0.609 -0.164 0.179 RESID 5 (L): 10.222 -0.226 1.569 1.524 0.801 0.068 RESID 6 (A): 0.140 -0.375 1.869 1.504 -1.909 0.486 RESID 7 (S): -2.078 -0.015 -0.500 0.069 -0.102 -0.454 RESID 8 (L): 0.117 -0.246 0.614 0.397 0.694 -0.573 RESID 9 (N): -5.411 -0.516 0.899 0.021 -0.993 -0.631 RESID 10 (E): 1.352 -1.306 0.476 1.301 -0.577 -0.417 RESID 11 (E): -0.684 -0.471 2.503 1.515 -0.425 -0.562 RESID 12 (M): 2.010 -0.186 0.227 1.831 -0.487 -0.089 RESID 13 (F): -1.448 -0.046 1.112 -2.282 -1.585 0.084 RESID 14 (N): -1.761 -0.214 -0.031 -0.856 -2.252 -0.843 RESID 15 (V): 2.114 0.128 1.572 -1.550 -0.358 -0.558 RESID 16 (A): 5.509 -0.201 0.943 0.870 -0.859 0.401 RESID 17 (A): -3.312 -0.306 0.453 -0.256 -1.202 -0.923 RESID 18 (L): -0.343 -0.163 0.625 -0.156 -0.517 -0.617 RESID 19 (T): -5.812 -0.217 0.907 0.473 0.342 -0.073 RESID 20 (K): -3.051 0.324 1.627 -0.770 -0.260 -0.271 RESID 21 (R): 5.772 -0.247 0.358 1.991 0.225 0.735 RESID 22 (A): -3.899 -0.111 1.625 0.740 0.526 0.813 RESID 23 (D): -3.424 0.033 0.082 -0.793 0.840 -1.693 RESID 24 (A): 4.716 -0.016 -0.871 0.306 -0.499 -0.477 RESID 25 (K): -0.007 -0.227 -1.070 1.865 0.377 1.368 RESID 26 (K): -3.337 -0.229 0.572 0.796 0.052 -0.524 RESID 27 (L): -1.495 0.269 -0.817 -0.246 -1.351 -0.449 RESID 28 (A): 1.322 -0.672 0.060 1.615 -1.721 0.841 RESID 29 (K): -5.489 -0.097 2.073 0.485 0.084 0.650 RESID 30 (Q): 2.582 -0.049 0.380 0.410 0.822 0.109 RESID 31 (L): -2.016 -0.389 0.568 0.779 -1.147 1.015 RESID 32 (M): -0.363 -0.209 0.579 -1.144 -0.213 0.126 RESID 33 (G): -4.887 ----- -0.764 0.234 ----- -0.365 RESID 34 (N): -4.749 0.218 -2.156 -1.432 0.639 -1.056 RESID 35 (D): -1.162 0.055 0.309 -0.297 -0.833 0.147 RESID 36 (K): -1.529 0.024 1.701 -0.044 1.148 -0.476 RESID 37 (L): 2.939 -0.390 -0.230 0.050 0.260 -0.337 RESID 38 (A): -1.178 -0.623 -2.975 0.050 -1.223 -0.212 RESID 39 (D): -5.116 -0.502 0.386 -0.482 0.051 -0.763 RESID 40 (A): -1.417 -0.425 0.610 0.794 -1.524 -0.722 RESID 41 (A): 1.383 -0.888 -0.592 0.431 -1.781 -0.085 RESID 42 (Y): -1.895 -0.286 1.615 -2.481 -2.644 -0.780 RESID 43 (I): -0.257 0.383 0.703 3.434 2.924 0.298 RESID 44 (W): 0.942 -0.227 2.800 1.869 1.086 1.028 RESID 45 (W): 4.130 0.369 -0.516 -1.410 -0.091 2.197 RESID 46 (Q): 1.652 0.247 2.726 0.739 -1.669 0.187 RESID 47 (H): 1.368 0.076 -0.242 -4.464 -0.713 0.884 RESID 48 (N): 0.130 -0.251 -2.031 0.709 -0.226 0.180 RESID 49 (R): -0.425 -0.195 -0.552 0.557 -0.842 -0.428 RESID 50 (V): 0.737 0.195 2.334 -0.748 -2.144 0.808 RESID 51 (T): 2.068 0.121 0.804 1.487 0.975 0.532 RESID 52 (L): -6.981 0.007 0.786 0.934 -1.192 0.044 RESID 53 (D): 0.925 0.237 0.560 0.318 0.109 0.290 RESID 54 (Q): 0.733 ----- 2.078 0.633 -0.121 0.156 RESID 55 (I): 1.615 ----- -0.672 -1.761 -2.450 0.368 RESID 56 (D): 2.929 0.933 -0.258 1.762 1.774 0.368 RESID 57 (T): -1.054 0.096 0.332 2.919 -0.269 0.483 RESID 58 (F): 0.446 0.301 0.313 -1.428 -0.384 0.017 RESID 59 (L): 0.963 0.131 1.063 -0.214 -1.954 0.477 RESID 60 (K): 1.328 -0.220 -0.778 0.555 0.407 0.863 RESID 61 (L): 4.378 0.106 0.918 -0.310 0.604 0.130 RESID 62 (A): -0.326 -0.286 0.817 1.899 0.192 0.353 RESID 63 (S): -2.848 -1.225 -3.289 2.263 -2.218 0.175 RESID 67 (Q): 6.068 0.004 -0.338 0.162 -0.624 -0.089 RESID 68 (G): -0.949 ----- 0.168 0.221 ----- 0.349 RESID 69 (A): -0.933 -0.151 0.721 0.754 -0.872 -0.444 RESID 70 (K): -1.779 -0.212 -1.346 0.552 ----- -0.593 RESID 71 (Y): -3.683 0.936 -1.115 -4.919 2.634 -0.550 RESID 72 (N): 4.244 0.321 -0.892 2.183 0.399 0.056 RESID 73 (Q): -0.533 0.101 0.826 0.538 0.773 1.828 RESID 74 (I): 3.786 0.449 0.050 0.561 0.694 0.447 RESID 75 (Y): -1.837 -0.485 0.260 2.150 -0.272 -0.936 RESID 76 (N): -2.804 0.115 1.544 -0.230 ----- 0.910 RESID 77 (S): 0.080 0.368 0.497 1.534 ----- 0.824 RESID 78 (Y): 2.650 0.115 -0.586 -1.988 -0.980 0.426 RESID 79 (M): 0.831 -0.500 -0.093 0.866 0.152 0.541 RESID 80 (M): -0.642 -0.028 1.903 -0.055 0.259 -0.339 RESID 81 (H): 3.397 -0.217 -0.504 1.037 -0.740 0.379 RESID 82 (L): -0.987 -0.260 0.410 0.173 0.623 0.009 RESID 83 (G): -0.839 ----- 0.001 -0.008 ----- -0.266 RESID 84 (L): 5.004 -0.460 0.277 1.786 1.055 0.041 RESID 85 (T): -4.358 -0.215 -0.525 -1.888 0.208 0.148 RESID 86 (G): -2.043 ----- -0.179 0.572 ----- -0.486 RESID 87 (Y): 0.570 -0.198 -0.377 1.648 -0.855 0.147 RESID 88 (E): 4.102 0.291 -0.607 -1.935 0.164 -0.581 RESID 89 (P): ----- -0.180 0.155 0.773 -0.295 ----- RESID 90 (N): -0.276 0.098 0.860 -1.188 0.258 0.073 RESID 91 (S): -0.677 -0.138 1.932 1.456 -1.123 0.286 RESID 92 (S): 1.435 -0.505 0.734 0.060 0.363 -0.050 RESID 93 (S): 1.001 -0.112 2.224 0.789 -0.004 0.035 RESID 94 (V): 0.972 -0.467 1.432 1.839 -0.670 -0.236 RESID 95 (D): 0.643 -0.028 -0.412 0.140 -0.337 -0.337 RESID 96 (K): 0.124 0.067 -0.176 -1.049 -0.228 -0.117 RESID 97 (L): 3.408 0.049 -0.521 -0.578 0.158 0.370 RESID 98 (A): 1.470 0.004 0.650 -0.577 -0.036 0.034 RESID 99 (A): 0.064 -0.220 2.046 1.857 0.950 0.473 RESID 100 (A): -4.902 -0.309 1.658 1.143 -0.979 0.133 RESID 101 (L): -3.699 -0.394 0.978 0.353 -1.217 -0.553 DATA CS_STAT_INFO N RMS: 2.957 ppm Count: 96 Average Difference: 0.007 +/- 2.972 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 99 Average Difference: 0.098 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.191 ppm Count: 97 Average Difference: -0.353 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.388 ppm Count: 97 Average Difference: -0.251 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 1.075 ppm Count: 90 Average Difference: 0.247 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 96 Average Difference: -0.049 +/- 0.609 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.138 118.138 118.562 -0.424 RESID 2 (N): HA 4.638 4.638 4.332 0.306 RESID 2 (N): C 174.541 174.541 175.139 -0.598 RESID 2 (N): CA 53.194 53.194 53.040 0.154 RESID 2 (N): CB 39.191 39.191 38.455 0.736 RESID 2 (N): H 8.331 8.331 8.390 -0.059 RESID 3 (F): N 121.233 121.233 114.865 6.368 RESID 3 (F): HA 4.418 4.418 4.414 0.004 RESID 3 (F): C 174.939 174.939 176.254 -1.315 RESID 3 (F): CA 57.817 57.817 58.273 -0.456 RESID 3 (F): CB 39.377 39.377 38.399 0.978 RESID 3 (F): H 8.358 8.358 8.044 0.314 RESID 4 (N): N 121.091 121.091 118.693 2.398 RESID 4 (N): HA 4.614 4.614 4.611 0.003 RESID 4 (N): C 175.107 175.107 175.046 0.061 RESID 4 (N): CA 52.869 52.869 52.963 -0.094 RESID 4 (N): CB 38.853 38.853 39.339 -0.486 RESID 4 (N): H 8.333 8.333 7.451 0.882 RESID 5 (L): N 123.882 123.882 122.781 1.101 RESID 5 (L): HA 4.597 4.597 4.552 0.045 RESID 5 (L): C 177.372 177.372 176.249 1.123 RESID 5 (L): CA 56.030 56.030 54.978 1.052 RESID 5 (L): CB 41.775 41.775 42.726 -0.951 RESID 5 (L): H 8.259 8.259 8.243 0.016 RESID 6 (A): N 122.630 122.630 121.950 0.680 RESID 6 (A): HA 4.213 4.213 4.239 -0.026 RESID 6 (A): C 178.088 178.088 177.762 0.326 RESID 6 (A): CA 53.201 53.201 52.170 1.031 RESID 6 (A): CB 18.533 18.533 19.390 -0.856 RESID 6 (A): H 8.132 8.132 7.531 0.601 RESID 7 (S): N 113.309 113.309 114.986 -1.677 RESID 7 (S): HA 4.333 4.333 4.257 0.076 RESID 7 (S): C 174.347 174.347 174.602 -0.255 RESID 7 (S): CA 58.244 58.244 59.575 -1.331 RESID 7 (S): CB 63.655 63.655 63.274 0.381 RESID 7 (S): H 7.866 7.866 8.411 -0.545 RESID 8 (L): N 123.236 123.236 121.499 1.737 RESID 8 (L): HA 4.156 4.156 4.595 -0.439 RESID 8 (L): C 176.617 176.617 176.268 0.349 RESID 8 (L): CA 55.368 55.368 54.547 0.821 RESID 8 (L): CB 42.800 42.800 43.273 -0.473 RESID 8 (L): H 7.786 7.786 8.079 -0.293 RESID 9 (N): N 120.087 120.087 119.963 0.124 RESID 9 (N): HA 4.502 4.502 4.953 -0.451 RESID 9 (N): C 175.557 175.557 174.594 0.963 RESID 9 (N): CA 52.922 52.922 52.968 -0.046 RESID 9 (N): CB 38.529 38.529 38.141 0.388 RESID 9 (N): H 8.127 8.127 8.648 -0.521 RESID 10 (E): N 121.943 121.943 116.884 5.059 RESID 10 (E): HA 3.419 3.419 4.731 -1.312 RESID 10 (E): C 176.176 176.176 176.019 0.157 RESID 10 (E): CA 58.261 58.261 56.617 1.644 RESID 10 (E): CB 29.371 29.371 29.697 -0.326 RESID 10 (E): H 8.479 8.479 8.320 0.159 RESID 11 (E): N 117.932 117.932 119.432 -1.500 RESID 11 (E): HA 3.893 3.893 4.294 -0.401 RESID 11 (E): C 178.292 178.292 175.501 2.791 RESID 11 (E): CA 57.418 57.418 56.172 1.246 RESID 11 (E): CB 28.967 28.967 29.255 -0.287 RESID 11 (E): H 7.876 7.876 8.130 -0.254 RESID 12 (M): N 118.969 118.969 116.689 2.280 RESID 12 (M): HA 3.810 3.810 3.952 -0.142 RESID 12 (M): C 175.419 175.419 175.544 -0.125 RESID 12 (M): CA 57.481 57.481 56.062 1.419 RESID 12 (M): CB 32.160 32.160 32.276 -0.116 RESID 12 (M): H 7.524 7.524 7.601 -0.077 RESID 13 (F): N 113.294 113.294 114.272 -0.978 RESID 13 (F): HA 4.463 4.463 4.478 -0.015 RESID 13 (F): C 176.009 176.009 174.842 1.167 RESID 13 (F): CA 54.932 54.932 57.415 -2.483 RESID 13 (F): CB 37.856 37.856 39.389 -1.533 RESID 13 (F): H 6.975 6.975 6.924 0.051 RESID 14 (N): N 116.706 116.706 118.626 -1.920 RESID 14 (N): HA 4.778 4.778 4.877 -0.099 RESID 14 (N): C 176.202 176.202 176.205 -0.003 RESID 14 (N): CA 52.333 52.333 53.582 -1.249 RESID 14 (N): CB 36.421 36.421 37.927 -1.506 RESID 14 (N): H 7.211 7.211 8.163 -0.952 RESID 15 (V): N 121.352 121.352 118.169 3.183 RESID 15 (V): HA 3.642 3.642 3.475 0.167 RESID 15 (V): C 177.523 177.523 176.175 1.348 RESID 15 (V): CA 63.407 63.407 65.124 -1.717 RESID 15 (V): CB 31.120 31.120 31.330 -0.210 RESID 15 (V): H 7.971 7.971 9.050 -1.079 RESID 16 (A): N 124.345 124.345 118.324 6.021 RESID 16 (A): HA 4.170 4.170 4.436 -0.266 RESID 16 (A): C 178.288 178.288 177.453 0.835 RESID 16 (A): CA 54.170 54.170 53.296 0.874 RESID 16 (A): CB 17.945 17.945 19.050 -1.105 RESID 16 (A): H 8.414 8.414 8.194 0.220 RESID 17 (A): N 116.960 116.960 120.237 -3.277 RESID 17 (A): HA 4.309 4.309 4.613 -0.304 RESID 17 (A): C 177.660 177.660 177.222 0.438 RESID 17 (A): CA 51.666 51.666 51.904 -0.238 RESID 17 (A): CB 19.331 19.331 20.530 -1.199 RESID 17 (A): H 7.099 7.099 7.936 -0.837 RESID 18 (L): N 119.640 119.640 119.037 0.603 RESID 18 (L): HA 4.479 4.479 4.695 -0.216 RESID 18 (L): C 176.424 176.424 175.587 0.837 RESID 18 (L): CA 54.960 54.960 55.085 -0.125 RESID 18 (L): CB 42.000 42.000 42.827 -0.827 RESID 18 (L): H 7.256 7.256 7.870 -0.614 RESID 19 (T): N 110.240 110.240 115.935 -5.695 RESID 19 (T): HA 4.389 4.389 4.563 -0.174 RESID 19 (T): C 174.905 174.905 173.912 0.993 RESID 19 (T): CA 61.970 61.970 61.684 0.287 RESID 19 (T): CB 70.500 70.500 70.401 0.099 RESID 19 (T): H 8.319 8.319 8.342 -0.023 RESID 20 (K): N 121.645 121.645 124.541 -2.896 RESID 20 (K): HA 4.724 4.724 4.386 0.338 RESID 20 (K): C 177.100 177.100 175.042 2.058 RESID 20 (K): CA 54.890 54.890 55.965 -1.075 RESID 20 (K): CB 33.700 33.700 34.189 -0.489 RESID 20 (K): H 7.854 7.854 8.262 -0.408 RESID 21 (R): N 126.200 126.200 120.858 5.342 RESID 21 (R): HA 3.831 3.831 4.075 -0.244 RESID 21 (R): C 178.431 178.431 178.026 0.405 RESID 21 (R): CA 60.280 60.280 58.792 1.488 RESID 21 (R): CB 30.600 30.600 30.556 0.044 RESID 21 (R): H 9.171 9.171 8.553 0.618 RESID 22 (A): N 118.555 118.555 122.345 -3.790 RESID 22 (A): HA 4.053 4.053 4.146 -0.093 RESID 22 (A): C 180.573 180.573 178.900 1.673 RESID 22 (A): CA 55.480 55.480 54.600 0.880 RESID 22 (A): CB 18.700 18.700 18.148 0.552 RESID 22 (A): H 8.982 8.982 8.257 0.725 RESID 23 (D): N 116.363 116.363 119.358 -2.995 RESID 23 (D): HA 4.455 4.455 4.366 0.089 RESID 23 (D): C 178.418 178.418 178.226 0.192 RESID 23 (D): CA 56.697 56.697 58.089 -1.392 RESID 23 (D): CB 41.260 41.260 40.541 0.719 RESID 23 (D): H 6.880 6.880 8.632 -1.752 RESID 24 (A): N 124.072 124.072 119.900 4.172 RESID 24 (A): HA 4.307 4.307 4.388 -0.081 RESID 24 (A): C 178.301 178.301 179.473 -1.172 RESID 24 (A): CA 55.376 55.376 54.964 0.412 RESID 24 (A): CB 17.900 17.900 18.399 -0.499 RESID 24 (A): H 7.882 7.882 7.982 -0.100 RESID 25 (K): N 118.064 118.064 118.112 -0.048 RESID 25 (K): HA 3.748 3.748 3.988 -0.240 RESID 25 (K): C 177.149 177.149 178.494 -1.345 RESID 25 (K): CA 60.613 60.613 58.597 2.016 RESID 25 (K): CB 32.433 32.433 32.233 0.200 RESID 25 (K): H 8.799 8.799 7.635 1.164 RESID 26 (K): N 116.995 116.995 120.434 -3.439 RESID 26 (K): HA 3.919 3.919 4.171 -0.252 RESID 26 (K): C 179.262 179.262 178.892 0.370 RESID 26 (K): CA 59.980 59.980 58.619 1.361 RESID 26 (K): CB 32.370 32.370 32.247 0.123 RESID 26 (K): H 7.507 7.507 7.894 -0.387 RESID 27 (L): N 118.319 118.319 120.102 -1.783 RESID 27 (L): HA 4.387 4.387 4.083 0.304 RESID 27 (L): C 178.187 178.187 178.971 -0.784 RESID 27 (L): CA 57.928 57.928 58.560 -0.632 RESID 27 (L): CB 40.941 40.941 42.348 -1.407 RESID 27 (L): H 7.359 7.359 8.157 -0.798 RESID 28 (A): N 121.257 121.257 119.817 1.440 RESID 28 (A): HA 3.677 3.677 4.289 -0.612 RESID 28 (A): C 179.000 179.000 178.956 0.044 RESID 28 (A): CA 56.364 56.364 54.816 1.548 RESID 28 (A): CB 16.138 16.138 17.732 -1.594 RESID 28 (A): H 8.571 8.571 7.870 0.701 RESID 29 (K): N 114.495 114.495 119.485 -4.990 RESID 29 (K): HA 3.834 3.834 3.967 -0.133 RESID 29 (K): C 180.597 180.597 179.426 1.171 RESID 29 (K): CA 60.073 60.073 59.525 0.548 RESID 29 (K): CB 32.334 32.334 32.167 0.167 RESID 29 (K): H 8.312 8.312 7.646 0.666 RESID 30 (Q): N 119.983 119.983 118.239 1.744 RESID 30 (Q): HA 4.120 4.120 4.160 -0.040 RESID 30 (Q): C 179.114 179.114 178.184 0.930 RESID 30 (Q): CA 59.063 59.063 58.539 0.524 RESID 30 (Q): CB 29.010 29.010 28.251 0.759 RESID 30 (Q): H 7.793 7.793 7.726 0.067 RESID 31 (L): N 117.633 117.633 119.966 -2.333 RESID 31 (L): HA 3.927 3.927 4.287 -0.360 RESID 31 (L): C 178.747 178.747 178.151 0.596 RESID 31 (L): CA 57.608 57.608 57.025 0.583 RESID 31 (L): CB 41.099 41.099 42.296 -1.197 RESID 31 (L): H 8.348 8.348 7.394 0.954 RESID 32 (M): N 115.087 115.087 114.564 0.523 RESID 32 (M): HA 4.291 4.291 4.567 -0.276 RESID 32 (M): C 178.337 178.337 176.869 1.468 RESID 32 (M): CA 56.190 56.190 56.149 0.041 RESID 32 (M): CB 33.237 33.237 33.118 0.119 RESID 32 (M): H 8.083 8.083 7.949 0.134 RESID 33 (G): N 102.979 102.979 108.594 -5.615 RESID 33 (G): C 173.716 173.716 174.334 -0.618 RESID 33 (G): CA 45.341 45.341 45.108 0.233 RESID 33 (G): H 7.514 7.514 7.805 -0.291 RESID 34 (N): N 117.931 117.931 122.823 -4.892 RESID 34 (N): HA 4.911 4.911 4.746 0.165 RESID 34 (N): C 173.721 173.721 175.866 -2.145 RESID 34 (N): CA 52.465 52.465 53.896 -1.431 RESID 34 (N): CB 39.303 39.303 38.719 0.584 RESID 34 (N): H 7.176 7.176 8.390 -1.214 RESID 35 (D): N 125.367 125.367 126.143 -0.776 RESID 35 (D): HA 4.396 4.396 4.323 0.073 RESID 35 (D): C 177.810 177.810 177.565 0.245 RESID 35 (D): CA 57.193 57.193 57.541 -0.348 RESID 35 (D): CB 40.007 40.007 41.280 -1.273 RESID 35 (D): H 8.857 8.857 8.806 0.051 RESID 36 (K): N 119.269 119.269 119.738 -0.469 RESID 36 (K): HA 4.146 4.146 4.124 0.022 RESID 36 (K): C 179.704 179.704 178.178 1.526 RESID 36 (K): CA 58.391 58.391 58.368 0.023 RESID 36 (K): CB 31.904 31.904 31.233 0.671 RESID 36 (K): H 7.972 7.972 8.364 -0.392 RESID 37 (L): N 122.961 122.961 119.884 3.077 RESID 37 (L): HA 3.938 3.938 4.318 -0.380 RESID 37 (L): C 177.699 177.699 178.018 -0.319 RESID 37 (L): CA 56.863 56.863 56.797 0.066 RESID 37 (L): CB 42.072 42.072 41.862 0.210 RESID 37 (L): H 7.370 7.370 7.600 -0.230 RESID 38 (A): N 120.603 120.603 121.715 -1.112 RESID 38 (A): HA 3.270 3.270 3.852 -0.582 RESID 38 (A): C 176.450 176.450 179.433 -2.983 RESID 38 (A): CA 55.268 55.268 55.379 -0.111 RESID 38 (A): CB 16.619 16.619 17.863 -1.244 RESID 38 (A): H 7.918 7.918 8.364 -0.446 RESID 39 (D): N 113.981 113.981 119.271 -5.290 RESID 39 (D): HA 4.082 4.082 4.595 -0.513 RESID 39 (D): C 178.258 178.258 177.984 0.274 RESID 39 (D): CA 57.308 57.308 57.447 -0.139 RESID 39 (D): CB 40.859 40.859 40.711 0.148 RESID 39 (D): H 7.594 7.594 8.309 -0.715 RESID 40 (A): N 119.475 119.475 120.357 -0.882 RESID 40 (A): HA 3.831 3.831 4.314 -0.483 RESID 40 (A): C 179.459 179.459 178.902 0.557 RESID 40 (A): CA 54.590 54.590 53.907 0.683 RESID 40 (A): CB 17.241 17.241 18.646 -1.405 RESID 40 (A): H 6.934 6.934 7.737 -0.803 RESID 41 (A): N 124.918 124.918 123.554 1.364 RESID 41 (A): HA 1.920 1.920 2.782 -0.862 RESID 41 (A): C 177.309 177.309 177.898 -0.589 RESID 41 (A): CA 54.473 54.473 54.046 0.427 RESID 41 (A): CB 16.412 16.412 18.201 -1.788 RESID 41 (A): H 7.384 7.384 7.643 -0.259 RESID 42 (Y): N 115.340 115.340 117.181 -1.841 RESID 42 (Y): HA 4.164 4.164 4.414 -0.250 RESID 42 (Y): C 179.228 179.228 177.563 1.665 RESID 42 (Y): CA 58.300 58.300 60.749 -2.449 RESID 42 (Y): CB 35.365 35.365 37.985 -2.620 RESID 42 (Y): H 7.639 7.639 8.428 -0.789 RESID 43 (I): N 117.754 117.754 118.418 -0.664 RESID 43 (I): HA 3.839 3.839 3.457 0.382 RESID 43 (I): C 178.090 178.090 177.349 0.741 RESID 43 (I): CA 64.721 64.721 61.132 3.589 RESID 43 (I): CB 39.511 39.511 36.888 2.623 RESID 43 (I): H 7.321 7.321 6.980 0.341 RESID 44 (W): N 124.439 124.439 123.596 0.843 RESID 44 (W): HA 4.049 4.049 4.325 -0.276 RESID 44 (W): C 181.073 181.073 178.310 2.763 RESID 44 (W): CA 63.008 63.008 61.043 1.965 RESID 44 (W): CB 30.286 30.286 29.252 1.034 RESID 44 (W): H 8.016 8.016 7.040 0.976 RESID 45 (W): N 121.640 121.640 118.241 3.399 RESID 45 (W): HA 4.537 4.537 4.470 0.067 RESID 45 (W): C 178.515 178.515 179.253 -0.738 RESID 45 (W): CA 58.862 58.862 59.797 -0.935 RESID 45 (W): CB 28.572 28.572 28.368 0.204 RESID 45 (W): H 10.044 10.044 7.851 2.193 RESID 46 (Q): N 120.394 120.394 118.661 1.733 RESID 46 (Q): HA 4.276 4.276 3.917 0.359 RESID 46 (Q): C 180.992 180.992 178.203 2.789 RESID 46 (Q): CA 59.809 59.809 59.077 0.732 RESID 46 (Q): CB 26.732 26.732 28.031 -1.299 RESID 46 (Q): H 8.652 8.652 8.288 0.364 RESID 47 (H): N 118.999 118.999 116.558 2.441 RESID 47 (H): HA 4.304 4.304 4.164 0.140 RESID 47 (H): C 175.745 175.745 175.374 0.371 RESID 47 (H): CA 53.405 53.405 57.996 -4.591 RESID 47 (H): CB 28.839 28.839 29.575 -0.736 RESID 47 (H): H 8.640 8.640 7.553 1.087 RESID 48 (N): N 115.577 115.577 114.400 1.177 RESID 48 (N): HA 4.387 4.387 4.661 -0.274 RESID 48 (N): C 172.379 172.379 174.336 -1.957 RESID 48 (N): CA 53.783 53.783 52.688 1.095 RESID 48 (N): CB 38.582 38.582 38.122 0.460 RESID 48 (N): H 7.851 7.851 7.558 0.293 RESID 49 (R): N 114.746 114.746 117.088 -2.342 RESID 49 (R): HA 3.837 3.837 3.953 -0.116 RESID 49 (R): C 175.105 175.105 175.480 -0.375 RESID 49 (R): CA 57.252 57.252 57.079 0.173 RESID 49 (R): CB 26.100 26.100 27.428 -1.329 RESID 49 (R): H 7.790 7.790 8.111 -0.321 RESID 50 (V): N 120.612 120.612 118.845 1.767 RESID 50 (V): HA 4.169 4.169 4.077 0.092 RESID 50 (V): C 178.261 178.261 175.663 2.598 RESID 50 (V): CA 63.272 63.272 62.311 0.961 RESID 50 (V): CB 31.060 31.060 33.645 -2.585 RESID 50 (V): H 8.556 8.556 7.728 0.828 RESID 51 (T): N 122.788 122.788 118.943 3.845 RESID 51 (T): HA 4.761 4.761 4.614 0.147 RESID 51 (T): C 176.097 176.097 175.194 0.903 RESID 51 (T): CA 60.823 60.823 59.868 0.955 RESID 51 (T): CB 71.497 71.497 70.850 0.647 RESID 51 (T): H 8.706 8.706 8.194 0.512 RESID 52 (L): N 120.755 120.755 128.496 -7.741 RESID 52 (L): HA 3.996 3.996 3.970 0.026 RESID 52 (L): C 179.154 179.154 178.300 0.854 RESID 52 (L): CA 58.472 58.472 57.645 0.827 RESID 52 (L): CB 40.238 40.238 41.313 -1.075 RESID 52 (L): H 8.990 8.990 8.854 0.136 RESID 53 (D): N 117.391 117.391 117.150 0.241 RESID 53 (D): HA 4.547 4.547 4.240 0.307 RESID 53 (D): C 178.795 178.795 177.292 1.503 RESID 53 (D): CA 57.267 57.267 56.894 0.373 RESID 53 (D): CB 40.462 40.462 40.879 -0.417 RESID 53 (D): H 8.204 8.204 7.940 0.264 RESID 54 (Q): N 119.886 119.886 118.327 1.559 RESID 54 (Q): C 179.913 179.913 178.196 1.717 RESID 54 (Q): CA 59.022 59.022 58.532 0.489 RESID 54 (Q): CB 29.100 29.100 28.995 0.105 RESID 54 (Q): H 7.761 7.761 7.596 0.165 RESID 55 (I): N 121.501 121.501 120.224 1.277 RESID 55 (I): C 177.425 177.425 177.915 -0.490 RESID 55 (I): CA 61.603 61.603 63.622 -2.019 RESID 55 (I): CB 33.900 33.900 36.333 -2.433 RESID 55 (I): H 7.864 7.864 7.617 0.247 RESID 56 (D): N 122.017 122.017 119.816 2.201 RESID 56 (D): HA 4.337 4.337 3.381 0.956 RESID 56 (D): C 177.692 177.692 178.070 -0.378 RESID 56 (D): CA 58.337 58.337 57.428 0.909 RESID 56 (D): CB 42.299 42.299 40.209 2.091 RESID 56 (D): H 8.840 8.840 8.539 0.301 RESID 57 (T): N 114.652 114.652 114.964 -0.312 RESID 57 (T): HA 4.239 4.239 3.944 0.295 RESID 57 (T): C 176.138 176.138 176.330 -0.192 RESID 57 (T): CA 67.433 67.433 65.795 1.638 RESID 57 (T): CB 68.636 68.636 68.665 -0.029 RESID 57 (T): H 8.148 8.148 7.576 0.572 RESID 58 (F): N 124.453 124.453 122.377 2.076 RESID 58 (F): HA 4.598 4.598 4.310 0.288 RESID 58 (F): C 176.122 176.122 176.087 0.035 RESID 58 (F): CA 59.150 59.150 60.354 -1.204 RESID 58 (F): CB 38.571 38.571 39.013 -0.442 RESID 58 (F): H 7.650 7.650 7.089 0.561 RESID 59 (L): N 120.652 120.652 121.097 -0.445 RESID 59 (L): HA 3.423 3.423 3.231 0.192 RESID 59 (L): C 179.603 179.603 178.609 0.994 RESID 59 (L): CA 57.710 57.710 58.256 -0.546 RESID 59 (L): CB 39.800 39.800 41.743 -1.943 RESID 59 (L): H 8.543 8.543 8.637 -0.094 RESID 60 (K): N 119.870 119.870 119.058 0.812 RESID 60 (K): HA 3.563 3.563 3.698 -0.135 RESID 60 (K): C 178.258 178.258 178.608 -0.350 RESID 60 (K): CA 59.797 59.797 59.806 -0.009 RESID 60 (K): CB 32.464 32.464 32.197 0.267 RESID 60 (K): H 8.105 8.105 7.778 0.327 RESID 61 (L): N 120.600 120.600 115.461 5.139 RESID 61 (L): HA 4.117 4.117 4.012 0.105 RESID 61 (L): C 178.029 178.029 177.593 0.436 RESID 61 (L): CA 56.880 56.880 57.402 -0.522 RESID 61 (L): CB 42.059 42.059 41.507 0.552 RESID 61 (L): H 7.496 7.496 7.404 0.092 RESID 62 (A): N 118.900 118.900 120.455 -1.555 RESID 62 (A): HA 3.901 3.901 4.117 -0.216 RESID 62 (A): C 178.505 178.505 178.679 -0.174 RESID 62 (A): CA 54.603 54.603 53.490 1.113 RESID 62 (A): CB 19.400 19.400 18.903 0.497 RESID 62 (A): H 7.827 7.827 7.459 0.368 RESID 63 (S): N 111.351 111.351 114.385 -3.034 RESID 63 (S): HA 3.390 3.390 4.311 -0.921 RESID 63 (S): C 170.257 170.257 175.168 -4.911 RESID 63 (S): CA 59.687 59.687 60.588 -0.901 RESID 63 (S): CB 62.300 62.300 64.178 -1.878 RESID 63 (S): H 7.839 7.839 8.186 -0.347 RESID 67 (Q): N 122.300 122.300 116.226 6.074 RESID 67 (Q): HA 4.009 4.009 4.044 -0.035 RESID 67 (Q): C 176.000 176.000 175.595 0.405 RESID 67 (Q): CA 56.950 56.950 56.726 0.224 RESID 67 (Q): CB 26.500 26.500 27.384 -0.885 RESID 67 (Q): H 8.201 8.201 8.151 0.050 RESID 68 (G): N 105.200 105.200 105.550 -0.350 RESID 68 (G): C 174.914 174.914 174.554 0.360 RESID 68 (G): CA 45.622 45.622 45.273 0.349 RESID 68 (G): H 8.512 8.512 8.037 0.475 RESID 69 (A): N 125.585 125.585 126.717 -1.132 RESID 69 (A): HA 4.020 4.020 4.041 -0.021 RESID 69 (A): C 180.176 180.176 179.028 1.148 RESID 69 (A): CA 55.000 55.000 54.611 0.389 RESID 69 (A): CB 18.200 18.200 18.949 -0.749 RESID 69 (A): H 8.046 8.046 8.321 -0.275 RESID 70 (K): N 116.500 116.500 118.832 -2.332 RESID 70 (K): HA 3.923 3.923 4.112 -0.189 RESID 70 (K): C 176.800 176.800 178.056 -1.256 RESID 70 (K): CA 58.530 58.530 58.254 0.276 RESID 70 (K): H 7.928 7.928 8.506 -0.578 RESID 71 (Y): N 116.400 116.400 118.289 -1.889 RESID 71 (Y): HA 5.173 5.173 4.281 0.892 RESID 71 (Y): C 175.800 175.800 176.487 -0.687 RESID 71 (Y): CA 55.810 55.810 60.098 -4.288 RESID 71 (Y): CB 40.500 40.500 37.922 2.578 RESID 71 (Y): H 7.465 7.465 8.219 -0.754 RESID 72 (N): N 120.200 120.200 115.196 5.004 RESID 72 (N): HA 4.421 4.421 4.137 0.284 RESID 72 (N): C 176.000 176.000 176.891 -0.891 RESID 72 (N): CA 56.600 56.600 54.640 1.960 RESID 72 (N): CB 38.690 38.690 38.689 0.001 RESID 72 (N): H 7.675 7.675 7.638 0.037 RESID 73 (Q): N 119.800 119.800 120.081 -0.281 RESID 73 (Q): HA 4.212 4.212 4.033 0.179 RESID 73 (Q): C 178.600 178.600 177.812 0.788 RESID 73 (Q): CA 59.610 59.610 58.412 1.198 RESID 73 (Q): CB 29.460 29.460 28.797 0.663 RESID 73 (Q): H 9.111 9.111 7.441 1.670 RESID 74 (I): N 119.200 119.200 115.537 3.663 RESID 74 (I): HA 4.409 4.409 3.903 0.506 RESID 74 (I): C 177.100 177.100 177.188 -0.088 RESID 74 (I): CA 63.410 63.410 63.166 0.244 RESID 74 (I): CB 37.700 37.700 36.827 0.873 RESID 74 (I): H 7.944 7.944 7.412 0.532 RESID 75 (Y): N 119.600 119.600 120.648 -1.048 RESID 75 (Y): HA 3.891 3.891 4.354 -0.463 RESID 75 (Y): C 176.800 176.800 176.866 -0.066 RESID 75 (Y): CA 62.650 62.650 60.602 2.048 RESID 75 (Y): CB 38.950 38.950 39.212 -0.262 RESID 75 (Y): H 6.718 6.718 7.622 -0.904 RESID 76 (N): N 115.900 115.900 119.007 -3.107 RESID 76 (N): HA 4.385 4.385 4.396 -0.011 RESID 76 (N): C 178.600 178.600 177.246 1.354 RESID 76 (N): CA 56.310 56.310 56.516 -0.206 RESID 76 (N): H 8.901 8.901 7.904 0.997 RESID 77 (S): N 117.000 117.000 114.824 2.176 RESID 77 (S): HA 4.219 4.219 4.029 0.190 RESID 77 (S): C 176.800 176.800 176.320 0.480 RESID 77 (S): CA 62.600 62.600 61.144 1.456 RESID 77 (S): H 8.512 8.512 7.854 0.658 RESID 78 (Y): N 125.400 125.400 122.770 2.630 RESID 78 (Y): HA 4.379 4.379 4.417 -0.038 RESID 78 (Y): C 176.600 176.600 176.606 -0.006 RESID 78 (Y): CA 59.800 59.800 61.322 -1.522 RESID 78 (Y): CB 37.200 37.200 38.646 -1.446 RESID 78 (Y): H 8.299 8.299 8.100 0.199 RESID 79 (M): N 118.400 118.400 117.858 0.542 RESID 79 (M): HA 3.421 3.421 3.828 -0.407 RESID 79 (M): C 178.400 178.400 178.468 -0.068 RESID 79 (M): CA 60.400 60.400 59.461 0.939 RESID 79 (M): CB 32.750 32.750 32.908 -0.158 RESID 79 (M): H 8.264 8.264 7.650 0.614 RESID 80 (M): N 117.172 117.172 115.590 1.582 RESID 80 (M): HA 4.136 4.136 4.230 -0.094 RESID 80 (M): C 179.418 179.418 177.100 2.318 RESID 80 (M): CA 58.419 58.419 58.658 -0.239 RESID 80 (M): CB 32.400 32.400 32.222 0.178 RESID 80 (M): H 7.907 7.907 8.140 -0.233 RESID 81 (H): N 121.510 121.510 119.234 2.276 RESID 81 (H): HA 4.123 4.123 4.258 -0.135 RESID 81 (H): C 177.339 177.339 176.847 0.492 RESID 81 (H): CA 60.130 60.130 58.922 1.208 RESID 81 (H): CB 29.556 29.556 30.461 -0.905 RESID 81 (H): H 8.115 8.115 7.333 0.782 RESID 82 (L): N 117.015 117.015 117.747 -0.732 RESID 82 (L): HA 3.856 3.856 4.252 -0.396 RESID 82 (L): C 178.330 178.330 177.170 1.160 RESID 82 (L): CA 56.000 56.000 55.784 0.216 RESID 82 (L): CB 42.503 42.503 42.950 -0.447 RESID 82 (L): H 7.979 7.979 7.662 0.317 RESID 83 (G): N 106.661 106.661 107.442 -0.781 RESID 83 (G): C 174.964 174.964 174.874 0.090 RESID 83 (G): CA 45.799 45.799 45.433 0.366 RESID 83 (G): H 7.755 7.755 7.760 -0.005 RESID 84 (L): N 120.273 120.273 114.929 5.344 RESID 84 (L): HA 4.399 4.399 4.844 -0.445 RESID 84 (L): C 177.302 177.302 177.321 -0.019 RESID 84 (L): CA 55.048 55.048 53.858 1.190 RESID 84 (L): CB 42.662 42.662 42.335 0.327 RESID 84 (L): H 7.568 7.568 7.694 -0.126 RESID 85 (T): N 111.602 111.602 116.921 -5.319 RESID 85 (T): HA 4.291 4.291 4.458 -0.167 RESID 85 (T): C 175.115 175.115 175.209 -0.094 RESID 85 (T): CA 62.122 62.122 63.546 -1.424 RESID 85 (T): CB 69.882 69.882 69.466 0.416 RESID 85 (T): H 8.005 8.005 7.815 0.190 RESID 86 (G): N 110.816 110.816 112.762 -1.946 RESID 86 (G): C 173.491 173.491 173.196 0.295 RESID 86 (G): CA 45.335 45.335 44.711 0.625 RESID 86 (G): H 8.246 8.246 8.889 -0.643 RESID 87 (Y): N 119.845 119.845 119.919 -0.074 RESID 87 (Y): HA 4.505 4.505 4.718 -0.213 RESID 87 (Y): C 175.166 175.166 175.609 -0.443 RESID 87 (Y): CA 58.010 58.010 57.363 0.647 RESID 87 (Y): CB 39.058 39.058 39.693 -0.635 RESID 87 (Y): H 7.935 7.935 8.271 -0.336 RESID 88 (E): N 125.299 125.299 120.827 4.472 RESID 88 (E): HA 4.517 4.517 4.239 0.278 RESID 88 (E): C 174.024 174.024 174.067 -0.043 RESID 88 (E): CA 53.851 53.851 56.297 -2.446 RESID 88 (E): CB 30.050 30.050 30.060 -0.010 RESID 88 (E): H 8.205 8.205 8.511 -0.306 RESID 89 (P): HA 4.302 4.302 4.422 -0.120 RESID 89 (P): C 176.800 176.800 176.749 0.051 RESID 89 (P): CA 63.237 63.237 62.953 0.284 RESID 89 (P): CB 32.100 32.100 32.200 -0.101 RESID 90 (N): N 118.411 118.411 122.501 -4.090 RESID 90 (N): HA 4.658 4.658 4.902 -0.244 RESID 90 (N): C 175.462 175.462 175.037 0.425 RESID 90 (N): CA 53.497 53.497 53.010 0.487 RESID 90 (N): CB 38.809 38.809 38.114 0.695 RESID 90 (N): H 8.649 8.649 8.714 -0.065 RESID 91 (S): N 116.049 116.049 117.058 -1.009 RESID 91 (S): HA 4.396 4.396 4.407 -0.011 RESID 91 (S): C 174.844 174.844 174.531 0.313 RESID 91 (S): CA 58.769 58.769 59.217 -0.448 RESID 91 (S): CB 63.927 63.927 63.923 0.004 RESID 91 (S): H 8.255 8.255 8.676 -0.421 RESID 92 (S): N 117.736 117.736 113.908 3.828 RESID 92 (S): HA 4.414 4.414 4.665 -0.251 RESID 92 (S): C 174.749 174.749 173.099 1.650 RESID 92 (S): CA 58.651 58.651 57.784 0.867 RESID 92 (S): CB 63.952 63.952 63.861 0.091 RESID 92 (S): H 8.399 8.399 8.250 0.149 RESID 93 (S): N 117.731 117.731 116.286 1.445 RESID 93 (S): HA 4.437 4.437 5.003 -0.566 RESID 93 (S): C 174.918 174.918 172.609 2.309 RESID 93 (S): CA 58.696 58.696 58.214 0.482 RESID 93 (S): CB 63.822 63.822 65.088 -1.266 RESID 93 (S): H 8.308 8.308 8.247 0.061 RESID 94 (V): N 121.028 121.028 120.757 0.271 RESID 94 (V): HA 4.020 4.020 4.268 -0.248 RESID 94 (V): C 176.301 176.301 173.870 2.431 RESID 94 (V): CA 63.176 63.176 62.048 1.127 RESID 94 (V): CB 32.797 32.797 34.012 -1.215 RESID 94 (V): H 8.026 8.026 8.412 -0.387 RESID 95 (D): N 122.997 122.997 126.843 -3.846 RESID 95 (D): HA 4.537 4.537 4.907 -0.370 RESID 95 (D): C 176.937 176.937 176.357 0.580 RESID 95 (D): CA 54.806 54.806 53.987 0.819 RESID 95 (D): CB 41.014 41.014 41.710 -0.696 RESID 95 (D): H 8.274 8.274 8.613 -0.339 RESID 96 (K): N 121.796 121.796 120.598 1.198 RESID 96 (K): HA 4.163 4.163 4.133 0.030 RESID 96 (K): C 177.534 177.534 177.490 0.044 RESID 96 (K): CA 57.500 57.500 58.190 -0.690 RESID 96 (K): CB 32.171 32.171 32.714 -0.543 RESID 96 (K): H 8.159 8.159 8.082 0.077 RESID 97 (L): N 121.703 121.703 113.674 8.029 RESID 97 (L): HA 4.216 4.216 4.457 -0.241 RESID 97 (L): C 177.892 177.892 177.866 0.026 RESID 97 (L): CA 56.024 56.024 55.681 0.343 RESID 97 (L): CB 41.755 41.755 41.181 0.574 RESID 97 (L): H 8.097 8.097 7.515 0.582 RESID 98 (A): N 123.261 123.261 123.072 0.189 RESID 98 (A): HA 4.158 4.158 4.068 0.090 RESID 98 (A): C 178.590 178.590 178.222 0.368 RESID 98 (A): CA 53.201 53.201 53.933 -0.732 RESID 98 (A): CB 18.643 18.643 18.611 0.032 RESID 98 (A): H 7.998 7.998 7.842 0.156 RESID 99 (A): N 121.686 121.686 121.345 0.341 RESID 99 (A): HA 4.173 4.173 4.532 -0.359 RESID 99 (A): C 178.303 178.303 175.952 2.351 RESID 99 (A): CA 53.182 53.182 51.828 1.354 RESID 99 (A): CB 18.638 18.638 19.062 -0.424 RESID 99 (A): H 8.009 8.009 7.992 0.017 RESID 100 (A): N 121.570 121.570 124.749 -3.179 RESID 100 (A): HA 4.218 4.218 4.541 -0.323 RESID 100 (A): C 178.276 178.276 175.665 2.611 RESID 100 (A): CA 52.889 52.889 51.364 1.525 RESID 100 (A): CB 18.756 18.756 21.061 -2.305 RESID 100 (A): H 7.950 7.950 8.253 -0.303 RESID 101 (L): N 120.160 120.160 122.245 -2.085 RESID 101 (L): HA 4.223 4.223 4.692 -0.469 RESID 101 (L): C 177.673 177.673 176.578 1.095 RESID 101 (L): CA 55.529 55.529 55.237 0.292 RESID 101 (L): CB 42.213 42.213 41.372 0.841 RESID 101 (L): H 7.931 7.931 8.450 -0.519 N HA C CA CB H RESID 3 (F): 6.368 0.004 -1.315 -0.456 0.978 0.314 RESID 4 (N): 2.398 0.003 0.061 -0.094 -0.486 0.882 RESID 5 (L): 1.101 0.045 1.123 1.052 -0.951 0.016 RESID 6 (A): 0.680 -0.026 0.326 1.031 -0.856 0.601 RESID 7 (S): -1.677 0.076 -0.255 -1.331 0.381 -0.545 RESID 8 (L): 1.737 -0.439 0.349 0.821 -0.473 -0.293 RESID 9 (N): 0.124 -0.451 0.963 -0.046 0.388 -0.521 RESID 10 (E): 5.059 -1.312 0.157 1.644 -0.326 0.159 RESID 11 (E): -1.500 -0.401 2.791 1.246 -0.287 -0.254 RESID 12 (M): 2.280 -0.142 -0.125 1.419 -0.116 -0.077 RESID 13 (F): -0.978 -0.015 1.167 -2.483 -1.533 0.051 RESID 14 (N): -1.920 -0.099 -0.003 -1.249 -1.506 -0.952 RESID 15 (V): 3.183 0.167 1.348 -1.717 -0.210 -1.079 RESID 16 (A): 6.021 -0.266 0.835 0.874 -1.105 0.220 RESID 17 (A): -3.277 -0.304 0.438 -0.238 -1.199 -0.837 RESID 18 (L): 0.603 -0.216 0.837 -0.125 -0.827 -0.614 RESID 19 (T): -5.695 -0.174 0.993 0.287 0.099 -0.023 RESID 20 (K): -2.896 0.338 2.058 -1.075 -0.489 -0.408 RESID 21 (R): 5.342 -0.244 0.405 1.488 0.044 0.618 RESID 22 (A): -3.790 -0.093 1.673 0.880 0.552 0.725 RESID 23 (D): -2.995 0.089 0.192 -1.392 0.719 -1.752 RESID 24 (A): 4.172 -0.081 -1.172 0.412 -0.499 -0.100 RESID 25 (K): -0.048 -0.240 -1.345 2.016 0.200 1.164 RESID 26 (K): -3.439 -0.252 0.370 1.361 0.123 -0.387 RESID 27 (L): -1.783 0.304 -0.784 -0.632 -1.407 -0.798 RESID 28 (A): 1.440 -0.612 0.044 1.548 -1.594 0.701 RESID 29 (K): -4.990 -0.133 1.171 0.548 0.167 0.666 RESID 30 (Q): 1.744 -0.040 0.930 0.524 0.759 0.067 RESID 31 (L): -2.333 -0.360 0.596 0.583 -1.197 0.954 RESID 32 (M): 0.523 -0.276 1.468 0.041 0.119 0.134 RESID 33 (G): -5.615 ----- -0.618 0.233 ----- -0.291 RESID 34 (N): -4.892 0.165 -2.145 -1.431 0.584 -1.214 RESID 35 (D): -0.776 0.073 0.245 -0.348 -1.273 0.051 RESID 36 (K): -0.469 0.022 1.526 0.023 0.671 -0.392 RESID 37 (L): 3.077 -0.380 -0.319 0.066 0.210 -0.230 RESID 38 (A): -1.112 -0.582 -2.983 -0.111 -1.244 -0.446 RESID 39 (D): -5.290 -0.513 0.274 -0.139 0.148 -0.715 RESID 40 (A): -0.882 -0.483 0.557 0.683 -1.405 -0.803 RESID 41 (A): 1.364 -0.862 -0.589 0.427 -1.788 -0.259 RESID 42 (Y): -1.841 -0.250 1.665 -2.449 -2.620 -0.789 RESID 43 (I): -0.664 0.382 0.741 3.589 2.623 0.341 RESID 44 (W): 0.843 -0.276 2.763 1.965 1.034 0.976 RESID 45 (W): 3.399 0.067 -0.738 -0.935 0.204 2.193 RESID 46 (Q): 1.733 0.359 2.789 0.732 -1.299 0.364 RESID 47 (H): 2.441 0.140 0.371 -4.591 -0.736 1.087 RESID 48 (N): 1.177 -0.274 -1.957 1.095 0.460 0.293 RESID 49 (R): -2.342 -0.116 -0.375 0.173 -1.329 -0.321 RESID 50 (V): 1.767 0.092 2.598 0.961 -2.585 0.828 RESID 51 (T): 3.845 0.147 0.903 0.955 0.647 0.512 RESID 52 (L): -7.741 0.026 0.854 0.827 -1.075 0.136 RESID 53 (D): 0.241 0.307 1.503 0.373 -0.417 0.264 RESID 54 (Q): 1.559 ----- 1.717 0.489 0.105 0.165 RESID 55 (I): 1.277 ----- -0.490 -2.019 -2.433 0.247 RESID 56 (D): 2.201 0.956 -0.378 0.909 2.091 0.301 RESID 57 (T): -0.312 0.295 -0.192 1.638 -0.029 0.572 RESID 58 (F): 2.076 0.288 0.035 -1.204 -0.442 0.561 RESID 59 (L): -0.445 0.192 0.994 -0.546 -1.943 -0.094 RESID 60 (K): 0.812 -0.135 -0.350 -0.009 0.267 0.327 RESID 61 (L): 5.139 0.105 0.436 -0.522 0.552 0.092 RESID 62 (A): -1.555 -0.216 -0.174 1.113 0.497 0.368 RESID 63 (S): -3.034 -0.921 -4.911 -0.901 -1.878 -0.347 RESID 67 (Q): 6.074 -0.035 0.405 0.224 -0.885 0.050 RESID 68 (G): -0.350 ----- 0.360 0.349 ----- 0.475 RESID 69 (A): -1.132 -0.021 1.148 0.389 -0.749 -0.275 RESID 70 (K): -2.332 -0.189 -1.256 0.276 ----- -0.578 RESID 71 (Y): -1.889 0.892 -0.687 -4.288 2.578 -0.754 RESID 72 (N): 5.004 0.284 -0.891 1.960 0.001 0.037 RESID 73 (Q): -0.281 0.179 0.788 1.198 0.663 1.670 RESID 74 (I): 3.663 0.506 -0.088 0.244 0.873 0.532 RESID 75 (Y): -1.048 -0.463 -0.066 2.048 -0.262 -0.904 RESID 76 (N): -3.107 -0.011 1.354 -0.206 ----- 0.997 RESID 77 (S): 2.176 0.190 0.480 1.456 ----- 0.658 RESID 78 (Y): 2.630 -0.038 -0.006 -1.522 -1.446 0.199 RESID 79 (M): 0.542 -0.407 -0.068 0.939 -0.158 0.614 RESID 80 (M): 1.582 -0.094 2.318 -0.239 0.178 -0.233 RESID 81 (H): 2.276 -0.135 0.492 1.208 -0.905 0.782 RESID 82 (L): -0.732 -0.396 1.160 0.216 -0.447 0.317 RESID 83 (G): -0.781 ----- 0.090 0.366 ----- -0.005 RESID 84 (L): 5.344 -0.445 -0.019 1.190 0.327 -0.126 RESID 85 (T): -5.319 -0.167 -0.094 -1.424 0.416 0.190 RESID 86 (G): -1.946 ----- 0.295 0.625 ----- -0.643 RESID 87 (Y): -0.074 -0.213 -0.443 0.647 -0.635 -0.336 RESID 88 (E): 4.472 0.278 -0.043 -2.446 -0.010 -0.306 RESID 89 (P): ----- -0.120 0.051 0.284 -0.101 ----- RESID 90 (N): -4.090 -0.244 0.425 0.487 0.695 -0.065 RESID 91 (S): -1.009 -0.011 0.313 -0.448 0.004 -0.421 RESID 92 (S): 3.828 -0.251 1.650 0.867 0.091 0.149 RESID 93 (S): 1.445 -0.566 2.309 0.482 -1.266 0.061 RESID 94 (V): 0.271 -0.248 2.431 1.127 -1.215 -0.387 RESID 95 (D): -3.846 -0.370 0.580 0.819 -0.696 -0.339 RESID 96 (K): 1.198 0.030 0.044 -0.690 -0.543 0.077 RESID 97 (L): 8.029 -0.241 0.026 0.343 0.574 0.582 RESID 98 (A): 0.189 0.090 0.368 -0.732 0.032 0.156 RESID 99 (A): 0.341 -0.359 2.351 1.354 -0.424 0.017 RESID 100 (A): -3.179 -0.323 2.611 1.525 -2.305 -0.303 RESID 101 (L): -2.085 -0.469 1.095 0.292 0.841 -0.519 DATA CS_STAT_INFO N RMS: 3.058 ppm Count: 96 Average Difference: -0.176 +/- 3.069 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 99 Average Difference: 0.092 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.271 ppm Count: 97 Average Difference: -0.391 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 97 Average Difference: -0.176 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.050 ppm Count: 90 Average Difference: 0.300 +/- 1.012 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 96 Average Difference: -0.039 +/- 0.617 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.138 118.138 117.593 0.545 RESID 2 (N): HA 4.638 4.638 4.615 0.023 RESID 2 (N): C 174.541 174.541 173.603 0.938 RESID 2 (N): CA 53.194 53.194 53.123 0.071 RESID 2 (N): CB 39.191 39.191 37.514 1.677 RESID 2 (N): H 8.331 8.331 8.381 -0.050 RESID 3 (F): N 121.233 121.233 119.430 1.803 RESID 3 (F): HA 4.418 4.418 4.599 -0.181 RESID 3 (F): C 174.939 174.939 175.657 -0.718 RESID 3 (F): CA 57.817 57.817 58.519 -0.702 RESID 3 (F): CB 39.377 39.377 38.378 0.999 RESID 3 (F): H 8.358 8.358 8.305 0.053 RESID 4 (N): N 121.091 121.091 121.582 -0.491 RESID 4 (N): HA 4.614 4.614 4.826 -0.212 RESID 4 (N): C 175.107 175.107 173.943 1.164 RESID 4 (N): CA 52.869 52.869 52.296 0.573 RESID 4 (N): CB 38.853 38.853 41.570 -2.717 RESID 4 (N): H 8.333 8.333 8.384 -0.051 RESID 5 (L): N 123.882 123.882 118.776 5.106 RESID 5 (L): HA 4.597 4.597 4.947 -0.350 RESID 5 (L): C 177.372 177.372 175.219 2.153 RESID 5 (L): CA 56.030 56.030 53.075 2.955 RESID 5 (L): CB 41.775 41.775 44.389 -2.614 RESID 5 (L): H 8.259 8.259 8.290 -0.031 RESID 6 (A): N 122.630 122.630 122.663 -0.033 RESID 6 (A): HA 4.213 4.213 4.594 -0.381 RESID 6 (A): C 178.088 178.088 176.679 1.409 RESID 6 (A): CA 53.201 53.201 51.896 1.305 RESID 6 (A): CB 18.533 18.533 20.310 -1.777 RESID 6 (A): H 8.132 8.132 8.372 -0.240 RESID 7 (S): N 113.309 113.309 115.022 -1.713 RESID 7 (S): HA 4.333 4.333 4.470 -0.137 RESID 7 (S): C 174.347 174.347 173.761 0.586 RESID 7 (S): CA 58.244 58.244 58.046 0.198 RESID 7 (S): CB 63.655 63.655 64.108 -0.453 RESID 7 (S): H 7.866 7.866 8.053 -0.187 RESID 8 (L): N 123.236 123.236 115.957 7.279 RESID 8 (L): HA 4.156 4.156 4.855 -0.699 RESID 8 (L): C 176.617 176.617 176.064 0.553 RESID 8 (L): CA 55.368 55.368 54.334 1.034 RESID 8 (L): CB 42.800 42.800 41.283 1.517 RESID 8 (L): H 7.786 7.786 8.276 -0.490 RESID 9 (N): N 120.087 120.087 121.141 -1.054 RESID 9 (N): HA 4.502 4.502 4.726 -0.224 RESID 9 (N): C 175.557 175.557 175.057 0.500 RESID 9 (N): CA 52.922 52.922 53.360 -0.438 RESID 9 (N): CB 38.529 38.529 38.196 0.333 RESID 9 (N): H 8.127 8.127 7.878 0.249 RESID 10 (E): N 121.943 121.943 121.596 0.347 RESID 10 (E): HA 3.419 3.419 4.551 -1.132 RESID 10 (E): C 176.176 176.176 175.824 0.352 RESID 10 (E): CA 58.261 58.261 56.569 1.692 RESID 10 (E): CB 29.371 29.371 29.778 -0.407 RESID 10 (E): H 8.479 8.479 8.404 0.075 RESID 11 (E): N 117.932 117.932 118.339 -0.407 RESID 11 (E): HA 3.893 3.893 4.339 -0.446 RESID 11 (E): C 178.292 178.292 175.866 2.426 RESID 11 (E): CA 57.418 57.418 55.919 1.499 RESID 11 (E): CB 28.967 28.967 29.211 -0.244 RESID 11 (E): H 7.876 7.876 8.295 -0.419 RESID 12 (M): N 118.969 118.969 116.816 2.153 RESID 12 (M): HA 3.810 3.810 3.985 -0.175 RESID 12 (M): C 175.419 175.419 175.164 0.255 RESID 12 (M): CA 57.481 57.481 55.739 1.742 RESID 12 (M): CB 32.160 32.160 32.699 -0.539 RESID 12 (M): H 7.524 7.524 7.559 -0.035 RESID 13 (F): N 113.294 113.294 114.103 -0.809 RESID 13 (F): HA 4.463 4.463 4.465 -0.002 RESID 13 (F): C 176.009 176.009 174.852 1.157 RESID 13 (F): CA 54.932 54.932 57.494 -2.562 RESID 13 (F): CB 37.856 37.856 39.348 -1.492 RESID 13 (F): H 6.975 6.975 6.952 0.023 RESID 14 (N): N 116.706 116.706 119.143 -2.437 RESID 14 (N): HA 4.778 4.778 4.945 -0.167 RESID 14 (N): C 176.202 176.202 176.687 -0.485 RESID 14 (N): CA 52.333 52.333 53.320 -0.987 RESID 14 (N): CB 36.421 36.421 38.239 -1.818 RESID 14 (N): H 7.211 7.211 8.012 -0.801 RESID 15 (V): N 121.352 121.352 117.324 4.028 RESID 15 (V): HA 3.642 3.642 3.591 0.051 RESID 15 (V): C 177.523 177.523 176.017 1.506 RESID 15 (V): CA 63.407 63.407 64.490 -1.083 RESID 15 (V): CB 31.120 31.120 31.388 -0.268 RESID 15 (V): H 7.971 7.971 8.741 -0.770 RESID 16 (A): N 124.345 124.345 119.266 5.079 RESID 16 (A): HA 4.170 4.170 4.183 -0.013 RESID 16 (A): C 178.288 178.288 177.534 0.754 RESID 16 (A): CA 54.170 54.170 53.535 0.635 RESID 16 (A): CB 17.945 17.945 18.768 -0.823 RESID 16 (A): H 8.414 8.414 8.189 0.225 RESID 17 (A): N 116.960 116.960 119.987 -3.027 RESID 17 (A): HA 4.309 4.309 4.610 -0.301 RESID 17 (A): C 177.660 177.660 177.316 0.344 RESID 17 (A): CA 51.666 51.666 51.794 -0.128 RESID 17 (A): CB 19.331 19.331 20.409 -1.078 RESID 17 (A): H 7.099 7.099 8.060 -0.961 RESID 18 (L): N 119.640 119.640 119.405 0.235 RESID 18 (L): HA 4.479 4.479 4.628 -0.149 RESID 18 (L): C 176.424 176.424 175.626 0.798 RESID 18 (L): CA 54.960 54.960 54.842 0.118 RESID 18 (L): CB 42.000 42.000 43.491 -1.491 RESID 18 (L): H 7.256 7.256 7.678 -0.422 RESID 19 (T): N 110.240 110.240 114.005 -3.765 RESID 19 (T): HA 4.389 4.389 4.597 -0.208 RESID 19 (T): C 174.905 174.905 173.587 1.318 RESID 19 (T): CA 61.970 61.970 60.616 1.354 RESID 19 (T): CB 70.500 70.500 71.494 -0.994 RESID 19 (T): H 8.319 8.319 8.145 0.174 RESID 20 (K): N 121.645 121.645 117.401 4.244 RESID 20 (K): HA 4.724 4.724 4.013 0.711 RESID 20 (K): C 177.100 177.100 176.802 0.298 RESID 20 (K): CA 54.890 54.890 56.652 -1.762 RESID 20 (K): CB 33.700 33.700 32.584 1.116 RESID 20 (K): H 7.854 7.854 8.409 -0.555 RESID 21 (R): N 126.200 126.200 121.573 4.627 RESID 21 (R): HA 3.831 3.831 4.089 -0.258 RESID 21 (R): C 178.431 178.431 177.867 0.564 RESID 21 (R): CA 60.280 60.280 59.043 1.237 RESID 21 (R): CB 30.600 30.600 30.234 0.366 RESID 21 (R): H 9.171 9.171 8.735 0.436 RESID 22 (A): N 118.555 118.555 122.305 -3.750 RESID 22 (A): HA 4.053 4.053 4.075 -0.022 RESID 22 (A): C 180.573 180.573 179.687 0.886 RESID 22 (A): CA 55.480 55.480 55.082 0.398 RESID 22 (A): CB 18.700 18.700 17.890 0.810 RESID 22 (A): H 8.982 8.982 8.191 0.791 RESID 23 (D): N 116.363 116.363 118.940 -2.577 RESID 23 (D): HA 4.455 4.455 4.401 0.054 RESID 23 (D): C 178.418 178.418 178.069 0.349 RESID 23 (D): CA 56.697 56.697 56.660 0.036 RESID 23 (D): CB 41.260 41.260 40.580 0.680 RESID 23 (D): H 6.880 6.880 8.435 -1.555 RESID 24 (A): N 124.072 124.072 122.106 1.966 RESID 24 (A): HA 4.307 4.307 4.178 0.129 RESID 24 (A): C 178.301 178.301 179.068 -0.767 RESID 24 (A): CA 55.376 55.376 55.362 0.014 RESID 24 (A): CB 17.900 17.900 18.570 -0.670 RESID 24 (A): H 7.882 7.882 7.717 0.165 RESID 25 (K): N 118.064 118.064 119.245 -1.181 RESID 25 (K): HA 3.748 3.748 3.904 -0.156 RESID 25 (K): C 177.149 177.149 178.612 -1.463 RESID 25 (K): CA 60.613 60.613 59.187 1.426 RESID 25 (K): CB 32.433 32.433 32.038 0.394 RESID 25 (K): H 8.799 8.799 8.312 0.487 RESID 26 (K): N 116.995 116.995 118.208 -1.213 RESID 26 (K): HA 3.919 3.919 4.169 -0.250 RESID 26 (K): C 179.262 179.262 178.383 0.879 RESID 26 (K): CA 59.980 59.980 58.962 1.018 RESID 26 (K): CB 32.370 32.370 32.421 -0.051 RESID 26 (K): H 7.507 7.507 7.630 -0.123 RESID 27 (L): N 118.319 118.319 119.088 -0.769 RESID 27 (L): HA 4.387 4.387 4.377 0.010 RESID 27 (L): C 178.187 178.187 178.579 -0.392 RESID 27 (L): CA 57.928 57.928 56.759 1.169 RESID 27 (L): CB 40.941 40.941 42.733 -1.792 RESID 27 (L): H 7.359 7.359 7.796 -0.437 RESID 28 (A): N 121.257 121.257 121.750 -0.493 RESID 28 (A): HA 3.677 3.677 4.303 -0.626 RESID 28 (A): C 179.000 179.000 178.692 0.308 RESID 28 (A): CA 56.364 56.364 54.853 1.511 RESID 28 (A): CB 16.138 16.138 18.192 -2.054 RESID 28 (A): H 8.571 8.571 8.687 -0.116 RESID 29 (K): N 114.495 114.495 116.801 -2.306 RESID 29 (K): HA 3.834 3.834 3.988 -0.154 RESID 29 (K): C 180.597 180.597 177.475 3.122 RESID 29 (K): CA 60.073 60.073 58.872 1.201 RESID 29 (K): CB 32.334 32.334 32.013 0.321 RESID 29 (K): H 8.312 8.312 7.916 0.396 RESID 30 (Q): N 119.983 119.983 116.337 3.646 RESID 30 (Q): HA 4.120 4.120 4.376 -0.256 RESID 30 (Q): C 179.114 179.114 177.646 1.468 RESID 30 (Q): CA 59.063 59.063 57.102 1.961 RESID 30 (Q): CB 29.010 29.010 29.381 -0.371 RESID 30 (Q): H 7.793 7.793 7.475 0.318 RESID 31 (L): N 117.633 117.633 120.581 -2.948 RESID 31 (L): HA 3.927 3.927 4.409 -0.482 RESID 31 (L): C 178.747 178.747 177.332 1.415 RESID 31 (L): CA 57.608 57.608 56.503 1.105 RESID 31 (L): CB 41.099 41.099 42.305 -1.206 RESID 31 (L): H 8.348 8.348 7.489 0.859 RESID 32 (M): N 115.087 115.087 115.458 -0.371 RESID 32 (M): HA 4.291 4.291 4.662 -0.371 RESID 32 (M): C 178.337 178.337 177.598 0.739 RESID 32 (M): CA 56.190 56.190 56.601 -0.411 RESID 32 (M): CB 33.237 33.237 34.367 -1.131 RESID 32 (M): H 8.083 8.083 7.603 0.480 RESID 33 (G): N 102.979 102.979 107.692 -4.713 RESID 33 (G): C 173.716 173.716 174.341 -0.625 RESID 33 (G): CA 45.341 45.341 45.096 0.245 RESID 33 (G): H 7.514 7.514 8.179 -0.665 RESID 34 (N): N 117.931 117.931 119.763 -1.832 RESID 34 (N): HA 4.911 4.911 5.006 -0.095 RESID 34 (N): C 173.721 173.721 174.770 -1.049 RESID 34 (N): CA 52.465 52.465 52.458 0.007 RESID 34 (N): CB 39.303 39.303 40.367 -1.064 RESID 34 (N): H 7.176 7.176 7.613 -0.437 RESID 35 (D): N 125.367 125.367 125.867 -0.500 RESID 35 (D): HA 4.396 4.396 4.472 -0.076 RESID 35 (D): C 177.810 177.810 177.618 0.192 RESID 35 (D): CA 57.193 57.193 57.001 0.192 RESID 35 (D): CB 40.007 40.007 41.006 -0.999 RESID 35 (D): H 8.857 8.857 8.986 -0.129 RESID 36 (K): N 119.269 119.269 120.647 -1.378 RESID 36 (K): HA 4.146 4.146 4.112 0.034 RESID 36 (K): C 179.704 179.704 178.130 1.574 RESID 36 (K): CA 58.391 58.391 59.146 -0.755 RESID 36 (K): CB 31.904 31.904 32.312 -0.408 RESID 36 (K): H 7.972 7.972 8.054 -0.082 RESID 37 (L): N 122.961 122.961 119.012 3.949 RESID 37 (L): HA 3.938 3.938 4.278 -0.340 RESID 37 (L): C 177.699 177.699 178.083 -0.384 RESID 37 (L): CA 56.863 56.863 57.207 -0.344 RESID 37 (L): CB 42.072 42.072 41.912 0.160 RESID 37 (L): H 7.370 7.370 7.947 -0.577 RESID 38 (A): N 120.603 120.603 121.534 -0.931 RESID 38 (A): HA 3.270 3.270 3.872 -0.602 RESID 38 (A): C 176.450 176.450 179.211 -2.761 RESID 38 (A): CA 55.268 55.268 55.344 -0.076 RESID 38 (A): CB 16.619 16.619 17.811 -1.192 RESID 38 (A): H 7.918 7.918 8.041 -0.123 RESID 39 (D): N 113.981 113.981 118.976 -4.995 RESID 39 (D): HA 4.082 4.082 4.589 -0.507 RESID 39 (D): C 178.258 178.258 177.797 0.461 RESID 39 (D): CA 57.308 57.308 57.613 -0.305 RESID 39 (D): CB 40.859 40.859 40.695 0.164 RESID 39 (D): H 7.594 7.594 7.963 -0.369 RESID 40 (A): N 119.475 119.475 120.960 -1.485 RESID 40 (A): HA 3.831 3.831 4.149 -0.318 RESID 40 (A): C 179.459 179.459 178.730 0.729 RESID 40 (A): CA 54.590 54.590 53.843 0.747 RESID 40 (A): CB 17.241 17.241 18.848 -1.607 RESID 40 (A): H 6.934 6.934 7.766 -0.832 RESID 41 (A): N 124.918 124.918 123.571 1.347 RESID 41 (A): HA 1.920 1.920 2.779 -0.859 RESID 41 (A): C 177.309 177.309 177.869 -0.560 RESID 41 (A): CA 54.473 54.473 54.057 0.416 RESID 41 (A): CB 16.412 16.412 18.212 -1.800 RESID 41 (A): H 7.384 7.384 7.586 -0.202 RESID 42 (Y): N 115.340 115.340 117.199 -1.859 RESID 42 (Y): HA 4.164 4.164 4.370 -0.206 RESID 42 (Y): C 179.228 179.228 177.615 1.613 RESID 42 (Y): CA 58.300 58.300 60.795 -2.495 RESID 42 (Y): CB 35.365 35.365 37.787 -2.422 RESID 42 (Y): H 7.639 7.639 8.321 -0.682 RESID 43 (I): N 117.754 117.754 118.171 -0.417 RESID 43 (I): HA 3.839 3.839 3.351 0.488 RESID 43 (I): C 178.090 178.090 177.166 0.924 RESID 43 (I): CA 64.721 64.721 63.157 1.564 RESID 43 (I): CB 39.511 39.511 37.620 1.891 RESID 43 (I): H 7.321 7.321 6.984 0.337 RESID 44 (W): N 124.439 124.439 122.603 1.836 RESID 44 (W): HA 4.049 4.049 4.186 -0.137 RESID 44 (W): C 181.073 181.073 177.626 3.447 RESID 44 (W): CA 63.008 63.008 61.129 1.879 RESID 44 (W): CB 30.286 30.286 29.265 1.021 RESID 44 (W): H 8.016 8.016 7.071 0.945 RESID 45 (W): N 121.640 121.640 117.624 4.016 RESID 45 (W): HA 4.537 4.537 4.161 0.376 RESID 45 (W): C 178.515 178.515 178.973 -0.458 RESID 45 (W): CA 58.862 58.862 60.123 -1.261 RESID 45 (W): CB 28.572 28.572 28.581 -0.009 RESID 45 (W): H 10.044 10.044 7.993 2.051 RESID 46 (Q): N 120.394 120.394 118.384 2.010 RESID 46 (Q): HA 4.276 4.276 3.830 0.446 RESID 46 (Q): C 180.992 180.992 178.254 2.738 RESID 46 (Q): CA 59.809 59.809 58.384 1.425 RESID 46 (Q): CB 26.732 26.732 27.525 -0.793 RESID 46 (Q): H 8.652 8.652 8.185 0.467 RESID 47 (H): N 118.999 118.999 117.172 1.827 RESID 47 (H): HA 4.304 4.304 4.210 0.094 RESID 47 (H): C 175.745 175.745 175.964 -0.219 RESID 47 (H): CA 53.405 53.405 59.075 -5.670 RESID 47 (H): CB 28.839 28.839 29.537 -0.698 RESID 47 (H): H 8.640 8.640 7.623 1.017 RESID 48 (N): N 115.577 115.577 115.251 0.326 RESID 48 (N): HA 4.387 4.387 4.662 -0.275 RESID 48 (N): C 172.379 172.379 174.277 -1.898 RESID 48 (N): CA 53.783 53.783 52.805 0.978 RESID 48 (N): CB 38.582 38.582 38.814 -0.232 RESID 48 (N): H 7.851 7.851 7.587 0.264 RESID 49 (R): N 114.746 114.746 116.224 -1.478 RESID 49 (R): HA 3.837 3.837 3.939 -0.102 RESID 49 (R): C 175.105 175.105 174.881 0.224 RESID 49 (R): CA 57.252 57.252 56.584 0.668 RESID 49 (R): CB 26.100 26.100 27.225 -1.125 RESID 49 (R): H 7.790 7.790 8.020 -0.230 RESID 50 (V): N 120.612 120.612 118.579 2.033 RESID 50 (V): HA 4.169 4.169 4.063 0.106 RESID 50 (V): C 178.261 178.261 176.062 2.199 RESID 50 (V): CA 63.272 63.272 61.707 1.565 RESID 50 (V): CB 31.060 31.060 33.415 -2.355 RESID 50 (V): H 8.556 8.556 7.628 0.928 RESID 51 (T): N 122.788 122.788 118.220 4.568 RESID 51 (T): HA 4.761 4.761 4.661 0.100 RESID 51 (T): C 176.097 176.097 175.623 0.474 RESID 51 (T): CA 60.823 60.823 59.438 1.385 RESID 51 (T): CB 71.497 71.497 70.729 0.768 RESID 51 (T): H 8.706 8.706 8.420 0.286 RESID 52 (L): N 120.755 120.755 127.267 -6.512 RESID 52 (L): HA 3.996 3.996 4.104 -0.108 RESID 52 (L): C 179.154 179.154 178.489 0.665 RESID 52 (L): CA 58.472 58.472 57.994 0.478 RESID 52 (L): CB 40.238 40.238 41.446 -1.208 RESID 52 (L): H 8.990 8.990 9.162 -0.172 RESID 53 (D): N 117.391 117.391 117.327 0.064 RESID 53 (D): HA 4.547 4.547 4.187 0.360 RESID 53 (D): C 178.795 178.795 177.804 0.991 RESID 53 (D): CA 57.267 57.267 57.484 -0.217 RESID 53 (D): CB 40.462 40.462 40.695 -0.233 RESID 53 (D): H 8.204 8.204 7.828 0.376 RESID 54 (Q): N 119.886 119.886 119.097 0.789 RESID 54 (Q): C 179.913 179.913 178.205 1.708 RESID 54 (Q): CA 59.022 59.022 58.651 0.371 RESID 54 (Q): CB 29.100 29.100 28.992 0.108 RESID 54 (Q): H 7.761 7.761 7.628 0.133 RESID 55 (I): N 121.501 121.501 120.309 1.192 RESID 55 (I): C 177.425 177.425 178.001 -0.576 RESID 55 (I): CA 61.603 61.603 63.869 -2.266 RESID 55 (I): CB 33.900 33.900 36.458 -2.558 RESID 55 (I): H 7.864 7.864 7.610 0.254 RESID 56 (D): N 122.017 122.017 118.929 3.088 RESID 56 (D): HA 4.337 4.337 3.147 1.190 RESID 56 (D): C 177.692 177.692 178.350 -0.658 RESID 56 (D): CA 58.337 58.337 56.940 1.397 RESID 56 (D): CB 42.299 42.299 40.248 2.051 RESID 56 (D): H 8.840 8.840 8.359 0.481 RESID 57 (T): N 114.652 114.652 115.078 -0.426 RESID 57 (T): HA 4.239 4.239 4.097 0.142 RESID 57 (T): C 176.138 176.138 175.675 0.463 RESID 57 (T): CA 67.433 67.433 64.703 2.730 RESID 57 (T): CB 68.636 68.636 69.132 -0.496 RESID 57 (T): H 8.148 8.148 7.516 0.632 RESID 58 (F): N 124.453 124.453 122.964 1.489 RESID 58 (F): HA 4.598 4.598 4.260 0.338 RESID 58 (F): C 176.122 176.122 175.594 0.528 RESID 58 (F): CA 59.150 59.150 60.407 -1.258 RESID 58 (F): CB 38.571 38.571 39.221 -0.650 RESID 58 (F): H 7.650 7.650 7.562 0.088 RESID 59 (L): N 120.652 120.652 119.721 0.931 RESID 59 (L): HA 3.423 3.423 3.369 0.054 RESID 59 (L): C 179.603 179.603 178.371 1.232 RESID 59 (L): CA 57.710 57.710 57.756 -0.046 RESID 59 (L): CB 39.800 39.800 41.911 -2.111 RESID 59 (L): H 8.543 8.543 8.535 0.008 RESID 60 (K): N 119.870 119.870 118.634 1.236 RESID 60 (K): HA 3.563 3.563 3.790 -0.227 RESID 60 (K): C 178.258 178.258 177.946 0.312 RESID 60 (K): CA 59.797 59.797 59.270 0.527 RESID 60 (K): CB 32.464 32.464 32.263 0.201 RESID 60 (K): H 8.105 8.105 7.202 0.903 RESID 61 (L): N 120.600 120.600 116.348 4.252 RESID 61 (L): HA 4.117 4.117 4.003 0.114 RESID 61 (L): C 178.029 178.029 178.070 -0.041 RESID 61 (L): CA 56.880 56.880 57.715 -0.835 RESID 61 (L): CB 42.059 42.059 41.462 0.597 RESID 61 (L): H 7.496 7.496 7.290 0.206 RESID 62 (A): N 118.900 118.900 120.052 -1.152 RESID 62 (A): HA 3.901 3.901 4.212 -0.311 RESID 62 (A): C 178.505 178.505 178.096 0.409 RESID 62 (A): CA 54.603 54.603 53.351 1.252 RESID 62 (A): CB 19.400 19.400 19.140 0.260 RESID 62 (A): H 7.827 7.827 7.704 0.123 RESID 63 (S): N 111.351 111.351 114.226 -2.875 RESID 63 (S): HA 3.390 3.390 4.613 -1.223 RESID 63 (S): C 170.257 170.257 174.445 -4.188 RESID 63 (S): CA 59.687 59.687 57.796 1.891 RESID 63 (S): CB 62.300 62.300 64.703 -2.403 RESID 63 (S): H 7.839 7.839 7.667 0.172 RESID 67 (Q): N 122.300 122.300 117.559 4.741 RESID 67 (Q): HA 4.009 4.009 4.021 -0.012 RESID 67 (Q): C 176.000 176.000 176.007 -0.007 RESID 67 (Q): CA 56.950 56.950 56.685 0.265 RESID 67 (Q): CB 26.500 26.500 26.993 -0.493 RESID 67 (Q): H 8.201 8.201 8.294 -0.093 RESID 68 (G): N 105.200 105.200 104.589 0.611 RESID 68 (G): C 174.914 174.914 174.424 0.490 RESID 68 (G): CA 45.622 45.622 45.444 0.179 RESID 68 (G): H 8.512 8.512 8.233 0.279 RESID 69 (A): N 125.585 125.585 126.652 -1.067 RESID 69 (A): HA 4.020 4.020 4.022 -0.002 RESID 69 (A): C 180.176 180.176 179.179 0.997 RESID 69 (A): CA 55.000 55.000 54.611 0.389 RESID 69 (A): CB 18.200 18.200 18.965 -0.765 RESID 69 (A): H 8.046 8.046 8.077 -0.031 RESID 70 (K): N 116.500 116.500 119.177 -2.677 RESID 70 (K): HA 3.923 3.923 4.016 -0.093 RESID 70 (K): C 176.800 176.800 177.404 -0.604 RESID 70 (K): CA 58.530 58.530 58.242 0.288 RESID 70 (K): H 7.928 7.928 8.658 -0.730 RESID 71 (Y): N 116.400 116.400 117.687 -1.287 RESID 71 (Y): HA 5.173 5.173 4.326 0.847 RESID 71 (Y): C 175.800 175.800 176.325 -0.525 RESID 71 (Y): CA 55.810 55.810 59.327 -3.517 RESID 71 (Y): CB 40.500 40.500 38.019 2.481 RESID 71 (Y): H 7.465 7.465 8.099 -0.634 RESID 72 (N): N 120.200 120.200 115.918 4.282 RESID 72 (N): HA 4.421 4.421 4.078 0.343 RESID 72 (N): C 176.000 176.000 177.246 -1.246 RESID 72 (N): CA 56.600 56.600 54.775 1.825 RESID 72 (N): CB 38.690 38.690 38.139 0.551 RESID 72 (N): H 7.675 7.675 7.710 -0.035 RESID 73 (Q): N 119.800 119.800 121.284 -1.484 RESID 73 (Q): HA 4.212 4.212 4.089 0.123 RESID 73 (Q): C 178.600 178.600 177.556 1.044 RESID 73 (Q): CA 59.610 59.610 58.526 1.084 RESID 73 (Q): CB 29.460 29.460 28.442 1.018 RESID 73 (Q): H 9.111 9.111 7.316 1.795 RESID 74 (I): N 119.200 119.200 116.268 2.932 RESID 74 (I): HA 4.409 4.409 3.976 0.433 RESID 74 (I): C 177.100 177.100 177.088 0.012 RESID 74 (I): CA 63.410 63.410 62.833 0.577 RESID 74 (I): CB 37.700 37.700 37.035 0.665 RESID 74 (I): H 7.944 7.944 7.454 0.490 RESID 75 (Y): N 119.600 119.600 121.165 -1.565 RESID 75 (Y): HA 3.891 3.891 4.347 -0.456 RESID 75 (Y): C 176.800 176.800 176.684 0.116 RESID 75 (Y): CA 62.650 62.650 60.441 2.209 RESID 75 (Y): CB 38.950 38.950 39.338 -0.388 RESID 75 (Y): H 6.718 6.718 7.672 -0.954 RESID 76 (N): N 115.900 115.900 118.881 -2.981 RESID 76 (N): HA 4.385 4.385 4.368 0.017 RESID 76 (N): C 178.600 178.600 177.125 1.475 RESID 76 (N): CA 56.310 56.310 56.604 -0.294 RESID 76 (N): H 8.901 8.901 8.083 0.818 RESID 77 (S): N 117.000 117.000 115.737 1.263 RESID 77 (S): HA 4.219 4.219 4.052 0.167 RESID 77 (S): C 176.800 176.800 176.620 0.180 RESID 77 (S): CA 62.600 62.600 61.665 0.935 RESID 77 (S): H 8.512 8.512 7.766 0.746 RESID 78 (Y): N 125.400 125.400 123.089 2.311 RESID 78 (Y): HA 4.379 4.379 4.549 -0.170 RESID 78 (Y): C 176.600 176.600 176.821 -0.221 RESID 78 (Y): CA 59.800 59.800 61.075 -1.275 RESID 78 (Y): CB 37.200 37.200 38.800 -1.600 RESID 78 (Y): H 8.299 8.299 8.147 0.152 RESID 79 (M): N 118.400 118.400 117.966 0.434 RESID 79 (M): HA 3.421 3.421 3.760 -0.339 RESID 79 (M): C 178.400 178.400 178.480 -0.080 RESID 79 (M): CA 60.400 60.400 59.090 1.310 RESID 79 (M): CB 32.750 32.750 32.568 0.182 RESID 79 (M): H 8.264 8.264 7.638 0.626 RESID 80 (M): N 117.172 117.172 116.482 0.690 RESID 80 (M): HA 4.136 4.136 4.167 -0.031 RESID 80 (M): C 179.418 179.418 177.427 1.991 RESID 80 (M): CA 58.419 58.419 57.411 1.008 RESID 80 (M): CB 32.400 32.400 32.299 0.101 RESID 80 (M): H 7.907 7.907 8.319 -0.412 RESID 81 (H): N 121.510 121.510 118.193 3.317 RESID 81 (H): HA 4.123 4.123 4.251 -0.128 RESID 81 (H): C 177.339 177.339 177.991 -0.652 RESID 81 (H): CA 60.130 60.130 59.258 0.872 RESID 81 (H): CB 29.556 29.556 30.061 -0.505 RESID 81 (H): H 8.115 8.115 7.550 0.565 RESID 82 (L): N 117.015 117.015 117.214 -0.199 RESID 82 (L): HA 3.856 3.856 4.170 -0.314 RESID 82 (L): C 178.330 178.330 177.882 0.448 RESID 82 (L): CA 56.000 56.000 55.981 0.019 RESID 82 (L): CB 42.503 42.503 41.611 0.892 RESID 82 (L): H 7.979 7.979 7.812 0.167 RESID 83 (G): N 106.661 106.661 107.550 -0.889 RESID 83 (G): C 174.964 174.964 174.950 0.014 RESID 83 (G): CA 45.799 45.799 45.833 -0.034 RESID 83 (G): H 7.755 7.755 7.793 -0.038 RESID 84 (L): N 120.273 120.273 115.874 4.399 RESID 84 (L): HA 4.399 4.399 4.770 -0.371 RESID 84 (L): C 177.302 177.302 176.808 0.494 RESID 84 (L): CA 55.048 55.048 53.212 1.837 RESID 84 (L): CB 42.662 42.662 41.215 1.447 RESID 84 (L): H 7.568 7.568 7.521 0.047 RESID 85 (T): N 111.602 111.602 115.482 -3.880 RESID 85 (T): HA 4.291 4.291 4.372 -0.081 RESID 85 (T): C 175.115 175.115 175.361 -0.246 RESID 85 (T): CA 62.122 62.122 62.707 -0.585 RESID 85 (T): CB 69.882 69.882 70.174 -0.292 RESID 85 (T): H 8.005 8.005 7.617 0.388 RESID 86 (G): N 110.816 110.816 110.071 0.745 RESID 86 (G): C 173.491 173.491 174.984 -1.493 RESID 86 (G): CA 45.335 45.335 45.036 0.299 RESID 86 (G): H 8.246 8.246 8.688 -0.442 RESID 87 (Y): N 119.845 119.845 120.810 -0.965 RESID 87 (Y): HA 4.505 4.505 4.250 0.255 RESID 87 (Y): C 175.166 175.166 176.498 -1.332 RESID 87 (Y): CA 58.010 58.010 60.143 -2.133 RESID 87 (Y): CB 39.058 39.058 38.880 0.178 RESID 87 (Y): H 7.935 7.935 7.984 -0.049 RESID 88 (E): N 125.299 125.299 117.375 7.924 RESID 88 (E): HA 4.517 4.517 4.674 -0.157 RESID 88 (E): C 174.024 174.024 174.077 -0.053 RESID 88 (E): CA 53.851 53.851 54.621 -0.770 RESID 88 (E): CB 30.050 30.050 30.463 -0.413 RESID 88 (E): H 8.205 8.205 8.610 -0.405 RESID 89 (P): HA 4.302 4.302 4.610 -0.308 RESID 89 (P): C 176.800 176.800 175.820 0.980 RESID 89 (P): CA 63.237 63.237 63.176 0.061 RESID 89 (P): CB 32.100 32.100 32.240 -0.140 RESID 90 (N): N 118.411 118.411 117.255 1.156 RESID 90 (N): HA 4.658 4.658 4.801 -0.143 RESID 90 (N): C 175.462 175.462 174.539 0.923 RESID 90 (N): CA 53.497 53.497 52.308 1.189 RESID 90 (N): CB 38.809 38.809 39.825 -1.016 RESID 90 (N): H 8.649 8.649 8.339 0.310 RESID 91 (S): N 116.049 116.049 116.277 -0.228 RESID 91 (S): HA 4.396 4.396 4.471 -0.075 RESID 91 (S): C 174.844 174.844 174.387 0.457 RESID 91 (S): CA 58.769 58.769 57.961 0.808 RESID 91 (S): CB 63.927 63.927 62.996 0.930 RESID 91 (S): H 8.255 8.255 8.503 -0.248 RESID 92 (S): N 117.736 117.736 120.611 -2.875 RESID 92 (S): HA 4.414 4.414 4.462 -0.048 RESID 92 (S): C 174.749 174.749 174.323 0.426 RESID 92 (S): CA 58.651 58.651 59.368 -0.717 RESID 92 (S): CB 63.952 63.952 64.103 -0.151 RESID 92 (S): H 8.399 8.399 8.121 0.278 RESID 93 (S): N 117.731 117.731 123.116 -5.385 RESID 93 (S): HA 4.437 4.437 4.676 -0.239 RESID 93 (S): C 174.918 174.918 173.177 1.741 RESID 93 (S): CA 58.696 58.696 58.181 0.515 RESID 93 (S): CB 63.822 63.822 63.327 0.495 RESID 93 (S): H 8.308 8.308 8.629 -0.321 RESID 94 (V): N 121.028 121.028 121.343 -0.315 RESID 94 (V): HA 4.020 4.020 4.280 -0.260 RESID 94 (V): C 176.301 176.301 174.925 1.376 RESID 94 (V): CA 63.176 63.176 62.470 0.706 RESID 94 (V): CB 32.797 32.797 33.470 -0.673 RESID 94 (V): H 8.026 8.026 7.665 0.361 RESID 95 (D): N 122.997 122.997 125.179 -2.182 RESID 95 (D): HA 4.537 4.537 4.754 -0.217 RESID 95 (D): C 176.937 176.937 176.104 0.833 RESID 95 (D): CA 54.806 54.806 54.188 0.618 RESID 95 (D): CB 41.014 41.014 40.945 0.069 RESID 95 (D): H 8.274 8.274 8.662 -0.388 RESID 96 (K): N 121.796 121.796 119.419 2.377 RESID 96 (K): HA 4.163 4.163 4.172 -0.009 RESID 96 (K): C 177.534 177.534 178.033 -0.499 RESID 96 (K): CA 57.500 57.500 58.706 -1.206 RESID 96 (K): CB 32.171 32.171 32.236 -0.064 RESID 96 (K): H 8.159 8.159 8.395 -0.236 RESID 97 (L): N 121.703 121.703 117.505 4.198 RESID 97 (L): HA 4.216 4.216 4.196 0.020 RESID 97 (L): C 177.892 177.892 178.286 -0.394 RESID 97 (L): CA 56.024 56.024 57.115 -1.091 RESID 97 (L): CB 41.755 41.755 41.221 0.534 RESID 97 (L): H 8.097 8.097 7.947 0.150 RESID 98 (A): N 123.261 123.261 121.980 1.281 RESID 98 (A): HA 4.158 4.158 4.159 -0.001 RESID 98 (A): C 178.590 178.590 178.529 0.061 RESID 98 (A): CA 53.201 53.201 54.166 -0.965 RESID 98 (A): CB 18.643 18.643 18.163 0.480 RESID 98 (A): H 7.998 7.998 8.304 -0.306 RESID 99 (A): N 121.686 121.686 121.809 -0.123 RESID 99 (A): HA 4.173 4.173 4.496 -0.323 RESID 99 (A): C 178.303 178.303 176.100 2.203 RESID 99 (A): CA 53.182 53.182 51.156 2.026 RESID 99 (A): CB 18.638 18.638 17.943 0.695 RESID 99 (A): H 8.009 8.009 7.537 0.472 RESID 100 (A): N 121.570 121.570 122.637 -1.067 RESID 100 (A): HA 4.218 4.218 4.579 -0.361 RESID 100 (A): C 178.276 178.276 176.484 1.792 RESID 100 (A): CA 52.889 52.889 51.454 1.435 RESID 100 (A): CB 18.756 18.756 20.136 -1.380 RESID 100 (A): H 7.950 7.950 7.367 0.583 RESID 101 (L): N 120.160 120.160 122.720 -2.560 RESID 101 (L): HA 4.223 4.223 4.578 -0.355 RESID 101 (L): C 177.673 177.673 176.339 1.334 RESID 101 (L): CA 55.529 55.529 54.907 0.622 RESID 101 (L): CB 42.213 42.213 43.245 -1.032 RESID 101 (L): H 7.931 7.931 8.449 -0.518 N HA C CA CB H RESID 3 (F): 1.803 -0.181 -0.718 -0.702 0.999 0.053 RESID 4 (N): -0.491 -0.212 1.164 0.573 -2.717 -0.051 RESID 5 (L): 5.106 -0.350 2.153 2.955 -2.614 -0.031 RESID 6 (A): -0.033 -0.381 1.409 1.305 -1.777 -0.240 RESID 7 (S): -1.713 -0.137 0.586 0.198 -0.453 -0.187 RESID 8 (L): 7.279 -0.699 0.553 1.034 1.517 -0.490 RESID 9 (N): -1.054 -0.224 0.500 -0.438 0.333 0.249 RESID 10 (E): 0.347 -1.132 0.352 1.692 -0.407 0.075 RESID 11 (E): -0.407 -0.446 2.426 1.499 -0.244 -0.419 RESID 12 (M): 2.153 -0.175 0.255 1.742 -0.539 -0.035 RESID 13 (F): -0.809 -0.002 1.157 -2.562 -1.492 0.023 RESID 14 (N): -2.437 -0.167 -0.485 -0.987 -1.818 -0.801 RESID 15 (V): 4.028 0.051 1.506 -1.083 -0.268 -0.770 RESID 16 (A): 5.079 -0.013 0.754 0.635 -0.823 0.225 RESID 17 (A): -3.027 -0.301 0.344 -0.128 -1.078 -0.961 RESID 18 (L): 0.235 -0.149 0.798 0.118 -1.491 -0.422 RESID 19 (T): -3.765 -0.208 1.318 1.354 -0.994 0.174 RESID 20 (K): 4.244 0.711 0.298 -1.762 1.116 -0.555 RESID 21 (R): 4.627 -0.258 0.564 1.237 0.366 0.436 RESID 22 (A): -3.750 -0.022 0.886 0.398 0.810 0.791 RESID 23 (D): -2.577 0.054 0.349 0.036 0.680 -1.555 RESID 24 (A): 1.966 0.129 -0.767 0.014 -0.670 0.165 RESID 25 (K): -1.181 -0.156 -1.463 1.426 0.394 0.487 RESID 26 (K): -1.213 -0.250 0.879 1.018 -0.051 -0.123 RESID 27 (L): -0.769 0.010 -0.392 1.169 -1.792 -0.437 RESID 28 (A): -0.493 -0.626 0.308 1.511 -2.054 -0.116 RESID 29 (K): -2.306 -0.154 3.122 1.201 0.321 0.396 RESID 30 (Q): 3.646 -0.256 1.468 1.961 -0.371 0.318 RESID 31 (L): -2.948 -0.482 1.415 1.105 -1.206 0.859 RESID 32 (M): -0.371 -0.371 0.739 -0.411 -1.131 0.480 RESID 33 (G): -4.713 ----- -0.625 0.245 ----- -0.665 RESID 34 (N): -1.832 -0.095 -1.049 0.007 -1.064 -0.437 RESID 35 (D): -0.500 -0.076 0.192 0.192 -0.999 -0.129 RESID 36 (K): -1.378 0.034 1.574 -0.755 -0.408 -0.082 RESID 37 (L): 3.949 -0.340 -0.384 -0.344 0.160 -0.577 RESID 38 (A): -0.931 -0.602 -2.761 -0.076 -1.192 -0.123 RESID 39 (D): -4.995 -0.507 0.461 -0.305 0.164 -0.369 RESID 40 (A): -1.485 -0.318 0.729 0.747 -1.607 -0.832 RESID 41 (A): 1.347 -0.859 -0.560 0.416 -1.800 -0.202 RESID 42 (Y): -1.859 -0.206 1.613 -2.495 -2.422 -0.682 RESID 43 (I): -0.417 0.488 0.924 1.564 1.891 0.337 RESID 44 (W): 1.836 -0.137 3.447 1.879 1.021 0.945 RESID 45 (W): 4.016 0.376 -0.458 -1.261 -0.009 2.051 RESID 46 (Q): 2.010 0.446 2.738 1.425 -0.793 0.467 RESID 47 (H): 1.827 0.094 -0.219 -5.670 -0.698 1.017 RESID 48 (N): 0.326 -0.275 -1.898 0.978 -0.232 0.264 RESID 49 (R): -1.478 -0.102 0.224 0.668 -1.125 -0.230 RESID 50 (V): 2.033 0.106 2.199 1.565 -2.355 0.928 RESID 51 (T): 4.568 0.100 0.474 1.385 0.768 0.286 RESID 52 (L): -6.512 -0.108 0.665 0.478 -1.208 -0.172 RESID 53 (D): 0.064 0.360 0.991 -0.217 -0.233 0.376 RESID 54 (Q): 0.789 ----- 1.708 0.371 0.108 0.133 RESID 55 (I): 1.192 ----- -0.576 -2.266 -2.558 0.254 RESID 56 (D): 3.088 1.190 -0.658 1.397 2.051 0.481 RESID 57 (T): -0.426 0.142 0.463 2.730 -0.496 0.632 RESID 58 (F): 1.489 0.338 0.528 -1.258 -0.650 0.088 RESID 59 (L): 0.931 0.054 1.232 -0.046 -2.111 0.008 RESID 60 (K): 1.236 -0.227 0.312 0.527 0.201 0.903 RESID 61 (L): 4.252 0.114 -0.041 -0.835 0.597 0.206 RESID 62 (A): -1.152 -0.311 0.409 1.252 0.260 0.123 RESID 63 (S): -2.875 -1.223 -4.188 1.891 -2.403 0.172 RESID 67 (Q): 4.741 -0.012 -0.007 0.265 -0.493 -0.093 RESID 68 (G): 0.611 ----- 0.490 0.179 ----- 0.279 RESID 69 (A): -1.067 -0.002 0.997 0.389 -0.765 -0.031 RESID 70 (K): -2.677 -0.093 -0.604 0.288 ----- -0.730 RESID 71 (Y): -1.287 0.847 -0.525 -3.517 2.481 -0.634 RESID 72 (N): 4.282 0.343 -1.246 1.825 0.551 -0.035 RESID 73 (Q): -1.484 0.123 1.044 1.084 1.018 1.795 RESID 74 (I): 2.932 0.433 0.012 0.577 0.665 0.490 RESID 75 (Y): -1.565 -0.456 0.116 2.209 -0.388 -0.954 RESID 76 (N): -2.981 0.017 1.475 -0.294 ----- 0.818 RESID 77 (S): 1.263 0.167 0.180 0.935 ----- 0.746 RESID 78 (Y): 2.311 -0.170 -0.221 -1.275 -1.600 0.152 RESID 79 (M): 0.434 -0.339 -0.080 1.310 0.182 0.626 RESID 80 (M): 0.690 -0.031 1.991 1.008 0.101 -0.412 RESID 81 (H): 3.317 -0.128 -0.652 0.872 -0.505 0.565 RESID 82 (L): -0.199 -0.314 0.448 0.019 0.892 0.167 RESID 83 (G): -0.889 ----- 0.014 -0.034 ----- -0.038 RESID 84 (L): 4.399 -0.371 0.494 1.837 1.447 0.047 RESID 85 (T): -3.880 -0.081 -0.246 -0.585 -0.292 0.388 RESID 86 (G): 0.745 ----- -1.493 0.299 ----- -0.442 RESID 87 (Y): -0.965 0.255 -1.332 -2.133 0.178 -0.049 RESID 88 (E): 7.924 -0.157 -0.053 -0.770 -0.413 -0.405 RESID 89 (P): ----- -0.308 0.980 0.061 -0.140 ----- RESID 90 (N): 1.156 -0.143 0.923 1.189 -1.016 0.310 RESID 91 (S): -0.228 -0.075 0.457 0.808 0.930 -0.248 RESID 92 (S): -2.875 -0.048 0.426 -0.717 -0.151 0.278 RESID 93 (S): -5.385 -0.239 1.741 0.515 0.495 -0.321 RESID 94 (V): -0.315 -0.260 1.376 0.706 -0.673 0.361 RESID 95 (D): -2.182 -0.217 0.833 0.618 0.069 -0.388 RESID 96 (K): 2.377 -0.009 -0.499 -1.206 -0.064 -0.236 RESID 97 (L): 4.198 0.020 -0.394 -1.091 0.534 0.150 RESID 98 (A): 1.281 -0.001 0.061 -0.965 0.480 -0.306 RESID 99 (A): -0.123 -0.323 2.203 2.026 0.695 0.472 RESID 100 (A): -1.067 -0.361 1.792 1.435 -1.380 0.583 RESID 101 (L): -2.560 -0.355 1.334 0.622 -1.032 -0.518 DATA CS_STAT_INFO N RMS: 2.784 ppm Count: 96 Average Difference: -0.282 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 99 Average Difference: 0.094 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.227 ppm Count: 97 Average Difference: -0.432 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 1.359 ppm Count: 97 Average Difference: -0.297 +/- 1.333 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 90 Average Difference: 0.346 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 96 Average Difference: -0.053 +/- 0.556 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.138 118.138 117.477 0.661 RESID 2 (N): HA 4.638 4.638 4.393 0.245 RESID 2 (N): C 174.541 174.541 174.444 0.097 RESID 2 (N): CA 53.194 53.194 53.570 -0.376 RESID 2 (N): CB 39.191 39.191 37.063 2.128 RESID 2 (N): H 8.331 8.331 8.246 0.085 RESID 3 (F): N 121.233 121.233 119.824 1.409 RESID 3 (F): HA 4.418 4.418 4.548 -0.130 RESID 3 (F): C 174.939 174.939 175.925 -0.986 RESID 3 (F): CA 57.817 57.817 56.731 1.086 RESID 3 (F): CB 39.377 39.377 40.257 -0.880 RESID 3 (F): H 8.358 8.358 7.684 0.674 RESID 4 (N): N 121.091 121.091 119.827 1.264 RESID 4 (N): HA 4.614 4.614 5.128 -0.514 RESID 4 (N): C 175.107 175.107 174.647 0.460 RESID 4 (N): CA 52.869 52.869 52.998 -0.129 RESID 4 (N): CB 38.853 38.853 39.797 -0.944 RESID 4 (N): H 8.333 8.333 8.700 -0.367 RESID 5 (L): N 123.882 123.882 122.547 1.335 RESID 5 (L): HA 4.597 4.597 4.726 -0.129 RESID 5 (L): C 177.372 177.372 177.322 0.050 RESID 5 (L): CA 56.030 56.030 55.524 0.506 RESID 5 (L): CB 41.775 41.775 41.734 0.041 RESID 5 (L): H 8.259 8.259 8.525 -0.266 RESID 6 (A): N 122.630 122.630 121.197 1.433 RESID 6 (A): HA 4.213 4.213 4.021 0.192 RESID 6 (A): C 178.088 178.088 176.648 1.440 RESID 6 (A): CA 53.201 53.201 52.701 0.500 RESID 6 (A): CB 18.533 18.533 17.600 0.933 RESID 6 (A): H 8.132 8.132 8.250 -0.118 RESID 7 (S): N 113.309 113.309 112.187 1.122 RESID 7 (S): HA 4.333 4.333 4.547 -0.214 RESID 7 (S): C 174.347 174.347 172.824 1.523 RESID 7 (S): CA 58.244 58.244 57.387 0.857 RESID 7 (S): CB 63.655 63.655 63.928 -0.273 RESID 7 (S): H 7.866 7.866 7.968 -0.102 RESID 8 (L): N 123.236 123.236 118.757 4.479 RESID 8 (L): HA 4.156 4.156 4.844 -0.688 RESID 8 (L): C 176.617 176.617 175.574 1.043 RESID 8 (L): CA 55.368 55.368 54.454 0.914 RESID 8 (L): CB 42.800 42.800 43.218 -0.418 RESID 8 (L): H 7.786 7.786 8.201 -0.415 RESID 9 (N): N 120.087 120.087 119.527 0.560 RESID 9 (N): HA 4.502 4.502 4.932 -0.430 RESID 9 (N): C 175.557 175.557 174.420 1.137 RESID 9 (N): CA 52.922 52.922 53.321 -0.399 RESID 9 (N): CB 38.529 38.529 40.414 -1.885 RESID 9 (N): H 8.127 8.127 8.715 -0.588 RESID 10 (E): N 121.943 121.943 121.177 0.766 RESID 10 (E): HA 3.419 3.419 4.648 -1.229 RESID 10 (E): C 176.176 176.176 175.660 0.516 RESID 10 (E): CA 58.261 58.261 56.541 1.720 RESID 10 (E): CB 29.371 29.371 30.820 -1.449 RESID 10 (E): H 8.479 8.479 8.666 -0.187 RESID 11 (E): N 117.932 117.932 119.556 -1.624 RESID 11 (E): HA 3.893 3.893 4.346 -0.453 RESID 11 (E): C 178.292 178.292 175.462 2.830 RESID 11 (E): CA 57.418 57.418 56.347 1.071 RESID 11 (E): CB 28.967 28.967 29.382 -0.415 RESID 11 (E): H 7.876 7.876 8.368 -0.492 RESID 12 (M): N 118.969 118.969 116.575 2.394 RESID 12 (M): HA 3.810 3.810 3.988 -0.178 RESID 12 (M): C 175.419 175.419 175.755 -0.336 RESID 12 (M): CA 57.481 57.481 55.987 1.494 RESID 12 (M): CB 32.160 32.160 31.874 0.286 RESID 12 (M): H 7.524 7.524 7.431 0.093 RESID 13 (F): N 113.294 113.294 112.286 1.008 RESID 13 (F): HA 4.463 4.463 4.563 -0.100 RESID 13 (F): C 176.009 176.009 174.598 1.411 RESID 13 (F): CA 54.932 54.932 57.408 -2.476 RESID 13 (F): CB 37.856 37.856 39.196 -1.340 RESID 13 (F): H 6.975 6.975 6.792 0.183 RESID 14 (N): N 116.706 116.706 117.721 -1.015 RESID 14 (N): HA 4.778 4.778 4.807 -0.029 RESID 14 (N): C 176.202 176.202 175.746 0.456 RESID 14 (N): CA 52.333 52.333 53.437 -1.104 RESID 14 (N): CB 36.421 36.421 37.497 -1.076 RESID 14 (N): H 7.211 7.211 7.873 -0.662 RESID 15 (V): N 121.352 121.352 117.163 4.189 RESID 15 (V): HA 3.642 3.642 3.523 0.119 RESID 15 (V): C 177.523 177.523 176.746 0.777 RESID 15 (V): CA 63.407 63.407 64.831 -1.424 RESID 15 (V): CB 31.120 31.120 30.838 0.282 RESID 15 (V): H 7.971 7.971 8.905 -0.934 RESID 16 (A): N 124.345 124.345 118.616 5.729 RESID 16 (A): HA 4.170 4.170 4.218 -0.048 RESID 16 (A): C 178.288 178.288 177.124 1.164 RESID 16 (A): CA 54.170 54.170 53.343 0.827 RESID 16 (A): CB 17.945 17.945 18.744 -0.799 RESID 16 (A): H 8.414 8.414 8.191 0.223 RESID 17 (A): N 116.960 116.960 120.119 -3.159 RESID 17 (A): HA 4.309 4.309 4.610 -0.301 RESID 17 (A): C 177.660 177.660 177.039 0.621 RESID 17 (A): CA 51.666 51.666 51.748 -0.082 RESID 17 (A): CB 19.331 19.331 20.360 -1.029 RESID 17 (A): H 7.099 7.099 7.647 -0.548 RESID 18 (L): N 119.640 119.640 119.786 -0.146 RESID 18 (L): HA 4.479 4.479 4.707 -0.228 RESID 18 (L): C 176.424 176.424 175.734 0.690 RESID 18 (L): CA 54.960 54.960 54.933 0.027 RESID 18 (L): CB 42.000 42.000 43.305 -1.305 RESID 18 (L): H 7.256 7.256 7.535 -0.279 RESID 19 (T): N 110.240 110.240 115.536 -5.296 RESID 19 (T): HA 4.389 4.389 4.600 -0.211 RESID 19 (T): C 174.905 174.905 174.026 0.879 RESID 19 (T): CA 61.970 61.970 61.694 0.276 RESID 19 (T): CB 70.500 70.500 70.040 0.461 RESID 19 (T): H 8.319 8.319 8.339 -0.020 RESID 20 (K): N 121.645 121.645 124.621 -2.976 RESID 20 (K): HA 4.724 4.724 4.378 0.346 RESID 20 (K): C 177.100 177.100 175.514 1.586 RESID 20 (K): CA 54.890 54.890 56.118 -1.228 RESID 20 (K): CB 33.700 33.700 33.955 -0.255 RESID 20 (K): H 7.854 7.854 8.183 -0.329 RESID 21 (R): N 126.200 126.200 120.406 5.794 RESID 21 (R): HA 3.831 3.831 4.092 -0.261 RESID 21 (R): C 178.431 178.431 178.228 0.203 RESID 21 (R): CA 60.280 60.280 58.299 1.981 RESID 21 (R): CB 30.600 30.600 30.413 0.187 RESID 21 (R): H 9.171 9.171 8.487 0.684 RESID 22 (A): N 118.555 118.555 122.551 -3.996 RESID 22 (A): HA 4.053 4.053 4.186 -0.133 RESID 22 (A): C 180.573 180.573 178.811 1.762 RESID 22 (A): CA 55.480 55.480 54.680 0.800 RESID 22 (A): CB 18.700 18.700 18.047 0.653 RESID 22 (A): H 8.982 8.982 8.300 0.682 RESID 23 (D): N 116.363 116.363 119.673 -3.310 RESID 23 (D): HA 4.455 4.455 4.440 0.015 RESID 23 (D): C 178.418 178.418 178.200 0.218 RESID 23 (D): CA 56.697 56.697 57.006 -0.309 RESID 23 (D): CB 41.260 41.260 40.410 0.850 RESID 23 (D): H 6.880 6.880 8.725 -1.845 RESID 24 (A): N 124.072 124.072 120.516 3.556 RESID 24 (A): HA 4.307 4.307 4.310 -0.003 RESID 24 (A): C 178.301 178.301 179.149 -0.848 RESID 24 (A): CA 55.376 55.376 55.082 0.294 RESID 24 (A): CB 17.900 17.900 18.550 -0.650 RESID 24 (A): H 7.882 7.882 8.229 -0.347 RESID 25 (K): N 118.064 118.064 119.541 -1.477 RESID 25 (K): HA 3.748 3.748 3.888 -0.140 RESID 25 (K): C 177.149 177.149 178.429 -1.280 RESID 25 (K): CA 60.613 60.613 59.001 1.612 RESID 25 (K): CB 32.433 32.433 31.934 0.499 RESID 25 (K): H 8.799 8.799 7.528 1.271 RESID 26 (K): N 116.995 116.995 119.913 -2.918 RESID 26 (K): HA 3.919 3.919 4.058 -0.139 RESID 26 (K): C 179.262 179.262 178.764 0.498 RESID 26 (K): CA 59.980 59.980 59.686 0.294 RESID 26 (K): CB 32.370 32.370 32.255 0.114 RESID 26 (K): H 7.507 7.507 8.043 -0.536 RESID 27 (L): N 118.319 118.319 118.655 -0.336 RESID 27 (L): HA 4.387 4.387 4.061 0.326 RESID 27 (L): C 178.187 178.187 179.309 -1.122 RESID 27 (L): CA 57.928 57.928 58.057 -0.129 RESID 27 (L): CB 40.941 40.941 42.136 -1.195 RESID 27 (L): H 7.359 7.359 7.620 -0.261 RESID 28 (A): N 121.257 121.257 120.634 0.623 RESID 28 (A): HA 3.677 3.677 4.389 -0.712 RESID 28 (A): C 179.000 179.000 179.047 -0.047 RESID 28 (A): CA 56.364 56.364 54.781 1.583 RESID 28 (A): CB 16.138 16.138 17.954 -1.816 RESID 28 (A): H 8.571 8.571 7.623 0.948 RESID 29 (K): N 114.495 114.495 120.473 -5.978 RESID 29 (K): HA 3.834 3.834 3.948 -0.114 RESID 29 (K): C 180.597 180.597 179.287 1.310 RESID 29 (K): CA 60.073 60.073 59.326 0.747 RESID 29 (K): CB 32.334 32.334 32.168 0.166 RESID 29 (K): H 8.312 8.312 8.069 0.243 RESID 30 (Q): N 119.983 119.983 117.338 2.645 RESID 30 (Q): HA 4.120 4.120 4.125 -0.005 RESID 30 (Q): C 179.114 179.114 178.387 0.727 RESID 30 (Q): CA 59.063 59.063 58.624 0.439 RESID 30 (Q): CB 29.010 29.010 27.993 1.017 RESID 30 (Q): H 7.793 7.793 7.864 -0.071 RESID 31 (L): N 117.633 117.633 118.351 -0.718 RESID 31 (L): HA 3.927 3.927 4.308 -0.381 RESID 31 (L): C 178.747 178.747 178.160 0.587 RESID 31 (L): CA 57.608 57.608 56.684 0.924 RESID 31 (L): CB 41.099 41.099 42.497 -1.398 RESID 31 (L): H 8.348 8.348 7.351 0.997 RESID 32 (M): N 115.087 115.087 114.859 0.228 RESID 32 (M): HA 4.291 4.291 4.607 -0.316 RESID 32 (M): C 178.337 178.337 177.242 1.095 RESID 32 (M): CA 56.190 56.190 56.299 -0.109 RESID 32 (M): CB 33.237 33.237 33.235 0.002 RESID 32 (M): H 8.083 8.083 8.085 -0.002 RESID 33 (G): N 102.979 102.979 108.044 -5.065 RESID 33 (G): C 173.716 173.716 173.868 -0.152 RESID 33 (G): CA 45.341 45.341 45.088 0.253 RESID 33 (G): H 7.514 7.514 7.920 -0.406 RESID 34 (N): N 117.931 117.931 120.536 -2.605 RESID 34 (N): HA 4.911 4.911 5.064 -0.153 RESID 34 (N): C 173.721 173.721 174.894 -1.173 RESID 34 (N): CA 52.465 52.465 52.330 0.135 RESID 34 (N): CB 39.303 39.303 40.846 -1.543 RESID 34 (N): H 7.176 7.176 7.815 -0.639 RESID 35 (D): N 125.367 125.367 125.840 -0.473 RESID 35 (D): HA 4.396 4.396 4.408 -0.012 RESID 35 (D): C 177.810 177.810 177.430 0.380 RESID 35 (D): CA 57.193 57.193 56.612 0.581 RESID 35 (D): CB 40.007 40.007 40.976 -0.969 RESID 35 (D): H 8.857 8.857 8.949 -0.092 RESID 36 (K): N 119.269 119.269 121.118 -1.849 RESID 36 (K): HA 4.146 4.146 4.195 -0.049 RESID 36 (K): C 179.704 179.704 177.893 1.811 RESID 36 (K): CA 58.391 58.391 58.792 -0.401 RESID 36 (K): CB 31.904 31.904 31.901 0.003 RESID 36 (K): H 7.972 7.972 8.132 -0.160 RESID 37 (L): N 122.961 122.961 118.645 4.316 RESID 37 (L): HA 3.938 3.938 4.307 -0.369 RESID 37 (L): C 177.699 177.699 178.044 -0.345 RESID 37 (L): CA 56.863 56.863 57.149 -0.286 RESID 37 (L): CB 42.072 42.072 41.952 0.120 RESID 37 (L): H 7.370 7.370 7.918 -0.548 RESID 38 (A): N 120.603 120.603 121.549 -0.946 RESID 38 (A): HA 3.270 3.270 3.829 -0.559 RESID 38 (A): C 176.450 176.450 179.282 -2.832 RESID 38 (A): CA 55.268 55.268 55.314 -0.046 RESID 38 (A): CB 16.619 16.619 17.866 -1.247 RESID 38 (A): H 7.918 7.918 8.036 -0.118 RESID 39 (D): N 113.981 113.981 119.250 -5.269 RESID 39 (D): HA 4.082 4.082 4.567 -0.485 RESID 39 (D): C 178.258 178.258 177.941 0.317 RESID 39 (D): CA 57.308 57.308 57.448 -0.140 RESID 39 (D): CB 40.859 40.859 40.707 0.152 RESID 39 (D): H 7.594 7.594 8.018 -0.423 RESID 40 (A): N 119.475 119.475 120.279 -0.804 RESID 40 (A): HA 3.831 3.831 4.289 -0.458 RESID 40 (A): C 179.459 179.459 178.864 0.595 RESID 40 (A): CA 54.590 54.590 53.868 0.722 RESID 40 (A): CB 17.241 17.241 18.607 -1.366 RESID 40 (A): H 6.934 6.934 7.748 -0.814 RESID 41 (A): N 124.918 124.918 123.577 1.341 RESID 41 (A): HA 1.920 1.920 2.622 -0.702 RESID 41 (A): C 177.309 177.309 177.877 -0.568 RESID 41 (A): CA 54.473 54.473 53.985 0.488 RESID 41 (A): CB 16.412 16.412 18.132 -1.720 RESID 41 (A): H 7.384 7.384 7.517 -0.133 RESID 42 (Y): N 115.340 115.340 117.271 -1.931 RESID 42 (Y): HA 4.164 4.164 4.385 -0.221 RESID 42 (Y): C 179.228 179.228 177.598 1.630 RESID 42 (Y): CA 58.300 58.300 60.743 -2.443 RESID 42 (Y): CB 35.365 35.365 37.959 -2.594 RESID 42 (Y): H 7.639 7.639 8.406 -0.767 RESID 43 (I): N 117.754 117.754 119.028 -1.274 RESID 43 (I): HA 3.839 3.839 3.441 0.398 RESID 43 (I): C 178.090 178.090 177.230 0.860 RESID 43 (I): CA 64.721 64.721 61.076 3.645 RESID 43 (I): CB 39.511 39.511 36.951 2.560 RESID 43 (I): H 7.321 7.321 7.033 0.288 RESID 44 (W): N 124.439 124.439 123.096 1.343 RESID 44 (W): HA 4.049 4.049 4.213 -0.164 RESID 44 (W): C 181.073 181.073 178.118 2.955 RESID 44 (W): CA 63.008 63.008 61.184 1.824 RESID 44 (W): CB 30.286 30.286 29.205 1.081 RESID 44 (W): H 8.016 8.016 6.910 1.106 RESID 45 (W): N 121.640 121.640 118.174 3.466 RESID 45 (W): HA 4.537 4.537 4.567 -0.030 RESID 45 (W): C 178.515 178.515 179.268 -0.753 RESID 45 (W): CA 58.862 58.862 59.510 -0.648 RESID 45 (W): CB 28.572 28.572 28.488 0.084 RESID 45 (W): H 10.044 10.044 8.054 1.990 RESID 46 (Q): N 120.394 120.394 118.554 1.840 RESID 46 (Q): HA 4.276 4.276 3.995 0.281 RESID 46 (Q): C 180.992 180.992 178.283 2.709 RESID 46 (Q): CA 59.809 59.809 58.860 0.949 RESID 46 (Q): CB 26.732 26.732 28.127 -1.395 RESID 46 (Q): H 8.652 8.652 8.264 0.388 RESID 47 (H): N 118.999 118.999 119.009 -0.010 RESID 47 (H): HA 4.304 4.304 4.281 0.023 RESID 47 (H): C 175.745 175.745 175.597 0.148 RESID 47 (H): CA 53.405 53.405 57.755 -4.350 RESID 47 (H): CB 28.839 28.839 29.680 -0.841 RESID 47 (H): H 8.640 8.640 7.791 0.849 RESID 48 (N): N 115.577 115.577 114.880 0.697 RESID 48 (N): HA 4.387 4.387 4.689 -0.302 RESID 48 (N): C 172.379 172.379 174.001 -1.622 RESID 48 (N): CA 53.783 53.783 52.138 1.645 RESID 48 (N): CB 38.582 38.582 38.221 0.361 RESID 48 (N): H 7.851 7.851 7.638 0.213 RESID 49 (R): N 114.746 114.746 118.821 -4.075 RESID 49 (R): HA 3.837 3.837 3.956 -0.119 RESID 49 (R): C 175.105 175.105 175.367 -0.262 RESID 49 (R): CA 57.252 57.252 57.042 0.210 RESID 49 (R): CB 26.100 26.100 28.240 -2.140 RESID 49 (R): H 7.790 7.790 7.848 -0.058 RESID 50 (V): N 120.612 120.612 118.687 1.925 RESID 50 (V): HA 4.169 4.169 4.053 0.116 RESID 50 (V): C 178.261 178.261 175.115 3.146 RESID 50 (V): CA 63.272 63.272 62.624 0.648 RESID 50 (V): CB 31.060 31.060 33.374 -2.314 RESID 50 (V): H 8.556 8.556 7.677 0.879 RESID 51 (T): N 122.788 122.788 119.161 3.627 RESID 51 (T): HA 4.761 4.761 4.576 0.185 RESID 51 (T): C 176.097 176.097 175.776 0.321 RESID 51 (T): CA 60.823 60.823 60.164 0.659 RESID 51 (T): CB 71.497 71.497 70.885 0.612 RESID 51 (T): H 8.706 8.706 8.395 0.311 RESID 52 (L): N 120.755 120.755 128.276 -7.521 RESID 52 (L): HA 3.996 3.996 3.993 0.003 RESID 52 (L): C 179.154 179.154 178.660 0.494 RESID 52 (L): CA 58.472 58.472 58.067 0.405 RESID 52 (L): CB 40.238 40.238 41.452 -1.214 RESID 52 (L): H 8.990 8.990 8.923 0.067 RESID 53 (D): N 117.391 117.391 117.370 0.021 RESID 53 (D): HA 4.547 4.547 4.266 0.281 RESID 53 (D): C 178.795 178.795 178.600 0.195 RESID 53 (D): CA 57.267 57.267 57.309 -0.042 RESID 53 (D): CB 40.462 40.462 40.753 -0.291 RESID 53 (D): H 8.204 8.204 8.006 0.198 RESID 54 (Q): N 119.886 119.886 119.759 0.127 RESID 54 (Q): C 179.913 179.913 178.084 1.829 RESID 54 (Q): CA 59.022 59.022 58.498 0.524 RESID 54 (Q): CB 29.100 29.100 29.062 0.038 RESID 54 (Q): H 7.761 7.761 7.672 0.089 RESID 55 (I): N 121.501 121.501 120.294 1.207 RESID 55 (I): C 177.425 177.425 177.935 -0.510 RESID 55 (I): CA 61.603 61.603 63.688 -2.085 RESID 55 (I): CB 33.900 33.900 36.375 -2.475 RESID 55 (I): H 7.864 7.864 7.592 0.272 RESID 56 (D): N 122.017 122.017 119.635 2.382 RESID 56 (D): HA 4.337 4.337 3.275 1.062 RESID 56 (D): C 177.692 177.692 178.077 -0.385 RESID 56 (D): CA 58.337 58.337 57.415 0.922 RESID 56 (D): CB 42.299 42.299 40.248 2.051 RESID 56 (D): H 8.840 8.840 8.514 0.326 RESID 57 (T): N 114.652 114.652 114.909 -0.257 RESID 57 (T): HA 4.239 4.239 3.945 0.294 RESID 57 (T): C 176.138 176.138 176.387 -0.249 RESID 57 (T): CA 67.433 67.433 65.417 2.016 RESID 57 (T): CB 68.636 68.636 68.557 0.079 RESID 57 (T): H 8.148 8.148 7.599 0.549 RESID 58 (F): N 124.453 124.453 122.762 1.691 RESID 58 (F): HA 4.598 4.598 4.309 0.289 RESID 58 (F): C 176.122 176.122 176.115 0.007 RESID 58 (F): CA 59.150 59.150 60.614 -1.464 RESID 58 (F): CB 38.571 38.571 39.026 -0.455 RESID 58 (F): H 7.650 7.650 7.148 0.502 RESID 59 (L): N 120.652 120.652 120.372 0.280 RESID 59 (L): HA 3.423 3.423 3.314 0.109 RESID 59 (L): C 179.603 179.603 178.679 0.924 RESID 59 (L): CA 57.710 57.710 58.344 -0.635 RESID 59 (L): CB 39.800 39.800 41.838 -2.038 RESID 59 (L): H 8.543 8.543 8.660 -0.117 RESID 60 (K): N 119.870 119.870 118.557 1.313 RESID 60 (K): HA 3.563 3.563 3.751 -0.188 RESID 60 (K): C 178.258 178.258 178.166 0.092 RESID 60 (K): CA 59.797 59.797 59.190 0.607 RESID 60 (K): CB 32.464 32.464 32.210 0.254 RESID 60 (K): H 8.105 8.105 7.843 0.262 RESID 61 (L): N 120.600 120.600 115.858 4.742 RESID 61 (L): HA 4.117 4.117 3.999 0.118 RESID 61 (L): C 178.029 178.029 177.132 0.897 RESID 61 (L): CA 56.880 56.880 56.860 0.020 RESID 61 (L): CB 42.059 42.059 41.284 0.775 RESID 61 (L): H 7.496 7.496 7.244 0.252 RESID 62 (A): N 118.900 118.900 121.338 -2.438 RESID 62 (A): HA 3.901 3.901 4.164 -0.263 RESID 62 (A): C 178.505 178.505 178.290 0.215 RESID 62 (A): CA 54.603 54.603 52.801 1.802 RESID 62 (A): CB 19.400 19.400 19.052 0.348 RESID 62 (A): H 7.827 7.827 7.466 0.361 RESID 63 (S): N 111.351 111.351 113.965 -2.614 RESID 63 (S): HA 3.390 3.390 4.406 -1.016 RESID 63 (S): C 170.257 170.257 174.087 -3.830 RESID 63 (S): CA 59.687 59.687 58.210 1.477 RESID 63 (S): CB 62.300 62.300 63.917 -1.617 RESID 63 (S): H 7.839 7.839 7.719 0.120 RESID 67 (Q): N 122.300 122.300 122.400 -0.100 RESID 67 (Q): HA 4.009 4.009 3.972 0.037 RESID 67 (Q): C 176.000 176.000 175.815 0.185 RESID 67 (Q): CA 56.950 56.950 57.121 -0.171 RESID 67 (Q): CB 26.500 26.500 28.413 -1.913 RESID 67 (Q): H 8.201 8.201 8.726 -0.525 RESID 68 (G): N 105.200 105.200 106.217 -1.017 RESID 68 (G): C 174.914 174.914 174.964 -0.050 RESID 68 (G): CA 45.622 45.622 45.172 0.450 RESID 68 (G): H 8.512 8.512 7.583 0.929 RESID 69 (A): N 125.585 125.585 127.312 -1.727 RESID 69 (A): HA 4.020 4.020 4.148 -0.128 RESID 69 (A): C 180.176 180.176 179.623 0.553 RESID 69 (A): CA 55.000 55.000 54.395 0.605 RESID 69 (A): CB 18.200 18.200 19.124 -0.924 RESID 69 (A): H 8.046 8.046 8.529 -0.483 RESID 70 (K): N 116.500 116.500 119.226 -2.726 RESID 70 (K): HA 3.923 3.923 4.091 -0.168 RESID 70 (K): C 176.800 176.800 178.075 -1.275 RESID 70 (K): CA 58.530 58.530 58.521 0.009 RESID 70 (K): H 7.928 7.928 8.567 -0.639 RESID 71 (Y): N 116.400 116.400 119.117 -2.717 RESID 71 (Y): HA 5.173 5.173 4.307 0.866 RESID 71 (Y): C 175.800 175.800 176.521 -0.721 RESID 71 (Y): CA 55.810 55.810 59.959 -4.149 RESID 71 (Y): CB 40.500 40.500 38.110 2.390 RESID 71 (Y): H 7.465 7.465 8.011 -0.546 RESID 72 (N): N 120.200 120.200 115.770 4.430 RESID 72 (N): HA 4.421 4.421 4.171 0.250 RESID 72 (N): C 176.000 176.000 177.224 -1.224 RESID 72 (N): CA 56.600 56.600 54.318 2.282 RESID 72 (N): CB 38.690 38.690 38.213 0.477 RESID 72 (N): H 7.675 7.675 7.523 0.152 RESID 73 (Q): N 119.800 119.800 119.377 0.423 RESID 73 (Q): HA 4.212 4.212 4.094 0.118 RESID 73 (Q): C 178.600 178.600 178.131 0.469 RESID 73 (Q): CA 59.610 59.610 58.474 1.136 RESID 73 (Q): CB 29.460 29.460 28.502 0.958 RESID 73 (Q): H 9.111 9.111 7.524 1.587 RESID 74 (I): N 119.200 119.200 115.561 3.639 RESID 74 (I): HA 4.409 4.409 3.973 0.436 RESID 74 (I): C 177.100 177.100 177.158 -0.058 RESID 74 (I): CA 63.410 63.410 63.167 0.242 RESID 74 (I): CB 37.700 37.700 37.153 0.547 RESID 74 (I): H 7.944 7.944 7.450 0.494 RESID 75 (Y): N 119.600 119.600 121.191 -1.591 RESID 75 (Y): HA 3.891 3.891 4.380 -0.489 RESID 75 (Y): C 176.800 176.800 176.712 0.088 RESID 75 (Y): CA 62.650 62.650 60.572 2.079 RESID 75 (Y): CB 38.950 38.950 39.189 -0.239 RESID 75 (Y): H 6.718 6.718 7.665 -0.947 RESID 76 (N): N 115.900 115.900 119.287 -3.387 RESID 76 (N): HA 4.385 4.385 4.337 0.048 RESID 76 (N): C 178.600 178.600 177.284 1.316 RESID 76 (N): CA 56.310 56.310 56.181 0.129 RESID 76 (N): H 8.901 8.901 8.068 0.833 RESID 77 (S): N 117.000 117.000 114.944 2.056 RESID 77 (S): HA 4.219 4.219 4.034 0.185 RESID 77 (S): C 176.800 176.800 176.127 0.673 RESID 77 (S): CA 62.600 62.600 60.975 1.625 RESID 77 (S): H 8.512 8.512 7.886 0.626 RESID 78 (Y): N 125.400 125.400 123.093 2.307 RESID 78 (Y): HA 4.379 4.379 4.503 -0.124 RESID 78 (Y): C 176.600 176.600 177.092 -0.492 RESID 78 (Y): CA 59.800 59.800 61.318 -1.518 RESID 78 (Y): CB 37.200 37.200 38.599 -1.399 RESID 78 (Y): H 8.299 8.299 8.165 0.134 RESID 79 (M): N 118.400 118.400 118.290 0.110 RESID 79 (M): HA 3.421 3.421 3.839 -0.418 RESID 79 (M): C 178.400 178.400 178.488 -0.088 RESID 79 (M): CA 60.400 60.400 59.582 0.818 RESID 79 (M): CB 32.750 32.750 32.690 0.061 RESID 79 (M): H 8.264 8.264 7.739 0.525 RESID 80 (M): N 117.172 117.172 117.118 0.054 RESID 80 (M): HA 4.136 4.136 4.107 0.029 RESID 80 (M): C 179.418 179.418 177.180 2.238 RESID 80 (M): CA 58.419 58.419 58.454 -0.035 RESID 80 (M): CB 32.400 32.400 32.641 -0.241 RESID 80 (M): H 7.907 7.907 8.216 -0.309 RESID 81 (H): N 121.510 121.510 117.994 3.516 RESID 81 (H): HA 4.123 4.123 4.239 -0.116 RESID 81 (H): C 177.339 177.339 177.723 -0.384 RESID 81 (H): CA 60.130 60.130 58.735 1.395 RESID 81 (H): CB 29.556 29.556 30.359 -0.803 RESID 81 (H): H 8.115 8.115 7.556 0.559 RESID 82 (L): N 117.015 117.015 117.242 -0.227 RESID 82 (L): HA 3.856 3.856 4.107 -0.251 RESID 82 (L): C 178.330 178.330 177.412 0.918 RESID 82 (L): CA 56.000 56.000 55.742 0.258 RESID 82 (L): CB 42.503 42.503 42.597 -0.094 RESID 82 (L): H 7.979 7.979 7.714 0.265 RESID 83 (G): N 106.661 106.661 107.225 -0.564 RESID 83 (G): C 174.964 174.964 175.030 -0.066 RESID 83 (G): CA 45.799 45.799 45.719 0.080 RESID 83 (G): H 7.755 7.755 7.717 0.038 RESID 84 (L): N 120.273 120.273 115.231 5.042 RESID 84 (L): HA 4.399 4.399 4.791 -0.392 RESID 84 (L): C 177.302 177.302 177.409 -0.107 RESID 84 (L): CA 55.048 55.048 53.577 1.471 RESID 84 (L): CB 42.662 42.662 41.892 0.770 RESID 84 (L): H 7.568 7.568 7.663 -0.095 RESID 85 (T): N 111.602 111.602 116.522 -4.920 RESID 85 (T): HA 4.291 4.291 4.496 -0.205 RESID 85 (T): C 175.115 175.115 175.613 -0.498 RESID 85 (T): CA 62.122 62.122 63.042 -0.920 RESID 85 (T): CB 69.882 69.882 69.505 0.377 RESID 85 (T): H 8.005 8.005 7.786 0.219 RESID 86 (G): N 110.816 110.816 112.293 -1.477 RESID 86 (G): C 173.491 173.491 173.920 -0.429 RESID 86 (G): CA 45.335 45.335 45.128 0.207 RESID 86 (G): H 8.246 8.246 8.702 -0.456 RESID 87 (Y): N 119.845 119.845 119.701 0.144 RESID 87 (Y): HA 4.505 4.505 4.656 -0.151 RESID 87 (Y): C 175.166 175.166 175.237 -0.071 RESID 87 (Y): CA 58.010 58.010 56.538 1.472 RESID 87 (Y): CB 39.058 39.058 38.887 0.171 RESID 87 (Y): H 7.935 7.935 8.271 -0.336 RESID 88 (E): N 125.299 125.299 119.854 5.445 RESID 88 (E): HA 4.517 4.517 4.200 0.317 RESID 88 (E): C 174.024 174.024 174.619 -0.595 RESID 88 (E): CA 53.851 53.851 56.148 -2.297 RESID 88 (E): CB 30.050 30.050 28.746 1.304 RESID 88 (E): H 8.205 8.205 8.303 -0.098 RESID 89 (P): HA 4.302 4.302 4.544 -0.242 RESID 89 (P): C 176.800 176.800 176.529 0.271 RESID 89 (P): CA 63.237 63.237 63.051 0.186 RESID 89 (P): CB 32.100 32.100 32.297 -0.197 RESID 90 (N): N 118.411 118.411 121.014 -2.603 RESID 90 (N): HA 4.658 4.658 4.813 -0.155 RESID 90 (N): C 175.462 175.462 175.452 0.010 RESID 90 (N): CA 53.497 53.497 53.508 -0.011 RESID 90 (N): CB 38.809 38.809 38.724 0.085 RESID 90 (N): H 8.649 8.649 8.611 0.038 RESID 91 (S): N 116.049 116.049 116.594 -0.545 RESID 91 (S): HA 4.396 4.396 4.461 -0.065 RESID 91 (S): C 174.844 174.844 175.030 -0.186 RESID 91 (S): CA 58.769 58.769 58.440 0.329 RESID 91 (S): CB 63.927 63.927 63.626 0.301 RESID 91 (S): H 8.255 8.255 8.552 -0.297 RESID 92 (S): N 117.736 117.736 117.996 -0.260 RESID 92 (S): HA 4.414 4.414 4.436 -0.022 RESID 92 (S): C 174.749 174.749 173.791 0.958 RESID 92 (S): CA 58.651 58.651 59.268 -0.617 RESID 92 (S): CB 63.952 63.952 63.351 0.601 RESID 92 (S): H 8.399 8.399 7.972 0.427 RESID 93 (S): N 117.731 117.731 119.851 -2.120 RESID 93 (S): HA 4.437 4.437 4.860 -0.423 RESID 93 (S): C 174.918 174.918 172.961 1.957 RESID 93 (S): CA 58.696 58.696 57.440 1.256 RESID 93 (S): CB 63.822 63.822 65.327 -1.505 RESID 93 (S): H 8.308 8.308 8.240 0.068 RESID 94 (V): N 121.028 121.028 119.516 1.512 RESID 94 (V): HA 4.020 4.020 4.541 -0.521 RESID 94 (V): C 176.301 176.301 174.859 1.442 RESID 94 (V): CA 63.176 63.176 61.534 1.642 RESID 94 (V): CB 32.797 32.797 33.468 -0.670 RESID 94 (V): H 8.026 8.026 8.233 -0.207 RESID 95 (D): N 122.997 122.997 123.582 -0.585 RESID 95 (D): HA 4.537 4.537 4.683 -0.146 RESID 95 (D): C 176.937 176.937 177.437 -0.500 RESID 95 (D): CA 54.806 54.806 55.053 -0.247 RESID 95 (D): CB 41.014 41.014 41.853 -0.839 RESID 95 (D): H 8.274 8.274 8.700 -0.426 RESID 96 (K): N 121.796 121.796 120.403 1.393 RESID 96 (K): HA 4.163 4.163 4.061 0.102 RESID 96 (K): C 177.534 177.534 178.610 -1.076 RESID 96 (K): CA 57.500 57.500 59.044 -1.544 RESID 96 (K): CB 32.171 32.171 32.345 -0.174 RESID 96 (K): H 8.159 8.159 8.383 -0.224 RESID 97 (L): N 121.703 121.703 117.173 4.530 RESID 97 (L): HA 4.216 4.216 4.116 0.100 RESID 97 (L): C 177.892 177.892 178.051 -0.159 RESID 97 (L): CA 56.024 56.024 56.802 -0.778 RESID 97 (L): CB 41.755 41.755 41.480 0.275 RESID 97 (L): H 8.097 8.097 7.809 0.288 RESID 98 (A): N 123.261 123.261 121.009 2.252 RESID 98 (A): HA 4.158 4.158 4.054 0.104 RESID 98 (A): C 178.590 178.590 178.779 -0.189 RESID 98 (A): CA 53.201 53.201 54.488 -1.287 RESID 98 (A): CB 18.643 18.643 18.681 -0.038 RESID 98 (A): H 7.998 7.998 7.823 0.175 RESID 99 (A): N 121.686 121.686 117.988 3.698 RESID 99 (A): HA 4.173 4.173 4.264 -0.091 RESID 99 (A): C 178.303 178.303 177.202 1.101 RESID 99 (A): CA 53.182 53.182 52.331 0.851 RESID 99 (A): CB 18.638 18.638 19.282 -0.644 RESID 99 (A): H 8.009 8.009 8.114 -0.105 RESID 100 (A): N 121.570 121.570 119.015 2.555 RESID 100 (A): HA 4.218 4.218 4.053 0.165 RESID 100 (A): C 178.276 178.276 176.597 1.679 RESID 100 (A): CA 52.889 52.889 52.618 0.271 RESID 100 (A): CB 18.756 18.756 17.101 1.655 RESID 100 (A): H 7.950 7.950 7.438 0.512 RESID 101 (L): N 120.160 120.160 122.149 -1.989 RESID 101 (L): HA 4.223 4.223 4.286 -0.063 RESID 101 (L): C 177.673 177.673 176.621 1.052 RESID 101 (L): CA 55.529 55.529 54.706 0.823 RESID 101 (L): CB 42.213 42.213 40.817 1.396 RESID 101 (L): H 7.931 7.931 7.831 0.100 N HA C CA CB H RESID 3 (F): 1.409 -0.130 -0.986 1.086 -0.880 0.674 RESID 4 (N): 1.264 -0.514 0.460 -0.129 -0.944 -0.367 RESID 5 (L): 1.335 -0.129 0.050 0.506 0.041 -0.266 RESID 6 (A): 1.433 0.192 1.440 0.500 0.933 -0.118 RESID 7 (S): 1.122 -0.214 1.523 0.857 -0.273 -0.102 RESID 8 (L): 4.479 -0.688 1.043 0.914 -0.418 -0.415 RESID 9 (N): 0.560 -0.430 1.137 -0.399 -1.885 -0.588 RESID 10 (E): 0.766 -1.229 0.516 1.720 -1.449 -0.187 RESID 11 (E): -1.624 -0.453 2.830 1.071 -0.415 -0.492 RESID 12 (M): 2.394 -0.178 -0.336 1.494 0.286 0.093 RESID 13 (F): 1.008 -0.100 1.411 -2.476 -1.340 0.183 RESID 14 (N): -1.015 -0.029 0.456 -1.104 -1.076 -0.662 RESID 15 (V): 4.189 0.119 0.777 -1.424 0.282 -0.934 RESID 16 (A): 5.729 -0.048 1.164 0.827 -0.799 0.223 RESID 17 (A): -3.159 -0.301 0.621 -0.082 -1.029 -0.548 RESID 18 (L): -0.146 -0.228 0.690 0.027 -1.305 -0.279 RESID 19 (T): -5.296 -0.211 0.879 0.276 0.461 -0.020 RESID 20 (K): -2.976 0.346 1.586 -1.228 -0.255 -0.329 RESID 21 (R): 5.794 -0.261 0.203 1.981 0.187 0.684 RESID 22 (A): -3.996 -0.133 1.762 0.800 0.653 0.682 RESID 23 (D): -3.310 0.015 0.218 -0.309 0.850 -1.845 RESID 24 (A): 3.556 -0.003 -0.848 0.294 -0.650 -0.347 RESID 25 (K): -1.477 -0.140 -1.280 1.612 0.499 1.271 RESID 26 (K): -2.918 -0.139 0.498 0.294 0.114 -0.536 RESID 27 (L): -0.336 0.326 -1.122 -0.129 -1.195 -0.261 RESID 28 (A): 0.623 -0.712 -0.047 1.583 -1.816 0.948 RESID 29 (K): -5.978 -0.114 1.310 0.747 0.166 0.243 RESID 30 (Q): 2.645 -0.005 0.727 0.439 1.017 -0.071 RESID 31 (L): -0.718 -0.381 0.587 0.924 -1.398 0.997 RESID 32 (M): 0.228 -0.316 1.095 -0.109 0.002 -0.002 RESID 33 (G): -5.065 ----- -0.152 0.253 ----- -0.406 RESID 34 (N): -2.605 -0.153 -1.173 0.135 -1.543 -0.639 RESID 35 (D): -0.473 -0.012 0.380 0.581 -0.969 -0.092 RESID 36 (K): -1.849 -0.049 1.811 -0.401 0.003 -0.160 RESID 37 (L): 4.316 -0.369 -0.345 -0.286 0.120 -0.548 RESID 38 (A): -0.946 -0.559 -2.832 -0.046 -1.247 -0.118 RESID 39 (D): -5.269 -0.485 0.317 -0.140 0.152 -0.423 RESID 40 (A): -0.804 -0.458 0.595 0.722 -1.366 -0.814 RESID 41 (A): 1.341 -0.702 -0.568 0.488 -1.720 -0.133 RESID 42 (Y): -1.931 -0.221 1.630 -2.443 -2.594 -0.767 RESID 43 (I): -1.274 0.398 0.860 3.645 2.560 0.288 RESID 44 (W): 1.343 -0.164 2.955 1.824 1.081 1.106 RESID 45 (W): 3.466 -0.030 -0.753 -0.648 0.084 1.990 RESID 46 (Q): 1.840 0.281 2.709 0.949 -1.395 0.388 RESID 47 (H): -0.010 0.023 0.148 -4.350 -0.841 0.849 RESID 48 (N): 0.697 -0.302 -1.622 1.645 0.361 0.213 RESID 49 (R): -4.075 -0.119 -0.262 0.210 -2.140 -0.058 RESID 50 (V): 1.925 0.116 3.146 0.648 -2.314 0.879 RESID 51 (T): 3.627 0.185 0.321 0.659 0.612 0.311 RESID 52 (L): -7.521 0.003 0.494 0.405 -1.214 0.067 RESID 53 (D): 0.021 0.281 0.195 -0.042 -0.291 0.198 RESID 54 (Q): 0.127 ----- 1.829 0.524 0.038 0.089 RESID 55 (I): 1.207 ----- -0.510 -2.085 -2.475 0.272 RESID 56 (D): 2.382 1.062 -0.385 0.922 2.051 0.326 RESID 57 (T): -0.257 0.294 -0.249 2.016 0.079 0.549 RESID 58 (F): 1.691 0.289 0.007 -1.464 -0.455 0.502 RESID 59 (L): 0.280 0.109 0.924 -0.635 -2.038 -0.117 RESID 60 (K): 1.313 -0.188 0.092 0.607 0.254 0.262 RESID 61 (L): 4.742 0.118 0.897 0.020 0.775 0.252 RESID 62 (A): -2.438 -0.263 0.215 1.802 0.348 0.361 RESID 63 (S): -2.614 -1.016 -3.830 1.477 -1.617 0.120 RESID 67 (Q): -0.100 0.037 0.185 -0.171 -1.913 -0.525 RESID 68 (G): -1.017 ----- -0.050 0.450 ----- 0.929 RESID 69 (A): -1.727 -0.128 0.553 0.605 -0.924 -0.483 RESID 70 (K): -2.726 -0.168 -1.275 0.009 ----- -0.639 RESID 71 (Y): -2.717 0.866 -0.721 -4.149 2.390 -0.546 RESID 72 (N): 4.430 0.250 -1.224 2.282 0.477 0.152 RESID 73 (Q): 0.423 0.118 0.469 1.136 0.958 1.587 RESID 74 (I): 3.639 0.436 -0.058 0.242 0.547 0.494 RESID 75 (Y): -1.591 -0.489 0.088 2.079 -0.239 -0.947 RESID 76 (N): -3.387 0.048 1.316 0.129 ----- 0.833 RESID 77 (S): 2.056 0.185 0.673 1.625 ----- 0.626 RESID 78 (Y): 2.307 -0.124 -0.492 -1.518 -1.399 0.134 RESID 79 (M): 0.110 -0.418 -0.088 0.818 0.061 0.525 RESID 80 (M): 0.054 0.029 2.238 -0.035 -0.241 -0.309 RESID 81 (H): 3.516 -0.116 -0.384 1.395 -0.803 0.559 RESID 82 (L): -0.227 -0.251 0.918 0.258 -0.094 0.265 RESID 83 (G): -0.564 ----- -0.066 0.080 ----- 0.038 RESID 84 (L): 5.042 -0.392 -0.107 1.471 0.770 -0.095 RESID 85 (T): -4.920 -0.205 -0.498 -0.920 0.377 0.219 RESID 86 (G): -1.477 ----- -0.429 0.207 ----- -0.456 RESID 87 (Y): 0.144 -0.151 -0.071 1.472 0.171 -0.336 RESID 88 (E): 5.445 0.317 -0.595 -2.297 1.304 -0.098 RESID 89 (P): ----- -0.242 0.271 0.186 -0.197 ----- RESID 90 (N): -2.603 -0.155 0.010 -0.011 0.085 0.038 RESID 91 (S): -0.545 -0.065 -0.186 0.329 0.301 -0.297 RESID 92 (S): -0.260 -0.022 0.958 -0.617 0.601 0.427 RESID 93 (S): -2.120 -0.423 1.957 1.256 -1.505 0.068 RESID 94 (V): 1.512 -0.521 1.442 1.642 -0.670 -0.207 RESID 95 (D): -0.585 -0.146 -0.500 -0.247 -0.839 -0.426 RESID 96 (K): 1.393 0.102 -1.076 -1.544 -0.174 -0.224 RESID 97 (L): 4.530 0.100 -0.159 -0.778 0.275 0.288 RESID 98 (A): 2.252 0.104 -0.189 -1.287 -0.038 0.175 RESID 99 (A): 3.698 -0.091 1.101 0.851 -0.644 -0.105 RESID 100 (A): 2.555 0.165 1.679 0.271 1.655 0.512 RESID 101 (L): -1.989 -0.063 1.052 0.823 1.396 0.100 DATA CS_STAT_INFO N RMS: 2.790 ppm Count: 96 Average Difference: -0.146 +/- 2.800 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 99 Average Difference: 0.089 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.155 ppm Count: 97 Average Difference: -0.330 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 97 Average Difference: -0.239 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 90 Average Difference: 0.261 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 96 Average Difference: -0.049 +/- 0.571 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.138 118.138 116.822 1.316 RESID 2 (N): HA 4.638 4.638 4.771 -0.133 RESID 2 (N): C 174.541 174.541 174.291 0.250 RESID 2 (N): CA 53.194 53.194 52.848 0.346 RESID 2 (N): CB 39.191 39.191 38.590 0.601 RESID 2 (N): H 8.331 8.331 7.924 0.407 RESID 3 (F): N 121.233 121.233 119.580 1.653 RESID 3 (F): HA 4.418 4.418 4.637 -0.219 RESID 3 (F): C 174.939 174.939 175.032 -0.093 RESID 3 (F): CA 57.817 57.817 57.196 0.621 RESID 3 (F): CB 39.377 39.377 39.164 0.213 RESID 3 (F): H 8.358 8.358 7.697 0.661 RESID 4 (N): N 121.091 121.091 118.649 2.442 RESID 4 (N): HA 4.614 4.614 5.015 -0.401 RESID 4 (N): C 175.107 175.107 175.130 -0.023 RESID 4 (N): CA 52.869 52.869 52.915 -0.046 RESID 4 (N): CB 38.853 38.853 41.109 -2.256 RESID 4 (N): H 8.333 8.333 7.984 0.349 RESID 5 (L): N 123.882 123.882 123.036 0.846 RESID 5 (L): HA 4.597 4.597 4.427 0.170 RESID 5 (L): C 177.372 177.372 177.734 -0.362 RESID 5 (L): CA 56.030 56.030 55.283 0.747 RESID 5 (L): CB 41.775 41.775 42.424 -0.649 RESID 5 (L): H 8.259 8.259 8.486 -0.227 RESID 6 (A): N 122.630 122.630 123.076 -0.446 RESID 6 (A): HA 4.213 4.213 4.648 -0.435 RESID 6 (A): C 178.088 178.088 176.969 1.119 RESID 6 (A): CA 53.201 53.201 51.809 1.392 RESID 6 (A): CB 18.533 18.533 19.608 -1.075 RESID 6 (A): H 8.132 8.132 7.840 0.292 RESID 7 (S): N 113.309 113.309 115.823 -2.514 RESID 7 (S): HA 4.333 4.333 4.692 -0.359 RESID 7 (S): C 174.347 174.347 173.011 1.336 RESID 7 (S): CA 58.244 58.244 58.437 -0.193 RESID 7 (S): CB 63.655 63.655 65.478 -1.823 RESID 7 (S): H 7.866 7.866 8.437 -0.571 RESID 8 (L): N 123.236 123.236 122.517 0.719 RESID 8 (L): HA 4.156 4.156 4.799 -0.643 RESID 8 (L): C 176.617 176.617 175.613 1.004 RESID 8 (L): CA 55.368 55.368 54.877 0.492 RESID 8 (L): CB 42.800 42.800 43.313 -0.513 RESID 8 (L): H 7.786 7.786 8.400 -0.614 RESID 9 (N): N 120.087 120.087 122.846 -2.759 RESID 9 (N): HA 4.502 4.502 4.944 -0.442 RESID 9 (N): C 175.557 175.557 174.574 0.983 RESID 9 (N): CA 52.922 52.922 53.294 -0.372 RESID 9 (N): CB 38.529 38.529 39.403 -0.874 RESID 9 (N): H 8.127 8.127 8.782 -0.655 RESID 10 (E): N 121.943 121.943 121.280 0.663 RESID 10 (E): HA 3.419 3.419 4.800 -1.381 RESID 10 (E): C 176.176 176.176 175.773 0.403 RESID 10 (E): CA 58.261 58.261 56.797 1.464 RESID 10 (E): CB 29.371 29.371 30.399 -1.028 RESID 10 (E): H 8.479 8.479 8.792 -0.313 RESID 11 (E): N 117.932 117.932 119.282 -1.350 RESID 11 (E): HA 3.893 3.893 4.252 -0.358 RESID 11 (E): C 178.292 178.292 175.570 2.722 RESID 11 (E): CA 57.418 57.418 56.484 0.934 RESID 11 (E): CB 28.967 28.967 29.143 -0.176 RESID 11 (E): H 7.876 7.876 8.242 -0.366 RESID 12 (M): N 118.969 118.969 116.606 2.363 RESID 12 (M): HA 3.810 3.810 3.949 -0.139 RESID 12 (M): C 175.419 175.419 175.387 0.032 RESID 12 (M): CA 57.481 57.481 55.970 1.511 RESID 12 (M): CB 32.160 32.160 32.383 -0.223 RESID 12 (M): H 7.524 7.524 7.607 -0.083 RESID 13 (F): N 113.294 113.294 114.437 -1.143 RESID 13 (F): HA 4.463 4.463 4.441 0.022 RESID 13 (F): C 176.009 176.009 174.788 1.221 RESID 13 (F): CA 54.932 54.932 57.405 -2.473 RESID 13 (F): CB 37.856 37.856 39.367 -1.510 RESID 13 (F): H 6.975 6.975 6.953 0.022 RESID 14 (N): N 116.706 116.706 118.791 -2.085 RESID 14 (N): HA 4.778 4.778 5.046 -0.268 RESID 14 (N): C 176.202 176.202 176.376 -0.174 RESID 14 (N): CA 52.333 52.333 53.179 -0.846 RESID 14 (N): CB 36.421 36.421 38.356 -1.935 RESID 14 (N): H 7.211 7.211 7.925 -0.714 RESID 15 (V): N 121.352 121.352 113.545 7.807 RESID 15 (V): HA 3.642 3.642 3.634 0.008 RESID 15 (V): C 177.523 177.523 175.660 1.863 RESID 15 (V): CA 63.407 63.407 64.007 -0.600 RESID 15 (V): CB 31.120 31.120 31.232 -0.112 RESID 15 (V): H 7.971 7.971 8.592 -0.621 RESID 16 (A): N 124.345 124.345 120.578 3.767 RESID 16 (A): HA 4.170 4.170 4.251 -0.081 RESID 16 (A): C 178.288 178.288 177.505 0.783 RESID 16 (A): CA 54.170 54.170 53.194 0.976 RESID 16 (A): CB 17.945 17.945 19.095 -1.150 RESID 16 (A): H 8.414 8.414 7.848 0.566 RESID 17 (A): N 116.960 116.960 120.443 -3.483 RESID 17 (A): HA 4.309 4.309 4.626 -0.317 RESID 17 (A): C 177.660 177.660 177.246 0.414 RESID 17 (A): CA 51.666 51.666 51.888 -0.222 RESID 17 (A): CB 19.331 19.331 20.564 -1.232 RESID 17 (A): H 7.099 7.099 8.099 -1.000 RESID 18 (L): N 119.640 119.640 119.551 0.089 RESID 18 (L): HA 4.479 4.479 4.645 -0.166 RESID 18 (L): C 176.424 176.424 175.731 0.693 RESID 18 (L): CA 54.960 54.960 55.285 -0.325 RESID 18 (L): CB 42.000 42.000 42.803 -0.803 RESID 18 (L): H 7.256 7.256 7.915 -0.659 RESID 19 (T): N 110.240 110.240 116.069 -5.829 RESID 19 (T): HA 4.389 4.389 4.585 -0.196 RESID 19 (T): C 174.905 174.905 173.967 0.938 RESID 19 (T): CA 61.970 61.970 61.592 0.378 RESID 19 (T): CB 70.500 70.500 69.608 0.892 RESID 19 (T): H 8.319 8.319 8.339 -0.020 RESID 20 (K): N 121.645 121.645 124.475 -2.830 RESID 20 (K): HA 4.724 4.724 4.414 0.310 RESID 20 (K): C 177.100 177.100 175.673 1.427 RESID 20 (K): CA 54.890 54.890 56.236 -1.346 RESID 20 (K): CB 33.700 33.700 34.416 -0.716 RESID 20 (K): H 7.854 7.854 8.123 -0.269 RESID 21 (R): N 126.200 126.200 120.736 5.464 RESID 21 (R): HA 3.831 3.831 4.283 -0.452 RESID 21 (R): C 178.431 178.431 178.198 0.233 RESID 21 (R): CA 60.280 60.280 58.068 2.212 RESID 21 (R): CB 30.600 30.600 30.275 0.325 RESID 21 (R): H 9.171 9.171 8.743 0.428 RESID 22 (A): N 118.555 118.555 122.800 -4.245 RESID 22 (A): HA 4.053 4.053 4.208 -0.155 RESID 22 (A): C 180.573 180.573 179.086 1.487 RESID 22 (A): CA 55.480 55.480 54.809 0.671 RESID 22 (A): CB 18.700 18.700 18.227 0.473 RESID 22 (A): H 8.982 8.982 8.313 0.669 RESID 23 (D): N 116.363 116.363 119.651 -3.288 RESID 23 (D): HA 4.455 4.455 4.408 0.047 RESID 23 (D): C 178.418 178.418 178.358 0.060 RESID 23 (D): CA 56.697 56.697 57.599 -0.902 RESID 23 (D): CB 41.260 41.260 40.453 0.807 RESID 23 (D): H 6.880 6.880 8.607 -1.727 RESID 24 (A): N 124.072 124.072 120.976 3.096 RESID 24 (A): HA 4.307 4.307 4.376 -0.069 RESID 24 (A): C 178.301 178.301 179.409 -1.108 RESID 24 (A): CA 55.376 55.376 55.101 0.275 RESID 24 (A): CB 17.900 17.900 18.243 -0.343 RESID 24 (A): H 7.882 7.882 8.265 -0.383 RESID 25 (K): N 118.064 118.064 118.795 -0.731 RESID 25 (K): HA 3.748 3.748 3.904 -0.155 RESID 25 (K): C 177.149 177.149 178.432 -1.283 RESID 25 (K): CA 60.613 60.613 59.029 1.584 RESID 25 (K): CB 32.433 32.433 31.968 0.464 RESID 25 (K): H 8.799 8.799 7.603 1.196 RESID 26 (K): N 116.995 116.995 119.838 -2.843 RESID 26 (K): HA 3.919 3.919 4.145 -0.226 RESID 26 (K): C 179.262 179.262 178.713 0.549 RESID 26 (K): CA 59.980 59.980 59.234 0.746 RESID 26 (K): CB 32.370 32.370 32.480 -0.111 RESID 26 (K): H 7.507 7.507 7.524 -0.017 RESID 27 (L): N 118.319 118.319 119.620 -1.301 RESID 27 (L): HA 4.387 4.387 4.121 0.266 RESID 27 (L): C 178.187 178.187 179.619 -1.432 RESID 27 (L): CA 57.928 57.928 58.282 -0.354 RESID 27 (L): CB 40.941 40.941 41.351 -0.410 RESID 27 (L): H 7.359 7.359 7.798 -0.439 RESID 28 (A): N 121.257 121.257 119.870 1.387 RESID 28 (A): HA 3.677 3.677 4.371 -0.694 RESID 28 (A): C 179.000 179.000 178.976 0.024 RESID 28 (A): CA 56.364 56.364 54.827 1.537 RESID 28 (A): CB 16.138 16.138 18.141 -2.003 RESID 28 (A): H 8.571 8.571 8.002 0.569 RESID 29 (K): N 114.495 114.495 120.310 -5.815 RESID 29 (K): HA 3.834 3.834 3.926 -0.092 RESID 29 (K): C 180.597 180.597 178.565 2.032 RESID 29 (K): CA 60.073 60.073 59.655 0.418 RESID 29 (K): CB 32.334 32.334 32.139 0.195 RESID 29 (K): H 8.312 8.312 7.600 0.712 RESID 30 (Q): N 119.983 119.983 116.936 3.047 RESID 30 (Q): HA 4.120 4.120 4.172 -0.052 RESID 30 (Q): C 179.114 179.114 178.699 0.415 RESID 30 (Q): CA 59.063 59.063 58.692 0.371 RESID 30 (Q): CB 29.010 29.010 28.151 0.859 RESID 30 (Q): H 7.793 7.793 7.773 0.020 RESID 31 (L): N 117.633 117.633 118.412 -0.779 RESID 31 (L): HA 3.927 3.927 4.380 -0.453 RESID 31 (L): C 178.747 178.747 177.687 1.060 RESID 31 (L): CA 57.608 57.608 56.360 1.248 RESID 31 (L): CB 41.099 41.099 42.312 -1.213 RESID 31 (L): H 8.348 8.348 7.403 0.945 RESID 32 (M): N 115.087 115.087 115.144 -0.057 RESID 32 (M): HA 4.291 4.291 4.516 -0.225 RESID 32 (M): C 178.337 178.337 177.542 0.795 RESID 32 (M): CA 56.190 56.190 57.293 -1.103 RESID 32 (M): CB 33.237 33.237 33.935 -0.698 RESID 32 (M): H 8.083 8.083 7.795 0.288 RESID 33 (G): N 102.979 102.979 106.884 -3.905 RESID 33 (G): C 173.716 173.716 174.219 -0.503 RESID 33 (G): CA 45.341 45.341 44.899 0.442 RESID 33 (G): H 7.514 7.514 7.865 -0.351 RESID 34 (N): N 117.931 117.931 122.139 -4.208 RESID 34 (N): HA 4.911 4.911 4.710 0.201 RESID 34 (N): C 173.721 173.721 175.014 -1.293 RESID 34 (N): CA 52.465 52.465 53.594 -1.129 RESID 34 (N): CB 39.303 39.303 38.841 0.462 RESID 34 (N): H 7.176 7.176 8.221 -1.045 RESID 35 (D): N 125.367 125.367 126.793 -1.426 RESID 35 (D): HA 4.396 4.396 4.326 0.070 RESID 35 (D): C 177.810 177.810 177.526 0.284 RESID 35 (D): CA 57.193 57.193 57.493 -0.300 RESID 35 (D): CB 40.007 40.007 41.200 -1.193 RESID 35 (D): H 8.857 8.857 8.663 0.194 RESID 36 (K): N 119.269 119.269 119.409 -0.140 RESID 36 (K): HA 4.146 4.146 4.099 0.047 RESID 36 (K): C 179.704 179.704 178.182 1.522 RESID 36 (K): CA 58.391 58.391 58.890 -0.499 RESID 36 (K): CB 31.904 31.904 30.835 1.069 RESID 36 (K): H 7.972 7.972 8.596 -0.624 RESID 37 (L): N 122.961 122.961 120.255 2.706 RESID 37 (L): HA 3.938 3.938 4.407 -0.469 RESID 37 (L): C 177.699 177.699 178.345 -0.646 RESID 37 (L): CA 56.863 56.863 56.260 0.603 RESID 37 (L): CB 42.072 42.072 41.766 0.306 RESID 37 (L): H 7.370 7.370 7.489 -0.119 RESID 38 (A): N 120.603 120.603 121.918 -1.315 RESID 38 (A): HA 3.270 3.270 3.963 -0.693 RESID 38 (A): C 176.450 176.450 179.527 -3.077 RESID 38 (A): CA 55.268 55.268 55.200 0.068 RESID 38 (A): CB 16.619 16.619 17.898 -1.279 RESID 38 (A): H 7.918 7.918 8.275 -0.357 RESID 39 (D): N 113.981 113.981 118.766 -4.785 RESID 39 (D): HA 4.082 4.082 4.661 -0.579 RESID 39 (D): C 178.258 178.258 177.706 0.552 RESID 39 (D): CA 57.308 57.308 57.635 -0.327 RESID 39 (D): CB 40.859 40.859 40.925 -0.066 RESID 39 (D): H 7.594 7.594 8.463 -0.869 RESID 40 (A): N 119.475 119.475 120.998 -1.523 RESID 40 (A): HA 3.831 3.831 4.295 -0.464 RESID 40 (A): C 179.459 179.459 178.905 0.554 RESID 40 (A): CA 54.590 54.590 53.907 0.683 RESID 40 (A): CB 17.241 17.241 18.777 -1.536 RESID 40 (A): H 6.934 6.934 7.635 -0.701 RESID 41 (A): N 124.918 124.918 123.411 1.507 RESID 41 (A): HA 1.920 1.920 2.975 -1.055 RESID 41 (A): C 177.309 177.309 177.964 -0.655 RESID 41 (A): CA 54.473 54.473 54.124 0.349 RESID 41 (A): CB 16.412 16.412 18.275 -1.863 RESID 41 (A): H 7.384 7.384 7.542 -0.158 RESID 42 (Y): N 115.340 115.340 117.347 -2.007 RESID 42 (Y): HA 4.164 4.164 4.561 -0.397 RESID 42 (Y): C 179.228 179.228 177.644 1.584 RESID 42 (Y): CA 58.300 58.300 60.873 -2.573 RESID 42 (Y): CB 35.365 35.365 38.083 -2.718 RESID 42 (Y): H 7.639 7.639 8.459 -0.820 RESID 43 (I): N 117.754 117.754 118.515 -0.761 RESID 43 (I): HA 3.839 3.839 3.596 0.243 RESID 43 (I): C 178.090 178.090 177.504 0.586 RESID 43 (I): CA 64.721 64.721 61.064 3.657 RESID 43 (I): CB 39.511 39.511 36.924 2.587 RESID 43 (I): H 7.321 7.321 7.067 0.254 RESID 44 (W): N 124.439 124.439 123.510 0.929 RESID 44 (W): HA 4.049 4.049 4.187 -0.138 RESID 44 (W): C 181.073 181.073 178.136 2.937 RESID 44 (W): CA 63.008 63.008 61.499 1.509 RESID 44 (W): CB 30.286 30.286 29.062 1.224 RESID 44 (W): H 8.016 8.016 7.020 0.996 RESID 45 (W): N 121.640 121.640 117.581 4.059 RESID 45 (W): HA 4.537 4.537 4.159 0.378 RESID 45 (W): C 178.515 178.515 179.057 -0.542 RESID 45 (W): CA 58.862 58.862 60.221 -1.359 RESID 45 (W): CB 28.572 28.572 28.612 -0.040 RESID 45 (W): H 10.044 10.044 7.700 2.344 RESID 46 (Q): N 120.394 120.394 118.645 1.749 RESID 46 (Q): HA 4.276 4.276 3.922 0.354 RESID 46 (Q): C 180.992 180.992 178.275 2.717 RESID 46 (Q): CA 59.809 59.809 59.040 0.769 RESID 46 (Q): CB 26.732 26.732 28.059 -1.327 RESID 46 (Q): H 8.652 8.652 8.358 0.294 RESID 47 (H): N 118.999 118.999 117.670 1.329 RESID 47 (H): HA 4.304 4.304 4.233 0.071 RESID 47 (H): C 175.745 175.745 175.958 -0.213 RESID 47 (H): CA 53.405 53.405 58.614 -5.209 RESID 47 (H): CB 28.839 28.839 29.560 -0.721 RESID 47 (H): H 8.640 8.640 7.678 0.962 RESID 48 (N): N 115.577 115.577 115.020 0.557 RESID 48 (N): HA 4.387 4.387 4.647 -0.260 RESID 48 (N): C 172.379 172.379 174.508 -2.129 RESID 48 (N): CA 53.783 53.783 53.142 0.641 RESID 48 (N): CB 38.582 38.582 38.559 0.023 RESID 48 (N): H 7.851 7.851 7.726 0.125 RESID 49 (R): N 114.746 114.746 115.778 -1.032 RESID 49 (R): HA 3.837 3.837 3.997 -0.160 RESID 49 (R): C 175.105 175.105 175.328 -0.223 RESID 49 (R): CA 57.252 57.252 56.638 0.614 RESID 49 (R): CB 26.100 26.100 27.021 -0.921 RESID 49 (R): H 7.790 7.790 8.150 -0.360 RESID 50 (V): N 120.612 120.612 119.571 1.041 RESID 50 (V): HA 4.169 4.169 4.115 0.054 RESID 50 (V): C 178.261 178.261 176.487 1.774 RESID 50 (V): CA 63.272 63.272 62.166 1.106 RESID 50 (V): CB 31.060 31.060 33.061 -2.001 RESID 50 (V): H 8.556 8.556 7.917 0.639 RESID 51 (T): N 122.788 122.788 120.445 2.343 RESID 51 (T): HA 4.761 4.761 4.513 0.248 RESID 51 (T): C 176.097 176.097 175.528 0.569 RESID 51 (T): CA 60.823 60.823 60.279 0.544 RESID 51 (T): CB 71.497 71.497 70.657 0.840 RESID 51 (T): H 8.706 8.706 8.078 0.628 RESID 52 (L): N 120.755 120.755 128.449 -7.694 RESID 52 (L): HA 3.996 3.996 4.049 -0.053 RESID 52 (L): C 179.154 179.154 178.487 0.667 RESID 52 (L): CA 58.472 58.472 57.823 0.649 RESID 52 (L): CB 40.238 40.238 41.457 -1.219 RESID 52 (L): H 8.990 8.990 8.827 0.163 RESID 53 (D): N 117.391 117.391 116.679 0.712 RESID 53 (D): HA 4.547 4.547 4.300 0.247 RESID 53 (D): C 178.795 178.795 177.355 1.440 RESID 53 (D): CA 57.267 57.267 56.428 0.839 RESID 53 (D): CB 40.462 40.462 40.902 -0.440 RESID 53 (D): H 8.204 8.204 7.828 0.376 RESID 54 (Q): N 119.886 119.886 118.096 1.790 RESID 54 (Q): C 179.913 179.913 177.956 1.957 RESID 54 (Q): CA 59.022 59.022 58.212 0.810 RESID 54 (Q): CB 29.100 29.100 29.349 -0.249 RESID 54 (Q): H 7.761 7.761 7.593 0.168 RESID 55 (I): N 121.501 121.501 120.357 1.144 RESID 55 (I): C 177.425 177.425 178.034 -0.609 RESID 55 (I): CA 61.603 61.603 63.980 -2.377 RESID 55 (I): CB 33.900 33.900 36.554 -2.654 RESID 55 (I): H 7.864 7.864 7.464 0.400 RESID 56 (D): N 122.017 122.017 118.352 3.665 RESID 56 (D): HA 4.337 4.337 3.350 0.987 RESID 56 (D): C 177.692 177.692 178.027 -0.335 RESID 56 (D): CA 58.337 58.337 56.576 1.761 RESID 56 (D): CB 42.299 42.299 40.388 1.911 RESID 56 (D): H 8.840 8.840 8.185 0.655 RESID 57 (T): N 114.652 114.652 114.756 -0.104 RESID 57 (T): HA 4.239 4.239 4.098 0.141 RESID 57 (T): C 176.138 176.138 175.438 0.700 RESID 57 (T): CA 67.433 67.433 64.471 2.962 RESID 57 (T): CB 68.636 68.636 69.260 -0.624 RESID 57 (T): H 8.148 8.148 7.595 0.553 RESID 58 (F): N 124.453 124.453 123.280 1.173 RESID 58 (F): HA 4.598 4.598 4.271 0.327 RESID 58 (F): C 176.122 176.122 175.884 0.238 RESID 58 (F): CA 59.150 59.150 60.429 -1.279 RESID 58 (F): CB 38.571 38.571 38.934 -0.363 RESID 58 (F): H 7.650 7.650 7.618 0.032 RESID 59 (L): N 120.652 120.652 119.385 1.267 RESID 59 (L): HA 3.423 3.423 3.207 0.216 RESID 59 (L): C 179.603 179.603 178.991 0.612 RESID 59 (L): CA 57.710 57.710 58.047 -0.338 RESID 59 (L): CB 39.800 39.800 41.521 -1.721 RESID 59 (L): H 8.543 8.543 8.198 0.345 RESID 60 (K): N 119.870 119.870 118.863 1.007 RESID 60 (K): HA 3.563 3.563 3.818 -0.255 RESID 60 (K): C 178.258 178.258 178.641 -0.383 RESID 60 (K): CA 59.797 59.797 59.003 0.794 RESID 60 (K): CB 32.464 32.464 31.843 0.621 RESID 60 (K): H 8.105 8.105 7.450 0.655 RESID 61 (L): N 120.600 120.600 116.380 4.220 RESID 61 (L): HA 4.117 4.117 4.004 0.113 RESID 61 (L): C 178.029 178.029 177.158 0.871 RESID 61 (L): CA 56.880 56.880 57.151 -0.271 RESID 61 (L): CB 42.059 42.059 41.343 0.716 RESID 61 (L): H 7.496 7.496 7.309 0.187 RESID 62 (A): N 118.900 118.900 119.967 -1.067 RESID 62 (A): HA 3.901 3.901 4.134 -0.233 RESID 62 (A): C 178.505 178.505 177.908 0.597 RESID 62 (A): CA 54.603 54.603 53.124 1.479 RESID 62 (A): CB 19.400 19.400 19.137 0.263 RESID 62 (A): H 7.827 7.827 7.553 0.274 RESID 63 (S): N 111.351 111.351 114.226 -2.875 RESID 63 (S): HA 3.390 3.390 4.599 -1.209 RESID 63 (S): C 170.257 170.257 173.862 -3.605 RESID 63 (S): CA 59.687 59.687 57.560 2.127 RESID 63 (S): CB 62.300 62.300 64.371 -2.071 RESID 63 (S): H 7.839 7.839 7.628 0.211 RESID 67 (Q): N 122.300 122.300 117.527 4.773 RESID 67 (Q): HA 4.009 4.009 4.029 -0.020 RESID 67 (Q): C 176.000 176.000 175.786 0.214 RESID 67 (Q): CA 56.950 56.950 56.392 0.558 RESID 67 (Q): CB 26.500 26.500 27.077 -0.577 RESID 67 (Q): H 8.201 8.201 7.666 0.535 RESID 68 (G): N 105.200 105.200 105.667 -0.467 RESID 68 (G): C 174.914 174.914 174.840 0.074 RESID 68 (G): CA 45.622 45.622 45.290 0.332 RESID 68 (G): H 8.512 8.512 8.266 0.246 RESID 69 (A): N 125.585 125.585 126.319 -0.734 RESID 69 (A): HA 4.020 4.020 4.113 -0.093 RESID 69 (A): C 180.176 180.176 179.339 0.837 RESID 69 (A): CA 55.000 55.000 54.282 0.718 RESID 69 (A): CB 18.200 18.200 19.076 -0.876 RESID 69 (A): H 8.046 8.046 8.512 -0.466 RESID 70 (K): N 116.500 116.500 118.524 -2.024 RESID 70 (K): HA 3.923 3.923 4.116 -0.193 RESID 70 (K): C 176.800 176.800 178.178 -1.378 RESID 70 (K): CA 58.530 58.530 57.827 0.703 RESID 70 (K): H 7.928 7.928 8.565 -0.637 RESID 71 (Y): N 116.400 116.400 120.001 -3.601 RESID 71 (Y): HA 5.173 5.173 4.183 0.990 RESID 71 (Y): C 175.800 175.800 177.063 -1.263 RESID 71 (Y): CA 55.810 55.810 60.695 -4.885 RESID 71 (Y): CB 40.500 40.500 37.766 2.735 RESID 71 (Y): H 7.465 7.465 7.996 -0.531 RESID 72 (N): N 120.200 120.200 115.252 4.948 RESID 72 (N): HA 4.421 4.421 4.155 0.266 RESID 72 (N): C 176.000 176.000 177.329 -1.329 RESID 72 (N): CA 56.600 56.600 54.821 1.779 RESID 72 (N): CB 38.690 38.690 38.416 0.274 RESID 72 (N): H 7.675 7.675 7.684 -0.009 RESID 73 (Q): N 119.800 119.800 120.416 -0.616 RESID 73 (Q): HA 4.212 4.212 4.092 0.120 RESID 73 (Q): C 178.600 178.600 177.901 0.699 RESID 73 (Q): CA 59.610 59.610 58.663 0.947 RESID 73 (Q): CB 29.460 29.460 28.654 0.806 RESID 73 (Q): H 9.111 9.111 7.433 1.678 RESID 74 (I): N 119.200 119.200 115.381 3.819 RESID 74 (I): HA 4.409 4.409 3.961 0.448 RESID 74 (I): C 177.100 177.100 177.329 -0.229 RESID 74 (I): CA 63.410 63.410 63.029 0.381 RESID 74 (I): CB 37.700 37.700 36.858 0.842 RESID 74 (I): H 7.944 7.944 7.490 0.454 RESID 75 (Y): N 119.600 119.600 121.270 -1.670 RESID 75 (Y): HA 3.891 3.891 4.412 -0.521 RESID 75 (Y): C 176.800 176.800 176.720 0.080 RESID 75 (Y): CA 62.650 62.650 60.513 2.137 RESID 75 (Y): CB 38.950 38.950 39.115 -0.165 RESID 75 (Y): H 6.718 6.718 7.693 -0.975 RESID 76 (N): N 115.900 115.900 118.941 -3.041 RESID 76 (N): HA 4.385 4.385 4.338 0.047 RESID 76 (N): C 178.600 178.600 177.405 1.195 RESID 76 (N): CA 56.310 56.310 56.445 -0.135 RESID 76 (N): H 8.901 8.901 8.023 0.878 RESID 77 (S): N 117.000 117.000 115.256 1.744 RESID 77 (S): HA 4.219 4.219 3.952 0.267 RESID 77 (S): C 176.800 176.800 176.152 0.648 RESID 77 (S): CA 62.600 62.600 61.521 1.079 RESID 77 (S): H 8.512 8.512 7.864 0.648 RESID 78 (Y): N 125.400 125.400 123.221 2.179 RESID 78 (Y): HA 4.379 4.379 4.496 -0.117 RESID 78 (Y): C 176.600 176.600 176.688 -0.088 RESID 78 (Y): CA 59.800 59.800 61.414 -1.614 RESID 78 (Y): CB 37.200 37.200 38.780 -1.580 RESID 78 (Y): H 8.299 8.299 8.179 0.120 RESID 79 (M): N 118.400 118.400 118.359 0.041 RESID 79 (M): HA 3.421 3.421 3.913 -0.492 RESID 79 (M): C 178.400 178.400 178.550 -0.150 RESID 79 (M): CA 60.400 60.400 58.439 1.961 RESID 79 (M): CB 32.750 32.750 32.239 0.511 RESID 79 (M): H 8.264 8.264 7.697 0.567 RESID 80 (M): N 117.172 117.172 116.347 0.825 RESID 80 (M): HA 4.136 4.136 4.061 0.075 RESID 80 (M): C 179.418 179.418 177.875 1.543 RESID 80 (M): CA 58.419 58.419 58.356 0.063 RESID 80 (M): CB 32.400 32.400 32.635 -0.235 RESID 80 (M): H 7.907 7.907 8.191 -0.284 RESID 81 (H): N 121.510 121.510 118.022 3.488 RESID 81 (H): HA 4.123 4.123 4.287 -0.164 RESID 81 (H): C 177.339 177.339 178.009 -0.670 RESID 81 (H): CA 60.130 60.130 59.122 1.008 RESID 81 (H): CB 29.556 29.556 30.149 -0.593 RESID 81 (H): H 8.115 8.115 7.495 0.620 RESID 82 (L): N 117.015 117.015 117.108 -0.093 RESID 82 (L): HA 3.856 3.856 4.078 -0.222 RESID 82 (L): C 178.330 178.330 177.630 0.700 RESID 82 (L): CA 56.000 56.000 55.760 0.240 RESID 82 (L): CB 42.503 42.503 42.306 0.196 RESID 82 (L): H 7.979 7.979 7.823 0.156 RESID 83 (G): N 106.661 106.661 106.936 -0.275 RESID 83 (G): C 174.964 174.964 175.279 -0.315 RESID 83 (G): CA 45.799 45.799 46.075 -0.276 RESID 83 (G): H 7.755 7.755 7.498 0.257 RESID 84 (L): N 120.273 120.273 115.074 5.199 RESID 84 (L): HA 4.399 4.399 4.546 -0.147 RESID 84 (L): C 177.302 177.302 176.497 0.805 RESID 84 (L): CA 55.048 55.048 54.514 0.534 RESID 84 (L): CB 42.662 42.662 41.146 1.516 RESID 84 (L): H 7.568 7.568 7.508 0.060 RESID 85 (T): N 111.602 111.602 114.245 -2.643 RESID 85 (T): HA 4.291 4.291 4.351 -0.060 RESID 85 (T): C 175.115 175.115 175.606 -0.491 RESID 85 (T): CA 62.122 62.122 63.837 -1.715 RESID 85 (T): CB 69.882 69.882 69.437 0.445 RESID 85 (T): H 8.005 8.005 7.315 0.690 RESID 86 (G): N 110.816 110.816 111.542 -0.726 RESID 86 (G): C 173.491 173.491 173.529 -0.038 RESID 86 (G): CA 45.335 45.335 44.790 0.545 RESID 86 (G): H 8.246 8.246 8.775 -0.529 RESID 87 (Y): N 119.845 119.845 119.843 0.002 RESID 87 (Y): HA 4.505 4.505 4.508 -0.003 RESID 87 (Y): C 175.166 175.166 176.374 -1.208 RESID 87 (Y): CA 58.010 58.010 59.147 -1.137 RESID 87 (Y): CB 39.058 39.058 39.232 -0.174 RESID 87 (Y): H 7.935 7.935 8.523 -0.588 RESID 88 (E): N 125.299 125.299 118.870 6.429 RESID 88 (E): HA 4.517 4.517 4.751 -0.234 RESID 88 (E): C 174.024 174.024 174.301 -0.277 RESID 88 (E): CA 53.851 53.851 54.106 -0.255 RESID 88 (E): CB 30.050 30.050 30.207 -0.157 RESID 88 (E): H 8.205 8.205 8.190 0.015 RESID 89 (P): HA 4.302 4.302 4.496 -0.194 RESID 89 (P): C 176.800 176.800 176.075 0.725 RESID 89 (P): CA 63.237 63.237 62.981 0.256 RESID 89 (P): CB 32.100 32.100 32.362 -0.262 RESID 90 (N): N 118.411 118.411 119.705 -1.294 RESID 90 (N): HA 4.658 4.658 4.982 -0.324 RESID 90 (N): C 175.462 175.462 174.624 0.838 RESID 90 (N): CA 53.497 53.497 52.579 0.918 RESID 90 (N): CB 38.809 38.809 40.347 -1.538 RESID 90 (N): H 8.649 8.649 8.540 0.109 RESID 91 (S): N 116.049 116.049 116.121 -0.072 RESID 91 (S): HA 4.396 4.396 4.761 -0.365 RESID 91 (S): C 174.844 174.844 174.295 0.549 RESID 91 (S): CA 58.769 58.769 57.693 1.076 RESID 91 (S): CB 63.927 63.927 64.681 -0.754 RESID 91 (S): H 8.255 8.255 8.305 -0.050 RESID 92 (S): N 117.736 117.736 120.321 -2.585 RESID 92 (S): HA 4.414 4.414 4.712 -0.298 RESID 92 (S): C 174.749 174.749 173.938 0.811 RESID 92 (S): CA 58.651 58.651 58.136 0.515 RESID 92 (S): CB 63.952 63.952 63.762 0.190 RESID 92 (S): H 8.399 8.399 8.499 -0.100 RESID 93 (S): N 117.731 117.731 116.551 1.180 RESID 93 (S): HA 4.437 4.437 4.645 -0.208 RESID 93 (S): C 174.918 174.918 172.511 2.407 RESID 93 (S): CA 58.696 58.696 57.651 1.045 RESID 93 (S): CB 63.822 63.822 64.328 -0.506 RESID 93 (S): H 8.308 8.308 8.372 -0.064 RESID 94 (V): N 121.028 121.028 117.130 3.898 RESID 94 (V): HA 4.020 4.020 4.417 -0.397 RESID 94 (V): C 176.301 176.301 174.643 1.658 RESID 94 (V): CA 63.176 63.176 62.124 1.052 RESID 94 (V): CB 32.797 32.797 34.389 -1.592 RESID 94 (V): H 8.026 8.026 8.226 -0.200 RESID 95 (D): N 122.997 122.997 121.996 1.001 RESID 95 (D): HA 4.537 4.537 4.659 -0.122 RESID 95 (D): C 176.937 176.937 176.418 0.519 RESID 95 (D): CA 54.806 54.806 53.620 1.186 RESID 95 (D): CB 41.014 41.014 41.529 -0.515 RESID 95 (D): H 8.274 8.274 8.414 -0.140 RESID 96 (K): N 121.796 121.796 120.095 1.701 RESID 96 (K): HA 4.163 4.163 4.084 0.079 RESID 96 (K): C 177.534 177.534 177.394 0.140 RESID 96 (K): CA 57.500 57.500 57.883 -0.383 RESID 96 (K): CB 32.171 32.171 32.003 0.168 RESID 96 (K): H 8.159 8.159 8.233 -0.074 RESID 97 (L): N 121.703 121.703 117.847 3.856 RESID 97 (L): HA 4.216 4.216 4.252 -0.036 RESID 97 (L): C 177.892 177.892 178.560 -0.668 RESID 97 (L): CA 56.024 56.024 56.332 -0.308 RESID 97 (L): CB 41.755 41.755 41.837 -0.083 RESID 97 (L): H 8.097 8.097 7.587 0.510 RESID 98 (A): N 123.261 123.261 121.359 1.902 RESID 98 (A): HA 4.158 4.158 4.162 -0.004 RESID 98 (A): C 178.590 178.590 178.063 0.527 RESID 98 (A): CA 53.201 53.201 53.400 -0.199 RESID 98 (A): CB 18.643 18.643 18.643 -0.000 RESID 98 (A): H 7.998 7.998 7.898 0.100 RESID 99 (A): N 121.686 121.686 121.042 0.644 RESID 99 (A): HA 4.173 4.173 4.514 -0.341 RESID 99 (A): C 178.303 178.303 175.486 2.817 RESID 99 (A): CA 53.182 53.182 51.895 1.287 RESID 99 (A): CB 18.638 18.638 20.092 -1.454 RESID 99 (A): H 8.009 8.009 7.492 0.517 RESID 100 (A): N 121.570 121.570 122.443 -0.873 RESID 100 (A): HA 4.218 4.218 4.435 -0.217 RESID 100 (A): C 178.276 178.276 175.368 2.908 RESID 100 (A): CA 52.889 52.889 51.744 1.145 RESID 100 (A): CB 18.756 18.756 20.002 -1.246 RESID 100 (A): H 7.950 7.950 8.050 -0.100 RESID 101 (L): N 120.160 120.160 121.429 -1.269 RESID 101 (L): HA 4.223 4.223 4.923 -0.700 RESID 101 (L): C 177.673 177.673 177.774 -0.101 RESID 101 (L): CA 55.529 55.529 54.383 1.146 RESID 101 (L): CB 42.213 42.213 43.141 -0.928 RESID 101 (L): H 7.931 7.931 9.034 -1.103 N HA C CA CB H RESID 3 (F): 1.653 -0.219 -0.093 0.621 0.213 0.661 RESID 4 (N): 2.442 -0.401 -0.023 -0.046 -2.256 0.349 RESID 5 (L): 0.846 0.170 -0.362 0.747 -0.649 -0.227 RESID 6 (A): -0.446 -0.435 1.119 1.392 -1.075 0.292 RESID 7 (S): -2.514 -0.359 1.336 -0.193 -1.823 -0.571 RESID 8 (L): 0.719 -0.643 1.004 0.492 -0.513 -0.614 RESID 9 (N): -2.759 -0.442 0.983 -0.372 -0.874 -0.655 RESID 10 (E): 0.663 -1.381 0.403 1.464 -1.028 -0.313 RESID 11 (E): -1.350 -0.358 2.722 0.934 -0.176 -0.366 RESID 12 (M): 2.363 -0.139 0.032 1.511 -0.223 -0.083 RESID 13 (F): -1.143 0.022 1.221 -2.473 -1.510 0.022 RESID 14 (N): -2.085 -0.268 -0.174 -0.846 -1.935 -0.714 RESID 15 (V): 7.807 0.008 1.863 -0.600 -0.112 -0.621 RESID 16 (A): 3.767 -0.081 0.783 0.976 -1.150 0.566 RESID 17 (A): -3.483 -0.317 0.414 -0.222 -1.232 -1.000 RESID 18 (L): 0.089 -0.166 0.693 -0.325 -0.803 -0.659 RESID 19 (T): -5.829 -0.196 0.938 0.378 0.892 -0.020 RESID 20 (K): -2.830 0.310 1.427 -1.346 -0.716 -0.269 RESID 21 (R): 5.464 -0.452 0.233 2.212 0.325 0.428 RESID 22 (A): -4.245 -0.155 1.487 0.671 0.473 0.669 RESID 23 (D): -3.288 0.047 0.060 -0.902 0.807 -1.727 RESID 24 (A): 3.096 -0.069 -1.108 0.275 -0.343 -0.383 RESID 25 (K): -0.731 -0.155 -1.283 1.584 0.464 1.196 RESID 26 (K): -2.843 -0.226 0.549 0.746 -0.111 -0.017 RESID 27 (L): -1.301 0.266 -1.432 -0.354 -0.410 -0.439 RESID 28 (A): 1.387 -0.694 0.024 1.537 -2.003 0.569 RESID 29 (K): -5.815 -0.092 2.032 0.418 0.195 0.712 RESID 30 (Q): 3.047 -0.052 0.415 0.371 0.859 0.020 RESID 31 (L): -0.779 -0.453 1.060 1.248 -1.213 0.945 RESID 32 (M): -0.057 -0.225 0.795 -1.103 -0.698 0.288 RESID 33 (G): -3.905 ----- -0.503 0.442 ----- -0.351 RESID 34 (N): -4.208 0.201 -1.293 -1.129 0.462 -1.045 RESID 35 (D): -1.426 0.070 0.284 -0.300 -1.193 0.194 RESID 36 (K): -0.140 0.047 1.522 -0.499 1.069 -0.624 RESID 37 (L): 2.706 -0.469 -0.646 0.603 0.306 -0.119 RESID 38 (A): -1.315 -0.693 -3.077 0.068 -1.279 -0.357 RESID 39 (D): -4.785 -0.579 0.552 -0.327 -0.066 -0.869 RESID 40 (A): -1.523 -0.464 0.554 0.683 -1.536 -0.701 RESID 41 (A): 1.507 -1.055 -0.655 0.349 -1.863 -0.158 RESID 42 (Y): -2.007 -0.397 1.584 -2.573 -2.718 -0.820 RESID 43 (I): -0.761 0.243 0.586 3.657 2.587 0.254 RESID 44 (W): 0.929 -0.138 2.937 1.509 1.224 0.996 RESID 45 (W): 4.059 0.378 -0.542 -1.359 -0.040 2.344 RESID 46 (Q): 1.749 0.354 2.717 0.769 -1.327 0.294 RESID 47 (H): 1.329 0.071 -0.213 -5.209 -0.721 0.962 RESID 48 (N): 0.557 -0.260 -2.129 0.641 0.023 0.125 RESID 49 (R): -1.032 -0.160 -0.223 0.614 -0.921 -0.360 RESID 50 (V): 1.041 0.054 1.774 1.106 -2.001 0.639 RESID 51 (T): 2.343 0.248 0.569 0.544 0.840 0.628 RESID 52 (L): -7.694 -0.053 0.667 0.649 -1.219 0.163 RESID 53 (D): 0.712 0.247 1.440 0.839 -0.440 0.376 RESID 54 (Q): 1.790 ----- 1.957 0.810 -0.249 0.168 RESID 55 (I): 1.144 ----- -0.609 -2.377 -2.654 0.400 RESID 56 (D): 3.665 0.987 -0.335 1.761 1.911 0.655 RESID 57 (T): -0.104 0.141 0.700 2.962 -0.624 0.553 RESID 58 (F): 1.173 0.327 0.238 -1.279 -0.363 0.032 RESID 59 (L): 1.267 0.216 0.612 -0.338 -1.721 0.345 RESID 60 (K): 1.007 -0.255 -0.383 0.794 0.621 0.655 RESID 61 (L): 4.220 0.113 0.871 -0.271 0.716 0.187 RESID 62 (A): -1.067 -0.233 0.597 1.479 0.263 0.274 RESID 63 (S): -2.875 -1.209 -3.605 2.127 -2.071 0.211 RESID 67 (Q): 4.773 -0.020 0.214 0.558 -0.577 0.535 RESID 68 (G): -0.467 ----- 0.074 0.332 ----- 0.246 RESID 69 (A): -0.734 -0.093 0.837 0.718 -0.876 -0.466 RESID 70 (K): -2.024 -0.193 -1.378 0.703 ----- -0.637 RESID 71 (Y): -3.601 0.990 -1.263 -4.885 2.735 -0.531 RESID 72 (N): 4.948 0.266 -1.329 1.779 0.274 -0.009 RESID 73 (Q): -0.616 0.120 0.699 0.947 0.806 1.678 RESID 74 (I): 3.819 0.448 -0.229 0.381 0.842 0.454 RESID 75 (Y): -1.670 -0.521 0.080 2.137 -0.165 -0.975 RESID 76 (N): -3.041 0.047 1.195 -0.135 ----- 0.878 RESID 77 (S): 1.744 0.267 0.648 1.079 ----- 0.648 RESID 78 (Y): 2.179 -0.117 -0.088 -1.614 -1.580 0.120 RESID 79 (M): 0.041 -0.492 -0.150 1.961 0.511 0.567 RESID 80 (M): 0.825 0.075 1.543 0.063 -0.235 -0.284 RESID 81 (H): 3.488 -0.164 -0.670 1.008 -0.593 0.620 RESID 82 (L): -0.093 -0.222 0.700 0.240 0.196 0.156 RESID 83 (G): -0.275 ----- -0.315 -0.276 ----- 0.257 RESID 84 (L): 5.199 -0.147 0.805 0.534 1.516 0.060 RESID 85 (T): -2.643 -0.060 -0.491 -1.715 0.445 0.690 RESID 86 (G): -0.726 ----- -0.038 0.545 ----- -0.529 RESID 87 (Y): 0.002 -0.003 -1.208 -1.137 -0.174 -0.588 RESID 88 (E): 6.429 -0.234 -0.277 -0.255 -0.157 0.015 RESID 89 (P): ----- -0.194 0.725 0.256 -0.262 ----- RESID 90 (N): -1.294 -0.324 0.838 0.918 -1.538 0.109 RESID 91 (S): -0.072 -0.365 0.549 1.076 -0.754 -0.050 RESID 92 (S): -2.585 -0.298 0.811 0.515 0.190 -0.100 RESID 93 (S): 1.180 -0.208 2.407 1.045 -0.506 -0.064 RESID 94 (V): 3.898 -0.397 1.658 1.052 -1.592 -0.200 RESID 95 (D): 1.001 -0.122 0.519 1.186 -0.515 -0.140 RESID 96 (K): 1.701 0.079 0.140 -0.383 0.168 -0.074 RESID 97 (L): 3.856 -0.036 -0.668 -0.308 -0.083 0.510 RESID 98 (A): 1.902 -0.004 0.527 -0.199 -0.000 0.100 RESID 99 (A): 0.644 -0.341 2.817 1.287 -1.454 0.517 RESID 100 (A): -0.873 -0.217 2.908 1.145 -1.246 -0.100 RESID 101 (L): -1.269 -0.700 -0.101 1.146 -0.928 -1.103 DATA CS_STAT_INFO N RMS: 2.789 ppm Count: 96 Average Difference: -0.179 +/- 2.798 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 99 Average Difference: 0.123 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.212 ppm Count: 97 Average Difference: -0.369 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.353 ppm Count: 97 Average Difference: -0.284 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 90 Average Difference: 0.384 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 96 Average Difference: -0.060 +/- 0.616 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.138 118.138 119.047 -0.909 RESID 2 (N): HA 4.638 4.638 4.561 0.077 RESID 2 (N): C 174.541 174.541 174.074 0.467 RESID 2 (N): CA 53.194 53.194 53.603 -0.409 RESID 2 (N): CB 39.191 39.191 37.842 1.349 RESID 2 (N): H 8.331 8.331 8.635 -0.304 RESID 3 (F): N 121.233 121.233 117.400 3.833 RESID 3 (F): HA 4.418 4.418 4.652 -0.234 RESID 3 (F): C 174.939 174.939 175.507 -0.568 RESID 3 (F): CA 57.817 57.817 56.416 1.401 RESID 3 (F): CB 39.377 39.377 39.916 -0.539 RESID 3 (F): H 8.358 8.358 7.658 0.700 RESID 4 (N): N 121.091 121.091 117.580 3.511 RESID 4 (N): HA 4.614 4.614 4.479 0.135 RESID 4 (N): C 175.107 175.107 174.905 0.202 RESID 4 (N): CA 52.869 52.869 53.475 -0.606 RESID 4 (N): CB 38.853 38.853 37.362 1.491 RESID 4 (N): H 8.333 8.333 8.871 -0.538 RESID 5 (L): N 123.882 123.882 119.854 4.028 RESID 5 (L): HA 4.597 4.597 4.034 0.563 RESID 5 (L): C 177.372 177.372 178.198 -0.826 RESID 5 (L): CA 56.030 56.030 56.438 -0.408 RESID 5 (L): CB 41.775 41.775 41.669 0.106 RESID 5 (L): H 8.259 8.259 8.399 -0.140 RESID 6 (A): N 122.630 122.630 118.247 4.383 RESID 6 (A): HA 4.213 4.213 4.021 0.192 RESID 6 (A): C 178.088 178.088 177.515 0.573 RESID 6 (A): CA 53.201 53.201 52.552 0.649 RESID 6 (A): CB 18.533 18.533 17.843 0.690 RESID 6 (A): H 8.132 8.132 8.155 -0.023 RESID 7 (S): N 113.309 113.309 111.722 1.587 RESID 7 (S): HA 4.333 4.333 4.531 -0.198 RESID 7 (S): C 174.347 174.347 172.506 1.841 RESID 7 (S): CA 58.244 58.244 58.399 -0.155 RESID 7 (S): CB 63.655 63.655 64.106 -0.451 RESID 7 (S): H 7.866 7.866 7.706 0.160 RESID 8 (L): N 123.236 123.236 120.383 2.853 RESID 8 (L): HA 4.156 4.156 4.812 -0.656 RESID 8 (L): C 176.617 176.617 175.282 1.335 RESID 8 (L): CA 55.368 55.368 55.028 0.340 RESID 8 (L): CB 42.800 42.800 44.376 -1.576 RESID 8 (L): H 7.786 7.786 8.367 -0.581 RESID 9 (N): N 120.087 120.087 119.652 0.435 RESID 9 (N): HA 4.502 4.502 4.881 -0.379 RESID 9 (N): C 175.557 175.557 174.534 1.023 RESID 9 (N): CA 52.922 52.922 53.035 -0.113 RESID 9 (N): CB 38.529 38.529 39.871 -1.342 RESID 9 (N): H 8.127 8.127 8.709 -0.582 RESID 10 (E): N 121.943 121.943 119.684 2.259 RESID 10 (E): HA 3.419 3.419 4.698 -1.279 RESID 10 (E): C 176.176 176.176 176.324 -0.148 RESID 10 (E): CA 58.261 58.261 57.562 0.699 RESID 10 (E): CB 29.371 29.371 29.973 -0.602 RESID 10 (E): H 8.479 8.479 8.403 0.076 RESID 11 (E): N 117.932 117.932 116.098 1.834 RESID 11 (E): HA 3.893 3.893 4.322 -0.429 RESID 11 (E): C 178.292 178.292 176.096 2.196 RESID 11 (E): CA 57.418 57.418 56.525 0.893 RESID 11 (E): CB 28.967 28.967 28.543 0.424 RESID 11 (E): H 7.876 7.876 8.373 -0.497 RESID 12 (M): N 118.969 118.969 117.295 1.674 RESID 12 (M): HA 3.810 3.810 3.909 -0.099 RESID 12 (M): C 175.419 175.419 174.981 0.438 RESID 12 (M): CA 57.481 57.481 55.570 1.911 RESID 12 (M): CB 32.160 32.160 31.884 0.276 RESID 12 (M): H 7.524 7.524 7.404 0.120 RESID 13 (F): N 113.294 113.294 113.314 -0.020 RESID 13 (F): HA 4.463 4.463 4.445 0.018 RESID 13 (F): C 176.009 176.009 174.764 1.245 RESID 13 (F): CA 54.932 54.932 57.338 -2.406 RESID 13 (F): CB 37.856 37.856 39.160 -1.304 RESID 13 (F): H 6.975 6.975 6.687 0.288 RESID 14 (N): N 116.706 116.706 119.474 -2.768 RESID 14 (N): HA 4.778 4.778 5.020 -0.242 RESID 14 (N): C 176.202 176.202 176.644 -0.442 RESID 14 (N): CA 52.333 52.333 53.758 -1.425 RESID 14 (N): CB 36.421 36.421 38.133 -1.712 RESID 14 (N): H 7.211 7.211 8.196 -0.985 RESID 15 (V): N 121.352 121.352 114.450 6.902 RESID 15 (V): HA 3.642 3.642 3.637 0.005 RESID 15 (V): C 177.523 177.523 175.997 1.526 RESID 15 (V): CA 63.407 63.407 64.414 -1.007 RESID 15 (V): CB 31.120 31.120 30.559 0.561 RESID 15 (V): H 7.971 7.971 8.924 -0.953 RESID 16 (A): N 124.345 124.345 119.927 4.418 RESID 16 (A): HA 4.170 4.170 4.389 -0.219 RESID 16 (A): C 178.288 178.288 177.635 0.653 RESID 16 (A): CA 54.170 54.170 53.016 1.154 RESID 16 (A): CB 17.945 17.945 19.126 -1.181 RESID 16 (A): H 8.414 8.414 7.977 0.437 RESID 17 (A): N 116.960 116.960 120.369 -3.409 RESID 17 (A): HA 4.309 4.309 4.625 -0.316 RESID 17 (A): C 177.660 177.660 177.279 0.381 RESID 17 (A): CA 51.666 51.666 51.892 -0.226 RESID 17 (A): CB 19.331 19.331 20.547 -1.216 RESID 17 (A): H 7.099 7.099 8.107 -1.008 RESID 18 (L): N 119.640 119.640 119.945 -0.305 RESID 18 (L): HA 4.479 4.479 4.635 -0.156 RESID 18 (L): C 176.424 176.424 175.892 0.532 RESID 18 (L): CA 54.960 54.960 55.208 -0.248 RESID 18 (L): CB 42.000 42.000 42.840 -0.840 RESID 18 (L): H 7.256 7.256 7.839 -0.583 RESID 19 (T): N 110.240 110.240 115.242 -5.002 RESID 19 (T): HA 4.389 4.389 4.546 -0.157 RESID 19 (T): C 174.905 174.905 174.128 0.777 RESID 19 (T): CA 61.970 61.970 61.799 0.171 RESID 19 (T): CB 70.500 70.500 70.585 -0.085 RESID 19 (T): H 8.319 8.319 8.250 0.069 RESID 20 (K): N 121.645 121.645 124.057 -2.412 RESID 20 (K): HA 4.724 4.724 4.353 0.371 RESID 20 (K): C 177.100 177.100 176.885 0.215 RESID 20 (K): CA 54.890 54.890 56.656 -1.766 RESID 20 (K): CB 33.700 33.700 35.346 -1.646 RESID 20 (K): H 7.854 7.854 8.433 -0.579 RESID 21 (R): N 126.200 126.200 122.393 3.807 RESID 21 (R): HA 3.831 3.831 4.107 -0.276 RESID 21 (R): C 178.431 178.431 176.910 1.521 RESID 21 (R): CA 60.280 60.280 58.600 1.679 RESID 21 (R): CB 30.600 30.600 30.200 0.400 RESID 21 (R): H 9.171 9.171 8.650 0.521 RESID 22 (A): N 118.555 118.555 123.318 -4.763 RESID 22 (A): HA 4.053 4.053 4.155 -0.102 RESID 22 (A): C 180.573 180.573 179.240 1.333 RESID 22 (A): CA 55.480 55.480 54.425 1.055 RESID 22 (A): CB 18.700 18.700 18.371 0.329 RESID 22 (A): H 8.982 8.982 8.099 0.883 RESID 23 (D): N 116.363 116.363 119.049 -2.686 RESID 23 (D): HA 4.455 4.455 4.395 0.060 RESID 23 (D): C 178.418 178.418 178.313 0.105 RESID 23 (D): CA 56.697 56.697 57.198 -0.501 RESID 23 (D): CB 41.260 41.260 40.452 0.808 RESID 23 (D): H 6.880 6.880 8.534 -1.654 RESID 24 (A): N 124.072 124.072 121.023 3.049 RESID 24 (A): HA 4.307 4.307 4.389 -0.082 RESID 24 (A): C 178.301 178.301 179.759 -1.458 RESID 24 (A): CA 55.376 55.376 55.216 0.160 RESID 24 (A): CB 17.900 17.900 18.505 -0.605 RESID 24 (A): H 7.882 7.882 7.789 0.093 RESID 25 (K): N 118.064 118.064 117.505 0.559 RESID 25 (K): HA 3.748 3.748 4.021 -0.273 RESID 25 (K): C 177.149 177.149 178.565 -1.416 RESID 25 (K): CA 60.613 60.613 59.188 1.425 RESID 25 (K): CB 32.433 32.433 32.224 0.209 RESID 25 (K): H 8.799 8.799 7.970 0.829 RESID 26 (K): N 116.995 116.995 120.199 -3.204 RESID 26 (K): HA 3.919 3.919 4.162 -0.243 RESID 26 (K): C 179.262 179.262 178.838 0.424 RESID 26 (K): CA 59.980 59.980 58.975 1.005 RESID 26 (K): CB 32.370 32.370 32.198 0.172 RESID 26 (K): H 7.507 7.507 7.700 -0.193 RESID 27 (L): N 118.319 118.319 120.368 -2.049 RESID 27 (L): HA 4.387 4.387 4.089 0.298 RESID 27 (L): C 178.187 178.187 179.153 -0.966 RESID 27 (L): CA 57.928 57.928 58.035 -0.107 RESID 27 (L): CB 40.941 40.941 42.249 -1.308 RESID 27 (L): H 7.359 7.359 8.514 -1.155 RESID 28 (A): N 121.257 121.257 119.678 1.579 RESID 28 (A): HA 3.677 3.677 4.338 -0.661 RESID 28 (A): C 179.000 179.000 178.914 0.086 RESID 28 (A): CA 56.364 56.364 54.781 1.583 RESID 28 (A): CB 16.138 16.138 17.898 -1.760 RESID 28 (A): H 8.571 8.571 8.112 0.459 RESID 29 (K): N 114.495 114.495 119.919 -5.424 RESID 29 (K): HA 3.834 3.834 3.956 -0.122 RESID 29 (K): C 180.597 180.597 179.344 1.253 RESID 29 (K): CA 60.073 60.073 59.398 0.675 RESID 29 (K): CB 32.334 32.334 32.210 0.124 RESID 29 (K): H 8.312 8.312 7.714 0.598 RESID 30 (Q): N 119.983 119.983 117.842 2.141 RESID 30 (Q): HA 4.120 4.120 4.165 -0.045 RESID 30 (Q): C 179.114 179.114 178.250 0.864 RESID 30 (Q): CA 59.063 59.063 58.587 0.476 RESID 30 (Q): CB 29.010 29.010 28.159 0.851 RESID 30 (Q): H 7.793 7.793 7.761 0.032 RESID 31 (L): N 117.633 117.633 119.479 -1.846 RESID 31 (L): HA 3.927 3.927 4.325 -0.398 RESID 31 (L): C 178.747 178.747 177.978 0.769 RESID 31 (L): CA 57.608 57.608 56.715 0.893 RESID 31 (L): CB 41.099 41.099 42.397 -1.298 RESID 31 (L): H 8.348 8.348 7.268 1.080 RESID 32 (M): N 115.087 115.087 114.469 0.618 RESID 32 (M): HA 4.291 4.291 4.568 -0.277 RESID 32 (M): C 178.337 178.337 176.831 1.506 RESID 32 (M): CA 56.190 56.190 56.308 -0.118 RESID 32 (M): CB 33.237 33.237 32.925 0.312 RESID 32 (M): H 8.083 8.083 8.015 0.068 RESID 33 (G): N 102.979 102.979 108.319 -5.340 RESID 33 (G): C 173.716 173.716 174.118 -0.402 RESID 33 (G): CA 45.341 45.341 45.119 0.222 RESID 33 (G): H 7.514 7.514 7.538 -0.024 RESID 34 (N): N 117.931 117.931 122.235 -4.304 RESID 34 (N): HA 4.911 4.911 4.817 0.094 RESID 34 (N): C 173.721 173.721 175.582 -1.861 RESID 34 (N): CA 52.465 52.465 53.538 -1.073 RESID 34 (N): CB 39.303 39.303 38.947 0.356 RESID 34 (N): H 7.176 7.176 8.271 -1.095 RESID 35 (D): N 125.367 125.367 126.840 -1.473 RESID 35 (D): HA 4.396 4.396 4.329 0.067 RESID 35 (D): C 177.810 177.810 177.574 0.236 RESID 35 (D): CA 57.193 57.193 57.982 -0.789 RESID 35 (D): CB 40.007 40.007 40.850 -0.843 RESID 35 (D): H 8.857 8.857 8.762 0.095 RESID 36 (K): N 119.269 119.269 119.911 -0.642 RESID 36 (K): HA 4.146 4.146 4.143 0.003 RESID 36 (K): C 179.704 179.704 178.019 1.685 RESID 36 (K): CA 58.391 58.391 58.476 -0.085 RESID 36 (K): CB 31.904 31.904 30.892 1.012 RESID 36 (K): H 7.972 7.972 8.506 -0.534 RESID 37 (L): N 122.961 122.961 120.966 1.995 RESID 37 (L): HA 3.938 3.938 4.364 -0.426 RESID 37 (L): C 177.699 177.699 178.351 -0.652 RESID 37 (L): CA 56.863 56.863 56.354 0.509 RESID 37 (L): CB 42.072 42.072 41.806 0.266 RESID 37 (L): H 7.370 7.370 7.330 0.040 RESID 38 (A): N 120.603 120.603 121.535 -0.932 RESID 38 (A): HA 3.270 3.270 3.889 -0.619 RESID 38 (A): C 176.450 176.450 179.555 -3.105 RESID 38 (A): CA 55.268 55.268 55.305 -0.037 RESID 38 (A): CB 16.619 16.619 17.943 -1.324 RESID 38 (A): H 7.918 7.918 8.465 -0.547 RESID 39 (D): N 113.981 113.981 119.370 -5.389 RESID 39 (D): HA 4.082 4.082 4.582 -0.500 RESID 39 (D): C 178.258 178.258 177.998 0.260 RESID 39 (D): CA 57.308 57.308 57.531 -0.223 RESID 39 (D): CB 40.859 40.859 40.741 0.118 RESID 39 (D): H 7.594 7.594 8.341 -0.747 RESID 40 (A): N 119.475 119.475 120.508 -1.033 RESID 40 (A): HA 3.831 3.831 4.321 -0.490 RESID 40 (A): C 179.459 179.459 178.926 0.533 RESID 40 (A): CA 54.590 54.590 53.941 0.649 RESID 40 (A): CB 17.241 17.241 18.599 -1.358 RESID 40 (A): H 6.934 6.934 7.623 -0.689 RESID 41 (A): N 124.918 124.918 123.393 1.525 RESID 41 (A): HA 1.920 1.920 3.076 -1.156 RESID 41 (A): C 177.309 177.309 177.981 -0.672 RESID 41 (A): CA 54.473 54.473 54.154 0.319 RESID 41 (A): CB 16.412 16.412 18.259 -1.847 RESID 41 (A): H 7.384 7.384 7.659 -0.275 RESID 42 (Y): N 115.340 115.340 117.296 -1.956 RESID 42 (Y): HA 4.164 4.164 4.512 -0.348 RESID 42 (Y): C 179.228 179.228 177.599 1.629 RESID 42 (Y): CA 58.300 58.300 60.836 -2.536 RESID 42 (Y): CB 35.365 35.365 38.082 -2.717 RESID 42 (Y): H 7.639 7.639 8.463 -0.824 RESID 43 (I): N 117.754 117.754 118.043 -0.289 RESID 43 (I): HA 3.839 3.839 3.592 0.247 RESID 43 (I): C 178.090 178.090 177.108 0.982 RESID 43 (I): CA 64.721 64.721 60.858 3.863 RESID 43 (I): CB 39.511 39.511 36.955 2.556 RESID 43 (I): H 7.321 7.321 7.070 0.251 RESID 44 (W): N 124.439 124.439 123.656 0.783 RESID 44 (W): HA 4.049 4.049 4.311 -0.262 RESID 44 (W): C 181.073 181.073 178.215 2.858 RESID 44 (W): CA 63.008 63.008 61.107 1.901 RESID 44 (W): CB 30.286 30.286 29.430 0.856 RESID 44 (W): H 8.016 8.016 7.432 0.584 RESID 45 (W): N 121.640 121.640 118.558 3.082 RESID 45 (W): HA 4.537 4.537 4.533 0.004 RESID 45 (W): C 178.515 178.515 179.274 -0.759 RESID 45 (W): CA 58.862 58.862 59.902 -1.040 RESID 45 (W): CB 28.572 28.572 28.482 0.090 RESID 45 (W): H 10.044 10.044 7.928 2.116 RESID 46 (Q): N 120.394 120.394 118.524 1.870 RESID 46 (Q): HA 4.276 4.276 3.953 0.323 RESID 46 (Q): C 180.992 180.992 178.393 2.599 RESID 46 (Q): CA 59.809 59.809 58.986 0.823 RESID 46 (Q): CB 26.732 26.732 28.079 -1.347 RESID 46 (Q): H 8.652 8.652 8.353 0.299 RESID 47 (H): N 118.999 118.999 118.731 0.268 RESID 47 (H): HA 4.304 4.304 4.263 0.041 RESID 47 (H): C 175.745 175.745 175.936 -0.191 RESID 47 (H): CA 53.405 53.405 57.764 -4.359 RESID 47 (H): CB 28.839 28.839 29.711 -0.872 RESID 47 (H): H 8.640 8.640 7.817 0.823 RESID 48 (N): N 115.577 115.577 115.021 0.556 RESID 48 (N): HA 4.387 4.387 4.707 -0.320 RESID 48 (N): C 172.379 172.379 173.912 -1.533 RESID 48 (N): CA 53.783 53.783 52.638 1.145 RESID 48 (N): CB 38.582 38.582 38.201 0.381 RESID 48 (N): H 7.851 7.851 7.566 0.285 RESID 49 (R): N 114.746 114.746 116.622 -1.876 RESID 49 (R): HA 3.837 3.837 4.010 -0.173 RESID 49 (R): C 175.105 175.105 175.423 -0.318 RESID 49 (R): CA 57.252 57.252 56.947 0.305 RESID 49 (R): CB 26.100 26.100 27.484 -1.384 RESID 49 (R): H 7.790 7.790 8.089 -0.299 RESID 50 (V): N 120.612 120.612 119.808 0.804 RESID 50 (V): HA 4.169 4.169 4.151 0.018 RESID 50 (V): C 178.261 178.261 175.638 2.623 RESID 50 (V): CA 63.272 63.272 62.251 1.021 RESID 50 (V): CB 31.060 31.060 33.532 -2.472 RESID 50 (V): H 8.556 8.556 7.789 0.767 RESID 51 (T): N 122.788 122.788 121.173 1.615 RESID 51 (T): HA 4.761 4.761 4.591 0.170 RESID 51 (T): C 176.097 176.097 175.437 0.660 RESID 51 (T): CA 60.823 60.823 59.983 0.840 RESID 51 (T): CB 71.497 71.497 70.795 0.702 RESID 51 (T): H 8.706 8.706 8.210 0.496 RESID 52 (L): N 120.755 120.755 128.409 -7.654 RESID 52 (L): HA 3.996 3.996 4.020 -0.024 RESID 52 (L): C 179.154 179.154 178.288 0.866 RESID 52 (L): CA 58.472 58.472 57.766 0.706 RESID 52 (L): CB 40.238 40.238 41.455 -1.217 RESID 52 (L): H 8.990 8.990 8.859 0.131 RESID 53 (D): N 117.391 117.391 116.973 0.418 RESID 53 (D): HA 4.547 4.547 4.310 0.237 RESID 53 (D): C 178.795 178.795 177.329 1.466 RESID 53 (D): CA 57.267 57.267 56.491 0.776 RESID 53 (D): CB 40.462 40.462 41.040 -0.578 RESID 53 (D): H 8.204 8.204 7.965 0.239 RESID 54 (Q): N 119.886 119.886 118.109 1.777 RESID 54 (Q): C 179.913 179.913 177.906 2.007 RESID 54 (Q): CA 59.022 59.022 58.044 0.978 RESID 54 (Q): CB 29.100 29.100 29.249 -0.149 RESID 54 (Q): H 7.761 7.761 7.604 0.157 RESID 55 (I): N 121.501 121.501 120.720 0.781 RESID 55 (I): C 177.425 177.425 178.044 -0.619 RESID 55 (I): CA 61.603 61.603 64.260 -2.658 RESID 55 (I): CB 33.900 33.900 36.381 -2.481 RESID 55 (I): H 7.864 7.864 7.505 0.359 RESID 56 (D): N 122.017 122.017 118.249 3.768 RESID 56 (D): HA 4.337 4.337 3.217 1.120 RESID 56 (D): C 177.692 177.692 178.413 -0.721 RESID 56 (D): CA 58.337 58.337 56.847 1.490 RESID 56 (D): CB 42.299 42.299 40.233 2.066 RESID 56 (D): H 8.840 8.840 8.339 0.501 RESID 57 (T): N 114.652 114.652 114.920 -0.268 RESID 57 (T): HA 4.239 4.239 4.111 0.128 RESID 57 (T): C 176.138 176.138 175.762 0.376 RESID 57 (T): CA 67.433 67.433 64.777 2.656 RESID 57 (T): CB 68.636 68.636 68.976 -0.340 RESID 57 (T): H 8.148 8.148 7.482 0.666 RESID 58 (F): N 124.453 124.453 123.960 0.493 RESID 58 (F): HA 4.598 4.598 4.225 0.373 RESID 58 (F): C 176.122 176.122 176.133 -0.011 RESID 58 (F): CA 59.150 59.150 60.740 -1.590 RESID 58 (F): CB 38.571 38.571 38.622 -0.051 RESID 58 (F): H 7.650 7.650 7.520 0.130 RESID 59 (L): N 120.652 120.652 119.212 1.440 RESID 59 (L): HA 3.423 3.423 3.212 0.211 RESID 59 (L): C 179.603 179.603 178.558 1.045 RESID 59 (L): CA 57.710 57.710 58.064 -0.354 RESID 59 (L): CB 39.800 39.800 41.594 -1.794 RESID 59 (L): H 8.543 8.543 8.299 0.244 RESID 60 (K): N 119.870 119.870 118.864 1.006 RESID 60 (K): HA 3.563 3.563 3.838 -0.275 RESID 60 (K): C 178.258 178.258 179.208 -0.950 RESID 60 (K): CA 59.797 59.797 58.894 0.903 RESID 60 (K): CB 32.464 32.464 31.876 0.588 RESID 60 (K): H 8.105 8.105 7.289 0.816 RESID 61 (L): N 120.600 120.600 116.337 4.263 RESID 61 (L): HA 4.117 4.117 4.007 0.110 RESID 61 (L): C 178.029 178.029 176.947 1.082 RESID 61 (L): CA 56.880 56.880 57.340 -0.460 RESID 61 (L): CB 42.059 42.059 41.464 0.595 RESID 61 (L): H 7.496 7.496 7.390 0.106 RESID 62 (A): N 118.900 118.900 118.829 0.071 RESID 62 (A): HA 3.901 3.901 4.150 -0.249 RESID 62 (A): C 178.505 178.505 177.504 1.001 RESID 62 (A): CA 54.603 54.603 52.864 1.739 RESID 62 (A): CB 19.400 19.400 19.720 -0.320 RESID 62 (A): H 7.827 7.827 7.481 0.346 RESID 63 (S): N 111.351 111.351 113.934 -2.583 RESID 63 (S): HA 3.390 3.390 4.515 -1.125 RESID 63 (S): C 170.257 170.257 174.198 -3.941 RESID 63 (S): CA 59.687 59.687 57.066 2.621 RESID 63 (S): CB 62.300 62.300 64.744 -2.444 RESID 63 (S): H 7.839 7.839 7.786 0.053 RESID 67 (Q): N 122.300 122.300 118.427 3.873 RESID 67 (Q): HA 4.009 4.009 4.001 0.008 RESID 67 (Q): C 176.000 176.000 176.167 -0.167 RESID 67 (Q): CA 56.950 56.950 56.764 0.186 RESID 67 (Q): CB 26.500 26.500 27.142 -0.642 RESID 67 (Q): H 8.201 8.201 7.942 0.259 RESID 68 (G): N 105.200 105.200 104.205 0.995 RESID 68 (G): C 174.914 174.914 174.570 0.344 RESID 68 (G): CA 45.622 45.622 45.389 0.233 RESID 68 (G): H 8.512 8.512 8.148 0.364 RESID 69 (A): N 125.585 125.585 126.128 -0.543 RESID 69 (A): HA 4.020 4.020 4.076 -0.056 RESID 69 (A): C 180.176 180.176 178.982 1.194 RESID 69 (A): CA 55.000 55.000 54.400 0.600 RESID 69 (A): CB 18.200 18.200 19.024 -0.824 RESID 69 (A): H 8.046 8.046 8.385 -0.339 RESID 70 (K): N 116.500 116.500 117.572 -1.072 RESID 70 (K): HA 3.923 3.923 4.094 -0.171 RESID 70 (K): C 176.800 176.800 178.009 -1.209 RESID 70 (K): CA 58.530 58.530 57.903 0.627 RESID 70 (K): H 7.928 7.928 8.548 -0.620 RESID 71 (Y): N 116.400 116.400 120.121 -3.721 RESID 71 (Y): HA 5.173 5.173 4.198 0.975 RESID 71 (Y): C 175.800 175.800 176.743 -0.943 RESID 71 (Y): CA 55.810 55.810 60.506 -4.696 RESID 71 (Y): CB 40.500 40.500 37.973 2.527 RESID 71 (Y): H 7.465 7.465 8.102 -0.637 RESID 72 (N): N 120.200 120.200 115.929 4.271 RESID 72 (N): HA 4.421 4.421 4.034 0.387 RESID 72 (N): C 176.000 176.000 177.070 -1.070 RESID 72 (N): CA 56.600 56.600 53.955 2.645 RESID 72 (N): CB 38.690 38.690 38.206 0.484 RESID 72 (N): H 7.675 7.675 7.650 0.025 RESID 73 (Q): N 119.800 119.800 120.183 -0.383 RESID 73 (Q): HA 4.212 4.212 4.089 0.123 RESID 73 (Q): C 178.600 178.600 177.934 0.666 RESID 73 (Q): CA 59.610 59.610 58.969 0.641 RESID 73 (Q): CB 29.460 29.460 28.647 0.813 RESID 73 (Q): H 9.111 9.111 7.277 1.834 RESID 74 (I): N 119.200 119.200 115.731 3.469 RESID 74 (I): HA 4.409 4.409 3.953 0.456 RESID 74 (I): C 177.100 177.100 177.016 0.084 RESID 74 (I): CA 63.410 63.410 62.940 0.470 RESID 74 (I): CB 37.700 37.700 37.128 0.572 RESID 74 (I): H 7.944 7.944 7.491 0.453 RESID 75 (Y): N 119.600 119.600 121.091 -1.491 RESID 75 (Y): HA 3.891 3.891 4.389 -0.498 RESID 75 (Y): C 176.800 176.800 176.730 0.070 RESID 75 (Y): CA 62.650 62.650 60.448 2.202 RESID 75 (Y): CB 38.950 38.950 39.171 -0.221 RESID 75 (Y): H 6.718 6.718 7.685 -0.967 RESID 76 (N): N 115.900 115.900 119.058 -3.158 RESID 76 (N): HA 4.385 4.385 4.297 0.088 RESID 76 (N): C 178.600 178.600 177.048 1.552 RESID 76 (N): CA 56.310 56.310 56.296 0.014 RESID 76 (N): H 8.901 8.901 8.004 0.897 RESID 77 (S): N 117.000 117.000 115.981 1.019 RESID 77 (S): HA 4.219 4.219 3.912 0.307 RESID 77 (S): C 176.800 176.800 176.346 0.454 RESID 77 (S): CA 62.600 62.600 61.063 1.537 RESID 77 (S): H 8.512 8.512 7.769 0.743 RESID 78 (Y): N 125.400 125.400 122.744 2.656 RESID 78 (Y): HA 4.379 4.379 4.533 -0.154 RESID 78 (Y): C 176.600 176.600 176.814 -0.214 RESID 78 (Y): CA 59.800 59.800 61.142 -1.342 RESID 78 (Y): CB 37.200 37.200 38.777 -1.577 RESID 78 (Y): H 8.299 8.299 8.095 0.204 RESID 79 (M): N 118.400 118.400 118.616 -0.216 RESID 79 (M): HA 3.421 3.421 3.804 -0.383 RESID 79 (M): C 178.400 178.400 178.692 -0.292 RESID 79 (M): CA 60.400 60.400 59.248 1.152 RESID 79 (M): CB 32.750 32.750 32.740 0.010 RESID 79 (M): H 8.264 8.264 7.648 0.616 RESID 80 (M): N 117.172 117.172 117.910 -0.738 RESID 80 (M): HA 4.136 4.136 4.148 -0.012 RESID 80 (M): C 179.418 179.418 177.413 2.005 RESID 80 (M): CA 58.419 58.419 58.943 -0.524 RESID 80 (M): CB 32.400 32.400 32.530 -0.130 RESID 80 (M): H 7.907 7.907 8.207 -0.300 RESID 81 (H): N 121.510 121.510 118.645 2.865 RESID 81 (H): HA 4.123 4.123 4.251 -0.128 RESID 81 (H): C 177.339 177.339 177.697 -0.358 RESID 81 (H): CA 60.130 60.130 58.334 1.796 RESID 81 (H): CB 29.556 29.556 30.072 -0.516 RESID 81 (H): H 8.115 8.115 7.383 0.732 RESID 82 (L): N 117.015 117.015 117.109 -0.094 RESID 82 (L): HA 3.856 3.856 4.008 -0.152 RESID 82 (L): C 178.330 178.330 177.765 0.565 RESID 82 (L): CA 56.000 56.000 55.960 0.040 RESID 82 (L): CB 42.503 42.503 41.740 0.763 RESID 82 (L): H 7.979 7.979 7.798 0.181 RESID 83 (G): N 106.661 106.661 107.231 -0.570 RESID 83 (G): C 174.964 174.964 175.027 -0.063 RESID 83 (G): CA 45.799 45.799 45.748 0.051 RESID 83 (G): H 7.755 7.755 7.783 -0.028 RESID 84 (L): N 120.273 120.273 114.782 5.491 RESID 84 (L): HA 4.399 4.399 4.808 -0.409 RESID 84 (L): C 177.302 177.302 177.436 -0.134 RESID 84 (L): CA 55.048 55.048 53.286 1.762 RESID 84 (L): CB 42.662 42.662 41.941 0.720 RESID 84 (L): H 7.568 7.568 7.675 -0.107 RESID 85 (T): N 111.602 111.602 115.694 -4.092 RESID 85 (T): HA 4.291 4.291 4.503 -0.212 RESID 85 (T): C 175.115 175.115 175.646 -0.531 RESID 85 (T): CA 62.122 62.122 63.080 -0.957 RESID 85 (T): CB 69.882 69.882 69.384 0.498 RESID 85 (T): H 8.005 8.005 7.840 0.165 RESID 86 (G): N 110.816 110.816 110.931 -0.115 RESID 86 (G): C 173.491 173.491 174.040 -0.549 RESID 86 (G): CA 45.335 45.335 44.839 0.496 RESID 86 (G): H 8.246 8.246 8.878 -0.632 RESID 87 (Y): N 119.845 119.845 120.057 -0.212 RESID 87 (Y): HA 4.505 4.505 4.423 0.082 RESID 87 (Y): C 175.166 175.166 176.582 -1.416 RESID 87 (Y): CA 58.010 58.010 59.832 -1.822 RESID 87 (Y): CB 39.058 39.058 39.432 -0.374 RESID 87 (Y): H 7.935 7.935 8.426 -0.491 RESID 88 (E): N 125.299 125.299 118.520 6.779 RESID 88 (E): HA 4.517 4.517 4.793 -0.276 RESID 88 (E): C 174.024 174.024 174.470 -0.446 RESID 88 (E): CA 53.851 53.851 53.563 0.288 RESID 88 (E): CB 30.050 30.050 30.201 -0.151 RESID 88 (E): H 8.205 8.205 8.388 -0.183 RESID 89 (P): HA 4.302 4.302 4.601 -0.299 RESID 89 (P): C 176.800 176.800 175.942 0.858 RESID 89 (P): CA 63.237 63.237 62.904 0.333 RESID 89 (P): CB 32.100 32.100 32.303 -0.203 RESID 90 (N): N 118.411 118.411 117.570 0.841 RESID 90 (N): HA 4.658 4.658 4.743 -0.085 RESID 90 (N): C 175.462 175.462 173.856 1.606 RESID 90 (N): CA 53.497 53.497 52.565 0.933 RESID 90 (N): CB 38.809 38.809 39.832 -1.023 RESID 90 (N): H 8.649 8.649 8.318 0.331 RESID 91 (S): N 116.049 116.049 118.800 -2.751 RESID 91 (S): HA 4.396 4.396 4.759 -0.363 RESID 91 (S): C 174.844 174.844 174.032 0.812 RESID 91 (S): CA 58.769 58.769 58.641 0.129 RESID 91 (S): CB 63.927 63.927 63.688 0.238 RESID 91 (S): H 8.255 8.255 8.673 -0.418 RESID 92 (S): N 117.736 117.736 119.226 -1.490 RESID 92 (S): HA 4.414 4.414 4.651 -0.237 RESID 92 (S): C 174.749 174.749 172.757 1.992 RESID 92 (S): CA 58.651 58.651 58.661 -0.010 RESID 92 (S): CB 63.952 63.952 63.955 -0.003 RESID 92 (S): H 8.399 8.399 8.582 -0.183 RESID 93 (S): N 117.731 117.731 121.687 -3.956 RESID 93 (S): HA 4.437 4.437 4.826 -0.389 RESID 93 (S): C 174.918 174.918 172.788 2.130 RESID 93 (S): CA 58.696 58.696 57.711 0.986 RESID 93 (S): CB 63.822 63.822 64.963 -1.141 RESID 93 (S): H 8.308 8.308 8.254 0.054 RESID 94 (V): N 121.028 121.028 119.391 1.637 RESID 94 (V): HA 4.020 4.020 4.492 -0.472 RESID 94 (V): C 176.301 176.301 175.077 1.224 RESID 94 (V): CA 63.176 63.176 61.799 1.377 RESID 94 (V): CB 32.797 32.797 32.758 0.039 RESID 94 (V): H 8.026 8.026 8.273 -0.247 RESID 95 (D): N 122.997 122.997 125.990 -2.993 RESID 95 (D): HA 4.537 4.537 4.756 -0.219 RESID 95 (D): C 176.937 176.937 177.000 -0.063 RESID 95 (D): CA 54.806 54.806 54.975 -0.169 RESID 95 (D): CB 41.014 41.014 42.224 -1.210 RESID 95 (D): H 8.274 8.274 8.856 -0.582 RESID 96 (K): N 121.796 121.796 121.283 0.513 RESID 96 (K): HA 4.163 4.163 4.079 0.084 RESID 96 (K): C 177.534 177.534 177.607 -0.073 RESID 96 (K): CA 57.500 57.500 59.042 -1.542 RESID 96 (K): CB 32.171 32.171 32.270 -0.099 RESID 96 (K): H 8.159 8.159 8.252 -0.093 RESID 97 (L): N 121.703 121.703 117.216 4.487 RESID 97 (L): HA 4.216 4.216 4.019 0.197 RESID 97 (L): C 177.892 177.892 179.009 -1.117 RESID 97 (L): CA 56.024 56.024 57.123 -1.099 RESID 97 (L): CB 41.755 41.755 41.258 0.497 RESID 97 (L): H 8.097 8.097 7.956 0.141 RESID 98 (A): N 123.261 123.261 121.555 1.706 RESID 98 (A): HA 4.158 4.158 4.165 -0.007 RESID 98 (A): C 178.590 178.590 177.837 0.753 RESID 98 (A): CA 53.201 53.201 53.103 0.098 RESID 98 (A): CB 18.643 18.643 18.863 -0.220 RESID 98 (A): H 7.998 7.998 7.801 0.197 RESID 99 (A): N 121.686 121.686 122.050 -0.364 RESID 99 (A): HA 4.173 4.173 4.291 -0.118 RESID 99 (A): C 178.303 178.303 176.040 2.263 RESID 99 (A): CA 53.182 53.182 52.727 0.454 RESID 99 (A): CB 18.638 18.638 18.932 -0.294 RESID 99 (A): H 8.009 8.009 7.820 0.189 RESID 100 (A): N 121.570 121.570 124.548 -2.978 RESID 100 (A): HA 4.218 4.218 4.537 -0.319 RESID 100 (A): C 178.276 178.276 176.055 2.221 RESID 100 (A): CA 52.889 52.889 51.489 1.400 RESID 100 (A): CB 18.756 18.756 20.541 -1.784 RESID 100 (A): H 7.950 7.950 8.091 -0.141 RESID 101 (L): N 120.160 120.160 119.605 0.555 RESID 101 (L): HA 4.223 4.223 5.111 -0.888 RESID 101 (L): C 177.673 177.673 177.508 0.165 RESID 101 (L): CA 55.529 55.529 54.352 1.177 RESID 101 (L): CB 42.213 42.213 42.033 0.180 RESID 101 (L): H 7.931 7.931 9.080 -1.149 N HA C CA CB H RESID 3 (F): 3.833 -0.234 -0.568 1.401 -0.539 0.700 RESID 4 (N): 3.511 0.135 0.202 -0.606 1.491 -0.538 RESID 5 (L): 4.028 0.563 -0.826 -0.408 0.106 -0.140 RESID 6 (A): 4.383 0.192 0.573 0.649 0.690 -0.023 RESID 7 (S): 1.587 -0.198 1.841 -0.155 -0.451 0.160 RESID 8 (L): 2.853 -0.656 1.335 0.340 -1.576 -0.581 RESID 9 (N): 0.435 -0.379 1.023 -0.113 -1.342 -0.582 RESID 10 (E): 2.259 -1.279 -0.148 0.699 -0.602 0.076 RESID 11 (E): 1.834 -0.429 2.196 0.893 0.424 -0.497 RESID 12 (M): 1.674 -0.099 0.438 1.911 0.276 0.120 RESID 13 (F): -0.020 0.018 1.245 -2.406 -1.304 0.288 RESID 14 (N): -2.768 -0.242 -0.442 -1.425 -1.712 -0.985 RESID 15 (V): 6.902 0.005 1.526 -1.007 0.561 -0.953 RESID 16 (A): 4.418 -0.219 0.653 1.154 -1.181 0.437 RESID 17 (A): -3.409 -0.316 0.381 -0.226 -1.216 -1.008 RESID 18 (L): -0.305 -0.156 0.532 -0.248 -0.840 -0.583 RESID 19 (T): -5.002 -0.157 0.777 0.171 -0.085 0.069 RESID 20 (K): -2.412 0.371 0.215 -1.766 -1.646 -0.579 RESID 21 (R): 3.807 -0.276 1.521 1.679 0.400 0.521 RESID 22 (A): -4.763 -0.102 1.333 1.055 0.329 0.883 RESID 23 (D): -2.686 0.060 0.105 -0.501 0.808 -1.654 RESID 24 (A): 3.049 -0.082 -1.458 0.160 -0.605 0.093 RESID 25 (K): 0.559 -0.273 -1.416 1.425 0.209 0.829 RESID 26 (K): -3.204 -0.243 0.424 1.005 0.172 -0.193 RESID 27 (L): -2.049 0.298 -0.966 -0.107 -1.308 -1.155 RESID 28 (A): 1.579 -0.661 0.086 1.583 -1.760 0.459 RESID 29 (K): -5.424 -0.122 1.253 0.675 0.124 0.598 RESID 30 (Q): 2.141 -0.045 0.864 0.476 0.851 0.032 RESID 31 (L): -1.846 -0.398 0.769 0.893 -1.298 1.080 RESID 32 (M): 0.618 -0.277 1.506 -0.118 0.312 0.068 RESID 33 (G): -5.340 ----- -0.402 0.222 ----- -0.024 RESID 34 (N): -4.304 0.094 -1.861 -1.073 0.356 -1.095 RESID 35 (D): -1.473 0.067 0.236 -0.789 -0.843 0.095 RESID 36 (K): -0.642 0.003 1.685 -0.085 1.012 -0.534 RESID 37 (L): 1.995 -0.426 -0.652 0.509 0.266 0.040 RESID 38 (A): -0.932 -0.619 -3.105 -0.037 -1.324 -0.547 RESID 39 (D): -5.389 -0.500 0.260 -0.223 0.118 -0.747 RESID 40 (A): -1.033 -0.490 0.533 0.649 -1.358 -0.689 RESID 41 (A): 1.525 -1.156 -0.672 0.319 -1.847 -0.275 RESID 42 (Y): -1.956 -0.348 1.629 -2.536 -2.717 -0.824 RESID 43 (I): -0.289 0.247 0.982 3.863 2.556 0.251 RESID 44 (W): 0.783 -0.262 2.858 1.901 0.856 0.584 RESID 45 (W): 3.082 0.004 -0.759 -1.040 0.090 2.116 RESID 46 (Q): 1.870 0.323 2.599 0.823 -1.347 0.299 RESID 47 (H): 0.268 0.041 -0.191 -4.359 -0.872 0.823 RESID 48 (N): 0.556 -0.320 -1.533 1.145 0.381 0.285 RESID 49 (R): -1.876 -0.173 -0.318 0.305 -1.384 -0.299 RESID 50 (V): 0.804 0.018 2.623 1.021 -2.472 0.767 RESID 51 (T): 1.615 0.170 0.660 0.840 0.702 0.496 RESID 52 (L): -7.654 -0.024 0.866 0.706 -1.217 0.131 RESID 53 (D): 0.418 0.237 1.466 0.776 -0.578 0.239 RESID 54 (Q): 1.777 ----- 2.007 0.978 -0.149 0.157 RESID 55 (I): 0.781 ----- -0.619 -2.658 -2.481 0.359 RESID 56 (D): 3.768 1.120 -0.721 1.490 2.066 0.501 RESID 57 (T): -0.268 0.128 0.376 2.656 -0.340 0.666 RESID 58 (F): 0.493 0.373 -0.011 -1.590 -0.051 0.130 RESID 59 (L): 1.440 0.211 1.045 -0.354 -1.794 0.244 RESID 60 (K): 1.006 -0.275 -0.950 0.903 0.588 0.816 RESID 61 (L): 4.263 0.110 1.082 -0.460 0.595 0.106 RESID 62 (A): 0.071 -0.249 1.001 1.739 -0.320 0.346 RESID 63 (S): -2.583 -1.125 -3.941 2.621 -2.444 0.053 RESID 67 (Q): 3.873 0.008 -0.167 0.186 -0.642 0.259 RESID 68 (G): 0.995 ----- 0.344 0.233 ----- 0.364 RESID 69 (A): -0.543 -0.056 1.194 0.600 -0.824 -0.339 RESID 70 (K): -1.072 -0.171 -1.209 0.627 ----- -0.620 RESID 71 (Y): -3.721 0.975 -0.943 -4.696 2.527 -0.637 RESID 72 (N): 4.271 0.387 -1.070 2.645 0.484 0.025 RESID 73 (Q): -0.383 0.123 0.666 0.641 0.813 1.834 RESID 74 (I): 3.469 0.456 0.084 0.470 0.572 0.453 RESID 75 (Y): -1.491 -0.498 0.070 2.202 -0.221 -0.967 RESID 76 (N): -3.158 0.088 1.552 0.014 ----- 0.897 RESID 77 (S): 1.019 0.307 0.454 1.537 ----- 0.743 RESID 78 (Y): 2.656 -0.154 -0.214 -1.342 -1.577 0.204 RESID 79 (M): -0.216 -0.383 -0.292 1.152 0.010 0.616 RESID 80 (M): -0.738 -0.012 2.005 -0.524 -0.130 -0.300 RESID 81 (H): 2.865 -0.128 -0.358 1.796 -0.516 0.732 RESID 82 (L): -0.094 -0.152 0.565 0.040 0.763 0.181 RESID 83 (G): -0.570 ----- -0.063 0.051 ----- -0.028 RESID 84 (L): 5.491 -0.409 -0.134 1.762 0.720 -0.107 RESID 85 (T): -4.092 -0.212 -0.531 -0.957 0.498 0.165 RESID 86 (G): -0.115 ----- -0.549 0.496 ----- -0.632 RESID 87 (Y): -0.212 0.082 -1.416 -1.822 -0.374 -0.491 RESID 88 (E): 6.779 -0.276 -0.446 0.288 -0.151 -0.183 RESID 89 (P): ----- -0.299 0.858 0.333 -0.203 ----- RESID 90 (N): 0.841 -0.085 1.606 0.933 -1.023 0.331 RESID 91 (S): -2.751 -0.363 0.812 0.129 0.238 -0.418 RESID 92 (S): -1.490 -0.237 1.992 -0.010 -0.003 -0.183 RESID 93 (S): -3.956 -0.389 2.130 0.986 -1.141 0.054 RESID 94 (V): 1.637 -0.472 1.224 1.377 0.039 -0.247 RESID 95 (D): -2.993 -0.219 -0.063 -0.169 -1.210 -0.582 RESID 96 (K): 0.513 0.084 -0.073 -1.542 -0.099 -0.093 RESID 97 (L): 4.487 0.197 -1.117 -1.099 0.497 0.141 RESID 98 (A): 1.706 -0.007 0.753 0.098 -0.220 0.197 RESID 99 (A): -0.364 -0.118 2.263 0.454 -0.294 0.189 RESID 100 (A): -2.978 -0.319 2.221 1.400 -1.784 -0.141 RESID 101 (L): 0.555 -0.888 0.165 1.177 0.180 -1.149 DATA CS_STAT_INFO N RMS: 2.855 ppm Count: 96 Average Difference: -0.184 +/- 2.864 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 99 Average Difference: 0.106 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.237 ppm Count: 97 Average Difference: -0.350 +/- 1.192 ppm DATA CS_STAT_INFO CA RMS: 1.360 ppm Count: 97 Average Difference: -0.252 +/- 1.344 ppm DATA CS_STAT_INFO CB RMS: 1.094 ppm Count: 90 Average Difference: 0.293 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 96 Average Difference: -0.014 +/- 0.618 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.138 118.138 117.906 0.232 RESID 2 (N): HA 4.638 4.638 4.844 -0.206 RESID 2 (N): C 174.541 174.541 173.731 0.810 RESID 2 (N): CA 53.194 53.194 52.974 0.220 RESID 2 (N): CB 39.191 39.191 38.519 0.673 RESID 2 (N): H 8.331 8.331 8.188 0.143 RESID 3 (F): N 121.233 121.233 119.989 1.244 RESID 3 (F): HA 4.418 4.418 4.470 -0.052 RESID 3 (F): C 174.939 174.939 176.164 -1.225 RESID 3 (F): CA 57.817 57.817 57.953 -0.136 RESID 3 (F): CB 39.377 39.377 39.829 -0.452 RESID 3 (F): H 8.358 8.358 7.756 0.602 RESID 4 (N): N 121.091 121.091 122.896 -1.805 RESID 4 (N): HA 4.614 4.614 4.847 -0.233 RESID 4 (N): C 175.107 175.107 176.585 -1.478 RESID 4 (N): CA 52.869 52.869 52.822 0.047 RESID 4 (N): CB 38.853 38.853 39.809 -0.956 RESID 4 (N): H 8.333 8.333 8.518 -0.185 RESID 5 (L): N 123.882 123.882 123.780 0.102 RESID 5 (L): HA 4.597 4.597 4.210 0.387 RESID 5 (L): C 177.372 177.372 177.381 -0.009 RESID 5 (L): CA 56.030 56.030 56.349 -0.319 RESID 5 (L): CB 41.775 41.775 42.127 -0.352 RESID 5 (L): H 8.259 8.259 8.372 -0.113 RESID 6 (A): N 122.630 122.630 121.723 0.907 RESID 6 (A): HA 4.213 4.213 4.448 -0.235 RESID 6 (A): C 178.088 178.088 177.045 1.043 RESID 6 (A): CA 53.201 53.201 53.154 0.048 RESID 6 (A): CB 18.533 18.533 18.954 -0.421 RESID 6 (A): H 8.132 8.132 7.962 0.170 RESID 7 (S): N 113.309 113.309 117.061 -3.752 RESID 7 (S): HA 4.333 4.333 4.823 -0.490 RESID 7 (S): C 174.347 174.347 174.039 0.308 RESID 7 (S): CA 58.244 58.244 57.850 0.394 RESID 7 (S): CB 63.655 63.655 64.807 -1.152 RESID 7 (S): H 7.866 7.866 8.106 -0.240 RESID 8 (L): N 123.236 123.236 118.362 4.874 RESID 8 (L): HA 4.156 4.156 4.786 -0.630 RESID 8 (L): C 176.617 176.617 176.073 0.544 RESID 8 (L): CA 55.368 55.368 54.861 0.507 RESID 8 (L): CB 42.800 42.800 42.015 0.785 RESID 8 (L): H 7.786 7.786 8.335 -0.549 RESID 9 (N): N 120.087 120.087 117.551 2.536 RESID 9 (N): HA 4.502 4.502 4.833 -0.331 RESID 9 (N): C 175.557 175.557 175.288 0.269 RESID 9 (N): CA 52.922 52.922 52.384 0.538 RESID 9 (N): CB 38.529 38.529 37.915 0.614 RESID 9 (N): H 8.127 8.127 8.225 -0.098 RESID 10 (E): N 121.943 121.943 120.957 0.986 RESID 10 (E): HA 3.419 3.419 4.642 -1.223 RESID 10 (E): C 176.176 176.176 175.781 0.395 RESID 10 (E): CA 58.261 58.261 56.802 1.459 RESID 10 (E): CB 29.371 29.371 30.054 -0.683 RESID 10 (E): H 8.479 8.479 8.832 -0.353 RESID 11 (E): N 117.932 117.932 117.680 0.252 RESID 11 (E): HA 3.893 3.893 4.301 -0.408 RESID 11 (E): C 178.292 178.292 175.883 2.409 RESID 11 (E): CA 57.418 57.418 56.271 1.147 RESID 11 (E): CB 28.967 28.967 29.052 -0.085 RESID 11 (E): H 7.876 7.876 8.216 -0.340 RESID 12 (M): N 118.969 118.969 117.167 1.802 RESID 12 (M): HA 3.810 3.810 3.952 -0.142 RESID 12 (M): C 175.419 175.419 175.358 0.061 RESID 12 (M): CA 57.481 57.481 55.870 1.611 RESID 12 (M): CB 32.160 32.160 32.445 -0.285 RESID 12 (M): H 7.524 7.524 7.588 -0.064 RESID 13 (F): N 113.294 113.294 114.446 -1.152 RESID 13 (F): HA 4.463 4.463 4.505 -0.042 RESID 13 (F): C 176.009 176.009 174.853 1.156 RESID 13 (F): CA 54.932 54.932 57.210 -2.278 RESID 13 (F): CB 37.856 37.856 39.421 -1.565 RESID 13 (F): H 6.975 6.975 6.851 0.124 RESID 14 (N): N 116.706 116.706 118.976 -2.270 RESID 14 (N): HA 4.778 4.778 4.879 -0.101 RESID 14 (N): C 176.202 176.202 176.020 0.182 RESID 14 (N): CA 52.333 52.333 53.185 -0.852 RESID 14 (N): CB 36.421 36.421 38.617 -2.196 RESID 14 (N): H 7.211 7.211 8.141 -0.930 RESID 15 (V): N 121.352 121.352 117.440 3.912 RESID 15 (V): HA 3.642 3.642 3.505 0.137 RESID 15 (V): C 177.523 177.523 176.616 0.907 RESID 15 (V): CA 63.407 63.407 65.274 -1.867 RESID 15 (V): CB 31.120 31.120 31.324 -0.204 RESID 15 (V): H 7.971 7.971 9.018 -1.047 RESID 16 (A): N 124.345 124.345 117.991 6.354 RESID 16 (A): HA 4.170 4.170 4.143 0.027 RESID 16 (A): C 178.288 178.288 177.163 1.125 RESID 16 (A): CA 54.170 54.170 53.361 0.809 RESID 16 (A): CB 17.945 17.945 18.741 -0.795 RESID 16 (A): H 8.414 8.414 8.012 0.402 RESID 17 (A): N 116.960 116.960 120.299 -3.339 RESID 17 (A): HA 4.309 4.309 4.618 -0.309 RESID 17 (A): C 177.660 177.660 177.240 0.420 RESID 17 (A): CA 51.666 51.666 51.920 -0.254 RESID 17 (A): CB 19.331 19.331 20.529 -1.198 RESID 17 (A): H 7.099 7.099 8.020 -0.921 RESID 18 (L): N 119.640 119.640 120.009 -0.369 RESID 18 (L): HA 4.479 4.479 4.640 -0.161 RESID 18 (L): C 176.424 176.424 175.832 0.592 RESID 18 (L): CA 54.960 54.960 55.142 -0.181 RESID 18 (L): CB 42.000 42.000 42.556 -0.556 RESID 18 (L): H 7.256 7.256 7.876 -0.620 RESID 19 (T): N 110.240 110.240 115.978 -5.738 RESID 19 (T): HA 4.389 4.389 4.596 -0.207 RESID 19 (T): C 174.905 174.905 174.060 0.845 RESID 19 (T): CA 61.970 61.970 61.601 0.369 RESID 19 (T): CB 70.500 70.500 70.103 0.397 RESID 19 (T): H 8.319 8.319 8.371 -0.052 RESID 20 (K): N 121.645 121.645 124.732 -3.087 RESID 20 (K): HA 4.724 4.724 4.391 0.333 RESID 20 (K): C 177.100 177.100 175.546 1.554 RESID 20 (K): CA 54.890 54.890 55.732 -0.842 RESID 20 (K): CB 33.700 33.700 33.858 -0.158 RESID 20 (K): H 7.854 7.854 8.142 -0.288 RESID 21 (R): N 126.200 126.200 120.357 5.843 RESID 21 (R): HA 3.831 3.831 4.079 -0.248 RESID 21 (R): C 178.431 178.431 178.164 0.267 RESID 21 (R): CA 60.280 60.280 58.463 1.817 RESID 21 (R): CB 30.600 30.600 30.387 0.213 RESID 21 (R): H 9.171 9.171 8.454 0.717 RESID 22 (A): N 118.555 118.555 122.401 -3.846 RESID 22 (A): HA 4.053 4.053 4.179 -0.126 RESID 22 (A): C 180.573 180.573 178.851 1.722 RESID 22 (A): CA 55.480 55.480 54.667 0.813 RESID 22 (A): CB 18.700 18.700 18.025 0.675 RESID 22 (A): H 8.982 8.982 8.309 0.673 RESID 23 (D): N 116.363 116.363 119.673 -3.310 RESID 23 (D): HA 4.455 4.455 4.429 0.026 RESID 23 (D): C 178.418 178.418 178.172 0.246 RESID 23 (D): CA 56.697 56.697 57.052 -0.355 RESID 23 (D): CB 41.260 41.260 40.476 0.784 RESID 23 (D): H 6.880 6.880 8.706 -1.826 RESID 24 (A): N 124.072 124.072 120.458 3.614 RESID 24 (A): HA 4.307 4.307 4.252 0.055 RESID 24 (A): C 178.301 178.301 179.045 -0.744 RESID 24 (A): CA 55.376 55.376 55.061 0.315 RESID 24 (A): CB 17.900 17.900 18.689 -0.789 RESID 24 (A): H 7.882 7.882 8.101 -0.219 RESID 25 (K): N 118.064 118.064 119.754 -1.690 RESID 25 (K): HA 3.748 3.748 3.848 -0.100 RESID 25 (K): C 177.149 177.149 178.384 -1.235 RESID 25 (K): CA 60.613 60.613 59.275 1.338 RESID 25 (K): CB 32.433 32.433 32.185 0.248 RESID 25 (K): H 8.799 8.799 7.502 1.297 RESID 26 (K): N 116.995 116.995 118.432 -1.437 RESID 26 (K): HA 3.919 3.919 4.104 -0.185 RESID 26 (K): C 179.262 179.262 179.092 0.170 RESID 26 (K): CA 59.980 59.980 59.245 0.735 RESID 26 (K): CB 32.370 32.370 32.303 0.067 RESID 26 (K): H 7.507 7.507 8.191 -0.684 RESID 27 (L): N 118.319 118.319 119.811 -1.492 RESID 27 (L): HA 4.387 4.387 4.259 0.128 RESID 27 (L): C 178.187 178.187 178.859 -0.672 RESID 27 (L): CA 57.928 57.928 57.513 0.415 RESID 27 (L): CB 40.941 40.941 42.441 -1.500 RESID 27 (L): H 7.359 7.359 7.705 -0.346 RESID 28 (A): N 121.257 121.257 121.307 -0.050 RESID 28 (A): HA 3.677 3.677 4.275 -0.598 RESID 28 (A): C 179.000 179.000 178.996 0.004 RESID 28 (A): CA 56.364 56.364 54.848 1.516 RESID 28 (A): CB 16.138 16.138 17.735 -1.597 RESID 28 (A): H 8.571 8.571 8.183 0.388 RESID 29 (K): N 114.495 114.495 119.451 -4.956 RESID 29 (K): HA 3.834 3.834 3.918 -0.084 RESID 29 (K): C 180.597 180.597 178.467 2.130 RESID 29 (K): CA 60.073 60.073 59.734 0.339 RESID 29 (K): CB 32.334 32.334 32.375 -0.041 RESID 29 (K): H 8.312 8.312 8.297 0.015 RESID 30 (Q): N 119.983 119.983 117.569 2.414 RESID 30 (Q): HA 4.120 4.120 4.232 -0.112 RESID 30 (Q): C 179.114 179.114 178.682 0.432 RESID 30 (Q): CA 59.063 59.063 58.483 0.580 RESID 30 (Q): CB 29.010 29.010 28.195 0.815 RESID 30 (Q): H 7.793 7.793 7.790 0.003 RESID 31 (L): N 117.633 117.633 119.684 -2.051 RESID 31 (L): HA 3.927 3.927 4.289 -0.362 RESID 31 (L): C 178.747 178.747 178.136 0.611 RESID 31 (L): CA 57.608 57.608 56.875 0.733 RESID 31 (L): CB 41.099 41.099 42.222 -1.123 RESID 31 (L): H 8.348 8.348 7.357 0.991 RESID 32 (M): N 115.087 115.087 114.906 0.181 RESID 32 (M): HA 4.291 4.291 4.488 -0.197 RESID 32 (M): C 178.337 178.337 177.253 1.084 RESID 32 (M): CA 56.190 56.190 57.402 -1.212 RESID 32 (M): CB 33.237 33.237 33.758 -0.521 RESID 32 (M): H 8.083 8.083 7.932 0.151 RESID 33 (G): N 102.979 102.979 106.960 -3.981 RESID 33 (G): C 173.716 173.716 174.505 -0.789 RESID 33 (G): CA 45.341 45.341 44.847 0.494 RESID 33 (G): H 7.514 7.514 7.664 -0.150 RESID 34 (N): N 117.931 117.931 122.460 -4.529 RESID 34 (N): HA 4.911 4.911 4.627 0.284 RESID 34 (N): C 173.721 173.721 175.949 -2.228 RESID 34 (N): CA 52.465 52.465 54.289 -1.824 RESID 34 (N): CB 39.303 39.303 38.423 0.880 RESID 34 (N): H 7.176 7.176 8.145 -0.969 RESID 35 (D): N 125.367 125.367 126.381 -1.014 RESID 35 (D): HA 4.396 4.396 4.307 0.089 RESID 35 (D): C 177.810 177.810 177.421 0.389 RESID 35 (D): CA 57.193 57.193 57.464 -0.271 RESID 35 (D): CB 40.007 40.007 40.828 -0.821 RESID 35 (D): H 8.857 8.857 8.683 0.174 RESID 36 (K): N 119.269 119.269 120.706 -1.437 RESID 36 (K): HA 4.146 4.146 4.097 0.049 RESID 36 (K): C 179.704 179.704 177.830 1.874 RESID 36 (K): CA 58.391 58.391 58.395 -0.004 RESID 36 (K): CB 31.904 31.904 30.735 1.169 RESID 36 (K): H 7.972 7.972 8.421 -0.449 RESID 37 (L): N 122.961 122.961 120.202 2.759 RESID 37 (L): HA 3.938 3.938 4.296 -0.358 RESID 37 (L): C 177.699 177.699 178.218 -0.519 RESID 37 (L): CA 56.863 56.863 56.771 0.092 RESID 37 (L): CB 42.072 42.072 41.778 0.294 RESID 37 (L): H 7.370 7.370 7.671 -0.301 RESID 38 (A): N 120.603 120.603 121.925 -1.322 RESID 38 (A): HA 3.270 3.270 3.822 -0.552 RESID 38 (A): C 176.450 176.450 179.384 -2.934 RESID 38 (A): CA 55.268 55.268 55.183 0.085 RESID 38 (A): CB 16.619 16.619 17.848 -1.229 RESID 38 (A): H 7.918 7.918 8.175 -0.257 RESID 39 (D): N 113.981 113.981 119.276 -5.295 RESID 39 (D): HA 4.082 4.082 4.523 -0.441 RESID 39 (D): C 178.258 178.258 177.983 0.275 RESID 39 (D): CA 57.308 57.308 57.697 -0.389 RESID 39 (D): CB 40.859 40.859 40.778 0.081 RESID 39 (D): H 7.594 7.594 8.298 -0.704 RESID 40 (A): N 119.475 119.475 120.219 -0.744 RESID 40 (A): HA 3.831 3.831 4.195 -0.364 RESID 40 (A): C 179.459 179.459 178.729 0.730 RESID 40 (A): CA 54.590 54.590 53.812 0.778 RESID 40 (A): CB 17.241 17.241 18.497 -1.256 RESID 40 (A): H 6.934 6.934 7.738 -0.804 RESID 41 (A): N 124.918 124.918 123.357 1.561 RESID 41 (A): HA 1.920 1.920 2.740 -0.820 RESID 41 (A): C 177.309 177.309 177.918 -0.609 RESID 41 (A): CA 54.473 54.473 54.009 0.464 RESID 41 (A): CB 16.412 16.412 18.154 -1.742 RESID 41 (A): H 7.384 7.384 7.386 -0.002 RESID 42 (Y): N 115.340 115.340 117.153 -1.813 RESID 42 (Y): HA 4.164 4.164 4.399 -0.235 RESID 42 (Y): C 179.228 179.228 177.539 1.689 RESID 42 (Y): CA 58.300 58.300 60.721 -2.421 RESID 42 (Y): CB 35.365 35.365 37.981 -2.616 RESID 42 (Y): H 7.639 7.639 8.409 -0.770 RESID 43 (I): N 117.754 117.754 118.167 -0.413 RESID 43 (I): HA 3.839 3.839 3.479 0.360 RESID 43 (I): C 178.090 178.090 176.864 1.226 RESID 43 (I): CA 64.721 64.721 60.795 3.926 RESID 43 (I): CB 39.511 39.511 36.850 2.661 RESID 43 (I): H 7.321 7.321 7.039 0.282 RESID 44 (W): N 124.439 124.439 123.418 1.021 RESID 44 (W): HA 4.049 4.049 4.158 -0.109 RESID 44 (W): C 181.073 181.073 177.939 3.134 RESID 44 (W): CA 63.008 63.008 61.451 1.557 RESID 44 (W): CB 30.286 30.286 29.249 1.037 RESID 44 (W): H 8.016 8.016 7.307 0.709 RESID 45 (W): N 121.640 121.640 118.554 3.086 RESID 45 (W): HA 4.537 4.537 4.516 0.021 RESID 45 (W): C 178.515 178.515 179.253 -0.738 RESID 45 (W): CA 58.862 58.862 59.701 -0.839 RESID 45 (W): CB 28.572 28.572 28.436 0.136 RESID 45 (W): H 10.044 10.044 7.956 2.088 RESID 46 (Q): N 120.394 120.394 118.285 2.109 RESID 46 (Q): HA 4.276 4.276 3.912 0.364 RESID 46 (Q): C 180.992 180.992 178.340 2.652 RESID 46 (Q): CA 59.809 59.809 58.909 0.900 RESID 46 (Q): CB 26.732 26.732 28.036 -1.304 RESID 46 (Q): H 8.652 8.652 8.199 0.453 RESID 47 (H): N 118.999 118.999 117.096 1.903 RESID 47 (H): HA 4.304 4.304 4.258 0.046 RESID 47 (H): C 175.745 175.745 175.897 -0.152 RESID 47 (H): CA 53.405 53.405 58.646 -5.241 RESID 47 (H): CB 28.839 28.839 29.682 -0.843 RESID 47 (H): H 8.640 8.640 7.840 0.800 RESID 48 (N): N 115.577 115.577 115.737 -0.160 RESID 48 (N): HA 4.387 4.387 4.661 -0.274 RESID 48 (N): C 172.379 172.379 174.190 -1.811 RESID 48 (N): CA 53.783 53.783 52.710 1.073 RESID 48 (N): CB 38.582 38.582 38.376 0.206 RESID 48 (N): H 7.851 7.851 7.619 0.232 RESID 49 (R): N 114.746 114.746 115.664 -0.918 RESID 49 (R): HA 3.837 3.837 3.956 -0.119 RESID 49 (R): C 175.105 175.105 175.459 -0.354 RESID 49 (R): CA 57.252 57.252 56.701 0.551 RESID 49 (R): CB 26.100 26.100 26.667 -0.567 RESID 49 (R): H 7.790 7.790 8.040 -0.250 RESID 50 (V): N 120.612 120.612 118.795 1.817 RESID 50 (V): HA 4.169 4.169 4.032 0.137 RESID 50 (V): C 178.261 178.261 176.346 1.915 RESID 50 (V): CA 63.272 63.272 62.433 0.839 RESID 50 (V): CB 31.060 31.060 32.974 -1.914 RESID 50 (V): H 8.556 8.556 7.851 0.705 RESID 51 (T): N 122.788 122.788 118.656 4.132 RESID 51 (T): HA 4.761 4.761 4.597 0.164 RESID 51 (T): C 176.097 176.097 175.305 0.792 RESID 51 (T): CA 60.823 60.823 60.220 0.603 RESID 51 (T): CB 71.497 71.497 70.769 0.728 RESID 51 (T): H 8.706 8.706 7.989 0.717 RESID 52 (L): N 120.755 120.755 127.382 -6.627 RESID 52 (L): HA 3.996 3.996 3.976 0.020 RESID 52 (L): C 179.154 179.154 178.380 0.774 RESID 52 (L): CA 58.472 58.472 58.266 0.206 RESID 52 (L): CB 40.238 40.238 41.451 -1.213 RESID 52 (L): H 8.990 8.990 9.126 -0.136 RESID 53 (D): N 117.391 117.391 117.536 -0.145 RESID 53 (D): HA 4.547 4.547 4.250 0.297 RESID 53 (D): C 178.795 178.795 178.938 -0.143 RESID 53 (D): CA 57.267 57.267 57.100 0.167 RESID 53 (D): CB 40.462 40.462 40.193 0.269 RESID 53 (D): H 8.204 8.204 8.010 0.194 RESID 54 (Q): N 119.886 119.886 119.537 0.349 RESID 54 (Q): C 179.913 179.913 177.908 2.005 RESID 54 (Q): CA 59.022 59.022 57.608 1.414 RESID 54 (Q): CB 29.100 29.100 28.694 0.406 RESID 54 (Q): H 7.761 7.761 7.675 0.086 RESID 55 (I): N 121.501 121.501 120.229 1.272 RESID 55 (I): C 177.425 177.425 177.649 -0.224 RESID 55 (I): CA 61.603 61.603 63.878 -2.275 RESID 55 (I): CB 33.900 33.900 35.937 -2.037 RESID 55 (I): H 7.864 7.864 7.721 0.143 RESID 56 (D): N 122.017 122.017 120.131 1.886 RESID 56 (D): HA 4.337 4.337 3.303 1.034 RESID 56 (D): C 177.692 177.692 177.797 -0.105 RESID 56 (D): CA 58.337 58.337 57.716 0.621 RESID 56 (D): CB 42.299 42.299 40.670 1.629 RESID 56 (D): H 8.840 8.840 8.507 0.333 RESID 57 (T): N 114.652 114.652 112.962 1.690 RESID 57 (T): HA 4.239 4.239 3.880 0.359 RESID 57 (T): C 176.138 176.138 176.672 -0.534 RESID 57 (T): CA 67.433 67.433 64.918 2.515 RESID 57 (T): CB 68.636 68.636 68.688 -0.052 RESID 57 (T): H 8.148 8.148 7.447 0.701 RESID 58 (F): N 124.453 124.453 122.582 1.871 RESID 58 (F): HA 4.598 4.598 4.319 0.279 RESID 58 (F): C 176.122 176.122 175.984 0.138 RESID 58 (F): CA 59.150 59.150 60.438 -1.288 RESID 58 (F): CB 38.571 38.571 39.357 -0.786 RESID 58 (F): H 7.650 7.650 7.259 0.391 RESID 59 (L): N 120.652 120.652 120.392 0.260 RESID 59 (L): HA 3.423 3.423 3.255 0.168 RESID 59 (L): C 179.603 179.603 178.708 0.895 RESID 59 (L): CA 57.710 57.710 57.992 -0.282 RESID 59 (L): CB 39.800 39.800 41.874 -2.074 RESID 59 (L): H 8.543 8.543 8.398 0.145 RESID 60 (K): N 119.870 119.870 118.901 0.969 RESID 60 (K): HA 3.563 3.563 3.787 -0.224 RESID 60 (K): C 178.258 178.258 179.105 -0.847 RESID 60 (K): CA 59.797 59.797 59.319 0.478 RESID 60 (K): CB 32.464 32.464 32.111 0.353 RESID 60 (K): H 8.105 8.105 7.848 0.257 RESID 61 (L): N 120.600 120.600 115.828 4.772 RESID 61 (L): HA 4.117 4.117 3.990 0.127 RESID 61 (L): C 178.029 178.029 177.136 0.893 RESID 61 (L): CA 56.880 56.880 57.313 -0.433 RESID 61 (L): CB 42.059 42.059 41.331 0.728 RESID 61 (L): H 7.496 7.496 7.337 0.159 RESID 62 (A): N 118.900 118.900 119.098 -0.198 RESID 62 (A): HA 3.901 3.901 4.118 -0.217 RESID 62 (A): C 178.505 178.505 177.614 0.891 RESID 62 (A): CA 54.603 54.603 53.112 1.491 RESID 62 (A): CB 19.400 19.400 19.468 -0.068 RESID 62 (A): H 7.827 7.827 7.605 0.222 RESID 63 (S): N 111.351 111.351 113.572 -2.221 RESID 63 (S): HA 3.390 3.390 4.658 -1.268 RESID 63 (S): C 170.257 170.257 173.308 -3.051 RESID 63 (S): CA 59.687 59.687 57.255 2.432 RESID 63 (S): CB 62.300 62.300 64.337 -2.037 RESID 63 (S): H 7.839 7.839 7.578 0.261 RESID 67 (Q): N 122.300 122.300 116.617 5.683 RESID 67 (Q): HA 4.009 4.009 4.016 -0.007 RESID 67 (Q): C 176.000 176.000 176.400 -0.400 RESID 67 (Q): CA 56.950 56.950 56.666 0.284 RESID 67 (Q): CB 26.500 26.500 27.195 -0.695 RESID 67 (Q): H 8.201 8.201 8.357 -0.156 RESID 68 (G): N 105.200 105.200 106.258 -1.058 RESID 68 (G): C 174.914 174.914 174.709 0.205 RESID 68 (G): CA 45.622 45.622 45.375 0.247 RESID 68 (G): H 8.512 8.512 7.948 0.564 RESID 69 (A): N 125.585 125.585 126.459 -0.874 RESID 69 (A): HA 4.020 4.020 4.066 -0.046 RESID 69 (A): C 180.176 180.176 179.028 1.148 RESID 69 (A): CA 55.000 55.000 54.123 0.877 RESID 69 (A): CB 18.200 18.200 19.009 -0.809 RESID 69 (A): H 8.046 8.046 8.564 -0.518 RESID 70 (K): N 116.500 116.500 118.987 -2.487 RESID 70 (K): HA 3.923 3.923 4.054 -0.131 RESID 70 (K): C 176.800 176.800 178.080 -1.280 RESID 70 (K): CA 58.530 58.530 58.451 0.079 RESID 70 (K): H 7.928 7.928 8.530 -0.602 RESID 71 (Y): N 116.400 116.400 118.593 -2.193 RESID 71 (Y): HA 5.173 5.173 4.236 0.937 RESID 71 (Y): C 175.800 175.800 176.822 -1.022 RESID 71 (Y): CA 55.810 55.810 60.147 -4.337 RESID 71 (Y): CB 40.500 40.500 37.742 2.758 RESID 71 (Y): H 7.465 7.465 8.130 -0.665 RESID 72 (N): N 120.200 120.200 115.756 4.444 RESID 72 (N): HA 4.421 4.421 4.084 0.337 RESID 72 (N): C 176.000 176.000 176.926 -0.926 RESID 72 (N): CA 56.600 56.600 54.700 1.900 RESID 72 (N): CB 38.690 38.690 38.097 0.593 RESID 72 (N): H 7.675 7.675 7.627 0.049 RESID 73 (Q): N 119.800 119.800 121.031 -1.231 RESID 73 (Q): HA 4.212 4.212 4.115 0.097 RESID 73 (Q): C 178.600 178.600 177.637 0.963 RESID 73 (Q): CA 59.610 59.610 58.516 1.094 RESID 73 (Q): CB 29.460 29.460 28.578 0.882 RESID 73 (Q): H 9.111 9.111 7.262 1.849 RESID 74 (I): N 119.200 119.200 116.243 2.957 RESID 74 (I): HA 4.409 4.409 3.923 0.486 RESID 74 (I): C 177.100 177.100 177.301 -0.201 RESID 74 (I): CA 63.410 63.410 63.595 -0.185 RESID 74 (I): CB 37.700 37.700 37.072 0.628 RESID 74 (I): H 7.944 7.944 7.567 0.377 RESID 75 (Y): N 119.600 119.600 121.007 -1.407 RESID 75 (Y): HA 3.891 3.891 4.373 -0.482 RESID 75 (Y): C 176.800 176.800 176.855 -0.055 RESID 75 (Y): CA 62.650 62.650 60.778 1.872 RESID 75 (Y): CB 38.950 38.950 39.099 -0.149 RESID 75 (Y): H 6.718 6.718 7.637 -0.919 RESID 76 (N): N 115.900 115.900 118.850 -2.950 RESID 76 (N): HA 4.385 4.385 4.369 0.016 RESID 76 (N): C 178.600 178.600 177.204 1.396 RESID 76 (N): CA 56.310 56.310 56.383 -0.073 RESID 76 (N): H 8.901 8.901 8.001 0.900 RESID 77 (S): N 117.000 117.000 114.796 2.204 RESID 77 (S): HA 4.219 4.219 4.024 0.195 RESID 77 (S): C 176.800 176.800 176.316 0.484 RESID 77 (S): CA 62.600 62.600 61.141 1.459 RESID 77 (S): H 8.512 8.512 7.769 0.743 RESID 78 (Y): N 125.400 125.400 122.605 2.795 RESID 78 (Y): HA 4.379 4.379 4.483 -0.104 RESID 78 (Y): C 176.600 176.600 176.982 -0.382 RESID 78 (Y): CA 59.800 59.800 61.225 -1.425 RESID 78 (Y): CB 37.200 37.200 38.759 -1.559 RESID 78 (Y): H 8.299 8.299 8.174 0.125 RESID 79 (M): N 118.400 118.400 118.348 0.052 RESID 79 (M): HA 3.421 3.421 3.813 -0.392 RESID 79 (M): C 178.400 178.400 178.409 -0.009 RESID 79 (M): CA 60.400 60.400 59.173 1.227 RESID 79 (M): CB 32.750 32.750 32.785 -0.035 RESID 79 (M): H 8.264 8.264 7.704 0.560 RESID 80 (M): N 117.172 117.172 116.273 0.899 RESID 80 (M): HA 4.136 4.136 4.180 -0.044 RESID 80 (M): C 179.418 179.418 177.465 1.953 RESID 80 (M): CA 58.419 58.419 57.233 1.186 RESID 80 (M): CB 32.400 32.400 32.111 0.289 RESID 80 (M): H 7.907 7.907 8.247 -0.340 RESID 81 (H): N 121.510 121.510 118.497 3.013 RESID 81 (H): HA 4.123 4.123 4.261 -0.138 RESID 81 (H): C 177.339 177.339 177.786 -0.447 RESID 81 (H): CA 60.130 60.130 58.734 1.395 RESID 81 (H): CB 29.556 29.556 30.355 -0.799 RESID 81 (H): H 8.115 8.115 7.494 0.621 RESID 82 (L): N 117.015 117.015 117.125 -0.110 RESID 82 (L): HA 3.856 3.856 4.062 -0.206 RESID 82 (L): C 178.330 178.330 177.669 0.661 RESID 82 (L): CA 56.000 56.000 55.769 0.231 RESID 82 (L): CB 42.503 42.503 41.769 0.734 RESID 82 (L): H 7.979 7.979 7.814 0.165 RESID 83 (G): N 106.661 106.661 107.651 -0.990 RESID 83 (G): C 174.964 174.964 174.979 -0.015 RESID 83 (G): CA 45.799 45.799 45.836 -0.037 RESID 83 (G): H 7.755 7.755 7.784 -0.029 RESID 84 (L): N 120.273 120.273 115.478 4.795 RESID 84 (L): HA 4.399 4.399 4.743 -0.344 RESID 84 (L): C 177.302 177.302 177.051 0.251 RESID 84 (L): CA 55.048 55.048 53.172 1.876 RESID 84 (L): CB 42.662 42.662 41.131 1.531 RESID 84 (L): H 7.568 7.568 7.624 -0.056 RESID 85 (T): N 111.602 111.602 116.691 -5.089 RESID 85 (T): HA 4.291 4.291 4.454 -0.163 RESID 85 (T): C 175.115 175.115 174.988 0.127 RESID 85 (T): CA 62.122 62.122 63.276 -1.153 RESID 85 (T): CB 69.882 69.882 69.566 0.316 RESID 85 (T): H 8.005 8.005 7.807 0.198 RESID 86 (G): N 110.816 110.816 113.961 -3.145 RESID 86 (G): C 173.491 173.491 173.076 0.415 RESID 86 (G): CA 45.335 45.335 44.854 0.481 RESID 86 (G): H 8.246 8.246 8.576 -0.330 RESID 87 (Y): N 119.845 119.845 119.884 -0.039 RESID 87 (Y): HA 4.505 4.505 4.819 -0.314 RESID 87 (Y): C 175.166 175.166 175.571 -0.405 RESID 87 (Y): CA 58.010 58.010 56.205 1.805 RESID 87 (Y): CB 39.058 39.058 39.462 -0.404 RESID 87 (Y): H 7.935 7.935 8.055 -0.120 RESID 88 (E): N 125.299 125.299 122.558 2.741 RESID 88 (E): HA 4.517 4.517 4.376 0.141 RESID 88 (E): C 174.024 174.024 175.090 -1.066 RESID 88 (E): CA 53.851 53.851 55.344 -1.493 RESID 88 (E): CB 30.050 30.050 30.136 -0.086 RESID 88 (E): H 8.205 8.205 8.511 -0.306 RESID 89 (P): HA 4.302 4.302 4.554 -0.252 RESID 89 (P): C 176.800 176.800 175.836 0.964 RESID 89 (P): CA 63.237 63.237 63.197 0.041 RESID 89 (P): CB 32.100 32.100 32.240 -0.140 RESID 90 (N): N 118.411 118.411 121.555 -3.144 RESID 90 (N): HA 4.658 4.658 4.872 -0.214 RESID 90 (N): C 175.462 175.462 174.275 1.187 RESID 90 (N): CA 53.497 53.497 52.212 1.285 RESID 90 (N): CB 38.809 38.809 40.325 -1.516 RESID 90 (N): H 8.649 8.649 8.502 0.147 RESID 91 (S): N 116.049 116.049 116.632 -0.583 RESID 91 (S): HA 4.396 4.396 4.722 -0.326 RESID 91 (S): C 174.844 174.844 173.699 1.145 RESID 91 (S): CA 58.769 58.769 58.379 0.390 RESID 91 (S): CB 63.927 63.927 62.654 1.273 RESID 91 (S): H 8.255 8.255 8.471 -0.216 RESID 92 (S): N 117.736 117.736 121.529 -3.793 RESID 92 (S): HA 4.414 4.414 4.698 -0.284 RESID 92 (S): C 174.749 174.749 172.518 2.231 RESID 92 (S): CA 58.651 58.651 58.150 0.501 RESID 92 (S): CB 63.952 63.952 64.343 -0.391 RESID 92 (S): H 8.399 8.399 8.330 0.069 RESID 93 (S): N 117.731 117.731 117.053 0.678 RESID 93 (S): HA 4.437 4.437 4.793 -0.356 RESID 93 (S): C 174.918 174.918 172.535 2.383 RESID 93 (S): CA 58.696 58.696 57.889 0.807 RESID 93 (S): CB 63.822 63.822 63.889 -0.067 RESID 93 (S): H 8.308 8.308 8.386 -0.078 RESID 94 (V): N 121.028 121.028 120.725 0.303 RESID 94 (V): HA 4.020 4.020 4.195 -0.175 RESID 94 (V): C 176.301 176.301 174.282 2.019 RESID 94 (V): CA 63.176 63.176 61.715 1.461 RESID 94 (V): CB 32.797 32.797 33.553 -0.756 RESID 94 (V): H 8.026 8.026 8.032 -0.006 RESID 95 (D): N 122.997 122.997 127.098 -4.101 RESID 95 (D): HA 4.537 4.537 4.598 -0.061 RESID 95 (D): C 176.937 176.937 177.020 -0.083 RESID 95 (D): CA 54.806 54.806 54.311 0.495 RESID 95 (D): CB 41.014 41.014 41.379 -0.365 RESID 95 (D): H 8.274 8.274 8.590 -0.316 RESID 96 (K): N 121.796 121.796 122.112 -0.316 RESID 96 (K): HA 4.163 4.163 4.066 0.097 RESID 96 (K): C 177.534 177.534 178.582 -1.048 RESID 96 (K): CA 57.500 57.500 58.923 -1.423 RESID 96 (K): CB 32.171 32.171 32.027 0.144 RESID 96 (K): H 8.159 8.159 8.447 -0.288 RESID 97 (L): N 121.703 121.703 115.919 5.784 RESID 97 (L): HA 4.216 4.216 4.149 0.067 RESID 97 (L): C 177.892 177.892 177.825 0.067 RESID 97 (L): CA 56.024 56.024 56.733 -0.709 RESID 97 (L): CB 41.755 41.755 41.278 0.478 RESID 97 (L): H 8.097 8.097 7.834 0.263 RESID 98 (A): N 123.261 123.261 121.159 2.102 RESID 98 (A): HA 4.158 4.158 4.091 0.067 RESID 98 (A): C 178.590 178.590 177.874 0.716 RESID 98 (A): CA 53.201 53.201 53.041 0.160 RESID 98 (A): CB 18.643 18.643 19.111 -0.468 RESID 98 (A): H 7.998 7.998 8.148 -0.150 RESID 99 (A): N 121.686 121.686 119.088 2.598 RESID 99 (A): HA 4.173 4.173 3.954 0.219 RESID 99 (A): C 178.303 178.303 177.203 1.100 RESID 99 (A): CA 53.182 53.182 52.459 0.723 RESID 99 (A): CB 18.638 18.638 16.669 1.969 RESID 99 (A): H 8.009 8.009 7.590 0.419 RESID 100 (A): N 121.570 121.570 121.127 0.443 RESID 100 (A): HA 4.218 4.218 4.180 0.038 RESID 100 (A): C 178.276 178.276 176.973 1.303 RESID 100 (A): CA 52.889 52.889 52.639 0.250 RESID 100 (A): CB 18.756 18.756 19.438 -0.682 RESID 100 (A): H 7.950 7.950 8.038 -0.088 RESID 101 (L): N 120.160 120.160 124.455 -4.295 RESID 101 (L): HA 4.223 4.223 4.551 -0.328 RESID 101 (L): C 177.673 177.673 176.658 1.015 RESID 101 (L): CA 55.529 55.529 54.645 0.884 RESID 101 (L): CB 42.213 42.213 41.483 0.730 RESID 101 (L): H 7.931 7.931 8.404 -0.473 N HA C CA CB H RESID 3 (F): 1.244 -0.052 -1.225 -0.136 -0.452 0.602 RESID 4 (N): -1.805 -0.233 -1.478 0.047 -0.956 -0.185 RESID 5 (L): 0.102 0.387 -0.009 -0.319 -0.352 -0.113 RESID 6 (A): 0.907 -0.235 1.043 0.048 -0.421 0.170 RESID 7 (S): -3.752 -0.490 0.308 0.394 -1.152 -0.240 RESID 8 (L): 4.874 -0.630 0.544 0.507 0.785 -0.549 RESID 9 (N): 2.536 -0.331 0.269 0.538 0.614 -0.098 RESID 10 (E): 0.986 -1.223 0.395 1.459 -0.683 -0.353 RESID 11 (E): 0.252 -0.408 2.409 1.147 -0.085 -0.340 RESID 12 (M): 1.802 -0.142 0.061 1.611 -0.285 -0.064 RESID 13 (F): -1.152 -0.042 1.156 -2.278 -1.565 0.124 RESID 14 (N): -2.270 -0.101 0.182 -0.852 -2.196 -0.930 RESID 15 (V): 3.912 0.137 0.907 -1.867 -0.204 -1.047 RESID 16 (A): 6.354 0.027 1.125 0.809 -0.795 0.402 RESID 17 (A): -3.339 -0.309 0.420 -0.254 -1.198 -0.921 RESID 18 (L): -0.369 -0.161 0.592 -0.181 -0.556 -0.620 RESID 19 (T): -5.738 -0.207 0.845 0.369 0.397 -0.052 RESID 20 (K): -3.087 0.333 1.554 -0.842 -0.158 -0.288 RESID 21 (R): 5.843 -0.248 0.267 1.817 0.213 0.717 RESID 22 (A): -3.846 -0.126 1.722 0.813 0.675 0.673 RESID 23 (D): -3.310 0.026 0.246 -0.355 0.784 -1.826 RESID 24 (A): 3.614 0.055 -0.744 0.315 -0.789 -0.219 RESID 25 (K): -1.690 -0.100 -1.235 1.338 0.248 1.297 RESID 26 (K): -1.437 -0.185 0.170 0.735 0.067 -0.684 RESID 27 (L): -1.492 0.128 -0.672 0.415 -1.500 -0.346 RESID 28 (A): -0.050 -0.598 0.004 1.516 -1.597 0.388 RESID 29 (K): -4.956 -0.084 2.130 0.339 -0.041 0.015 RESID 30 (Q): 2.414 -0.112 0.432 0.580 0.815 0.003 RESID 31 (L): -2.051 -0.362 0.611 0.733 -1.123 0.991 RESID 32 (M): 0.181 -0.197 1.084 -1.212 -0.521 0.151 RESID 33 (G): -3.981 ----- -0.789 0.494 ----- -0.150 RESID 34 (N): -4.529 0.284 -2.228 -1.824 0.880 -0.969 RESID 35 (D): -1.014 0.089 0.389 -0.271 -0.821 0.174 RESID 36 (K): -1.437 0.049 1.874 -0.004 1.169 -0.449 RESID 37 (L): 2.759 -0.358 -0.519 0.092 0.294 -0.301 RESID 38 (A): -1.322 -0.552 -2.934 0.085 -1.229 -0.257 RESID 39 (D): -5.295 -0.441 0.275 -0.389 0.081 -0.704 RESID 40 (A): -0.744 -0.364 0.730 0.778 -1.256 -0.804 RESID 41 (A): 1.561 -0.820 -0.609 0.464 -1.742 -0.002 RESID 42 (Y): -1.813 -0.235 1.689 -2.421 -2.616 -0.770 RESID 43 (I): -0.413 0.360 1.226 3.926 2.661 0.282 RESID 44 (W): 1.021 -0.109 3.134 1.557 1.037 0.709 RESID 45 (W): 3.086 0.021 -0.738 -0.839 0.136 2.088 RESID 46 (Q): 2.109 0.364 2.652 0.900 -1.304 0.453 RESID 47 (H): 1.903 0.046 -0.152 -5.241 -0.843 0.800 RESID 48 (N): -0.160 -0.274 -1.811 1.073 0.206 0.232 RESID 49 (R): -0.918 -0.119 -0.354 0.551 -0.567 -0.250 RESID 50 (V): 1.817 0.137 1.915 0.839 -1.914 0.705 RESID 51 (T): 4.132 0.164 0.792 0.603 0.728 0.717 RESID 52 (L): -6.627 0.020 0.774 0.206 -1.213 -0.136 RESID 53 (D): -0.145 0.297 -0.143 0.167 0.269 0.194 RESID 54 (Q): 0.349 ----- 2.005 1.414 0.406 0.086 RESID 55 (I): 1.272 ----- -0.224 -2.275 -2.037 0.143 RESID 56 (D): 1.886 1.034 -0.105 0.621 1.629 0.333 RESID 57 (T): 1.690 0.359 -0.534 2.515 -0.052 0.701 RESID 58 (F): 1.871 0.279 0.138 -1.288 -0.786 0.391 RESID 59 (L): 0.260 0.168 0.895 -0.282 -2.074 0.145 RESID 60 (K): 0.969 -0.224 -0.847 0.478 0.353 0.257 RESID 61 (L): 4.772 0.127 0.893 -0.433 0.728 0.159 RESID 62 (A): -0.198 -0.217 0.891 1.491 -0.068 0.222 RESID 63 (S): -2.221 -1.268 -3.051 2.432 -2.037 0.261 RESID 67 (Q): 5.683 -0.007 -0.400 0.284 -0.695 -0.156 RESID 68 (G): -1.058 ----- 0.205 0.247 ----- 0.564 RESID 69 (A): -0.874 -0.046 1.148 0.877 -0.809 -0.518 RESID 70 (K): -2.487 -0.131 -1.280 0.079 ----- -0.602 RESID 71 (Y): -2.193 0.937 -1.022 -4.337 2.758 -0.665 RESID 72 (N): 4.444 0.337 -0.926 1.900 0.593 0.049 RESID 73 (Q): -1.231 0.097 0.963 1.094 0.882 1.849 RESID 74 (I): 2.957 0.486 -0.201 -0.185 0.628 0.377 RESID 75 (Y): -1.407 -0.482 -0.055 1.872 -0.149 -0.919 RESID 76 (N): -2.950 0.016 1.396 -0.073 ----- 0.900 RESID 77 (S): 2.204 0.195 0.484 1.459 ----- 0.743 RESID 78 (Y): 2.795 -0.104 -0.382 -1.425 -1.559 0.125 RESID 79 (M): 0.052 -0.392 -0.009 1.227 -0.035 0.560 RESID 80 (M): 0.899 -0.044 1.953 1.186 0.289 -0.340 RESID 81 (H): 3.013 -0.138 -0.447 1.395 -0.799 0.621 RESID 82 (L): -0.110 -0.206 0.661 0.231 0.734 0.165 RESID 83 (G): -0.990 ----- -0.015 -0.037 ----- -0.029 RESID 84 (L): 4.795 -0.344 0.251 1.876 1.531 -0.056 RESID 85 (T): -5.089 -0.163 0.127 -1.153 0.316 0.198 RESID 86 (G): -3.145 ----- 0.415 0.481 ----- -0.330 RESID 87 (Y): -0.039 -0.314 -0.405 1.805 -0.404 -0.120 RESID 88 (E): 2.741 0.141 -1.066 -1.493 -0.086 -0.306 RESID 89 (P): ----- -0.252 0.964 0.041 -0.140 ----- RESID 90 (N): -3.144 -0.214 1.187 1.285 -1.516 0.147 RESID 91 (S): -0.583 -0.326 1.145 0.390 1.273 -0.216 RESID 92 (S): -3.793 -0.284 2.231 0.501 -0.391 0.069 RESID 93 (S): 0.678 -0.356 2.383 0.807 -0.067 -0.078 RESID 94 (V): 0.303 -0.175 2.019 1.461 -0.756 -0.006 RESID 95 (D): -4.101 -0.061 -0.083 0.495 -0.365 -0.316 RESID 96 (K): -0.316 0.097 -1.048 -1.423 0.144 -0.288 RESID 97 (L): 5.784 0.067 0.067 -0.709 0.478 0.263 RESID 98 (A): 2.102 0.067 0.716 0.160 -0.468 -0.150 RESID 99 (A): 2.598 0.219 1.100 0.723 1.969 0.419 RESID 100 (A): 0.443 0.038 1.303 0.250 -0.682 -0.088 RESID 101 (L): -4.295 -0.328 1.015 0.884 0.730 -0.473 DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 96 Average Difference: 0.008 +/- 2.853 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 99 Average Difference: 0.080 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 97 Average Difference: -0.346 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 97 Average Difference: -0.258 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 1.051 ppm Count: 90 Average Difference: 0.199 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 96 Average Difference: -0.026 +/- 0.584 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.138 118.138 118.047 0.091 RESID 2 (N): HA 4.638 4.638 4.776 -0.138 RESID 2 (N): C 174.541 174.541 173.830 0.711 RESID 2 (N): CA 53.194 53.194 52.866 0.328 RESID 2 (N): CB 39.191 39.191 38.984 0.207 RESID 2 (N): H 8.331 8.331 7.948 0.383 RESID 3 (F): N 121.233 121.233 122.221 -0.988 RESID 3 (F): HA 4.418 4.418 4.606 -0.188 RESID 3 (F): C 174.939 174.939 175.272 -0.333 RESID 3 (F): CA 57.817 57.817 56.853 0.964 RESID 3 (F): CB 39.377 39.377 38.158 1.219 RESID 3 (F): H 8.358 8.358 7.842 0.516 RESID 4 (N): N 121.091 121.091 124.655 -3.564 RESID 4 (N): HA 4.614 4.614 5.095 -0.481 RESID 4 (N): C 175.107 175.107 175.159 -0.052 RESID 4 (N): CA 52.869 52.869 53.080 -0.211 RESID 4 (N): CB 38.853 38.853 38.948 -0.095 RESID 4 (N): H 8.333 8.333 8.668 -0.335 RESID 5 (L): N 123.882 123.882 120.803 3.079 RESID 5 (L): HA 4.597 4.597 4.692 -0.095 RESID 5 (L): C 177.372 177.372 176.545 0.827 RESID 5 (L): CA 56.030 56.030 54.512 1.518 RESID 5 (L): CB 41.775 41.775 41.484 0.291 RESID 5 (L): H 8.259 8.259 8.130 0.129 RESID 6 (A): N 122.630 122.630 122.505 0.125 RESID 6 (A): HA 4.213 4.213 4.772 -0.559 RESID 6 (A): C 178.088 178.088 176.876 1.212 RESID 6 (A): CA 53.201 53.201 51.334 1.867 RESID 6 (A): CB 18.533 18.533 20.199 -1.666 RESID 6 (A): H 8.132 8.132 7.772 0.360 RESID 7 (S): N 113.309 113.309 115.417 -2.108 RESID 7 (S): HA 4.333 4.333 4.607 -0.274 RESID 7 (S): C 174.347 174.347 173.495 0.852 RESID 7 (S): CA 58.244 58.244 57.776 0.468 RESID 7 (S): CB 63.655 63.655 64.227 -0.572 RESID 7 (S): H 7.866 7.866 8.399 -0.533 RESID 8 (L): N 123.236 123.236 123.083 0.153 RESID 8 (L): HA 4.156 4.156 4.684 -0.528 RESID 8 (L): C 176.617 176.617 175.856 0.761 RESID 8 (L): CA 55.368 55.368 54.500 0.868 RESID 8 (L): CB 42.800 42.800 42.675 0.125 RESID 8 (L): H 7.786 7.786 8.416 -0.630 RESID 9 (N): N 120.087 120.087 125.437 -5.350 RESID 9 (N): HA 4.502 4.502 4.807 -0.305 RESID 9 (N): C 175.557 175.557 174.886 0.671 RESID 9 (N): CA 52.922 52.922 53.412 -0.490 RESID 9 (N): CB 38.529 38.529 38.694 -0.166 RESID 9 (N): H 8.127 8.127 8.960 -0.833 RESID 10 (E): N 121.943 121.943 120.851 1.092 RESID 10 (E): HA 3.419 3.419 4.679 -1.260 RESID 10 (E): C 176.176 176.176 176.035 0.141 RESID 10 (E): CA 58.261 58.261 56.679 1.582 RESID 10 (E): CB 29.371 29.371 30.083 -0.712 RESID 10 (E): H 8.479 8.479 8.572 -0.093 RESID 11 (E): N 117.932 117.932 120.008 -2.076 RESID 11 (E): HA 3.893 3.893 4.330 -0.437 RESID 11 (E): C 178.292 178.292 175.588 2.704 RESID 11 (E): CA 57.418 57.418 56.094 1.324 RESID 11 (E): CB 28.967 28.967 29.726 -0.759 RESID 11 (E): H 7.876 7.876 8.483 -0.607 RESID 12 (M): N 118.969 118.969 116.379 2.590 RESID 12 (M): HA 3.810 3.810 3.944 -0.134 RESID 12 (M): C 175.419 175.419 175.326 0.093 RESID 12 (M): CA 57.481 57.481 56.067 1.414 RESID 12 (M): CB 32.160 32.160 32.432 -0.272 RESID 12 (M): H 7.524 7.524 7.550 -0.026 RESID 13 (F): N 113.294 113.294 112.709 0.585 RESID 13 (F): HA 4.463 4.463 4.508 -0.045 RESID 13 (F): C 176.009 176.009 174.438 1.571 RESID 13 (F): CA 54.932 54.932 57.425 -2.493 RESID 13 (F): CB 37.856 37.856 39.890 -2.034 RESID 13 (F): H 6.975 6.975 6.985 -0.010 RESID 14 (N): N 116.706 116.706 117.644 -0.938 RESID 14 (N): HA 4.778 4.778 4.832 -0.054 RESID 14 (N): C 176.202 176.202 175.720 0.482 RESID 14 (N): CA 52.333 52.333 53.475 -1.142 RESID 14 (N): CB 36.421 36.421 37.379 -0.958 RESID 14 (N): H 7.211 7.211 7.861 -0.650 RESID 15 (V): N 121.352 121.352 116.711 4.641 RESID 15 (V): HA 3.642 3.642 3.541 0.101 RESID 15 (V): C 177.523 177.523 176.614 0.909 RESID 15 (V): CA 63.407 63.407 64.948 -1.541 RESID 15 (V): CB 31.120 31.120 30.591 0.529 RESID 15 (V): H 7.971 7.971 8.972 -1.001 RESID 16 (A): N 124.345 124.345 118.165 6.180 RESID 16 (A): HA 4.170 4.170 4.258 -0.088 RESID 16 (A): C 178.288 178.288 177.259 1.029 RESID 16 (A): CA 54.170 54.170 53.174 0.996 RESID 16 (A): CB 17.945 17.945 18.724 -0.779 RESID 16 (A): H 8.414 8.414 8.204 0.210 RESID 17 (A): N 116.960 116.960 120.087 -3.127 RESID 17 (A): HA 4.309 4.309 4.605 -0.296 RESID 17 (A): C 177.660 177.660 177.067 0.593 RESID 17 (A): CA 51.666 51.666 51.748 -0.082 RESID 17 (A): CB 19.331 19.331 20.343 -1.012 RESID 17 (A): H 7.099 7.099 7.628 -0.529 RESID 18 (L): N 119.640 119.640 118.585 1.055 RESID 18 (L): HA 4.479 4.479 4.765 -0.286 RESID 18 (L): C 176.424 176.424 175.429 0.995 RESID 18 (L): CA 54.960 54.960 54.897 0.063 RESID 18 (L): CB 42.000 42.000 43.595 -1.595 RESID 18 (L): H 7.256 7.256 7.525 -0.269 RESID 19 (T): N 110.240 110.240 115.438 -5.198 RESID 19 (T): HA 4.389 4.389 4.591 -0.202 RESID 19 (T): C 174.905 174.905 174.025 0.880 RESID 19 (T): CA 61.970 61.970 61.749 0.221 RESID 19 (T): CB 70.500 70.500 70.053 0.447 RESID 19 (T): H 8.319 8.319 8.318 0.001 RESID 20 (K): N 121.645 121.645 124.258 -2.613 RESID 20 (K): HA 4.724 4.724 4.392 0.332 RESID 20 (K): C 177.100 177.100 175.609 1.491 RESID 20 (K): CA 54.890 54.890 56.211 -1.321 RESID 20 (K): CB 33.700 33.700 34.067 -0.367 RESID 20 (K): H 7.854 7.854 8.206 -0.352 RESID 21 (R): N 126.200 126.200 120.729 5.471 RESID 21 (R): HA 3.831 3.831 4.160 -0.329 RESID 21 (R): C 178.431 178.431 178.250 0.181 RESID 21 (R): CA 60.280 60.280 58.555 1.725 RESID 21 (R): CB 30.600 30.600 30.430 0.170 RESID 21 (R): H 9.171 9.171 8.570 0.601 RESID 22 (A): N 118.555 118.555 122.350 -3.795 RESID 22 (A): HA 4.053 4.053 4.180 -0.127 RESID 22 (A): C 180.573 180.573 178.736 1.837 RESID 22 (A): CA 55.480 55.480 54.801 0.679 RESID 22 (A): CB 18.700 18.700 18.098 0.602 RESID 22 (A): H 8.982 8.982 8.371 0.611 RESID 23 (D): N 116.363 116.363 119.643 -3.280 RESID 23 (D): HA 4.455 4.455 4.455 -0.000 RESID 23 (D): C 178.418 178.418 178.282 0.136 RESID 23 (D): CA 56.697 56.697 56.602 0.095 RESID 23 (D): CB 41.260 41.260 40.482 0.778 RESID 23 (D): H 6.880 6.880 8.674 -1.794 RESID 24 (A): N 124.072 124.072 121.502 2.570 RESID 24 (A): HA 4.307 4.307 4.236 0.071 RESID 24 (A): C 178.301 178.301 179.067 -0.766 RESID 24 (A): CA 55.376 55.376 55.360 0.016 RESID 24 (A): CB 17.900 17.900 18.597 -0.697 RESID 24 (A): H 7.882 7.882 8.139 -0.257 RESID 25 (K): N 118.064 118.064 119.337 -1.273 RESID 25 (K): HA 3.748 3.748 3.838 -0.090 RESID 25 (K): C 177.149 177.149 178.357 -1.208 RESID 25 (K): CA 60.613 60.613 58.991 1.622 RESID 25 (K): CB 32.433 32.433 31.974 0.459 RESID 25 (K): H 8.799 8.799 7.666 1.133 RESID 26 (K): N 116.995 116.995 118.922 -1.927 RESID 26 (K): HA 3.919 3.919 4.090 -0.171 RESID 26 (K): C 179.262 179.262 179.188 0.074 RESID 26 (K): CA 59.980 59.980 59.467 0.513 RESID 26 (K): CB 32.370 32.370 32.329 0.041 RESID 26 (K): H 7.507 7.507 7.716 -0.209 RESID 27 (L): N 118.319 118.319 119.365 -1.046 RESID 27 (L): HA 4.387 4.387 4.325 0.062 RESID 27 (L): C 178.187 178.187 178.734 -0.547 RESID 27 (L): CA 57.928 57.928 57.400 0.528 RESID 27 (L): CB 40.941 40.941 42.580 -1.639 RESID 27 (L): H 7.359 7.359 7.896 -0.537 RESID 28 (A): N 121.257 121.257 121.703 -0.446 RESID 28 (A): HA 3.677 3.677 4.273 -0.596 RESID 28 (A): C 179.000 179.000 179.160 -0.160 RESID 28 (A): CA 56.364 56.364 55.135 1.229 RESID 28 (A): CB 16.138 16.138 17.697 -1.559 RESID 28 (A): H 8.571 8.571 8.226 0.345 RESID 29 (K): N 114.495 114.495 119.606 -5.111 RESID 29 (K): HA 3.834 3.834 4.028 -0.194 RESID 29 (K): C 180.597 180.597 179.205 1.392 RESID 29 (K): CA 60.073 60.073 59.252 0.821 RESID 29 (K): CB 32.334 32.334 32.270 0.064 RESID 29 (K): H 8.312 8.312 8.275 0.037 RESID 30 (Q): N 119.983 119.983 118.932 1.051 RESID 30 (Q): HA 4.120 4.120 4.153 -0.033 RESID 30 (Q): C 179.114 179.114 178.275 0.839 RESID 30 (Q): CA 59.063 59.063 58.510 0.553 RESID 30 (Q): CB 29.010 29.010 28.156 0.854 RESID 30 (Q): H 7.793 7.793 7.819 -0.026 RESID 31 (L): N 117.633 117.633 118.444 -0.811 RESID 31 (L): HA 3.927 3.927 4.328 -0.401 RESID 31 (L): C 178.747 178.747 177.637 1.110 RESID 31 (L): CA 57.608 57.608 56.536 1.071 RESID 31 (L): CB 41.099 41.099 42.406 -1.307 RESID 31 (L): H 8.348 8.348 7.660 0.688 RESID 32 (M): N 115.087 115.087 115.067 0.020 RESID 32 (M): HA 4.291 4.291 4.595 -0.304 RESID 32 (M): C 178.337 178.337 176.805 1.532 RESID 32 (M): CA 56.190 56.190 55.991 0.199 RESID 32 (M): CB 33.237 33.237 33.329 -0.092 RESID 32 (M): H 8.083 8.083 7.708 0.375 RESID 33 (G): N 102.979 102.979 108.244 -5.265 RESID 33 (G): C 173.716 173.716 174.341 -0.625 RESID 33 (G): CA 45.341 45.341 45.056 0.285 RESID 33 (G): H 7.514 7.514 7.609 -0.095 RESID 34 (N): N 117.931 117.931 122.687 -4.756 RESID 34 (N): HA 4.911 4.911 4.916 -0.005 RESID 34 (N): C 173.721 173.721 175.513 -1.792 RESID 34 (N): CA 52.465 52.465 53.390 -0.925 RESID 34 (N): CB 39.303 39.303 39.427 -0.124 RESID 34 (N): H 7.176 7.176 8.294 -1.118 RESID 35 (D): N 125.367 125.367 126.487 -1.120 RESID 35 (D): HA 4.396 4.396 4.404 -0.008 RESID 35 (D): C 177.810 177.810 177.593 0.217 RESID 35 (D): CA 57.193 57.193 57.253 -0.060 RESID 35 (D): CB 40.007 40.007 40.839 -0.832 RESID 35 (D): H 8.857 8.857 8.900 -0.043 RESID 36 (K): N 119.269 119.269 119.719 -0.450 RESID 36 (K): HA 4.146 4.146 4.189 -0.043 RESID 36 (K): C 179.704 179.704 178.318 1.386 RESID 36 (K): CA 58.391 58.391 58.247 0.144 RESID 36 (K): CB 31.904 31.904 31.644 0.260 RESID 36 (K): H 7.972 7.972 8.094 -0.122 RESID 37 (L): N 122.961 122.961 120.703 2.258 RESID 37 (L): HA 3.938 3.938 4.218 -0.280 RESID 37 (L): C 177.699 177.699 178.165 -0.466 RESID 37 (L): CA 56.863 56.863 56.901 -0.038 RESID 37 (L): CB 42.072 42.072 41.678 0.394 RESID 37 (L): H 7.370 7.370 7.653 -0.283 RESID 38 (A): N 120.603 120.603 120.947 -0.344 RESID 38 (A): HA 3.270 3.270 3.828 -0.558 RESID 38 (A): C 176.450 176.450 179.302 -2.852 RESID 38 (A): CA 55.268 55.268 55.341 -0.073 RESID 38 (A): CB 16.619 16.619 17.864 -1.245 RESID 38 (A): H 7.918 7.918 8.404 -0.486 RESID 39 (D): N 113.981 113.981 119.046 -5.065 RESID 39 (D): HA 4.082 4.082 4.557 -0.475 RESID 39 (D): C 178.258 178.258 177.917 0.341 RESID 39 (D): CA 57.308 57.308 57.519 -0.211 RESID 39 (D): CB 40.859 40.859 40.708 0.151 RESID 39 (D): H 7.594 7.594 7.961 -0.367 RESID 40 (A): N 119.475 119.475 120.282 -0.807 RESID 40 (A): HA 3.831 3.831 4.254 -0.423 RESID 40 (A): C 179.459 179.459 178.792 0.667 RESID 40 (A): CA 54.590 54.590 53.848 0.742 RESID 40 (A): CB 17.241 17.241 18.554 -1.313 RESID 40 (A): H 6.934 6.934 7.665 -0.731 RESID 41 (A): N 124.918 124.918 123.501 1.417 RESID 41 (A): HA 1.920 1.920 2.592 -0.672 RESID 41 (A): C 177.309 177.309 177.891 -0.582 RESID 41 (A): CA 54.473 54.473 53.972 0.501 RESID 41 (A): CB 16.412 16.412 18.124 -1.712 RESID 41 (A): H 7.384 7.384 7.505 -0.121 RESID 42 (Y): N 115.340 115.340 117.228 -1.888 RESID 42 (Y): HA 4.164 4.164 4.385 -0.221 RESID 42 (Y): C 179.228 179.228 177.556 1.672 RESID 42 (Y): CA 58.300 58.300 60.743 -2.443 RESID 42 (Y): CB 35.365 35.365 37.969 -2.604 RESID 42 (Y): H 7.639 7.639 8.429 -0.790 RESID 43 (I): N 117.754 117.754 117.897 -0.143 RESID 43 (I): HA 3.839 3.839 3.449 0.390 RESID 43 (I): C 178.090 178.090 177.267 0.823 RESID 43 (I): CA 64.721 64.721 61.281 3.440 RESID 43 (I): CB 39.511 39.511 36.685 2.826 RESID 43 (I): H 7.321 7.321 6.998 0.323 RESID 44 (W): N 124.439 124.439 123.227 1.212 RESID 44 (W): HA 4.049 4.049 4.211 -0.162 RESID 44 (W): C 181.073 181.073 177.896 3.177 RESID 44 (W): CA 63.008 63.008 61.413 1.595 RESID 44 (W): CB 30.286 30.286 29.282 1.004 RESID 44 (W): H 8.016 8.016 7.047 0.969 RESID 45 (W): N 121.640 121.640 118.678 2.962 RESID 45 (W): HA 4.537 4.537 4.563 -0.026 RESID 45 (W): C 178.515 178.515 179.270 -0.755 RESID 45 (W): CA 58.862 58.862 59.643 -0.781 RESID 45 (W): CB 28.572 28.572 28.494 0.078 RESID 45 (W): H 10.044 10.044 8.173 1.871 RESID 46 (Q): N 120.394 120.394 118.375 2.019 RESID 46 (Q): HA 4.276 4.276 3.981 0.295 RESID 46 (Q): C 180.992 180.992 178.293 2.699 RESID 46 (Q): CA 59.809 59.809 58.998 0.811 RESID 46 (Q): CB 26.732 26.732 28.091 -1.359 RESID 46 (Q): H 8.652 8.652 8.253 0.399 RESID 47 (H): N 118.999 118.999 118.332 0.667 RESID 47 (H): HA 4.304 4.304 4.222 0.082 RESID 47 (H): C 175.745 175.745 175.594 0.151 RESID 47 (H): CA 53.405 53.405 58.396 -4.991 RESID 47 (H): CB 28.839 28.839 29.407 -0.568 RESID 47 (H): H 8.640 8.640 7.622 1.018 RESID 48 (N): N 115.577 115.577 115.392 0.185 RESID 48 (N): HA 4.387 4.387 4.572 -0.185 RESID 48 (N): C 172.379 172.379 174.341 -1.962 RESID 48 (N): CA 53.783 53.783 52.615 1.168 RESID 48 (N): CB 38.582 38.582 38.149 0.433 RESID 48 (N): H 7.851 7.851 7.659 0.192 RESID 49 (R): N 114.746 114.746 115.282 -0.536 RESID 49 (R): HA 3.837 3.837 4.001 -0.164 RESID 49 (R): C 175.105 175.105 175.574 -0.469 RESID 49 (R): CA 57.252 57.252 56.598 0.654 RESID 49 (R): CB 26.100 26.100 26.852 -0.751 RESID 49 (R): H 7.790 7.790 8.103 -0.313 RESID 50 (V): N 120.612 120.612 118.324 2.288 RESID 50 (V): HA 4.169 4.169 3.991 0.178 RESID 50 (V): C 178.261 178.261 175.380 2.881 RESID 50 (V): CA 63.272 63.272 63.212 0.060 RESID 50 (V): CB 31.060 31.060 33.194 -2.134 RESID 50 (V): H 8.556 8.556 7.598 0.958 RESID 51 (T): N 122.788 122.788 117.057 5.731 RESID 51 (T): HA 4.761 4.761 4.569 0.193 RESID 51 (T): C 176.097 176.097 175.609 0.488 RESID 51 (T): CA 60.823 60.823 59.754 1.069 RESID 51 (T): CB 71.497 71.497 70.934 0.563 RESID 51 (T): H 8.706 8.706 8.172 0.534 RESID 52 (L): N 120.755 120.755 127.895 -7.140 RESID 52 (L): HA 3.996 3.996 4.024 -0.028 RESID 52 (L): C 179.154 179.154 178.262 0.892 RESID 52 (L): CA 58.472 58.472 57.731 0.741 RESID 52 (L): CB 40.238 40.238 41.526 -1.288 RESID 52 (L): H 8.990 8.990 8.944 0.046 RESID 53 (D): N 117.391 117.391 116.756 0.635 RESID 53 (D): HA 4.547 4.547 4.332 0.215 RESID 53 (D): C 178.795 178.795 178.871 -0.076 RESID 53 (D): CA 57.267 57.267 57.087 0.180 RESID 53 (D): CB 40.462 40.462 40.193 0.269 RESID 53 (D): H 8.204 8.204 8.197 0.008 RESID 54 (Q): N 119.886 119.886 119.603 0.283 RESID 54 (Q): C 179.913 179.913 177.879 2.034 RESID 54 (Q): CA 59.022 59.022 58.443 0.579 RESID 54 (Q): CB 29.100 29.100 29.079 0.021 RESID 54 (Q): H 7.761 7.761 7.699 0.062 RESID 55 (I): N 121.501 121.501 120.344 1.157 RESID 55 (I): C 177.425 177.425 177.966 -0.541 RESID 55 (I): CA 61.603 61.603 63.721 -2.119 RESID 55 (I): CB 33.900 33.900 36.370 -2.470 RESID 55 (I): H 7.864 7.864 7.644 0.220 RESID 56 (D): N 122.017 122.017 120.049 1.968 RESID 56 (D): HA 4.337 4.337 3.392 0.945 RESID 56 (D): C 177.692 177.692 177.886 -0.194 RESID 56 (D): CA 58.337 58.337 57.344 0.993 RESID 56 (D): CB 42.299 42.299 40.304 1.995 RESID 56 (D): H 8.840 8.840 8.584 0.256 RESID 57 (T): N 114.652 114.652 115.006 -0.354 RESID 57 (T): HA 4.239 4.239 3.955 0.284 RESID 57 (T): C 176.138 176.138 176.263 -0.125 RESID 57 (T): CA 67.433 67.433 65.618 1.815 RESID 57 (T): CB 68.636 68.636 68.647 -0.011 RESID 57 (T): H 8.148 8.148 7.605 0.543 RESID 58 (F): N 124.453 124.453 122.475 1.978 RESID 58 (F): HA 4.598 4.598 4.313 0.285 RESID 58 (F): C 176.122 176.122 176.041 0.081 RESID 58 (F): CA 59.150 59.150 60.573 -1.423 RESID 58 (F): CB 38.571 38.571 39.035 -0.464 RESID 58 (F): H 7.650 7.650 7.201 0.449 RESID 59 (L): N 120.652 120.652 120.396 0.256 RESID 59 (L): HA 3.423 3.423 3.249 0.174 RESID 59 (L): C 179.603 179.603 178.711 0.892 RESID 59 (L): CA 57.710 57.710 58.196 -0.486 RESID 59 (L): CB 39.800 39.800 41.895 -2.095 RESID 59 (L): H 8.543 8.543 8.609 -0.066 RESID 60 (K): N 119.870 119.870 118.957 0.913 RESID 60 (K): HA 3.563 3.563 3.781 -0.218 RESID 60 (K): C 178.258 178.258 179.228 -0.970 RESID 60 (K): CA 59.797 59.797 59.306 0.491 RESID 60 (K): CB 32.464 32.464 32.040 0.424 RESID 60 (K): H 8.105 8.105 7.846 0.259 RESID 61 (L): N 120.600 120.600 116.036 4.564 RESID 61 (L): HA 4.117 4.117 4.034 0.083 RESID 61 (L): C 178.029 178.029 177.029 1.000 RESID 61 (L): CA 56.880 56.880 57.267 -0.387 RESID 61 (L): CB 42.059 42.059 41.442 0.617 RESID 61 (L): H 7.496 7.496 7.384 0.112 RESID 62 (A): N 118.900 118.900 119.368 -0.468 RESID 62 (A): HA 3.901 3.901 4.277 -0.376 RESID 62 (A): C 178.505 178.505 177.865 0.640 RESID 62 (A): CA 54.603 54.603 52.090 2.514 RESID 62 (A): CB 19.400 19.400 19.655 -0.255 RESID 62 (A): H 7.827 7.827 7.576 0.251 RESID 63 (S): N 111.351 111.351 114.176 -2.825 RESID 63 (S): HA 3.390 3.390 4.450 -1.060 RESID 63 (S): C 170.257 170.257 173.799 -3.542 RESID 63 (S): CA 59.687 59.687 57.391 2.296 RESID 63 (S): CB 62.300 62.300 64.234 -1.934 RESID 63 (S): H 7.839 7.839 7.814 0.025 RESID 67 (Q): N 122.300 122.300 115.475 6.825 RESID 67 (Q): HA 4.009 4.009 3.993 0.016 RESID 67 (Q): C 176.000 176.000 175.799 0.201 RESID 67 (Q): CA 56.950 56.950 56.821 0.130 RESID 67 (Q): CB 26.500 26.500 26.646 -0.146 RESID 67 (Q): H 8.201 8.201 8.326 -0.125 RESID 68 (G): N 105.200 105.200 104.090 1.110 RESID 68 (G): C 174.914 174.914 174.263 0.651 RESID 68 (G): CA 45.622 45.622 45.420 0.202 RESID 68 (G): H 8.512 8.512 7.878 0.634 RESID 69 (A): N 125.585 125.585 128.099 -2.514 RESID 69 (A): HA 4.020 4.020 4.064 -0.044 RESID 69 (A): C 180.176 180.176 179.244 0.932 RESID 69 (A): CA 55.000 55.000 54.460 0.540 RESID 69 (A): CB 18.200 18.200 18.920 -0.720 RESID 69 (A): H 8.046 8.046 8.582 -0.536 RESID 70 (K): N 116.500 116.500 118.337 -1.837 RESID 70 (K): HA 3.923 3.923 4.138 -0.215 RESID 70 (K): C 176.800 176.800 178.019 -1.219 RESID 70 (K): CA 58.530 58.530 57.612 0.918 RESID 70 (K): H 7.928 7.928 8.639 -0.711 RESID 71 (Y): N 116.400 116.400 119.661 -3.261 RESID 71 (Y): HA 5.173 5.173 4.220 0.953 RESID 71 (Y): C 175.800 175.800 176.727 -0.927 RESID 71 (Y): CA 55.810 55.810 60.589 -4.779 RESID 71 (Y): CB 40.500 40.500 37.886 2.614 RESID 71 (Y): H 7.465 7.465 8.234 -0.769 RESID 72 (N): N 120.200 120.200 115.722 4.478 RESID 72 (N): HA 4.421 4.421 4.077 0.344 RESID 72 (N): C 176.000 176.000 177.345 -1.345 RESID 72 (N): CA 56.600 56.600 54.382 2.218 RESID 72 (N): CB 38.690 38.690 38.214 0.476 RESID 72 (N): H 7.675 7.675 7.704 -0.029 RESID 73 (Q): N 119.800 119.800 120.683 -0.883 RESID 73 (Q): HA 4.212 4.212 4.097 0.115 RESID 73 (Q): C 178.600 178.600 177.999 0.601 RESID 73 (Q): CA 59.610 59.610 58.568 1.042 RESID 73 (Q): CB 29.460 29.460 28.246 1.214 RESID 73 (Q): H 9.111 9.111 7.330 1.781 RESID 74 (I): N 119.200 119.200 116.269 2.931 RESID 74 (I): HA 4.409 4.409 3.939 0.470 RESID 74 (I): C 177.100 177.100 176.892 0.208 RESID 74 (I): CA 63.410 63.410 63.023 0.388 RESID 74 (I): CB 37.700 37.700 36.980 0.721 RESID 74 (I): H 7.944 7.944 7.472 0.472 RESID 75 (Y): N 119.600 119.600 120.777 -1.177 RESID 75 (Y): HA 3.891 3.891 4.348 -0.457 RESID 75 (Y): C 176.800 176.800 176.741 0.059 RESID 75 (Y): CA 62.650 62.650 60.314 2.336 RESID 75 (Y): CB 38.950 38.950 39.459 -0.509 RESID 75 (Y): H 6.718 6.718 7.634 -0.916 RESID 76 (N): N 115.900 115.900 118.957 -3.057 RESID 76 (N): HA 4.385 4.385 4.308 0.077 RESID 76 (N): C 178.600 178.600 176.724 1.876 RESID 76 (N): CA 56.310 56.310 56.713 -0.403 RESID 76 (N): H 8.901 8.901 7.969 0.932 RESID 77 (S): N 117.000 117.000 115.523 1.477 RESID 77 (S): HA 4.219 4.219 4.024 0.195 RESID 77 (S): C 176.800 176.800 176.597 0.203 RESID 77 (S): CA 62.600 62.600 61.605 0.995 RESID 77 (S): H 8.512 8.512 7.815 0.697 RESID 78 (Y): N 125.400 125.400 123.362 2.038 RESID 78 (Y): HA 4.379 4.379 4.365 0.014 RESID 78 (Y): C 176.600 176.600 176.992 -0.392 RESID 78 (Y): CA 59.800 59.800 61.593 -1.793 RESID 78 (Y): CB 37.200 37.200 38.390 -1.190 RESID 78 (Y): H 8.299 8.299 8.112 0.187 RESID 79 (M): N 118.400 118.400 117.485 0.915 RESID 79 (M): HA 3.421 3.421 3.850 -0.429 RESID 79 (M): C 178.400 178.400 178.275 0.125 RESID 79 (M): CA 60.400 60.400 59.399 1.001 RESID 79 (M): CB 32.750 32.750 32.383 0.367 RESID 79 (M): H 8.264 8.264 7.663 0.601 RESID 80 (M): N 117.172 117.172 116.636 0.536 RESID 80 (M): HA 4.136 4.136 4.218 -0.082 RESID 80 (M): C 179.418 179.418 178.747 0.671 RESID 80 (M): CA 58.419 58.419 57.518 0.901 RESID 80 (M): CB 32.400 32.400 31.456 0.944 RESID 80 (M): H 7.907 7.907 8.414 -0.507 RESID 81 (H): N 121.510 121.510 119.291 2.219 RESID 81 (H): HA 4.123 4.123 4.234 -0.111 RESID 81 (H): C 177.339 177.339 178.119 -0.780 RESID 81 (H): CA 60.130 60.130 59.405 0.725 RESID 81 (H): CB 29.556 29.556 29.964 -0.408 RESID 81 (H): H 8.115 8.115 7.747 0.368 RESID 82 (L): N 117.015 117.015 117.098 -0.083 RESID 82 (L): HA 3.856 3.856 4.131 -0.275 RESID 82 (L): C 178.330 178.330 177.847 0.483 RESID 82 (L): CA 56.000 56.000 55.870 0.130 RESID 82 (L): CB 42.503 42.503 41.842 0.661 RESID 82 (L): H 7.979 7.979 8.010 -0.031 RESID 83 (G): N 106.661 106.661 107.298 -0.637 RESID 83 (G): C 174.964 174.964 174.896 0.068 RESID 83 (G): CA 45.799 45.799 45.631 0.168 RESID 83 (G): H 7.755 7.755 7.742 0.013 RESID 84 (L): N 120.273 120.273 114.900 5.373 RESID 84 (L): HA 4.399 4.399 4.920 -0.521 RESID 84 (L): C 177.302 177.302 176.557 0.745 RESID 84 (L): CA 55.048 55.048 53.437 1.611 RESID 84 (L): CB 42.662 42.662 41.650 1.012 RESID 84 (L): H 7.568 7.568 7.606 -0.038 RESID 85 (T): N 111.602 111.602 115.377 -3.775 RESID 85 (T): HA 4.291 4.291 4.420 -0.129 RESID 85 (T): C 175.115 175.115 175.952 -0.837 RESID 85 (T): CA 62.122 62.122 63.495 -1.373 RESID 85 (T): CB 69.882 69.882 69.882 0.000 RESID 85 (T): H 8.005 8.005 7.575 0.430 RESID 86 (G): N 110.816 110.816 112.935 -2.119 RESID 86 (G): C 173.491 173.491 174.162 -0.671 RESID 86 (G): CA 45.335 45.335 45.088 0.247 RESID 86 (G): H 8.246 8.246 8.913 -0.667 RESID 87 (Y): N 119.845 119.845 120.339 -0.494 RESID 87 (Y): HA 4.505 4.505 4.531 -0.026 RESID 87 (Y): C 175.166 175.166 175.250 -0.084 RESID 87 (Y): CA 58.010 58.010 56.951 1.059 RESID 87 (Y): CB 39.058 39.058 38.431 0.627 RESID 87 (Y): H 7.935 7.935 8.361 -0.426 RESID 88 (E): N 125.299 125.299 120.744 4.555 RESID 88 (E): HA 4.517 4.517 4.229 0.288 RESID 88 (E): C 174.024 174.024 174.506 -0.482 RESID 88 (E): CA 53.851 53.851 55.734 -1.883 RESID 88 (E): CB 30.050 30.050 29.482 0.568 RESID 88 (E): H 8.205 8.205 8.215 -0.010 RESID 89 (P): HA 4.302 4.302 4.525 -0.223 RESID 89 (P): C 176.800 176.800 176.154 0.646 RESID 89 (P): CA 63.237 63.237 63.129 0.108 RESID 89 (P): CB 32.100 32.100 32.498 -0.398 RESID 90 (N): N 118.411 118.411 117.455 0.956 RESID 90 (N): HA 4.658 4.658 4.722 -0.064 RESID 90 (N): C 175.462 175.462 175.134 0.328 RESID 90 (N): CA 53.497 53.497 52.922 0.575 RESID 90 (N): CB 38.809 38.809 39.428 -0.619 RESID 90 (N): H 8.649 8.649 7.947 0.702 RESID 91 (S): N 116.049 116.049 114.950 1.099 RESID 91 (S): HA 4.396 4.396 4.441 -0.045 RESID 91 (S): C 174.844 174.844 175.370 -0.526 RESID 91 (S): CA 58.769 58.769 58.224 0.545 RESID 91 (S): CB 63.927 63.927 63.926 0.001 RESID 91 (S): H 8.255 8.255 8.529 -0.274 RESID 92 (S): N 117.736 117.736 117.322 0.414 RESID 92 (S): HA 4.414 4.414 4.468 -0.054 RESID 92 (S): C 174.749 174.749 173.886 0.863 RESID 92 (S): CA 58.651 58.651 58.438 0.213 RESID 92 (S): CB 63.952 63.952 63.466 0.486 RESID 92 (S): H 8.399 8.399 8.100 0.299 RESID 93 (S): N 117.731 117.731 116.794 0.937 RESID 93 (S): HA 4.437 4.437 4.664 -0.227 RESID 93 (S): C 174.918 174.918 172.685 2.233 RESID 93 (S): CA 58.696 58.696 57.477 1.219 RESID 93 (S): CB 63.822 63.822 64.903 -1.081 RESID 93 (S): H 8.308 8.308 8.282 0.026 RESID 94 (V): N 121.028 121.028 118.068 2.960 RESID 94 (V): HA 4.020 4.020 4.491 -0.471 RESID 94 (V): C 176.301 176.301 174.716 1.585 RESID 94 (V): CA 63.176 63.176 62.018 1.158 RESID 94 (V): CB 32.797 32.797 34.117 -1.320 RESID 94 (V): H 8.026 8.026 8.237 -0.211 RESID 95 (D): N 122.997 122.997 124.605 -1.608 RESID 95 (D): HA 4.537 4.537 4.745 -0.208 RESID 95 (D): C 176.937 176.937 177.233 -0.296 RESID 95 (D): CA 54.806 54.806 55.896 -1.090 RESID 95 (D): CB 41.014 41.014 42.705 -1.691 RESID 95 (D): H 8.274 8.274 8.915 -0.641 RESID 96 (K): N 121.796 121.796 121.720 0.076 RESID 96 (K): HA 4.163 4.163 4.134 0.029 RESID 96 (K): C 177.534 177.534 178.504 -0.970 RESID 96 (K): CA 57.500 57.500 58.715 -1.215 RESID 96 (K): CB 32.171 32.171 31.889 0.282 RESID 96 (K): H 8.159 8.159 8.316 -0.157 RESID 97 (L): N 121.703 121.703 119.498 2.205 RESID 97 (L): HA 4.216 4.216 4.117 0.099 RESID 97 (L): C 177.892 177.892 177.932 -0.040 RESID 97 (L): CA 56.024 56.024 56.700 -0.676 RESID 97 (L): CB 41.755 41.755 41.822 -0.067 RESID 97 (L): H 8.097 8.097 7.792 0.305 RESID 98 (A): N 123.261 123.261 120.480 2.781 RESID 98 (A): HA 4.158 4.158 4.106 0.052 RESID 98 (A): C 178.590 178.590 177.535 1.055 RESID 98 (A): CA 53.201 53.201 53.656 -0.454 RESID 98 (A): CB 18.643 18.643 18.615 0.028 RESID 98 (A): H 7.998 7.998 7.547 0.451 RESID 99 (A): N 121.686 121.686 121.994 -0.308 RESID 99 (A): HA 4.173 4.173 4.434 -0.261 RESID 99 (A): C 178.303 178.303 176.503 1.800 RESID 99 (A): CA 53.182 53.182 51.491 1.691 RESID 99 (A): CB 18.638 18.638 20.230 -1.592 RESID 99 (A): H 8.009 8.009 7.431 0.578 RESID 100 (A): N 121.570 121.570 121.933 -0.363 RESID 100 (A): HA 4.218 4.218 4.569 -0.351 RESID 100 (A): C 178.276 178.276 177.137 1.139 RESID 100 (A): CA 52.889 52.889 51.544 1.345 RESID 100 (A): CB 18.756 18.756 20.963 -2.207 RESID 100 (A): H 7.950 7.950 8.127 -0.177 RESID 101 (L): N 120.160 120.160 122.019 -1.859 RESID 101 (L): HA 4.223 4.223 4.089 0.134 RESID 101 (L): C 177.673 177.673 176.925 0.748 RESID 101 (L): CA 55.529 55.529 55.022 0.507 RESID 101 (L): CB 42.213 42.213 40.620 1.593 RESID 101 (L): H 7.931 7.931 8.572 -0.641 N HA C CA CB H RESID 3 (F): -0.988 -0.188 -0.333 0.964 1.219 0.516 RESID 4 (N): -3.564 -0.481 -0.052 -0.211 -0.095 -0.335 RESID 5 (L): 3.079 -0.095 0.827 1.518 0.291 0.129 RESID 6 (A): 0.125 -0.559 1.212 1.867 -1.666 0.360 RESID 7 (S): -2.108 -0.274 0.852 0.468 -0.572 -0.533 RESID 8 (L): 0.153 -0.528 0.761 0.868 0.125 -0.630 RESID 9 (N): -5.350 -0.305 0.671 -0.490 -0.166 -0.833 RESID 10 (E): 1.092 -1.260 0.141 1.582 -0.712 -0.093 RESID 11 (E): -2.076 -0.437 2.704 1.324 -0.759 -0.607 RESID 12 (M): 2.590 -0.134 0.093 1.414 -0.272 -0.026 RESID 13 (F): 0.585 -0.045 1.571 -2.493 -2.034 -0.010 RESID 14 (N): -0.938 -0.054 0.482 -1.142 -0.958 -0.650 RESID 15 (V): 4.641 0.101 0.909 -1.541 0.529 -1.001 RESID 16 (A): 6.180 -0.088 1.029 0.996 -0.779 0.210 RESID 17 (A): -3.127 -0.296 0.593 -0.082 -1.012 -0.529 RESID 18 (L): 1.055 -0.286 0.995 0.063 -1.595 -0.269 RESID 19 (T): -5.198 -0.202 0.880 0.221 0.447 0.001 RESID 20 (K): -2.613 0.332 1.491 -1.321 -0.367 -0.352 RESID 21 (R): 5.471 -0.329 0.181 1.725 0.170 0.601 RESID 22 (A): -3.795 -0.127 1.837 0.679 0.602 0.611 RESID 23 (D): -3.280 -0.000 0.136 0.095 0.778 -1.794 RESID 24 (A): 2.570 0.071 -0.766 0.016 -0.697 -0.257 RESID 25 (K): -1.273 -0.090 -1.208 1.622 0.459 1.133 RESID 26 (K): -1.927 -0.171 0.074 0.513 0.041 -0.209 RESID 27 (L): -1.046 0.062 -0.547 0.528 -1.639 -0.537 RESID 28 (A): -0.446 -0.596 -0.160 1.229 -1.559 0.345 RESID 29 (K): -5.111 -0.194 1.392 0.821 0.064 0.037 RESID 30 (Q): 1.051 -0.033 0.839 0.553 0.854 -0.026 RESID 31 (L): -0.811 -0.401 1.110 1.071 -1.307 0.688 RESID 32 (M): 0.020 -0.304 1.532 0.199 -0.092 0.375 RESID 33 (G): -5.265 ----- -0.625 0.285 ----- -0.095 RESID 34 (N): -4.756 -0.005 -1.792 -0.925 -0.124 -1.118 RESID 35 (D): -1.120 -0.008 0.217 -0.060 -0.832 -0.043 RESID 36 (K): -0.450 -0.043 1.386 0.144 0.260 -0.122 RESID 37 (L): 2.258 -0.280 -0.466 -0.038 0.394 -0.283 RESID 38 (A): -0.344 -0.558 -2.852 -0.073 -1.245 -0.486 RESID 39 (D): -5.065 -0.475 0.341 -0.211 0.151 -0.367 RESID 40 (A): -0.807 -0.423 0.667 0.742 -1.313 -0.731 RESID 41 (A): 1.417 -0.672 -0.582 0.501 -1.712 -0.121 RESID 42 (Y): -1.888 -0.221 1.672 -2.443 -2.604 -0.790 RESID 43 (I): -0.143 0.390 0.823 3.440 2.826 0.323 RESID 44 (W): 1.212 -0.162 3.177 1.595 1.004 0.969 RESID 45 (W): 2.962 -0.026 -0.755 -0.781 0.078 1.871 RESID 46 (Q): 2.019 0.295 2.699 0.811 -1.359 0.399 RESID 47 (H): 0.667 0.082 0.151 -4.991 -0.568 1.018 RESID 48 (N): 0.185 -0.185 -1.962 1.168 0.433 0.192 RESID 49 (R): -0.536 -0.164 -0.469 0.654 -0.751 -0.313 RESID 50 (V): 2.288 0.178 2.881 0.060 -2.134 0.958 RESID 51 (T): 5.731 0.193 0.488 1.069 0.563 0.534 RESID 52 (L): -7.140 -0.028 0.892 0.741 -1.288 0.046 RESID 53 (D): 0.635 0.215 -0.076 0.180 0.269 0.008 RESID 54 (Q): 0.283 ----- 2.034 0.579 0.021 0.062 RESID 55 (I): 1.157 ----- -0.541 -2.119 -2.470 0.220 RESID 56 (D): 1.968 0.945 -0.194 0.993 1.995 0.256 RESID 57 (T): -0.354 0.284 -0.125 1.815 -0.011 0.543 RESID 58 (F): 1.978 0.285 0.081 -1.423 -0.464 0.449 RESID 59 (L): 0.256 0.174 0.892 -0.486 -2.095 -0.066 RESID 60 (K): 0.913 -0.218 -0.970 0.491 0.424 0.259 RESID 61 (L): 4.564 0.083 1.000 -0.387 0.617 0.112 RESID 62 (A): -0.468 -0.376 0.640 2.514 -0.255 0.251 RESID 63 (S): -2.825 -1.060 -3.542 2.296 -1.934 0.025 RESID 67 (Q): 6.825 0.016 0.201 0.130 -0.146 -0.125 RESID 68 (G): 1.110 ----- 0.651 0.202 ----- 0.634 RESID 69 (A): -2.514 -0.044 0.932 0.540 -0.720 -0.536 RESID 70 (K): -1.837 -0.215 -1.219 0.918 ----- -0.711 RESID 71 (Y): -3.261 0.953 -0.927 -4.779 2.614 -0.769 RESID 72 (N): 4.478 0.344 -1.345 2.218 0.476 -0.029 RESID 73 (Q): -0.883 0.115 0.601 1.042 1.214 1.781 RESID 74 (I): 2.931 0.470 0.208 0.388 0.721 0.472 RESID 75 (Y): -1.177 -0.457 0.059 2.336 -0.509 -0.916 RESID 76 (N): -3.057 0.077 1.876 -0.403 ----- 0.932 RESID 77 (S): 1.477 0.195 0.203 0.995 ----- 0.697 RESID 78 (Y): 2.038 0.014 -0.392 -1.793 -1.190 0.187 RESID 79 (M): 0.915 -0.429 0.125 1.001 0.367 0.601 RESID 80 (M): 0.536 -0.082 0.671 0.901 0.944 -0.507 RESID 81 (H): 2.219 -0.111 -0.780 0.725 -0.408 0.368 RESID 82 (L): -0.083 -0.275 0.483 0.130 0.661 -0.031 RESID 83 (G): -0.637 ----- 0.068 0.168 ----- 0.013 RESID 84 (L): 5.373 -0.521 0.745 1.611 1.012 -0.038 RESID 85 (T): -3.775 -0.129 -0.837 -1.373 0.000 0.430 RESID 86 (G): -2.119 ----- -0.671 0.247 ----- -0.667 RESID 87 (Y): -0.494 -0.026 -0.084 1.059 0.627 -0.426 RESID 88 (E): 4.555 0.288 -0.482 -1.883 0.568 -0.010 RESID 89 (P): ----- -0.223 0.646 0.108 -0.398 ----- RESID 90 (N): 0.956 -0.064 0.328 0.575 -0.619 0.702 RESID 91 (S): 1.099 -0.045 -0.526 0.545 0.001 -0.274 RESID 92 (S): 0.414 -0.054 0.863 0.213 0.486 0.299 RESID 93 (S): 0.937 -0.227 2.233 1.219 -1.081 0.026 RESID 94 (V): 2.960 -0.471 1.585 1.158 -1.320 -0.211 RESID 95 (D): -1.608 -0.208 -0.296 -1.090 -1.691 -0.641 RESID 96 (K): 0.076 0.029 -0.970 -1.215 0.282 -0.157 RESID 97 (L): 2.205 0.099 -0.040 -0.676 -0.067 0.305 RESID 98 (A): 2.781 0.052 1.055 -0.454 0.028 0.451 RESID 99 (A): -0.308 -0.261 1.800 1.691 -1.592 0.578 RESID 100 (A): -0.363 -0.351 1.139 1.345 -2.207 -0.177 RESID 101 (L): -1.859 0.134 0.748 0.507 1.593 -0.641 DATA CS_STAT_INFO N RMS: 2.745 ppm Count: 96 Average Difference: -0.045 +/- 2.759 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 99 Average Difference: 0.099 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 97 Average Difference: -0.347 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 1.347 ppm Count: 97 Average Difference: -0.287 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.094 ppm Count: 90 Average Difference: 0.255 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 96 Average Difference: -0.024 +/- 0.586 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.138 118.138 118.473 -0.335 RESID 2 (N): HA 4.638 4.638 4.561 0.077 RESID 2 (N): C 174.541 174.541 174.694 -0.153 RESID 2 (N): CA 53.194 53.194 53.388 -0.194 RESID 2 (N): CB 39.191 39.191 37.839 1.352 RESID 2 (N): H 8.331 8.331 8.483 -0.152 RESID 3 (F): N 121.233 121.233 119.399 1.834 RESID 3 (F): HA 4.418 4.418 4.451 -0.033 RESID 3 (F): C 174.939 174.939 175.529 -0.590 RESID 3 (F): CA 57.817 57.817 57.222 0.595 RESID 3 (F): CB 39.377 39.377 37.087 2.290 RESID 3 (F): H 8.358 8.358 8.356 0.002 RESID 4 (N): N 121.091 121.091 120.643 0.448 RESID 4 (N): HA 4.614 4.614 4.897 -0.283 RESID 4 (N): C 175.107 175.107 174.598 0.509 RESID 4 (N): CA 52.869 52.869 53.062 -0.193 RESID 4 (N): CB 38.853 38.853 41.342 -2.489 RESID 4 (N): H 8.333 8.333 8.039 0.294 RESID 5 (L): N 123.882 123.882 125.000 -1.118 RESID 5 (L): HA 4.597 4.597 4.447 0.150 RESID 5 (L): C 177.372 177.372 175.846 1.526 RESID 5 (L): CA 56.030 56.030 54.872 1.158 RESID 5 (L): CB 41.775 41.775 40.354 1.421 RESID 5 (L): H 8.259 8.259 8.690 -0.431 RESID 6 (A): N 122.630 122.630 125.828 -3.198 RESID 6 (A): HA 4.213 4.213 4.583 -0.370 RESID 6 (A): C 178.088 178.088 176.172 1.916 RESID 6 (A): CA 53.201 53.201 51.922 1.279 RESID 6 (A): CB 18.533 18.533 20.096 -1.562 RESID 6 (A): H 8.132 8.132 8.131 0.001 RESID 7 (S): N 113.309 113.309 116.477 -3.168 RESID 7 (S): HA 4.333 4.333 4.739 -0.406 RESID 7 (S): C 174.347 174.347 174.412 -0.065 RESID 7 (S): CA 58.244 58.244 57.590 0.654 RESID 7 (S): CB 63.655 63.655 64.446 -0.791 RESID 7 (S): H 7.866 7.866 8.258 -0.392 RESID 8 (L): N 123.236 123.236 118.319 4.917 RESID 8 (L): HA 4.156 4.156 4.762 -0.606 RESID 8 (L): C 176.617 176.617 175.854 0.763 RESID 8 (L): CA 55.368 55.368 54.534 0.834 RESID 8 (L): CB 42.800 42.800 42.218 0.582 RESID 8 (L): H 7.786 7.786 8.093 -0.307 RESID 9 (N): N 120.087 120.087 121.236 -1.149 RESID 9 (N): HA 4.502 4.502 4.911 -0.409 RESID 9 (N): C 175.557 175.557 174.982 0.575 RESID 9 (N): CA 52.922 52.922 52.995 -0.073 RESID 9 (N): CB 38.529 38.529 38.086 0.443 RESID 9 (N): H 8.127 8.127 8.603 -0.476 RESID 10 (E): N 121.943 121.943 118.861 3.082 RESID 10 (E): HA 3.419 3.419 4.708 -1.289 RESID 10 (E): C 176.176 176.176 176.228 -0.052 RESID 10 (E): CA 58.261 58.261 56.844 1.417 RESID 10 (E): CB 29.371 29.371 30.133 -0.762 RESID 10 (E): H 8.479 8.479 7.874 0.605 RESID 11 (E): N 117.932 117.932 117.587 0.345 RESID 11 (E): HA 3.893 3.893 4.348 -0.455 RESID 11 (E): C 178.292 178.292 175.677 2.615 RESID 11 (E): CA 57.418 57.418 55.941 1.477 RESID 11 (E): CB 28.967 28.967 28.358 0.609 RESID 11 (E): H 7.876 7.876 8.108 -0.232 RESID 12 (M): N 118.969 118.969 116.768 2.201 RESID 12 (M): HA 3.810 3.810 3.993 -0.183 RESID 12 (M): C 175.419 175.419 175.129 0.290 RESID 12 (M): CA 57.481 57.481 55.614 1.867 RESID 12 (M): CB 32.160 32.160 32.560 -0.400 RESID 12 (M): H 7.524 7.524 7.581 -0.057 RESID 13 (F): N 113.294 113.294 114.437 -1.143 RESID 13 (F): HA 4.463 4.463 4.436 0.027 RESID 13 (F): C 176.009 176.009 174.590 1.419 RESID 13 (F): CA 54.932 54.932 57.542 -2.610 RESID 13 (F): CB 37.856 37.856 39.158 -1.302 RESID 13 (F): H 6.975 6.975 6.971 0.004 RESID 14 (N): N 116.706 116.706 119.211 -2.505 RESID 14 (N): HA 4.778 4.778 4.962 -0.184 RESID 14 (N): C 176.202 176.202 176.672 -0.470 RESID 14 (N): CA 52.333 52.333 53.623 -1.290 RESID 14 (N): CB 36.421 36.421 37.843 -1.422 RESID 14 (N): H 7.211 7.211 8.150 -0.939 RESID 15 (V): N 121.352 121.352 113.874 7.478 RESID 15 (V): HA 3.642 3.642 3.651 -0.009 RESID 15 (V): C 177.523 177.523 175.663 1.860 RESID 15 (V): CA 63.407 63.407 64.431 -1.024 RESID 15 (V): CB 31.120 31.120 30.993 0.127 RESID 15 (V): H 7.971 7.971 8.869 -0.898 RESID 16 (A): N 124.345 124.345 120.478 3.867 RESID 16 (A): HA 4.170 4.170 4.260 -0.090 RESID 16 (A): C 178.288 178.288 177.577 0.711 RESID 16 (A): CA 54.170 54.170 53.084 1.086 RESID 16 (A): CB 17.945 17.945 19.174 -1.229 RESID 16 (A): H 8.414 8.414 7.928 0.486 RESID 17 (A): N 116.960 116.960 120.466 -3.506 RESID 17 (A): HA 4.309 4.309 4.625 -0.316 RESID 17 (A): C 177.660 177.660 177.277 0.383 RESID 17 (A): CA 51.666 51.666 51.898 -0.232 RESID 17 (A): CB 19.331 19.331 20.550 -1.219 RESID 17 (A): H 7.099 7.099 8.063 -0.964 RESID 18 (L): N 119.640 119.640 119.254 0.386 RESID 18 (L): HA 4.479 4.479 4.666 -0.187 RESID 18 (L): C 176.424 176.424 175.586 0.838 RESID 18 (L): CA 54.960 54.960 55.188 -0.228 RESID 18 (L): CB 42.000 42.000 42.822 -0.822 RESID 18 (L): H 7.256 7.256 7.890 -0.634 RESID 19 (T): N 110.240 110.240 115.811 -5.571 RESID 19 (T): HA 4.389 4.389 4.592 -0.203 RESID 19 (T): C 174.905 174.905 174.038 0.867 RESID 19 (T): CA 61.970 61.970 61.572 0.398 RESID 19 (T): CB 70.500 70.500 70.014 0.486 RESID 19 (T): H 8.319 8.319 8.313 0.006 RESID 20 (K): N 121.645 121.645 124.361 -2.716 RESID 20 (K): HA 4.724 4.724 4.406 0.318 RESID 20 (K): C 177.100 177.100 175.618 1.482 RESID 20 (K): CA 54.890 54.890 56.201 -1.311 RESID 20 (K): CB 33.700 33.700 34.048 -0.348 RESID 20 (K): H 7.854 7.854 8.174 -0.320 RESID 21 (R): N 126.200 126.200 120.850 5.350 RESID 21 (R): HA 3.831 3.831 4.176 -0.345 RESID 21 (R): C 178.431 178.431 178.296 0.135 RESID 21 (R): CA 60.280 60.280 58.471 1.809 RESID 21 (R): CB 30.600 30.600 30.394 0.206 RESID 21 (R): H 9.171 9.171 8.579 0.592 RESID 22 (A): N 118.555 118.555 122.595 -4.040 RESID 22 (A): HA 4.053 4.053 4.178 -0.125 RESID 22 (A): C 180.573 180.573 178.750 1.823 RESID 22 (A): CA 55.480 55.480 54.911 0.569 RESID 22 (A): CB 18.700 18.700 18.170 0.530 RESID 22 (A): H 8.982 8.982 8.380 0.602 RESID 23 (D): N 116.363 116.363 119.532 -3.169 RESID 23 (D): HA 4.455 4.455 4.440 0.015 RESID 23 (D): C 178.418 178.418 178.384 0.034 RESID 23 (D): CA 56.697 56.697 57.002 -0.305 RESID 23 (D): CB 41.260 41.260 40.654 0.605 RESID 23 (D): H 6.880 6.880 8.714 -1.834 RESID 24 (A): N 124.072 124.072 121.091 2.981 RESID 24 (A): HA 4.307 4.307 4.424 -0.117 RESID 24 (A): C 178.301 178.301 179.257 -0.956 RESID 24 (A): CA 55.376 55.376 54.837 0.539 RESID 24 (A): CB 17.900 17.900 18.481 -0.581 RESID 24 (A): H 7.882 7.882 8.201 -0.319 RESID 25 (K): N 118.064 118.064 119.309 -1.245 RESID 25 (K): HA 3.748 3.748 3.930 -0.182 RESID 25 (K): C 177.149 177.149 178.147 -0.998 RESID 25 (K): CA 60.613 60.613 58.924 1.689 RESID 25 (K): CB 32.433 32.433 31.596 0.837 RESID 25 (K): H 8.799 8.799 8.185 0.614 RESID 26 (K): N 116.995 116.995 119.165 -2.170 RESID 26 (K): HA 3.919 3.919 4.139 -0.220 RESID 26 (K): C 179.262 179.262 178.525 0.737 RESID 26 (K): CA 59.980 59.980 59.151 0.829 RESID 26 (K): CB 32.370 32.370 32.325 0.045 RESID 26 (K): H 7.507 7.507 7.977 -0.470 RESID 27 (L): N 118.319 118.319 119.866 -1.547 RESID 27 (L): HA 4.387 4.387 4.163 0.224 RESID 27 (L): C 178.187 178.187 179.012 -0.825 RESID 27 (L): CA 57.928 57.928 57.775 0.153 RESID 27 (L): CB 40.941 40.941 42.245 -1.304 RESID 27 (L): H 7.359 7.359 7.382 -0.023 RESID 28 (A): N 121.257 121.257 120.155 1.102 RESID 28 (A): HA 3.677 3.677 4.341 -0.664 RESID 28 (A): C 179.000 179.000 178.822 0.178 RESID 28 (A): CA 56.364 56.364 54.748 1.616 RESID 28 (A): CB 16.138 16.138 17.849 -1.711 RESID 28 (A): H 8.571 8.571 7.979 0.592 RESID 29 (K): N 114.495 114.495 119.769 -5.274 RESID 29 (K): HA 3.834 3.834 3.915 -0.081 RESID 29 (K): C 180.597 180.597 178.568 2.029 RESID 29 (K): CA 60.073 60.073 59.609 0.464 RESID 29 (K): CB 32.334 32.334 32.276 0.058 RESID 29 (K): H 8.312 8.312 7.733 0.579 RESID 30 (Q): N 119.983 119.983 117.086 2.897 RESID 30 (Q): HA 4.120 4.120 4.196 -0.076 RESID 30 (Q): C 179.114 179.114 178.580 0.534 RESID 30 (Q): CA 59.063 59.063 58.584 0.478 RESID 30 (Q): CB 29.010 29.010 28.235 0.775 RESID 30 (Q): H 7.793 7.793 7.651 0.142 RESID 31 (L): N 117.633 117.633 120.100 -2.467 RESID 31 (L): HA 3.927 3.927 4.263 -0.336 RESID 31 (L): C 178.747 178.747 178.326 0.421 RESID 31 (L): CA 57.608 57.608 57.158 0.450 RESID 31 (L): CB 41.099 41.099 42.265 -1.166 RESID 31 (L): H 8.348 8.348 7.305 1.043 RESID 32 (M): N 115.087 115.087 114.675 0.412 RESID 32 (M): HA 4.291 4.291 4.565 -0.274 RESID 32 (M): C 178.337 178.337 177.990 0.347 RESID 32 (M): CA 56.190 56.190 57.262 -1.072 RESID 32 (M): CB 33.237 33.237 33.314 -0.077 RESID 32 (M): H 8.083 8.083 8.124 -0.041 RESID 33 (G): N 102.979 102.979 108.038 -5.059 RESID 33 (G): C 173.716 173.716 174.415 -0.699 RESID 33 (G): CA 45.341 45.341 45.148 0.193 RESID 33 (G): H 7.514 7.514 7.917 -0.403 RESID 34 (N): N 117.931 117.931 120.618 -2.687 RESID 34 (N): HA 4.911 4.911 4.961 -0.050 RESID 34 (N): C 173.721 173.721 174.952 -1.231 RESID 34 (N): CA 52.465 52.465 52.777 -0.312 RESID 34 (N): CB 39.303 39.303 39.714 -0.411 RESID 34 (N): H 7.176 7.176 8.180 -1.004 RESID 35 (D): N 125.367 125.367 124.957 0.410 RESID 35 (D): HA 4.396 4.396 4.462 -0.066 RESID 35 (D): C 177.810 177.810 177.593 0.217 RESID 35 (D): CA 57.193 57.193 56.908 0.285 RESID 35 (D): CB 40.007 40.007 41.098 -1.091 RESID 35 (D): H 8.857 8.857 8.958 -0.101 RESID 36 (K): N 119.269 119.269 120.454 -1.185 RESID 36 (K): HA 4.146 4.146 4.154 -0.008 RESID 36 (K): C 179.704 179.704 178.209 1.495 RESID 36 (K): CA 58.391 58.391 58.866 -0.475 RESID 36 (K): CB 31.904 31.904 31.983 -0.079 RESID 36 (K): H 7.972 7.972 8.091 -0.119 RESID 37 (L): N 122.961 122.961 119.477 3.484 RESID 37 (L): HA 3.938 3.938 4.279 -0.341 RESID 37 (L): C 177.699 177.699 178.455 -0.756 RESID 37 (L): CA 56.863 56.863 57.086 -0.223 RESID 37 (L): CB 42.072 42.072 41.776 0.296 RESID 37 (L): H 7.370 7.370 7.778 -0.408 RESID 38 (A): N 120.603 120.603 121.227 -0.624 RESID 38 (A): HA 3.270 3.270 3.890 -0.620 RESID 38 (A): C 176.450 176.450 179.581 -3.131 RESID 38 (A): CA 55.268 55.268 55.170 0.098 RESID 38 (A): CB 16.619 16.619 17.839 -1.220 RESID 38 (A): H 7.918 7.918 7.980 -0.062 RESID 39 (D): N 113.981 113.981 119.353 -5.372 RESID 39 (D): HA 4.082 4.082 4.508 -0.426 RESID 39 (D): C 178.258 178.258 178.063 0.195 RESID 39 (D): CA 57.308 57.308 58.114 -0.805 RESID 39 (D): CB 40.859 40.859 40.764 0.095 RESID 39 (D): H 7.594 7.594 7.957 -0.363 RESID 40 (A): N 119.475 119.475 120.662 -1.187 RESID 40 (A): HA 3.831 3.831 4.337 -0.506 RESID 40 (A): C 179.459 179.459 178.878 0.581 RESID 40 (A): CA 54.590 54.590 54.025 0.565 RESID 40 (A): CB 17.241 17.241 18.603 -1.362 RESID 40 (A): H 6.934 6.934 7.633 -0.699 RESID 41 (A): N 124.918 124.918 123.298 1.620 RESID 41 (A): HA 1.920 1.920 3.031 -1.111 RESID 41 (A): C 177.309 177.309 177.992 -0.683 RESID 41 (A): CA 54.473 54.473 54.269 0.204 RESID 41 (A): CB 16.412 16.412 18.147 -1.735 RESID 41 (A): H 7.384 7.384 7.746 -0.362 RESID 42 (Y): N 115.340 115.340 117.446 -2.106 RESID 42 (Y): HA 4.164 4.164 4.478 -0.314 RESID 42 (Y): C 179.228 179.228 177.658 1.570 RESID 42 (Y): CA 58.300 58.300 60.926 -2.626 RESID 42 (Y): CB 35.365 35.365 37.907 -2.542 RESID 42 (Y): H 7.639 7.639 8.347 -0.708 RESID 43 (I): N 117.754 117.754 118.447 -0.693 RESID 43 (I): HA 3.839 3.839 3.401 0.438 RESID 43 (I): C 178.090 178.090 177.141 0.949 RESID 43 (I): CA 64.721 64.721 62.474 2.247 RESID 43 (I): CB 39.511 39.511 37.782 1.729 RESID 43 (I): H 7.321 7.321 7.041 0.280 RESID 44 (W): N 124.439 124.439 122.624 1.815 RESID 44 (W): HA 4.049 4.049 4.200 -0.151 RESID 44 (W): C 181.073 181.073 177.705 3.368 RESID 44 (W): CA 63.008 63.008 61.021 1.987 RESID 44 (W): CB 30.286 30.286 29.296 0.990 RESID 44 (W): H 8.016 8.016 7.054 0.962 RESID 45 (W): N 121.640 121.640 118.263 3.377 RESID 45 (W): HA 4.537 4.537 4.561 -0.024 RESID 45 (W): C 178.515 178.515 179.287 -0.772 RESID 45 (W): CA 58.862 58.862 59.856 -0.994 RESID 45 (W): CB 28.572 28.572 28.472 0.100 RESID 45 (W): H 10.044 10.044 7.884 2.160 RESID 46 (Q): N 120.394 120.394 118.425 1.969 RESID 46 (Q): HA 4.276 4.276 3.965 0.311 RESID 46 (Q): C 180.992 180.992 178.387 2.605 RESID 46 (Q): CA 59.809 59.809 58.911 0.898 RESID 46 (Q): CB 26.732 26.732 28.066 -1.334 RESID 46 (Q): H 8.652 8.652 8.301 0.351 RESID 47 (H): N 118.999 118.999 118.171 0.828 RESID 47 (H): HA 4.304 4.304 4.202 0.102 RESID 47 (H): C 175.745 175.745 175.621 0.124 RESID 47 (H): CA 53.405 53.405 58.362 -4.957 RESID 47 (H): CB 28.839 28.839 29.774 -0.935 RESID 47 (H): H 8.640 8.640 7.828 0.812 RESID 48 (N): N 115.577 115.577 115.105 0.472 RESID 48 (N): HA 4.387 4.387 4.562 -0.175 RESID 48 (N): C 172.379 172.379 174.271 -1.892 RESID 48 (N): CA 53.783 53.783 52.451 1.332 RESID 48 (N): CB 38.582 38.582 37.842 0.741 RESID 48 (N): H 7.851 7.851 7.615 0.236 RESID 49 (R): N 114.746 114.746 116.251 -1.505 RESID 49 (R): HA 3.837 3.837 4.012 -0.175 RESID 49 (R): C 175.105 175.105 175.309 -0.204 RESID 49 (R): CA 57.252 57.252 56.803 0.449 RESID 49 (R): CB 26.100 26.100 27.266 -1.166 RESID 49 (R): H 7.790 7.790 7.827 -0.037 RESID 50 (V): N 120.612 120.612 118.422 2.190 RESID 50 (V): HA 4.169 4.169 4.024 0.145 RESID 50 (V): C 178.261 178.261 176.016 2.245 RESID 50 (V): CA 63.272 63.272 62.818 0.454 RESID 50 (V): CB 31.060 31.060 33.701 -2.641 RESID 50 (V): H 8.556 8.556 7.582 0.974 RESID 51 (T): N 122.788 122.788 120.252 2.536 RESID 51 (T): HA 4.761 4.761 4.588 0.173 RESID 51 (T): C 176.097 176.097 175.598 0.499 RESID 51 (T): CA 60.823 60.823 59.912 0.911 RESID 51 (T): CB 71.497 71.497 70.627 0.869 RESID 51 (T): H 8.706 8.706 8.128 0.578 RESID 52 (L): N 120.755 120.755 127.783 -7.028 RESID 52 (L): HA 3.996 3.996 4.060 -0.064 RESID 52 (L): C 179.154 179.154 178.196 0.958 RESID 52 (L): CA 58.472 58.472 57.805 0.667 RESID 52 (L): CB 40.238 40.238 41.603 -1.365 RESID 52 (L): H 8.990 8.990 8.934 0.056 RESID 53 (D): N 117.391 117.391 116.926 0.465 RESID 53 (D): HA 4.547 4.547 4.239 0.308 RESID 53 (D): C 178.795 178.795 177.859 0.936 RESID 53 (D): CA 57.267 57.267 57.135 0.132 RESID 53 (D): CB 40.462 40.462 40.444 0.018 RESID 53 (D): H 8.204 8.204 7.947 0.257 RESID 54 (Q): N 119.886 119.886 118.854 1.032 RESID 54 (Q): C 179.913 179.913 178.111 1.802 RESID 54 (Q): CA 59.022 59.022 58.103 0.919 RESID 54 (Q): CB 29.100 29.100 28.663 0.437 RESID 54 (Q): H 7.761 7.761 7.740 0.021 RESID 55 (I): N 121.501 121.501 120.669 0.832 RESID 55 (I): C 177.425 177.425 178.063 -0.638 RESID 55 (I): CA 61.603 61.603 64.294 -2.691 RESID 55 (I): CB 33.900 33.900 36.472 -2.572 RESID 55 (I): H 7.864 7.864 7.519 0.345 RESID 56 (D): N 122.017 122.017 118.408 3.609 RESID 56 (D): HA 4.337 4.337 3.338 0.999 RESID 56 (D): C 177.692 177.692 178.215 -0.523 RESID 56 (D): CA 58.337 58.337 56.724 1.613 RESID 56 (D): CB 42.299 42.299 40.332 1.967 RESID 56 (D): H 8.840 8.840 8.240 0.600 RESID 57 (T): N 114.652 114.652 114.640 0.012 RESID 57 (T): HA 4.239 4.239 4.096 0.143 RESID 57 (T): C 176.138 176.138 175.506 0.632 RESID 57 (T): CA 67.433 67.433 64.384 3.049 RESID 57 (T): CB 68.636 68.636 69.288 -0.652 RESID 57 (T): H 8.148 8.148 7.456 0.692 RESID 58 (F): N 124.453 124.453 123.318 1.135 RESID 58 (F): HA 4.598 4.598 4.268 0.330 RESID 58 (F): C 176.122 176.122 175.890 0.232 RESID 58 (F): CA 59.150 59.150 60.582 -1.432 RESID 58 (F): CB 38.571 38.571 38.938 -0.367 RESID 58 (F): H 7.650 7.650 7.686 -0.036 RESID 59 (L): N 120.652 120.652 119.416 1.236 RESID 59 (L): HA 3.423 3.423 3.226 0.197 RESID 59 (L): C 179.603 179.603 178.984 0.619 RESID 59 (L): CA 57.710 57.710 58.121 -0.411 RESID 59 (L): CB 39.800 39.800 41.504 -1.704 RESID 59 (L): H 8.543 8.543 8.264 0.279 RESID 60 (K): N 119.870 119.870 118.792 1.078 RESID 60 (K): HA 3.563 3.563 3.709 -0.146 RESID 60 (K): C 178.258 178.258 178.013 0.245 RESID 60 (K): CA 59.797 59.797 59.258 0.539 RESID 60 (K): CB 32.464 32.464 32.026 0.438 RESID 60 (K): H 8.105 8.105 7.350 0.755 RESID 61 (L): N 120.600 120.600 116.045 4.555 RESID 61 (L): HA 4.117 4.117 3.991 0.126 RESID 61 (L): C 178.029 178.029 177.297 0.732 RESID 61 (L): CA 56.880 56.880 57.226 -0.346 RESID 61 (L): CB 42.059 42.059 41.364 0.695 RESID 61 (L): H 7.496 7.496 7.375 0.121 RESID 62 (A): N 118.900 118.900 119.168 -0.268 RESID 62 (A): HA 3.901 3.901 4.063 -0.162 RESID 62 (A): C 178.505 178.505 178.030 0.475 RESID 62 (A): CA 54.603 54.603 53.870 0.733 RESID 62 (A): CB 19.400 19.400 18.808 0.592 RESID 62 (A): H 7.827 7.827 7.512 0.315 RESID 63 (S): N 111.351 111.351 114.275 -2.924 RESID 63 (S): HA 3.390 3.390 4.358 -0.968 RESID 63 (S): C 170.257 170.257 174.661 -4.404 RESID 63 (S): CA 59.687 59.687 58.373 1.314 RESID 63 (S): CB 62.300 62.300 64.843 -2.543 RESID 63 (S): H 7.839 7.839 7.734 0.105 RESID 67 (Q): N 122.300 122.300 118.778 3.522 RESID 67 (Q): HA 4.009 4.009 4.003 0.006 RESID 67 (Q): C 176.000 176.000 175.749 0.251 RESID 67 (Q): CA 56.950 56.950 56.774 0.176 RESID 67 (Q): CB 26.500 26.500 27.966 -1.466 RESID 67 (Q): H 8.201 8.201 8.236 -0.035 RESID 68 (G): N 105.200 105.200 104.397 0.803 RESID 68 (G): C 174.914 174.914 174.665 0.249 RESID 68 (G): CA 45.622 45.622 45.120 0.502 RESID 68 (G): H 8.512 8.512 8.206 0.306 RESID 69 (A): N 125.585 125.585 126.396 -0.811 RESID 69 (A): HA 4.020 4.020 4.115 -0.095 RESID 69 (A): C 180.176 180.176 178.924 1.252 RESID 69 (A): CA 55.000 55.000 54.467 0.534 RESID 69 (A): CB 18.200 18.200 19.052 -0.852 RESID 69 (A): H 8.046 8.046 8.562 -0.516 RESID 70 (K): N 116.500 116.500 118.695 -2.195 RESID 70 (K): HA 3.923 3.923 3.983 -0.060 RESID 70 (K): C 176.800 176.800 177.432 -0.632 RESID 70 (K): CA 58.530 58.530 58.478 0.052 RESID 70 (K): H 7.928 7.928 8.690 -0.762 RESID 71 (Y): N 116.400 116.400 121.665 -5.265 RESID 71 (Y): HA 5.173 5.173 4.316 0.857 RESID 71 (Y): C 175.800 175.800 176.607 -0.807 RESID 71 (Y): CA 55.810 55.810 59.859 -4.049 RESID 71 (Y): CB 40.500 40.500 37.660 2.840 RESID 71 (Y): H 7.465 7.465 7.890 -0.425 RESID 72 (N): N 120.200 120.200 115.611 4.589 RESID 72 (N): HA 4.421 4.421 4.128 0.293 RESID 72 (N): C 176.000 176.000 176.998 -0.998 RESID 72 (N): CA 56.600 56.600 54.243 2.357 RESID 72 (N): CB 38.690 38.690 38.088 0.602 RESID 72 (N): H 7.675 7.675 7.718 -0.043 RESID 73 (Q): N 119.800 119.800 120.475 -0.675 RESID 73 (Q): HA 4.212 4.212 4.101 0.111 RESID 73 (Q): C 178.600 178.600 178.045 0.555 RESID 73 (Q): CA 59.610 59.610 59.089 0.521 RESID 73 (Q): CB 29.460 29.460 28.898 0.562 RESID 73 (Q): H 9.111 9.111 7.560 1.551 RESID 74 (I): N 119.200 119.200 115.718 3.482 RESID 74 (I): HA 4.409 4.409 3.866 0.543 RESID 74 (I): C 177.100 177.100 176.240 0.860 RESID 74 (I): CA 63.410 63.410 62.772 0.638 RESID 74 (I): CB 37.700 37.700 37.066 0.634 RESID 74 (I): H 7.944 7.944 7.457 0.487 RESID 75 (Y): N 119.600 119.600 119.880 -0.280 RESID 75 (Y): HA 3.891 3.891 4.319 -0.428 RESID 75 (Y): C 176.800 176.800 177.347 -0.547 RESID 75 (Y): CA 62.650 62.650 60.524 2.126 RESID 75 (Y): CB 38.950 38.950 39.090 -0.140 RESID 75 (Y): H 6.718 6.718 7.624 -0.906 RESID 76 (N): N 115.900 115.900 119.002 -3.102 RESID 76 (N): HA 4.385 4.385 4.317 0.068 RESID 76 (N): C 178.600 178.600 176.950 1.650 RESID 76 (N): CA 56.310 56.310 56.665 -0.355 RESID 76 (N): H 8.901 8.901 8.028 0.873 RESID 77 (S): N 117.000 117.000 115.836 1.164 RESID 77 (S): HA 4.219 4.219 3.969 0.250 RESID 77 (S): C 176.800 176.800 176.360 0.440 RESID 77 (S): CA 62.600 62.600 61.089 1.511 RESID 77 (S): H 8.512 8.512 7.843 0.669 RESID 78 (Y): N 125.400 125.400 122.790 2.610 RESID 78 (Y): HA 4.379 4.379 4.469 -0.090 RESID 78 (Y): C 176.600 176.600 176.697 -0.097 RESID 78 (Y): CA 59.800 59.800 61.226 -1.426 RESID 78 (Y): CB 37.200 37.200 38.783 -1.583 RESID 78 (Y): H 8.299 8.299 8.103 0.196 RESID 79 (M): N 118.400 118.400 118.500 -0.100 RESID 79 (M): HA 3.421 3.421 3.798 -0.377 RESID 79 (M): C 178.400 178.400 178.600 -0.200 RESID 79 (M): CA 60.400 60.400 59.616 0.784 RESID 79 (M): CB 32.750 32.750 32.626 0.124 RESID 79 (M): H 8.264 8.264 7.639 0.625 RESID 80 (M): N 117.172 117.172 118.549 -1.377 RESID 80 (M): HA 4.136 4.136 4.157 -0.021 RESID 80 (M): C 179.418 179.418 177.895 1.523 RESID 80 (M): CA 58.419 58.419 59.048 -0.629 RESID 80 (M): CB 32.400 32.400 32.787 -0.387 RESID 80 (M): H 7.907 7.907 8.176 -0.269 RESID 81 (H): N 121.510 121.510 117.621 3.889 RESID 81 (H): HA 4.123 4.123 4.336 -0.213 RESID 81 (H): C 177.339 177.339 176.413 0.926 RESID 81 (H): CA 60.130 60.130 58.028 2.102 RESID 81 (H): CB 29.556 29.556 30.133 -0.577 RESID 81 (H): H 8.115 8.115 7.456 0.659 RESID 82 (L): N 117.015 117.015 118.133 -1.118 RESID 82 (L): HA 3.856 3.856 4.171 -0.315 RESID 82 (L): C 178.330 178.330 177.347 0.983 RESID 82 (L): CA 56.000 56.000 55.951 0.049 RESID 82 (L): CB 42.503 42.503 42.671 -0.168 RESID 82 (L): H 7.979 7.979 7.932 0.047 RESID 83 (G): N 106.661 106.661 107.927 -1.266 RESID 83 (G): C 174.964 174.964 174.564 0.400 RESID 83 (G): CA 45.799 45.799 45.556 0.243 RESID 83 (G): H 7.755 7.755 7.872 -0.117 RESID 84 (L): N 120.273 120.273 113.965 6.308 RESID 84 (L): HA 4.399 4.399 4.771 -0.372 RESID 84 (L): C 177.302 177.302 176.796 0.506 RESID 84 (L): CA 55.048 55.048 54.317 0.731 RESID 84 (L): CB 42.662 42.662 43.090 -0.429 RESID 84 (L): H 7.568 7.568 7.742 -0.174 RESID 85 (T): N 111.602 111.602 116.535 -4.933 RESID 85 (T): HA 4.291 4.291 4.331 -0.040 RESID 85 (T): C 175.115 175.115 175.349 -0.234 RESID 85 (T): CA 62.122 62.122 63.606 -1.484 RESID 85 (T): CB 69.882 69.882 68.959 0.923 RESID 85 (T): H 8.005 8.005 7.546 0.459 RESID 86 (G): N 110.816 110.816 110.794 0.022 RESID 86 (G): C 173.491 173.491 174.100 -0.609 RESID 86 (G): CA 45.335 45.335 44.642 0.693 RESID 86 (G): H 8.246 8.246 8.927 -0.681 RESID 87 (Y): N 119.845 119.845 119.555 0.290 RESID 87 (Y): HA 4.505 4.505 4.438 0.067 RESID 87 (Y): C 175.166 175.166 176.221 -1.055 RESID 87 (Y): CA 58.010 58.010 59.460 -1.450 RESID 87 (Y): CB 39.058 39.058 39.094 -0.036 RESID 87 (Y): H 7.935 7.935 8.438 -0.503 RESID 88 (E): N 125.299 125.299 116.859 8.440 RESID 88 (E): HA 4.517 4.517 4.767 -0.250 RESID 88 (E): C 174.024 174.024 174.117 -0.093 RESID 88 (E): CA 53.851 53.851 54.722 -0.871 RESID 88 (E): CB 30.050 30.050 30.677 -0.627 RESID 88 (E): H 8.205 8.205 8.566 -0.361 RESID 89 (P): HA 4.302 4.302 4.594 -0.292 RESID 89 (P): C 176.800 176.800 176.157 0.643 RESID 89 (P): CA 63.237 63.237 62.807 0.430 RESID 89 (P): CB 32.100 32.100 32.336 -0.236 RESID 90 (N): N 118.411 118.411 119.604 -1.193 RESID 90 (N): HA 4.658 4.658 4.806 -0.148 RESID 90 (N): C 175.462 175.462 174.440 1.022 RESID 90 (N): CA 53.497 53.497 51.898 1.599 RESID 90 (N): CB 38.809 38.809 39.691 -0.881 RESID 90 (N): H 8.649 8.649 8.409 0.240 RESID 91 (S): N 116.049 116.049 115.354 0.695 RESID 91 (S): HA 4.396 4.396 4.483 -0.087 RESID 91 (S): C 174.844 174.844 174.146 0.698 RESID 91 (S): CA 58.769 58.769 58.891 -0.122 RESID 91 (S): CB 63.927 63.927 62.685 1.242 RESID 91 (S): H 8.255 8.255 8.417 -0.162 RESID 92 (S): N 117.736 117.736 119.384 -1.648 RESID 92 (S): HA 4.414 4.414 4.696 -0.282 RESID 92 (S): C 174.749 174.749 173.128 1.621 RESID 92 (S): CA 58.651 58.651 58.235 0.416 RESID 92 (S): CB 63.952 63.952 64.774 -0.822 RESID 92 (S): H 8.399 8.399 8.424 -0.025 RESID 93 (S): N 117.731 117.731 120.216 -2.485 RESID 93 (S): HA 4.437 4.437 4.939 -0.502 RESID 93 (S): C 174.918 174.918 172.584 2.334 RESID 93 (S): CA 58.696 58.696 57.933 0.763 RESID 93 (S): CB 63.822 63.822 64.307 -0.485 RESID 93 (S): H 8.308 8.308 8.498 -0.190 RESID 94 (V): N 121.028 121.028 119.280 1.748 RESID 94 (V): HA 4.020 4.020 4.587 -0.567 RESID 94 (V): C 176.301 176.301 174.085 2.216 RESID 94 (V): CA 63.176 63.176 61.631 1.545 RESID 94 (V): CB 32.797 32.797 34.950 -2.154 RESID 94 (V): H 8.026 8.026 8.554 -0.528 RESID 95 (D): N 122.997 122.997 122.629 0.368 RESID 95 (D): HA 4.537 4.537 4.802 -0.265 RESID 95 (D): C 176.937 176.937 176.712 0.225 RESID 95 (D): CA 54.806 54.806 53.969 0.836 RESID 95 (D): CB 41.014 41.014 41.889 -0.875 RESID 95 (D): H 8.274 8.274 8.549 -0.275 RESID 96 (K): N 121.796 121.796 120.895 0.901 RESID 96 (K): HA 4.163 4.163 4.216 -0.053 RESID 96 (K): C 177.534 177.534 178.569 -1.035 RESID 96 (K): CA 57.500 57.500 58.005 -0.505 RESID 96 (K): CB 32.171 32.171 32.747 -0.576 RESID 96 (K): H 8.159 8.159 8.094 0.065 RESID 97 (L): N 121.703 121.703 119.845 1.858 RESID 97 (L): HA 4.216 4.216 4.012 0.204 RESID 97 (L): C 177.892 177.892 178.612 -0.720 RESID 97 (L): CA 56.024 56.024 57.097 -1.073 RESID 97 (L): CB 41.755 41.755 41.205 0.550 RESID 97 (L): H 8.097 8.097 8.001 0.096 RESID 98 (A): N 123.261 123.261 120.932 2.329 RESID 98 (A): HA 4.158 4.158 4.137 0.021 RESID 98 (A): C 178.590 178.590 178.033 0.557 RESID 98 (A): CA 53.201 53.201 54.227 -1.026 RESID 98 (A): CB 18.643 18.643 18.464 0.179 RESID 98 (A): H 7.998 7.998 8.026 -0.028 RESID 99 (A): N 121.686 121.686 121.742 -0.056 RESID 99 (A): HA 4.173 4.173 4.614 -0.441 RESID 99 (A): C 178.303 178.303 175.494 2.809 RESID 99 (A): CA 53.182 53.182 51.116 2.066 RESID 99 (A): CB 18.638 18.638 18.496 0.142 RESID 99 (A): H 8.009 8.009 7.525 0.484 RESID 100 (A): N 121.570 121.570 124.143 -2.573 RESID 100 (A): HA 4.218 4.218 4.730 -0.512 RESID 100 (A): C 178.276 178.276 176.075 2.201 RESID 100 (A): CA 52.889 52.889 51.185 1.704 RESID 100 (A): CB 18.756 18.756 20.857 -2.101 RESID 100 (A): H 7.950 7.950 7.988 -0.038 RESID 101 (L): N 120.160 120.160 121.385 -1.225 RESID 101 (L): HA 4.223 4.223 4.803 -0.580 RESID 101 (L): C 177.673 177.673 176.889 0.784 RESID 101 (L): CA 55.529 55.529 54.917 0.612 RESID 101 (L): CB 42.213 42.213 43.581 -1.368 RESID 101 (L): H 7.931 7.931 8.259 -0.328 N HA C CA CB H RESID 3 (F): 1.834 -0.033 -0.590 0.595 2.290 0.002 RESID 4 (N): 0.448 -0.283 0.509 -0.193 -2.489 0.294 RESID 5 (L): -1.118 0.150 1.526 1.158 1.421 -0.431 RESID 6 (A): -3.198 -0.370 1.916 1.279 -1.562 0.001 RESID 7 (S): -3.168 -0.406 -0.065 0.654 -0.791 -0.392 RESID 8 (L): 4.917 -0.606 0.763 0.834 0.582 -0.307 RESID 9 (N): -1.149 -0.409 0.575 -0.073 0.443 -0.476 RESID 10 (E): 3.082 -1.289 -0.052 1.417 -0.762 0.605 RESID 11 (E): 0.345 -0.455 2.615 1.477 0.609 -0.232 RESID 12 (M): 2.201 -0.183 0.290 1.867 -0.400 -0.057 RESID 13 (F): -1.143 0.027 1.419 -2.610 -1.302 0.004 RESID 14 (N): -2.505 -0.184 -0.470 -1.290 -1.422 -0.939 RESID 15 (V): 7.478 -0.009 1.860 -1.024 0.127 -0.898 RESID 16 (A): 3.867 -0.090 0.711 1.086 -1.229 0.486 RESID 17 (A): -3.506 -0.316 0.383 -0.232 -1.219 -0.964 RESID 18 (L): 0.386 -0.187 0.838 -0.228 -0.822 -0.634 RESID 19 (T): -5.571 -0.203 0.867 0.398 0.486 0.006 RESID 20 (K): -2.716 0.318 1.482 -1.311 -0.348 -0.320 RESID 21 (R): 5.350 -0.345 0.135 1.809 0.206 0.592 RESID 22 (A): -4.040 -0.125 1.823 0.569 0.530 0.602 RESID 23 (D): -3.169 0.015 0.034 -0.305 0.605 -1.834 RESID 24 (A): 2.981 -0.117 -0.956 0.539 -0.581 -0.319 RESID 25 (K): -1.245 -0.182 -0.998 1.689 0.837 0.614 RESID 26 (K): -2.170 -0.220 0.737 0.829 0.045 -0.470 RESID 27 (L): -1.547 0.224 -0.825 0.153 -1.304 -0.023 RESID 28 (A): 1.102 -0.664 0.178 1.616 -1.711 0.592 RESID 29 (K): -5.274 -0.081 2.029 0.464 0.058 0.579 RESID 30 (Q): 2.897 -0.076 0.534 0.478 0.775 0.142 RESID 31 (L): -2.467 -0.336 0.421 0.450 -1.166 1.043 RESID 32 (M): 0.412 -0.274 0.347 -1.072 -0.077 -0.041 RESID 33 (G): -5.059 ----- -0.699 0.193 ----- -0.403 RESID 34 (N): -2.687 -0.050 -1.231 -0.312 -0.411 -1.004 RESID 35 (D): 0.410 -0.066 0.217 0.285 -1.091 -0.101 RESID 36 (K): -1.185 -0.008 1.495 -0.475 -0.079 -0.119 RESID 37 (L): 3.484 -0.341 -0.756 -0.223 0.296 -0.408 RESID 38 (A): -0.624 -0.620 -3.131 0.098 -1.220 -0.062 RESID 39 (D): -5.372 -0.426 0.195 -0.805 0.095 -0.363 RESID 40 (A): -1.187 -0.506 0.581 0.565 -1.362 -0.699 RESID 41 (A): 1.620 -1.111 -0.683 0.204 -1.735 -0.362 RESID 42 (Y): -2.106 -0.314 1.570 -2.626 -2.542 -0.708 RESID 43 (I): -0.693 0.438 0.949 2.247 1.729 0.280 RESID 44 (W): 1.815 -0.151 3.368 1.987 0.990 0.962 RESID 45 (W): 3.377 -0.024 -0.772 -0.994 0.100 2.160 RESID 46 (Q): 1.969 0.311 2.605 0.898 -1.334 0.351 RESID 47 (H): 0.828 0.102 0.124 -4.957 -0.935 0.812 RESID 48 (N): 0.472 -0.175 -1.892 1.332 0.741 0.236 RESID 49 (R): -1.505 -0.175 -0.204 0.449 -1.166 -0.037 RESID 50 (V): 2.190 0.145 2.245 0.454 -2.641 0.974 RESID 51 (T): 2.536 0.173 0.499 0.911 0.869 0.578 RESID 52 (L): -7.028 -0.064 0.958 0.667 -1.365 0.056 RESID 53 (D): 0.465 0.308 0.936 0.132 0.018 0.257 RESID 54 (Q): 1.032 ----- 1.802 0.919 0.437 0.021 RESID 55 (I): 0.832 ----- -0.638 -2.691 -2.572 0.345 RESID 56 (D): 3.609 0.999 -0.523 1.613 1.967 0.600 RESID 57 (T): 0.012 0.143 0.632 3.049 -0.652 0.692 RESID 58 (F): 1.135 0.330 0.232 -1.432 -0.367 -0.036 RESID 59 (L): 1.236 0.197 0.619 -0.411 -1.704 0.279 RESID 60 (K): 1.078 -0.146 0.245 0.539 0.438 0.755 RESID 61 (L): 4.555 0.126 0.732 -0.346 0.695 0.121 RESID 62 (A): -0.268 -0.162 0.475 0.733 0.592 0.315 RESID 63 (S): -2.924 -0.968 -4.404 1.314 -2.543 0.105 RESID 67 (Q): 3.522 0.006 0.251 0.176 -1.466 -0.035 RESID 68 (G): 0.803 ----- 0.249 0.502 ----- 0.306 RESID 69 (A): -0.811 -0.095 1.252 0.534 -0.852 -0.516 RESID 70 (K): -2.195 -0.060 -0.632 0.052 ----- -0.762 RESID 71 (Y): -5.265 0.857 -0.807 -4.049 2.840 -0.425 RESID 72 (N): 4.589 0.293 -0.998 2.357 0.602 -0.043 RESID 73 (Q): -0.675 0.111 0.555 0.521 0.562 1.551 RESID 74 (I): 3.482 0.543 0.860 0.638 0.634 0.487 RESID 75 (Y): -0.280 -0.428 -0.547 2.126 -0.140 -0.906 RESID 76 (N): -3.102 0.068 1.650 -0.355 ----- 0.873 RESID 77 (S): 1.164 0.250 0.440 1.511 ----- 0.669 RESID 78 (Y): 2.610 -0.090 -0.097 -1.426 -1.583 0.196 RESID 79 (M): -0.100 -0.377 -0.200 0.784 0.124 0.625 RESID 80 (M): -1.377 -0.021 1.523 -0.629 -0.387 -0.269 RESID 81 (H): 3.889 -0.213 0.926 2.102 -0.577 0.659 RESID 82 (L): -1.118 -0.315 0.983 0.049 -0.168 0.047 RESID 83 (G): -1.266 ----- 0.400 0.243 ----- -0.117 RESID 84 (L): 6.308 -0.372 0.506 0.731 -0.429 -0.174 RESID 85 (T): -4.933 -0.040 -0.234 -1.484 0.923 0.459 RESID 86 (G): 0.022 ----- -0.609 0.693 ----- -0.681 RESID 87 (Y): 0.290 0.067 -1.055 -1.450 -0.036 -0.503 RESID 88 (E): 8.440 -0.250 -0.093 -0.871 -0.627 -0.361 RESID 89 (P): ----- -0.292 0.643 0.430 -0.236 ----- RESID 90 (N): -1.193 -0.148 1.022 1.599 -0.881 0.240 RESID 91 (S): 0.695 -0.087 0.698 -0.122 1.242 -0.162 RESID 92 (S): -1.648 -0.282 1.621 0.416 -0.822 -0.025 RESID 93 (S): -2.485 -0.502 2.334 0.763 -0.485 -0.190 RESID 94 (V): 1.748 -0.567 2.216 1.545 -2.154 -0.528 RESID 95 (D): 0.368 -0.265 0.225 0.836 -0.875 -0.275 RESID 96 (K): 0.901 -0.053 -1.035 -0.505 -0.576 0.065 RESID 97 (L): 1.858 0.204 -0.720 -1.073 0.550 0.096 RESID 98 (A): 2.329 0.021 0.557 -1.026 0.179 -0.028 RESID 99 (A): -0.056 -0.441 2.809 2.066 0.142 0.484 RESID 100 (A): -2.573 -0.512 2.201 1.704 -2.101 -0.038 RESID 101 (L): -1.225 -0.580 0.784 0.612 -1.368 -0.328 DATA CS_STAT_INFO N RMS: 2.906 ppm Count: 96 Average Difference: -0.080 +/- 2.921 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 99 Average Difference: 0.114 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.257 ppm Count: 97 Average Difference: -0.424 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 97 Average Difference: -0.249 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 90 Average Difference: 0.328 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 96 Average Difference: -0.032 +/- 0.580 ppm