For BMRB entry 17607: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 121.265 -2.427 RESID 2 (D): HA 4.584 4.584 4.543 0.041 RESID 2 (D): C 175.880 175.880 175.608 0.272 RESID 2 (D): CA 54.177 54.177 54.698 -0.521 RESID 2 (D): CB 41.137 41.137 41.508 -0.371 RESID 2 (D): H 8.255 8.255 8.489 -0.234 RESID 3 (E): N 121.777 121.777 118.756 3.021 RESID 3 (E): HA 4.569 4.569 4.498 0.071 RESID 3 (E): CA 54.319 54.319 54.212 0.107 RESID 3 (E): CB 29.818 29.818 30.104 -0.286 RESID 3 (E): H 8.103 8.103 8.144 -0.041 RESID 4 (P): HA 4.370 4.370 4.218 0.152 RESID 4 (P): CA 63.576 63.576 64.528 -0.952 RESID 4 (P): CB 32.205 32.205 32.362 -0.157 RESID 5 (A): HA 4.038 4.038 4.485 -0.447 RESID 5 (A): C 175.544 175.544 176.513 -0.969 RESID 5 (A): CA 54.505 54.505 51.477 3.028 RESID 5 (A): CB 19.546 19.546 19.776 -0.230 RESID 6 (Y): N 107.946 107.946 116.759 -8.813 RESID 6 (Y): HA 4.647 4.647 4.255 0.392 RESID 6 (Y): C 173.349 173.349 174.019 -0.670 RESID 6 (Y): CA 55.269 55.269 58.930 -3.661 RESID 6 (Y): CB 39.125 39.125 36.488 2.637 RESID 6 (Y): H 6.932 6.932 8.624 -1.692 RESID 7 (L): N 120.020 120.020 117.965 2.055 RESID 7 (L): HA 4.716 4.716 4.759 -0.043 RESID 7 (L): C 176.112 176.112 175.369 0.743 RESID 7 (L): CA 52.914 52.914 53.094 -0.180 RESID 7 (L): CB 43.100 43.100 44.800 -1.700 RESID 7 (L): H 8.863 8.863 7.636 1.227 RESID 8 (T): N 106.336 106.336 109.989 -3.653 RESID 8 (T): HA 4.743 4.743 4.535 0.208 RESID 8 (T): C 177.172 177.172 172.812 4.360 RESID 8 (T): CA 59.716 59.716 60.181 -0.465 RESID 8 (T): CB 71.777 71.777 71.388 0.389 RESID 8 (T): H 7.412 7.412 8.088 -0.676 RESID 9 (V): N 122.980 122.980 119.619 3.361 RESID 9 (V): HA 3.320 3.320 3.593 -0.273 RESID 9 (V): C 176.630 176.630 176.520 0.110 RESID 9 (V): CA 65.482 65.482 64.290 1.192 RESID 9 (V): CB 32.041 32.041 31.913 0.128 RESID 9 (V): H 8.813 8.813 8.317 0.496 RESID 10 (G): N 115.127 115.127 113.224 1.903 RESID 10 (G): C 174.375 174.375 174.203 0.172 RESID 10 (G): CA 44.561 44.561 44.999 -0.438 RESID 10 (G): H 9.113 9.113 8.741 0.372 RESID 11 (T): N 117.514 117.514 119.101 -1.587 RESID 11 (T): HA 5.156 5.156 4.281 0.875 RESID 11 (T): C 173.966 173.966 173.733 0.233 RESID 11 (T): CA 64.658 64.658 62.237 2.421 RESID 11 (T): CB 69.413 69.413 69.084 0.329 RESID 11 (T): H 7.572 7.572 7.757 -0.185 RESID 12 (D): N 127.321 127.321 128.884 -1.563 RESID 12 (D): HA 5.136 5.136 4.683 0.453 RESID 12 (D): C 173.250 173.250 175.293 -2.043 RESID 12 (D): CA 54.939 54.939 55.227 -0.288 RESID 12 (D): CB 41.760 41.760 41.308 0.452 RESID 12 (D): H 8.610 8.610 8.590 0.020 RESID 13 (V): N 115.580 115.580 118.669 -3.089 RESID 13 (V): HA 5.002 5.002 4.637 0.365 RESID 13 (V): C 174.516 174.516 174.216 0.300 RESID 13 (V): CA 58.807 58.807 59.082 -0.275 RESID 13 (V): CB 36.367 36.367 35.059 1.308 RESID 13 (V): H 8.766 8.766 8.303 0.463 RESID 14 (S): N 115.027 115.027 115.269 -0.242 RESID 14 (S): HA 5.343 5.343 5.086 0.257 RESID 14 (S): C 173.422 173.422 173.372 0.050 RESID 14 (S): CA 57.514 57.514 57.471 0.043 RESID 14 (S): CB 64.921 64.921 64.546 0.375 RESID 14 (S): H 8.811 8.811 8.200 0.611 RESID 15 (A): N 125.480 125.480 123.199 2.281 RESID 15 (A): HA 5.149 5.149 5.211 -0.062 RESID 15 (A): C 175.845 175.845 176.058 -0.213 RESID 15 (A): CA 50.674 50.674 51.166 -0.492 RESID 15 (A): CB 23.037 23.037 22.521 0.516 RESID 15 (A): H 9.245 9.245 9.017 0.228 RESID 16 (K): N 123.289 123.289 126.343 -3.054 RESID 16 (K): HA 4.058 4.058 4.495 -0.437 RESID 16 (K): C 175.747 175.747 174.819 0.928 RESID 16 (K): CA 56.763 56.763 57.198 -0.435 RESID 16 (K): CB 32.022 32.022 32.164 -0.142 RESID 16 (K): H 8.784 8.784 8.761 0.023 RESID 17 (Y): N 127.536 127.536 122.641 4.895 RESID 17 (Y): HA 4.459 4.459 4.724 -0.265 RESID 17 (Y): C 175.738 175.738 175.063 0.675 RESID 17 (Y): CA 57.345 57.345 56.911 0.434 RESID 17 (Y): CB 40.396 40.396 40.803 -0.407 RESID 17 (Y): H 8.920 8.920 8.776 0.144 RESID 18 (R): N 125.391 125.391 125.560 -0.169 RESID 18 (R): HA 3.540 3.540 3.976 -0.436 RESID 18 (R): CA 56.973 56.973 56.349 0.624 RESID 18 (R): CB 27.470 27.470 28.323 -0.853 RESID 18 (R): H 8.862 8.862 9.331 -0.469 RESID 19 (G): N 103.803 103.803 103.320 0.483 RESID 19 (G): C 173.241 173.241 173.082 0.159 RESID 19 (G): CA 45.555 45.555 44.703 0.852 RESID 19 (G): H 8.421 8.421 8.319 0.102 RESID 20 (A): N 123.345 123.345 123.112 0.233 RESID 20 (A): HA 4.679 4.679 4.363 0.316 RESID 20 (A): C 175.925 175.925 174.936 0.989 RESID 20 (A): CA 50.596 50.596 50.526 0.070 RESID 20 (A): CB 21.842 21.842 20.787 1.055 RESID 20 (A): H 7.628 7.628 7.246 0.382 RESID 21 (F): N 120.481 120.481 118.999 1.482 RESID 21 (F): HA 4.683 4.683 5.261 -0.578 RESID 21 (F): C 176.534 176.534 175.224 1.310 RESID 21 (F): CA 59.640 59.640 54.097 5.543 RESID 21 (F): CB 39.526 39.526 39.781 -0.254 RESID 21 (F): H 8.825 8.825 7.398 1.427 RESID 22 (C): N 123.407 123.407 121.687 1.720 RESID 22 (C): HA 4.933 4.933 4.899 0.034 RESID 22 (C): C 173.442 173.442 174.051 -0.609 RESID 22 (C): CA 57.948 57.948 56.845 1.103 RESID 22 (C): CB 31.796 31.796 31.754 0.042 RESID 22 (C): H 9.190 9.190 8.843 0.347 RESID 23 (E): N 122.584 122.584 122.310 0.274 RESID 23 (E): HA 4.669 4.669 4.293 0.376 RESID 23 (E): C 175.777 175.777 174.941 0.836 RESID 23 (E): CA 57.336 57.336 57.901 -0.565 RESID 23 (E): CB 30.404 30.404 30.021 0.383 RESID 23 (E): H 8.859 8.859 8.687 0.172 RESID 24 (A): N 124.260 124.260 124.676 -0.416 RESID 24 (A): HA 4.774 4.774 5.292 -0.518 RESID 24 (A): C 175.597 175.597 175.318 0.279 RESID 24 (A): CA 50.732 50.732 51.080 -0.348 RESID 24 (A): CB 23.122 23.122 23.444 -0.322 RESID 24 (A): H 9.028 9.028 9.029 -0.001 RESID 25 (K): N 117.881 117.881 119.445 -1.564 RESID 25 (K): HA 5.198 5.198 4.736 0.462 RESID 25 (K): C 177.312 177.312 175.943 1.369 RESID 25 (K): CA 54.473 54.473 53.959 0.514 RESID 25 (K): CB 36.623 36.623 35.441 1.182 RESID 25 (K): H 7.775 7.775 8.098 -0.323 RESID 26 (I): N 121.381 121.381 128.026 -6.645 RESID 26 (I): HA 3.931 3.931 3.956 -0.025 RESID 26 (I): C 175.564 175.564 175.632 -0.068 RESID 26 (I): CA 63.218 63.218 63.275 -0.057 RESID 26 (I): CB 37.161 37.161 36.658 0.502 RESID 26 (I): H 8.263 8.263 8.417 -0.154 RESID 27 (K): N 133.622 133.622 128.555 5.067 RESID 27 (K): HA 4.507 4.507 4.316 0.191 RESID 27 (K): C 175.345 175.345 176.443 -1.098 RESID 27 (K): CA 57.910 57.910 57.140 0.770 RESID 27 (K): CB 35.390 35.390 34.197 1.193 RESID 27 (K): H 9.789 9.789 9.156 0.633 RESID 28 (T): N 111.411 111.411 113.871 -2.460 RESID 28 (T): HA 4.619 4.619 4.569 0.050 RESID 28 (T): C 172.160 172.160 172.315 -0.155 RESID 28 (T): CA 61.408 61.408 61.145 0.263 RESID 28 (T): CB 72.257 72.257 71.972 0.285 RESID 28 (T): H 7.752 7.752 7.676 0.076 RESID 29 (V): N 124.542 124.542 120.714 3.828 RESID 29 (V): HA 4.519 4.519 4.809 -0.290 RESID 29 (V): C 175.001 175.001 174.868 0.133 RESID 29 (V): CA 61.426 61.426 61.511 -0.085 RESID 29 (V): CB 35.360 35.360 36.340 -0.980 RESID 29 (V): H 8.951 8.951 8.474 0.477 RESID 30 (K): N 130.131 130.131 126.931 3.200 RESID 30 (K): HA 4.634 4.634 4.605 0.029 RESID 30 (K): C 175.253 175.253 175.533 -0.280 RESID 30 (K): CA 54.549 54.549 54.968 -0.419 RESID 30 (K): CB 32.410 32.410 33.598 -1.188 RESID 30 (K): H 8.570 8.570 8.390 0.180 RESID 31 (R): N 127.465 127.465 125.922 1.543 RESID 31 (R): HA 4.017 4.017 4.160 -0.143 RESID 31 (R): C 176.421 176.421 175.627 0.794 RESID 31 (R): CA 56.724 56.724 55.875 0.849 RESID 31 (R): CB 31.226 31.226 28.326 2.900 RESID 31 (R): H 8.595 8.595 8.713 -0.118 RESID 32 (L): N 131.059 131.059 126.164 4.895 RESID 32 (L): HA 4.359 4.359 4.524 -0.165 RESID 32 (L): C 173.077 173.077 175.244 -2.167 RESID 32 (L): CA 56.637 56.637 54.576 2.061 RESID 32 (L): CB 43.333 43.333 42.840 0.493 RESID 32 (L): H 8.616 8.616 8.658 -0.042 RESID 33 (V): N 127.121 127.121 124.897 2.224 RESID 33 (V): HA 4.791 4.791 4.374 0.417 RESID 33 (V): C 175.123 175.123 175.306 -0.183 RESID 33 (V): CA 60.656 60.656 61.491 -0.835 RESID 33 (V): CB 34.205 34.205 33.334 0.872 RESID 33 (V): H 9.038 9.038 8.445 0.593 RESID 34 (K): N 125.690 125.690 128.952 -3.262 RESID 34 (K): HA 4.660 4.660 4.480 0.180 RESID 34 (K): C 175.669 175.669 175.407 0.262 RESID 34 (K): CA 55.187 55.187 55.996 -0.809 RESID 34 (K): CB 33.157 33.157 32.146 1.011 RESID 34 (K): H 8.960 8.960 8.947 0.013 RESID 35 (V): N 127.084 127.084 126.099 0.985 RESID 35 (V): HA 4.491 4.491 4.206 0.285 RESID 35 (V): C 174.080 174.080 175.155 -1.075 RESID 35 (V): CA 61.135 61.135 61.725 -0.590 RESID 35 (V): CB 33.020 33.020 32.727 0.293 RESID 35 (V): H 9.319 9.319 8.909 0.410 RESID 36 (K): N 129.421 129.421 128.738 0.683 RESID 36 (K): HA 5.168 5.168 4.891 0.277 RESID 36 (K): C 176.206 176.206 175.569 0.637 RESID 36 (K): CA 55.380 55.380 56.196 -0.816 RESID 36 (K): CB 34.432 34.432 34.594 -0.162 RESID 36 (K): H 8.975 8.975 9.149 -0.174 RESID 37 (V): N 120.090 120.090 116.757 3.333 RESID 37 (V): HA 5.317 5.317 5.242 0.075 RESID 37 (V): C 173.716 173.716 173.513 0.203 RESID 37 (V): CA 58.133 58.133 58.996 -0.863 RESID 37 (V): CB 35.047 35.047 35.900 -0.853 RESID 37 (V): H 9.242 9.242 8.911 0.331 RESID 38 (L): N 123.377 123.377 122.771 0.606 RESID 38 (L): HA 4.953 4.953 5.137 -0.184 RESID 38 (L): C 177.236 177.236 175.341 1.895 RESID 38 (L): CA 53.150 53.150 53.478 -0.328 RESID 38 (L): CB 43.907 43.907 44.611 -0.704 RESID 38 (L): H 8.949 8.949 8.771 0.178 RESID 39 (L): N 127.652 127.652 129.073 -1.421 RESID 39 (L): HA 4.376 4.376 4.189 0.187 RESID 39 (L): C 177.898 177.898 177.273 0.625 RESID 39 (L): CA 55.332 55.332 55.483 -0.151 RESID 39 (L): CB 40.695 40.695 40.610 0.085 RESID 39 (L): H 9.341 9.341 8.829 0.512 RESID 40 (K): N 124.530 124.530 124.238 0.292 RESID 40 (K): HA 4.022 4.022 4.086 -0.064 RESID 40 (K): C 179.076 179.076 178.100 0.976 RESID 40 (K): CA 58.786 58.786 58.024 0.762 RESID 40 (K): CB 32.793 32.793 32.411 0.382 RESID 40 (K): H 8.173 8.173 8.560 -0.387 RESID 41 (Q): N 116.335 116.335 118.905 -2.570 RESID 41 (Q): HA 4.078 4.078 4.261 -0.183 RESID 41 (Q): C 177.007 177.007 177.555 -0.548 RESID 41 (Q): CA 58.678 58.678 57.945 0.733 RESID 41 (Q): CB 28.351 28.351 28.907 -0.556 RESID 41 (Q): H 9.138 9.138 8.132 1.006 RESID 42 (D): N 113.539 113.539 117.339 -3.800 RESID 42 (D): HA 4.683 4.683 4.677 0.006 RESID 42 (D): C 175.950 175.950 176.044 -0.094 RESID 42 (D): CA 53.303 53.303 54.445 -1.142 RESID 42 (D): CB 41.909 41.909 41.316 0.593 RESID 42 (D): H 7.208 7.208 8.038 -0.830 RESID 43 (N): N 115.502 115.502 114.886 0.616 RESID 43 (N): HA 4.483 4.483 4.571 -0.088 RESID 43 (N): C 174.656 174.656 174.303 0.353 RESID 43 (N): CA 54.722 54.722 54.276 0.445 RESID 43 (N): CB 38.143 38.143 37.889 0.254 RESID 43 (N): H 8.179 8.179 8.364 -0.185 RESID 44 (T): N 109.395 109.395 110.597 -1.202 RESID 44 (T): HA 4.530 4.530 4.575 -0.045 RESID 44 (T): C 173.736 173.736 173.339 0.397 RESID 44 (T): CA 61.091 61.091 61.312 -0.221 RESID 44 (T): CB 71.334 71.334 70.489 0.845 RESID 44 (T): H 7.697 7.697 7.688 0.009 RESID 45 (T): N 114.476 114.476 114.782 -0.306 RESID 45 (T): HA 5.573 5.573 4.927 0.646 RESID 45 (T): C 175.019 175.019 173.039 1.980 RESID 45 (T): CA 60.827 60.827 61.194 -0.367 RESID 45 (T): CB 71.075 71.075 71.611 -0.536 RESID 45 (T): H 8.395 8.395 8.346 0.049 RESID 46 (Q): N 122.621 122.621 121.893 0.728 RESID 46 (Q): HA 4.631 4.631 4.649 -0.018 RESID 46 (Q): C 172.975 172.975 173.280 -0.305 RESID 46 (Q): CA 54.370 54.370 55.128 -0.758 RESID 46 (Q): CB 32.553 32.553 31.916 0.637 RESID 46 (Q): H 8.816 8.816 8.988 -0.172 RESID 47 (L): N 125.035 125.035 123.803 1.232 RESID 47 (L): HA 5.190 5.190 4.833 0.357 RESID 47 (L): C 176.525 176.525 174.934 1.591 RESID 47 (L): CA 53.818 53.818 53.897 -0.079 RESID 47 (L): CB 43.173 43.173 43.529 -0.356 RESID 47 (L): H 8.578 8.578 8.516 0.062 RESID 48 (V): N 120.214 120.214 122.766 -2.552 RESID 48 (V): HA 4.839 4.839 4.525 0.314 RESID 48 (V): C 174.721 174.721 174.556 0.165 RESID 48 (V): CA 58.835 58.835 60.241 -1.406 RESID 48 (V): CB 35.456 35.456 36.560 -1.104 RESID 48 (V): H 9.217 9.217 8.431 0.786 RESID 49 (Q): N 118.650 118.650 119.224 -0.574 RESID 49 (Q): HA 5.185 5.185 4.516 0.669 RESID 49 (Q): C 177.905 177.905 176.697 1.208 RESID 49 (Q): CA 54.900 54.900 56.323 -1.423 RESID 49 (Q): CB 30.656 30.656 29.527 1.129 RESID 49 (Q): H 8.352 8.352 8.501 -0.149 RESID 50 (D): N 119.627 119.627 119.548 0.079 RESID 50 (D): HA 3.992 3.992 4.435 -0.443 RESID 50 (D): C 176.538 176.538 176.582 -0.044 RESID 50 (D): CA 57.977 57.977 55.923 2.054 RESID 50 (D): CB 40.901 40.901 40.807 0.094 RESID 50 (D): H 8.740 8.740 8.306 0.434 RESID 51 (D): N 116.688 116.688 117.685 -0.997 RESID 51 (D): HA 4.560 4.560 4.521 0.039 RESID 51 (D): C 177.172 177.172 177.861 -0.689 RESID 51 (D): CA 55.237 55.237 56.646 -1.409 RESID 51 (D): CB 39.358 39.358 41.244 -1.886 RESID 51 (D): H 8.275 8.275 8.573 -0.298 RESID 52 (Q): N 117.840 117.840 117.132 0.708 RESID 52 (Q): HA 4.450 4.450 4.316 0.134 RESID 52 (Q): C 174.622 174.622 177.053 -2.431 RESID 52 (Q): CA 55.221 55.221 56.851 -1.630 RESID 52 (Q): CB 29.899 29.899 29.246 0.653 RESID 52 (Q): H 8.115 8.115 8.126 -0.011 RESID 53 (V): N 118.882 118.882 118.980 -0.098 RESID 53 (V): HA 4.597 4.597 4.457 0.140 RESID 53 (V): C 174.935 174.935 175.488 -0.553 RESID 53 (V): CA 61.655 61.655 61.701 -0.046 RESID 53 (V): CB 33.940 33.940 33.446 0.494 RESID 53 (V): H 7.610 7.610 7.434 0.176 RESID 54 (K): N 128.246 128.246 125.236 3.010 RESID 54 (K): HA 4.731 4.731 4.723 0.008 RESID 54 (K): C 175.345 175.345 176.105 -0.760 RESID 54 (K): CA 55.359 55.359 53.675 1.684 RESID 54 (K): CB 33.828 33.828 34.408 -0.580 RESID 54 (K): H 9.315 9.315 9.082 0.233 RESID 55 (G): N 116.407 116.407 110.938 5.469 RESID 55 (G): C 178.270 178.270 171.958 6.312 RESID 55 (G): CA 43.534 43.534 44.064 -0.530 RESID 55 (G): H 8.407 8.407 8.267 0.140 RESID 56 (P): HA 4.273 4.273 4.378 -0.105 RESID 56 (P): C 175.591 175.591 176.113 -0.522 RESID 56 (P): CA 62.441 62.441 63.124 -0.683 RESID 56 (P): CB 32.222 32.222 32.368 -0.146 RESID 57 (L): N 119.970 119.970 120.196 -0.226 RESID 57 (L): HA 4.270 4.270 4.611 -0.341 RESID 57 (L): C 175.091 175.091 175.577 -0.486 RESID 57 (L): CA 52.372 52.372 54.178 -1.806 RESID 57 (L): CB 39.873 39.873 41.112 -1.239 RESID 57 (L): H 8.168 8.168 8.246 -0.078 RESID 58 (R): N 123.115 123.115 121.675 1.440 RESID 58 (R): HA 4.490 4.490 4.533 -0.043 RESID 58 (R): C 174.954 174.954 174.834 0.120 RESID 58 (R): CA 54.351 54.351 54.591 -0.240 RESID 58 (R): CB 33.535 33.535 33.889 -0.354 RESID 58 (R): H 7.273 7.273 8.097 -0.824 RESID 59 (V): N 125.715 125.715 123.846 1.869 RESID 59 (V): HA 3.262 3.262 3.705 -0.443 RESID 59 (V): C 177.394 177.394 177.107 0.287 RESID 59 (V): CA 66.212 66.212 64.594 1.618 RESID 59 (V): CB 30.977 30.977 31.161 -0.184 RESID 59 (V): H 9.002 9.002 8.588 0.414 RESID 60 (G): N 116.635 116.635 116.904 -0.269 RESID 60 (G): C 173.529 173.529 173.665 -0.136 RESID 60 (G): CA 44.744 44.744 44.933 -0.189 RESID 60 (G): H 9.127 9.127 8.927 0.200 RESID 61 (A): N 122.930 122.930 122.602 0.328 RESID 61 (A): HA 4.298 4.298 4.621 -0.323 RESID 61 (A): C 176.220 176.220 176.527 -0.307 RESID 61 (A): CA 52.556 52.556 50.606 1.950 RESID 61 (A): CB 20.509 20.509 20.773 -0.265 RESID 61 (A): H 7.979 7.979 8.194 -0.215 RESID 62 (I): N 120.945 120.945 121.364 -0.419 RESID 62 (I): HA 4.779 4.779 4.671 0.108 RESID 62 (I): C 176.655 176.655 176.196 0.459 RESID 62 (I): CA 60.922 60.922 59.547 1.375 RESID 62 (I): CB 37.380 37.380 36.351 1.029 RESID 62 (I): H 8.031 8.031 8.401 -0.370 RESID 63 (V): N 121.115 121.115 124.513 -3.398 RESID 63 (V): HA 4.956 4.956 4.808 0.148 RESID 63 (V): C 174.534 174.534 174.154 0.380 RESID 63 (V): CA 58.974 58.974 58.941 0.033 RESID 63 (V): CB 35.771 35.771 34.834 0.938 RESID 63 (V): H 9.167 9.167 9.054 0.113 RESID 64 (E): N 117.558 117.558 119.115 -1.557 RESID 64 (E): HA 5.289 5.289 5.612 -0.323 RESID 64 (E): C 176.187 176.187 175.856 0.331 RESID 64 (E): CA 54.543 54.543 54.805 -0.262 RESID 64 (E): CB 33.620 33.620 33.535 0.085 RESID 64 (E): H 8.377 8.377 9.159 -0.782 RESID 65 (T): N 115.975 115.975 116.183 -0.208 RESID 65 (T): HA 5.450 5.450 4.799 0.651 RESID 65 (T): C 173.105 173.105 173.667 -0.562 RESID 65 (T): CA 59.430 59.430 59.910 -0.480 RESID 65 (T): CB 71.112 71.112 71.356 -0.244 RESID 65 (T): H 9.359 9.359 8.487 0.872 RESID 66 (R): N 127.021 127.021 128.341 -1.320 RESID 66 (R): HA 4.152 4.152 3.766 0.386 RESID 66 (R): C 177.079 177.079 176.590 0.489 RESID 66 (R): CA 56.124 56.124 56.559 -0.435 RESID 66 (R): CB 30.922 30.922 30.070 0.852 RESID 66 (R): H 8.548 8.548 8.553 -0.005 RESID 67 (T): N 117.840 117.840 119.229 -1.389 RESID 67 (T): HA 4.632 4.632 4.563 0.069 RESID 67 (T): C 177.214 177.214 175.853 1.361 RESID 67 (T): CA 60.808 60.808 60.699 0.109 RESID 67 (T): CB 70.595 70.595 70.293 0.302 RESID 67 (T): H 8.534 8.534 8.614 -0.080 RESID 68 (S): HA 3.956 3.956 4.180 -0.224 RESID 68 (S): C 175.134 175.134 174.978 0.156 RESID 68 (S): CA 61.543 61.543 60.685 0.858 RESID 68 (S): CB 62.934 62.934 62.896 0.038 RESID 69 (D): N 118.728 118.728 117.474 1.254 RESID 69 (D): HA 4.650 4.650 4.525 0.125 RESID 69 (D): C 177.078 177.078 176.925 0.153 RESID 69 (D): CA 53.419 53.419 54.160 -0.741 RESID 69 (D): CB 40.220 40.220 41.023 -0.803 RESID 69 (D): H 7.901 7.901 8.210 -0.309 RESID 70 (G): N 108.573 108.573 108.480 0.093 RESID 70 (G): C 174.047 174.047 174.415 -0.368 RESID 70 (G): CA 45.067 45.067 44.596 0.471 RESID 70 (G): H 8.142 8.142 7.873 0.269 RESID 71 (S): N 117.024 117.024 116.934 0.090 RESID 71 (S): HA 4.469 4.469 4.714 -0.245 RESID 71 (S): C 173.326 173.326 172.913 0.413 RESID 71 (S): CA 57.966 57.966 57.853 0.113 RESID 71 (S): CB 64.150 64.150 64.353 -0.203 RESID 71 (S): H 7.995 7.995 8.004 -0.009 RESID 72 (F): N 120.403 120.403 118.253 2.150 RESID 72 (F): HA 5.276 5.276 5.583 -0.307 RESID 72 (F): C 176.392 176.392 175.715 0.677 RESID 72 (F): CA 57.829 57.829 56.585 1.244 RESID 72 (F): CB 41.489 41.489 41.830 -0.341 RESID 72 (F): H 8.827 8.827 8.621 0.206 RESID 73 (Q): N 119.800 119.800 120.395 -0.595 RESID 73 (Q): HA 4.887 4.887 4.718 0.169 RESID 73 (Q): C 174.916 174.916 174.624 0.292 RESID 73 (Q): CA 53.657 53.657 53.222 0.435 RESID 73 (Q): CB 32.657 32.657 32.784 -0.127 RESID 73 (Q): H 9.081 9.081 8.402 0.679 RESID 74 (E): N 122.621 122.621 120.710 1.911 RESID 74 (E): HA 4.773 4.773 4.747 0.026 RESID 74 (E): C 176.401 176.401 175.537 0.864 RESID 74 (E): CA 57.412 57.412 56.709 0.703 RESID 74 (E): CB 31.253 31.253 30.755 0.498 RESID 74 (E): H 8.825 8.825 8.713 0.112 RESID 75 (A): N 127.763 127.763 127.670 0.093 RESID 75 (A): HA 5.175 5.175 4.821 0.354 RESID 75 (A): C 174.160 174.160 174.913 -0.753 RESID 75 (A): CA 50.978 50.978 50.254 0.724 RESID 75 (A): CB 24.503 24.503 23.200 1.303 RESID 75 (A): H 9.324 9.324 9.299 0.025 RESID 76 (I): N 118.335 118.335 117.751 0.584 RESID 76 (I): HA 5.222 5.222 5.302 -0.080 RESID 76 (I): C 177.150 177.150 176.132 1.018 RESID 76 (I): CA 59.117 59.117 57.535 1.582 RESID 76 (I): CB 41.890 41.890 40.153 1.737 RESID 76 (I): H 8.649 8.649 7.906 0.743 RESID 77 (I): N 124.619 124.619 125.069 -0.450 RESID 77 (I): HA 4.098 4.098 4.433 -0.335 RESID 77 (I): C 176.739 176.739 176.595 0.144 RESID 77 (I): CA 63.987 63.987 62.471 1.516 RESID 77 (I): CB 37.024 37.024 37.777 -0.753 RESID 77 (I): H 8.349 8.349 8.663 -0.314 RESID 78 (S): N 126.780 126.780 122.219 4.561 RESID 78 (S): HA 4.699 4.699 4.523 0.176 RESID 78 (S): C 174.118 174.118 173.607 0.511 RESID 78 (S): CA 58.907 58.907 57.784 1.123 RESID 78 (S): CB 64.727 64.727 63.980 0.747 RESID 78 (S): H 9.710 9.710 8.372 1.338 RESID 79 (K): N 121.177 121.177 121.003 0.174 RESID 79 (K): HA 4.382 4.382 4.483 -0.101 RESID 79 (K): C 173.010 173.010 173.808 -0.798 RESID 79 (K): CA 56.673 56.673 56.787 -0.114 RESID 79 (K): CB 36.865 36.865 35.172 1.693 RESID 79 (K): H 7.868 7.868 7.447 0.421 RESID 80 (L): N 125.102 125.102 125.661 -0.559 RESID 80 (L): HA 5.026 5.026 5.185 -0.159 RESID 80 (L): C 175.819 175.819 177.039 -1.220 RESID 80 (L): CA 54.106 54.106 53.966 0.140 RESID 80 (L): CB 45.553 45.553 43.063 2.490 RESID 80 (L): H 8.692 8.692 8.655 0.037 RESID 81 (T): N 118.106 118.106 117.367 0.739 RESID 81 (T): HA 4.546 4.546 4.550 -0.004 RESID 81 (T): C 173.018 173.018 174.176 -1.158 RESID 81 (T): CA 61.754 61.754 61.115 0.638 RESID 81 (T): CB 71.851 71.851 69.927 1.924 RESID 81 (T): H 8.750 8.750 9.162 -0.412 RESID 82 (D): N 126.599 126.599 127.786 -1.187 RESID 82 (D): HA 4.840 4.840 4.664 0.176 RESID 82 (D): CA 54.829 54.829 54.976 -0.147 RESID 82 (D): CB 39.634 39.634 41.980 -2.346 RESID 82 (D): H 9.339 9.339 8.087 1.252 RESID 83 (A): N 136.152 136.152 125.790 10.362 RESID 83 (A): HA 4.680 4.680 4.560 0.120 RESID 83 (A): C 176.560 176.560 176.128 0.432 RESID 83 (A): CA 50.776 50.776 52.276 -1.500 RESID 83 (A): CB 18.906 18.906 20.995 -2.089 RESID 83 (A): H 9.113 9.113 8.972 0.141 RESID 84 (S): N 116.369 116.369 112.801 3.568 RESID 84 (S): HA 4.475 4.475 4.470 0.005 RESID 84 (S): C 173.808 173.808 172.988 0.820 RESID 84 (S): CA 59.766 59.766 59.447 0.319 RESID 84 (S): CB 63.351 63.351 63.288 0.063 RESID 84 (S): H 8.317 8.317 7.721 0.596 RESID 85 (W): N 119.723 119.723 120.547 -0.824 RESID 85 (W): HA 4.799 4.799 4.436 0.363 RESID 85 (W): C 175.608 175.608 174.307 1.301 RESID 85 (W): CA 56.558 56.558 56.913 -0.355 RESID 85 (W): CB 31.865 31.865 31.970 -0.105 RESID 85 (W): H 8.077 8.077 7.940 0.137 RESID 86 (Y): N 124.309 124.309 122.115 2.194 RESID 86 (Y): HA 4.992 4.992 5.505 -0.513 RESID 86 (Y): CA 57.639 57.639 55.080 2.559 RESID 86 (Y): CB 40.742 40.742 39.823 0.919 RESID 86 (Y): H 9.610 9.610 8.157 1.453 RESID 87 (T): N 122.657 122.657 118.809 3.848 RESID 87 (T): HA 5.310 5.310 4.777 0.533 RESID 87 (T): C 174.290 174.290 173.995 0.295 RESID 87 (T): CA 62.660 62.660 61.610 1.050 RESID 87 (T): CB 68.822 68.822 69.216 -0.394 RESID 87 (T): H 9.325 9.325 8.721 0.604 RESID 88 (V): N 123.613 123.613 123.630 -0.017 RESID 88 (V): HA 5.083 5.083 5.083 -0.000 RESID 88 (V): C 172.726 172.726 174.295 -1.569 RESID 88 (V): CA 58.071 58.071 58.515 -0.444 RESID 88 (V): CB 33.404 33.404 33.820 -0.416 RESID 88 (V): H 9.442 9.442 8.304 1.138 RESID 89 (V): N 119.286 119.286 117.099 2.187 RESID 89 (V): HA 4.918 4.918 4.626 0.292 RESID 89 (V): C 176.176 176.176 175.221 0.955 RESID 89 (V): CA 59.360 59.360 60.039 -0.679 RESID 89 (V): CB 34.782 34.782 34.142 0.640 RESID 89 (V): H 8.435 8.435 7.753 0.682 RESID 90 (F): N 127.934 127.934 122.115 5.819 RESID 90 (F): HA 4.747 4.747 5.131 -0.384 RESID 90 (F): C 177.731 177.731 177.927 -0.196 RESID 90 (F): CA 58.065 58.065 56.073 1.992 RESID 90 (F): CB 40.317 40.317 40.199 0.118 RESID 90 (F): H 8.735 8.735 8.886 -0.151 RESID 91 (D): N 121.603 121.603 121.603 0.000 RESID 91 (D): HA 4.357 4.357 4.446 -0.089 RESID 91 (D): CA 57.471 57.471 56.622 0.849 RESID 91 (D): CB 40.659 40.659 40.622 0.037 RESID 91 (D): H 9.276 9.276 9.208 0.068 RESID 92 (D): N 116.273 116.273 117.403 -1.130 RESID 92 (D): HA 4.574 4.574 4.598 -0.024 RESID 92 (D): C 177.618 177.618 177.101 0.517 RESID 92 (D): CA 53.476 53.476 54.789 -1.313 RESID 92 (D): CB 40.128 40.128 41.215 -1.087 RESID 92 (D): H 8.018 8.018 8.222 -0.204 RESID 93 (G): N 109.042 109.042 107.690 1.352 RESID 93 (G): C 174.406 174.406 173.661 0.745 RESID 93 (G): CA 45.053 45.053 44.839 0.214 RESID 93 (G): H 8.347 8.347 7.630 0.717 RESID 94 (D): N 123.182 123.182 120.133 3.049 RESID 94 (D): HA 4.702 4.702 4.856 -0.154 RESID 94 (D): C 174.620 174.620 174.474 0.146 RESID 94 (D): CA 54.745 54.745 53.275 1.470 RESID 94 (D): CB 41.303 41.303 42.643 -1.340 RESID 94 (D): H 8.274 8.274 8.136 0.138 RESID 95 (E): N 118.149 118.149 119.067 -0.918 RESID 95 (E): HA 5.786 5.786 4.812 0.974 RESID 95 (E): C 177.640 177.640 174.827 2.813 RESID 95 (E): CA 54.231 54.231 54.533 -0.302 RESID 95 (E): CB 33.865 33.865 32.703 1.163 RESID 95 (E): H 8.387 8.387 8.389 -0.002 RESID 96 (R): N 119.834 119.834 124.702 -4.868 RESID 96 (R): HA 4.865 4.865 4.742 0.123 RESID 96 (R): C 174.721 174.721 175.041 -0.320 RESID 96 (R): CA 54.026 54.026 55.177 -1.151 RESID 96 (R): CB 35.178 35.178 34.321 0.857 RESID 96 (R): H 8.519 8.519 8.155 0.364 RESID 97 (T): N 120.385 120.385 118.683 1.702 RESID 97 (T): HA 5.441 5.441 5.074 0.367 RESID 97 (T): C 174.023 174.023 174.388 -0.365 RESID 97 (T): CA 62.804 62.804 62.182 0.622 RESID 97 (T): CB 69.487 69.487 69.146 0.341 RESID 97 (T): H 9.008 9.008 8.303 0.705 RESID 98 (L): N 128.226 128.226 121.381 6.845 RESID 98 (L): HA 5.190 5.190 5.251 -0.061 RESID 98 (L): C 175.844 175.844 175.121 0.723 RESID 98 (L): CA 53.907 53.907 53.890 0.017 RESID 98 (L): CB 47.907 47.907 45.306 2.600 RESID 98 (L): H 9.703 9.703 8.590 1.113 RESID 99 (R): N 118.418 118.418 119.676 -1.258 RESID 99 (R): HA 4.618 4.618 4.203 0.415 RESID 99 (R): C 178.108 178.108 177.450 0.658 RESID 99 (R): CA 53.416 53.416 55.461 -2.045 RESID 99 (R): CB 31.262 31.262 31.046 0.216 RESID 99 (R): H 8.681 8.681 8.888 -0.207 RESID 100 (R): N 120.566 120.566 120.538 0.028 RESID 100 (R): HA 3.835 3.835 4.305 -0.470 RESID 100 (R): C 177.729 177.729 178.273 -0.544 RESID 100 (R): CA 57.899 57.899 59.592 -1.692 RESID 100 (R): CB 30.214 30.214 29.285 0.929 RESID 100 (R): H 9.952 9.952 8.964 0.988 RESID 101 (T): N 102.896 102.896 114.520 -11.624 RESID 101 (T): HA 4.283 4.283 3.970 0.312 RESID 101 (T): C 176.169 176.169 174.889 1.280 RESID 101 (T): CA 62.961 62.961 66.329 -3.368 RESID 101 (T): CB 68.563 68.563 68.479 0.084 RESID 101 (T): H 7.420 7.420 8.518 -1.098 RESID 102 (S): N 116.855 116.855 115.124 1.731 RESID 102 (S): HA 4.762 4.762 5.102 -0.340 RESID 102 (S): C 171.856 171.856 173.148 -1.292 RESID 102 (S): CA 59.275 59.275 57.947 1.328 RESID 102 (S): CB 64.945 64.945 63.564 1.381 RESID 102 (S): H 7.882 7.882 7.908 -0.026 RESID 103 (L): N 119.286 119.286 120.813 -1.527 RESID 103 (L): HA 5.201 5.201 5.041 0.160 RESID 103 (L): C 175.980 175.980 178.142 -2.162 RESID 103 (L): CA 53.449 53.449 53.971 -0.521 RESID 103 (L): CB 44.727 44.727 45.237 -0.510 RESID 103 (L): H 7.947 7.947 8.093 -0.146 RESID 104 (C): N 118.960 118.960 120.551 -1.591 RESID 104 (C): HA 4.819 4.819 4.245 0.574 RESID 104 (C): C 174.284 174.284 177.362 -3.078 RESID 104 (C): CA 57.106 57.106 63.144 -6.038 RESID 104 (C): CB 29.803 29.803 27.738 2.065 RESID 104 (C): H 8.863 8.863 8.969 -0.106 RESID 105 (L): N 125.715 125.715 119.360 6.355 RESID 105 (L): HA 4.404 4.404 4.043 0.361 RESID 105 (L): CA 55.000 55.000 56.947 -1.948 RESID 105 (L): CB 41.900 41.900 41.730 0.170 RESID 105 (L): H 8.968 8.968 8.069 0.899 RESID 106 (K): HA 4.301 4.301 4.407 -0.106 RESID 106 (K): C 177.339 177.339 175.111 2.228 RESID 106 (K): CA 57.712 57.712 55.508 2.204 RESID 106 (K): CB 32.441 32.441 33.257 -0.815 RESID 107 (G): N 111.957 111.957 108.012 3.945 RESID 107 (G): C 174.140 174.140 174.619 -0.479 RESID 107 (G): CA 45.157 45.157 45.033 0.124 RESID 107 (G): H 8.643 8.643 7.570 1.073 RESID 108 (E): N 120.090 120.090 120.717 -0.627 RESID 108 (E): HA 4.318 4.318 4.158 0.160 RESID 108 (E): C 176.354 176.354 175.744 0.610 RESID 108 (E): CA 56.101 56.101 57.877 -1.776 RESID 108 (E): CB 30.579 30.579 30.007 0.572 RESID 108 (E): H 8.158 8.158 8.674 -0.516 RESID 109 (R): N 122.003 122.003 119.591 2.412 RESID 109 (R): C 175.731 175.731 174.965 0.766 RESID 109 (R): CA 55.916 55.916 55.530 0.386 RESID 109 (R): CB 30.635 30.635 29.977 0.658 RESID 109 (R): H 8.510 8.510 7.958 0.552 RESID 111 (F): HA 4.571 4.571 4.721 -0.150 RESID 111 (F): C 175.276 175.276 174.229 1.047 RESID 111 (F): CA 57.593 57.593 57.116 0.477 RESID 111 (F): CB 39.744 39.744 38.695 1.049 RESID 112 (A): N 125.996 125.996 125.500 0.496 RESID 112 (A): HA 4.303 4.303 4.328 -0.025 RESID 112 (A): C 177.575 177.575 175.580 1.995 RESID 112 (A): CA 52.392 52.392 51.727 0.664 RESID 112 (A): CB 19.520 19.520 20.629 -1.109 RESID 112 (A): H 8.391 8.391 7.910 0.481 RESID 113 (E): N 120.399 120.399 119.365 1.034 RESID 113 (E): HA 4.266 4.266 4.631 -0.365 RESID 113 (E): C 176.686 176.686 176.315 0.371 RESID 113 (E): CA 56.857 56.857 56.303 0.554 RESID 113 (E): CB 30.130 30.130 31.258 -1.128 RESID 113 (E): H 8.468 8.468 8.569 -0.101 RESID 114 (S): HA 4.353 4.353 4.621 -0.268 RESID 114 (S): C 174.525 174.525 173.727 0.798 RESID 114 (S): CA 58.492 58.492 58.711 -0.219 RESID 114 (S): CB 63.942 63.942 64.371 -0.429 RESID 115 (E): N 122.896 122.896 121.161 1.735 RESID 115 (E): HA 4.373 4.373 4.479 -0.106 RESID 115 (E): C 176.533 176.533 175.217 1.316 RESID 115 (E): CA 56.720 56.720 57.367 -0.647 RESID 115 (E): CB 30.489 30.489 30.172 0.317 RESID 115 (E): H 8.501 8.501 8.051 0.450 RESID 116 (T): N 115.874 115.874 114.856 1.018 RESID 116 (T): HA 4.345 4.345 4.096 0.249 RESID 116 (T): C 174.303 174.303 173.113 1.190 RESID 116 (T): CA 61.908 61.908 62.770 -0.862 RESID 116 (T): CB 69.782 69.782 69.081 0.702 RESID 116 (T): H 8.304 8.304 8.370 -0.066 RESID 117 (L): N 125.712 125.712 121.683 4.029 RESID 117 (L): HA 4.360 4.360 4.580 -0.220 RESID 117 (L): C 176.245 176.245 175.810 0.435 RESID 117 (L): CA 54.957 54.957 54.946 0.011 RESID 117 (L): CB 42.448 42.448 42.157 0.291 RESID 117 (L): H 8.453 8.453 8.358 0.095 N HA C CA CB H RESID 3 (E): 3.021 0.071 ----- 0.107 -0.286 -0.041 RESID 4 (P): ----- 0.152 ----- -0.952 -0.157 ----- RESID 5 (A): ----- -0.447 -0.969 3.028 -0.230 ----- RESID 6 (Y): -8.813 0.392 -0.670 -3.661 2.637 -1.692 RESID 7 (L): 2.055 -0.043 0.743 -0.180 -1.700 1.227 RESID 8 (T): -3.653 0.208 4.360 -0.465 0.389 -0.676 RESID 9 (V): 3.361 -0.273 0.110 1.192 0.128 0.496 RESID 10 (G): 1.903 ----- 0.172 -0.438 ----- 0.372 RESID 11 (T): -1.587 0.875 0.233 2.421 0.329 -0.185 RESID 12 (D): -1.563 0.453 -2.043 -0.288 0.452 0.020 RESID 13 (V): -3.089 0.365 0.300 -0.275 1.308 0.463 RESID 14 (S): -0.242 0.257 0.050 0.043 0.375 0.611 RESID 15 (A): 2.281 -0.062 -0.213 -0.492 0.516 0.228 RESID 16 (K): -3.054 -0.437 0.928 -0.435 -0.142 0.023 RESID 17 (Y): 4.895 -0.265 0.675 0.434 -0.407 0.144 RESID 18 (R): -0.169 -0.436 ----- 0.624 -0.853 -0.469 RESID 19 (G): 0.483 ----- 0.159 0.852 ----- 0.102 RESID 20 (A): 0.233 0.316 0.989 0.070 1.055 0.382 RESID 21 (F): 1.482 -0.578 1.310 5.543 -0.254 1.427 RESID 22 (C): 1.720 0.034 -0.609 1.103 0.042 0.347 RESID 23 (E): 0.274 0.376 0.836 -0.565 0.383 0.172 RESID 24 (A): -0.416 -0.518 0.279 -0.348 -0.322 -0.001 RESID 25 (K): -1.564 0.462 1.369 0.514 1.182 -0.323 RESID 26 (I): -6.645 -0.025 -0.068 -0.057 0.502 -0.154 RESID 27 (K): 5.067 0.191 -1.098 0.770 1.193 0.633 RESID 28 (T): -2.460 0.050 -0.155 0.263 0.285 0.076 RESID 29 (V): 3.828 -0.290 0.133 -0.085 -0.980 0.477 RESID 30 (K): 3.200 0.029 -0.280 -0.419 -1.188 0.180 RESID 31 (R): 1.543 -0.143 0.794 0.849 2.900 -0.118 RESID 32 (L): 4.895 -0.165 -2.167 2.061 0.493 -0.042 RESID 33 (V): 2.224 0.417 -0.183 -0.835 0.872 0.593 RESID 34 (K): -3.262 0.180 0.262 -0.809 1.011 0.013 RESID 35 (V): 0.985 0.285 -1.075 -0.590 0.293 0.410 RESID 36 (K): 0.683 0.277 0.637 -0.816 -0.162 -0.174 RESID 37 (V): 3.333 0.075 0.203 -0.863 -0.853 0.331 RESID 38 (L): 0.606 -0.184 1.895 -0.328 -0.704 0.178 RESID 39 (L): -1.421 0.187 0.625 -0.151 0.085 0.512 RESID 40 (K): 0.292 -0.064 0.976 0.762 0.382 -0.387 RESID 41 (Q): -2.570 -0.183 -0.548 0.733 -0.556 1.006 RESID 42 (D): -3.800 0.006 -0.094 -1.142 0.593 -0.830 RESID 43 (N): 0.616 -0.088 0.353 0.445 0.254 -0.185 RESID 44 (T): -1.202 -0.045 0.397 -0.221 0.845 0.009 RESID 45 (T): -0.306 0.646 1.980 -0.367 -0.536 0.049 RESID 46 (Q): 0.728 -0.018 -0.305 -0.758 0.637 -0.172 RESID 47 (L): 1.232 0.357 1.591 -0.079 -0.356 0.062 RESID 48 (V): -2.552 0.314 0.165 -1.406 -1.104 0.786 RESID 49 (Q): -0.574 0.669 1.208 -1.423 1.129 -0.149 RESID 50 (D): 0.079 -0.443 -0.044 2.054 0.094 0.434 RESID 51 (D): -0.997 0.039 -0.689 -1.409 -1.886 -0.298 RESID 52 (Q): 0.708 0.134 -2.431 -1.630 0.653 -0.011 RESID 53 (V): -0.098 0.140 -0.553 -0.046 0.494 0.176 RESID 54 (K): 3.010 0.008 -0.760 1.684 -0.580 0.233 RESID 55 (G): 5.469 ----- 6.312 -0.530 ----- 0.140 RESID 56 (P): ----- -0.105 -0.522 -0.683 -0.146 ----- RESID 57 (L): -0.226 -0.341 -0.486 -1.806 -1.239 -0.078 RESID 58 (R): 1.440 -0.043 0.120 -0.240 -0.354 -0.824 RESID 59 (V): 1.869 -0.443 0.287 1.618 -0.184 0.414 RESID 60 (G): -0.269 ----- -0.136 -0.189 ----- 0.200 RESID 61 (A): 0.328 -0.323 -0.307 1.950 -0.265 -0.215 RESID 62 (I): -0.419 0.108 0.459 1.375 1.029 -0.370 RESID 63 (V): -3.398 0.148 0.380 0.033 0.938 0.113 RESID 64 (E): -1.557 -0.323 0.331 -0.262 0.085 -0.782 RESID 65 (T): -0.208 0.651 -0.562 -0.480 -0.244 0.872 RESID 66 (R): -1.320 0.386 0.489 -0.435 0.852 -0.005 RESID 67 (T): -1.389 0.069 1.361 0.109 0.302 -0.080 RESID 68 (S): ----- -0.224 0.156 0.858 0.038 ----- RESID 69 (D): 1.254 0.125 0.153 -0.741 -0.803 -0.309 RESID 70 (G): 0.093 ----- -0.368 0.471 ----- 0.269 RESID 71 (S): 0.090 -0.245 0.413 0.113 -0.203 -0.009 RESID 72 (F): 2.150 -0.307 0.677 1.244 -0.341 0.206 RESID 73 (Q): -0.595 0.169 0.292 0.435 -0.127 0.679 RESID 74 (E): 1.911 0.026 0.864 0.703 0.498 0.112 RESID 75 (A): 0.093 0.354 -0.753 0.724 1.303 0.025 RESID 76 (I): 0.584 -0.080 1.018 1.582 1.737 0.743 RESID 77 (I): -0.450 -0.335 0.144 1.516 -0.753 -0.314 RESID 78 (S): 4.561 0.176 0.511 1.123 0.747 1.338 RESID 79 (K): 0.174 -0.101 -0.798 -0.114 1.693 0.421 RESID 80 (L): -0.559 -0.159 -1.220 0.140 2.490 0.037 RESID 81 (T): 0.739 -0.004 -1.158 0.638 1.924 -0.412 RESID 82 (D): -1.187 0.176 ----- -0.147 -2.346 1.252 RESID 83 (A): 10.362 0.120 0.432 -1.500 -2.089 0.141 RESID 84 (S): 3.568 0.005 0.820 0.319 0.063 0.596 RESID 85 (W): -0.824 0.363 1.301 -0.355 -0.105 0.137 RESID 86 (Y): 2.194 -0.513 ----- 2.559 0.919 1.453 RESID 87 (T): 3.848 0.533 0.295 1.050 -0.394 0.604 RESID 88 (V): -0.017 -0.000 -1.569 -0.444 -0.416 1.138 RESID 89 (V): 2.187 0.292 0.955 -0.679 0.640 0.682 RESID 90 (F): 5.819 -0.384 -0.196 1.992 0.118 -0.151 RESID 91 (D): 0.000 -0.089 ----- 0.849 0.037 0.068 RESID 92 (D): -1.130 -0.024 0.517 -1.313 -1.087 -0.204 RESID 93 (G): 1.352 ----- 0.745 0.214 ----- 0.717 RESID 94 (D): 3.049 -0.154 0.146 1.470 -1.340 0.138 RESID 95 (E): -0.918 0.974 2.813 -0.302 1.163 -0.002 RESID 96 (R): -4.868 0.123 -0.320 -1.151 0.857 0.364 RESID 97 (T): 1.702 0.367 -0.365 0.622 0.341 0.705 RESID 98 (L): 6.845 -0.061 0.723 0.017 2.600 1.113 RESID 99 (R): -1.258 0.415 0.658 -2.045 0.216 -0.207 RESID 100 (R): 0.028 -0.470 -0.544 -1.692 0.929 0.988 RESID 101 (T): -11.624 0.312 1.280 -3.368 0.084 -1.098 RESID 102 (S): 1.731 -0.340 -1.292 1.328 1.381 -0.026 RESID 103 (L): -1.527 0.160 -2.162 -0.521 -0.510 -0.146 RESID 104 (C): -1.591 0.574 -3.078 -6.038 2.065 -0.106 RESID 105 (L): 6.355 0.361 ----- -1.948 0.170 0.899 RESID 106 (K): ----- -0.106 2.228 2.204 -0.815 ----- RESID 107 (G): 3.945 ----- -0.479 0.124 ----- 1.073 RESID 108 (E): -0.627 0.160 0.610 -1.776 0.572 -0.516 RESID 109 (R): 2.412 ----- 0.766 0.386 0.658 0.552 RESID 111 (F): ----- -0.150 1.047 0.477 1.049 ----- RESID 112 (A): 0.496 -0.025 1.995 0.664 -1.109 0.481 RESID 113 (E): 1.034 -0.365 0.371 0.554 -1.128 -0.101 RESID 114 (S): ----- -0.268 0.798 -0.219 -0.429 ----- RESID 115 (E): 1.735 -0.106 1.316 -0.647 0.317 0.450 RESID 116 (T): 1.018 0.249 1.190 -0.862 0.702 -0.066 RESID 117 (L): 4.029 -0.220 0.435 0.011 0.291 0.095 DATA CS_STAT_INFO N RMS: 2.994 ppm Count: 108 Average Difference: -0.470 +/- 2.970 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 119 Average Difference: -0.072 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 108 Average Difference: -0.261 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 115 Average Difference: -0.022 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 0.976 ppm Count: 108 Average Difference: -0.188 +/- 0.962 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 108 Average Difference: -0.178 +/- 0.527 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 121.629 -2.791 RESID 2 (D): HA 4.584 4.584 4.616 -0.032 RESID 2 (D): C 175.880 175.880 176.250 -0.370 RESID 2 (D): CA 54.177 54.177 53.858 0.319 RESID 2 (D): CB 41.137 41.137 41.141 -0.004 RESID 2 (D): H 8.255 8.255 8.400 -0.145 RESID 3 (E): N 121.777 121.777 121.220 0.557 RESID 3 (E): HA 4.569 4.569 4.330 0.239 RESID 3 (E): CA 54.319 54.319 55.608 -1.289 RESID 3 (E): CB 29.818 29.818 29.243 0.575 RESID 3 (E): H 8.103 8.103 8.489 -0.386 RESID 4 (P): HA 4.370 4.370 4.294 0.076 RESID 4 (P): CA 63.576 63.576 64.806 -1.230 RESID 4 (P): CB 32.205 32.205 31.887 0.318 RESID 5 (A): HA 4.038 4.038 4.710 -0.672 RESID 5 (A): C 175.544 175.544 178.290 -2.746 RESID 5 (A): CA 54.505 54.505 51.668 2.837 RESID 5 (A): CB 19.546 19.546 19.689 -0.143 RESID 6 (Y): N 107.946 107.946 115.592 -7.646 RESID 6 (Y): HA 4.647 4.647 4.191 0.456 RESID 6 (Y): C 173.349 173.349 174.056 -0.707 RESID 6 (Y): CA 55.269 55.269 61.215 -5.946 RESID 6 (Y): CB 39.125 39.125 38.056 1.069 RESID 6 (Y): H 6.932 6.932 8.647 -1.715 RESID 7 (L): N 120.020 120.020 112.654 7.366 RESID 7 (L): HA 4.716 4.716 4.817 -0.101 RESID 7 (L): C 176.112 176.112 175.439 0.673 RESID 7 (L): CA 52.914 52.914 55.623 -2.709 RESID 7 (L): CB 43.100 43.100 44.148 -1.048 RESID 7 (L): H 8.863 8.863 7.874 0.989 RESID 8 (T): N 106.336 106.336 108.987 -2.651 RESID 8 (T): HA 4.743 4.743 4.317 0.426 RESID 8 (T): C 177.172 177.172 174.065 3.107 RESID 8 (T): CA 59.716 59.716 61.787 -2.071 RESID 8 (T): CB 71.777 71.777 69.936 1.841 RESID 8 (T): H 7.412 7.412 8.122 -0.710 RESID 9 (V): N 122.980 122.980 123.822 -0.842 RESID 9 (V): HA 3.320 3.320 3.491 -0.171 RESID 9 (V): C 176.630 176.630 177.298 -0.668 RESID 9 (V): CA 65.482 65.482 65.050 0.432 RESID 9 (V): CB 32.041 32.041 30.873 1.168 RESID 9 (V): H 8.813 8.813 8.013 0.800 RESID 10 (G): N 115.127 115.127 115.564 -0.437 RESID 10 (G): C 174.375 174.375 173.754 0.621 RESID 10 (G): CA 44.561 44.561 44.800 -0.239 RESID 10 (G): H 9.113 9.113 8.847 0.266 RESID 11 (T): N 117.514 117.514 115.542 1.972 RESID 11 (T): HA 5.156 5.156 4.598 0.558 RESID 11 (T): C 173.966 173.966 172.558 1.408 RESID 11 (T): CA 64.658 64.658 60.779 3.879 RESID 11 (T): CB 69.413 69.413 70.619 -1.206 RESID 11 (T): H 7.572 7.572 7.664 -0.092 RESID 12 (D): N 127.321 127.321 120.169 7.152 RESID 12 (D): HA 5.136 5.136 5.019 0.117 RESID 12 (D): C 173.250 173.250 175.409 -2.159 RESID 12 (D): CA 54.939 54.939 53.076 1.863 RESID 12 (D): CB 41.760 41.760 42.675 -0.915 RESID 12 (D): H 8.610 8.610 8.340 0.270 RESID 13 (V): N 115.580 115.580 118.475 -2.895 RESID 13 (V): HA 5.002 5.002 4.634 0.368 RESID 13 (V): C 174.516 174.516 173.815 0.701 RESID 13 (V): CA 58.807 58.807 59.925 -1.118 RESID 13 (V): CB 36.367 36.367 35.470 0.897 RESID 13 (V): H 8.766 8.766 8.687 0.079 RESID 14 (S): N 115.027 115.027 114.790 0.237 RESID 14 (S): HA 5.343 5.343 5.174 0.169 RESID 14 (S): C 173.422 173.422 173.502 -0.080 RESID 14 (S): CA 57.514 57.514 56.751 0.763 RESID 14 (S): CB 64.921 64.921 65.979 -1.058 RESID 14 (S): H 8.811 8.811 8.409 0.402 RESID 15 (A): N 125.480 125.480 121.682 3.798 RESID 15 (A): HA 5.149 5.149 5.236 -0.087 RESID 15 (A): C 175.845 175.845 175.738 0.107 RESID 15 (A): CA 50.674 50.674 51.513 -0.839 RESID 15 (A): CB 23.037 23.037 22.479 0.558 RESID 15 (A): H 9.245 9.245 8.416 0.829 RESID 16 (K): N 123.289 123.289 125.757 -2.468 RESID 16 (K): HA 4.058 4.058 4.355 -0.297 RESID 16 (K): C 175.747 175.747 175.177 0.570 RESID 16 (K): CA 56.763 56.763 56.497 0.266 RESID 16 (K): CB 32.022 32.022 32.715 -0.693 RESID 16 (K): H 8.784 8.784 8.826 -0.042 RESID 17 (Y): N 127.536 127.536 122.693 4.843 RESID 17 (Y): HA 4.459 4.459 4.785 -0.327 RESID 17 (Y): C 175.738 175.738 175.152 0.586 RESID 17 (Y): CA 57.345 57.345 56.764 0.581 RESID 17 (Y): CB 40.396 40.396 40.692 -0.296 RESID 17 (Y): H 8.920 8.920 8.776 0.144 RESID 18 (R): N 125.391 125.391 124.984 0.407 RESID 18 (R): HA 3.540 3.540 4.012 -0.472 RESID 18 (R): CA 56.973 56.973 56.483 0.490 RESID 18 (R): CB 27.470 27.470 28.159 -0.689 RESID 18 (R): H 8.862 8.862 9.413 -0.551 RESID 19 (G): N 103.803 103.803 103.598 0.205 RESID 19 (G): C 173.241 173.241 173.162 0.079 RESID 19 (G): CA 45.555 45.555 44.666 0.889 RESID 19 (G): H 8.421 8.421 8.340 0.081 RESID 20 (A): N 123.345 123.345 123.112 0.233 RESID 20 (A): HA 4.679 4.679 4.369 0.310 RESID 20 (A): C 175.925 175.925 174.796 1.129 RESID 20 (A): CA 50.596 50.596 50.549 0.047 RESID 20 (A): CB 21.842 21.842 20.901 0.941 RESID 20 (A): H 7.628 7.628 7.333 0.295 RESID 21 (F): N 120.481 120.481 119.069 1.412 RESID 21 (F): HA 4.683 4.683 5.161 -0.478 RESID 21 (F): C 176.534 176.534 175.293 1.241 RESID 21 (F): CA 59.640 59.640 54.309 5.331 RESID 21 (F): CB 39.526 39.526 38.294 1.232 RESID 21 (F): H 8.825 8.825 7.273 1.552 RESID 22 (C): N 123.407 123.407 123.324 0.083 RESID 22 (C): HA 4.933 4.933 4.775 0.158 RESID 22 (C): C 173.442 173.442 174.056 -0.614 RESID 22 (C): CA 57.948 57.948 56.733 1.215 RESID 22 (C): CB 31.796 31.796 31.650 0.146 RESID 22 (C): H 9.190 9.190 8.482 0.708 RESID 23 (E): N 122.584 122.584 123.554 -0.970 RESID 23 (E): HA 4.669 4.669 4.210 0.459 RESID 23 (E): C 175.777 175.777 174.761 1.016 RESID 23 (E): CA 57.336 57.336 57.694 -0.358 RESID 23 (E): CB 30.404 30.404 29.946 0.458 RESID 23 (E): H 8.859 8.859 8.764 0.095 RESID 24 (A): N 124.260 124.260 125.673 -1.413 RESID 24 (A): HA 4.774 4.774 5.381 -0.607 RESID 24 (A): C 175.597 175.597 175.370 0.227 RESID 24 (A): CA 50.732 50.732 50.646 0.086 RESID 24 (A): CB 23.122 23.122 23.932 -0.810 RESID 24 (A): H 9.028 9.028 9.159 -0.131 RESID 25 (K): N 117.881 117.881 120.106 -2.225 RESID 25 (K): HA 5.198 5.198 4.773 0.425 RESID 25 (K): C 177.312 177.312 175.935 1.377 RESID 25 (K): CA 54.473 54.473 53.882 0.591 RESID 25 (K): CB 36.623 36.623 35.520 1.103 RESID 25 (K): H 7.775 7.775 8.140 -0.365 RESID 26 (I): N 121.381 121.381 127.631 -6.250 RESID 26 (I): HA 3.931 3.931 3.955 -0.024 RESID 26 (I): C 175.564 175.564 175.218 0.346 RESID 26 (I): CA 63.218 63.218 63.182 0.036 RESID 26 (I): CB 37.161 37.161 36.789 0.372 RESID 26 (I): H 8.263 8.263 8.399 -0.136 RESID 27 (K): N 133.622 133.622 128.368 5.254 RESID 27 (K): HA 4.507 4.507 4.458 0.049 RESID 27 (K): C 175.345 175.345 176.521 -1.176 RESID 27 (K): CA 57.910 57.910 56.468 1.442 RESID 27 (K): CB 35.390 35.390 34.812 0.578 RESID 27 (K): H 9.789 9.789 9.015 0.774 RESID 28 (T): N 111.411 111.411 114.699 -3.288 RESID 28 (T): HA 4.619 4.619 4.632 -0.013 RESID 28 (T): C 172.160 172.160 172.333 -0.173 RESID 28 (T): CA 61.408 61.408 61.038 0.370 RESID 28 (T): CB 72.257 72.257 71.968 0.289 RESID 28 (T): H 7.752 7.752 7.789 -0.037 RESID 29 (V): N 124.542 124.542 120.592 3.950 RESID 29 (V): HA 4.519 4.519 5.026 -0.507 RESID 29 (V): C 175.001 175.001 174.910 0.091 RESID 29 (V): CA 61.426 61.426 61.347 0.079 RESID 29 (V): CB 35.360 35.360 36.393 -1.033 RESID 29 (V): H 8.951 8.951 8.462 0.489 RESID 30 (K): N 130.131 130.131 125.862 4.269 RESID 30 (K): HA 4.634 4.634 4.578 0.056 RESID 30 (K): C 175.253 175.253 175.455 -0.202 RESID 30 (K): CA 54.549 54.549 55.038 -0.489 RESID 30 (K): CB 32.410 32.410 33.850 -1.440 RESID 30 (K): H 8.570 8.570 8.492 0.078 RESID 31 (R): N 127.465 127.465 126.995 0.470 RESID 31 (R): HA 4.017 4.017 4.189 -0.172 RESID 31 (R): C 176.421 176.421 175.612 0.809 RESID 31 (R): CA 56.724 56.724 56.171 0.553 RESID 31 (R): CB 31.226 31.226 29.015 2.211 RESID 31 (R): H 8.595 8.595 8.630 -0.035 RESID 32 (L): N 131.059 131.059 127.130 3.929 RESID 32 (L): HA 4.359 4.359 4.541 -0.182 RESID 32 (L): C 173.077 173.077 175.332 -2.255 RESID 32 (L): CA 56.637 56.637 54.387 2.250 RESID 32 (L): CB 43.333 43.333 43.953 -0.619 RESID 32 (L): H 8.616 8.616 8.168 0.448 RESID 33 (V): N 127.121 127.121 122.785 4.336 RESID 33 (V): HA 4.791 4.791 4.515 0.276 RESID 33 (V): C 175.123 175.123 175.910 -0.787 RESID 33 (V): CA 60.656 60.656 59.690 0.966 RESID 33 (V): CB 34.205 34.205 32.629 1.576 RESID 33 (V): H 9.038 9.038 8.576 0.462 RESID 34 (K): N 125.690 125.690 128.989 -3.299 RESID 34 (K): HA 4.660 4.660 4.571 0.089 RESID 34 (K): C 175.669 175.669 175.608 0.061 RESID 34 (K): CA 55.187 55.187 55.380 -0.193 RESID 34 (K): CB 33.157 33.157 31.542 1.615 RESID 34 (K): H 8.960 8.960 8.716 0.244 RESID 35 (V): N 127.084 127.084 126.438 0.646 RESID 35 (V): HA 4.491 4.491 4.105 0.386 RESID 35 (V): C 174.080 174.080 174.877 -0.797 RESID 35 (V): CA 61.135 61.135 62.046 -0.911 RESID 35 (V): CB 33.020 33.020 32.473 0.547 RESID 35 (V): H 9.319 9.319 9.109 0.210 RESID 36 (K): N 129.421 129.421 128.207 1.214 RESID 36 (K): HA 5.168 5.168 4.831 0.337 RESID 36 (K): C 176.206 176.206 175.931 0.275 RESID 36 (K): CA 55.380 55.380 55.560 -0.180 RESID 36 (K): CB 34.432 34.432 34.394 0.038 RESID 36 (K): H 8.975 8.975 9.117 -0.142 RESID 37 (V): N 120.090 120.090 119.728 0.362 RESID 37 (V): HA 5.317 5.317 5.325 -0.008 RESID 37 (V): C 173.716 173.716 173.561 0.155 RESID 37 (V): CA 58.133 58.133 59.496 -1.363 RESID 37 (V): CB 35.047 35.047 36.229 -1.182 RESID 37 (V): H 9.242 9.242 9.007 0.235 RESID 38 (L): N 123.377 123.377 121.859 1.518 RESID 38 (L): HA 4.953 4.953 5.112 -0.159 RESID 38 (L): C 177.236 177.236 175.506 1.730 RESID 38 (L): CA 53.150 53.150 53.270 -0.120 RESID 38 (L): CB 43.907 43.907 45.822 -1.915 RESID 38 (L): H 8.949 8.949 8.843 0.106 RESID 39 (L): N 127.652 127.652 128.165 -0.513 RESID 39 (L): HA 4.376 4.376 4.207 0.169 RESID 39 (L): C 177.898 177.898 177.331 0.567 RESID 39 (L): CA 55.332 55.332 55.431 -0.099 RESID 39 (L): CB 40.695 40.695 40.771 -0.076 RESID 39 (L): H 9.341 9.341 8.426 0.915 RESID 40 (K): N 124.530 124.530 125.035 -0.505 RESID 40 (K): HA 4.022 4.022 4.045 -0.023 RESID 40 (K): C 179.076 179.076 178.286 0.790 RESID 40 (K): CA 58.786 58.786 58.289 0.497 RESID 40 (K): CB 32.793 32.793 32.359 0.434 RESID 40 (K): H 8.173 8.173 8.610 -0.437 RESID 41 (Q): N 116.335 116.335 118.745 -2.410 RESID 41 (Q): HA 4.078 4.078 4.247 -0.169 RESID 41 (Q): C 177.007 177.007 177.465 -0.458 RESID 41 (Q): CA 58.678 58.678 57.731 0.947 RESID 41 (Q): CB 28.351 28.351 28.825 -0.474 RESID 41 (Q): H 9.138 9.138 8.027 1.111 RESID 42 (D): N 113.539 113.539 117.637 -4.098 RESID 42 (D): HA 4.683 4.683 4.542 0.141 RESID 42 (D): C 175.950 175.950 175.946 0.004 RESID 42 (D): CA 53.303 53.303 53.839 -0.536 RESID 42 (D): CB 41.909 41.909 40.760 1.149 RESID 42 (D): H 7.208 7.208 8.165 -0.957 RESID 43 (N): N 115.502 115.502 114.491 1.011 RESID 43 (N): HA 4.483 4.483 4.482 0.001 RESID 43 (N): C 174.656 174.656 174.455 0.201 RESID 43 (N): CA 54.722 54.722 54.279 0.443 RESID 43 (N): CB 38.143 38.143 36.433 1.710 RESID 43 (N): H 8.179 8.179 8.239 -0.060 RESID 44 (T): N 109.395 109.395 107.582 1.813 RESID 44 (T): HA 4.530 4.530 4.422 0.108 RESID 44 (T): C 173.736 173.736 173.932 -0.196 RESID 44 (T): CA 61.091 61.091 60.365 0.726 RESID 44 (T): CB 71.334 71.334 71.288 0.046 RESID 44 (T): H 7.697 7.697 7.129 0.568 RESID 45 (T): N 114.476 114.476 113.839 0.637 RESID 45 (T): HA 5.573 5.573 5.025 0.548 RESID 45 (T): C 175.019 175.019 173.149 1.870 RESID 45 (T): CA 60.827 60.827 61.475 -0.648 RESID 45 (T): CB 71.075 71.075 71.971 -0.896 RESID 45 (T): H 8.395 8.395 8.142 0.253 RESID 46 (Q): N 122.621 122.621 122.333 0.288 RESID 46 (Q): HA 4.631 4.631 4.533 0.098 RESID 46 (Q): C 172.975 172.975 173.716 -0.741 RESID 46 (Q): CA 54.370 54.370 56.371 -2.001 RESID 46 (Q): CB 32.553 32.553 32.388 0.165 RESID 46 (Q): H 8.816 8.816 8.983 -0.167 RESID 47 (L): N 125.035 125.035 127.057 -2.022 RESID 47 (L): HA 5.190 5.190 5.033 0.157 RESID 47 (L): C 176.525 176.525 175.291 1.234 RESID 47 (L): CA 53.818 53.818 53.843 -0.025 RESID 47 (L): CB 43.173 43.173 43.067 0.106 RESID 47 (L): H 8.578 8.578 8.605 -0.027 RESID 48 (V): N 120.214 120.214 123.182 -2.968 RESID 48 (V): HA 4.839 4.839 4.555 0.284 RESID 48 (V): C 174.721 174.721 174.504 0.217 RESID 48 (V): CA 58.835 58.835 59.709 -0.874 RESID 48 (V): CB 35.456 35.456 36.584 -1.129 RESID 48 (V): H 9.217 9.217 8.331 0.886 RESID 49 (Q): N 118.650 118.650 118.050 0.600 RESID 49 (Q): HA 5.185 5.185 4.450 0.735 RESID 49 (Q): C 177.905 177.905 176.724 1.181 RESID 49 (Q): CA 54.900 54.900 56.336 -1.436 RESID 49 (Q): CB 30.656 30.656 29.587 1.069 RESID 49 (Q): H 8.352 8.352 8.427 -0.075 RESID 50 (D): N 119.627 119.627 119.413 0.214 RESID 50 (D): HA 3.992 3.992 4.392 -0.400 RESID 50 (D): C 176.538 176.538 176.887 -0.349 RESID 50 (D): CA 57.977 57.977 57.478 0.499 RESID 50 (D): CB 40.901 40.901 40.777 0.124 RESID 50 (D): H 8.740 8.740 8.429 0.311 RESID 51 (D): N 116.688 116.688 117.475 -0.787 RESID 51 (D): HA 4.560 4.560 4.434 0.126 RESID 51 (D): C 177.172 177.172 177.598 -0.426 RESID 51 (D): CA 55.237 55.237 56.529 -1.292 RESID 51 (D): CB 39.358 39.358 41.237 -1.879 RESID 51 (D): H 8.275 8.275 8.414 -0.139 RESID 52 (Q): N 117.840 117.840 117.168 0.672 RESID 52 (Q): HA 4.450 4.450 4.300 0.150 RESID 52 (Q): C 174.622 174.622 176.559 -1.937 RESID 52 (Q): CA 55.221 55.221 57.344 -2.123 RESID 52 (Q): CB 29.899 29.899 29.735 0.164 RESID 52 (Q): H 8.115 8.115 8.103 0.012 RESID 53 (V): N 118.882 118.882 118.726 0.156 RESID 53 (V): HA 4.597 4.597 4.576 0.021 RESID 53 (V): C 174.935 174.935 175.341 -0.406 RESID 53 (V): CA 61.655 61.655 61.413 0.241 RESID 53 (V): CB 33.940 33.940 33.847 0.093 RESID 53 (V): H 7.610 7.610 7.386 0.224 RESID 54 (K): N 128.246 128.246 123.998 4.248 RESID 54 (K): HA 4.731 4.731 4.709 0.022 RESID 54 (K): C 175.345 175.345 175.704 -0.359 RESID 54 (K): CA 55.359 55.359 54.426 0.933 RESID 54 (K): CB 33.828 33.828 35.420 -1.592 RESID 54 (K): H 9.315 9.315 9.028 0.287 RESID 55 (G): N 116.407 116.407 108.683 7.724 RESID 55 (G): C 178.270 178.270 172.007 6.263 RESID 55 (G): CA 43.534 43.534 44.338 -0.804 RESID 55 (G): H 8.407 8.407 8.384 0.023 RESID 56 (P): HA 4.273 4.273 4.539 -0.266 RESID 56 (P): C 175.591 175.591 176.262 -0.671 RESID 56 (P): CA 62.441 62.441 62.307 0.134 RESID 56 (P): CB 32.222 32.222 32.292 -0.070 RESID 57 (L): N 119.970 119.970 123.588 -3.618 RESID 57 (L): HA 4.270 4.270 4.554 -0.284 RESID 57 (L): C 175.091 175.091 176.050 -0.959 RESID 57 (L): CA 52.372 52.372 53.944 -1.572 RESID 57 (L): CB 39.873 39.873 40.360 -0.487 RESID 57 (L): H 8.168 8.168 8.336 -0.168 RESID 58 (R): N 123.115 123.115 121.902 1.213 RESID 58 (R): HA 4.490 4.490 4.595 -0.105 RESID 58 (R): C 174.954 174.954 175.020 -0.066 RESID 58 (R): CA 54.351 54.351 54.502 -0.151 RESID 58 (R): CB 33.535 33.535 34.004 -0.469 RESID 58 (R): H 7.273 7.273 7.632 -0.359 RESID 59 (V): N 125.715 125.715 123.801 1.914 RESID 59 (V): HA 3.262 3.262 3.646 -0.384 RESID 59 (V): C 177.394 177.394 176.913 0.481 RESID 59 (V): CA 66.212 66.212 64.865 1.347 RESID 59 (V): CB 30.977 30.977 31.648 -0.670 RESID 59 (V): H 9.002 9.002 8.608 0.394 RESID 60 (G): N 116.635 116.635 115.947 0.688 RESID 60 (G): C 173.529 173.529 173.674 -0.145 RESID 60 (G): CA 44.744 44.744 44.647 0.097 RESID 60 (G): H 9.127 9.127 8.299 0.828 RESID 61 (A): N 122.930 122.930 122.811 0.119 RESID 61 (A): HA 4.298 4.298 4.610 -0.312 RESID 61 (A): C 176.220 176.220 175.998 0.222 RESID 61 (A): CA 52.556 52.556 50.683 1.873 RESID 61 (A): CB 20.509 20.509 21.015 -0.506 RESID 61 (A): H 7.979 7.979 8.068 -0.089 RESID 62 (I): N 120.945 120.945 121.008 -0.063 RESID 62 (I): HA 4.779 4.779 4.946 -0.167 RESID 62 (I): C 176.655 176.655 176.188 0.467 RESID 62 (I): CA 60.922 60.922 60.824 0.098 RESID 62 (I): CB 37.380 37.380 38.048 -0.668 RESID 62 (I): H 8.031 8.031 8.397 -0.366 RESID 63 (V): N 121.115 121.115 122.901 -1.786 RESID 63 (V): HA 4.956 4.956 4.593 0.363 RESID 63 (V): C 174.534 174.534 174.302 0.232 RESID 63 (V): CA 58.974 58.974 58.990 -0.017 RESID 63 (V): CB 35.771 35.771 34.410 1.361 RESID 63 (V): H 9.167 9.167 8.945 0.222 RESID 64 (E): N 117.558 117.558 119.802 -2.244 RESID 64 (E): HA 5.289 5.289 5.451 -0.162 RESID 64 (E): C 176.187 176.187 175.632 0.555 RESID 64 (E): CA 54.543 54.543 54.825 -0.282 RESID 64 (E): CB 33.620 33.620 32.828 0.792 RESID 64 (E): H 8.377 8.377 8.840 -0.463 RESID 65 (T): N 115.975 115.975 118.851 -2.876 RESID 65 (T): HA 5.450 5.450 4.834 0.616 RESID 65 (T): C 173.105 173.105 174.393 -1.288 RESID 65 (T): CA 59.430 59.430 60.158 -0.728 RESID 65 (T): CB 71.112 71.112 70.775 0.337 RESID 65 (T): H 9.359 9.359 8.829 0.530 RESID 66 (R): N 127.021 127.021 127.532 -0.511 RESID 66 (R): HA 4.152 4.152 3.525 0.627 RESID 66 (R): C 177.079 177.079 176.054 1.025 RESID 66 (R): CA 56.124 56.124 57.385 -1.261 RESID 66 (R): CB 30.922 30.922 30.521 0.401 RESID 66 (R): H 8.548 8.548 8.534 0.014 RESID 67 (T): N 117.840 117.840 116.758 1.082 RESID 67 (T): HA 4.632 4.632 4.661 -0.029 RESID 67 (T): C 177.214 177.214 175.682 1.532 RESID 67 (T): CA 60.808 60.808 59.551 1.257 RESID 67 (T): CB 70.595 70.595 70.472 0.123 RESID 67 (T): H 8.534 8.534 8.604 -0.070 RESID 68 (S): HA 3.956 3.956 4.272 -0.316 RESID 68 (S): C 175.134 175.134 175.412 -0.278 RESID 68 (S): CA 61.543 61.543 60.677 0.866 RESID 68 (S): CB 62.934 62.934 63.002 -0.068 RESID 69 (D): N 118.728 118.728 120.986 -2.258 RESID 69 (D): HA 4.650 4.650 4.528 0.122 RESID 69 (D): C 177.078 177.078 177.075 0.003 RESID 69 (D): CA 53.419 53.419 54.907 -1.488 RESID 69 (D): CB 40.220 40.220 41.299 -1.079 RESID 69 (D): H 7.901 7.901 7.763 0.138 RESID 70 (G): N 108.573 108.573 105.505 3.068 RESID 70 (G): C 174.047 174.047 173.887 0.160 RESID 70 (G): CA 45.067 45.067 45.339 -0.272 RESID 70 (G): H 8.142 8.142 7.636 0.506 RESID 71 (S): N 117.024 117.024 115.152 1.872 RESID 71 (S): HA 4.469 4.469 4.656 -0.187 RESID 71 (S): C 173.326 173.326 173.046 0.280 RESID 71 (S): CA 57.966 57.966 56.849 1.117 RESID 71 (S): CB 64.150 64.150 65.301 -1.151 RESID 71 (S): H 7.995 7.995 7.807 0.188 RESID 72 (F): N 120.403 120.403 116.804 3.599 RESID 72 (F): HA 5.276 5.276 5.448 -0.172 RESID 72 (F): C 176.392 176.392 176.111 0.281 RESID 72 (F): CA 57.829 57.829 56.812 1.017 RESID 72 (F): CB 41.489 41.489 42.797 -1.308 RESID 72 (F): H 8.827 8.827 8.548 0.279 RESID 73 (Q): N 119.800 119.800 119.751 0.049 RESID 73 (Q): HA 4.887 4.887 4.733 0.154 RESID 73 (Q): C 174.916 174.916 174.970 -0.054 RESID 73 (Q): CA 53.657 53.657 54.567 -0.910 RESID 73 (Q): CB 32.657 32.657 33.495 -0.838 RESID 73 (Q): H 9.081 9.081 8.884 0.197 RESID 74 (E): N 122.621 122.621 124.535 -1.914 RESID 74 (E): HA 4.773 4.773 4.571 0.202 RESID 74 (E): C 176.401 176.401 175.453 0.948 RESID 74 (E): CA 57.412 57.412 57.059 0.353 RESID 74 (E): CB 31.253 31.253 29.931 1.322 RESID 74 (E): H 8.825 8.825 8.823 0.002 RESID 75 (A): N 127.763 127.763 127.992 -0.229 RESID 75 (A): HA 5.175 5.175 4.798 0.377 RESID 75 (A): C 174.160 174.160 174.991 -0.831 RESID 75 (A): CA 50.978 50.978 50.161 0.817 RESID 75 (A): CB 24.503 24.503 23.103 1.400 RESID 75 (A): H 9.324 9.324 9.354 -0.030 RESID 76 (I): N 118.335 118.335 117.514 0.821 RESID 76 (I): HA 5.222 5.222 5.242 -0.020 RESID 76 (I): C 177.150 177.150 176.060 1.090 RESID 76 (I): CA 59.117 59.117 57.634 1.483 RESID 76 (I): CB 41.890 41.890 40.362 1.528 RESID 76 (I): H 8.649 8.649 7.981 0.668 RESID 77 (I): N 124.619 124.619 125.245 -0.626 RESID 77 (I): HA 4.098 4.098 4.371 -0.273 RESID 77 (I): C 176.739 176.739 176.930 -0.191 RESID 77 (I): CA 63.987 63.987 62.490 1.497 RESID 77 (I): CB 37.024 37.024 37.950 -0.927 RESID 77 (I): H 8.349 8.349 8.994 -0.645 RESID 78 (S): N 126.780 126.780 124.054 2.726 RESID 78 (S): HA 4.699 4.699 4.571 0.128 RESID 78 (S): C 174.118 174.118 173.706 0.412 RESID 78 (S): CA 58.907 58.907 59.213 -0.306 RESID 78 (S): CB 64.727 64.727 64.940 -0.213 RESID 78 (S): H 9.710 9.710 9.101 0.609 RESID 79 (K): N 121.177 121.177 121.292 -0.115 RESID 79 (K): HA 4.382 4.382 4.452 -0.070 RESID 79 (K): C 173.010 173.010 173.971 -0.961 RESID 79 (K): CA 56.673 56.673 56.833 -0.160 RESID 79 (K): CB 36.865 36.865 35.699 1.166 RESID 79 (K): H 7.868 7.868 7.496 0.372 RESID 80 (L): N 125.102 125.102 125.485 -0.383 RESID 80 (L): HA 5.026 5.026 5.033 -0.007 RESID 80 (L): C 175.819 175.819 176.800 -0.981 RESID 80 (L): CA 54.106 54.106 53.883 0.223 RESID 80 (L): CB 45.553 45.553 43.342 2.211 RESID 80 (L): H 8.692 8.692 8.606 0.086 RESID 81 (T): N 118.106 118.106 116.300 1.806 RESID 81 (T): HA 4.546 4.546 4.652 -0.106 RESID 81 (T): C 173.018 173.018 173.648 -0.630 RESID 81 (T): CA 61.754 61.754 60.395 1.359 RESID 81 (T): CB 71.851 71.851 71.418 0.433 RESID 81 (T): H 8.750 8.750 9.017 -0.267 RESID 82 (D): N 126.599 126.599 123.678 2.921 RESID 82 (D): HA 4.840 4.840 4.616 0.224 RESID 82 (D): CA 54.829 54.829 54.435 0.394 RESID 82 (D): CB 39.634 39.634 42.970 -3.336 RESID 82 (D): H 9.339 9.339 8.550 0.789 RESID 83 (A): N 136.152 136.152 126.107 10.045 RESID 83 (A): HA 4.680 4.680 4.427 0.253 RESID 83 (A): C 176.560 176.560 176.155 0.405 RESID 83 (A): CA 50.776 50.776 51.967 -1.191 RESID 83 (A): CB 18.906 18.906 20.382 -1.476 RESID 83 (A): H 9.113 9.113 8.907 0.206 RESID 84 (S): N 116.369 116.369 113.109 3.260 RESID 84 (S): HA 4.475 4.475 4.359 0.116 RESID 84 (S): C 173.808 173.808 172.091 1.717 RESID 84 (S): CA 59.766 59.766 59.356 0.410 RESID 84 (S): CB 63.351 63.351 63.343 0.008 RESID 84 (S): H 8.317 8.317 7.919 0.398 RESID 85 (W): N 119.723 119.723 120.705 -0.982 RESID 85 (W): HA 4.799 4.799 4.406 0.393 RESID 85 (W): C 175.608 175.608 174.573 1.035 RESID 85 (W): CA 56.558 56.558 56.633 -0.075 RESID 85 (W): CB 31.865 31.865 31.989 -0.124 RESID 85 (W): H 8.077 8.077 7.582 0.495 RESID 86 (Y): N 124.309 124.309 122.392 1.917 RESID 86 (Y): HA 4.992 4.992 5.615 -0.623 RESID 86 (Y): CA 57.639 57.639 55.329 2.310 RESID 86 (Y): CB 40.742 40.742 39.729 1.013 RESID 86 (Y): H 9.610 9.610 7.551 2.059 RESID 87 (T): N 122.657 122.657 118.963 3.694 RESID 87 (T): HA 5.310 5.310 5.112 0.198 RESID 87 (T): C 174.290 174.290 174.435 -0.145 RESID 87 (T): CA 62.660 62.660 61.477 1.183 RESID 87 (T): CB 68.822 68.822 68.888 -0.066 RESID 87 (T): H 9.325 9.325 9.065 0.260 RESID 88 (V): N 123.613 123.613 122.202 1.411 RESID 88 (V): HA 5.083 5.083 5.156 -0.073 RESID 88 (V): C 172.726 172.726 174.249 -1.523 RESID 88 (V): CA 58.071 58.071 58.889 -0.818 RESID 88 (V): CB 33.404 33.404 34.533 -1.129 RESID 88 (V): H 9.442 9.442 8.766 0.676 RESID 89 (V): N 119.286 119.286 118.009 1.277 RESID 89 (V): HA 4.918 4.918 4.828 0.090 RESID 89 (V): C 176.176 176.176 176.506 -0.330 RESID 89 (V): CA 59.360 59.360 60.454 -1.094 RESID 89 (V): CB 34.782 34.782 33.387 1.395 RESID 89 (V): H 8.435 8.435 7.888 0.547 RESID 90 (F): N 127.934 127.934 124.875 3.059 RESID 90 (F): HA 4.747 4.747 4.855 -0.108 RESID 90 (F): C 177.731 177.731 177.591 0.140 RESID 90 (F): CA 58.065 58.065 56.932 1.133 RESID 90 (F): CB 40.317 40.317 39.084 1.234 RESID 90 (F): H 8.735 8.735 8.549 0.186 RESID 91 (D): N 121.603 121.603 119.034 2.569 RESID 91 (D): HA 4.357 4.357 4.493 -0.136 RESID 91 (D): CA 57.471 57.471 56.674 0.797 RESID 91 (D): CB 40.659 40.659 40.702 -0.043 RESID 91 (D): H 9.276 9.276 8.919 0.357 RESID 92 (D): N 116.273 116.273 118.375 -2.102 RESID 92 (D): HA 4.574 4.574 4.686 -0.112 RESID 92 (D): C 177.618 177.618 176.979 0.639 RESID 92 (D): CA 53.476 53.476 54.678 -1.202 RESID 92 (D): CB 40.128 40.128 40.969 -0.841 RESID 92 (D): H 8.018 8.018 8.233 -0.215 RESID 93 (G): N 109.042 109.042 107.236 1.806 RESID 93 (G): C 174.406 174.406 173.455 0.951 RESID 93 (G): CA 45.053 45.053 44.651 0.403 RESID 93 (G): H 8.347 8.347 7.511 0.836 RESID 94 (D): N 123.182 123.182 120.228 2.954 RESID 94 (D): HA 4.702 4.702 4.672 0.030 RESID 94 (D): C 174.620 174.620 174.560 0.060 RESID 94 (D): CA 54.745 54.745 53.503 1.242 RESID 94 (D): CB 41.303 41.303 41.882 -0.579 RESID 94 (D): H 8.274 8.274 8.074 0.200 RESID 95 (E): N 118.149 118.149 122.766 -4.617 RESID 95 (E): HA 5.786 5.786 5.051 0.735 RESID 95 (E): C 177.640 177.640 175.726 1.914 RESID 95 (E): CA 54.231 54.231 55.281 -1.050 RESID 95 (E): CB 33.865 33.865 31.488 2.377 RESID 95 (E): H 8.387 8.387 8.523 -0.136 RESID 96 (R): N 119.834 119.834 126.180 -6.346 RESID 96 (R): HA 4.865 4.865 4.737 0.128 RESID 96 (R): C 174.721 174.721 174.437 0.284 RESID 96 (R): CA 54.026 54.026 54.454 -0.428 RESID 96 (R): CB 35.178 35.178 34.195 0.983 RESID 96 (R): H 8.519 8.519 8.816 -0.297 RESID 97 (T): N 120.385 120.385 118.335 2.050 RESID 97 (T): HA 5.441 5.441 5.325 0.116 RESID 97 (T): C 174.023 174.023 174.496 -0.473 RESID 97 (T): CA 62.804 62.804 60.989 1.815 RESID 97 (T): CB 69.487 69.487 69.135 0.352 RESID 97 (T): H 9.008 9.008 8.363 0.645 RESID 98 (L): N 128.226 128.226 120.875 7.351 RESID 98 (L): HA 5.190 5.190 4.995 0.195 RESID 98 (L): C 175.844 175.844 174.461 1.383 RESID 98 (L): CA 53.907 53.907 53.541 0.367 RESID 98 (L): CB 47.907 47.907 45.716 2.191 RESID 98 (L): H 9.703 9.703 8.700 1.003 RESID 99 (R): N 118.418 118.418 117.524 0.894 RESID 99 (R): HA 4.618 4.618 4.413 0.205 RESID 99 (R): C 178.108 178.108 177.282 0.826 RESID 99 (R): CA 53.416 53.416 54.820 -1.404 RESID 99 (R): CB 31.262 31.262 30.839 0.423 RESID 99 (R): H 8.681 8.681 8.295 0.386 RESID 100 (R): N 120.566 120.566 119.243 1.323 RESID 100 (R): HA 3.835 3.835 4.101 -0.266 RESID 100 (R): C 177.729 177.729 178.347 -0.618 RESID 100 (R): CA 57.899 57.899 59.248 -1.349 RESID 100 (R): CB 30.214 30.214 28.458 1.756 RESID 100 (R): H 9.952 9.952 8.826 1.126 RESID 101 (T): N 102.896 102.896 115.002 -12.106 RESID 101 (T): HA 4.283 4.283 4.068 0.215 RESID 101 (T): C 176.169 176.169 175.280 0.889 RESID 101 (T): CA 62.961 62.961 66.208 -3.247 RESID 101 (T): CB 68.563 68.563 68.143 0.420 RESID 101 (T): H 7.420 7.420 8.110 -0.690 RESID 102 (S): N 116.855 116.855 114.715 2.140 RESID 102 (S): HA 4.762 4.762 4.963 -0.201 RESID 102 (S): C 171.856 171.856 172.378 -0.522 RESID 102 (S): CA 59.275 59.275 57.850 1.425 RESID 102 (S): CB 64.945 64.945 63.109 1.836 RESID 102 (S): H 7.882 7.882 7.915 -0.033 RESID 103 (L): N 119.286 119.286 119.939 -0.653 RESID 103 (L): HA 5.201 5.201 5.094 0.107 RESID 103 (L): C 175.980 175.980 175.955 0.025 RESID 103 (L): CA 53.449 53.449 54.333 -0.883 RESID 103 (L): CB 44.727 44.727 46.438 -1.711 RESID 103 (L): H 7.947 7.947 7.808 0.139 RESID 104 (C): N 118.960 118.960 118.344 0.616 RESID 104 (C): HA 4.819 4.819 4.749 0.070 RESID 104 (C): C 174.284 174.284 174.183 0.101 RESID 104 (C): CA 57.106 57.106 57.253 -0.147 RESID 104 (C): CB 29.803 29.803 26.668 3.135 RESID 104 (C): H 8.863 8.863 8.649 0.214 RESID 105 (L): N 125.715 125.715 121.192 4.523 RESID 105 (L): HA 4.404 4.404 4.324 0.080 RESID 105 (L): CA 55.000 55.000 55.343 -0.343 RESID 105 (L): CB 41.900 41.900 43.253 -1.353 RESID 105 (L): H 8.968 8.968 7.745 1.223 RESID 106 (K): HA 4.301 4.301 3.884 0.417 RESID 106 (K): C 177.339 177.339 176.587 0.752 RESID 106 (K): CA 57.712 57.712 58.165 -0.453 RESID 106 (K): CB 32.441 32.441 31.939 0.502 RESID 107 (G): N 111.957 111.957 107.533 4.424 RESID 107 (G): C 174.140 174.140 173.411 0.729 RESID 107 (G): CA 45.157 45.157 44.868 0.289 RESID 107 (G): H 8.643 8.643 8.363 0.280 RESID 108 (E): N 120.090 120.090 117.974 2.116 RESID 108 (E): HA 4.318 4.318 3.826 0.492 RESID 108 (E): C 176.354 176.354 175.411 0.943 RESID 108 (E): CA 56.101 56.101 57.668 -1.567 RESID 108 (E): CB 30.579 30.579 29.781 0.798 RESID 108 (E): H 8.158 8.158 7.801 0.357 RESID 109 (R): N 122.003 122.003 117.783 4.220 RESID 109 (R): C 175.731 175.731 176.624 -0.893 RESID 109 (R): CA 55.916 55.916 56.935 -1.019 RESID 109 (R): CB 30.635 30.635 31.036 -0.401 RESID 109 (R): H 8.510 8.510 8.535 -0.025 RESID 111 (F): HA 4.571 4.571 4.442 0.129 RESID 111 (F): C 175.276 175.276 175.240 0.036 RESID 111 (F): CA 57.593 57.593 58.376 -0.783 RESID 111 (F): CB 39.744 39.744 39.261 0.482 RESID 112 (A): N 125.996 125.996 124.607 1.389 RESID 112 (A): HA 4.303 4.303 4.377 -0.074 RESID 112 (A): C 177.575 177.575 176.636 0.939 RESID 112 (A): CA 52.392 52.392 52.346 0.046 RESID 112 (A): CB 19.520 19.520 19.527 -0.007 RESID 112 (A): H 8.391 8.391 8.400 -0.009 RESID 113 (E): N 120.399 120.399 119.419 0.980 RESID 113 (E): HA 4.266 4.266 4.515 -0.249 RESID 113 (E): C 176.686 176.686 176.306 0.380 RESID 113 (E): CA 56.857 56.857 56.790 0.067 RESID 113 (E): CB 30.130 30.130 28.505 1.625 RESID 113 (E): H 8.468 8.468 8.644 -0.176 RESID 114 (S): HA 4.353 4.353 4.467 -0.114 RESID 114 (S): C 174.525 174.525 174.285 0.240 RESID 114 (S): CA 58.492 58.492 58.456 0.035 RESID 114 (S): CB 63.942 63.942 63.866 0.076 RESID 115 (E): N 122.896 122.896 122.333 0.563 RESID 115 (E): HA 4.373 4.373 4.469 -0.096 RESID 115 (E): C 176.533 176.533 175.406 1.127 RESID 115 (E): CA 56.720 56.720 55.714 1.006 RESID 115 (E): CB 30.489 30.489 30.352 0.137 RESID 115 (E): H 8.501 8.501 7.982 0.519 RESID 116 (T): N 115.874 115.874 114.038 1.836 RESID 116 (T): HA 4.345 4.345 4.180 0.165 RESID 116 (T): C 174.303 174.303 173.591 0.712 RESID 116 (T): CA 61.908 61.908 62.667 -0.759 RESID 116 (T): CB 69.782 69.782 68.951 0.831 RESID 116 (T): H 8.304 8.304 8.495 -0.191 RESID 117 (L): N 125.712 125.712 123.227 2.485 RESID 117 (L): HA 4.360 4.360 4.517 -0.157 RESID 117 (L): C 176.245 176.245 176.990 -0.745 RESID 117 (L): CA 54.957 54.957 55.897 -0.940 RESID 117 (L): CB 42.448 42.448 42.014 0.434 RESID 117 (L): H 8.453 8.453 8.253 0.200 N HA C CA CB H RESID 3 (E): 0.557 0.239 ----- -1.289 0.575 -0.386 RESID 4 (P): ----- 0.076 ----- -1.230 0.318 ----- RESID 5 (A): ----- -0.672 -2.746 2.837 -0.143 ----- RESID 6 (Y): -7.646 0.456 -0.707 -5.946 1.069 -1.715 RESID 7 (L): 7.366 -0.101 0.673 -2.709 -1.048 0.989 RESID 8 (T): -2.651 0.426 3.107 -2.071 1.841 -0.710 RESID 9 (V): -0.842 -0.171 -0.668 0.432 1.168 0.800 RESID 10 (G): -0.437 ----- 0.621 -0.239 ----- 0.266 RESID 11 (T): 1.972 0.558 1.408 3.879 -1.206 -0.092 RESID 12 (D): 7.152 0.117 -2.159 1.863 -0.915 0.270 RESID 13 (V): -2.895 0.368 0.701 -1.118 0.897 0.079 RESID 14 (S): 0.237 0.169 -0.080 0.763 -1.058 0.402 RESID 15 (A): 3.798 -0.087 0.107 -0.839 0.558 0.829 RESID 16 (K): -2.468 -0.297 0.570 0.266 -0.693 -0.042 RESID 17 (Y): 4.843 -0.327 0.586 0.581 -0.296 0.144 RESID 18 (R): 0.407 -0.472 ----- 0.490 -0.689 -0.551 RESID 19 (G): 0.205 ----- 0.079 0.889 ----- 0.081 RESID 20 (A): 0.233 0.310 1.129 0.047 0.941 0.295 RESID 21 (F): 1.412 -0.478 1.241 5.331 1.232 1.552 RESID 22 (C): 0.083 0.158 -0.614 1.215 0.146 0.708 RESID 23 (E): -0.970 0.459 1.016 -0.358 0.458 0.095 RESID 24 (A): -1.413 -0.607 0.227 0.086 -0.810 -0.131 RESID 25 (K): -2.225 0.425 1.377 0.591 1.103 -0.365 RESID 26 (I): -6.250 -0.024 0.346 0.036 0.372 -0.136 RESID 27 (K): 5.254 0.049 -1.176 1.442 0.578 0.774 RESID 28 (T): -3.288 -0.013 -0.173 0.370 0.289 -0.037 RESID 29 (V): 3.950 -0.507 0.091 0.079 -1.033 0.489 RESID 30 (K): 4.269 0.056 -0.202 -0.489 -1.440 0.078 RESID 31 (R): 0.470 -0.172 0.809 0.553 2.211 -0.035 RESID 32 (L): 3.929 -0.182 -2.255 2.250 -0.619 0.448 RESID 33 (V): 4.336 0.276 -0.787 0.966 1.576 0.462 RESID 34 (K): -3.299 0.089 0.061 -0.193 1.615 0.244 RESID 35 (V): 0.646 0.386 -0.797 -0.911 0.547 0.210 RESID 36 (K): 1.214 0.337 0.275 -0.180 0.038 -0.142 RESID 37 (V): 0.362 -0.008 0.155 -1.363 -1.182 0.235 RESID 38 (L): 1.518 -0.159 1.730 -0.120 -1.915 0.106 RESID 39 (L): -0.513 0.169 0.567 -0.099 -0.076 0.915 RESID 40 (K): -0.505 -0.023 0.790 0.497 0.434 -0.437 RESID 41 (Q): -2.410 -0.169 -0.458 0.947 -0.474 1.111 RESID 42 (D): -4.098 0.141 0.004 -0.536 1.149 -0.957 RESID 43 (N): 1.011 0.001 0.201 0.443 1.710 -0.060 RESID 44 (T): 1.813 0.108 -0.196 0.726 0.046 0.568 RESID 45 (T): 0.637 0.548 1.870 -0.648 -0.896 0.253 RESID 46 (Q): 0.288 0.098 -0.741 -2.001 0.165 -0.167 RESID 47 (L): -2.022 0.157 1.234 -0.025 0.106 -0.027 RESID 48 (V): -2.968 0.284 0.217 -0.874 -1.129 0.886 RESID 49 (Q): 0.600 0.735 1.181 -1.436 1.069 -0.075 RESID 50 (D): 0.214 -0.400 -0.349 0.499 0.124 0.311 RESID 51 (D): -0.787 0.126 -0.426 -1.292 -1.879 -0.139 RESID 52 (Q): 0.672 0.150 -1.937 -2.123 0.164 0.012 RESID 53 (V): 0.156 0.021 -0.406 0.241 0.093 0.224 RESID 54 (K): 4.248 0.022 -0.359 0.933 -1.592 0.287 RESID 55 (G): 7.724 ----- 6.263 -0.804 ----- 0.023 RESID 56 (P): ----- -0.266 -0.671 0.134 -0.070 ----- RESID 57 (L): -3.618 -0.284 -0.959 -1.572 -0.487 -0.168 RESID 58 (R): 1.213 -0.105 -0.066 -0.151 -0.469 -0.359 RESID 59 (V): 1.914 -0.384 0.481 1.347 -0.670 0.394 RESID 60 (G): 0.688 ----- -0.145 0.097 ----- 0.828 RESID 61 (A): 0.119 -0.312 0.222 1.873 -0.506 -0.089 RESID 62 (I): -0.063 -0.167 0.467 0.098 -0.668 -0.366 RESID 63 (V): -1.786 0.363 0.232 -0.017 1.361 0.222 RESID 64 (E): -2.244 -0.162 0.555 -0.282 0.792 -0.463 RESID 65 (T): -2.876 0.616 -1.288 -0.728 0.337 0.530 RESID 66 (R): -0.511 0.627 1.025 -1.261 0.401 0.014 RESID 67 (T): 1.082 -0.029 1.532 1.257 0.123 -0.070 RESID 68 (S): ----- -0.316 -0.278 0.866 -0.068 ----- RESID 69 (D): -2.258 0.122 0.003 -1.488 -1.079 0.138 RESID 70 (G): 3.068 ----- 0.160 -0.272 ----- 0.506 RESID 71 (S): 1.872 -0.187 0.280 1.117 -1.151 0.188 RESID 72 (F): 3.599 -0.172 0.281 1.017 -1.308 0.279 RESID 73 (Q): 0.049 0.154 -0.054 -0.910 -0.838 0.197 RESID 74 (E): -1.914 0.202 0.948 0.353 1.322 0.002 RESID 75 (A): -0.229 0.377 -0.831 0.817 1.400 -0.030 RESID 76 (I): 0.821 -0.020 1.090 1.483 1.528 0.668 RESID 77 (I): -0.626 -0.273 -0.191 1.497 -0.927 -0.645 RESID 78 (S): 2.726 0.128 0.412 -0.306 -0.213 0.609 RESID 79 (K): -0.115 -0.070 -0.961 -0.160 1.166 0.372 RESID 80 (L): -0.383 -0.007 -0.981 0.223 2.211 0.086 RESID 81 (T): 1.806 -0.106 -0.630 1.359 0.433 -0.267 RESID 82 (D): 2.921 0.224 ----- 0.394 -3.336 0.789 RESID 83 (A): 10.045 0.253 0.405 -1.191 -1.476 0.206 RESID 84 (S): 3.260 0.116 1.717 0.410 0.008 0.398 RESID 85 (W): -0.982 0.393 1.035 -0.075 -0.124 0.495 RESID 86 (Y): 1.917 -0.623 ----- 2.310 1.013 2.059 RESID 87 (T): 3.694 0.198 -0.145 1.183 -0.066 0.260 RESID 88 (V): 1.411 -0.073 -1.523 -0.818 -1.129 0.676 RESID 89 (V): 1.277 0.090 -0.330 -1.094 1.395 0.547 RESID 90 (F): 3.059 -0.108 0.140 1.133 1.234 0.186 RESID 91 (D): 2.569 -0.136 ----- 0.797 -0.043 0.357 RESID 92 (D): -2.102 -0.112 0.639 -1.202 -0.841 -0.215 RESID 93 (G): 1.806 ----- 0.951 0.403 ----- 0.836 RESID 94 (D): 2.954 0.030 0.060 1.242 -0.579 0.200 RESID 95 (E): -4.617 0.735 1.914 -1.050 2.377 -0.136 RESID 96 (R): -6.346 0.128 0.284 -0.428 0.983 -0.297 RESID 97 (T): 2.050 0.116 -0.473 1.815 0.352 0.645 RESID 98 (L): 7.351 0.195 1.383 0.367 2.191 1.003 RESID 99 (R): 0.894 0.205 0.826 -1.404 0.423 0.386 RESID 100 (R): 1.323 -0.266 -0.618 -1.349 1.756 1.126 RESID 101 (T): -12.106 0.215 0.889 -3.247 0.420 -0.690 RESID 102 (S): 2.140 -0.201 -0.522 1.425 1.836 -0.033 RESID 103 (L): -0.653 0.107 0.025 -0.883 -1.711 0.139 RESID 104 (C): 0.616 0.070 0.101 -0.147 3.135 0.214 RESID 105 (L): 4.523 0.080 ----- -0.343 -1.353 1.223 RESID 106 (K): ----- 0.417 0.752 -0.453 0.502 ----- RESID 107 (G): 4.424 ----- 0.729 0.289 ----- 0.280 RESID 108 (E): 2.116 0.492 0.943 -1.567 0.798 0.357 RESID 109 (R): 4.220 ----- -0.893 -1.019 -0.401 -0.025 RESID 111 (F): ----- 0.129 0.036 -0.783 0.482 ----- RESID 112 (A): 1.389 -0.074 0.939 0.046 -0.007 -0.009 RESID 113 (E): 0.980 -0.249 0.380 0.067 1.625 -0.176 RESID 114 (S): ----- -0.114 0.240 0.035 0.076 ----- RESID 115 (E): 0.563 -0.096 1.127 1.006 0.137 0.519 RESID 116 (T): 1.836 0.165 0.712 -0.759 0.831 -0.191 RESID 117 (L): 2.485 -0.157 -0.745 -0.940 0.434 0.200 DATA CS_STAT_INFO N RMS: 3.241 ppm Count: 108 Average Difference: -0.634 +/- 3.193 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 119 Average Difference: -0.072 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.104 ppm Count: 108 Average Difference: -0.210 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 115 Average Difference: -0.011 +/- 1.356 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 108 Average Difference: -0.158 +/- 1.097 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 108 Average Difference: -0.201 +/- 0.509 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 121.862 -3.024 RESID 2 (D): HA 4.584 4.584 4.558 0.026 RESID 2 (D): C 175.880 175.880 176.041 -0.161 RESID 2 (D): CA 54.177 54.177 54.401 -0.224 RESID 2 (D): CB 41.137 41.137 41.603 -0.466 RESID 2 (D): H 8.255 8.255 8.396 -0.141 RESID 3 (E): N 121.777 121.777 121.954 -0.177 RESID 3 (E): HA 4.569 4.569 4.544 0.025 RESID 3 (E): CA 54.319 54.319 54.725 -0.406 RESID 3 (E): CB 29.818 29.818 29.932 -0.114 RESID 3 (E): H 8.103 8.103 8.316 -0.213 RESID 4 (P): HA 4.370 4.370 4.268 0.102 RESID 4 (P): CA 63.576 63.576 65.276 -1.700 RESID 4 (P): CB 32.205 32.205 32.213 -0.008 RESID 5 (A): HA 4.038 4.038 4.656 -0.618 RESID 5 (A): C 175.544 175.544 178.513 -2.969 RESID 5 (A): CA 54.505 54.505 52.355 2.150 RESID 5 (A): CB 19.546 19.546 18.701 0.845 RESID 6 (Y): N 107.946 107.946 117.613 -9.667 RESID 6 (Y): HA 4.647 4.647 4.115 0.532 RESID 6 (Y): C 173.349 173.349 174.629 -1.280 RESID 6 (Y): CA 55.269 55.269 60.994 -5.725 RESID 6 (Y): CB 39.125 39.125 38.724 0.402 RESID 6 (Y): H 6.932 6.932 8.299 -1.367 RESID 7 (L): N 120.020 120.020 109.882 10.138 RESID 7 (L): HA 4.716 4.716 4.511 0.205 RESID 7 (L): C 176.112 176.112 175.540 0.572 RESID 7 (L): CA 52.914 52.914 55.096 -2.182 RESID 7 (L): CB 43.100 43.100 44.972 -1.872 RESID 7 (L): H 8.863 8.863 7.294 1.569 RESID 8 (T): N 106.336 106.336 110.751 -4.415 RESID 8 (T): HA 4.743 4.743 4.165 0.578 RESID 8 (T): C 177.172 177.172 174.092 3.080 RESID 8 (T): CA 59.716 59.716 61.673 -1.957 RESID 8 (T): CB 71.777 71.777 69.348 2.429 RESID 8 (T): H 7.412 7.412 7.920 -0.508 RESID 9 (V): N 122.980 122.980 122.062 0.918 RESID 9 (V): HA 3.320 3.320 3.535 -0.215 RESID 9 (V): C 176.630 176.630 176.185 0.445 RESID 9 (V): CA 65.482 65.482 64.827 0.655 RESID 9 (V): CB 32.041 32.041 31.866 0.174 RESID 9 (V): H 8.813 8.813 7.756 1.057 RESID 10 (G): N 115.127 115.127 115.262 -0.135 RESID 10 (G): C 174.375 174.375 174.028 0.347 RESID 10 (G): CA 44.561 44.561 44.885 -0.324 RESID 10 (G): H 9.113 9.113 8.689 0.424 RESID 11 (T): N 117.514 117.514 117.067 0.447 RESID 11 (T): HA 5.156 5.156 4.711 0.445 RESID 11 (T): C 173.966 173.966 172.318 1.648 RESID 11 (T): CA 64.658 64.658 59.921 4.737 RESID 11 (T): CB 69.413 69.413 70.566 -1.153 RESID 11 (T): H 7.572 7.572 7.545 0.027 RESID 12 (D): N 127.321 127.321 120.278 7.043 RESID 12 (D): HA 5.136 5.136 5.173 -0.037 RESID 12 (D): C 173.250 173.250 175.113 -1.863 RESID 12 (D): CA 54.939 54.939 53.484 1.455 RESID 12 (D): CB 41.760 41.760 43.114 -1.354 RESID 12 (D): H 8.610 8.610 8.376 0.234 RESID 13 (V): N 115.580 115.580 115.265 0.315 RESID 13 (V): HA 5.002 5.002 5.251 -0.249 RESID 13 (V): C 174.516 174.516 174.538 -0.022 RESID 13 (V): CA 58.807 58.807 58.932 -0.125 RESID 13 (V): CB 36.367 36.367 36.019 0.348 RESID 13 (V): H 8.766 8.766 8.984 -0.218 RESID 14 (S): N 115.027 115.027 115.099 -0.072 RESID 14 (S): HA 5.343 5.343 5.053 0.290 RESID 14 (S): C 173.422 173.422 173.999 -0.577 RESID 14 (S): CA 57.514 57.514 57.759 -0.245 RESID 14 (S): CB 64.921 64.921 64.268 0.653 RESID 14 (S): H 8.811 8.811 8.456 0.355 RESID 15 (A): N 125.480 125.480 126.769 -1.289 RESID 15 (A): HA 5.149 5.149 5.165 -0.016 RESID 15 (A): C 175.845 175.845 176.287 -0.442 RESID 15 (A): CA 50.674 50.674 50.349 0.325 RESID 15 (A): CB 23.037 23.037 22.115 0.922 RESID 15 (A): H 9.245 9.245 9.210 0.035 RESID 16 (K): N 123.289 123.289 128.974 -5.685 RESID 16 (K): HA 4.058 4.058 4.356 -0.298 RESID 16 (K): C 175.747 175.747 175.211 0.536 RESID 16 (K): CA 56.763 56.763 55.670 1.093 RESID 16 (K): CB 32.022 32.022 31.977 0.045 RESID 16 (K): H 8.784 8.784 8.533 0.251 RESID 17 (Y): N 127.536 127.536 123.382 4.154 RESID 17 (Y): HA 4.459 4.459 4.720 -0.261 RESID 17 (Y): C 175.738 175.738 174.914 0.824 RESID 17 (Y): CA 57.345 57.345 55.698 1.647 RESID 17 (Y): CB 40.396 40.396 40.780 -0.384 RESID 17 (Y): H 8.920 8.920 8.653 0.267 RESID 18 (R): N 125.391 125.391 126.466 -1.075 RESID 18 (R): HA 3.540 3.540 3.954 -0.414 RESID 18 (R): CA 56.973 56.973 56.378 0.595 RESID 18 (R): CB 27.470 27.470 28.165 -0.695 RESID 18 (R): H 8.862 8.862 9.375 -0.513 RESID 19 (G): N 103.803 103.803 103.090 0.713 RESID 19 (G): C 173.241 173.241 173.553 -0.312 RESID 19 (G): CA 45.555 45.555 44.826 0.729 RESID 19 (G): H 8.421 8.421 8.481 -0.060 RESID 20 (A): N 123.345 123.345 121.075 2.270 RESID 20 (A): HA 4.679 4.679 4.441 0.238 RESID 20 (A): C 175.925 175.925 174.400 1.525 RESID 20 (A): CA 50.596 50.596 50.495 0.101 RESID 20 (A): CB 21.842 21.842 20.869 0.973 RESID 20 (A): H 7.628 7.628 7.119 0.509 RESID 21 (F): N 120.481 120.481 119.707 0.774 RESID 21 (F): HA 4.683 4.683 4.951 -0.268 RESID 21 (F): C 176.534 176.534 175.545 0.989 RESID 21 (F): CA 59.640 59.640 57.906 1.734 RESID 21 (F): CB 39.526 39.526 40.711 -1.185 RESID 21 (F): H 8.825 8.825 8.480 0.345 RESID 22 (C): N 123.407 123.407 124.928 -1.521 RESID 22 (C): HA 4.933 4.933 4.938 -0.005 RESID 22 (C): C 173.442 173.442 173.939 -0.497 RESID 22 (C): CA 57.948 57.948 57.144 0.804 RESID 22 (C): CB 31.796 31.796 32.027 -0.231 RESID 22 (C): H 9.190 9.190 8.703 0.487 RESID 23 (E): N 122.584 122.584 123.260 -0.676 RESID 23 (E): HA 4.669 4.669 4.300 0.369 RESID 23 (E): C 175.777 175.777 174.819 0.958 RESID 23 (E): CA 57.336 57.336 57.659 -0.323 RESID 23 (E): CB 30.404 30.404 30.061 0.343 RESID 23 (E): H 8.859 8.859 8.908 -0.049 RESID 24 (A): N 124.260 124.260 124.491 -0.231 RESID 24 (A): HA 4.774 4.774 5.297 -0.523 RESID 24 (A): C 175.597 175.597 175.115 0.482 RESID 24 (A): CA 50.732 50.732 51.056 -0.324 RESID 24 (A): CB 23.122 23.122 23.690 -0.568 RESID 24 (A): H 9.028 9.028 9.165 -0.137 RESID 25 (K): N 117.881 117.881 121.105 -3.224 RESID 25 (K): HA 5.198 5.198 4.800 0.398 RESID 25 (K): C 177.312 177.312 176.017 1.295 RESID 25 (K): CA 54.473 54.473 53.674 0.799 RESID 25 (K): CB 36.623 36.623 35.466 1.157 RESID 25 (K): H 7.775 7.775 8.180 -0.405 RESID 26 (I): N 121.381 121.381 127.058 -5.677 RESID 26 (I): HA 3.931 3.931 3.958 -0.027 RESID 26 (I): C 175.564 175.564 175.830 -0.266 RESID 26 (I): CA 63.218 63.218 63.277 -0.059 RESID 26 (I): CB 37.161 37.161 37.272 -0.111 RESID 26 (I): H 8.263 8.263 8.363 -0.100 RESID 27 (K): N 133.622 133.622 127.966 5.656 RESID 27 (K): HA 4.507 4.507 4.443 0.064 RESID 27 (K): C 175.345 175.345 176.404 -1.059 RESID 27 (K): CA 57.910 57.910 56.800 1.109 RESID 27 (K): CB 35.390 35.390 34.575 0.814 RESID 27 (K): H 9.789 9.789 9.285 0.504 RESID 28 (T): N 111.411 111.411 113.670 -2.259 RESID 28 (T): HA 4.619 4.619 4.605 0.014 RESID 28 (T): C 172.160 172.160 172.351 -0.191 RESID 28 (T): CA 61.408 61.408 60.870 0.538 RESID 28 (T): CB 72.257 72.257 72.417 -0.160 RESID 28 (T): H 7.752 7.752 7.758 -0.006 RESID 29 (V): N 124.542 124.542 121.895 2.647 RESID 29 (V): HA 4.519 4.519 4.629 -0.110 RESID 29 (V): C 175.001 175.001 174.998 0.003 RESID 29 (V): CA 61.426 61.426 61.681 -0.255 RESID 29 (V): CB 35.360 35.360 35.396 -0.036 RESID 29 (V): H 8.951 8.951 8.546 0.405 RESID 30 (K): N 130.131 130.131 129.072 1.059 RESID 30 (K): HA 4.634 4.634 4.614 0.020 RESID 30 (K): C 175.253 175.253 175.523 -0.270 RESID 30 (K): CA 54.549 54.549 54.795 -0.246 RESID 30 (K): CB 32.410 32.410 32.679 -0.269 RESID 30 (K): H 8.570 8.570 9.089 -0.519 RESID 31 (R): N 127.465 127.465 126.578 0.887 RESID 31 (R): HA 4.017 4.017 4.250 -0.233 RESID 31 (R): C 176.421 176.421 175.591 0.830 RESID 31 (R): CA 56.724 56.724 56.191 0.532 RESID 31 (R): CB 31.226 31.226 29.265 1.961 RESID 31 (R): H 8.595 8.595 8.729 -0.134 RESID 32 (L): N 131.059 131.059 121.694 9.365 RESID 32 (L): HA 4.359 4.359 4.765 -0.406 RESID 32 (L): C 173.077 173.077 174.352 -1.275 RESID 32 (L): CA 56.637 56.637 53.460 3.177 RESID 32 (L): CB 43.333 43.333 44.831 -1.498 RESID 32 (L): H 8.616 8.616 8.633 -0.017 RESID 33 (V): N 127.121 127.121 117.125 9.996 RESID 33 (V): HA 4.791 4.791 4.474 0.317 RESID 33 (V): C 175.123 175.123 175.578 -0.455 RESID 33 (V): CA 60.656 60.656 61.294 -0.638 RESID 33 (V): CB 34.205 34.205 34.398 -0.193 RESID 33 (V): H 9.038 9.038 8.366 0.672 RESID 34 (K): N 125.690 125.690 128.974 -3.284 RESID 34 (K): HA 4.660 4.660 4.568 0.092 RESID 34 (K): C 175.669 175.669 175.540 0.129 RESID 34 (K): CA 55.187 55.187 56.361 -1.175 RESID 34 (K): CB 33.157 33.157 32.317 0.840 RESID 34 (K): H 8.960 8.960 8.335 0.625 RESID 35 (V): N 127.084 127.084 126.451 0.633 RESID 35 (V): HA 4.491 4.491 4.079 0.412 RESID 35 (V): C 174.080 174.080 174.765 -0.685 RESID 35 (V): CA 61.135 61.135 62.226 -1.091 RESID 35 (V): CB 33.020 33.020 32.779 0.241 RESID 35 (V): H 9.319 9.319 8.868 0.451 RESID 36 (K): N 129.421 129.421 128.160 1.261 RESID 36 (K): HA 5.168 5.168 4.973 0.195 RESID 36 (K): C 176.206 176.206 175.913 0.293 RESID 36 (K): CA 55.380 55.380 55.442 -0.062 RESID 36 (K): CB 34.432 34.432 34.292 0.140 RESID 36 (K): H 8.975 8.975 9.031 -0.056 RESID 37 (V): N 120.090 120.090 120.094 -0.004 RESID 37 (V): HA 5.317 5.317 5.360 -0.043 RESID 37 (V): C 173.716 173.716 173.552 0.164 RESID 37 (V): CA 58.133 58.133 59.121 -0.988 RESID 37 (V): CB 35.047 35.047 36.007 -0.960 RESID 37 (V): H 9.242 9.242 9.218 0.024 RESID 38 (L): N 123.377 123.377 122.181 1.196 RESID 38 (L): HA 4.953 4.953 5.056 -0.103 RESID 38 (L): C 177.236 177.236 175.479 1.757 RESID 38 (L): CA 53.150 53.150 53.475 -0.325 RESID 38 (L): CB 43.907 43.907 45.301 -1.394 RESID 38 (L): H 8.949 8.949 8.790 0.159 RESID 39 (L): N 127.652 127.652 128.193 -0.541 RESID 39 (L): HA 4.376 4.376 4.293 0.083 RESID 39 (L): C 177.898 177.898 177.252 0.646 RESID 39 (L): CA 55.332 55.332 55.589 -0.257 RESID 39 (L): CB 40.695 40.695 41.568 -0.873 RESID 39 (L): H 9.341 9.341 8.508 0.833 RESID 40 (K): N 124.530 124.530 125.179 -0.649 RESID 40 (K): HA 4.022 4.022 4.182 -0.160 RESID 40 (K): C 179.076 179.076 177.715 1.361 RESID 40 (K): CA 58.786 58.786 58.292 0.494 RESID 40 (K): CB 32.793 32.793 32.132 0.661 RESID 40 (K): H 8.173 8.173 8.731 -0.558 RESID 41 (Q): N 116.335 116.335 119.830 -3.495 RESID 41 (Q): HA 4.078 4.078 4.184 -0.106 RESID 41 (Q): C 177.007 177.007 176.820 0.187 RESID 41 (Q): CA 58.678 58.678 58.197 0.481 RESID 41 (Q): CB 28.351 28.351 28.796 -0.445 RESID 41 (Q): H 9.138 9.138 8.256 0.882 RESID 42 (D): N 113.539 113.539 116.684 -3.145 RESID 42 (D): HA 4.683 4.683 4.718 -0.035 RESID 42 (D): C 175.950 175.950 175.818 0.132 RESID 42 (D): CA 53.303 53.303 53.716 -0.413 RESID 42 (D): CB 41.909 41.909 41.431 0.478 RESID 42 (D): H 7.208 7.208 7.744 -0.536 RESID 43 (N): N 115.502 115.502 114.747 0.755 RESID 43 (N): HA 4.483 4.483 4.416 0.067 RESID 43 (N): C 174.656 174.656 174.651 0.005 RESID 43 (N): CA 54.722 54.722 54.712 0.010 RESID 43 (N): CB 38.143 38.143 37.376 0.767 RESID 43 (N): H 8.179 8.179 8.609 -0.430 RESID 44 (T): N 109.395 109.395 111.863 -2.468 RESID 44 (T): HA 4.530 4.530 4.721 -0.191 RESID 44 (T): C 173.736 173.736 173.432 0.304 RESID 44 (T): CA 61.091 61.091 61.318 -0.227 RESID 44 (T): CB 71.334 71.334 70.317 1.017 RESID 44 (T): H 7.697 7.697 7.581 0.116 RESID 45 (T): N 114.476 114.476 114.368 0.108 RESID 45 (T): HA 5.573 5.573 4.870 0.703 RESID 45 (T): C 175.019 175.019 172.909 2.110 RESID 45 (T): CA 60.827 60.827 61.214 -0.387 RESID 45 (T): CB 71.075 71.075 71.972 -0.897 RESID 45 (T): H 8.395 8.395 8.300 0.095 RESID 46 (Q): N 122.621 122.621 121.146 1.475 RESID 46 (Q): HA 4.631 4.631 4.690 -0.059 RESID 46 (Q): C 172.975 172.975 173.251 -0.276 RESID 46 (Q): CA 54.370 54.370 55.154 -0.784 RESID 46 (Q): CB 32.553 32.553 32.098 0.455 RESID 46 (Q): H 8.816 8.816 9.255 -0.439 RESID 47 (L): N 125.035 125.035 123.951 1.084 RESID 47 (L): HA 5.190 5.190 5.041 0.149 RESID 47 (L): C 176.525 176.525 174.973 1.552 RESID 47 (L): CA 53.818 53.818 54.195 -0.377 RESID 47 (L): CB 43.173 43.173 43.494 -0.321 RESID 47 (L): H 8.578 8.578 8.550 0.028 RESID 48 (V): N 120.214 120.214 123.383 -3.169 RESID 48 (V): HA 4.839 4.839 4.580 0.259 RESID 48 (V): C 174.721 174.721 174.606 0.115 RESID 48 (V): CA 58.835 58.835 60.147 -1.312 RESID 48 (V): CB 35.456 35.456 36.681 -1.225 RESID 48 (V): H 9.217 9.217 8.690 0.527 RESID 49 (Q): N 118.650 118.650 119.194 -0.544 RESID 49 (Q): HA 5.185 5.185 4.399 0.786 RESID 49 (Q): C 177.905 177.905 176.553 1.352 RESID 49 (Q): CA 54.900 54.900 56.275 -1.375 RESID 49 (Q): CB 30.656 30.656 29.518 1.138 RESID 49 (Q): H 8.352 8.352 8.531 -0.179 RESID 50 (D): N 119.627 119.627 119.541 0.086 RESID 50 (D): HA 3.992 3.992 4.431 -0.439 RESID 50 (D): C 176.538 176.538 176.332 0.206 RESID 50 (D): CA 57.977 57.977 55.563 2.413 RESID 50 (D): CB 40.901 40.901 40.799 0.102 RESID 50 (D): H 8.740 8.740 8.318 0.422 RESID 51 (D): N 116.688 116.688 117.673 -0.985 RESID 51 (D): HA 4.560 4.560 4.465 0.095 RESID 51 (D): C 177.172 177.172 178.037 -0.865 RESID 51 (D): CA 55.237 55.237 56.971 -1.734 RESID 51 (D): CB 39.358 39.358 40.721 -1.363 RESID 51 (D): H 8.275 8.275 8.646 -0.371 RESID 52 (Q): N 117.840 117.840 117.178 0.662 RESID 52 (Q): HA 4.450 4.450 4.356 0.094 RESID 52 (Q): C 174.622 174.622 177.117 -2.495 RESID 52 (Q): CA 55.221 55.221 56.528 -1.307 RESID 52 (Q): CB 29.899 29.899 29.171 0.728 RESID 52 (Q): H 8.115 8.115 7.777 0.338 RESID 53 (V): N 118.882 118.882 119.583 -0.701 RESID 53 (V): HA 4.597 4.597 4.454 0.143 RESID 53 (V): C 174.935 174.935 175.624 -0.689 RESID 53 (V): CA 61.655 61.655 61.050 0.605 RESID 53 (V): CB 33.940 33.940 32.877 1.063 RESID 53 (V): H 7.610 7.610 7.468 0.142 RESID 54 (K): N 128.246 128.246 125.171 3.075 RESID 54 (K): HA 4.731 4.731 4.644 0.087 RESID 54 (K): C 175.345 175.345 176.194 -0.849 RESID 54 (K): CA 55.359 55.359 53.815 1.544 RESID 54 (K): CB 33.828 33.828 33.483 0.345 RESID 54 (K): H 9.315 9.315 9.040 0.275 RESID 55 (G): N 116.407 116.407 112.079 4.328 RESID 55 (G): C 178.270 178.270 172.087 6.183 RESID 55 (G): CA 43.534 43.534 44.584 -1.050 RESID 55 (G): H 8.407 8.407 8.119 0.288 RESID 56 (P): HA 4.273 4.273 4.541 -0.268 RESID 56 (P): C 175.591 175.591 175.771 -0.180 RESID 56 (P): CA 62.441 62.441 62.019 0.422 RESID 56 (P): CB 32.222 32.222 32.470 -0.248 RESID 57 (L): N 119.970 119.970 121.966 -1.996 RESID 57 (L): HA 4.270 4.270 4.553 -0.283 RESID 57 (L): C 175.091 175.091 175.657 -0.566 RESID 57 (L): CA 52.372 52.372 54.357 -1.985 RESID 57 (L): CB 39.873 39.873 41.491 -1.618 RESID 57 (L): H 8.168 8.168 8.386 -0.218 RESID 58 (R): N 123.115 123.115 122.362 0.753 RESID 58 (R): HA 4.490 4.490 4.582 -0.092 RESID 58 (R): C 174.954 174.954 174.775 0.179 RESID 58 (R): CA 54.351 54.351 54.733 -0.382 RESID 58 (R): CB 33.535 33.535 33.234 0.301 RESID 58 (R): H 7.273 7.273 8.157 -0.884 RESID 59 (V): N 125.715 125.715 124.803 0.912 RESID 59 (V): HA 3.262 3.262 3.658 -0.396 RESID 59 (V): C 177.394 177.394 177.130 0.264 RESID 59 (V): CA 66.212 66.212 64.711 1.501 RESID 59 (V): CB 30.977 30.977 31.102 -0.125 RESID 59 (V): H 9.002 9.002 8.656 0.346 RESID 60 (G): N 116.635 116.635 116.570 0.065 RESID 60 (G): C 173.529 173.529 173.535 -0.006 RESID 60 (G): CA 44.744 44.744 44.804 -0.060 RESID 60 (G): H 9.127 9.127 8.700 0.427 RESID 61 (A): N 122.930 122.930 122.819 0.111 RESID 61 (A): HA 4.298 4.298 4.682 -0.384 RESID 61 (A): C 176.220 176.220 176.410 -0.190 RESID 61 (A): CA 52.556 52.556 50.433 2.123 RESID 61 (A): CB 20.509 20.509 20.882 -0.373 RESID 61 (A): H 7.979 7.979 8.287 -0.308 RESID 62 (I): N 120.945 120.945 121.949 -1.004 RESID 62 (I): HA 4.779 4.779 4.800 -0.021 RESID 62 (I): C 176.655 176.655 176.389 0.266 RESID 62 (I): CA 60.922 60.922 59.745 1.177 RESID 62 (I): CB 37.380 37.380 36.384 0.996 RESID 62 (I): H 8.031 8.031 8.475 -0.444 RESID 63 (V): N 121.115 121.115 124.418 -3.303 RESID 63 (V): HA 4.956 4.956 4.689 0.267 RESID 63 (V): C 174.534 174.534 174.105 0.429 RESID 63 (V): CA 58.974 58.974 58.767 0.207 RESID 63 (V): CB 35.771 35.771 34.444 1.327 RESID 63 (V): H 9.167 9.167 8.961 0.206 RESID 64 (E): N 117.558 117.558 118.780 -1.222 RESID 64 (E): HA 5.289 5.289 5.583 -0.294 RESID 64 (E): C 176.187 176.187 175.819 0.368 RESID 64 (E): CA 54.543 54.543 55.127 -0.584 RESID 64 (E): CB 33.620 33.620 33.444 0.176 RESID 64 (E): H 8.377 8.377 8.907 -0.530 RESID 65 (T): N 115.975 115.975 116.788 -0.813 RESID 65 (T): HA 5.450 5.450 4.899 0.551 RESID 65 (T): C 173.105 173.105 174.218 -1.113 RESID 65 (T): CA 59.430 59.430 59.800 -0.369 RESID 65 (T): CB 71.112 71.112 71.246 -0.134 RESID 65 (T): H 9.359 9.359 8.804 0.555 RESID 66 (R): N 127.021 127.021 126.995 0.026 RESID 66 (R): HA 4.152 4.152 4.345 -0.193 RESID 66 (R): C 177.079 177.079 176.217 0.862 RESID 66 (R): CA 56.124 56.124 57.239 -1.115 RESID 66 (R): CB 30.922 30.922 30.783 0.139 RESID 66 (R): H 8.548 8.548 8.781 -0.233 RESID 67 (T): N 117.840 117.840 117.130 0.710 RESID 67 (T): HA 4.632 4.632 4.722 -0.090 RESID 67 (T): C 177.214 177.214 175.903 1.311 RESID 67 (T): CA 60.808 60.808 60.037 0.771 RESID 67 (T): CB 70.595 70.595 71.937 -1.342 RESID 67 (T): H 8.534 8.534 8.311 0.223 RESID 68 (S): HA 3.956 3.956 4.132 -0.176 RESID 68 (S): C 175.134 175.134 174.998 0.136 RESID 68 (S): CA 61.543 61.543 60.849 0.694 RESID 68 (S): CB 62.934 62.934 62.839 0.095 RESID 69 (D): N 118.728 118.728 120.508 -1.780 RESID 69 (D): HA 4.650 4.650 4.558 0.092 RESID 69 (D): C 177.078 177.078 176.402 0.676 RESID 69 (D): CA 53.419 53.419 54.591 -1.172 RESID 69 (D): CB 40.220 40.220 40.959 -0.739 RESID 69 (D): H 7.901 7.901 8.143 -0.242 RESID 70 (G): N 108.573 108.573 105.302 3.271 RESID 70 (G): C 174.047 174.047 174.421 -0.374 RESID 70 (G): CA 45.067 45.067 44.837 0.230 RESID 70 (G): H 8.142 8.142 7.687 0.455 RESID 71 (S): N 117.024 117.024 116.707 0.317 RESID 71 (S): HA 4.469 4.469 4.452 0.017 RESID 71 (S): C 173.326 173.326 173.040 0.286 RESID 71 (S): CA 57.966 57.966 58.181 -0.215 RESID 71 (S): CB 64.150 64.150 64.560 -0.410 RESID 71 (S): H 7.995 7.995 7.481 0.514 RESID 72 (F): N 120.403 120.403 117.878 2.525 RESID 72 (F): HA 5.276 5.276 5.361 -0.085 RESID 72 (F): C 176.392 176.392 175.406 0.986 RESID 72 (F): CA 57.829 57.829 56.730 1.099 RESID 72 (F): CB 41.489 41.489 41.744 -0.255 RESID 72 (F): H 8.827 8.827 8.434 0.393 RESID 73 (Q): N 119.800 119.800 121.879 -2.079 RESID 73 (Q): HA 4.887 4.887 4.718 0.169 RESID 73 (Q): C 174.916 174.916 175.140 -0.224 RESID 73 (Q): CA 53.657 53.657 53.925 -0.268 RESID 73 (Q): CB 32.657 32.657 33.223 -0.566 RESID 73 (Q): H 9.081 9.081 9.031 0.050 RESID 74 (E): N 122.621 122.621 121.850 0.771 RESID 74 (E): HA 4.773 4.773 4.565 0.208 RESID 74 (E): C 176.401 176.401 175.456 0.945 RESID 74 (E): CA 57.412 57.412 57.242 0.170 RESID 74 (E): CB 31.253 31.253 30.678 0.575 RESID 74 (E): H 8.825 8.825 8.730 0.095 RESID 75 (A): N 127.763 127.763 127.056 0.707 RESID 75 (A): HA 5.175 5.175 4.715 0.460 RESID 75 (A): C 174.160 174.160 174.911 -0.751 RESID 75 (A): CA 50.978 50.978 51.185 -0.207 RESID 75 (A): CB 24.503 24.503 22.677 1.826 RESID 75 (A): H 9.324 9.324 9.175 0.149 RESID 76 (I): N 118.335 118.335 117.682 0.653 RESID 76 (I): HA 5.222 5.222 5.062 0.160 RESID 76 (I): C 177.150 177.150 175.854 1.296 RESID 76 (I): CA 59.117 59.117 59.378 -0.261 RESID 76 (I): CB 41.890 41.890 41.284 0.606 RESID 76 (I): H 8.649 8.649 7.996 0.653 RESID 77 (I): N 124.619 124.619 124.917 -0.298 RESID 77 (I): HA 4.098 4.098 4.410 -0.312 RESID 77 (I): C 176.739 176.739 176.651 0.088 RESID 77 (I): CA 63.987 63.987 62.787 1.200 RESID 77 (I): CB 37.024 37.024 38.024 -1.000 RESID 77 (I): H 8.349 8.349 9.104 -0.755 RESID 78 (S): N 126.780 126.780 124.065 2.715 RESID 78 (S): HA 4.699 4.699 4.626 0.073 RESID 78 (S): C 174.118 174.118 173.370 0.748 RESID 78 (S): CA 58.907 58.907 59.048 -0.141 RESID 78 (S): CB 64.727 64.727 64.937 -0.210 RESID 78 (S): H 9.710 9.710 9.285 0.425 RESID 79 (K): N 121.177 121.177 120.612 0.565 RESID 79 (K): HA 4.382 4.382 4.416 -0.034 RESID 79 (K): C 173.010 173.010 174.126 -1.116 RESID 79 (K): CA 56.673 56.673 56.808 -0.135 RESID 79 (K): CB 36.865 36.865 35.104 1.761 RESID 79 (K): H 7.868 7.868 7.491 0.377 RESID 80 (L): N 125.102 125.102 124.912 0.190 RESID 80 (L): HA 5.026 5.026 5.253 -0.227 RESID 80 (L): C 175.819 175.819 176.819 -1.000 RESID 80 (L): CA 54.106 54.106 53.518 0.588 RESID 80 (L): CB 45.553 45.553 44.258 1.295 RESID 80 (L): H 8.692 8.692 8.501 0.191 RESID 81 (T): N 118.106 118.106 115.719 2.387 RESID 81 (T): HA 4.546 4.546 4.643 -0.097 RESID 81 (T): C 173.018 173.018 173.751 -0.733 RESID 81 (T): CA 61.754 61.754 59.901 1.853 RESID 81 (T): CB 71.851 71.851 70.980 0.871 RESID 81 (T): H 8.750 8.750 8.990 -0.240 RESID 82 (D): N 126.599 126.599 123.188 3.411 RESID 82 (D): HA 4.840 4.840 4.626 0.214 RESID 82 (D): CA 54.829 54.829 54.894 -0.065 RESID 82 (D): CB 39.634 39.634 41.675 -2.041 RESID 82 (D): H 9.339 9.339 8.685 0.654 RESID 83 (A): N 136.152 136.152 126.485 9.667 RESID 83 (A): HA 4.680 4.680 4.670 0.010 RESID 83 (A): C 176.560 176.560 175.162 1.398 RESID 83 (A): CA 50.776 50.776 52.742 -1.966 RESID 83 (A): CB 18.906 18.906 21.038 -2.131 RESID 83 (A): H 9.113 9.113 7.998 1.115 RESID 84 (S): N 116.369 116.369 118.213 -1.844 RESID 84 (S): HA 4.475 4.475 5.554 -1.079 RESID 84 (S): C 173.808 173.808 173.462 0.346 RESID 84 (S): CA 59.766 59.766 57.166 2.600 RESID 84 (S): CB 63.351 63.351 66.215 -2.864 RESID 84 (S): H 8.317 8.317 7.993 0.324 RESID 85 (W): N 119.723 119.723 126.262 -6.539 RESID 85 (W): HA 4.799 4.799 4.617 0.182 RESID 85 (W): C 175.608 175.608 175.064 0.544 RESID 85 (W): CA 56.558 56.558 56.543 0.015 RESID 85 (W): CB 31.865 31.865 32.044 -0.179 RESID 85 (W): H 8.077 8.077 8.828 -0.751 RESID 86 (Y): N 124.309 124.309 122.087 2.222 RESID 86 (Y): HA 4.992 4.992 5.608 -0.616 RESID 86 (Y): CA 57.639 57.639 54.724 2.915 RESID 86 (Y): CB 40.742 40.742 39.727 1.015 RESID 86 (Y): H 9.610 9.610 7.667 1.943 RESID 87 (T): N 122.657 122.657 119.191 3.466 RESID 87 (T): HA 5.310 5.310 5.172 0.138 RESID 87 (T): C 174.290 174.290 174.053 0.237 RESID 87 (T): CA 62.660 62.660 62.106 0.554 RESID 87 (T): CB 68.822 68.822 70.166 -1.344 RESID 87 (T): H 9.325 9.325 8.872 0.453 RESID 88 (V): N 123.613 123.613 123.828 -0.215 RESID 88 (V): HA 5.083 5.083 4.930 0.153 RESID 88 (V): C 172.726 172.726 174.318 -1.592 RESID 88 (V): CA 58.071 58.071 58.478 -0.407 RESID 88 (V): CB 33.404 33.404 33.572 -0.168 RESID 88 (V): H 9.442 9.442 9.093 0.349 RESID 89 (V): N 119.286 119.286 116.479 2.807 RESID 89 (V): HA 4.918 4.918 4.663 0.255 RESID 89 (V): C 176.176 176.176 175.607 0.569 RESID 89 (V): CA 59.360 59.360 60.467 -1.107 RESID 89 (V): CB 34.782 34.782 34.675 0.107 RESID 89 (V): H 8.435 8.435 7.794 0.641 RESID 90 (F): N 127.934 127.934 123.561 4.373 RESID 90 (F): HA 4.747 4.747 5.057 -0.310 RESID 90 (F): C 177.731 177.731 177.729 0.002 RESID 90 (F): CA 58.065 58.065 56.295 1.770 RESID 90 (F): CB 40.317 40.317 40.697 -0.380 RESID 90 (F): H 8.735 8.735 9.151 -0.416 RESID 91 (D): N 121.603 121.603 121.770 -0.167 RESID 91 (D): HA 4.357 4.357 4.379 -0.022 RESID 91 (D): CA 57.471 57.471 56.773 0.698 RESID 91 (D): CB 40.659 40.659 40.156 0.503 RESID 91 (D): H 9.276 9.276 9.337 -0.061 RESID 92 (D): N 116.273 116.273 118.958 -2.685 RESID 92 (D): HA 4.574 4.574 4.686 -0.112 RESID 92 (D): C 177.618 177.618 177.134 0.484 RESID 92 (D): CA 53.476 53.476 54.171 -0.695 RESID 92 (D): CB 40.128 40.128 40.668 -0.540 RESID 92 (D): H 8.018 8.018 7.780 0.238 RESID 93 (G): N 109.042 109.042 107.968 1.074 RESID 93 (G): C 174.406 174.406 174.132 0.274 RESID 93 (G): CA 45.053 45.053 45.081 -0.028 RESID 93 (G): H 8.347 8.347 7.805 0.542 RESID 94 (D): N 123.182 123.182 119.875 3.307 RESID 94 (D): HA 4.702 4.702 4.916 -0.214 RESID 94 (D): C 174.620 174.620 174.843 -0.223 RESID 94 (D): CA 54.745 54.745 52.992 1.752 RESID 94 (D): CB 41.303 41.303 42.166 -0.863 RESID 94 (D): H 8.274 8.274 8.090 0.184 RESID 95 (E): N 118.149 118.149 118.969 -0.820 RESID 95 (E): HA 5.786 5.786 4.849 0.937 RESID 95 (E): C 177.640 177.640 175.173 2.467 RESID 95 (E): CA 54.231 54.231 55.057 -0.826 RESID 95 (E): CB 33.865 33.865 33.114 0.751 RESID 95 (E): H 8.387 8.387 8.387 -0.000 RESID 96 (R): N 119.834 119.834 121.841 -2.007 RESID 96 (R): HA 4.865 4.865 4.723 0.142 RESID 96 (R): C 174.721 174.721 174.970 -0.249 RESID 96 (R): CA 54.026 54.026 54.241 -0.215 RESID 96 (R): CB 35.178 35.178 34.915 0.263 RESID 96 (R): H 8.519 8.519 8.169 0.350 RESID 97 (T): N 120.385 120.385 116.207 4.178 RESID 97 (T): HA 5.441 5.441 5.487 -0.046 RESID 97 (T): C 174.023 174.023 174.368 -0.345 RESID 97 (T): CA 62.804 62.804 61.372 1.432 RESID 97 (T): CB 69.487 69.487 69.177 0.310 RESID 97 (T): H 9.008 9.008 8.369 0.639 RESID 98 (L): N 128.226 128.226 122.307 5.919 RESID 98 (L): HA 5.190 5.190 4.938 0.252 RESID 98 (L): C 175.844 175.844 174.680 1.164 RESID 98 (L): CA 53.907 53.907 53.797 0.110 RESID 98 (L): CB 47.907 47.907 45.320 2.587 RESID 98 (L): H 9.703 9.703 8.532 1.171 RESID 99 (R): N 118.418 118.418 118.592 -0.174 RESID 99 (R): HA 4.618 4.618 3.470 1.148 RESID 99 (R): C 178.108 178.108 177.558 0.550 RESID 99 (R): CA 53.416 53.416 55.296 -1.880 RESID 99 (R): CB 31.262 31.262 30.677 0.585 RESID 99 (R): H 8.681 8.681 8.188 0.493 RESID 100 (R): N 120.566 120.566 120.723 -0.157 RESID 100 (R): HA 3.835 3.835 4.177 -0.342 RESID 100 (R): C 177.729 177.729 178.060 -0.331 RESID 100 (R): CA 57.899 57.899 59.372 -1.473 RESID 100 (R): CB 30.214 30.214 29.798 0.416 RESID 100 (R): H 9.952 9.952 8.605 1.347 RESID 101 (T): N 102.896 102.896 113.045 -10.149 RESID 101 (T): HA 4.283 4.283 3.951 0.332 RESID 101 (T): C 176.169 176.169 175.593 0.576 RESID 101 (T): CA 62.961 62.961 65.564 -2.603 RESID 101 (T): CB 68.563 68.563 68.275 0.288 RESID 101 (T): H 7.420 7.420 8.465 -1.045 RESID 102 (S): N 116.855 116.855 115.930 0.925 RESID 102 (S): HA 4.762 4.762 5.363 -0.601 RESID 102 (S): C 171.856 171.856 173.066 -1.210 RESID 102 (S): CA 59.275 59.275 58.768 0.507 RESID 102 (S): CB 64.945 64.945 63.492 1.453 RESID 102 (S): H 7.882 7.882 7.878 0.004 RESID 103 (L): N 119.286 119.286 118.428 0.858 RESID 103 (L): HA 5.201 5.201 5.423 -0.222 RESID 103 (L): C 175.980 175.980 176.344 -0.364 RESID 103 (L): CA 53.449 53.449 53.726 -0.277 RESID 103 (L): CB 44.727 44.727 46.157 -1.430 RESID 103 (L): H 7.947 7.947 8.054 -0.107 RESID 104 (C): N 118.960 118.960 118.283 0.677 RESID 104 (C): HA 4.819 4.819 4.598 0.221 RESID 104 (C): C 174.284 174.284 176.327 -2.043 RESID 104 (C): CA 57.106 57.106 58.057 -0.951 RESID 104 (C): CB 29.803 29.803 27.682 2.121 RESID 104 (C): H 8.863 8.863 8.950 -0.087 RESID 105 (L): N 125.715 125.715 118.876 6.839 RESID 105 (L): HA 4.404 4.404 3.780 0.624 RESID 105 (L): CA 55.000 55.000 57.681 -2.681 RESID 105 (L): CB 41.900 41.900 40.568 1.332 RESID 105 (L): H 8.968 8.968 8.224 0.744 RESID 106 (K): HA 4.301 4.301 4.165 0.136 RESID 106 (K): C 177.339 177.339 177.353 -0.014 RESID 106 (K): CA 57.712 57.712 57.749 -0.037 RESID 106 (K): CB 32.441 32.441 32.822 -0.381 RESID 107 (G): N 111.957 111.957 104.921 7.036 RESID 107 (G): C 174.140 174.140 172.954 1.186 RESID 107 (G): CA 45.157 45.157 45.381 -0.224 RESID 107 (G): H 8.643 8.643 7.280 1.363 RESID 108 (E): N 120.090 120.090 118.203 1.887 RESID 108 (E): HA 4.318 4.318 4.587 -0.269 RESID 108 (E): C 176.354 176.354 174.980 1.374 RESID 108 (E): CA 56.101 56.101 56.497 -0.396 RESID 108 (E): CB 30.579 30.579 29.556 1.022 RESID 108 (E): H 8.158 8.158 8.529 -0.371 RESID 109 (R): N 122.003 122.003 119.974 2.029 RESID 109 (R): C 175.731 175.731 175.249 0.482 RESID 109 (R): CA 55.916 55.916 56.362 -0.446 RESID 109 (R): CB 30.635 30.635 30.352 0.283 RESID 109 (R): H 8.510 8.510 7.796 0.714 RESID 111 (F): HA 4.571 4.571 4.155 0.416 RESID 111 (F): C 175.276 175.276 175.739 -0.463 RESID 111 (F): CA 57.593 57.593 57.865 -0.272 RESID 111 (F): CB 39.744 39.744 38.677 1.067 RESID 112 (A): N 125.996 125.996 128.277 -2.281 RESID 112 (A): HA 4.303 4.303 4.151 0.152 RESID 112 (A): C 177.575 177.575 177.278 0.297 RESID 112 (A): CA 52.392 52.392 52.988 -0.596 RESID 112 (A): CB 19.520 19.520 19.249 0.271 RESID 112 (A): H 8.391 8.391 8.476 -0.085 RESID 113 (E): N 120.399 120.399 116.588 3.811 RESID 113 (E): HA 4.266 4.266 4.027 0.239 RESID 113 (E): C 176.686 176.686 174.913 1.773 RESID 113 (E): CA 56.857 56.857 56.949 -0.092 RESID 113 (E): CB 30.130 30.130 27.990 2.140 RESID 113 (E): H 8.468 8.468 8.904 -0.436 RESID 114 (S): HA 4.353 4.353 4.653 -0.300 RESID 114 (S): C 174.525 174.525 173.304 1.221 RESID 114 (S): CA 58.492 58.492 57.926 0.566 RESID 114 (S): CB 63.942 63.942 65.322 -1.380 RESID 115 (E): N 122.896 122.896 124.680 -1.784 RESID 115 (E): HA 4.373 4.373 4.503 -0.130 RESID 115 (E): C 176.533 176.533 175.486 1.047 RESID 115 (E): CA 56.720 56.720 55.830 0.890 RESID 115 (E): CB 30.489 30.489 29.849 0.640 RESID 115 (E): H 8.501 8.501 8.698 -0.197 RESID 116 (T): N 115.874 115.874 116.347 -0.473 RESID 116 (T): HA 4.345 4.345 4.010 0.335 RESID 116 (T): C 174.303 174.303 174.253 0.050 RESID 116 (T): CA 61.908 61.908 62.737 -0.829 RESID 116 (T): CB 69.782 69.782 68.169 1.613 RESID 116 (T): H 8.304 8.304 8.638 -0.334 RESID 117 (L): N 125.712 125.712 125.800 -0.088 RESID 117 (L): HA 4.360 4.360 4.198 0.162 RESID 117 (L): C 176.245 176.245 177.690 -1.445 RESID 117 (L): CA 54.957 54.957 56.131 -1.174 RESID 117 (L): CB 42.448 42.448 42.177 0.271 RESID 117 (L): H 8.453 8.453 8.118 0.335 N HA C CA CB H RESID 3 (E): -0.177 0.025 ----- -0.406 -0.114 -0.213 RESID 4 (P): ----- 0.102 ----- -1.700 -0.008 ----- RESID 5 (A): ----- -0.618 -2.969 2.150 0.845 ----- RESID 6 (Y): -9.667 0.532 -1.280 -5.725 0.402 -1.367 RESID 7 (L): 10.138 0.205 0.572 -2.182 -1.872 1.569 RESID 8 (T): -4.415 0.578 3.080 -1.957 2.429 -0.508 RESID 9 (V): 0.918 -0.215 0.445 0.655 0.174 1.057 RESID 10 (G): -0.135 ----- 0.347 -0.324 ----- 0.424 RESID 11 (T): 0.447 0.445 1.648 4.737 -1.153 0.027 RESID 12 (D): 7.043 -0.037 -1.863 1.455 -1.354 0.234 RESID 13 (V): 0.315 -0.249 -0.022 -0.125 0.348 -0.218 RESID 14 (S): -0.072 0.290 -0.577 -0.245 0.653 0.355 RESID 15 (A): -1.289 -0.016 -0.442 0.325 0.922 0.035 RESID 16 (K): -5.685 -0.298 0.536 1.093 0.045 0.251 RESID 17 (Y): 4.154 -0.261 0.824 1.647 -0.384 0.267 RESID 18 (R): -1.075 -0.414 ----- 0.595 -0.695 -0.513 RESID 19 (G): 0.713 ----- -0.312 0.729 ----- -0.060 RESID 20 (A): 2.270 0.238 1.525 0.101 0.973 0.509 RESID 21 (F): 0.774 -0.268 0.989 1.734 -1.185 0.345 RESID 22 (C): -1.521 -0.005 -0.497 0.804 -0.231 0.487 RESID 23 (E): -0.676 0.369 0.958 -0.323 0.343 -0.049 RESID 24 (A): -0.231 -0.523 0.482 -0.324 -0.568 -0.137 RESID 25 (K): -3.224 0.398 1.295 0.799 1.157 -0.405 RESID 26 (I): -5.677 -0.027 -0.266 -0.059 -0.111 -0.100 RESID 27 (K): 5.656 0.064 -1.059 1.109 0.814 0.504 RESID 28 (T): -2.259 0.014 -0.191 0.538 -0.160 -0.006 RESID 29 (V): 2.647 -0.110 0.003 -0.255 -0.036 0.405 RESID 30 (K): 1.059 0.020 -0.270 -0.246 -0.269 -0.519 RESID 31 (R): 0.887 -0.233 0.830 0.532 1.961 -0.134 RESID 32 (L): 9.365 -0.406 -1.275 3.177 -1.498 -0.017 RESID 33 (V): 9.996 0.317 -0.455 -0.638 -0.193 0.672 RESID 34 (K): -3.284 0.092 0.129 -1.175 0.840 0.625 RESID 35 (V): 0.633 0.412 -0.685 -1.091 0.241 0.451 RESID 36 (K): 1.261 0.195 0.293 -0.062 0.140 -0.056 RESID 37 (V): -0.004 -0.043 0.164 -0.988 -0.960 0.024 RESID 38 (L): 1.196 -0.103 1.757 -0.325 -1.394 0.159 RESID 39 (L): -0.541 0.083 0.646 -0.257 -0.873 0.833 RESID 40 (K): -0.649 -0.160 1.361 0.494 0.661 -0.558 RESID 41 (Q): -3.495 -0.106 0.187 0.481 -0.445 0.882 RESID 42 (D): -3.145 -0.035 0.132 -0.413 0.478 -0.536 RESID 43 (N): 0.755 0.067 0.005 0.010 0.767 -0.430 RESID 44 (T): -2.468 -0.191 0.304 -0.227 1.017 0.116 RESID 45 (T): 0.108 0.703 2.110 -0.387 -0.897 0.095 RESID 46 (Q): 1.475 -0.059 -0.276 -0.784 0.455 -0.439 RESID 47 (L): 1.084 0.149 1.552 -0.377 -0.321 0.028 RESID 48 (V): -3.169 0.259 0.115 -1.312 -1.225 0.527 RESID 49 (Q): -0.544 0.786 1.352 -1.375 1.138 -0.179 RESID 50 (D): 0.086 -0.439 0.206 2.413 0.102 0.422 RESID 51 (D): -0.985 0.095 -0.865 -1.734 -1.363 -0.371 RESID 52 (Q): 0.662 0.094 -2.495 -1.307 0.728 0.338 RESID 53 (V): -0.701 0.143 -0.689 0.605 1.063 0.142 RESID 54 (K): 3.075 0.087 -0.849 1.544 0.345 0.275 RESID 55 (G): 4.328 ----- 6.183 -1.050 ----- 0.288 RESID 56 (P): ----- -0.268 -0.180 0.422 -0.248 ----- RESID 57 (L): -1.996 -0.283 -0.566 -1.985 -1.618 -0.218 RESID 58 (R): 0.753 -0.092 0.179 -0.382 0.301 -0.884 RESID 59 (V): 0.912 -0.396 0.264 1.501 -0.125 0.346 RESID 60 (G): 0.065 ----- -0.006 -0.060 ----- 0.427 RESID 61 (A): 0.111 -0.384 -0.190 2.123 -0.373 -0.308 RESID 62 (I): -1.004 -0.021 0.266 1.177 0.996 -0.444 RESID 63 (V): -3.303 0.267 0.429 0.207 1.327 0.206 RESID 64 (E): -1.222 -0.294 0.368 -0.584 0.176 -0.530 RESID 65 (T): -0.813 0.551 -1.113 -0.369 -0.134 0.555 RESID 66 (R): 0.026 -0.193 0.862 -1.115 0.139 -0.233 RESID 67 (T): 0.710 -0.090 1.311 0.771 -1.342 0.223 RESID 68 (S): ----- -0.176 0.136 0.694 0.095 ----- RESID 69 (D): -1.780 0.092 0.676 -1.172 -0.739 -0.242 RESID 70 (G): 3.271 ----- -0.374 0.230 ----- 0.455 RESID 71 (S): 0.317 0.017 0.286 -0.215 -0.410 0.514 RESID 72 (F): 2.525 -0.085 0.986 1.099 -0.255 0.393 RESID 73 (Q): -2.079 0.169 -0.224 -0.268 -0.566 0.050 RESID 74 (E): 0.771 0.208 0.945 0.170 0.575 0.095 RESID 75 (A): 0.707 0.460 -0.751 -0.207 1.826 0.149 RESID 76 (I): 0.653 0.160 1.296 -0.261 0.606 0.653 RESID 77 (I): -0.298 -0.312 0.088 1.200 -1.000 -0.755 RESID 78 (S): 2.715 0.073 0.748 -0.141 -0.210 0.425 RESID 79 (K): 0.565 -0.034 -1.116 -0.135 1.761 0.377 RESID 80 (L): 0.190 -0.227 -1.000 0.588 1.295 0.191 RESID 81 (T): 2.387 -0.097 -0.733 1.853 0.871 -0.240 RESID 82 (D): 3.411 0.214 ----- -0.065 -2.041 0.654 RESID 83 (A): 9.667 0.010 1.398 -1.966 -2.131 1.115 RESID 84 (S): -1.844 -1.079 0.346 2.600 -2.864 0.324 RESID 85 (W): -6.539 0.182 0.544 0.015 -0.179 -0.751 RESID 86 (Y): 2.222 -0.616 ----- 2.915 1.015 1.943 RESID 87 (T): 3.466 0.138 0.237 0.554 -1.344 0.453 RESID 88 (V): -0.215 0.153 -1.592 -0.407 -0.168 0.349 RESID 89 (V): 2.807 0.255 0.569 -1.107 0.107 0.641 RESID 90 (F): 4.373 -0.310 0.002 1.770 -0.380 -0.416 RESID 91 (D): -0.167 -0.022 ----- 0.698 0.503 -0.061 RESID 92 (D): -2.685 -0.112 0.484 -0.695 -0.540 0.238 RESID 93 (G): 1.074 ----- 0.274 -0.028 ----- 0.542 RESID 94 (D): 3.307 -0.214 -0.223 1.752 -0.863 0.184 RESID 95 (E): -0.820 0.937 2.467 -0.826 0.751 -0.000 RESID 96 (R): -2.007 0.142 -0.249 -0.215 0.263 0.350 RESID 97 (T): 4.178 -0.046 -0.345 1.432 0.310 0.639 RESID 98 (L): 5.919 0.252 1.164 0.110 2.587 1.171 RESID 99 (R): -0.174 1.148 0.550 -1.880 0.585 0.493 RESID 100 (R): -0.157 -0.342 -0.331 -1.473 0.416 1.347 RESID 101 (T): -10.149 0.332 0.576 -2.603 0.288 -1.045 RESID 102 (S): 0.925 -0.601 -1.210 0.507 1.453 0.004 RESID 103 (L): 0.858 -0.222 -0.364 -0.277 -1.430 -0.107 RESID 104 (C): 0.677 0.221 -2.043 -0.951 2.121 -0.087 RESID 105 (L): 6.839 0.624 ----- -2.681 1.332 0.744 RESID 106 (K): ----- 0.136 -0.014 -0.037 -0.381 ----- RESID 107 (G): 7.036 ----- 1.186 -0.224 ----- 1.363 RESID 108 (E): 1.887 -0.269 1.374 -0.396 1.022 -0.371 RESID 109 (R): 2.029 ----- 0.482 -0.446 0.283 0.714 RESID 111 (F): ----- 0.416 -0.463 -0.272 1.067 ----- RESID 112 (A): -2.281 0.152 0.297 -0.596 0.271 -0.085 RESID 113 (E): 3.811 0.239 1.773 -0.092 2.140 -0.436 RESID 114 (S): ----- -0.300 1.221 0.566 -1.380 ----- RESID 115 (E): -1.784 -0.130 1.047 0.890 0.640 -0.197 RESID 116 (T): -0.473 0.335 0.050 -0.829 1.613 -0.334 RESID 117 (L): -0.088 0.162 -1.445 -1.174 0.271 0.335 DATA CS_STAT_INFO N RMS: 3.422 ppm Count: 108 Average Difference: -0.484 +/- 3.403 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 119 Average Difference: -0.059 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.155 ppm Count: 108 Average Difference: -0.212 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.314 ppm Count: 115 Average Difference: 0.001 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 1.020 ppm Count: 108 Average Difference: -0.088 +/- 1.021 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 108 Average Difference: -0.151 +/- 0.533 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 120.189 -1.351 RESID 2 (D): HA 4.584 4.584 4.476 0.108 RESID 2 (D): C 175.880 175.880 175.875 0.005 RESID 2 (D): CA 54.177 54.177 55.016 -0.839 RESID 2 (D): CB 41.137 41.137 41.167 -0.030 RESID 2 (D): H 8.255 8.255 8.517 -0.262 RESID 3 (E): N 121.777 121.777 117.571 4.206 RESID 3 (E): HA 4.569 4.569 4.690 -0.121 RESID 3 (E): CA 54.319 54.319 53.818 0.501 RESID 3 (E): CB 29.818 29.818 29.672 0.146 RESID 3 (E): H 8.103 8.103 7.952 0.151 RESID 4 (P): HA 4.370 4.370 4.216 0.154 RESID 4 (P): CA 63.576 63.576 64.902 -1.326 RESID 4 (P): CB 32.205 32.205 32.075 0.130 RESID 5 (A): HA 4.038 4.038 4.548 -0.510 RESID 5 (A): C 175.544 175.544 176.468 -0.924 RESID 5 (A): CA 54.505 54.505 51.451 3.054 RESID 5 (A): CB 19.546 19.546 19.870 -0.325 RESID 6 (Y): N 107.946 107.946 116.940 -8.994 RESID 6 (Y): HA 4.647 4.647 4.227 0.420 RESID 6 (Y): C 173.349 173.349 173.914 -0.565 RESID 6 (Y): CA 55.269 55.269 58.874 -3.605 RESID 6 (Y): CB 39.125 39.125 36.459 2.666 RESID 6 (Y): H 6.932 6.932 8.591 -1.659 RESID 7 (L): N 120.020 120.020 116.356 3.664 RESID 7 (L): HA 4.716 4.716 4.963 -0.247 RESID 7 (L): C 176.112 176.112 175.615 0.497 RESID 7 (L): CA 52.914 52.914 53.180 -0.266 RESID 7 (L): CB 43.100 43.100 44.465 -1.365 RESID 7 (L): H 8.863 8.863 7.502 1.361 RESID 8 (T): N 106.336 106.336 111.521 -5.185 RESID 8 (T): HA 4.743 4.743 4.591 0.152 RESID 8 (T): C 177.172 177.172 173.286 3.886 RESID 8 (T): CA 59.716 59.716 60.764 -1.048 RESID 8 (T): CB 71.777 71.777 70.631 1.146 RESID 8 (T): H 7.412 7.412 8.522 -1.110 RESID 9 (V): N 122.980 122.980 121.196 1.784 RESID 9 (V): HA 3.320 3.320 3.938 -0.618 RESID 9 (V): C 176.630 176.630 176.984 -0.354 RESID 9 (V): CA 65.482 65.482 62.923 2.559 RESID 9 (V): CB 32.041 32.041 31.717 0.324 RESID 9 (V): H 8.813 8.813 8.434 0.379 RESID 10 (G): N 115.127 115.127 114.252 0.875 RESID 10 (G): C 174.375 174.375 174.316 0.059 RESID 10 (G): CA 44.561 44.561 44.934 -0.373 RESID 10 (G): H 9.113 9.113 8.778 0.335 RESID 11 (T): N 117.514 117.514 119.198 -1.684 RESID 11 (T): HA 5.156 5.156 4.290 0.866 RESID 11 (T): C 173.966 173.966 173.808 0.158 RESID 11 (T): CA 64.658 64.658 62.236 2.422 RESID 11 (T): CB 69.413 69.413 68.957 0.457 RESID 11 (T): H 7.572 7.572 7.668 -0.096 RESID 12 (D): N 127.321 127.321 127.358 -0.037 RESID 12 (D): HA 5.136 5.136 4.799 0.337 RESID 12 (D): C 173.250 173.250 175.543 -2.293 RESID 12 (D): CA 54.939 54.939 54.537 0.402 RESID 12 (D): CB 41.760 41.760 41.311 0.449 RESID 12 (D): H 8.610 8.610 8.649 -0.039 RESID 13 (V): N 115.580 115.580 119.522 -3.942 RESID 13 (V): HA 5.002 5.002 4.470 0.532 RESID 13 (V): C 174.516 174.516 173.380 1.136 RESID 13 (V): CA 58.807 58.807 60.062 -1.254 RESID 13 (V): CB 36.367 36.367 35.230 1.137 RESID 13 (V): H 8.766 8.766 8.127 0.639 RESID 14 (S): N 115.027 115.027 115.095 -0.068 RESID 14 (S): HA 5.343 5.343 4.964 0.379 RESID 14 (S): C 173.422 173.422 172.684 0.738 RESID 14 (S): CA 57.514 57.514 56.590 0.924 RESID 14 (S): CB 64.921 64.921 64.386 0.535 RESID 14 (S): H 8.811 8.811 8.199 0.612 RESID 15 (A): N 125.480 125.480 128.839 -3.359 RESID 15 (A): HA 5.149 5.149 5.552 -0.403 RESID 15 (A): C 175.845 175.845 176.415 -0.570 RESID 15 (A): CA 50.674 50.674 49.434 1.240 RESID 15 (A): CB 23.037 23.037 21.821 1.216 RESID 15 (A): H 9.245 9.245 8.743 0.502 RESID 16 (K): N 123.289 123.289 123.963 -0.674 RESID 16 (K): HA 4.058 4.058 4.426 -0.368 RESID 16 (K): C 175.747 175.747 174.849 0.898 RESID 16 (K): CA 56.763 56.763 56.830 -0.067 RESID 16 (K): CB 32.022 32.022 33.372 -1.350 RESID 16 (K): H 8.784 8.784 8.383 0.401 RESID 17 (Y): N 127.536 127.536 122.582 4.954 RESID 17 (Y): HA 4.459 4.459 4.687 -0.228 RESID 17 (Y): C 175.738 175.738 175.313 0.425 RESID 17 (Y): CA 57.345 57.345 58.028 -0.683 RESID 17 (Y): CB 40.396 40.396 40.378 0.018 RESID 17 (Y): H 8.920 8.920 9.006 -0.086 RESID 18 (R): N 125.391 125.391 125.002 0.389 RESID 18 (R): HA 3.540 3.540 4.040 -0.500 RESID 18 (R): CA 56.973 56.973 56.319 0.654 RESID 18 (R): CB 27.470 27.470 28.708 -1.238 RESID 18 (R): H 8.862 8.862 9.211 -0.349 RESID 19 (G): N 103.803 103.803 102.174 1.629 RESID 19 (G): C 173.241 173.241 173.366 -0.125 RESID 19 (G): CA 45.555 45.555 44.675 0.880 RESID 19 (G): H 8.421 8.421 8.304 0.117 RESID 20 (A): N 123.345 123.345 124.743 -1.398 RESID 20 (A): HA 4.679 4.679 4.479 0.200 RESID 20 (A): C 175.925 175.925 175.443 0.482 RESID 20 (A): CA 50.596 50.596 50.477 0.119 RESID 20 (A): CB 21.842 21.842 20.852 0.990 RESID 20 (A): H 7.628 7.628 7.299 0.329 RESID 21 (F): N 120.481 120.481 120.027 0.454 RESID 21 (F): HA 4.683 4.683 5.580 -0.897 RESID 21 (F): C 176.534 176.534 175.449 1.085 RESID 21 (F): CA 59.640 59.640 54.266 5.374 RESID 21 (F): CB 39.526 39.526 40.733 -1.208 RESID 21 (F): H 8.825 8.825 7.492 1.333 RESID 22 (C): N 123.407 123.407 121.761 1.646 RESID 22 (C): HA 4.933 4.933 4.956 -0.023 RESID 22 (C): C 173.442 173.442 174.765 -1.323 RESID 22 (C): CA 57.948 57.948 55.921 2.027 RESID 22 (C): CB 31.796 31.796 30.802 0.994 RESID 22 (C): H 9.190 9.190 9.390 -0.200 RESID 23 (E): N 122.584 122.584 125.847 -3.263 RESID 23 (E): HA 4.669 4.669 4.119 0.550 RESID 23 (E): C 175.777 175.777 175.123 0.654 RESID 23 (E): CA 57.336 57.336 57.735 -0.399 RESID 23 (E): CB 30.404 30.404 30.055 0.349 RESID 23 (E): H 8.859 8.859 9.013 -0.154 RESID 24 (A): N 124.260 124.260 125.270 -1.010 RESID 24 (A): HA 4.774 4.774 5.160 -0.386 RESID 24 (A): C 175.597 175.597 174.988 0.609 RESID 24 (A): CA 50.732 50.732 51.581 -0.849 RESID 24 (A): CB 23.122 23.122 23.589 -0.467 RESID 24 (A): H 9.028 9.028 9.086 -0.058 RESID 25 (K): N 117.881 117.881 119.550 -1.669 RESID 25 (K): HA 5.198 5.198 4.786 0.412 RESID 25 (K): C 177.312 177.312 176.381 0.931 RESID 25 (K): CA 54.473 54.473 53.325 1.148 RESID 25 (K): CB 36.623 36.623 35.237 1.386 RESID 25 (K): H 7.775 7.775 8.234 -0.459 RESID 26 (I): N 121.381 121.381 127.884 -6.503 RESID 26 (I): HA 3.931 3.931 3.969 -0.038 RESID 26 (I): C 175.564 175.564 175.726 -0.162 RESID 26 (I): CA 63.218 63.218 63.167 0.051 RESID 26 (I): CB 37.161 37.161 36.483 0.678 RESID 26 (I): H 8.263 8.263 8.396 -0.133 RESID 27 (K): N 133.622 133.622 129.407 4.215 RESID 27 (K): HA 4.507 4.507 4.424 0.083 RESID 27 (K): C 175.345 175.345 176.007 -0.662 RESID 27 (K): CA 57.910 57.910 56.792 1.118 RESID 27 (K): CB 35.390 35.390 34.203 1.187 RESID 27 (K): H 9.789 9.789 9.223 0.566 RESID 28 (T): N 111.411 111.411 113.411 -2.000 RESID 28 (T): HA 4.619 4.619 4.620 -0.001 RESID 28 (T): C 172.160 172.160 172.207 -0.047 RESID 28 (T): CA 61.408 61.408 61.331 0.077 RESID 28 (T): CB 72.257 72.257 72.590 -0.332 RESID 28 (T): H 7.752 7.752 7.704 0.048 RESID 29 (V): N 124.542 124.542 120.768 3.774 RESID 29 (V): HA 4.519 4.519 4.960 -0.441 RESID 29 (V): C 175.001 175.001 174.158 0.843 RESID 29 (V): CA 61.426 61.426 61.248 0.178 RESID 29 (V): CB 35.360 35.360 35.865 -0.505 RESID 29 (V): H 8.951 8.951 8.425 0.526 RESID 30 (K): N 130.131 130.131 128.289 1.842 RESID 30 (K): HA 4.634 4.634 4.703 -0.069 RESID 30 (K): C 175.253 175.253 174.819 0.434 RESID 30 (K): CA 54.549 54.549 55.048 -0.499 RESID 30 (K): CB 32.410 32.410 34.313 -1.903 RESID 30 (K): H 8.570 8.570 8.868 -0.298 RESID 31 (R): N 127.465 127.465 124.433 3.032 RESID 31 (R): HA 4.017 4.017 4.383 -0.366 RESID 31 (R): C 176.421 176.421 174.848 1.573 RESID 31 (R): CA 56.724 56.724 55.871 0.853 RESID 31 (R): CB 31.226 31.226 29.599 1.627 RESID 31 (R): H 8.595 8.595 8.574 0.021 RESID 32 (L): N 131.059 131.059 123.239 7.820 RESID 32 (L): HA 4.359 4.359 4.718 -0.359 RESID 32 (L): C 173.077 173.077 174.902 -1.825 RESID 32 (L): CA 56.637 56.637 52.390 4.247 RESID 32 (L): CB 43.333 43.333 45.535 -2.202 RESID 32 (L): H 8.616 8.616 8.399 0.217 RESID 33 (V): N 127.121 127.121 117.970 9.151 RESID 33 (V): HA 4.791 4.791 4.377 0.414 RESID 33 (V): C 175.123 175.123 175.416 -0.293 RESID 33 (V): CA 60.656 60.656 60.976 -0.320 RESID 33 (V): CB 34.205 34.205 34.130 0.075 RESID 33 (V): H 9.038 9.038 8.412 0.626 RESID 34 (K): N 125.690 125.690 128.237 -2.547 RESID 34 (K): HA 4.660 4.660 4.439 0.221 RESID 34 (K): C 175.669 175.669 175.804 -0.135 RESID 34 (K): CA 55.187 55.187 56.367 -1.180 RESID 34 (K): CB 33.157 33.157 31.967 1.190 RESID 34 (K): H 8.960 8.960 9.088 -0.128 RESID 35 (V): N 127.084 127.084 126.613 0.471 RESID 35 (V): HA 4.491 4.491 4.554 -0.063 RESID 35 (V): C 174.080 174.080 175.629 -1.549 RESID 35 (V): CA 61.135 61.135 62.045 -0.910 RESID 35 (V): CB 33.020 33.020 32.643 0.377 RESID 35 (V): H 9.319 9.319 9.120 0.199 RESID 36 (K): N 129.421 129.421 128.459 0.962 RESID 36 (K): HA 5.168 5.168 4.919 0.249 RESID 36 (K): C 176.206 176.206 175.666 0.540 RESID 36 (K): CA 55.380 55.380 55.433 -0.053 RESID 36 (K): CB 34.432 34.432 34.276 0.156 RESID 36 (K): H 8.975 8.975 9.195 -0.220 RESID 37 (V): N 120.090 120.090 119.604 0.486 RESID 37 (V): HA 5.317 5.317 5.184 0.133 RESID 37 (V): C 173.716 173.716 173.713 0.003 RESID 37 (V): CA 58.133 58.133 60.270 -2.137 RESID 37 (V): CB 35.047 35.047 35.469 -0.422 RESID 37 (V): H 9.242 9.242 9.088 0.154 RESID 38 (L): N 123.377 123.377 124.351 -0.974 RESID 38 (L): HA 4.953 4.953 5.175 -0.222 RESID 38 (L): C 177.236 177.236 175.636 1.600 RESID 38 (L): CA 53.150 53.150 52.900 0.250 RESID 38 (L): CB 43.907 43.907 45.033 -1.126 RESID 38 (L): H 8.949 8.949 8.836 0.113 RESID 39 (L): N 127.652 127.652 129.293 -1.641 RESID 39 (L): HA 4.376 4.376 4.159 0.217 RESID 39 (L): C 177.898 177.898 176.857 1.041 RESID 39 (L): CA 55.332 55.332 55.775 -0.443 RESID 39 (L): CB 40.695 40.695 41.693 -0.998 RESID 39 (L): H 9.341 9.341 8.675 0.666 RESID 40 (K): N 124.530 124.530 124.751 -0.221 RESID 40 (K): HA 4.022 4.022 4.058 -0.036 RESID 40 (K): C 179.076 179.076 178.011 1.065 RESID 40 (K): CA 58.786 58.786 58.443 0.343 RESID 40 (K): CB 32.793 32.793 32.284 0.509 RESID 40 (K): H 8.173 8.173 8.546 -0.373 RESID 41 (Q): N 116.335 116.335 119.364 -3.029 RESID 41 (Q): HA 4.078 4.078 4.238 -0.160 RESID 41 (Q): C 177.007 177.007 177.577 -0.570 RESID 41 (Q): CA 58.678 58.678 58.013 0.665 RESID 41 (Q): CB 28.351 28.351 28.875 -0.523 RESID 41 (Q): H 9.138 9.138 8.204 0.934 RESID 42 (D): N 113.539 113.539 116.707 -3.168 RESID 42 (D): HA 4.683 4.683 4.610 0.073 RESID 42 (D): C 175.950 175.950 175.687 0.263 RESID 42 (D): CA 53.303 53.303 54.317 -1.014 RESID 42 (D): CB 41.909 41.909 40.780 1.129 RESID 42 (D): H 7.208 7.208 8.202 -0.994 RESID 43 (N): N 115.502 115.502 114.882 0.620 RESID 43 (N): HA 4.483 4.483 4.439 0.044 RESID 43 (N): C 174.656 174.656 174.046 0.610 RESID 43 (N): CA 54.722 54.722 53.964 0.758 RESID 43 (N): CB 38.143 38.143 37.632 0.511 RESID 43 (N): H 8.179 8.179 8.253 -0.074 RESID 44 (T): N 109.395 109.395 108.429 0.966 RESID 44 (T): HA 4.530 4.530 4.361 0.169 RESID 44 (T): C 173.736 173.736 173.862 -0.126 RESID 44 (T): CA 61.091 61.091 62.089 -0.998 RESID 44 (T): CB 71.334 71.334 69.841 1.493 RESID 44 (T): H 7.697 7.697 7.680 0.017 RESID 45 (T): N 114.476 114.476 114.448 0.028 RESID 45 (T): HA 5.573 5.573 5.099 0.474 RESID 45 (T): C 175.019 175.019 173.371 1.648 RESID 45 (T): CA 60.827 60.827 61.261 -0.434 RESID 45 (T): CB 71.075 71.075 72.295 -1.220 RESID 45 (T): H 8.395 8.395 8.233 0.162 RESID 46 (Q): N 122.621 122.621 119.900 2.721 RESID 46 (Q): HA 4.631 4.631 4.758 -0.127 RESID 46 (Q): C 172.975 172.975 173.320 -0.345 RESID 46 (Q): CA 54.370 54.370 54.858 -0.489 RESID 46 (Q): CB 32.553 32.553 31.982 0.571 RESID 46 (Q): H 8.816 8.816 9.248 -0.432 RESID 47 (L): N 125.035 125.035 123.117 1.918 RESID 47 (L): HA 5.190 5.190 4.898 0.292 RESID 47 (L): C 176.525 176.525 174.919 1.606 RESID 47 (L): CA 53.818 53.818 55.055 -1.237 RESID 47 (L): CB 43.173 43.173 43.584 -0.411 RESID 47 (L): H 8.578 8.578 8.522 0.056 RESID 48 (V): N 120.214 120.214 120.107 0.107 RESID 48 (V): HA 4.839 4.839 4.716 0.123 RESID 48 (V): C 174.721 174.721 174.184 0.537 RESID 48 (V): CA 58.835 58.835 59.307 -0.472 RESID 48 (V): CB 35.456 35.456 35.601 -0.145 RESID 48 (V): H 9.217 9.217 8.207 1.010 RESID 49 (Q): N 118.650 118.650 118.137 0.513 RESID 49 (Q): HA 5.185 5.185 4.432 0.753 RESID 49 (Q): C 177.905 177.905 176.886 1.019 RESID 49 (Q): CA 54.900 54.900 56.349 -1.449 RESID 49 (Q): CB 30.656 30.656 29.692 0.964 RESID 49 (Q): H 8.352 8.352 8.533 -0.181 RESID 50 (D): N 119.627 119.627 118.080 1.547 RESID 50 (D): HA 3.992 3.992 4.403 -0.411 RESID 50 (D): C 176.538 176.538 176.298 0.240 RESID 50 (D): CA 57.977 57.977 55.733 2.244 RESID 50 (D): CB 40.901 40.901 40.283 0.618 RESID 50 (D): H 8.740 8.740 8.384 0.356 RESID 51 (D): N 116.688 116.688 117.556 -0.868 RESID 51 (D): HA 4.560 4.560 4.497 0.063 RESID 51 (D): C 177.172 177.172 177.433 -0.261 RESID 51 (D): CA 55.237 55.237 56.830 -1.593 RESID 51 (D): CB 39.358 39.358 41.391 -2.033 RESID 51 (D): H 8.275 8.275 8.503 -0.228 RESID 52 (Q): N 117.840 117.840 116.709 1.131 RESID 52 (Q): HA 4.450 4.450 4.340 0.110 RESID 52 (Q): C 174.622 174.622 176.849 -2.227 RESID 52 (Q): CA 55.221 55.221 56.328 -1.107 RESID 52 (Q): CB 29.899 29.899 29.207 0.692 RESID 52 (Q): H 8.115 8.115 7.684 0.431 RESID 53 (V): N 118.882 118.882 119.306 -0.424 RESID 53 (V): HA 4.597 4.597 4.546 0.051 RESID 53 (V): C 174.935 174.935 175.457 -0.522 RESID 53 (V): CA 61.655 61.655 60.893 0.762 RESID 53 (V): CB 33.940 33.940 33.209 0.731 RESID 53 (V): H 7.610 7.610 7.356 0.254 RESID 54 (K): N 128.246 128.246 125.621 2.625 RESID 54 (K): HA 4.731 4.731 4.548 0.183 RESID 54 (K): C 175.345 175.345 175.812 -0.467 RESID 54 (K): CA 55.359 55.359 54.137 1.222 RESID 54 (K): CB 33.828 33.828 31.867 1.961 RESID 54 (K): H 9.315 9.315 8.925 0.390 RESID 55 (G): N 116.407 116.407 112.625 3.782 RESID 55 (G): C 178.270 178.270 171.865 6.405 RESID 55 (G): CA 43.534 43.534 44.619 -1.085 RESID 55 (G): H 8.407 8.407 7.788 0.619 RESID 56 (P): HA 4.273 4.273 4.321 -0.048 RESID 56 (P): C 175.591 175.591 176.319 -0.728 RESID 56 (P): CA 62.441 62.441 62.607 -0.166 RESID 56 (P): CB 32.222 32.222 32.467 -0.244 RESID 57 (L): N 119.970 119.970 122.422 -2.452 RESID 57 (L): HA 4.270 4.270 4.530 -0.260 RESID 57 (L): C 175.091 175.091 175.734 -0.643 RESID 57 (L): CA 52.372 52.372 54.237 -1.865 RESID 57 (L): CB 39.873 39.873 41.452 -1.579 RESID 57 (L): H 8.168 8.168 8.365 -0.197 RESID 58 (R): N 123.115 123.115 123.603 -0.488 RESID 58 (R): HA 4.490 4.490 4.578 -0.088 RESID 58 (R): C 174.954 174.954 174.877 0.077 RESID 58 (R): CA 54.351 54.351 54.936 -0.585 RESID 58 (R): CB 33.535 33.535 33.355 0.180 RESID 58 (R): H 7.273 7.273 7.975 -0.702 RESID 59 (V): N 125.715 125.715 126.118 -0.403 RESID 59 (V): HA 3.262 3.262 3.610 -0.348 RESID 59 (V): C 177.394 177.394 176.799 0.595 RESID 59 (V): CA 66.212 66.212 64.907 1.305 RESID 59 (V): CB 30.977 30.977 31.821 -0.844 RESID 59 (V): H 9.002 9.002 8.675 0.327 RESID 60 (G): N 116.635 116.635 115.874 0.761 RESID 60 (G): C 173.529 173.529 174.004 -0.475 RESID 60 (G): CA 44.744 44.744 44.727 0.017 RESID 60 (G): H 9.127 9.127 8.697 0.430 RESID 61 (A): N 122.930 122.930 123.265 -0.335 RESID 61 (A): HA 4.298 4.298 4.644 -0.346 RESID 61 (A): C 176.220 176.220 176.307 -0.087 RESID 61 (A): CA 52.556 52.556 50.611 1.945 RESID 61 (A): CB 20.509 20.509 20.565 -0.056 RESID 61 (A): H 7.979 7.979 8.269 -0.290 RESID 62 (I): N 120.945 120.945 120.699 0.246 RESID 62 (I): HA 4.779 4.779 4.707 0.072 RESID 62 (I): C 176.655 176.655 176.558 0.097 RESID 62 (I): CA 60.922 60.922 60.169 0.753 RESID 62 (I): CB 37.380 37.380 36.017 1.363 RESID 62 (I): H 8.031 8.031 8.326 -0.295 RESID 63 (V): N 121.115 121.115 122.120 -1.005 RESID 63 (V): HA 4.956 4.956 4.742 0.214 RESID 63 (V): C 174.534 174.534 174.240 0.294 RESID 63 (V): CA 58.974 58.974 58.934 0.040 RESID 63 (V): CB 35.771 35.771 35.180 0.591 RESID 63 (V): H 9.167 9.167 8.971 0.196 RESID 64 (E): N 117.558 117.558 118.485 -0.927 RESID 64 (E): HA 5.289 5.289 5.454 -0.165 RESID 64 (E): C 176.187 176.187 175.727 0.460 RESID 64 (E): CA 54.543 54.543 54.792 -0.249 RESID 64 (E): CB 33.620 33.620 33.576 0.044 RESID 64 (E): H 8.377 8.377 8.102 0.275 RESID 65 (T): N 115.975 115.975 116.791 -0.816 RESID 65 (T): HA 5.450 5.450 4.869 0.581 RESID 65 (T): C 173.105 173.105 174.046 -0.941 RESID 65 (T): CA 59.430 59.430 59.822 -0.392 RESID 65 (T): CB 71.112 71.112 70.904 0.208 RESID 65 (T): H 9.359 9.359 8.999 0.360 RESID 66 (R): N 127.021 127.021 127.385 -0.364 RESID 66 (R): HA 4.152 4.152 3.944 0.208 RESID 66 (R): C 177.079 177.079 176.420 0.659 RESID 66 (R): CA 56.124 56.124 56.772 -0.648 RESID 66 (R): CB 30.922 30.922 30.814 0.109 RESID 66 (R): H 8.548 8.548 8.461 0.087 RESID 67 (T): N 117.840 117.840 117.887 -0.047 RESID 67 (T): HA 4.632 4.632 4.615 0.017 RESID 67 (T): C 177.214 177.214 174.886 2.328 RESID 67 (T): CA 60.808 60.808 60.038 0.770 RESID 67 (T): CB 70.595 70.595 71.162 -0.567 RESID 67 (T): H 8.534 8.534 8.576 -0.042 RESID 68 (S): HA 3.956 3.956 4.228 -0.272 RESID 68 (S): C 175.134 175.134 175.791 -0.657 RESID 68 (S): CA 61.543 61.543 60.806 0.737 RESID 68 (S): CB 62.934 62.934 62.953 -0.019 RESID 69 (D): N 118.728 118.728 118.698 0.030 RESID 69 (D): HA 4.650 4.650 4.535 0.115 RESID 69 (D): C 177.078 177.078 176.945 0.133 RESID 69 (D): CA 53.419 53.419 54.459 -1.040 RESID 69 (D): CB 40.220 40.220 40.936 -0.716 RESID 69 (D): H 7.901 7.901 8.164 -0.263 RESID 70 (G): N 108.573 108.573 106.884 1.689 RESID 70 (G): C 174.047 174.047 174.437 -0.390 RESID 70 (G): CA 45.067 45.067 44.674 0.393 RESID 70 (G): H 8.142 8.142 7.584 0.558 RESID 71 (S): N 117.024 117.024 116.676 0.348 RESID 71 (S): HA 4.469 4.469 4.619 -0.150 RESID 71 (S): C 173.326 173.326 172.938 0.388 RESID 71 (S): CA 57.966 57.966 58.106 -0.140 RESID 71 (S): CB 64.150 64.150 64.492 -0.342 RESID 71 (S): H 7.995 7.995 7.762 0.233 RESID 72 (F): N 120.403 120.403 116.804 3.599 RESID 72 (F): HA 5.276 5.276 5.451 -0.175 RESID 72 (F): C 176.392 176.392 175.686 0.706 RESID 72 (F): CA 57.829 57.829 56.906 0.923 RESID 72 (F): CB 41.489 41.489 42.015 -0.526 RESID 72 (F): H 8.827 8.827 8.303 0.524 RESID 73 (Q): N 119.800 119.800 120.239 -0.439 RESID 73 (Q): HA 4.887 4.887 4.686 0.201 RESID 73 (Q): C 174.916 174.916 174.707 0.209 RESID 73 (Q): CA 53.657 53.657 54.466 -0.809 RESID 73 (Q): CB 32.657 32.657 33.582 -0.925 RESID 73 (Q): H 9.081 9.081 9.197 -0.116 RESID 74 (E): N 122.621 122.621 126.388 -3.767 RESID 74 (E): HA 4.773 4.773 4.657 0.116 RESID 74 (E): C 176.401 176.401 175.214 1.187 RESID 74 (E): CA 57.412 57.412 57.061 0.351 RESID 74 (E): CB 31.253 31.253 30.446 0.807 RESID 74 (E): H 8.825 8.825 8.853 -0.028 RESID 75 (A): N 127.763 127.763 127.936 -0.173 RESID 75 (A): HA 5.175 5.175 4.832 0.343 RESID 75 (A): C 174.160 174.160 175.104 -0.944 RESID 75 (A): CA 50.978 50.978 50.013 0.966 RESID 75 (A): CB 24.503 24.503 23.107 1.396 RESID 75 (A): H 9.324 9.324 9.002 0.322 RESID 76 (I): N 118.335 118.335 117.930 0.405 RESID 76 (I): HA 5.222 5.222 5.235 -0.013 RESID 76 (I): C 177.150 177.150 176.158 0.992 RESID 76 (I): CA 59.117 59.117 59.412 -0.295 RESID 76 (I): CB 41.890 41.890 40.166 1.724 RESID 76 (I): H 8.649 8.649 7.892 0.757 RESID 77 (I): N 124.619 124.619 125.431 -0.812 RESID 77 (I): HA 4.098 4.098 4.551 -0.453 RESID 77 (I): C 176.739 176.739 176.844 -0.105 RESID 77 (I): CA 63.987 63.987 62.803 1.184 RESID 77 (I): CB 37.024 37.024 37.785 -0.761 RESID 77 (I): H 8.349 8.349 8.719 -0.370 RESID 78 (S): N 126.780 126.780 122.521 4.259 RESID 78 (S): HA 4.699 4.699 4.476 0.223 RESID 78 (S): C 174.118 174.118 173.355 0.763 RESID 78 (S): CA 58.907 58.907 58.606 0.301 RESID 78 (S): CB 64.727 64.727 64.186 0.541 RESID 78 (S): H 9.710 9.710 9.163 0.547 RESID 79 (K): N 121.177 121.177 118.922 2.255 RESID 79 (K): HA 4.382 4.382 4.586 -0.204 RESID 79 (K): C 173.010 173.010 174.103 -1.093 RESID 79 (K): CA 56.673 56.673 55.444 1.229 RESID 79 (K): CB 36.865 36.865 36.139 0.726 RESID 79 (K): H 7.868 7.868 7.755 0.113 RESID 80 (L): N 125.102 125.102 123.140 1.962 RESID 80 (L): HA 5.026 5.026 5.450 -0.424 RESID 80 (L): C 175.819 175.819 176.636 -0.817 RESID 80 (L): CA 54.106 54.106 53.424 0.682 RESID 80 (L): CB 45.553 45.553 42.005 3.549 RESID 80 (L): H 8.692 8.692 8.492 0.200 RESID 81 (T): N 118.106 118.106 116.184 1.922 RESID 81 (T): HA 4.546 4.546 4.593 -0.047 RESID 81 (T): C 173.018 173.018 174.241 -1.223 RESID 81 (T): CA 61.754 61.754 60.543 1.211 RESID 81 (T): CB 71.851 71.851 70.720 1.131 RESID 81 (T): H 8.750 8.750 9.046 -0.296 RESID 82 (D): N 126.599 126.599 127.905 -1.306 RESID 82 (D): HA 4.840 4.840 4.355 0.485 RESID 82 (D): CA 54.829 54.829 55.611 -0.782 RESID 82 (D): CB 39.634 39.634 41.708 -2.074 RESID 82 (D): H 9.339 9.339 8.841 0.498 RESID 83 (A): N 136.152 136.152 127.696 8.456 RESID 83 (A): HA 4.680 4.680 4.744 -0.064 RESID 83 (A): C 176.560 176.560 176.221 0.339 RESID 83 (A): CA 50.776 50.776 52.455 -1.679 RESID 83 (A): CB 18.906 18.906 20.636 -1.730 RESID 83 (A): H 9.113 9.113 8.556 0.557 RESID 84 (S): N 116.369 116.369 113.623 2.746 RESID 84 (S): HA 4.475 4.475 4.256 0.219 RESID 84 (S): C 173.808 173.808 173.179 0.629 RESID 84 (S): CA 59.766 59.766 59.739 0.027 RESID 84 (S): CB 63.351 63.351 62.816 0.534 RESID 84 (S): H 8.317 8.317 8.365 -0.048 RESID 85 (W): N 119.723 119.723 125.246 -5.523 RESID 85 (W): HA 4.799 4.799 4.498 0.301 RESID 85 (W): C 175.608 175.608 174.132 1.476 RESID 85 (W): CA 56.558 56.558 56.727 -0.169 RESID 85 (W): CB 31.865 31.865 32.364 -0.499 RESID 85 (W): H 8.077 8.077 8.011 0.066 RESID 86 (Y): N 124.309 124.309 121.828 2.481 RESID 86 (Y): HA 4.992 4.992 5.588 -0.596 RESID 86 (Y): CA 57.639 57.639 54.560 3.079 RESID 86 (Y): CB 40.742 40.742 40.303 0.439 RESID 86 (Y): H 9.610 9.610 8.035 1.575 RESID 87 (T): N 122.657 122.657 119.243 3.414 RESID 87 (T): HA 5.310 5.310 4.938 0.372 RESID 87 (T): C 174.290 174.290 174.238 0.052 RESID 87 (T): CA 62.660 62.660 61.500 1.160 RESID 87 (T): CB 68.822 68.822 69.677 -0.855 RESID 87 (T): H 9.325 9.325 9.137 0.188 RESID 88 (V): N 123.613 123.613 123.377 0.236 RESID 88 (V): HA 5.083 5.083 5.042 0.041 RESID 88 (V): C 172.726 172.726 174.661 -1.935 RESID 88 (V): CA 58.071 58.071 58.649 -0.578 RESID 88 (V): CB 33.404 33.404 33.843 -0.438 RESID 88 (V): H 9.442 9.442 8.508 0.934 RESID 89 (V): N 119.286 119.286 116.389 2.897 RESID 89 (V): HA 4.918 4.918 4.617 0.301 RESID 89 (V): C 176.176 176.176 176.253 -0.077 RESID 89 (V): CA 59.360 59.360 60.766 -1.406 RESID 89 (V): CB 34.782 34.782 35.154 -0.372 RESID 89 (V): H 8.435 8.435 7.834 0.601 RESID 90 (F): N 127.934 127.934 123.142 4.792 RESID 90 (F): HA 4.747 4.747 5.109 -0.362 RESID 90 (F): C 177.731 177.731 177.324 0.407 RESID 90 (F): CA 58.065 58.065 55.645 2.420 RESID 90 (F): CB 40.317 40.317 39.445 0.872 RESID 90 (F): H 8.735 8.735 8.774 -0.040 RESID 91 (D): N 121.603 121.603 118.421 3.182 RESID 91 (D): HA 4.357 4.357 4.442 -0.085 RESID 91 (D): CA 57.471 57.471 56.017 1.454 RESID 91 (D): CB 40.659 40.659 40.443 0.216 RESID 91 (D): H 9.276 9.276 8.899 0.377 RESID 92 (D): N 116.273 116.273 119.084 -2.811 RESID 92 (D): HA 4.574 4.574 4.649 -0.075 RESID 92 (D): C 177.618 177.618 177.034 0.584 RESID 92 (D): CA 53.476 53.476 54.626 -1.150 RESID 92 (D): CB 40.128 40.128 41.562 -1.434 RESID 92 (D): H 8.018 8.018 8.210 -0.192 RESID 93 (G): N 109.042 109.042 107.904 1.138 RESID 93 (G): C 174.406 174.406 173.470 0.936 RESID 93 (G): CA 45.053 45.053 44.719 0.334 RESID 93 (G): H 8.347 8.347 7.467 0.880 RESID 94 (D): N 123.182 123.182 121.124 2.058 RESID 94 (D): HA 4.702 4.702 4.586 0.116 RESID 94 (D): C 174.620 174.620 174.292 0.328 RESID 94 (D): CA 54.745 54.745 54.040 0.705 RESID 94 (D): CB 41.303 41.303 41.686 -0.383 RESID 94 (D): H 8.274 8.274 8.092 0.182 RESID 95 (E): N 118.149 118.149 122.453 -4.304 RESID 95 (E): HA 5.786 5.786 4.810 0.976 RESID 95 (E): C 177.640 177.640 174.987 2.653 RESID 95 (E): CA 54.231 54.231 54.457 -0.226 RESID 95 (E): CB 33.865 33.865 32.649 1.216 RESID 95 (E): H 8.387 8.387 8.326 0.061 RESID 96 (R): N 119.834 119.834 123.992 -4.158 RESID 96 (R): HA 4.865 4.865 4.812 0.053 RESID 96 (R): C 174.721 174.721 175.253 -0.532 RESID 96 (R): CA 54.026 54.026 54.485 -0.459 RESID 96 (R): CB 35.178 35.178 34.677 0.501 RESID 96 (R): H 8.519 8.519 8.322 0.197 RESID 97 (T): N 120.385 120.385 117.386 2.999 RESID 97 (T): HA 5.441 5.441 4.580 0.861 RESID 97 (T): C 174.023 174.023 174.629 -0.606 RESID 97 (T): CA 62.804 62.804 61.920 0.884 RESID 97 (T): CB 69.487 69.487 68.842 0.645 RESID 97 (T): H 9.008 9.008 8.448 0.560 RESID 98 (L): N 128.226 128.226 121.392 6.834 RESID 98 (L): HA 5.190 5.190 4.827 0.363 RESID 98 (L): C 175.844 175.844 174.715 1.129 RESID 98 (L): CA 53.907 53.907 53.842 0.066 RESID 98 (L): CB 47.907 47.907 45.458 2.449 RESID 98 (L): H 9.703 9.703 8.296 1.407 RESID 99 (R): N 118.418 118.418 119.442 -1.024 RESID 99 (R): HA 4.618 4.618 3.833 0.785 RESID 99 (R): C 178.108 178.108 177.733 0.375 RESID 99 (R): CA 53.416 53.416 55.320 -1.904 RESID 99 (R): CB 31.262 31.262 30.354 0.908 RESID 99 (R): H 8.681 8.681 8.085 0.596 RESID 100 (R): N 120.566 120.566 120.997 -0.431 RESID 100 (R): HA 3.835 3.835 4.014 -0.179 RESID 100 (R): C 177.729 177.729 177.703 0.026 RESID 100 (R): CA 57.899 57.899 59.251 -1.352 RESID 100 (R): CB 30.214 30.214 29.862 0.352 RESID 100 (R): H 9.952 9.952 8.728 1.224 RESID 101 (T): N 102.896 102.896 110.667 -7.771 RESID 101 (T): HA 4.283 4.283 4.115 0.168 RESID 101 (T): C 176.169 176.169 174.849 1.320 RESID 101 (T): CA 62.961 62.961 64.892 -1.931 RESID 101 (T): CB 68.563 68.563 68.172 0.391 RESID 101 (T): H 7.420 7.420 8.092 -0.672 RESID 102 (S): N 116.855 116.855 116.136 0.719 RESID 102 (S): HA 4.762 4.762 4.974 -0.212 RESID 102 (S): C 171.856 171.856 172.583 -0.727 RESID 102 (S): CA 59.275 59.275 58.138 1.137 RESID 102 (S): CB 64.945 64.945 63.036 1.909 RESID 102 (S): H 7.882 7.882 7.481 0.401 RESID 103 (L): N 119.286 119.286 118.415 0.871 RESID 103 (L): HA 5.201 5.201 4.636 0.565 RESID 103 (L): C 175.980 175.980 174.725 1.255 RESID 103 (L): CA 53.449 53.449 52.431 1.018 RESID 103 (L): CB 44.727 44.727 45.719 -0.992 RESID 103 (L): H 7.947 7.947 7.607 0.340 RESID 104 (C): N 118.960 118.960 119.134 -0.174 RESID 104 (C): HA 4.819 4.819 4.353 0.466 RESID 104 (C): C 174.284 174.284 174.372 -0.088 RESID 104 (C): CA 57.106 57.106 56.593 0.513 RESID 104 (C): CB 29.803 29.803 25.981 3.822 RESID 104 (C): H 8.863 8.863 8.087 0.776 RESID 105 (L): N 125.715 125.715 121.590 4.125 RESID 105 (L): HA 4.404 4.404 4.130 0.274 RESID 105 (L): CA 55.000 55.000 55.954 -0.954 RESID 105 (L): CB 41.900 41.900 42.940 -1.040 RESID 105 (L): H 8.968 8.968 7.698 1.270 RESID 106 (K): HA 4.301 4.301 4.080 0.221 RESID 106 (K): C 177.339 177.339 177.836 -0.497 RESID 106 (K): CA 57.712 57.712 58.637 -0.925 RESID 106 (K): CB 32.441 32.441 32.250 0.191 RESID 107 (G): N 111.957 111.957 105.357 6.600 RESID 107 (G): C 174.140 174.140 173.104 1.036 RESID 107 (G): CA 45.157 45.157 44.160 0.997 RESID 107 (G): H 8.643 8.643 8.104 0.539 RESID 108 (E): N 120.090 120.090 120.626 -0.536 RESID 108 (E): HA 4.318 4.318 4.420 -0.102 RESID 108 (E): C 176.354 176.354 176.200 0.154 RESID 108 (E): CA 56.101 56.101 56.221 -0.120 RESID 108 (E): CB 30.579 30.579 30.932 -0.353 RESID 108 (E): H 8.158 8.158 7.362 0.796 RESID 109 (R): N 122.003 122.003 123.499 -1.496 RESID 109 (R): C 175.731 175.731 175.023 0.708 RESID 109 (R): CA 55.916 55.916 54.910 1.006 RESID 109 (R): CB 30.635 30.635 32.604 -1.969 RESID 109 (R): H 8.510 8.510 8.522 -0.012 RESID 111 (F): HA 4.571 4.571 4.458 0.113 RESID 111 (F): C 175.276 175.276 173.879 1.397 RESID 111 (F): CA 57.593 57.593 58.316 -0.723 RESID 111 (F): CB 39.744 39.744 40.666 -0.922 RESID 112 (A): N 125.996 125.996 120.979 5.017 RESID 112 (A): HA 4.303 4.303 4.069 0.234 RESID 112 (A): C 177.575 177.575 175.352 2.223 RESID 112 (A): CA 52.392 52.392 52.997 -0.605 RESID 112 (A): CB 19.520 19.520 18.468 1.052 RESID 112 (A): H 8.391 8.391 8.126 0.265 RESID 113 (E): N 120.399 120.399 118.336 2.063 RESID 113 (E): HA 4.266 4.266 4.501 -0.235 RESID 113 (E): C 176.686 176.686 175.290 1.396 RESID 113 (E): CA 56.857 56.857 56.547 0.310 RESID 113 (E): CB 30.130 30.130 30.223 -0.093 RESID 113 (E): H 8.468 8.468 8.598 -0.130 RESID 114 (S): HA 4.353 4.353 4.755 -0.402 RESID 114 (S): C 174.525 174.525 174.930 -0.405 RESID 114 (S): CA 58.492 58.492 58.259 0.233 RESID 114 (S): CB 63.942 63.942 64.253 -0.311 RESID 115 (E): N 122.896 122.896 122.003 0.893 RESID 115 (E): HA 4.373 4.373 4.484 -0.111 RESID 115 (E): C 176.533 176.533 176.961 -0.428 RESID 115 (E): CA 56.720 56.720 57.230 -0.510 RESID 115 (E): CB 30.489 30.489 30.213 0.276 RESID 115 (E): H 8.501 8.501 8.866 -0.365 RESID 116 (T): N 115.874 115.874 117.167 -1.293 RESID 116 (T): HA 4.345 4.345 4.417 -0.072 RESID 116 (T): C 174.303 174.303 173.829 0.474 RESID 116 (T): CA 61.908 61.908 61.995 -0.086 RESID 116 (T): CB 69.782 69.782 69.269 0.512 RESID 116 (T): H 8.304 8.304 8.231 0.073 RESID 117 (L): N 125.712 125.712 122.452 3.260 RESID 117 (L): HA 4.360 4.360 4.060 0.300 RESID 117 (L): C 176.245 176.245 175.099 1.146 RESID 117 (L): CA 54.957 54.957 55.102 -0.145 RESID 117 (L): CB 42.448 42.448 42.047 0.401 RESID 117 (L): H 8.453 8.453 7.865 0.588 N HA C CA CB H RESID 3 (E): 4.206 -0.121 ----- 0.501 0.146 0.151 RESID 4 (P): ----- 0.154 ----- -1.326 0.130 ----- RESID 5 (A): ----- -0.510 -0.924 3.054 -0.325 ----- RESID 6 (Y): -8.994 0.420 -0.565 -3.605 2.666 -1.659 RESID 7 (L): 3.664 -0.247 0.497 -0.266 -1.365 1.361 RESID 8 (T): -5.185 0.152 3.886 -1.048 1.146 -1.110 RESID 9 (V): 1.784 -0.618 -0.354 2.559 0.324 0.379 RESID 10 (G): 0.875 ----- 0.059 -0.373 ----- 0.335 RESID 11 (T): -1.684 0.866 0.158 2.422 0.457 -0.096 RESID 12 (D): -0.037 0.337 -2.293 0.402 0.449 -0.039 RESID 13 (V): -3.942 0.532 1.136 -1.254 1.137 0.639 RESID 14 (S): -0.068 0.379 0.738 0.924 0.535 0.612 RESID 15 (A): -3.359 -0.403 -0.570 1.240 1.216 0.502 RESID 16 (K): -0.674 -0.368 0.898 -0.067 -1.350 0.401 RESID 17 (Y): 4.954 -0.228 0.425 -0.683 0.018 -0.086 RESID 18 (R): 0.389 -0.500 ----- 0.654 -1.238 -0.349 RESID 19 (G): 1.629 ----- -0.125 0.880 ----- 0.117 RESID 20 (A): -1.398 0.200 0.482 0.119 0.990 0.329 RESID 21 (F): 0.454 -0.897 1.085 5.374 -1.208 1.333 RESID 22 (C): 1.646 -0.023 -1.323 2.027 0.994 -0.200 RESID 23 (E): -3.263 0.550 0.654 -0.399 0.349 -0.154 RESID 24 (A): -1.010 -0.386 0.609 -0.849 -0.467 -0.058 RESID 25 (K): -1.669 0.412 0.931 1.148 1.386 -0.459 RESID 26 (I): -6.503 -0.038 -0.162 0.051 0.678 -0.133 RESID 27 (K): 4.215 0.083 -0.662 1.118 1.187 0.566 RESID 28 (T): -2.000 -0.001 -0.047 0.077 -0.332 0.048 RESID 29 (V): 3.774 -0.441 0.843 0.178 -0.505 0.526 RESID 30 (K): 1.842 -0.069 0.434 -0.499 -1.903 -0.298 RESID 31 (R): 3.032 -0.366 1.573 0.853 1.627 0.021 RESID 32 (L): 7.820 -0.359 -1.825 4.247 -2.202 0.217 RESID 33 (V): 9.151 0.414 -0.293 -0.320 0.075 0.626 RESID 34 (K): -2.547 0.221 -0.135 -1.180 1.190 -0.128 RESID 35 (V): 0.471 -0.063 -1.549 -0.910 0.377 0.199 RESID 36 (K): 0.962 0.249 0.540 -0.053 0.156 -0.220 RESID 37 (V): 0.486 0.133 0.003 -2.137 -0.422 0.154 RESID 38 (L): -0.974 -0.222 1.600 0.250 -1.126 0.113 RESID 39 (L): -1.641 0.217 1.041 -0.443 -0.998 0.666 RESID 40 (K): -0.221 -0.036 1.065 0.343 0.509 -0.373 RESID 41 (Q): -3.029 -0.160 -0.570 0.665 -0.523 0.934 RESID 42 (D): -3.168 0.073 0.263 -1.014 1.129 -0.994 RESID 43 (N): 0.620 0.044 0.610 0.758 0.511 -0.074 RESID 44 (T): 0.966 0.169 -0.126 -0.998 1.493 0.017 RESID 45 (T): 0.028 0.474 1.648 -0.434 -1.220 0.162 RESID 46 (Q): 2.721 -0.127 -0.345 -0.489 0.571 -0.432 RESID 47 (L): 1.918 0.292 1.606 -1.237 -0.411 0.056 RESID 48 (V): 0.107 0.123 0.537 -0.472 -0.145 1.010 RESID 49 (Q): 0.513 0.753 1.019 -1.449 0.964 -0.181 RESID 50 (D): 1.547 -0.411 0.240 2.244 0.618 0.356 RESID 51 (D): -0.868 0.063 -0.261 -1.593 -2.033 -0.228 RESID 52 (Q): 1.131 0.110 -2.227 -1.107 0.692 0.431 RESID 53 (V): -0.424 0.051 -0.522 0.762 0.731 0.254 RESID 54 (K): 2.625 0.183 -0.467 1.222 1.961 0.390 RESID 55 (G): 3.782 ----- 6.405 -1.085 ----- 0.619 RESID 56 (P): ----- -0.048 -0.728 -0.166 -0.244 ----- RESID 57 (L): -2.452 -0.260 -0.643 -1.865 -1.579 -0.197 RESID 58 (R): -0.488 -0.088 0.077 -0.585 0.180 -0.702 RESID 59 (V): -0.403 -0.348 0.595 1.305 -0.844 0.327 RESID 60 (G): 0.761 ----- -0.475 0.017 ----- 0.430 RESID 61 (A): -0.335 -0.346 -0.087 1.945 -0.056 -0.290 RESID 62 (I): 0.246 0.072 0.097 0.753 1.363 -0.295 RESID 63 (V): -1.005 0.214 0.294 0.040 0.591 0.196 RESID 64 (E): -0.927 -0.165 0.460 -0.249 0.044 0.275 RESID 65 (T): -0.816 0.581 -0.941 -0.392 0.208 0.360 RESID 66 (R): -0.364 0.208 0.659 -0.648 0.109 0.087 RESID 67 (T): -0.047 0.017 2.328 0.770 -0.567 -0.042 RESID 68 (S): ----- -0.272 -0.657 0.737 -0.019 ----- RESID 69 (D): 0.030 0.115 0.133 -1.040 -0.716 -0.263 RESID 70 (G): 1.689 ----- -0.390 0.393 ----- 0.558 RESID 71 (S): 0.348 -0.150 0.388 -0.140 -0.342 0.233 RESID 72 (F): 3.599 -0.175 0.706 0.923 -0.526 0.524 RESID 73 (Q): -0.439 0.201 0.209 -0.809 -0.925 -0.116 RESID 74 (E): -3.767 0.116 1.187 0.351 0.807 -0.028 RESID 75 (A): -0.173 0.343 -0.944 0.966 1.396 0.322 RESID 76 (I): 0.405 -0.013 0.992 -0.295 1.724 0.757 RESID 77 (I): -0.812 -0.453 -0.105 1.184 -0.761 -0.370 RESID 78 (S): 4.259 0.223 0.763 0.301 0.541 0.547 RESID 79 (K): 2.255 -0.204 -1.093 1.229 0.726 0.113 RESID 80 (L): 1.962 -0.424 -0.817 0.682 3.549 0.200 RESID 81 (T): 1.922 -0.047 -1.223 1.211 1.131 -0.296 RESID 82 (D): -1.306 0.485 ----- -0.782 -2.074 0.498 RESID 83 (A): 8.456 -0.064 0.339 -1.679 -1.730 0.557 RESID 84 (S): 2.746 0.219 0.629 0.027 0.534 -0.048 RESID 85 (W): -5.523 0.301 1.476 -0.169 -0.499 0.066 RESID 86 (Y): 2.481 -0.596 ----- 3.079 0.439 1.575 RESID 87 (T): 3.414 0.372 0.052 1.160 -0.855 0.188 RESID 88 (V): 0.236 0.041 -1.935 -0.578 -0.438 0.934 RESID 89 (V): 2.897 0.301 -0.077 -1.406 -0.372 0.601 RESID 90 (F): 4.792 -0.362 0.407 2.420 0.872 -0.040 RESID 91 (D): 3.182 -0.085 ----- 1.454 0.216 0.377 RESID 92 (D): -2.811 -0.075 0.584 -1.150 -1.434 -0.192 RESID 93 (G): 1.138 ----- 0.936 0.334 ----- 0.880 RESID 94 (D): 2.058 0.116 0.328 0.705 -0.383 0.182 RESID 95 (E): -4.304 0.976 2.653 -0.226 1.216 0.061 RESID 96 (R): -4.158 0.053 -0.532 -0.459 0.501 0.197 RESID 97 (T): 2.999 0.861 -0.606 0.884 0.645 0.560 RESID 98 (L): 6.834 0.363 1.129 0.066 2.449 1.407 RESID 99 (R): -1.024 0.785 0.375 -1.904 0.908 0.596 RESID 100 (R): -0.431 -0.179 0.026 -1.352 0.352 1.224 RESID 101 (T): -7.771 0.168 1.320 -1.931 0.391 -0.672 RESID 102 (S): 0.719 -0.212 -0.727 1.137 1.909 0.401 RESID 103 (L): 0.871 0.565 1.255 1.018 -0.992 0.340 RESID 104 (C): -0.174 0.466 -0.088 0.513 3.822 0.776 RESID 105 (L): 4.125 0.274 ----- -0.954 -1.040 1.270 RESID 106 (K): ----- 0.221 -0.497 -0.925 0.191 ----- RESID 107 (G): 6.600 ----- 1.036 0.997 ----- 0.539 RESID 108 (E): -0.536 -0.102 0.154 -0.120 -0.353 0.796 RESID 109 (R): -1.496 ----- 0.708 1.006 -1.969 -0.012 RESID 111 (F): ----- 0.113 1.397 -0.723 -0.922 ----- RESID 112 (A): 5.017 0.234 2.223 -0.605 1.052 0.265 RESID 113 (E): 2.063 -0.235 1.396 0.310 -0.093 -0.130 RESID 114 (S): ----- -0.402 -0.405 0.233 -0.311 ----- RESID 115 (E): 0.893 -0.111 -0.428 -0.510 0.276 -0.365 RESID 116 (T): -1.293 -0.072 0.474 -0.086 0.512 0.073 RESID 117 (L): 3.260 0.300 1.146 -0.145 0.401 0.588 DATA CS_STAT_INFO N RMS: 3.107 ppm Count: 108 Average Difference: -0.488 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 119 Average Difference: -0.072 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 108 Average Difference: -0.289 +/- 1.145 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 115 Average Difference: -0.123 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 108 Average Difference: -0.163 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 108 Average Difference: -0.202 +/- 0.515 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 121.691 -2.853 RESID 2 (D): HA 4.584 4.584 4.711 -0.127 RESID 2 (D): C 175.880 175.880 175.886 -0.006 RESID 2 (D): CA 54.177 54.177 54.495 -0.318 RESID 2 (D): CB 41.137 41.137 41.569 -0.432 RESID 2 (D): H 8.255 8.255 8.388 -0.133 RESID 3 (E): N 121.777 121.777 121.417 0.360 RESID 3 (E): HA 4.569 4.569 4.732 -0.163 RESID 3 (E): CA 54.319 54.319 54.175 0.144 RESID 3 (E): CB 29.818 29.818 29.832 -0.014 RESID 3 (E): H 8.103 8.103 8.341 -0.238 RESID 4 (P): HA 4.370 4.370 4.315 0.055 RESID 4 (P): CA 63.576 63.576 64.241 -0.665 RESID 4 (P): CB 32.205 32.205 32.389 -0.184 RESID 5 (A): HA 4.038 4.038 4.286 -0.248 RESID 5 (A): C 175.544 175.544 176.608 -1.064 RESID 5 (A): CA 54.505 54.505 51.986 2.519 RESID 5 (A): CB 19.546 19.546 19.570 -0.024 RESID 6 (Y): N 107.946 107.946 117.339 -9.393 RESID 6 (Y): HA 4.647 4.647 4.368 0.279 RESID 6 (Y): C 173.349 173.349 174.351 -1.002 RESID 6 (Y): CA 55.269 55.269 58.247 -2.978 RESID 6 (Y): CB 39.125 39.125 35.775 3.350 RESID 6 (Y): H 6.932 6.932 8.475 -1.543 RESID 7 (L): N 120.020 120.020 118.048 1.972 RESID 7 (L): HA 4.716 4.716 4.126 0.590 RESID 7 (L): C 176.112 176.112 176.566 -0.454 RESID 7 (L): CA 52.914 52.914 54.730 -1.816 RESID 7 (L): CB 43.100 43.100 42.082 1.018 RESID 7 (L): H 8.863 8.863 7.367 1.496 RESID 8 (T): N 106.336 106.336 110.227 -3.891 RESID 8 (T): HA 4.743 4.743 4.696 0.047 RESID 8 (T): C 177.172 177.172 172.919 4.253 RESID 8 (T): CA 59.716 59.716 61.036 -1.321 RESID 8 (T): CB 71.777 71.777 70.260 1.517 RESID 8 (T): H 7.412 7.412 7.828 -0.416 RESID 9 (V): N 122.980 122.980 118.688 4.292 RESID 9 (V): HA 3.320 3.320 4.262 -0.942 RESID 9 (V): C 176.630 176.630 176.450 0.180 RESID 9 (V): CA 65.482 65.482 61.459 4.023 RESID 9 (V): CB 32.041 32.041 31.644 0.397 RESID 9 (V): H 8.813 8.813 8.412 0.401 RESID 10 (G): N 115.127 115.127 114.204 0.923 RESID 10 (G): C 174.375 174.375 174.042 0.333 RESID 10 (G): CA 44.561 44.561 45.108 -0.546 RESID 10 (G): H 9.113 9.113 8.970 0.143 RESID 11 (T): N 117.514 117.514 115.123 2.391 RESID 11 (T): HA 5.156 5.156 4.612 0.544 RESID 11 (T): C 173.966 173.966 172.205 1.761 RESID 11 (T): CA 64.658 64.658 60.100 4.558 RESID 11 (T): CB 69.413 69.413 70.095 -0.682 RESID 11 (T): H 7.572 7.572 7.839 -0.267 RESID 12 (D): N 127.321 127.321 120.259 7.062 RESID 12 (D): HA 5.136 5.136 5.082 0.054 RESID 12 (D): C 173.250 173.250 175.525 -2.275 RESID 12 (D): CA 54.939 54.939 53.911 1.028 RESID 12 (D): CB 41.760 41.760 42.544 -0.784 RESID 12 (D): H 8.610 8.610 8.372 0.238 RESID 13 (V): N 115.580 115.580 118.336 -2.756 RESID 13 (V): HA 5.002 5.002 4.670 0.332 RESID 13 (V): C 174.516 174.516 173.874 0.642 RESID 13 (V): CA 58.807 58.807 59.795 -0.988 RESID 13 (V): CB 36.367 36.367 35.806 0.561 RESID 13 (V): H 8.766 8.766 8.460 0.306 RESID 14 (S): N 115.027 115.027 115.232 -0.205 RESID 14 (S): HA 5.343 5.343 5.308 0.035 RESID 14 (S): C 173.422 173.422 173.155 0.267 RESID 14 (S): CA 57.514 57.514 56.267 1.247 RESID 14 (S): CB 64.921 64.921 64.741 0.180 RESID 14 (S): H 8.811 8.811 8.584 0.227 RESID 15 (A): N 125.480 125.480 123.688 1.792 RESID 15 (A): HA 5.149 5.149 5.336 -0.187 RESID 15 (A): C 175.845 175.845 176.012 -0.167 RESID 15 (A): CA 50.674 50.674 50.931 -0.257 RESID 15 (A): CB 23.037 23.037 22.778 0.259 RESID 15 (A): H 9.245 9.245 8.927 0.318 RESID 16 (K): N 123.289 123.289 127.160 -3.871 RESID 16 (K): HA 4.058 4.058 4.565 -0.507 RESID 16 (K): C 175.747 175.747 175.726 0.021 RESID 16 (K): CA 56.763 56.763 55.724 1.038 RESID 16 (K): CB 32.022 32.022 31.729 0.293 RESID 16 (K): H 8.784 8.784 8.307 0.477 RESID 17 (Y): N 127.536 127.536 121.942 5.594 RESID 17 (Y): HA 4.459 4.459 4.635 -0.176 RESID 17 (Y): C 175.738 175.738 175.171 0.567 RESID 17 (Y): CA 57.345 57.345 56.932 0.413 RESID 17 (Y): CB 40.396 40.396 40.950 -0.555 RESID 17 (Y): H 8.920 8.920 8.830 0.090 RESID 18 (R): N 125.391 125.391 126.564 -1.173 RESID 18 (R): HA 3.540 3.540 4.026 -0.486 RESID 18 (R): CA 56.973 56.973 56.356 0.617 RESID 18 (R): CB 27.470 27.470 29.155 -1.685 RESID 18 (R): H 8.862 8.862 9.177 -0.315 RESID 19 (G): N 103.803 103.803 103.458 0.345 RESID 19 (G): C 173.241 173.241 173.129 0.112 RESID 19 (G): CA 45.555 45.555 44.818 0.737 RESID 19 (G): H 8.421 8.421 8.291 0.130 RESID 20 (A): N 123.345 123.345 120.670 2.675 RESID 20 (A): HA 4.679 4.679 4.713 -0.034 RESID 20 (A): C 175.925 175.925 174.392 1.533 RESID 20 (A): CA 50.596 50.596 50.493 0.103 RESID 20 (A): CB 21.842 21.842 20.959 0.883 RESID 20 (A): H 7.628 7.628 7.010 0.618 RESID 21 (F): N 120.481 120.481 119.588 0.893 RESID 21 (F): HA 4.683 4.683 4.903 -0.220 RESID 21 (F): C 176.534 176.534 175.499 1.035 RESID 21 (F): CA 59.640 59.640 56.573 3.067 RESID 21 (F): CB 39.526 39.526 40.050 -0.524 RESID 21 (F): H 8.825 8.825 8.623 0.202 RESID 22 (C): N 123.407 123.407 124.950 -1.543 RESID 22 (C): HA 4.933 4.933 4.794 0.139 RESID 22 (C): C 173.442 173.442 173.588 -0.146 RESID 22 (C): CA 57.948 57.948 56.167 1.781 RESID 22 (C): CB 31.796 31.796 30.746 1.050 RESID 22 (C): H 9.190 9.190 8.712 0.478 RESID 23 (E): N 122.584 122.584 127.030 -4.446 RESID 23 (E): HA 4.669 4.669 4.518 0.151 RESID 23 (E): C 175.777 175.777 174.574 1.203 RESID 23 (E): CA 57.336 57.336 56.856 0.480 RESID 23 (E): CB 30.404 30.404 30.055 0.348 RESID 23 (E): H 8.859 8.859 8.657 0.202 RESID 24 (A): N 124.260 124.260 126.179 -1.919 RESID 24 (A): HA 4.774 4.774 5.227 -0.453 RESID 24 (A): C 175.597 175.597 175.190 0.407 RESID 24 (A): CA 50.732 50.732 50.793 -0.061 RESID 24 (A): CB 23.122 23.122 23.902 -0.780 RESID 24 (A): H 9.028 9.028 9.193 -0.165 RESID 25 (K): N 117.881 117.881 121.458 -3.577 RESID 25 (K): HA 5.198 5.198 4.810 0.388 RESID 25 (K): C 177.312 177.312 176.391 0.921 RESID 25 (K): CA 54.473 54.473 53.505 0.968 RESID 25 (K): CB 36.623 36.623 34.809 1.814 RESID 25 (K): H 7.775 7.775 8.110 -0.335 RESID 26 (I): N 121.381 121.381 126.931 -5.550 RESID 26 (I): HA 3.931 3.931 4.012 -0.081 RESID 26 (I): C 175.564 175.564 175.812 -0.248 RESID 26 (I): CA 63.218 63.218 63.567 -0.349 RESID 26 (I): CB 37.161 37.161 37.361 -0.200 RESID 26 (I): H 8.263 8.263 8.322 -0.059 RESID 27 (K): N 133.622 133.622 128.836 4.786 RESID 27 (K): HA 4.507 4.507 4.539 -0.032 RESID 27 (K): C 175.345 175.345 176.316 -0.971 RESID 27 (K): CA 57.910 57.910 56.782 1.128 RESID 27 (K): CB 35.390 35.390 35.112 0.278 RESID 27 (K): H 9.789 9.789 9.362 0.427 RESID 28 (T): N 111.411 111.411 115.823 -4.412 RESID 28 (T): HA 4.619 4.619 4.651 -0.032 RESID 28 (T): C 172.160 172.160 172.609 -0.449 RESID 28 (T): CA 61.408 61.408 61.563 -0.155 RESID 28 (T): CB 72.257 72.257 72.437 -0.180 RESID 28 (T): H 7.752 7.752 7.792 -0.040 RESID 29 (V): N 124.542 124.542 122.296 2.246 RESID 29 (V): HA 4.519 4.519 4.017 0.502 RESID 29 (V): C 175.001 175.001 174.550 0.451 RESID 29 (V): CA 61.426 61.426 61.464 -0.038 RESID 29 (V): CB 35.360 35.360 34.841 0.519 RESID 29 (V): H 8.951 8.951 8.485 0.466 RESID 30 (K): N 130.131 130.131 128.901 1.230 RESID 30 (K): HA 4.634 4.634 4.649 -0.015 RESID 30 (K): C 175.253 175.253 174.334 0.919 RESID 30 (K): CA 54.549 54.549 54.274 0.275 RESID 30 (K): CB 32.410 32.410 33.347 -0.937 RESID 30 (K): H 8.570 8.570 8.643 -0.073 RESID 31 (R): N 127.465 127.465 123.174 4.291 RESID 31 (R): HA 4.017 4.017 4.724 -0.707 RESID 31 (R): C 176.421 176.421 174.817 1.604 RESID 31 (R): CA 56.724 56.724 55.166 1.558 RESID 31 (R): CB 31.226 31.226 30.445 0.781 RESID 31 (R): H 8.595 8.595 8.514 0.081 RESID 32 (L): N 131.059 131.059 123.745 7.314 RESID 32 (L): HA 4.359 4.359 4.666 -0.307 RESID 32 (L): C 173.077 173.077 175.007 -1.930 RESID 32 (L): CA 56.637 56.637 52.306 4.331 RESID 32 (L): CB 43.333 43.333 45.653 -2.320 RESID 32 (L): H 8.616 8.616 8.640 -0.024 RESID 33 (V): N 127.121 127.121 119.579 7.542 RESID 33 (V): HA 4.791 4.791 4.299 0.492 RESID 33 (V): C 175.123 175.123 175.688 -0.565 RESID 33 (V): CA 60.656 60.656 60.964 -0.308 RESID 33 (V): CB 34.205 34.205 33.514 0.691 RESID 33 (V): H 9.038 9.038 8.339 0.699 RESID 34 (K): N 125.690 125.690 128.901 -3.211 RESID 34 (K): HA 4.660 4.660 4.585 0.075 RESID 34 (K): C 175.669 175.669 175.734 -0.065 RESID 34 (K): CA 55.187 55.187 55.206 -0.019 RESID 34 (K): CB 33.157 33.157 31.301 1.856 RESID 34 (K): H 8.960 8.960 9.133 -0.173 RESID 35 (V): N 127.084 127.084 126.716 0.368 RESID 35 (V): HA 4.491 4.491 4.665 -0.174 RESID 35 (V): C 174.080 174.080 175.414 -1.334 RESID 35 (V): CA 61.135 61.135 62.236 -1.101 RESID 35 (V): CB 33.020 33.020 32.586 0.434 RESID 35 (V): H 9.319 9.319 9.139 0.180 RESID 36 (K): N 129.421 129.421 127.429 1.992 RESID 36 (K): HA 5.168 5.168 4.757 0.411 RESID 36 (K): C 176.206 176.206 175.927 0.279 RESID 36 (K): CA 55.380 55.380 56.047 -0.667 RESID 36 (K): CB 34.432 34.432 34.180 0.252 RESID 36 (K): H 8.975 8.975 9.216 -0.241 RESID 37 (V): N 120.090 120.090 117.938 2.152 RESID 37 (V): HA 5.317 5.317 5.209 0.108 RESID 37 (V): C 173.716 173.716 173.711 0.005 RESID 37 (V): CA 58.133 58.133 59.933 -1.800 RESID 37 (V): CB 35.047 35.047 35.691 -0.645 RESID 37 (V): H 9.242 9.242 8.824 0.418 RESID 38 (L): N 123.377 123.377 124.403 -1.026 RESID 38 (L): HA 4.953 4.953 4.740 0.213 RESID 38 (L): C 177.236 177.236 175.707 1.529 RESID 38 (L): CA 53.150 53.150 52.940 0.210 RESID 38 (L): CB 43.907 43.907 44.625 -0.718 RESID 38 (L): H 8.949 8.949 8.864 0.085 RESID 39 (L): N 127.652 127.652 128.577 -0.925 RESID 39 (L): HA 4.376 4.376 4.177 0.199 RESID 39 (L): C 177.898 177.898 177.200 0.698 RESID 39 (L): CA 55.332 55.332 55.728 -0.396 RESID 39 (L): CB 40.695 40.695 40.620 0.075 RESID 39 (L): H 9.341 9.341 9.127 0.214 RESID 40 (K): N 124.530 124.530 125.826 -1.296 RESID 40 (K): HA 4.022 4.022 4.135 -0.113 RESID 40 (K): C 179.076 179.076 178.230 0.846 RESID 40 (K): CA 58.786 58.786 58.152 0.634 RESID 40 (K): CB 32.793 32.793 32.459 0.334 RESID 40 (K): H 8.173 8.173 8.473 -0.300 RESID 41 (Q): N 116.335 116.335 118.168 -1.833 RESID 41 (Q): HA 4.078 4.078 4.244 -0.166 RESID 41 (Q): C 177.007 177.007 176.632 0.375 RESID 41 (Q): CA 58.678 58.678 57.752 0.926 RESID 41 (Q): CB 28.351 28.351 28.802 -0.451 RESID 41 (Q): H 9.138 9.138 8.073 1.065 RESID 42 (D): N 113.539 113.539 117.436 -3.897 RESID 42 (D): HA 4.683 4.683 4.670 0.013 RESID 42 (D): C 175.950 175.950 175.871 0.079 RESID 42 (D): CA 53.303 53.303 53.863 -0.560 RESID 42 (D): CB 41.909 41.909 41.572 0.337 RESID 42 (D): H 7.208 7.208 8.186 -0.978 RESID 43 (N): N 115.502 115.502 113.244 2.258 RESID 43 (N): HA 4.483 4.483 4.530 -0.047 RESID 43 (N): C 174.656 174.656 173.705 0.951 RESID 43 (N): CA 54.722 54.722 54.225 0.497 RESID 43 (N): CB 38.143 38.143 36.981 1.161 RESID 43 (N): H 8.179 8.179 8.457 -0.278 RESID 44 (T): N 109.395 109.395 112.440 -3.045 RESID 44 (T): HA 4.530 4.530 4.336 0.194 RESID 44 (T): C 173.736 173.736 174.638 -0.902 RESID 44 (T): CA 61.091 61.091 62.744 -1.653 RESID 44 (T): CB 71.334 71.334 69.386 1.948 RESID 44 (T): H 7.697 7.697 7.721 -0.024 RESID 45 (T): N 114.476 114.476 118.852 -4.376 RESID 45 (T): HA 5.573 5.573 5.327 0.246 RESID 45 (T): C 175.019 175.019 174.428 0.591 RESID 45 (T): CA 60.827 60.827 60.853 -0.026 RESID 45 (T): CB 71.075 71.075 70.852 0.223 RESID 45 (T): H 8.395 8.395 8.304 0.091 RESID 46 (Q): N 122.621 122.621 121.122 1.499 RESID 46 (Q): HA 4.631 4.631 4.545 0.086 RESID 46 (Q): C 172.975 172.975 173.654 -0.679 RESID 46 (Q): CA 54.370 54.370 56.090 -1.720 RESID 46 (Q): CB 32.553 32.553 33.030 -0.477 RESID 46 (Q): H 8.816 8.816 8.899 -0.083 RESID 47 (L): N 125.035 125.035 125.938 -0.903 RESID 47 (L): HA 5.190 5.190 5.111 0.079 RESID 47 (L): C 176.525 176.525 174.768 1.757 RESID 47 (L): CA 53.818 53.818 54.046 -0.228 RESID 47 (L): CB 43.173 43.173 43.952 -0.779 RESID 47 (L): H 8.578 8.578 8.478 0.100 RESID 48 (V): N 120.214 120.214 119.811 0.403 RESID 48 (V): HA 4.839 4.839 4.645 0.194 RESID 48 (V): C 174.721 174.721 174.150 0.571 RESID 48 (V): CA 58.835 58.835 59.150 -0.315 RESID 48 (V): CB 35.456 35.456 35.712 -0.256 RESID 48 (V): H 9.217 9.217 8.372 0.845 RESID 49 (Q): N 118.650 118.650 117.990 0.660 RESID 49 (Q): HA 5.185 5.185 4.431 0.754 RESID 49 (Q): C 177.905 177.905 176.793 1.112 RESID 49 (Q): CA 54.900 54.900 55.785 -0.885 RESID 49 (Q): CB 30.656 30.656 29.462 1.194 RESID 49 (Q): H 8.352 8.352 8.387 -0.035 RESID 50 (D): N 119.627 119.627 117.615 2.012 RESID 50 (D): HA 3.992 3.992 4.432 -0.440 RESID 50 (D): C 176.538 176.538 176.678 -0.140 RESID 50 (D): CA 57.977 57.977 56.458 1.519 RESID 50 (D): CB 40.901 40.901 40.355 0.546 RESID 50 (D): H 8.740 8.740 8.724 0.016 RESID 51 (D): N 116.688 116.688 117.954 -1.266 RESID 51 (D): HA 4.560 4.560 4.528 0.032 RESID 51 (D): C 177.172 177.172 177.878 -0.706 RESID 51 (D): CA 55.237 55.237 56.221 -0.984 RESID 51 (D): CB 39.358 39.358 41.121 -1.764 RESID 51 (D): H 8.275 8.275 8.295 -0.020 RESID 52 (Q): N 117.840 117.840 116.923 0.917 RESID 52 (Q): HA 4.450 4.450 4.401 0.049 RESID 52 (Q): C 174.622 174.622 176.705 -2.083 RESID 52 (Q): CA 55.221 55.221 56.819 -1.598 RESID 52 (Q): CB 29.899 29.899 29.311 0.588 RESID 52 (Q): H 8.115 8.115 8.246 -0.131 RESID 53 (V): N 118.882 118.882 120.713 -1.831 RESID 53 (V): HA 4.597 4.597 4.598 -0.001 RESID 53 (V): C 174.935 174.935 175.347 -0.412 RESID 53 (V): CA 61.655 61.655 62.030 -0.375 RESID 53 (V): CB 33.940 33.940 33.412 0.528 RESID 53 (V): H 7.610 7.610 7.351 0.259 RESID 54 (K): N 128.246 128.246 126.846 1.400 RESID 54 (K): HA 4.731 4.731 4.597 0.134 RESID 54 (K): C 175.345 175.345 176.190 -0.845 RESID 54 (K): CA 55.359 55.359 55.200 0.159 RESID 54 (K): CB 33.828 33.828 34.942 -1.114 RESID 54 (K): H 9.315 9.315 9.017 0.298 RESID 55 (G): N 116.407 116.407 109.872 6.535 RESID 55 (G): C 178.270 178.270 172.181 6.089 RESID 55 (G): CA 43.534 43.534 44.193 -0.659 RESID 55 (G): H 8.407 8.407 8.147 0.260 RESID 56 (P): HA 4.273 4.273 4.559 -0.286 RESID 56 (P): C 175.591 175.591 176.352 -0.761 RESID 56 (P): CA 62.441 62.441 62.165 0.276 RESID 56 (P): CB 32.222 32.222 32.207 0.015 RESID 57 (L): N 119.970 119.970 122.500 -2.530 RESID 57 (L): HA 4.270 4.270 4.511 -0.241 RESID 57 (L): C 175.091 175.091 175.863 -0.772 RESID 57 (L): CA 52.372 52.372 53.955 -1.583 RESID 57 (L): CB 39.873 39.873 39.506 0.367 RESID 57 (L): H 8.168 8.168 8.323 -0.155 RESID 58 (R): N 123.115 123.115 123.342 -0.227 RESID 58 (R): HA 4.490 4.490 4.516 -0.026 RESID 58 (R): C 174.954 174.954 174.804 0.150 RESID 58 (R): CA 54.351 54.351 54.940 -0.589 RESID 58 (R): CB 33.535 33.535 33.848 -0.313 RESID 58 (R): H 7.273 7.273 7.665 -0.392 RESID 59 (V): N 125.715 125.715 124.853 0.862 RESID 59 (V): HA 3.262 3.262 3.708 -0.446 RESID 59 (V): C 177.394 177.394 177.049 0.345 RESID 59 (V): CA 66.212 66.212 64.673 1.539 RESID 59 (V): CB 30.977 30.977 31.542 -0.565 RESID 59 (V): H 9.002 9.002 8.641 0.361 RESID 60 (G): N 116.635 116.635 116.080 0.555 RESID 60 (G): C 173.529 173.529 173.635 -0.106 RESID 60 (G): CA 44.744 44.744 44.718 0.026 RESID 60 (G): H 9.127 9.127 8.384 0.743 RESID 61 (A): N 122.930 122.930 122.841 0.089 RESID 61 (A): HA 4.298 4.298 4.681 -0.383 RESID 61 (A): C 176.220 176.220 176.273 -0.053 RESID 61 (A): CA 52.556 52.556 50.392 2.164 RESID 61 (A): CB 20.509 20.509 20.937 -0.428 RESID 61 (A): H 7.979 7.979 8.340 -0.361 RESID 62 (I): N 120.945 120.945 121.434 -0.489 RESID 62 (I): HA 4.779 4.779 4.883 -0.104 RESID 62 (I): C 176.655 176.655 176.357 0.298 RESID 62 (I): CA 60.922 60.922 59.385 1.537 RESID 62 (I): CB 37.380 37.380 36.497 0.883 RESID 62 (I): H 8.031 8.031 8.439 -0.408 RESID 63 (V): N 121.115 121.115 124.943 -3.828 RESID 63 (V): HA 4.956 4.956 4.677 0.279 RESID 63 (V): C 174.534 174.534 174.146 0.388 RESID 63 (V): CA 58.974 58.974 58.821 0.153 RESID 63 (V): CB 35.771 35.771 34.328 1.443 RESID 63 (V): H 9.167 9.167 9.019 0.148 RESID 64 (E): N 117.558 117.558 119.073 -1.515 RESID 64 (E): HA 5.289 5.289 5.566 -0.277 RESID 64 (E): C 176.187 176.187 175.766 0.421 RESID 64 (E): CA 54.543 54.543 54.879 -0.336 RESID 64 (E): CB 33.620 33.620 33.258 0.362 RESID 64 (E): H 8.377 8.377 8.995 -0.618 RESID 65 (T): N 115.975 115.975 116.775 -0.800 RESID 65 (T): HA 5.450 5.450 4.886 0.564 RESID 65 (T): C 173.105 173.105 173.954 -0.849 RESID 65 (T): CA 59.430 59.430 59.642 -0.212 RESID 65 (T): CB 71.112 71.112 71.028 0.084 RESID 65 (T): H 9.359 9.359 8.665 0.694 RESID 66 (R): N 127.021 127.021 127.007 0.014 RESID 66 (R): HA 4.152 4.152 3.630 0.522 RESID 66 (R): C 177.079 177.079 176.062 1.017 RESID 66 (R): CA 56.124 56.124 57.164 -1.040 RESID 66 (R): CB 30.922 30.922 30.452 0.470 RESID 66 (R): H 8.548 8.548 8.739 -0.191 RESID 67 (T): N 117.840 117.840 117.310 0.530 RESID 67 (T): HA 4.632 4.632 4.650 -0.018 RESID 67 (T): C 177.214 177.214 175.796 1.418 RESID 67 (T): CA 60.808 60.808 59.832 0.976 RESID 67 (T): CB 70.595 70.595 71.647 -1.052 RESID 67 (T): H 8.534 8.534 8.233 0.301 RESID 68 (S): HA 3.956 3.956 4.142 -0.186 RESID 68 (S): C 175.134 175.134 175.301 -0.167 RESID 68 (S): CA 61.543 61.543 61.088 0.455 RESID 68 (S): CB 62.934 62.934 63.036 -0.103 RESID 69 (D): N 118.728 118.728 119.777 -1.049 RESID 69 (D): HA 4.650 4.650 4.578 0.072 RESID 69 (D): C 177.078 177.078 176.686 0.392 RESID 69 (D): CA 53.419 53.419 54.589 -1.170 RESID 69 (D): CB 40.220 40.220 40.794 -0.574 RESID 69 (D): H 7.901 7.901 7.918 -0.017 RESID 70 (G): N 108.573 108.573 106.456 2.117 RESID 70 (G): C 174.047 174.047 174.554 -0.507 RESID 70 (G): CA 45.067 45.067 44.795 0.272 RESID 70 (G): H 8.142 8.142 7.899 0.243 RESID 71 (S): N 117.024 117.024 116.420 0.604 RESID 71 (S): HA 4.469 4.469 4.715 -0.246 RESID 71 (S): C 173.326 173.326 173.437 -0.111 RESID 71 (S): CA 57.966 57.966 57.130 0.836 RESID 71 (S): CB 64.150 64.150 64.830 -0.680 RESID 71 (S): H 7.995 7.995 7.546 0.449 RESID 72 (F): N 120.403 120.403 118.626 1.777 RESID 72 (F): HA 5.276 5.276 5.296 -0.020 RESID 72 (F): C 176.392 176.392 176.142 0.250 RESID 72 (F): CA 57.829 57.829 56.999 0.830 RESID 72 (F): CB 41.489 41.489 41.001 0.488 RESID 72 (F): H 8.827 8.827 8.616 0.211 RESID 73 (Q): N 119.800 119.800 122.044 -2.244 RESID 73 (Q): HA 4.887 4.887 4.681 0.206 RESID 73 (Q): C 174.916 174.916 174.998 -0.082 RESID 73 (Q): CA 53.657 53.657 53.819 -0.162 RESID 73 (Q): CB 32.657 32.657 32.937 -0.280 RESID 73 (Q): H 9.081 9.081 8.695 0.386 RESID 74 (E): N 122.621 122.621 121.801 0.820 RESID 74 (E): HA 4.773 4.773 4.694 0.079 RESID 74 (E): C 176.401 176.401 175.457 0.944 RESID 74 (E): CA 57.412 57.412 57.145 0.267 RESID 74 (E): CB 31.253 31.253 30.549 0.704 RESID 74 (E): H 8.825 8.825 8.747 0.078 RESID 75 (A): N 127.763 127.763 127.607 0.156 RESID 75 (A): HA 5.175 5.175 4.851 0.324 RESID 75 (A): C 174.160 174.160 174.996 -0.836 RESID 75 (A): CA 50.978 50.978 50.351 0.627 RESID 75 (A): CB 24.503 24.503 23.263 1.240 RESID 75 (A): H 9.324 9.324 9.296 0.028 RESID 76 (I): N 118.335 118.335 118.098 0.237 RESID 76 (I): HA 5.222 5.222 5.082 0.140 RESID 76 (I): C 177.150 177.150 176.129 1.021 RESID 76 (I): CA 59.117 59.117 59.622 -0.505 RESID 76 (I): CB 41.890 41.890 40.589 1.301 RESID 76 (I): H 8.649 8.649 7.846 0.803 RESID 77 (I): N 124.619 124.619 126.266 -1.647 RESID 77 (I): HA 4.098 4.098 4.442 -0.344 RESID 77 (I): C 176.739 176.739 176.684 0.055 RESID 77 (I): CA 63.987 63.987 63.420 0.567 RESID 77 (I): CB 37.024 37.024 37.845 -0.821 RESID 77 (I): H 8.349 8.349 9.092 -0.743 RESID 78 (S): N 126.780 126.780 122.399 4.381 RESID 78 (S): HA 4.699 4.699 4.578 0.121 RESID 78 (S): C 174.118 174.118 173.305 0.813 RESID 78 (S): CA 58.907 58.907 59.275 -0.367 RESID 78 (S): CB 64.727 64.727 64.629 0.097 RESID 78 (S): H 9.710 9.710 9.008 0.702 RESID 79 (K): N 121.177 121.177 119.833 1.344 RESID 79 (K): HA 4.382 4.382 4.556 -0.174 RESID 79 (K): C 173.010 173.010 174.091 -1.081 RESID 79 (K): CA 56.673 56.673 55.800 0.873 RESID 79 (K): CB 36.865 36.865 35.226 1.639 RESID 79 (K): H 7.868 7.868 7.407 0.461 RESID 80 (L): N 125.102 125.102 123.581 1.521 RESID 80 (L): HA 5.026 5.026 5.054 -0.028 RESID 80 (L): C 175.819 175.819 176.280 -0.461 RESID 80 (L): CA 54.106 54.106 53.607 0.499 RESID 80 (L): CB 45.553 45.553 41.587 3.966 RESID 80 (L): H 8.692 8.692 8.530 0.162 RESID 81 (T): N 118.106 118.106 120.837 -2.731 RESID 81 (T): HA 4.546 4.546 4.515 0.031 RESID 81 (T): C 173.018 173.018 173.233 -0.215 RESID 81 (T): CA 61.754 61.754 61.381 0.373 RESID 81 (T): CB 71.851 71.851 70.942 0.909 RESID 81 (T): H 8.750 8.750 8.999 -0.249 RESID 82 (D): N 126.599 126.599 128.816 -2.217 RESID 82 (D): HA 4.840 4.840 4.589 0.251 RESID 82 (D): CA 54.829 54.829 56.270 -1.441 RESID 82 (D): CB 39.634 39.634 41.631 -1.997 RESID 82 (D): H 9.339 9.339 8.879 0.460 RESID 83 (A): N 136.152 136.152 127.693 8.459 RESID 83 (A): HA 4.680 4.680 4.366 0.314 RESID 83 (A): C 176.560 176.560 176.820 -0.260 RESID 83 (A): CA 50.776 50.776 52.935 -2.159 RESID 83 (A): CB 18.906 18.906 19.935 -1.029 RESID 83 (A): H 9.113 9.113 7.924 1.189 RESID 84 (S): N 116.369 116.369 114.626 1.743 RESID 84 (S): HA 4.475 4.475 4.240 0.235 RESID 84 (S): C 173.808 173.808 173.299 0.509 RESID 84 (S): CA 59.766 59.766 59.336 0.430 RESID 84 (S): CB 63.351 63.351 61.474 1.877 RESID 84 (S): H 8.317 8.317 7.843 0.474 RESID 85 (W): N 119.723 119.723 124.107 -4.384 RESID 85 (W): HA 4.799 4.799 4.866 -0.067 RESID 85 (W): C 175.608 175.608 174.529 1.079 RESID 85 (W): CA 56.558 56.558 56.473 0.085 RESID 85 (W): CB 31.865 31.865 31.026 0.839 RESID 85 (W): H 8.077 8.077 9.005 -0.928 RESID 86 (Y): N 124.309 124.309 120.825 3.484 RESID 86 (Y): HA 4.992 4.992 5.158 -0.166 RESID 86 (Y): CA 57.639 57.639 56.603 1.036 RESID 86 (Y): CB 40.742 40.742 41.735 -0.993 RESID 86 (Y): H 9.610 9.610 8.726 0.884 RESID 87 (T): N 122.657 122.657 119.247 3.410 RESID 87 (T): HA 5.310 5.310 5.139 0.171 RESID 87 (T): C 174.290 174.290 173.737 0.553 RESID 87 (T): CA 62.660 62.660 61.977 0.683 RESID 87 (T): CB 68.822 68.822 70.097 -1.276 RESID 87 (T): H 9.325 9.325 8.437 0.888 RESID 88 (V): N 123.613 123.613 123.695 -0.082 RESID 88 (V): HA 5.083 5.083 5.102 -0.019 RESID 88 (V): C 172.726 172.726 174.355 -1.629 RESID 88 (V): CA 58.071 58.071 58.601 -0.530 RESID 88 (V): CB 33.404 33.404 33.818 -0.414 RESID 88 (V): H 9.442 9.442 8.729 0.713 RESID 89 (V): N 119.286 119.286 118.038 1.248 RESID 89 (V): HA 4.918 4.918 4.906 0.012 RESID 89 (V): C 176.176 176.176 175.883 0.293 RESID 89 (V): CA 59.360 59.360 60.512 -1.152 RESID 89 (V): CB 34.782 34.782 34.121 0.661 RESID 89 (V): H 8.435 8.435 8.097 0.338 RESID 90 (F): N 127.934 127.934 124.775 3.159 RESID 90 (F): HA 4.747 4.747 4.557 0.190 RESID 90 (F): C 177.731 177.731 177.065 0.666 RESID 90 (F): CA 58.065 58.065 56.835 1.230 RESID 90 (F): CB 40.317 40.317 39.820 0.497 RESID 90 (F): H 8.735 8.735 9.118 -0.383 RESID 91 (D): N 121.603 121.603 119.617 1.986 RESID 91 (D): HA 4.357 4.357 4.492 -0.135 RESID 91 (D): CA 57.471 57.471 56.910 0.561 RESID 91 (D): CB 40.659 40.659 41.197 -0.538 RESID 91 (D): H 9.276 9.276 9.092 0.184 RESID 92 (D): N 116.273 116.273 118.477 -2.204 RESID 92 (D): HA 4.574 4.574 4.679 -0.105 RESID 92 (D): C 177.618 177.618 176.941 0.677 RESID 92 (D): CA 53.476 53.476 54.846 -1.370 RESID 92 (D): CB 40.128 40.128 40.880 -0.753 RESID 92 (D): H 8.018 8.018 8.380 -0.362 RESID 93 (G): N 109.042 109.042 107.840 1.202 RESID 93 (G): C 174.406 174.406 173.360 1.046 RESID 93 (G): CA 45.053 45.053 44.677 0.376 RESID 93 (G): H 8.347 8.347 7.645 0.702 RESID 94 (D): N 123.182 123.182 119.861 3.321 RESID 94 (D): HA 4.702 4.702 4.777 -0.075 RESID 94 (D): C 174.620 174.620 174.559 0.061 RESID 94 (D): CA 54.745 54.745 53.209 1.536 RESID 94 (D): CB 41.303 41.303 42.300 -0.997 RESID 94 (D): H 8.274 8.274 8.136 0.138 RESID 95 (E): N 118.149 118.149 119.707 -1.558 RESID 95 (E): HA 5.786 5.786 5.237 0.549 RESID 95 (E): C 177.640 177.640 175.083 2.557 RESID 95 (E): CA 54.231 54.231 54.585 -0.354 RESID 95 (E): CB 33.865 33.865 32.568 1.297 RESID 95 (E): H 8.387 8.387 8.336 0.051 RESID 96 (R): N 119.834 119.834 122.428 -2.594 RESID 96 (R): HA 4.865 4.865 4.592 0.273 RESID 96 (R): C 174.721 174.721 174.121 0.600 RESID 96 (R): CA 54.026 54.026 54.228 -0.202 RESID 96 (R): CB 35.178 35.178 34.224 0.954 RESID 96 (R): H 8.519 8.519 8.348 0.171 RESID 97 (T): N 120.385 120.385 117.744 2.641 RESID 97 (T): HA 5.441 5.441 5.171 0.270 RESID 97 (T): C 174.023 174.023 174.473 -0.450 RESID 97 (T): CA 62.804 62.804 61.560 1.244 RESID 97 (T): CB 69.487 69.487 69.220 0.267 RESID 97 (T): H 9.008 9.008 8.379 0.629 RESID 98 (L): N 128.226 128.226 125.177 3.049 RESID 98 (L): HA 5.190 5.190 5.058 0.132 RESID 98 (L): C 175.844 175.844 175.862 -0.018 RESID 98 (L): CA 53.907 53.907 53.541 0.366 RESID 98 (L): CB 47.907 47.907 44.664 3.243 RESID 98 (L): H 9.703 9.703 8.926 0.777 RESID 99 (R): N 118.418 118.418 120.526 -2.108 RESID 99 (R): HA 4.618 4.618 4.469 0.149 RESID 99 (R): C 178.108 178.108 178.132 -0.024 RESID 99 (R): CA 53.416 53.416 56.340 -2.924 RESID 99 (R): CB 31.262 31.262 30.871 0.391 RESID 99 (R): H 8.681 8.681 8.761 -0.080 RESID 100 (R): N 120.566 120.566 121.442 -0.876 RESID 100 (R): HA 3.835 3.835 3.980 -0.145 RESID 100 (R): C 177.729 177.729 177.971 -0.242 RESID 100 (R): CA 57.899 57.899 59.169 -1.270 RESID 100 (R): CB 30.214 30.214 29.820 0.394 RESID 100 (R): H 9.952 9.952 8.930 1.022 RESID 101 (T): N 102.896 102.896 111.324 -8.428 RESID 101 (T): HA 4.283 4.283 4.033 0.250 RESID 101 (T): C 176.169 176.169 174.997 1.172 RESID 101 (T): CA 62.961 62.961 65.194 -2.232 RESID 101 (T): CB 68.563 68.563 68.504 0.059 RESID 101 (T): H 7.420 7.420 8.344 -0.924 RESID 102 (S): N 116.855 116.855 116.207 0.648 RESID 102 (S): HA 4.762 4.762 4.887 -0.125 RESID 102 (S): C 171.856 171.856 172.698 -0.842 RESID 102 (S): CA 59.275 59.275 57.486 1.789 RESID 102 (S): CB 64.945 64.945 63.522 1.423 RESID 102 (S): H 7.882 7.882 7.934 -0.052 RESID 103 (L): N 119.286 119.286 120.131 -0.845 RESID 103 (L): HA 5.201 5.201 5.187 0.014 RESID 103 (L): C 175.980 175.980 176.297 -0.317 RESID 103 (L): CA 53.449 53.449 54.053 -0.604 RESID 103 (L): CB 44.727 44.727 46.987 -2.260 RESID 103 (L): H 7.947 7.947 7.882 0.065 RESID 104 (C): N 118.960 118.960 119.866 -0.906 RESID 104 (C): HA 4.819 4.819 4.709 0.110 RESID 104 (C): C 174.284 174.284 174.893 -0.609 RESID 104 (C): CA 57.106 57.106 59.274 -2.168 RESID 104 (C): CB 29.803 29.803 26.884 2.919 RESID 104 (C): H 8.863 8.863 8.962 -0.099 RESID 105 (L): N 125.715 125.715 120.451 5.264 RESID 105 (L): HA 4.404 4.404 4.330 0.074 RESID 105 (L): CA 55.000 55.000 57.442 -2.442 RESID 105 (L): CB 41.900 41.900 42.416 -0.516 RESID 105 (L): H 8.968 8.968 8.197 0.771 RESID 106 (K): HA 4.301 4.301 4.423 -0.122 RESID 106 (K): C 177.339 177.339 177.288 0.051 RESID 106 (K): CA 57.712 57.712 56.461 1.251 RESID 106 (K): CB 32.441 32.441 34.450 -2.009 RESID 107 (G): N 111.957 111.957 109.165 2.792 RESID 107 (G): C 174.140 174.140 174.100 0.040 RESID 107 (G): CA 45.157 45.157 44.274 0.883 RESID 107 (G): H 8.643 8.643 8.383 0.260 RESID 108 (E): N 120.090 120.090 122.341 -2.251 RESID 108 (E): HA 4.318 4.318 4.315 0.003 RESID 108 (E): C 176.354 176.354 176.946 -0.592 RESID 108 (E): CA 56.101 56.101 59.300 -3.199 RESID 108 (E): CB 30.579 30.579 30.053 0.526 RESID 108 (E): H 8.158 8.158 8.032 0.126 RESID 109 (R): N 122.003 122.003 119.205 2.798 RESID 109 (R): C 175.731 175.731 175.488 0.243 RESID 109 (R): CA 55.916 55.916 56.457 -0.541 RESID 109 (R): CB 30.635 30.635 29.224 1.411 RESID 109 (R): H 8.510 8.510 8.322 0.188 RESID 111 (F): HA 4.571 4.571 4.735 -0.164 RESID 111 (F): C 175.276 175.276 174.430 0.846 RESID 111 (F): CA 57.593 57.593 57.758 -0.165 RESID 111 (F): CB 39.744 39.744 40.100 -0.356 RESID 112 (A): N 125.996 125.996 128.845 -2.849 RESID 112 (A): HA 4.303 4.303 4.159 0.144 RESID 112 (A): C 177.575 177.575 176.902 0.673 RESID 112 (A): CA 52.392 52.392 53.134 -0.742 RESID 112 (A): CB 19.520 19.520 18.561 0.959 RESID 112 (A): H 8.391 8.391 8.314 0.077 RESID 113 (E): N 120.399 120.399 120.277 0.122 RESID 113 (E): HA 4.266 4.266 4.522 -0.256 RESID 113 (E): C 176.686 176.686 176.239 0.447 RESID 113 (E): CA 56.857 56.857 56.212 0.644 RESID 113 (E): CB 30.130 30.130 30.119 0.011 RESID 113 (E): H 8.468 8.468 8.624 -0.156 RESID 114 (S): HA 4.353 4.353 4.576 -0.223 RESID 114 (S): C 174.525 174.525 174.636 -0.111 RESID 114 (S): CA 58.492 58.492 59.028 -0.536 RESID 114 (S): CB 63.942 63.942 64.143 -0.201 RESID 115 (E): N 122.896 122.896 119.987 2.909 RESID 115 (E): HA 4.373 4.373 4.573 -0.200 RESID 115 (E): C 176.533 176.533 174.792 1.741 RESID 115 (E): CA 56.720 56.720 55.208 1.512 RESID 115 (E): CB 30.489 30.489 32.025 -1.536 RESID 115 (E): H 8.501 8.501 7.915 0.586 RESID 116 (T): N 115.874 115.874 115.055 0.819 RESID 116 (T): HA 4.345 4.345 4.370 -0.025 RESID 116 (T): C 174.303 174.303 174.800 -0.497 RESID 116 (T): CA 61.908 61.908 62.499 -0.591 RESID 116 (T): CB 69.782 69.782 68.368 1.415 RESID 116 (T): H 8.304 8.304 8.425 -0.121 RESID 117 (L): N 125.712 125.712 125.115 0.597 RESID 117 (L): HA 4.360 4.360 4.050 0.310 RESID 117 (L): C 176.245 176.245 175.523 0.722 RESID 117 (L): CA 54.957 54.957 55.868 -0.911 RESID 117 (L): CB 42.448 42.448 40.641 1.808 RESID 117 (L): H 8.453 8.453 8.612 -0.159 N HA C CA CB H RESID 3 (E): 0.360 -0.163 ----- 0.144 -0.014 -0.238 RESID 4 (P): ----- 0.055 ----- -0.665 -0.184 ----- RESID 5 (A): ----- -0.248 -1.064 2.519 -0.024 ----- RESID 6 (Y): -9.393 0.279 -1.002 -2.978 3.350 -1.543 RESID 7 (L): 1.972 0.590 -0.454 -1.816 1.018 1.496 RESID 8 (T): -3.891 0.047 4.253 -1.321 1.517 -0.416 RESID 9 (V): 4.292 -0.942 0.180 4.023 0.397 0.401 RESID 10 (G): 0.923 ----- 0.333 -0.546 ----- 0.143 RESID 11 (T): 2.391 0.544 1.761 4.558 -0.682 -0.267 RESID 12 (D): 7.062 0.054 -2.275 1.028 -0.784 0.238 RESID 13 (V): -2.756 0.332 0.642 -0.988 0.561 0.306 RESID 14 (S): -0.205 0.035 0.267 1.247 0.180 0.227 RESID 15 (A): 1.792 -0.187 -0.167 -0.257 0.259 0.318 RESID 16 (K): -3.871 -0.507 0.021 1.038 0.293 0.477 RESID 17 (Y): 5.594 -0.176 0.567 0.413 -0.555 0.090 RESID 18 (R): -1.173 -0.486 ----- 0.617 -1.685 -0.315 RESID 19 (G): 0.345 ----- 0.112 0.737 ----- 0.130 RESID 20 (A): 2.675 -0.034 1.533 0.103 0.883 0.618 RESID 21 (F): 0.893 -0.220 1.035 3.067 -0.524 0.202 RESID 22 (C): -1.543 0.139 -0.146 1.781 1.050 0.478 RESID 23 (E): -4.446 0.151 1.203 0.480 0.348 0.202 RESID 24 (A): -1.919 -0.453 0.407 -0.061 -0.780 -0.165 RESID 25 (K): -3.577 0.388 0.921 0.968 1.814 -0.335 RESID 26 (I): -5.550 -0.081 -0.248 -0.349 -0.200 -0.059 RESID 27 (K): 4.786 -0.032 -0.971 1.128 0.278 0.427 RESID 28 (T): -4.412 -0.032 -0.449 -0.155 -0.180 -0.040 RESID 29 (V): 2.246 0.502 0.451 -0.038 0.519 0.466 RESID 30 (K): 1.230 -0.015 0.919 0.275 -0.937 -0.073 RESID 31 (R): 4.291 -0.707 1.604 1.558 0.781 0.081 RESID 32 (L): 7.314 -0.307 -1.930 4.331 -2.320 -0.024 RESID 33 (V): 7.542 0.492 -0.565 -0.308 0.691 0.699 RESID 34 (K): -3.211 0.075 -0.065 -0.019 1.856 -0.173 RESID 35 (V): 0.368 -0.174 -1.334 -1.101 0.434 0.180 RESID 36 (K): 1.992 0.411 0.279 -0.667 0.252 -0.241 RESID 37 (V): 2.152 0.108 0.005 -1.800 -0.645 0.418 RESID 38 (L): -1.026 0.213 1.529 0.210 -0.718 0.085 RESID 39 (L): -0.925 0.199 0.698 -0.396 0.075 0.214 RESID 40 (K): -1.296 -0.113 0.846 0.634 0.334 -0.300 RESID 41 (Q): -1.833 -0.166 0.375 0.926 -0.451 1.065 RESID 42 (D): -3.897 0.013 0.079 -0.560 0.337 -0.978 RESID 43 (N): 2.258 -0.047 0.951 0.497 1.161 -0.278 RESID 44 (T): -3.045 0.194 -0.902 -1.653 1.948 -0.024 RESID 45 (T): -4.376 0.246 0.591 -0.026 0.223 0.091 RESID 46 (Q): 1.499 0.086 -0.679 -1.720 -0.477 -0.083 RESID 47 (L): -0.903 0.079 1.757 -0.228 -0.779 0.100 RESID 48 (V): 0.403 0.194 0.571 -0.315 -0.256 0.845 RESID 49 (Q): 0.660 0.754 1.112 -0.885 1.194 -0.035 RESID 50 (D): 2.012 -0.440 -0.140 1.519 0.546 0.016 RESID 51 (D): -1.266 0.032 -0.706 -0.984 -1.764 -0.020 RESID 52 (Q): 0.917 0.049 -2.083 -1.598 0.588 -0.131 RESID 53 (V): -1.831 -0.001 -0.412 -0.375 0.528 0.259 RESID 54 (K): 1.400 0.134 -0.845 0.159 -1.114 0.298 RESID 55 (G): 6.535 ----- 6.089 -0.659 ----- 0.260 RESID 56 (P): ----- -0.286 -0.761 0.276 0.015 ----- RESID 57 (L): -2.530 -0.241 -0.772 -1.583 0.367 -0.155 RESID 58 (R): -0.227 -0.026 0.150 -0.589 -0.313 -0.392 RESID 59 (V): 0.862 -0.446 0.345 1.539 -0.565 0.361 RESID 60 (G): 0.555 ----- -0.106 0.026 ----- 0.743 RESID 61 (A): 0.089 -0.383 -0.053 2.164 -0.428 -0.361 RESID 62 (I): -0.489 -0.104 0.298 1.537 0.883 -0.408 RESID 63 (V): -3.828 0.279 0.388 0.153 1.443 0.148 RESID 64 (E): -1.515 -0.277 0.421 -0.336 0.362 -0.618 RESID 65 (T): -0.800 0.564 -0.849 -0.212 0.084 0.694 RESID 66 (R): 0.014 0.522 1.017 -1.040 0.470 -0.191 RESID 67 (T): 0.530 -0.018 1.418 0.976 -1.052 0.301 RESID 68 (S): ----- -0.186 -0.167 0.455 -0.103 ----- RESID 69 (D): -1.049 0.072 0.392 -1.170 -0.574 -0.017 RESID 70 (G): 2.117 ----- -0.507 0.272 ----- 0.243 RESID 71 (S): 0.604 -0.246 -0.111 0.836 -0.680 0.449 RESID 72 (F): 1.777 -0.020 0.250 0.830 0.488 0.211 RESID 73 (Q): -2.244 0.206 -0.082 -0.162 -0.280 0.386 RESID 74 (E): 0.820 0.079 0.944 0.267 0.704 0.078 RESID 75 (A): 0.156 0.324 -0.836 0.627 1.240 0.028 RESID 76 (I): 0.237 0.140 1.021 -0.505 1.301 0.803 RESID 77 (I): -1.647 -0.344 0.055 0.567 -0.821 -0.743 RESID 78 (S): 4.381 0.121 0.813 -0.367 0.097 0.702 RESID 79 (K): 1.344 -0.174 -1.081 0.873 1.639 0.461 RESID 80 (L): 1.521 -0.028 -0.461 0.499 3.966 0.162 RESID 81 (T): -2.731 0.031 -0.215 0.373 0.909 -0.249 RESID 82 (D): -2.217 0.251 ----- -1.441 -1.997 0.460 RESID 83 (A): 8.459 0.314 -0.260 -2.159 -1.029 1.189 RESID 84 (S): 1.743 0.235 0.509 0.430 1.877 0.474 RESID 85 (W): -4.384 -0.067 1.079 0.085 0.839 -0.928 RESID 86 (Y): 3.484 -0.166 ----- 1.036 -0.993 0.884 RESID 87 (T): 3.410 0.171 0.553 0.683 -1.276 0.888 RESID 88 (V): -0.082 -0.019 -1.629 -0.530 -0.414 0.713 RESID 89 (V): 1.248 0.012 0.293 -1.152 0.661 0.338 RESID 90 (F): 3.159 0.190 0.666 1.230 0.497 -0.383 RESID 91 (D): 1.986 -0.135 ----- 0.561 -0.538 0.184 RESID 92 (D): -2.204 -0.105 0.677 -1.370 -0.753 -0.362 RESID 93 (G): 1.202 ----- 1.046 0.376 ----- 0.702 RESID 94 (D): 3.321 -0.075 0.061 1.536 -0.997 0.138 RESID 95 (E): -1.558 0.549 2.557 -0.354 1.297 0.051 RESID 96 (R): -2.594 0.273 0.600 -0.202 0.954 0.171 RESID 97 (T): 2.641 0.270 -0.450 1.244 0.267 0.629 RESID 98 (L): 3.049 0.132 -0.018 0.366 3.243 0.777 RESID 99 (R): -2.108 0.149 -0.024 -2.924 0.391 -0.080 RESID 100 (R): -0.876 -0.145 -0.242 -1.270 0.394 1.022 RESID 101 (T): -8.428 0.250 1.172 -2.232 0.059 -0.924 RESID 102 (S): 0.648 -0.125 -0.842 1.789 1.423 -0.052 RESID 103 (L): -0.845 0.014 -0.317 -0.604 -2.260 0.065 RESID 104 (C): -0.906 0.110 -0.609 -2.168 2.919 -0.099 RESID 105 (L): 5.264 0.074 ----- -2.442 -0.516 0.771 RESID 106 (K): ----- -0.122 0.051 1.251 -2.009 ----- RESID 107 (G): 2.792 ----- 0.040 0.883 ----- 0.260 RESID 108 (E): -2.251 0.003 -0.592 -3.199 0.526 0.126 RESID 109 (R): 2.798 ----- 0.243 -0.541 1.411 0.188 RESID 111 (F): ----- -0.164 0.846 -0.165 -0.356 ----- RESID 112 (A): -2.849 0.144 0.673 -0.742 0.959 0.077 RESID 113 (E): 0.122 -0.256 0.447 0.644 0.011 -0.156 RESID 114 (S): ----- -0.223 -0.111 -0.536 -0.201 ----- RESID 115 (E): 2.909 -0.200 1.741 1.512 -1.536 0.586 RESID 116 (T): 0.819 -0.025 -0.497 -0.591 1.415 -0.121 RESID 117 (L): 0.597 0.310 0.722 -0.911 1.808 -0.159 DATA CS_STAT_INFO N RMS: 3.097 ppm Count: 108 Average Difference: -0.213 +/- 3.104 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 119 Average Difference: -0.048 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.108 ppm Count: 108 Average Difference: -0.227 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.337 ppm Count: 115 Average Difference: -0.048 +/- 1.342 ppm DATA CS_STAT_INFO CB RMS: 1.140 ppm Count: 108 Average Difference: -0.214 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 108 Average Difference: -0.139 +/- 0.468 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 119.890 -1.052 RESID 2 (D): HA 4.584 4.584 4.767 -0.183 RESID 2 (D): C 175.880 175.880 176.469 -0.589 RESID 2 (D): CA 54.177 54.177 54.511 -0.334 RESID 2 (D): CB 41.137 41.137 42.496 -1.359 RESID 2 (D): H 8.255 8.255 8.628 -0.373 RESID 3 (E): N 121.777 121.777 118.717 3.060 RESID 3 (E): HA 4.569 4.569 4.688 -0.119 RESID 3 (E): CA 54.319 54.319 54.105 0.214 RESID 3 (E): CB 29.818 29.818 31.516 -1.698 RESID 3 (E): H 8.103 8.103 7.658 0.445 RESID 4 (P): HA 4.370 4.370 4.405 -0.035 RESID 4 (P): CA 63.576 63.576 63.088 0.488 RESID 4 (P): CB 32.205 32.205 31.573 0.632 RESID 5 (A): HA 4.038 4.038 4.515 -0.477 RESID 5 (A): C 175.544 175.544 176.027 -0.483 RESID 5 (A): CA 54.505 54.505 51.978 2.527 RESID 5 (A): CB 19.546 19.546 19.798 -0.252 RESID 6 (Y): N 107.946 107.946 113.355 -5.409 RESID 6 (Y): HA 4.647 4.647 4.721 -0.074 RESID 6 (Y): C 173.349 173.349 172.884 0.465 RESID 6 (Y): CA 55.269 55.269 57.237 -1.968 RESID 6 (Y): CB 39.125 39.125 37.305 1.820 RESID 6 (Y): H 6.932 6.932 7.809 -0.877 RESID 7 (L): N 120.020 120.020 124.930 -4.910 RESID 7 (L): HA 4.716 4.716 4.749 -0.033 RESID 7 (L): C 176.112 176.112 175.224 0.888 RESID 7 (L): CA 52.914 52.914 54.236 -1.322 RESID 7 (L): CB 43.100 43.100 45.439 -2.339 RESID 7 (L): H 8.863 8.863 7.985 0.878 RESID 8 (T): N 106.336 106.336 112.406 -6.070 RESID 8 (T): HA 4.743 4.743 4.633 0.110 RESID 8 (T): C 177.172 177.172 173.260 3.912 RESID 8 (T): CA 59.716 59.716 60.318 -0.602 RESID 8 (T): CB 71.777 71.777 71.073 0.704 RESID 8 (T): H 7.412 7.412 8.365 -0.953 RESID 9 (V): N 122.980 122.980 120.950 2.030 RESID 9 (V): HA 3.320 3.320 3.931 -0.611 RESID 9 (V): C 176.630 176.630 176.672 -0.042 RESID 9 (V): CA 65.482 65.482 63.700 1.782 RESID 9 (V): CB 32.041 32.041 31.955 0.086 RESID 9 (V): H 8.813 8.813 8.472 0.341 RESID 10 (G): N 115.127 115.127 114.426 0.701 RESID 10 (G): C 174.375 174.375 174.176 0.199 RESID 10 (G): CA 44.561 44.561 45.157 -0.596 RESID 10 (G): H 9.113 9.113 8.953 0.160 RESID 11 (T): N 117.514 117.514 119.015 -1.501 RESID 11 (T): HA 5.156 5.156 4.471 0.685 RESID 11 (T): C 173.966 173.966 173.684 0.282 RESID 11 (T): CA 64.658 64.658 61.603 3.055 RESID 11 (T): CB 69.413 69.413 69.383 0.030 RESID 11 (T): H 7.572 7.572 7.839 -0.267 RESID 12 (D): N 127.321 127.321 127.875 -0.554 RESID 12 (D): HA 5.136 5.136 4.696 0.440 RESID 12 (D): C 173.250 173.250 175.579 -2.329 RESID 12 (D): CA 54.939 54.939 55.310 -0.371 RESID 12 (D): CB 41.760 41.760 41.402 0.358 RESID 12 (D): H 8.610 8.610 8.707 -0.097 RESID 13 (V): N 115.580 115.580 118.699 -3.119 RESID 13 (V): HA 5.002 5.002 4.680 0.322 RESID 13 (V): C 174.516 174.516 173.887 0.629 RESID 13 (V): CA 58.807 58.807 59.607 -0.800 RESID 13 (V): CB 36.367 36.367 35.288 1.079 RESID 13 (V): H 8.766 8.766 8.225 0.541 RESID 14 (S): N 115.027 115.027 115.665 -0.638 RESID 14 (S): HA 5.343 5.343 5.064 0.279 RESID 14 (S): C 173.422 173.422 173.224 0.198 RESID 14 (S): CA 57.514 57.514 57.815 -0.301 RESID 14 (S): CB 64.921 64.921 64.766 0.154 RESID 14 (S): H 8.811 8.811 8.531 0.280 RESID 15 (A): N 125.480 125.480 127.674 -2.194 RESID 15 (A): HA 5.149 5.149 5.519 -0.370 RESID 15 (A): C 175.845 175.845 176.258 -0.413 RESID 15 (A): CA 50.674 50.674 49.434 1.240 RESID 15 (A): CB 23.037 23.037 21.982 1.055 RESID 15 (A): H 9.245 9.245 9.194 0.051 RESID 16 (K): N 123.289 123.289 122.350 0.939 RESID 16 (K): HA 4.058 4.058 4.568 -0.510 RESID 16 (K): C 175.747 175.747 175.353 0.394 RESID 16 (K): CA 56.763 56.763 55.801 0.962 RESID 16 (K): CB 32.022 32.022 33.730 -1.708 RESID 16 (K): H 8.784 8.784 8.383 0.401 RESID 17 (Y): N 127.536 127.536 122.538 4.998 RESID 17 (Y): HA 4.459 4.459 4.622 -0.163 RESID 17 (Y): C 175.738 175.738 174.936 0.802 RESID 17 (Y): CA 57.345 57.345 58.005 -0.660 RESID 17 (Y): CB 40.396 40.396 40.878 -0.482 RESID 17 (Y): H 8.920 8.920 9.158 -0.238 RESID 18 (R): N 125.391 125.391 124.970 0.421 RESID 18 (R): HA 3.540 3.540 3.979 -0.439 RESID 18 (R): CA 56.973 56.973 56.418 0.555 RESID 18 (R): CB 27.470 27.470 28.516 -1.046 RESID 18 (R): H 8.862 8.862 9.193 -0.331 RESID 19 (G): N 103.803 103.803 102.788 1.015 RESID 19 (G): C 173.241 173.241 173.303 -0.062 RESID 19 (G): CA 45.555 45.555 44.857 0.698 RESID 19 (G): H 8.421 8.421 8.361 0.060 RESID 20 (A): N 123.345 123.345 121.228 2.117 RESID 20 (A): HA 4.679 4.679 4.707 -0.028 RESID 20 (A): C 175.925 175.925 175.184 0.741 RESID 20 (A): CA 50.596 50.596 50.861 -0.265 RESID 20 (A): CB 21.842 21.842 21.558 0.284 RESID 20 (A): H 7.628 7.628 7.248 0.380 RESID 21 (F): N 120.481 120.481 120.612 -0.131 RESID 21 (F): HA 4.683 4.683 5.106 -0.423 RESID 21 (F): C 176.534 176.534 176.082 0.452 RESID 21 (F): CA 59.640 59.640 57.973 1.667 RESID 21 (F): CB 39.526 39.526 40.893 -1.367 RESID 21 (F): H 8.825 8.825 8.530 0.295 RESID 22 (C): N 123.407 123.407 124.118 -0.711 RESID 22 (C): HA 4.933 4.933 4.727 0.206 RESID 22 (C): C 173.442 173.442 173.290 0.152 RESID 22 (C): CA 57.948 57.948 56.666 1.282 RESID 22 (C): CB 31.796 31.796 31.121 0.675 RESID 22 (C): H 9.190 9.190 9.392 -0.202 RESID 23 (E): N 122.584 122.584 125.975 -3.391 RESID 23 (E): HA 4.669 4.669 4.059 0.610 RESID 23 (E): C 175.777 175.777 174.587 1.190 RESID 23 (E): CA 57.336 57.336 57.252 0.084 RESID 23 (E): CB 30.404 30.404 30.021 0.383 RESID 23 (E): H 8.859 8.859 8.749 0.110 RESID 24 (A): N 124.260 124.260 125.288 -1.028 RESID 24 (A): HA 4.774 4.774 4.934 -0.160 RESID 24 (A): C 175.597 175.597 175.027 0.570 RESID 24 (A): CA 50.732 50.732 51.667 -0.935 RESID 24 (A): CB 23.122 23.122 23.318 -0.196 RESID 24 (A): H 9.028 9.028 9.125 -0.097 RESID 25 (K): N 117.881 117.881 123.669 -5.788 RESID 25 (K): HA 5.198 5.198 4.675 0.523 RESID 25 (K): C 177.312 177.312 176.471 0.841 RESID 25 (K): CA 54.473 54.473 53.896 0.577 RESID 25 (K): CB 36.623 36.623 34.343 2.280 RESID 25 (K): H 7.775 7.775 8.461 -0.686 RESID 26 (I): N 121.381 121.381 127.039 -5.658 RESID 26 (I): HA 3.931 3.931 4.116 -0.185 RESID 26 (I): C 175.564 175.564 175.980 -0.416 RESID 26 (I): CA 63.218 63.218 63.455 -0.237 RESID 26 (I): CB 37.161 37.161 37.485 -0.324 RESID 26 (I): H 8.263 8.263 8.230 0.033 RESID 27 (K): N 133.622 133.622 127.639 5.983 RESID 27 (K): HA 4.507 4.507 4.528 -0.021 RESID 27 (K): C 175.345 175.345 176.533 -1.188 RESID 27 (K): CA 57.910 57.910 56.308 1.602 RESID 27 (K): CB 35.390 35.390 35.499 -0.109 RESID 27 (K): H 9.789 9.789 9.333 0.456 RESID 28 (T): N 111.411 111.411 114.649 -3.238 RESID 28 (T): HA 4.619 4.619 4.583 0.036 RESID 28 (T): C 172.160 172.160 172.538 -0.378 RESID 28 (T): CA 61.408 61.408 60.789 0.619 RESID 28 (T): CB 72.257 72.257 72.047 0.210 RESID 28 (T): H 7.752 7.752 7.802 -0.050 RESID 29 (V): N 124.542 124.542 121.239 3.303 RESID 29 (V): HA 4.519 4.519 4.199 0.320 RESID 29 (V): C 175.001 175.001 174.376 0.625 RESID 29 (V): CA 61.426 61.426 61.821 -0.395 RESID 29 (V): CB 35.360 35.360 34.998 0.362 RESID 29 (V): H 8.951 8.951 8.442 0.509 RESID 30 (K): N 130.131 130.131 128.541 1.590 RESID 30 (K): HA 4.634 4.634 4.617 0.017 RESID 30 (K): C 175.253 175.253 174.304 0.949 RESID 30 (K): CA 54.549 54.549 54.717 -0.168 RESID 30 (K): CB 32.410 32.410 34.739 -2.329 RESID 30 (K): H 8.570 8.570 8.288 0.282 RESID 31 (R): N 127.465 127.465 126.535 0.930 RESID 31 (R): HA 4.017 4.017 4.459 -0.442 RESID 31 (R): C 176.421 176.421 175.104 1.317 RESID 31 (R): CA 56.724 56.724 55.325 1.399 RESID 31 (R): CB 31.226 31.226 30.549 0.677 RESID 31 (R): H 8.595 8.595 8.485 0.110 RESID 32 (L): N 131.059 131.059 125.965 5.094 RESID 32 (L): HA 4.359 4.359 4.815 -0.456 RESID 32 (L): C 173.077 173.077 175.491 -2.414 RESID 32 (L): CA 56.637 56.637 52.909 3.728 RESID 32 (L): CB 43.333 43.333 45.171 -1.838 RESID 32 (L): H 8.616 8.616 8.485 0.131 RESID 33 (V): N 127.121 127.121 120.138 6.983 RESID 33 (V): HA 4.791 4.791 4.520 0.271 RESID 33 (V): C 175.123 175.123 175.876 -0.753 RESID 33 (V): CA 60.656 60.656 61.034 -0.378 RESID 33 (V): CB 34.205 34.205 34.206 -0.001 RESID 33 (V): H 9.038 9.038 8.413 0.625 RESID 34 (K): N 125.690 125.690 128.665 -2.975 RESID 34 (K): HA 4.660 4.660 4.525 0.135 RESID 34 (K): C 175.669 175.669 175.931 -0.262 RESID 34 (K): CA 55.187 55.187 56.281 -1.094 RESID 34 (K): CB 33.157 33.157 31.872 1.285 RESID 34 (K): H 8.960 8.960 8.353 0.607 RESID 35 (V): N 127.084 127.084 126.158 0.926 RESID 35 (V): HA 4.491 4.491 4.468 0.023 RESID 35 (V): C 174.080 174.080 175.719 -1.639 RESID 35 (V): CA 61.135 61.135 61.543 -0.408 RESID 35 (V): CB 33.020 33.020 31.861 1.159 RESID 35 (V): H 9.319 9.319 9.057 0.262 RESID 36 (K): N 129.421 129.421 128.946 0.475 RESID 36 (K): HA 5.168 5.168 4.639 0.529 RESID 36 (K): C 176.206 176.206 175.641 0.565 RESID 36 (K): CA 55.380 55.380 56.145 -0.765 RESID 36 (K): CB 34.432 34.432 33.370 1.062 RESID 36 (K): H 8.975 8.975 9.209 -0.234 RESID 37 (V): N 120.090 120.090 121.746 -1.656 RESID 37 (V): HA 5.317 5.317 5.414 -0.097 RESID 37 (V): C 173.716 173.716 173.715 0.001 RESID 37 (V): CA 58.133 58.133 58.987 -0.855 RESID 37 (V): CB 35.047 35.047 35.644 -0.597 RESID 37 (V): H 9.242 9.242 9.118 0.124 RESID 38 (L): N 123.377 123.377 123.781 -0.404 RESID 38 (L): HA 4.953 4.953 4.772 0.181 RESID 38 (L): C 177.236 177.236 175.364 1.872 RESID 38 (L): CA 53.150 53.150 52.997 0.153 RESID 38 (L): CB 43.907 43.907 43.276 0.631 RESID 38 (L): H 8.949 8.949 8.858 0.091 RESID 39 (L): N 127.652 127.652 129.378 -1.726 RESID 39 (L): HA 4.376 4.376 4.087 0.289 RESID 39 (L): C 177.898 177.898 176.995 0.903 RESID 39 (L): CA 55.332 55.332 56.150 -0.818 RESID 39 (L): CB 40.695 40.695 41.729 -1.034 RESID 39 (L): H 9.341 9.341 9.093 0.248 RESID 40 (K): N 124.530 124.530 124.575 -0.045 RESID 40 (K): HA 4.022 4.022 4.106 -0.084 RESID 40 (K): C 179.076 179.076 178.133 0.943 RESID 40 (K): CA 58.786 58.786 58.361 0.425 RESID 40 (K): CB 32.793 32.793 32.398 0.395 RESID 40 (K): H 8.173 8.173 8.496 -0.323 RESID 41 (Q): N 116.335 116.335 118.892 -2.557 RESID 41 (Q): HA 4.078 4.078 4.232 -0.154 RESID 41 (Q): C 177.007 177.007 177.552 -0.545 RESID 41 (Q): CA 58.678 58.678 57.910 0.768 RESID 41 (Q): CB 28.351 28.351 28.922 -0.571 RESID 41 (Q): H 9.138 9.138 8.063 1.075 RESID 42 (D): N 113.539 113.539 116.979 -3.440 RESID 42 (D): HA 4.683 4.683 4.602 0.081 RESID 42 (D): C 175.950 175.950 176.371 -0.421 RESID 42 (D): CA 53.303 53.303 54.276 -0.973 RESID 42 (D): CB 41.909 41.909 41.418 0.491 RESID 42 (D): H 7.208 7.208 8.009 -0.801 RESID 43 (N): N 115.502 115.502 113.711 1.791 RESID 43 (N): HA 4.483 4.483 4.505 -0.022 RESID 43 (N): C 174.656 174.656 173.643 1.013 RESID 43 (N): CA 54.722 54.722 54.550 0.172 RESID 43 (N): CB 38.143 38.143 37.777 0.366 RESID 43 (N): H 8.179 8.179 8.268 -0.089 RESID 44 (T): N 109.395 109.395 110.435 -1.040 RESID 44 (T): HA 4.530 4.530 4.579 -0.049 RESID 44 (T): C 173.736 173.736 174.295 -0.559 RESID 44 (T): CA 61.091 61.091 61.234 -0.143 RESID 44 (T): CB 71.334 71.334 69.904 1.429 RESID 44 (T): H 7.697 7.697 7.831 -0.134 RESID 45 (T): N 114.476 114.476 118.925 -4.449 RESID 45 (T): HA 5.573 5.573 5.092 0.481 RESID 45 (T): C 175.019 175.019 174.441 0.578 RESID 45 (T): CA 60.827 60.827 61.689 -0.862 RESID 45 (T): CB 71.075 71.075 70.317 0.758 RESID 45 (T): H 8.395 8.395 8.444 -0.049 RESID 46 (Q): N 122.621 122.621 121.384 1.237 RESID 46 (Q): HA 4.631 4.631 4.514 0.117 RESID 46 (Q): C 172.975 172.975 173.914 -0.939 RESID 46 (Q): CA 54.370 54.370 56.016 -1.646 RESID 46 (Q): CB 32.553 32.553 32.291 0.262 RESID 46 (Q): H 8.816 8.816 8.893 -0.077 RESID 47 (L): N 125.035 125.035 127.870 -2.835 RESID 47 (L): HA 5.190 5.190 4.969 0.221 RESID 47 (L): C 176.525 176.525 175.013 1.512 RESID 47 (L): CA 53.818 53.818 54.190 -0.372 RESID 47 (L): CB 43.173 43.173 43.205 -0.032 RESID 47 (L): H 8.578 8.578 8.505 0.073 RESID 48 (V): N 120.214 120.214 123.747 -3.533 RESID 48 (V): HA 4.839 4.839 4.529 0.310 RESID 48 (V): C 174.721 174.721 174.566 0.155 RESID 48 (V): CA 58.835 58.835 59.876 -1.041 RESID 48 (V): CB 35.456 35.456 36.221 -0.765 RESID 48 (V): H 9.217 9.217 8.086 1.131 RESID 49 (Q): N 118.650 118.650 120.099 -1.449 RESID 49 (Q): HA 5.185 5.185 4.398 0.787 RESID 49 (Q): C 177.905 177.905 176.441 1.464 RESID 49 (Q): CA 54.900 54.900 56.598 -1.698 RESID 49 (Q): CB 30.656 30.656 29.154 1.502 RESID 49 (Q): H 8.352 8.352 8.547 -0.195 RESID 50 (D): N 119.627 119.627 116.559 3.068 RESID 50 (D): HA 3.992 3.992 4.412 -0.420 RESID 50 (D): C 176.538 176.538 176.746 -0.208 RESID 50 (D): CA 57.977 57.977 56.395 1.583 RESID 50 (D): CB 40.901 40.901 40.141 0.760 RESID 50 (D): H 8.740 8.740 8.883 -0.143 RESID 51 (D): N 116.688 116.688 118.854 -2.166 RESID 51 (D): HA 4.560 4.560 4.457 0.103 RESID 51 (D): C 177.172 177.172 178.117 -0.945 RESID 51 (D): CA 55.237 55.237 56.621 -1.384 RESID 51 (D): CB 39.358 39.358 40.640 -1.282 RESID 51 (D): H 8.275 8.275 8.337 -0.062 RESID 52 (Q): N 117.840 117.840 117.527 0.313 RESID 52 (Q): HA 4.450 4.450 4.386 0.064 RESID 52 (Q): C 174.622 174.622 176.753 -2.131 RESID 52 (Q): CA 55.221 55.221 56.684 -1.463 RESID 52 (Q): CB 29.899 29.899 29.382 0.517 RESID 52 (Q): H 8.115 8.115 7.919 0.196 RESID 53 (V): N 118.882 118.882 118.873 0.009 RESID 53 (V): HA 4.597 4.597 4.708 -0.111 RESID 53 (V): C 174.935 174.935 175.461 -0.526 RESID 53 (V): CA 61.655 61.655 61.000 0.655 RESID 53 (V): CB 33.940 33.940 33.328 0.612 RESID 53 (V): H 7.610 7.610 7.523 0.087 RESID 54 (K): N 128.246 128.246 123.107 5.139 RESID 54 (K): HA 4.731 4.731 4.732 -0.001 RESID 54 (K): C 175.345 175.345 175.646 -0.301 RESID 54 (K): CA 55.359 55.359 54.542 0.817 RESID 54 (K): CB 33.828 33.828 35.509 -1.681 RESID 54 (K): H 9.315 9.315 9.025 0.290 RESID 55 (G): N 116.407 116.407 108.699 7.708 RESID 55 (G): C 178.270 178.270 172.035 6.235 RESID 55 (G): CA 43.534 43.534 44.324 -0.790 RESID 55 (G): H 8.407 8.407 8.359 0.048 RESID 56 (P): HA 4.273 4.273 4.487 -0.214 RESID 56 (P): C 175.591 175.591 176.199 -0.608 RESID 56 (P): CA 62.441 62.441 62.316 0.125 RESID 56 (P): CB 32.222 32.222 32.407 -0.185 RESID 57 (L): N 119.970 119.970 124.040 -4.070 RESID 57 (L): HA 4.270 4.270 4.434 -0.164 RESID 57 (L): C 175.091 175.091 176.008 -0.917 RESID 57 (L): CA 52.372 52.372 54.377 -2.005 RESID 57 (L): CB 39.873 39.873 41.002 -1.129 RESID 57 (L): H 8.168 8.168 8.333 -0.165 RESID 58 (R): N 123.115 123.115 123.060 0.055 RESID 58 (R): HA 4.490 4.490 4.552 -0.062 RESID 58 (R): C 174.954 174.954 174.672 0.282 RESID 58 (R): CA 54.351 54.351 54.299 0.052 RESID 58 (R): CB 33.535 33.535 33.740 -0.205 RESID 58 (R): H 7.273 7.273 7.726 -0.453 RESID 59 (V): N 125.715 125.715 124.551 1.164 RESID 59 (V): HA 3.262 3.262 3.646 -0.384 RESID 59 (V): C 177.394 177.394 176.662 0.732 RESID 59 (V): CA 66.212 66.212 64.794 1.418 RESID 59 (V): CB 30.977 30.977 31.637 -0.661 RESID 59 (V): H 9.002 9.002 8.685 0.317 RESID 60 (G): N 116.635 116.635 115.506 1.129 RESID 60 (G): C 173.529 173.529 173.745 -0.216 RESID 60 (G): CA 44.744 44.744 44.553 0.191 RESID 60 (G): H 9.127 9.127 8.712 0.415 RESID 61 (A): N 122.930 122.930 123.238 -0.308 RESID 61 (A): HA 4.298 4.298 4.725 -0.427 RESID 61 (A): C 176.220 176.220 176.056 0.164 RESID 61 (A): CA 52.556 52.556 50.512 2.044 RESID 61 (A): CB 20.509 20.509 20.728 -0.219 RESID 61 (A): H 7.979 7.979 8.464 -0.485 RESID 62 (I): N 120.945 120.945 120.947 -0.002 RESID 62 (I): HA 4.779 4.779 4.916 -0.137 RESID 62 (I): C 176.655 176.655 176.283 0.372 RESID 62 (I): CA 60.922 60.922 60.108 0.814 RESID 62 (I): CB 37.380 37.380 36.569 0.812 RESID 62 (I): H 8.031 8.031 8.316 -0.285 RESID 63 (V): N 121.115 121.115 123.394 -2.279 RESID 63 (V): HA 4.956 4.956 4.645 0.311 RESID 63 (V): C 174.534 174.534 174.178 0.356 RESID 63 (V): CA 58.974 58.974 58.835 0.139 RESID 63 (V): CB 35.771 35.771 34.017 1.754 RESID 63 (V): H 9.167 9.167 9.005 0.162 RESID 64 (E): N 117.558 117.558 119.271 -1.713 RESID 64 (E): HA 5.289 5.289 5.423 -0.134 RESID 64 (E): C 176.187 176.187 175.607 0.580 RESID 64 (E): CA 54.543 54.543 55.020 -0.477 RESID 64 (E): CB 33.620 33.620 32.610 1.010 RESID 64 (E): H 8.377 8.377 8.913 -0.536 RESID 65 (T): N 115.975 115.975 118.569 -2.594 RESID 65 (T): HA 5.450 5.450 4.862 0.588 RESID 65 (T): C 173.105 173.105 174.306 -1.201 RESID 65 (T): CA 59.430 59.430 60.113 -0.683 RESID 65 (T): CB 71.112 71.112 70.829 0.283 RESID 65 (T): H 9.359 9.359 8.903 0.456 RESID 66 (R): N 127.021 127.021 127.114 -0.093 RESID 66 (R): HA 4.152 4.152 4.402 -0.251 RESID 66 (R): C 177.079 177.079 176.606 0.473 RESID 66 (R): CA 56.124 56.124 56.838 -0.714 RESID 66 (R): CB 30.922 30.922 30.926 -0.004 RESID 66 (R): H 8.548 8.548 8.410 0.138 RESID 67 (T): N 117.840 117.840 116.662 1.178 RESID 67 (T): HA 4.632 4.632 4.614 0.018 RESID 67 (T): C 177.214 177.214 175.560 1.654 RESID 67 (T): CA 60.808 60.808 60.077 0.731 RESID 67 (T): CB 70.595 70.595 70.707 -0.111 RESID 67 (T): H 8.534 8.534 8.541 -0.007 RESID 68 (S): HA 3.956 3.956 4.195 -0.239 RESID 68 (S): C 175.134 175.134 174.830 0.304 RESID 68 (S): CA 61.543 61.543 61.124 0.419 RESID 68 (S): CB 62.934 62.934 63.266 -0.332 RESID 69 (D): N 118.728 118.728 117.379 1.349 RESID 69 (D): HA 4.650 4.650 4.669 -0.019 RESID 69 (D): C 177.078 177.078 176.463 0.615 RESID 69 (D): CA 53.419 53.419 53.919 -0.500 RESID 69 (D): CB 40.220 40.220 41.271 -1.051 RESID 69 (D): H 7.901 7.901 8.324 -0.423 RESID 70 (G): N 108.573 108.573 106.309 2.264 RESID 70 (G): C 174.047 174.047 174.469 -0.422 RESID 70 (G): CA 45.067 45.067 44.828 0.239 RESID 70 (G): H 8.142 8.142 7.695 0.447 RESID 71 (S): N 117.024 117.024 117.010 0.014 RESID 71 (S): HA 4.469 4.469 4.362 0.107 RESID 71 (S): C 173.326 173.326 173.151 0.175 RESID 71 (S): CA 57.966 57.966 58.036 -0.070 RESID 71 (S): CB 64.150 64.150 64.043 0.107 RESID 71 (S): H 7.995 7.995 7.496 0.499 RESID 72 (F): N 120.403 120.403 117.827 2.576 RESID 72 (F): HA 5.276 5.276 5.231 0.045 RESID 72 (F): C 176.392 176.392 175.898 0.494 RESID 72 (F): CA 57.829 57.829 57.351 0.478 RESID 72 (F): CB 41.489 41.489 41.784 -0.295 RESID 72 (F): H 8.827 8.827 8.234 0.593 RESID 73 (Q): N 119.800 119.800 122.916 -3.116 RESID 73 (Q): HA 4.887 4.887 4.727 0.160 RESID 73 (Q): C 174.916 174.916 174.908 0.008 RESID 73 (Q): CA 53.657 53.657 54.077 -0.420 RESID 73 (Q): CB 32.657 32.657 33.314 -0.657 RESID 73 (Q): H 9.081 9.081 9.096 -0.015 RESID 74 (E): N 122.621 122.621 122.353 0.268 RESID 74 (E): HA 4.773 4.773 4.667 0.106 RESID 74 (E): C 176.401 176.401 175.657 0.744 RESID 74 (E): CA 57.412 57.412 57.807 -0.395 RESID 74 (E): CB 31.253 31.253 30.675 0.578 RESID 74 (E): H 8.825 8.825 8.734 0.091 RESID 75 (A): N 127.763 127.763 126.042 1.721 RESID 75 (A): HA 5.175 5.175 4.734 0.441 RESID 75 (A): C 174.160 174.160 174.863 -0.703 RESID 75 (A): CA 50.978 50.978 51.112 -0.134 RESID 75 (A): CB 24.503 24.503 22.953 1.550 RESID 75 (A): H 9.324 9.324 9.195 0.129 RESID 76 (I): N 118.335 118.335 118.187 0.148 RESID 76 (I): HA 5.222 5.222 5.111 0.111 RESID 76 (I): C 177.150 177.150 175.879 1.271 RESID 76 (I): CA 59.117 59.117 59.434 -0.317 RESID 76 (I): CB 41.890 41.890 40.904 0.987 RESID 76 (I): H 8.649 8.649 7.952 0.697 RESID 77 (I): N 124.619 124.619 124.262 0.357 RESID 77 (I): HA 4.098 4.098 4.535 -0.437 RESID 77 (I): C 176.739 176.739 176.312 0.427 RESID 77 (I): CA 63.987 63.987 62.248 1.738 RESID 77 (I): CB 37.024 37.024 38.226 -1.202 RESID 77 (I): H 8.349 8.349 9.105 -0.756 RESID 78 (S): N 126.780 126.780 122.276 4.504 RESID 78 (S): HA 4.699 4.699 4.583 0.116 RESID 78 (S): C 174.118 174.118 174.228 -0.110 RESID 78 (S): CA 58.907 58.907 58.156 0.751 RESID 78 (S): CB 64.727 64.727 64.465 0.262 RESID 78 (S): H 9.710 9.710 9.341 0.369 RESID 79 (K): N 121.177 121.177 119.108 2.069 RESID 79 (K): HA 4.382 4.382 4.489 -0.107 RESID 79 (K): C 173.010 173.010 173.804 -0.794 RESID 79 (K): CA 56.673 56.673 56.183 0.490 RESID 79 (K): CB 36.865 36.865 35.670 1.194 RESID 79 (K): H 7.868 7.868 7.584 0.284 RESID 80 (L): N 125.102 125.102 121.696 3.406 RESID 80 (L): HA 5.026 5.026 5.249 -0.223 RESID 80 (L): C 175.819 175.819 176.351 -0.532 RESID 80 (L): CA 54.106 54.106 54.593 -0.486 RESID 80 (L): CB 45.553 45.553 44.728 0.825 RESID 80 (L): H 8.692 8.692 8.518 0.174 RESID 81 (T): N 118.106 118.106 115.685 2.421 RESID 81 (T): HA 4.546 4.546 4.615 -0.069 RESID 81 (T): C 173.018 173.018 173.522 -0.504 RESID 81 (T): CA 61.754 61.754 60.102 1.652 RESID 81 (T): CB 71.851 71.851 70.664 1.187 RESID 81 (T): H 8.750 8.750 8.739 0.011 RESID 82 (D): N 126.599 126.599 122.100 4.499 RESID 82 (D): HA 4.840 4.840 4.666 0.174 RESID 82 (D): CA 54.829 54.829 54.125 0.704 RESID 82 (D): CB 39.634 39.634 41.781 -2.147 RESID 82 (D): H 9.339 9.339 8.485 0.854 RESID 83 (A): N 136.152 136.152 125.546 10.606 RESID 83 (A): HA 4.680 4.680 4.305 0.375 RESID 83 (A): C 176.560 176.560 176.597 -0.037 RESID 83 (A): CA 50.776 50.776 51.647 -0.870 RESID 83 (A): CB 18.906 18.906 21.156 -2.250 RESID 83 (A): H 9.113 9.113 8.037 1.076 RESID 84 (S): N 116.369 116.369 115.634 0.735 RESID 84 (S): HA 4.475 4.475 4.311 0.165 RESID 84 (S): C 173.808 173.808 173.509 0.299 RESID 84 (S): CA 59.766 59.766 60.322 -0.556 RESID 84 (S): CB 63.351 63.351 63.404 -0.052 RESID 84 (S): H 8.317 8.317 7.659 0.658 RESID 85 (W): N 119.723 119.723 124.778 -5.055 RESID 85 (W): HA 4.799 4.799 4.770 0.029 RESID 85 (W): C 175.608 175.608 174.406 1.202 RESID 85 (W): CA 56.558 56.558 56.155 0.403 RESID 85 (W): CB 31.865 31.865 31.193 0.672 RESID 85 (W): H 8.077 8.077 8.831 -0.754 RESID 86 (Y): N 124.309 124.309 123.158 1.151 RESID 86 (Y): HA 4.992 4.992 5.118 -0.126 RESID 86 (Y): CA 57.639 57.639 56.271 1.368 RESID 86 (Y): CB 40.742 40.742 40.446 0.296 RESID 86 (Y): H 9.610 9.610 9.030 0.580 RESID 87 (T): N 122.657 122.657 120.153 2.504 RESID 87 (T): HA 5.310 5.310 5.327 -0.017 RESID 87 (T): C 174.290 174.290 174.343 -0.053 RESID 87 (T): CA 62.660 62.660 61.826 0.834 RESID 87 (T): CB 68.822 68.822 69.999 -1.177 RESID 87 (T): H 9.325 9.325 8.512 0.813 RESID 88 (V): N 123.613 123.613 122.476 1.137 RESID 88 (V): HA 5.083 5.083 5.217 -0.134 RESID 88 (V): C 172.726 172.726 174.756 -2.030 RESID 88 (V): CA 58.071 58.071 59.129 -1.058 RESID 88 (V): CB 33.404 33.404 33.824 -0.420 RESID 88 (V): H 9.442 9.442 9.187 0.255 RESID 89 (V): N 119.286 119.286 116.185 3.101 RESID 89 (V): HA 4.918 4.918 4.763 0.155 RESID 89 (V): C 176.176 176.176 176.211 -0.035 RESID 89 (V): CA 59.360 59.360 61.303 -1.943 RESID 89 (V): CB 34.782 34.782 34.417 0.365 RESID 89 (V): H 8.435 8.435 7.867 0.568 RESID 90 (F): N 127.934 127.934 125.621 2.313 RESID 90 (F): HA 4.747 4.747 4.996 -0.249 RESID 90 (F): C 177.731 177.731 177.533 0.198 RESID 90 (F): CA 58.065 58.065 57.660 0.405 RESID 90 (F): CB 40.317 40.317 39.674 0.643 RESID 90 (F): H 8.735 8.735 9.414 -0.679 RESID 91 (D): N 121.603 121.603 119.262 2.341 RESID 91 (D): HA 4.357 4.357 4.447 -0.090 RESID 91 (D): CA 57.471 57.471 56.691 0.780 RESID 91 (D): CB 40.659 40.659 41.035 -0.376 RESID 91 (D): H 9.276 9.276 8.868 0.408 RESID 92 (D): N 116.273 116.273 118.745 -2.472 RESID 92 (D): HA 4.574 4.574 4.648 -0.074 RESID 92 (D): C 177.618 177.618 176.883 0.735 RESID 92 (D): CA 53.476 53.476 54.707 -1.231 RESID 92 (D): CB 40.128 40.128 41.226 -1.098 RESID 92 (D): H 8.018 8.018 8.295 -0.277 RESID 93 (G): N 109.042 109.042 107.293 1.749 RESID 93 (G): C 174.406 174.406 173.215 1.191 RESID 93 (G): CA 45.053 45.053 44.735 0.318 RESID 93 (G): H 8.347 8.347 8.044 0.303 RESID 94 (D): N 123.182 123.182 122.107 1.075 RESID 94 (D): HA 4.702 4.702 4.660 0.042 RESID 94 (D): C 174.620 174.620 175.405 -0.785 RESID 94 (D): CA 54.745 54.745 54.417 0.328 RESID 94 (D): CB 41.303 41.303 40.508 0.796 RESID 94 (D): H 8.274 8.274 8.349 -0.075 RESID 95 (E): N 118.149 118.149 123.359 -5.210 RESID 95 (E): HA 5.786 5.786 5.209 0.577 RESID 95 (E): C 177.640 177.640 175.609 2.031 RESID 95 (E): CA 54.231 54.231 54.907 -0.677 RESID 95 (E): CB 33.865 33.865 31.884 1.981 RESID 95 (E): H 8.387 8.387 8.486 -0.099 RESID 96 (R): N 119.834 119.834 121.047 -1.213 RESID 96 (R): HA 4.865 4.865 4.756 0.109 RESID 96 (R): C 174.721 174.721 174.732 -0.011 RESID 96 (R): CA 54.026 54.026 54.190 -0.164 RESID 96 (R): CB 35.178 35.178 34.952 0.226 RESID 96 (R): H 8.519 8.519 8.457 0.062 RESID 97 (T): N 120.385 120.385 116.803 3.582 RESID 97 (T): HA 5.441 5.441 5.173 0.268 RESID 97 (T): C 174.023 174.023 174.233 -0.210 RESID 97 (T): CA 62.804 62.804 61.238 1.566 RESID 97 (T): CB 69.487 69.487 69.535 -0.048 RESID 97 (T): H 9.008 9.008 8.415 0.593 RESID 98 (L): N 128.226 128.226 120.707 7.519 RESID 98 (L): HA 5.190 5.190 5.470 -0.280 RESID 98 (L): C 175.844 175.844 175.068 0.776 RESID 98 (L): CA 53.907 53.907 53.773 0.134 RESID 98 (L): CB 47.907 47.907 44.987 2.920 RESID 98 (L): H 9.703 9.703 9.423 0.280 RESID 99 (R): N 118.418 118.418 119.483 -1.065 RESID 99 (R): HA 4.618 4.618 4.920 -0.302 RESID 99 (R): C 178.108 178.108 177.058 1.050 RESID 99 (R): CA 53.416 53.416 54.276 -0.860 RESID 99 (R): CB 31.262 31.262 31.900 -0.638 RESID 99 (R): H 8.681 8.681 8.300 0.381 RESID 100 (R): N 120.566 120.566 120.761 -0.195 RESID 100 (R): HA 3.835 3.835 3.910 -0.075 RESID 100 (R): C 177.729 177.729 177.964 -0.235 RESID 100 (R): CA 57.899 57.899 59.655 -1.756 RESID 100 (R): CB 30.214 30.214 29.626 0.588 RESID 100 (R): H 9.952 9.952 8.941 1.011 RESID 101 (T): N 102.896 102.896 112.077 -9.181 RESID 101 (T): HA 4.283 4.283 3.887 0.396 RESID 101 (T): C 176.169 176.169 175.041 1.128 RESID 101 (T): CA 62.961 62.961 65.734 -2.773 RESID 101 (T): CB 68.563 68.563 68.629 -0.066 RESID 101 (T): H 7.420 7.420 8.271 -0.851 RESID 102 (S): N 116.855 116.855 115.255 1.600 RESID 102 (S): HA 4.762 4.762 5.076 -0.314 RESID 102 (S): C 171.856 171.856 172.904 -1.048 RESID 102 (S): CA 59.275 59.275 57.935 1.340 RESID 102 (S): CB 64.945 64.945 63.030 1.915 RESID 102 (S): H 7.882 7.882 8.006 -0.124 RESID 103 (L): N 119.286 119.286 119.748 -0.462 RESID 103 (L): HA 5.201 5.201 5.200 0.001 RESID 103 (L): C 175.980 175.980 176.590 -0.610 RESID 103 (L): CA 53.449 53.449 53.669 -0.220 RESID 103 (L): CB 44.727 44.727 46.351 -1.624 RESID 103 (L): H 7.947 7.947 7.793 0.154 RESID 104 (C): N 118.960 118.960 120.285 -1.325 RESID 104 (C): HA 4.819 4.819 4.601 0.218 RESID 104 (C): C 174.284 174.284 174.910 -0.626 RESID 104 (C): CA 57.106 57.106 58.707 -1.601 RESID 104 (C): CB 29.803 29.803 25.402 4.401 RESID 104 (C): H 8.863 8.863 8.901 -0.038 RESID 105 (L): N 125.715 125.715 121.290 4.425 RESID 105 (L): HA 4.404 4.404 4.264 0.140 RESID 105 (L): CA 55.000 55.000 55.113 -0.113 RESID 105 (L): CB 41.900 41.900 42.456 -0.555 RESID 105 (L): H 8.968 8.968 7.881 1.087 RESID 106 (K): HA 4.301 4.301 4.059 0.242 RESID 106 (K): C 177.339 177.339 177.558 -0.219 RESID 106 (K): CA 57.712 57.712 57.849 -0.137 RESID 106 (K): CB 32.441 32.441 32.418 0.023 RESID 107 (G): N 111.957 111.957 106.860 5.097 RESID 107 (G): C 174.140 174.140 173.552 0.588 RESID 107 (G): CA 45.157 45.157 44.196 0.961 RESID 107 (G): H 8.643 8.643 7.831 0.812 RESID 108 (E): N 120.090 120.090 123.936 -3.846 RESID 108 (E): HA 4.318 4.318 4.192 0.126 RESID 108 (E): C 176.354 176.354 177.235 -0.881 RESID 108 (E): CA 56.101 56.101 57.554 -1.453 RESID 108 (E): CB 30.579 30.579 30.563 0.016 RESID 108 (E): H 8.158 8.158 8.447 -0.289 RESID 109 (R): N 122.003 122.003 116.791 5.212 RESID 109 (R): C 175.731 175.731 176.013 -0.282 RESID 109 (R): CA 55.916 55.916 58.471 -2.555 RESID 109 (R): CB 30.635 30.635 28.947 1.688 RESID 109 (R): H 8.510 8.510 8.390 0.120 RESID 111 (F): HA 4.571 4.571 4.760 -0.189 RESID 111 (F): C 175.276 175.276 175.752 -0.476 RESID 111 (F): CA 57.593 57.593 58.013 -0.420 RESID 111 (F): CB 39.744 39.744 40.918 -1.174 RESID 112 (A): N 125.996 125.996 120.638 5.358 RESID 112 (A): HA 4.303 4.303 4.412 -0.109 RESID 112 (A): C 177.575 177.575 177.520 0.055 RESID 112 (A): CA 52.392 52.392 52.679 -0.287 RESID 112 (A): CB 19.520 19.520 19.974 -0.454 RESID 112 (A): H 8.391 8.391 8.312 0.079 RESID 113 (E): N 120.399 120.399 116.579 3.820 RESID 113 (E): HA 4.266 4.266 4.374 -0.108 RESID 113 (E): C 176.686 176.686 175.583 1.103 RESID 113 (E): CA 56.857 56.857 56.565 0.292 RESID 113 (E): CB 30.130 30.130 30.730 -0.600 RESID 113 (E): H 8.468 8.468 8.664 -0.196 RESID 114 (S): HA 4.353 4.353 4.666 -0.313 RESID 114 (S): C 174.525 174.525 173.763 0.762 RESID 114 (S): CA 58.492 58.492 58.255 0.236 RESID 114 (S): CB 63.942 63.942 63.882 0.060 RESID 115 (E): N 122.896 122.896 122.510 0.386 RESID 115 (E): HA 4.373 4.373 4.429 -0.056 RESID 115 (E): C 176.533 176.533 177.121 -0.588 RESID 115 (E): CA 56.720 56.720 57.125 -0.405 RESID 115 (E): CB 30.489 30.489 30.014 0.475 RESID 115 (E): H 8.501 8.501 8.674 -0.173 RESID 116 (T): N 115.874 115.874 110.392 5.482 RESID 116 (T): HA 4.345 4.345 4.660 -0.315 RESID 116 (T): C 174.303 174.303 173.894 0.409 RESID 116 (T): CA 61.908 61.908 61.443 0.465 RESID 116 (T): CB 69.782 69.782 71.028 -1.246 RESID 116 (T): H 8.304 8.304 8.075 0.229 RESID 117 (L): N 125.712 125.712 122.181 3.531 RESID 117 (L): HA 4.360 4.360 4.437 -0.077 RESID 117 (L): C 176.245 176.245 175.711 0.534 RESID 117 (L): CA 54.957 54.957 56.047 -1.090 RESID 117 (L): CB 42.448 42.448 42.880 -0.432 RESID 117 (L): H 8.453 8.453 8.360 0.093 N HA C CA CB H RESID 3 (E): 3.060 -0.119 ----- 0.214 -1.698 0.445 RESID 4 (P): ----- -0.035 ----- 0.488 0.632 ----- RESID 5 (A): ----- -0.477 -0.483 2.527 -0.252 ----- RESID 6 (Y): -5.409 -0.074 0.465 -1.968 1.820 -0.877 RESID 7 (L): -4.910 -0.033 0.888 -1.322 -2.339 0.878 RESID 8 (T): -6.070 0.110 3.912 -0.602 0.704 -0.953 RESID 9 (V): 2.030 -0.611 -0.042 1.782 0.086 0.341 RESID 10 (G): 0.701 ----- 0.199 -0.596 ----- 0.160 RESID 11 (T): -1.501 0.685 0.282 3.055 0.030 -0.267 RESID 12 (D): -0.554 0.440 -2.329 -0.371 0.358 -0.097 RESID 13 (V): -3.119 0.322 0.629 -0.800 1.079 0.541 RESID 14 (S): -0.638 0.279 0.198 -0.301 0.154 0.280 RESID 15 (A): -2.194 -0.370 -0.413 1.240 1.055 0.051 RESID 16 (K): 0.939 -0.510 0.394 0.962 -1.708 0.401 RESID 17 (Y): 4.998 -0.163 0.802 -0.660 -0.482 -0.238 RESID 18 (R): 0.421 -0.439 ----- 0.555 -1.046 -0.331 RESID 19 (G): 1.015 ----- -0.062 0.698 ----- 0.060 RESID 20 (A): 2.117 -0.028 0.741 -0.265 0.284 0.380 RESID 21 (F): -0.131 -0.423 0.452 1.667 -1.367 0.295 RESID 22 (C): -0.711 0.206 0.152 1.282 0.675 -0.202 RESID 23 (E): -3.391 0.610 1.190 0.084 0.383 0.110 RESID 24 (A): -1.028 -0.160 0.570 -0.935 -0.196 -0.097 RESID 25 (K): -5.788 0.523 0.841 0.577 2.280 -0.686 RESID 26 (I): -5.658 -0.185 -0.416 -0.237 -0.324 0.033 RESID 27 (K): 5.983 -0.021 -1.188 1.602 -0.109 0.456 RESID 28 (T): -3.238 0.036 -0.378 0.619 0.210 -0.050 RESID 29 (V): 3.303 0.320 0.625 -0.395 0.362 0.509 RESID 30 (K): 1.590 0.017 0.949 -0.168 -2.329 0.282 RESID 31 (R): 0.930 -0.442 1.317 1.399 0.677 0.110 RESID 32 (L): 5.094 -0.456 -2.414 3.728 -1.838 0.131 RESID 33 (V): 6.983 0.271 -0.753 -0.378 -0.001 0.625 RESID 34 (K): -2.975 0.135 -0.262 -1.094 1.285 0.607 RESID 35 (V): 0.926 0.023 -1.639 -0.408 1.159 0.262 RESID 36 (K): 0.475 0.529 0.565 -0.765 1.062 -0.234 RESID 37 (V): -1.656 -0.097 0.001 -0.855 -0.597 0.124 RESID 38 (L): -0.404 0.181 1.872 0.153 0.631 0.091 RESID 39 (L): -1.726 0.289 0.903 -0.818 -1.034 0.248 RESID 40 (K): -0.045 -0.084 0.943 0.425 0.395 -0.323 RESID 41 (Q): -2.557 -0.154 -0.545 0.768 -0.571 1.075 RESID 42 (D): -3.440 0.081 -0.421 -0.973 0.491 -0.801 RESID 43 (N): 1.791 -0.022 1.013 0.172 0.366 -0.089 RESID 44 (T): -1.040 -0.049 -0.559 -0.143 1.429 -0.134 RESID 45 (T): -4.449 0.481 0.578 -0.862 0.758 -0.049 RESID 46 (Q): 1.237 0.117 -0.939 -1.646 0.262 -0.077 RESID 47 (L): -2.835 0.221 1.512 -0.372 -0.032 0.073 RESID 48 (V): -3.533 0.310 0.155 -1.041 -0.765 1.131 RESID 49 (Q): -1.449 0.787 1.464 -1.698 1.502 -0.195 RESID 50 (D): 3.068 -0.420 -0.208 1.583 0.760 -0.143 RESID 51 (D): -2.166 0.103 -0.945 -1.384 -1.282 -0.062 RESID 52 (Q): 0.313 0.064 -2.131 -1.463 0.517 0.196 RESID 53 (V): 0.009 -0.111 -0.526 0.655 0.612 0.087 RESID 54 (K): 5.139 -0.001 -0.301 0.817 -1.681 0.290 RESID 55 (G): 7.708 ----- 6.235 -0.790 ----- 0.048 RESID 56 (P): ----- -0.214 -0.608 0.125 -0.185 ----- RESID 57 (L): -4.070 -0.164 -0.917 -2.005 -1.129 -0.165 RESID 58 (R): 0.055 -0.062 0.282 0.052 -0.205 -0.453 RESID 59 (V): 1.164 -0.384 0.732 1.418 -0.661 0.317 RESID 60 (G): 1.129 ----- -0.216 0.191 ----- 0.415 RESID 61 (A): -0.308 -0.427 0.164 2.044 -0.219 -0.485 RESID 62 (I): -0.002 -0.137 0.372 0.814 0.812 -0.285 RESID 63 (V): -2.279 0.311 0.356 0.139 1.754 0.162 RESID 64 (E): -1.713 -0.134 0.580 -0.477 1.010 -0.536 RESID 65 (T): -2.594 0.588 -1.201 -0.683 0.283 0.456 RESID 66 (R): -0.093 -0.251 0.473 -0.714 -0.004 0.138 RESID 67 (T): 1.178 0.018 1.654 0.731 -0.111 -0.007 RESID 68 (S): ----- -0.239 0.304 0.419 -0.332 ----- RESID 69 (D): 1.349 -0.019 0.615 -0.500 -1.051 -0.423 RESID 70 (G): 2.264 ----- -0.422 0.239 ----- 0.447 RESID 71 (S): 0.014 0.107 0.175 -0.070 0.107 0.499 RESID 72 (F): 2.576 0.045 0.494 0.478 -0.295 0.593 RESID 73 (Q): -3.116 0.160 0.008 -0.420 -0.657 -0.015 RESID 74 (E): 0.268 0.106 0.744 -0.395 0.578 0.091 RESID 75 (A): 1.721 0.441 -0.703 -0.134 1.550 0.129 RESID 76 (I): 0.148 0.111 1.271 -0.317 0.987 0.697 RESID 77 (I): 0.357 -0.437 0.427 1.738 -1.202 -0.756 RESID 78 (S): 4.504 0.116 -0.110 0.751 0.262 0.369 RESID 79 (K): 2.069 -0.107 -0.794 0.490 1.194 0.284 RESID 80 (L): 3.406 -0.223 -0.532 -0.486 0.825 0.174 RESID 81 (T): 2.421 -0.069 -0.504 1.652 1.187 0.011 RESID 82 (D): 4.499 0.174 ----- 0.704 -2.147 0.854 RESID 83 (A): 10.606 0.375 -0.037 -0.870 -2.250 1.076 RESID 84 (S): 0.735 0.165 0.299 -0.556 -0.052 0.658 RESID 85 (W): -5.055 0.029 1.202 0.403 0.672 -0.754 RESID 86 (Y): 1.151 -0.126 ----- 1.368 0.296 0.580 RESID 87 (T): 2.504 -0.017 -0.053 0.834 -1.177 0.813 RESID 88 (V): 1.137 -0.134 -2.030 -1.058 -0.420 0.255 RESID 89 (V): 3.101 0.155 -0.035 -1.943 0.365 0.568 RESID 90 (F): 2.313 -0.249 0.198 0.405 0.643 -0.679 RESID 91 (D): 2.341 -0.090 ----- 0.780 -0.376 0.408 RESID 92 (D): -2.472 -0.074 0.735 -1.231 -1.098 -0.277 RESID 93 (G): 1.749 ----- 1.191 0.318 ----- 0.303 RESID 94 (D): 1.075 0.042 -0.785 0.328 0.796 -0.075 RESID 95 (E): -5.210 0.577 2.031 -0.677 1.981 -0.099 RESID 96 (R): -1.213 0.109 -0.011 -0.164 0.226 0.062 RESID 97 (T): 3.582 0.268 -0.210 1.566 -0.048 0.593 RESID 98 (L): 7.519 -0.280 0.776 0.134 2.920 0.280 RESID 99 (R): -1.065 -0.302 1.050 -0.860 -0.638 0.381 RESID 100 (R): -0.195 -0.075 -0.235 -1.756 0.588 1.011 RESID 101 (T): -9.181 0.396 1.128 -2.773 -0.066 -0.851 RESID 102 (S): 1.600 -0.314 -1.048 1.340 1.915 -0.124 RESID 103 (L): -0.462 0.001 -0.610 -0.220 -1.624 0.154 RESID 104 (C): -1.325 0.218 -0.626 -1.601 4.401 -0.038 RESID 105 (L): 4.425 0.140 ----- -0.113 -0.555 1.087 RESID 106 (K): ----- 0.242 -0.219 -0.137 0.023 ----- RESID 107 (G): 5.097 ----- 0.588 0.961 ----- 0.812 RESID 108 (E): -3.846 0.126 -0.881 -1.453 0.016 -0.289 RESID 109 (R): 5.212 ----- -0.282 -2.555 1.688 0.120 RESID 111 (F): ----- -0.189 -0.476 -0.420 -1.174 ----- RESID 112 (A): 5.358 -0.109 0.055 -0.287 -0.454 0.079 RESID 113 (E): 3.820 -0.108 1.103 0.292 -0.600 -0.196 RESID 114 (S): ----- -0.313 0.762 0.236 0.060 ----- RESID 115 (E): 0.386 -0.056 -0.588 -0.405 0.475 -0.173 RESID 116 (T): 5.482 -0.315 0.409 0.465 -1.246 0.229 RESID 117 (L): 3.531 -0.077 0.534 -1.090 -0.432 0.093 DATA CS_STAT_INFO N RMS: 3.354 ppm Count: 108 Average Difference: -0.406 +/- 3.345 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 119 Average Difference: -0.038 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 108 Average Difference: -0.175 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 115 Average Difference: 0.013 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.114 ppm Count: 108 Average Difference: -0.076 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 108 Average Difference: -0.116 +/- 0.445 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 119.516 -0.678 RESID 2 (D): HA 4.584 4.584 4.809 -0.225 RESID 2 (D): C 175.880 175.880 175.437 0.443 RESID 2 (D): CA 54.177 54.177 53.420 0.757 RESID 2 (D): CB 41.137 41.137 40.620 0.517 RESID 2 (D): H 8.255 8.255 8.436 -0.181 RESID 3 (E): N 121.777 121.777 120.615 1.162 RESID 3 (E): HA 4.569 4.569 4.447 0.122 RESID 3 (E): CA 54.319 54.319 53.462 0.857 RESID 3 (E): CB 29.818 29.818 30.517 -0.699 RESID 3 (E): H 8.103 8.103 7.854 0.249 RESID 4 (P): HA 4.370 4.370 4.177 0.193 RESID 4 (P): CA 63.576 63.576 62.671 0.905 RESID 4 (P): CB 32.205 32.205 32.366 -0.161 RESID 5 (A): HA 4.038 4.038 3.951 0.087 RESID 5 (A): C 175.544 175.544 176.865 -1.321 RESID 5 (A): CA 54.505 54.505 52.145 2.360 RESID 5 (A): CB 19.546 19.546 18.813 0.733 RESID 6 (Y): N 107.946 107.946 117.572 -9.626 RESID 6 (Y): HA 4.647 4.647 4.058 0.589 RESID 6 (Y): C 173.349 173.349 174.593 -1.244 RESID 6 (Y): CA 55.269 55.269 59.529 -4.260 RESID 6 (Y): CB 39.125 39.125 35.993 3.132 RESID 6 (Y): H 6.932 6.932 7.678 -0.746 RESID 7 (L): N 120.020 120.020 122.050 -2.030 RESID 7 (L): HA 4.716 4.716 4.669 0.047 RESID 7 (L): C 176.112 176.112 175.432 0.680 RESID 7 (L): CA 52.914 52.914 53.515 -0.601 RESID 7 (L): CB 43.100 43.100 46.018 -2.918 RESID 7 (L): H 8.863 8.863 7.539 1.324 RESID 8 (T): N 106.336 106.336 114.506 -8.170 RESID 8 (T): HA 4.743 4.743 4.581 0.162 RESID 8 (T): C 177.172 177.172 173.231 3.941 RESID 8 (T): CA 59.716 59.716 59.972 -0.256 RESID 8 (T): CB 71.777 71.777 70.044 1.733 RESID 8 (T): H 7.412 7.412 8.311 -0.899 RESID 9 (V): N 122.980 122.980 123.152 -0.172 RESID 9 (V): HA 3.320 3.320 3.965 -0.645 RESID 9 (V): C 176.630 176.630 176.103 0.527 RESID 9 (V): CA 65.482 65.482 61.930 3.552 RESID 9 (V): CB 32.041 32.041 32.693 -0.652 RESID 9 (V): H 8.813 8.813 8.451 0.362 RESID 10 (G): N 115.127 115.127 115.753 -0.626 RESID 10 (G): C 174.375 174.375 174.719 -0.344 RESID 10 (G): CA 44.561 44.561 44.958 -0.397 RESID 10 (G): H 9.113 9.113 8.292 0.821 RESID 11 (T): N 117.514 117.514 117.928 -0.414 RESID 11 (T): HA 5.156 5.156 4.285 0.871 RESID 11 (T): C 173.966 173.966 172.757 1.209 RESID 11 (T): CA 64.658 64.658 62.602 2.056 RESID 11 (T): CB 69.413 69.413 69.778 -0.365 RESID 11 (T): H 7.572 7.572 7.875 -0.303 RESID 12 (D): N 127.321 127.321 122.944 4.377 RESID 12 (D): HA 5.136 5.136 4.941 0.195 RESID 12 (D): C 173.250 173.250 176.099 -2.849 RESID 12 (D): CA 54.939 54.939 53.939 1.000 RESID 12 (D): CB 41.760 41.760 42.201 -0.441 RESID 12 (D): H 8.610 8.610 8.434 0.176 RESID 13 (V): N 115.580 115.580 120.167 -4.587 RESID 13 (V): HA 5.002 5.002 4.546 0.456 RESID 13 (V): C 174.516 174.516 173.634 0.882 RESID 13 (V): CA 58.807 58.807 59.410 -0.603 RESID 13 (V): CB 36.367 36.367 34.740 1.627 RESID 13 (V): H 8.766 8.766 8.079 0.687 RESID 14 (S): N 115.027 115.027 115.347 -0.320 RESID 14 (S): HA 5.343 5.343 4.772 0.571 RESID 14 (S): C 173.422 173.422 173.217 0.205 RESID 14 (S): CA 57.514 57.514 58.356 -0.842 RESID 14 (S): CB 64.921 64.921 63.946 0.975 RESID 14 (S): H 8.811 8.811 8.377 0.434 RESID 15 (A): N 125.480 125.480 126.915 -1.435 RESID 15 (A): HA 5.149 5.149 5.367 -0.218 RESID 15 (A): C 175.845 175.845 176.354 -0.509 RESID 15 (A): CA 50.674 50.674 49.053 1.621 RESID 15 (A): CB 23.037 23.037 21.496 1.541 RESID 15 (A): H 9.245 9.245 8.893 0.352 RESID 16 (K): N 123.289 123.289 121.674 1.615 RESID 16 (K): HA 4.058 4.058 4.745 -0.687 RESID 16 (K): C 175.747 175.747 176.206 -0.459 RESID 16 (K): CA 56.763 56.763 56.165 0.598 RESID 16 (K): CB 32.022 32.022 32.727 -0.705 RESID 16 (K): H 8.784 8.784 8.775 0.009 RESID 17 (Y): N 127.536 127.536 126.930 0.606 RESID 17 (Y): HA 4.459 4.459 4.738 -0.279 RESID 17 (Y): C 175.738 175.738 175.303 0.435 RESID 17 (Y): CA 57.345 57.345 57.687 -0.342 RESID 17 (Y): CB 40.396 40.396 39.161 1.235 RESID 17 (Y): H 8.920 8.920 9.372 -0.452 RESID 18 (R): N 125.391 125.391 126.911 -1.520 RESID 18 (R): HA 3.540 3.540 3.944 -0.404 RESID 18 (R): CA 56.973 56.973 56.963 0.010 RESID 18 (R): CB 27.470 27.470 28.041 -0.571 RESID 18 (R): H 8.862 8.862 9.281 -0.419 RESID 19 (G): N 103.803 103.803 104.044 -0.241 RESID 19 (G): C 173.241 173.241 172.953 0.288 RESID 19 (G): CA 45.555 45.555 44.495 1.060 RESID 19 (G): H 8.421 8.421 8.427 -0.006 RESID 20 (A): N 123.345 123.345 120.901 2.444 RESID 20 (A): HA 4.679 4.679 4.707 -0.028 RESID 20 (A): C 175.925 175.925 174.812 1.113 RESID 20 (A): CA 50.596 50.596 50.779 -0.183 RESID 20 (A): CB 21.842 21.842 21.447 0.395 RESID 20 (A): H 7.628 7.628 7.517 0.111 RESID 21 (F): N 120.481 120.481 119.143 1.338 RESID 21 (F): HA 4.683 4.683 5.354 -0.671 RESID 21 (F): C 176.534 176.534 175.528 1.006 RESID 21 (F): CA 59.640 59.640 58.012 1.628 RESID 21 (F): CB 39.526 39.526 40.827 -1.301 RESID 21 (F): H 8.825 8.825 8.589 0.236 RESID 22 (C): N 123.407 123.407 124.741 -1.334 RESID 22 (C): HA 4.933 4.933 4.707 0.226 RESID 22 (C): C 173.442 173.442 173.732 -0.290 RESID 22 (C): CA 57.948 57.948 56.417 1.531 RESID 22 (C): CB 31.796 31.796 31.095 0.701 RESID 22 (C): H 9.190 9.190 9.402 -0.212 RESID 23 (E): N 122.584 122.584 125.730 -3.146 RESID 23 (E): HA 4.669 4.669 3.930 0.739 RESID 23 (E): C 175.777 175.777 175.047 0.730 RESID 23 (E): CA 57.336 57.336 58.843 -1.506 RESID 23 (E): CB 30.404 30.404 30.352 0.052 RESID 23 (E): H 8.859 8.859 8.934 -0.075 RESID 24 (A): N 124.260 124.260 123.968 0.292 RESID 24 (A): HA 4.774 4.774 4.935 -0.161 RESID 24 (A): C 175.597 175.597 175.103 0.494 RESID 24 (A): CA 50.732 50.732 51.159 -0.427 RESID 24 (A): CB 23.122 23.122 22.902 0.220 RESID 24 (A): H 9.028 9.028 8.707 0.321 RESID 25 (K): N 117.881 117.881 119.621 -1.740 RESID 25 (K): HA 5.198 5.198 4.661 0.537 RESID 25 (K): C 177.312 177.312 175.677 1.635 RESID 25 (K): CA 54.473 54.473 54.419 0.054 RESID 25 (K): CB 36.623 36.623 35.887 0.736 RESID 25 (K): H 7.775 7.775 8.120 -0.345 RESID 26 (I): N 121.381 121.381 127.777 -6.396 RESID 26 (I): HA 3.931 3.931 3.900 0.031 RESID 26 (I): C 175.564 175.564 175.903 -0.339 RESID 26 (I): CA 63.218 63.218 62.978 0.240 RESID 26 (I): CB 37.161 37.161 36.676 0.485 RESID 26 (I): H 8.263 8.263 8.396 -0.133 RESID 27 (K): N 133.622 133.622 129.857 3.765 RESID 27 (K): HA 4.507 4.507 4.357 0.150 RESID 27 (K): C 175.345 175.345 176.342 -0.997 RESID 27 (K): CA 57.910 57.910 57.698 0.212 RESID 27 (K): CB 35.390 35.390 33.786 1.603 RESID 27 (K): H 9.789 9.789 8.977 0.812 RESID 28 (T): N 111.411 111.411 114.042 -2.631 RESID 28 (T): HA 4.619 4.619 4.609 0.010 RESID 28 (T): C 172.160 172.160 172.264 -0.104 RESID 28 (T): CA 61.408 61.408 61.330 0.078 RESID 28 (T): CB 72.257 72.257 72.517 -0.260 RESID 28 (T): H 7.752 7.752 7.785 -0.033 RESID 29 (V): N 124.542 124.542 120.718 3.824 RESID 29 (V): HA 4.519 4.519 4.376 0.143 RESID 29 (V): C 175.001 175.001 174.673 0.328 RESID 29 (V): CA 61.426 61.426 61.393 0.033 RESID 29 (V): CB 35.360 35.360 35.407 -0.047 RESID 29 (V): H 8.951 8.951 8.402 0.549 RESID 30 (K): N 130.131 130.131 125.800 4.331 RESID 30 (K): HA 4.634 4.634 4.610 0.024 RESID 30 (K): C 175.253 175.253 174.887 0.366 RESID 30 (K): CA 54.549 54.549 54.540 0.009 RESID 30 (K): CB 32.410 32.410 35.667 -3.257 RESID 30 (K): H 8.570 8.570 8.117 0.453 RESID 31 (R): N 127.465 127.465 125.713 1.752 RESID 31 (R): HA 4.017 4.017 4.616 -0.599 RESID 31 (R): C 176.421 176.421 174.814 1.607 RESID 31 (R): CA 56.724 56.724 54.476 2.248 RESID 31 (R): CB 31.226 31.226 29.007 2.219 RESID 31 (R): H 8.595 8.595 8.581 0.014 RESID 32 (L): N 131.059 131.059 124.235 6.824 RESID 32 (L): HA 4.359 4.359 4.743 -0.384 RESID 32 (L): C 173.077 173.077 175.911 -2.834 RESID 32 (L): CA 56.637 56.637 53.611 3.026 RESID 32 (L): CB 43.333 43.333 44.390 -1.057 RESID 32 (L): H 8.616 8.616 8.586 0.030 RESID 33 (V): N 127.121 127.121 118.046 9.075 RESID 33 (V): HA 4.791 4.791 4.420 0.371 RESID 33 (V): C 175.123 175.123 175.134 -0.011 RESID 33 (V): CA 60.656 60.656 61.035 -0.379 RESID 33 (V): CB 34.205 34.205 33.839 0.366 RESID 33 (V): H 9.038 9.038 8.471 0.567 RESID 34 (K): N 125.690 125.690 128.266 -2.576 RESID 34 (K): HA 4.660 4.660 4.578 0.082 RESID 34 (K): C 175.669 175.669 175.550 0.119 RESID 34 (K): CA 55.187 55.187 56.215 -1.028 RESID 34 (K): CB 33.157 33.157 32.131 1.026 RESID 34 (K): H 8.960 8.960 9.272 -0.312 RESID 35 (V): N 127.084 127.084 125.865 1.219 RESID 35 (V): HA 4.491 4.491 4.201 0.290 RESID 35 (V): C 174.080 174.080 175.555 -1.475 RESID 35 (V): CA 61.135 61.135 61.309 -0.174 RESID 35 (V): CB 33.020 33.020 32.014 1.006 RESID 35 (V): H 9.319 9.319 9.161 0.158 RESID 36 (K): N 129.421 129.421 128.451 0.970 RESID 36 (K): HA 5.168 5.168 5.032 0.136 RESID 36 (K): C 176.206 176.206 175.776 0.430 RESID 36 (K): CA 55.380 55.380 55.103 0.277 RESID 36 (K): CB 34.432 34.432 34.281 0.151 RESID 36 (K): H 8.975 8.975 9.238 -0.263 RESID 37 (V): N 120.090 120.090 119.953 0.137 RESID 37 (V): HA 5.317 5.317 5.272 0.045 RESID 37 (V): C 173.716 173.716 173.896 -0.180 RESID 37 (V): CA 58.133 58.133 58.960 -0.827 RESID 37 (V): CB 35.047 35.047 36.038 -0.991 RESID 37 (V): H 9.242 9.242 9.058 0.184 RESID 38 (L): N 123.377 123.377 123.059 0.318 RESID 38 (L): HA 4.953 4.953 5.242 -0.289 RESID 38 (L): C 177.236 177.236 175.318 1.918 RESID 38 (L): CA 53.150 53.150 53.126 0.024 RESID 38 (L): CB 43.907 43.907 44.602 -0.695 RESID 38 (L): H 8.949 8.949 8.922 0.027 RESID 39 (L): N 127.652 127.652 129.905 -2.253 RESID 39 (L): HA 4.376 4.376 4.183 0.193 RESID 39 (L): C 177.898 177.898 177.145 0.753 RESID 39 (L): CA 55.332 55.332 55.467 -0.135 RESID 39 (L): CB 40.695 40.695 40.616 0.079 RESID 39 (L): H 9.341 9.341 9.018 0.323 RESID 40 (K): N 124.530 124.530 125.323 -0.793 RESID 40 (K): HA 4.022 4.022 4.041 -0.019 RESID 40 (K): C 179.076 179.076 178.255 0.821 RESID 40 (K): CA 58.786 58.786 58.266 0.520 RESID 40 (K): CB 32.793 32.793 32.376 0.417 RESID 40 (K): H 8.173 8.173 8.416 -0.243 RESID 41 (Q): N 116.335 116.335 118.621 -2.286 RESID 41 (Q): HA 4.078 4.078 4.261 -0.183 RESID 41 (Q): C 177.007 177.007 177.369 -0.362 RESID 41 (Q): CA 58.678 58.678 57.891 0.788 RESID 41 (Q): CB 28.351 28.351 28.954 -0.603 RESID 41 (Q): H 9.138 9.138 8.004 1.134 RESID 42 (D): N 113.539 113.539 117.472 -3.933 RESID 42 (D): HA 4.683 4.683 4.667 0.016 RESID 42 (D): C 175.950 175.950 175.806 0.144 RESID 42 (D): CA 53.303 53.303 54.160 -0.857 RESID 42 (D): CB 41.909 41.909 40.593 1.316 RESID 42 (D): H 7.208 7.208 8.219 -1.011 RESID 43 (N): N 115.502 115.502 114.400 1.102 RESID 43 (N): HA 4.483 4.483 4.446 0.037 RESID 43 (N): C 174.656 174.656 174.042 0.614 RESID 43 (N): CA 54.722 54.722 54.205 0.517 RESID 43 (N): CB 38.143 38.143 36.636 1.507 RESID 43 (N): H 8.179 8.179 8.101 0.078 RESID 44 (T): N 109.395 109.395 107.151 2.244 RESID 44 (T): HA 4.530 4.530 4.359 0.171 RESID 44 (T): C 173.736 173.736 174.158 -0.422 RESID 44 (T): CA 61.091 61.091 61.066 0.025 RESID 44 (T): CB 71.334 71.334 71.164 0.170 RESID 44 (T): H 7.697 7.697 7.175 0.522 RESID 45 (T): N 114.476 114.476 114.870 -0.394 RESID 45 (T): HA 5.573 5.573 5.150 0.423 RESID 45 (T): C 175.019 175.019 173.746 1.273 RESID 45 (T): CA 60.827 60.827 61.224 -0.397 RESID 45 (T): CB 71.075 71.075 71.961 -0.886 RESID 45 (T): H 8.395 8.395 8.262 0.133 RESID 46 (Q): N 122.621 122.621 122.752 -0.131 RESID 46 (Q): HA 4.631 4.631 4.635 -0.004 RESID 46 (Q): C 172.975 172.975 173.758 -0.783 RESID 46 (Q): CA 54.370 54.370 56.033 -1.663 RESID 46 (Q): CB 32.553 32.553 32.623 -0.070 RESID 46 (Q): H 8.816 8.816 8.818 -0.002 RESID 47 (L): N 125.035 125.035 127.828 -2.793 RESID 47 (L): HA 5.190 5.190 4.880 0.310 RESID 47 (L): C 176.525 176.525 175.458 1.067 RESID 47 (L): CA 53.818 53.818 54.282 -0.464 RESID 47 (L): CB 43.173 43.173 42.806 0.367 RESID 47 (L): H 8.578 8.578 8.553 0.025 RESID 48 (V): N 120.214 120.214 121.021 -0.807 RESID 48 (V): HA 4.839 4.839 4.670 0.170 RESID 48 (V): C 174.721 174.721 174.132 0.589 RESID 48 (V): CA 58.835 58.835 59.512 -0.677 RESID 48 (V): CB 35.456 35.456 34.580 0.876 RESID 48 (V): H 9.217 9.217 8.376 0.841 RESID 49 (Q): N 118.650 118.650 118.088 0.562 RESID 49 (Q): HA 5.185 5.185 4.573 0.612 RESID 49 (Q): C 177.905 177.905 176.990 0.915 RESID 49 (Q): CA 54.900 54.900 56.149 -1.249 RESID 49 (Q): CB 30.656 30.656 29.980 0.676 RESID 49 (Q): H 8.352 8.352 8.489 -0.137 RESID 50 (D): N 119.627 119.627 117.623 2.004 RESID 50 (D): HA 3.992 3.992 4.378 -0.386 RESID 50 (D): C 176.538 176.538 176.559 -0.021 RESID 50 (D): CA 57.977 57.977 56.436 1.541 RESID 50 (D): CB 40.901 40.901 40.472 0.429 RESID 50 (D): H 8.740 8.740 8.463 0.277 RESID 51 (D): N 116.688 116.688 118.565 -1.877 RESID 51 (D): HA 4.560 4.560 4.482 0.078 RESID 51 (D): C 177.172 177.172 177.462 -0.290 RESID 51 (D): CA 55.237 55.237 56.281 -1.044 RESID 51 (D): CB 39.358 39.358 41.339 -1.981 RESID 51 (D): H 8.275 8.275 8.557 -0.282 RESID 52 (Q): N 117.840 117.840 116.690 1.150 RESID 52 (Q): HA 4.450 4.450 4.351 0.099 RESID 52 (Q): C 174.622 174.622 176.743 -2.121 RESID 52 (Q): CA 55.221 55.221 57.145 -1.924 RESID 52 (Q): CB 29.899 29.899 29.901 -0.002 RESID 52 (Q): H 8.115 8.115 7.733 0.382 RESID 53 (V): N 118.882 118.882 118.644 0.238 RESID 53 (V): HA 4.597 4.597 4.725 -0.128 RESID 53 (V): C 174.935 174.935 174.997 -0.062 RESID 53 (V): CA 61.655 61.655 61.066 0.589 RESID 53 (V): CB 33.940 33.940 34.122 -0.182 RESID 53 (V): H 7.610 7.610 7.342 0.268 RESID 54 (K): N 128.246 128.246 124.469 3.777 RESID 54 (K): HA 4.731 4.731 4.763 -0.032 RESID 54 (K): C 175.345 175.345 175.768 -0.423 RESID 54 (K): CA 55.359 55.359 54.428 0.931 RESID 54 (K): CB 33.828 33.828 35.249 -1.421 RESID 54 (K): H 9.315 9.315 9.047 0.268 RESID 55 (G): N 116.407 116.407 108.731 7.676 RESID 55 (G): C 178.270 178.270 172.030 6.240 RESID 55 (G): CA 43.534 43.534 44.352 -0.818 RESID 55 (G): H 8.407 8.407 8.383 0.024 RESID 56 (P): HA 4.273 4.273 4.524 -0.251 RESID 56 (P): C 175.591 175.591 176.157 -0.566 RESID 56 (P): CA 62.441 62.441 62.324 0.117 RESID 56 (P): CB 32.222 32.222 32.417 -0.195 RESID 57 (L): N 119.970 119.970 124.200 -4.230 RESID 57 (L): HA 4.270 4.270 4.491 -0.221 RESID 57 (L): C 175.091 175.091 175.981 -0.890 RESID 57 (L): CA 52.372 52.372 54.467 -2.095 RESID 57 (L): CB 39.873 39.873 41.303 -1.430 RESID 57 (L): H 8.168 8.168 8.397 -0.229 RESID 58 (R): N 123.115 123.115 122.295 0.820 RESID 58 (R): HA 4.490 4.490 4.587 -0.097 RESID 58 (R): C 174.954 174.954 174.705 0.249 RESID 58 (R): CA 54.351 54.351 54.666 -0.314 RESID 58 (R): CB 33.535 33.535 33.810 -0.275 RESID 58 (R): H 7.273 7.273 7.653 -0.380 RESID 59 (V): N 125.715 125.715 124.623 1.092 RESID 59 (V): HA 3.262 3.262 3.670 -0.408 RESID 59 (V): C 177.394 177.394 177.011 0.383 RESID 59 (V): CA 66.212 66.212 64.662 1.550 RESID 59 (V): CB 30.977 30.977 31.071 -0.094 RESID 59 (V): H 9.002 9.002 8.622 0.380 RESID 60 (G): N 116.635 116.635 116.725 -0.090 RESID 60 (G): C 173.529 173.529 173.478 0.051 RESID 60 (G): CA 44.744 44.744 44.800 -0.056 RESID 60 (G): H 9.127 9.127 8.849 0.278 RESID 61 (A): N 122.930 122.930 122.914 0.016 RESID 61 (A): HA 4.298 4.298 4.656 -0.358 RESID 61 (A): C 176.220 176.220 176.044 0.176 RESID 61 (A): CA 52.556 52.556 50.614 1.942 RESID 61 (A): CB 20.509 20.509 21.042 -0.533 RESID 61 (A): H 7.979 7.979 8.124 -0.145 RESID 62 (I): N 120.945 120.945 122.003 -1.058 RESID 62 (I): HA 4.779 4.779 4.852 -0.073 RESID 62 (I): C 176.655 176.655 176.223 0.432 RESID 62 (I): CA 60.922 60.922 61.306 -0.384 RESID 62 (I): CB 37.380 37.380 37.883 -0.503 RESID 62 (I): H 8.031 8.031 8.458 -0.427 RESID 63 (V): N 121.115 121.115 124.269 -3.154 RESID 63 (V): HA 4.956 4.956 4.576 0.380 RESID 63 (V): C 174.534 174.534 174.231 0.303 RESID 63 (V): CA 58.974 58.974 59.313 -0.340 RESID 63 (V): CB 35.771 35.771 34.348 1.423 RESID 63 (V): H 9.167 9.167 8.913 0.254 RESID 64 (E): N 117.558 117.558 119.506 -1.948 RESID 64 (E): HA 5.289 5.289 5.435 -0.146 RESID 64 (E): C 176.187 176.187 175.567 0.620 RESID 64 (E): CA 54.543 54.543 54.920 -0.377 RESID 64 (E): CB 33.620 33.620 32.797 0.823 RESID 64 (E): H 8.377 8.377 8.957 -0.580 RESID 65 (T): N 115.975 115.975 118.982 -3.007 RESID 65 (T): HA 5.450 5.450 4.868 0.582 RESID 65 (T): C 173.105 173.105 174.411 -1.306 RESID 65 (T): CA 59.430 59.430 60.304 -0.874 RESID 65 (T): CB 71.112 71.112 70.834 0.278 RESID 65 (T): H 9.359 9.359 8.935 0.424 RESID 66 (R): N 127.021 127.021 126.804 0.217 RESID 66 (R): HA 4.152 4.152 3.586 0.566 RESID 66 (R): C 177.079 177.079 176.323 0.756 RESID 66 (R): CA 56.124 56.124 57.364 -1.240 RESID 66 (R): CB 30.922 30.922 30.791 0.131 RESID 66 (R): H 8.548 8.548 8.309 0.239 RESID 67 (T): N 117.840 117.840 113.792 4.048 RESID 67 (T): HA 4.632 4.632 4.664 -0.032 RESID 67 (T): C 177.214 177.214 174.811 2.403 RESID 67 (T): CA 60.808 60.808 59.346 1.462 RESID 67 (T): CB 70.595 70.595 72.067 -1.472 RESID 67 (T): H 8.534 8.534 8.345 0.189 RESID 68 (S): HA 3.956 3.956 4.191 -0.235 RESID 68 (S): C 175.134 175.134 175.377 -0.243 RESID 68 (S): CA 61.543 61.543 60.524 1.019 RESID 68 (S): CB 62.934 62.934 63.023 -0.089 RESID 69 (D): N 118.728 118.728 120.040 -1.312 RESID 69 (D): HA 4.650 4.650 4.569 0.081 RESID 69 (D): C 177.078 177.078 176.628 0.450 RESID 69 (D): CA 53.419 53.419 54.027 -0.608 RESID 69 (D): CB 40.220 40.220 41.017 -0.797 RESID 69 (D): H 7.901 7.901 8.054 -0.153 RESID 70 (G): N 108.573 108.573 106.449 2.124 RESID 70 (G): C 174.047 174.047 174.815 -0.768 RESID 70 (G): CA 45.067 45.067 44.706 0.361 RESID 70 (G): H 8.142 8.142 7.381 0.761 RESID 71 (S): N 117.024 117.024 116.396 0.628 RESID 71 (S): HA 4.469 4.469 4.682 -0.213 RESID 71 (S): C 173.326 173.326 173.553 -0.227 RESID 71 (S): CA 57.966 57.966 57.653 0.313 RESID 71 (S): CB 64.150 64.150 64.498 -0.347 RESID 71 (S): H 7.995 7.995 7.689 0.306 RESID 72 (F): N 120.403 120.403 118.321 2.082 RESID 72 (F): HA 5.276 5.276 5.205 0.071 RESID 72 (F): C 176.392 176.392 175.479 0.913 RESID 72 (F): CA 57.829 57.829 57.112 0.717 RESID 72 (F): CB 41.489 41.489 41.918 -0.429 RESID 72 (F): H 8.827 8.827 8.487 0.340 RESID 73 (Q): N 119.800 119.800 120.571 -0.771 RESID 73 (Q): HA 4.887 4.887 4.741 0.146 RESID 73 (Q): C 174.916 174.916 174.996 -0.080 RESID 73 (Q): CA 53.657 53.657 54.209 -0.552 RESID 73 (Q): CB 32.657 32.657 33.221 -0.564 RESID 73 (Q): H 9.081 9.081 9.035 0.046 RESID 74 (E): N 122.621 122.621 123.648 -1.027 RESID 74 (E): HA 4.773 4.773 4.650 0.123 RESID 74 (E): C 176.401 176.401 175.387 1.014 RESID 74 (E): CA 57.412 57.412 56.902 0.510 RESID 74 (E): CB 31.253 31.253 30.122 1.131 RESID 74 (E): H 8.825 8.825 8.832 -0.007 RESID 75 (A): N 127.763 127.763 127.870 -0.107 RESID 75 (A): HA 5.175 5.175 4.869 0.306 RESID 75 (A): C 174.160 174.160 175.104 -0.944 RESID 75 (A): CA 50.978 50.978 50.113 0.865 RESID 75 (A): CB 24.503 24.503 23.266 1.237 RESID 75 (A): H 9.324 9.324 9.166 0.158 RESID 76 (I): N 118.335 118.335 118.252 0.083 RESID 76 (I): HA 5.222 5.222 5.037 0.185 RESID 76 (I): C 177.150 177.150 175.936 1.214 RESID 76 (I): CA 59.117 59.117 59.478 -0.361 RESID 76 (I): CB 41.890 41.890 41.414 0.476 RESID 76 (I): H 8.649 8.649 7.895 0.754 RESID 77 (I): N 124.619 124.619 126.576 -1.957 RESID 77 (I): HA 4.098 4.098 4.516 -0.418 RESID 77 (I): C 176.739 176.739 177.062 -0.323 RESID 77 (I): CA 63.987 63.987 62.577 1.410 RESID 77 (I): CB 37.024 37.024 38.058 -1.034 RESID 77 (I): H 8.349 8.349 9.112 -0.763 RESID 78 (S): N 126.780 126.780 124.173 2.607 RESID 78 (S): HA 4.699 4.699 4.612 0.087 RESID 78 (S): C 174.118 174.118 174.263 -0.145 RESID 78 (S): CA 58.907 58.907 58.579 0.328 RESID 78 (S): CB 64.727 64.727 65.123 -0.396 RESID 78 (S): H 9.710 9.710 9.331 0.379 RESID 79 (K): N 121.177 121.177 121.382 -0.205 RESID 79 (K): HA 4.382 4.382 4.517 -0.135 RESID 79 (K): C 173.010 173.010 173.927 -0.917 RESID 79 (K): CA 56.673 56.673 56.826 -0.153 RESID 79 (K): CB 36.865 36.865 36.040 0.825 RESID 79 (K): H 7.868 7.868 7.473 0.395 RESID 80 (L): N 125.102 125.102 125.932 -0.830 RESID 80 (L): HA 5.026 5.026 5.294 -0.268 RESID 80 (L): C 175.819 175.819 176.750 -0.931 RESID 80 (L): CA 54.106 54.106 53.966 0.140 RESID 80 (L): CB 45.553 45.553 43.270 2.283 RESID 80 (L): H 8.692 8.692 8.543 0.149 RESID 81 (T): N 118.106 118.106 116.884 1.222 RESID 81 (T): HA 4.546 4.546 4.678 -0.132 RESID 81 (T): C 173.018 173.018 173.792 -0.774 RESID 81 (T): CA 61.754 61.754 60.277 1.477 RESID 81 (T): CB 71.851 71.851 70.865 0.986 RESID 81 (T): H 8.750 8.750 9.000 -0.250 RESID 82 (D): N 126.599 126.599 122.830 3.769 RESID 82 (D): HA 4.840 4.840 4.661 0.179 RESID 82 (D): CA 54.829 54.829 53.235 1.594 RESID 82 (D): CB 39.634 39.634 41.093 -1.459 RESID 82 (D): H 9.339 9.339 8.453 0.886 RESID 83 (A): N 136.152 136.152 125.857 10.295 RESID 83 (A): HA 4.680 4.680 4.553 0.127 RESID 83 (A): C 176.560 176.560 175.969 0.591 RESID 83 (A): CA 50.776 50.776 52.261 -1.485 RESID 83 (A): CB 18.906 18.906 20.869 -1.962 RESID 83 (A): H 9.113 9.113 7.978 1.135 RESID 84 (S): N 116.369 116.369 113.840 2.529 RESID 84 (S): HA 4.475 4.475 4.430 0.045 RESID 84 (S): C 173.808 173.808 173.029 0.779 RESID 84 (S): CA 59.766 59.766 59.480 0.286 RESID 84 (S): CB 63.351 63.351 63.063 0.288 RESID 84 (S): H 8.317 8.317 8.356 -0.039 RESID 85 (W): N 119.723 119.723 124.874 -5.151 RESID 85 (W): HA 4.799 4.799 4.959 -0.160 RESID 85 (W): C 175.608 175.608 175.385 0.223 RESID 85 (W): CA 56.558 56.558 56.549 0.009 RESID 85 (W): CB 31.865 31.865 31.674 0.191 RESID 85 (W): H 8.077 8.077 8.271 -0.194 RESID 86 (Y): N 124.309 124.309 121.653 2.656 RESID 86 (Y): HA 4.992 4.992 5.247 -0.255 RESID 86 (Y): CA 57.639 57.639 54.172 3.467 RESID 86 (Y): CB 40.742 40.742 39.877 0.865 RESID 86 (Y): H 9.610 9.610 8.657 0.953 RESID 87 (T): N 122.657 122.657 118.818 3.839 RESID 87 (T): HA 5.310 5.310 5.075 0.235 RESID 87 (T): C 174.290 174.290 174.417 -0.127 RESID 87 (T): CA 62.660 62.660 61.593 1.067 RESID 87 (T): CB 68.822 68.822 70.007 -1.185 RESID 87 (T): H 9.325 9.325 8.839 0.486 RESID 88 (V): N 123.613 123.613 121.368 2.245 RESID 88 (V): HA 5.083 5.083 4.935 0.148 RESID 88 (V): C 172.726 172.726 174.398 -1.672 RESID 88 (V): CA 58.071 58.071 59.153 -1.082 RESID 88 (V): CB 33.404 33.404 34.399 -0.995 RESID 88 (V): H 9.442 9.442 8.857 0.585 RESID 89 (V): N 119.286 119.286 117.412 1.874 RESID 89 (V): HA 4.918 4.918 5.173 -0.255 RESID 89 (V): C 176.176 176.176 175.169 1.007 RESID 89 (V): CA 59.360 59.360 60.358 -0.998 RESID 89 (V): CB 34.782 34.782 34.283 0.499 RESID 89 (V): H 8.435 8.435 8.086 0.349 RESID 90 (F): N 127.934 127.934 123.257 4.677 RESID 90 (F): HA 4.747 4.747 4.878 -0.131 RESID 90 (F): C 177.731 177.731 177.501 0.230 RESID 90 (F): CA 58.065 58.065 57.078 0.987 RESID 90 (F): CB 40.317 40.317 40.771 -0.454 RESID 90 (F): H 8.735 8.735 9.479 -0.744 RESID 91 (D): N 121.603 121.603 123.667 -2.064 RESID 91 (D): HA 4.357 4.357 4.399 -0.042 RESID 91 (D): CA 57.471 57.471 57.081 0.390 RESID 91 (D): CB 40.659 40.659 40.767 -0.108 RESID 91 (D): H 9.276 9.276 9.372 -0.096 RESID 92 (D): N 116.273 116.273 117.182 -0.909 RESID 92 (D): HA 4.574 4.574 4.651 -0.077 RESID 92 (D): C 177.618 177.618 177.334 0.284 RESID 92 (D): CA 53.476 53.476 54.716 -1.240 RESID 92 (D): CB 40.128 40.128 41.802 -1.674 RESID 92 (D): H 8.018 8.018 8.023 -0.005 RESID 93 (G): N 109.042 109.042 108.140 0.902 RESID 93 (G): C 174.406 174.406 173.852 0.554 RESID 93 (G): CA 45.053 45.053 44.860 0.193 RESID 93 (G): H 8.347 8.347 8.337 0.010 RESID 94 (D): N 123.182 123.182 120.997 2.185 RESID 94 (D): HA 4.702 4.702 4.818 -0.116 RESID 94 (D): C 174.620 174.620 174.798 -0.178 RESID 94 (D): CA 54.745 54.745 53.477 1.268 RESID 94 (D): CB 41.303 41.303 42.613 -1.310 RESID 94 (D): H 8.274 8.274 7.940 0.334 RESID 95 (E): N 118.149 118.149 118.918 -0.769 RESID 95 (E): HA 5.786 5.786 5.481 0.305 RESID 95 (E): C 177.640 177.640 175.459 2.181 RESID 95 (E): CA 54.231 54.231 55.013 -0.782 RESID 95 (E): CB 33.865 33.865 32.553 1.312 RESID 95 (E): H 8.387 8.387 8.397 -0.010 RESID 96 (R): N 119.834 119.834 122.979 -3.145 RESID 96 (R): HA 4.865 4.865 4.697 0.168 RESID 96 (R): C 174.721 174.721 174.468 0.253 RESID 96 (R): CA 54.026 54.026 53.538 0.488 RESID 96 (R): CB 35.178 35.178 35.137 0.041 RESID 96 (R): H 8.519 8.519 8.403 0.116 RESID 97 (T): N 120.385 120.385 117.131 3.254 RESID 97 (T): HA 5.441 5.441 4.607 0.834 RESID 97 (T): C 174.023 174.023 173.448 0.575 RESID 97 (T): CA 62.804 62.804 62.831 -0.027 RESID 97 (T): CB 69.487 69.487 68.918 0.569 RESID 97 (T): H 9.008 9.008 8.608 0.400 RESID 98 (L): N 128.226 128.226 128.011 0.215 RESID 98 (L): HA 5.190 5.190 5.281 -0.091 RESID 98 (L): C 175.844 175.844 175.581 0.263 RESID 98 (L): CA 53.907 53.907 52.913 0.995 RESID 98 (L): CB 47.907 47.907 45.529 2.378 RESID 98 (L): H 9.703 9.703 9.201 0.502 RESID 99 (R): N 118.418 118.418 119.014 -0.596 RESID 99 (R): HA 4.618 4.618 4.680 -0.062 RESID 99 (R): C 178.108 178.108 177.552 0.556 RESID 99 (R): CA 53.416 53.416 54.791 -1.375 RESID 99 (R): CB 31.262 31.262 31.568 -0.306 RESID 99 (R): H 8.681 8.681 8.640 0.041 RESID 100 (R): N 120.566 120.566 121.540 -0.974 RESID 100 (R): HA 3.835 3.835 4.228 -0.393 RESID 100 (R): C 177.729 177.729 178.451 -0.722 RESID 100 (R): CA 57.899 57.899 59.069 -1.169 RESID 100 (R): CB 30.214 30.214 28.897 1.317 RESID 100 (R): H 9.952 9.952 8.307 1.645 RESID 101 (T): N 102.896 102.896 113.420 -10.524 RESID 101 (T): HA 4.283 4.283 4.021 0.262 RESID 101 (T): C 176.169 176.169 175.280 0.889 RESID 101 (T): CA 62.961 62.961 65.223 -2.262 RESID 101 (T): CB 68.563 68.563 68.009 0.554 RESID 101 (T): H 7.420 7.420 8.285 -0.865 RESID 102 (S): N 116.855 116.855 114.779 2.076 RESID 102 (S): HA 4.762 4.762 5.020 -0.258 RESID 102 (S): C 171.856 171.856 173.061 -1.205 RESID 102 (S): CA 59.275 59.275 58.901 0.374 RESID 102 (S): CB 64.945 64.945 63.515 1.430 RESID 102 (S): H 7.882 7.882 8.590 -0.708 RESID 103 (L): N 119.286 119.286 120.814 -1.528 RESID 103 (L): HA 5.201 5.201 5.483 -0.282 RESID 103 (L): C 175.980 175.980 176.984 -1.004 RESID 103 (L): CA 53.449 53.449 53.125 0.324 RESID 103 (L): CB 44.727 44.727 45.954 -1.227 RESID 103 (L): H 7.947 7.947 7.481 0.466 RESID 104 (C): N 118.960 118.960 124.865 -5.905 RESID 104 (C): HA 4.819 4.819 4.459 0.360 RESID 104 (C): C 174.284 174.284 174.690 -0.406 RESID 104 (C): CA 57.106 57.106 57.903 -0.797 RESID 104 (C): CB 29.803 29.803 25.988 3.815 RESID 104 (C): H 8.863 8.863 8.862 0.001 RESID 105 (L): N 125.715 125.715 125.179 0.536 RESID 105 (L): HA 4.404 4.404 4.414 -0.010 RESID 105 (L): CA 55.000 55.000 57.082 -2.082 RESID 105 (L): CB 41.900 41.900 42.593 -0.693 RESID 105 (L): H 8.968 8.968 7.886 1.082 RESID 106 (K): HA 4.301 4.301 4.217 0.084 RESID 106 (K): C 177.339 177.339 178.224 -0.885 RESID 106 (K): CA 57.712 57.712 56.793 0.919 RESID 106 (K): CB 32.441 32.441 32.636 -0.195 RESID 107 (G): N 111.957 111.957 109.102 2.855 RESID 107 (G): C 174.140 174.140 174.285 -0.145 RESID 107 (G): CA 45.157 45.157 44.729 0.428 RESID 107 (G): H 8.643 8.643 8.248 0.395 RESID 108 (E): N 120.090 120.090 118.264 1.826 RESID 108 (E): HA 4.318 4.318 3.923 0.395 RESID 108 (E): C 176.354 176.354 175.657 0.697 RESID 108 (E): CA 56.101 56.101 56.770 -0.669 RESID 108 (E): CB 30.579 30.579 29.121 1.458 RESID 108 (E): H 8.158 8.158 8.393 -0.235 RESID 109 (R): N 122.003 122.003 123.904 -1.901 RESID 109 (R): C 175.731 175.731 175.523 0.208 RESID 109 (R): CA 55.916 55.916 54.801 1.115 RESID 109 (R): CB 30.635 30.635 29.839 0.796 RESID 109 (R): H 8.510 8.510 8.437 0.073 RESID 111 (F): HA 4.571 4.571 4.777 -0.206 RESID 111 (F): C 175.276 175.276 174.046 1.230 RESID 111 (F): CA 57.593 57.593 57.504 0.089 RESID 111 (F): CB 39.744 39.744 39.569 0.175 RESID 112 (A): N 125.996 125.996 125.716 0.280 RESID 112 (A): HA 4.303 4.303 4.758 -0.455 RESID 112 (A): C 177.575 177.575 176.293 1.282 RESID 112 (A): CA 52.392 52.392 51.628 0.764 RESID 112 (A): CB 19.520 19.520 21.152 -1.633 RESID 112 (A): H 8.391 8.391 7.969 0.422 RESID 113 (E): N 120.399 120.399 119.224 1.175 RESID 113 (E): HA 4.266 4.266 4.596 -0.330 RESID 113 (E): C 176.686 176.686 175.418 1.268 RESID 113 (E): CA 56.857 56.857 56.239 0.618 RESID 113 (E): CB 30.130 30.130 29.053 1.077 RESID 113 (E): H 8.468 8.468 8.681 -0.213 RESID 114 (S): HA 4.353 4.353 4.559 -0.206 RESID 114 (S): C 174.525 174.525 173.459 1.066 RESID 114 (S): CA 58.492 58.492 58.314 0.178 RESID 114 (S): CB 63.942 63.942 64.123 -0.181 RESID 115 (E): N 122.896 122.896 120.930 1.966 RESID 115 (E): HA 4.373 4.373 4.472 -0.099 RESID 115 (E): C 176.533 176.533 176.098 0.435 RESID 115 (E): CA 56.720 56.720 56.768 -0.048 RESID 115 (E): CB 30.489 30.489 30.648 -0.159 RESID 115 (E): H 8.501 8.501 9.066 -0.565 RESID 116 (T): N 115.874 115.874 113.462 2.412 RESID 116 (T): HA 4.345 4.345 4.387 -0.042 RESID 116 (T): C 174.303 174.303 174.650 -0.347 RESID 116 (T): CA 61.908 61.908 62.347 -0.439 RESID 116 (T): CB 69.782 69.782 69.793 -0.011 RESID 116 (T): H 8.304 8.304 7.929 0.375 RESID 117 (L): N 125.712 125.712 122.137 3.575 RESID 117 (L): HA 4.360 4.360 4.077 0.283 RESID 117 (L): C 176.245 176.245 175.231 1.014 RESID 117 (L): CA 54.957 54.957 55.373 -0.416 RESID 117 (L): CB 42.448 42.448 42.652 -0.204 RESID 117 (L): H 8.453 8.453 7.752 0.701 N HA C CA CB H RESID 3 (E): 1.162 0.122 ----- 0.857 -0.699 0.249 RESID 4 (P): ----- 0.193 ----- 0.905 -0.161 ----- RESID 5 (A): ----- 0.087 -1.321 2.360 0.733 ----- RESID 6 (Y): -9.626 0.589 -1.244 -4.260 3.132 -0.746 RESID 7 (L): -2.030 0.047 0.680 -0.601 -2.918 1.324 RESID 8 (T): -8.170 0.162 3.941 -0.256 1.733 -0.899 RESID 9 (V): -0.172 -0.645 0.527 3.552 -0.652 0.362 RESID 10 (G): -0.626 ----- -0.344 -0.397 ----- 0.821 RESID 11 (T): -0.414 0.871 1.209 2.056 -0.365 -0.303 RESID 12 (D): 4.377 0.195 -2.849 1.000 -0.441 0.176 RESID 13 (V): -4.587 0.456 0.882 -0.603 1.627 0.687 RESID 14 (S): -0.320 0.571 0.205 -0.842 0.975 0.434 RESID 15 (A): -1.435 -0.218 -0.509 1.621 1.541 0.352 RESID 16 (K): 1.615 -0.687 -0.459 0.598 -0.705 0.009 RESID 17 (Y): 0.606 -0.279 0.435 -0.342 1.235 -0.452 RESID 18 (R): -1.520 -0.404 ----- 0.010 -0.571 -0.419 RESID 19 (G): -0.241 ----- 0.288 1.060 ----- -0.006 RESID 20 (A): 2.444 -0.028 1.113 -0.183 0.395 0.111 RESID 21 (F): 1.338 -0.671 1.006 1.628 -1.301 0.236 RESID 22 (C): -1.334 0.226 -0.290 1.531 0.701 -0.212 RESID 23 (E): -3.146 0.739 0.730 -1.506 0.052 -0.075 RESID 24 (A): 0.292 -0.161 0.494 -0.427 0.220 0.321 RESID 25 (K): -1.740 0.537 1.635 0.054 0.736 -0.345 RESID 26 (I): -6.396 0.031 -0.339 0.240 0.485 -0.133 RESID 27 (K): 3.765 0.150 -0.997 0.212 1.603 0.812 RESID 28 (T): -2.631 0.010 -0.104 0.078 -0.260 -0.033 RESID 29 (V): 3.824 0.143 0.328 0.033 -0.047 0.549 RESID 30 (K): 4.331 0.024 0.366 0.009 -3.257 0.453 RESID 31 (R): 1.752 -0.599 1.607 2.248 2.219 0.014 RESID 32 (L): 6.824 -0.384 -2.834 3.026 -1.057 0.030 RESID 33 (V): 9.075 0.371 -0.011 -0.379 0.366 0.567 RESID 34 (K): -2.576 0.082 0.119 -1.028 1.026 -0.312 RESID 35 (V): 1.219 0.290 -1.475 -0.174 1.006 0.158 RESID 36 (K): 0.970 0.136 0.430 0.277 0.151 -0.263 RESID 37 (V): 0.137 0.045 -0.180 -0.827 -0.991 0.184 RESID 38 (L): 0.318 -0.289 1.918 0.024 -0.695 0.027 RESID 39 (L): -2.253 0.193 0.753 -0.135 0.079 0.323 RESID 40 (K): -0.793 -0.019 0.821 0.520 0.417 -0.243 RESID 41 (Q): -2.286 -0.183 -0.362 0.788 -0.603 1.134 RESID 42 (D): -3.933 0.016 0.144 -0.857 1.316 -1.011 RESID 43 (N): 1.102 0.037 0.614 0.517 1.507 0.078 RESID 44 (T): 2.244 0.171 -0.422 0.025 0.170 0.522 RESID 45 (T): -0.394 0.423 1.273 -0.397 -0.886 0.133 RESID 46 (Q): -0.131 -0.004 -0.783 -1.663 -0.070 -0.002 RESID 47 (L): -2.793 0.310 1.067 -0.464 0.367 0.025 RESID 48 (V): -0.807 0.170 0.589 -0.677 0.876 0.841 RESID 49 (Q): 0.562 0.612 0.915 -1.249 0.676 -0.137 RESID 50 (D): 2.004 -0.386 -0.021 1.541 0.429 0.277 RESID 51 (D): -1.877 0.078 -0.290 -1.044 -1.981 -0.282 RESID 52 (Q): 1.150 0.099 -2.121 -1.924 -0.002 0.382 RESID 53 (V): 0.238 -0.128 -0.062 0.589 -0.182 0.268 RESID 54 (K): 3.777 -0.032 -0.423 0.931 -1.421 0.268 RESID 55 (G): 7.676 ----- 6.240 -0.818 ----- 0.024 RESID 56 (P): ----- -0.251 -0.566 0.117 -0.195 ----- RESID 57 (L): -4.230 -0.221 -0.890 -2.095 -1.430 -0.229 RESID 58 (R): 0.820 -0.097 0.249 -0.314 -0.275 -0.380 RESID 59 (V): 1.092 -0.408 0.383 1.550 -0.094 0.380 RESID 60 (G): -0.090 ----- 0.051 -0.056 ----- 0.278 RESID 61 (A): 0.016 -0.358 0.176 1.942 -0.533 -0.145 RESID 62 (I): -1.058 -0.073 0.432 -0.384 -0.503 -0.427 RESID 63 (V): -3.154 0.380 0.303 -0.340 1.423 0.254 RESID 64 (E): -1.948 -0.146 0.620 -0.377 0.823 -0.580 RESID 65 (T): -3.007 0.582 -1.306 -0.874 0.278 0.424 RESID 66 (R): 0.217 0.566 0.756 -1.240 0.131 0.239 RESID 67 (T): 4.048 -0.032 2.403 1.462 -1.472 0.189 RESID 68 (S): ----- -0.235 -0.243 1.019 -0.089 ----- RESID 69 (D): -1.312 0.081 0.450 -0.608 -0.797 -0.153 RESID 70 (G): 2.124 ----- -0.768 0.361 ----- 0.761 RESID 71 (S): 0.628 -0.213 -0.227 0.313 -0.347 0.306 RESID 72 (F): 2.082 0.071 0.913 0.717 -0.429 0.340 RESID 73 (Q): -0.771 0.146 -0.080 -0.552 -0.564 0.046 RESID 74 (E): -1.027 0.123 1.014 0.510 1.131 -0.007 RESID 75 (A): -0.107 0.306 -0.944 0.865 1.237 0.158 RESID 76 (I): 0.083 0.185 1.214 -0.361 0.476 0.754 RESID 77 (I): -1.957 -0.418 -0.323 1.410 -1.034 -0.763 RESID 78 (S): 2.607 0.087 -0.145 0.328 -0.396 0.379 RESID 79 (K): -0.205 -0.135 -0.917 -0.153 0.825 0.395 RESID 80 (L): -0.830 -0.268 -0.931 0.140 2.283 0.149 RESID 81 (T): 1.222 -0.132 -0.774 1.477 0.986 -0.250 RESID 82 (D): 3.769 0.179 ----- 1.594 -1.459 0.886 RESID 83 (A): 10.295 0.127 0.591 -1.485 -1.962 1.135 RESID 84 (S): 2.529 0.045 0.779 0.286 0.288 -0.039 RESID 85 (W): -5.151 -0.160 0.223 0.009 0.191 -0.194 RESID 86 (Y): 2.656 -0.255 ----- 3.467 0.865 0.953 RESID 87 (T): 3.839 0.235 -0.127 1.067 -1.185 0.486 RESID 88 (V): 2.245 0.148 -1.672 -1.082 -0.995 0.585 RESID 89 (V): 1.874 -0.255 1.007 -0.998 0.499 0.349 RESID 90 (F): 4.677 -0.131 0.230 0.987 -0.454 -0.744 RESID 91 (D): -2.064 -0.042 ----- 0.390 -0.108 -0.096 RESID 92 (D): -0.909 -0.077 0.284 -1.240 -1.674 -0.005 RESID 93 (G): 0.902 ----- 0.554 0.193 ----- 0.010 RESID 94 (D): 2.185 -0.116 -0.178 1.268 -1.310 0.334 RESID 95 (E): -0.769 0.305 2.181 -0.782 1.312 -0.010 RESID 96 (R): -3.145 0.168 0.253 0.488 0.041 0.116 RESID 97 (T): 3.254 0.834 0.575 -0.027 0.569 0.400 RESID 98 (L): 0.215 -0.091 0.263 0.995 2.378 0.502 RESID 99 (R): -0.596 -0.062 0.556 -1.375 -0.306 0.041 RESID 100 (R): -0.974 -0.393 -0.722 -1.169 1.317 1.645 RESID 101 (T): -10.524 0.262 0.889 -2.262 0.554 -0.865 RESID 102 (S): 2.076 -0.258 -1.205 0.374 1.430 -0.708 RESID 103 (L): -1.528 -0.282 -1.004 0.324 -1.227 0.466 RESID 104 (C): -5.905 0.360 -0.406 -0.797 3.815 0.001 RESID 105 (L): 0.536 -0.010 ----- -2.082 -0.693 1.082 RESID 106 (K): ----- 0.084 -0.885 0.919 -0.195 ----- RESID 107 (G): 2.855 ----- -0.145 0.428 ----- 0.395 RESID 108 (E): 1.826 0.395 0.697 -0.669 1.458 -0.235 RESID 109 (R): -1.901 ----- 0.208 1.115 0.796 0.073 RESID 111 (F): ----- -0.206 1.230 0.089 0.175 ----- RESID 112 (A): 0.280 -0.455 1.282 0.764 -1.633 0.422 RESID 113 (E): 1.175 -0.330 1.268 0.618 1.077 -0.213 RESID 114 (S): ----- -0.206 1.066 0.178 -0.181 ----- RESID 115 (E): 1.966 -0.099 0.435 -0.048 -0.159 -0.565 RESID 116 (T): 2.412 -0.042 -0.347 -0.439 -0.011 0.375 RESID 117 (L): 3.575 0.283 1.014 -0.416 -0.204 0.701 DATA CS_STAT_INFO N RMS: 3.209 ppm Count: 108 Average Difference: -0.156 +/- 3.220 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 119 Average Difference: -0.051 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.163 ppm Count: 108 Average Difference: -0.214 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 115 Average Difference: -0.118 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 1.139 ppm Count: 108 Average Difference: -0.106 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 108 Average Difference: -0.144 +/- 0.477 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 121.510 -2.672 RESID 2 (D): HA 4.584 4.584 4.656 -0.072 RESID 2 (D): C 175.880 175.880 174.981 0.899 RESID 2 (D): CA 54.177 54.177 54.399 -0.222 RESID 2 (D): CB 41.137 41.137 42.030 -0.893 RESID 2 (D): H 8.255 8.255 8.575 -0.320 RESID 3 (E): N 121.777 121.777 117.549 4.228 RESID 3 (E): HA 4.569 4.569 4.657 -0.088 RESID 3 (E): CA 54.319 54.319 53.690 0.629 RESID 3 (E): CB 29.818 29.818 30.466 -0.648 RESID 3 (E): H 8.103 8.103 7.960 0.143 RESID 4 (P): HA 4.370 4.370 4.613 -0.243 RESID 4 (P): CA 63.576 63.576 62.781 0.795 RESID 4 (P): CB 32.205 32.205 31.942 0.263 RESID 5 (A): HA 4.038 4.038 4.686 -0.648 RESID 5 (A): C 175.544 175.544 175.891 -0.347 RESID 5 (A): CA 54.505 54.505 51.434 3.071 RESID 5 (A): CB 19.546 19.546 20.160 -0.615 RESID 6 (Y): N 107.946 107.946 118.759 -10.813 RESID 6 (Y): HA 4.647 4.647 4.730 -0.083 RESID 6 (Y): C 173.349 173.349 173.978 -0.629 RESID 6 (Y): CA 55.269 55.269 58.618 -3.349 RESID 6 (Y): CB 39.125 39.125 39.490 -0.365 RESID 6 (Y): H 6.932 6.932 7.993 -1.061 RESID 7 (L): N 120.020 120.020 124.472 -4.452 RESID 7 (L): HA 4.716 4.716 4.780 -0.064 RESID 7 (L): C 176.112 176.112 174.791 1.321 RESID 7 (L): CA 52.914 52.914 54.689 -1.775 RESID 7 (L): CB 43.100 43.100 45.355 -2.255 RESID 7 (L): H 8.863 8.863 8.048 0.815 RESID 8 (T): N 106.336 106.336 110.582 -4.246 RESID 8 (T): HA 4.743 4.743 4.806 -0.063 RESID 8 (T): C 177.172 177.172 172.469 4.703 RESID 8 (T): CA 59.716 59.716 60.443 -0.727 RESID 8 (T): CB 71.777 71.777 71.187 0.590 RESID 8 (T): H 7.412 7.412 8.243 -0.831 RESID 9 (V): N 122.980 122.980 119.306 3.674 RESID 9 (V): HA 3.320 3.320 3.733 -0.413 RESID 9 (V): C 176.630 176.630 176.478 0.152 RESID 9 (V): CA 65.482 65.482 64.194 1.288 RESID 9 (V): CB 32.041 32.041 31.924 0.117 RESID 9 (V): H 8.813 8.813 8.394 0.419 RESID 10 (G): N 115.127 115.127 112.825 2.302 RESID 10 (G): C 174.375 174.375 174.837 -0.462 RESID 10 (G): CA 44.561 44.561 44.961 -0.399 RESID 10 (G): H 9.113 9.113 9.010 0.103 RESID 11 (T): N 117.514 117.514 115.889 1.625 RESID 11 (T): HA 5.156 5.156 4.389 0.767 RESID 11 (T): C 173.966 173.966 172.746 1.220 RESID 11 (T): CA 64.658 64.658 61.521 3.137 RESID 11 (T): CB 69.413 69.413 69.850 -0.437 RESID 11 (T): H 7.572 7.572 7.887 -0.315 RESID 12 (D): N 127.321 127.321 120.467 6.854 RESID 12 (D): HA 5.136 5.136 4.925 0.211 RESID 12 (D): C 173.250 173.250 174.837 -1.587 RESID 12 (D): CA 54.939 54.939 53.748 1.191 RESID 12 (D): CB 41.760 41.760 42.885 -1.125 RESID 12 (D): H 8.610 8.610 8.323 0.287 RESID 13 (V): N 115.580 115.580 119.090 -3.510 RESID 13 (V): HA 5.002 5.002 4.720 0.282 RESID 13 (V): C 174.516 174.516 173.747 0.769 RESID 13 (V): CA 58.807 58.807 59.690 -0.883 RESID 13 (V): CB 36.367 36.367 35.229 1.138 RESID 13 (V): H 8.766 8.766 8.043 0.723 RESID 14 (S): N 115.027 115.027 115.162 -0.135 RESID 14 (S): HA 5.343 5.343 4.958 0.385 RESID 14 (S): C 173.422 173.422 172.985 0.437 RESID 14 (S): CA 57.514 57.514 57.392 0.122 RESID 14 (S): CB 64.921 64.921 64.460 0.461 RESID 14 (S): H 8.811 8.811 8.476 0.335 RESID 15 (A): N 125.480 125.480 128.859 -3.379 RESID 15 (A): HA 5.149 5.149 5.529 -0.380 RESID 15 (A): C 175.845 175.845 176.185 -0.340 RESID 15 (A): CA 50.674 50.674 49.263 1.411 RESID 15 (A): CB 23.037 23.037 20.854 2.183 RESID 15 (A): H 9.245 9.245 9.001 0.244 RESID 16 (K): N 123.289 123.289 126.844 -3.555 RESID 16 (K): HA 4.058 4.058 4.609 -0.551 RESID 16 (K): C 175.747 175.747 175.087 0.660 RESID 16 (K): CA 56.763 56.763 57.243 -0.480 RESID 16 (K): CB 32.022 32.022 33.017 -0.995 RESID 16 (K): H 8.784 8.784 8.558 0.226 RESID 17 (Y): N 127.536 127.536 123.218 4.318 RESID 17 (Y): HA 4.459 4.459 4.931 -0.472 RESID 17 (Y): C 175.738 175.738 174.896 0.842 RESID 17 (Y): CA 57.345 57.345 57.298 0.047 RESID 17 (Y): CB 40.396 40.396 40.609 -0.213 RESID 17 (Y): H 8.920 8.920 8.791 0.129 RESID 18 (R): N 125.391 125.391 125.792 -0.401 RESID 18 (R): HA 3.540 3.540 4.140 -0.600 RESID 18 (R): CA 56.973 56.973 56.845 0.128 RESID 18 (R): CB 27.470 27.470 28.354 -0.884 RESID 18 (R): H 8.862 8.862 9.484 -0.622 RESID 19 (G): N 103.803 103.803 103.599 0.204 RESID 19 (G): C 173.241 173.241 173.238 0.003 RESID 19 (G): CA 45.555 45.555 44.818 0.737 RESID 19 (G): H 8.421 8.421 8.417 0.004 RESID 20 (A): N 123.345 123.345 123.839 -0.494 RESID 20 (A): HA 4.679 4.679 4.573 0.106 RESID 20 (A): C 175.925 175.925 175.151 0.774 RESID 20 (A): CA 50.596 50.596 50.512 0.084 RESID 20 (A): CB 21.842 21.842 20.875 0.967 RESID 20 (A): H 7.628 7.628 7.240 0.388 RESID 21 (F): N 120.481 120.481 118.657 1.824 RESID 21 (F): HA 4.683 4.683 5.335 -0.652 RESID 21 (F): C 176.534 176.534 175.149 1.385 RESID 21 (F): CA 59.640 59.640 54.512 5.128 RESID 21 (F): CB 39.526 39.526 38.448 1.078 RESID 21 (F): H 8.825 8.825 7.567 1.258 RESID 22 (C): N 123.407 123.407 123.920 -0.513 RESID 22 (C): HA 4.933 4.933 4.757 0.176 RESID 22 (C): C 173.442 173.442 174.065 -0.623 RESID 22 (C): CA 57.948 57.948 57.468 0.480 RESID 22 (C): CB 31.796 31.796 31.795 0.001 RESID 22 (C): H 9.190 9.190 8.784 0.406 RESID 23 (E): N 122.584 122.584 121.324 1.260 RESID 23 (E): HA 4.669 4.669 4.071 0.598 RESID 23 (E): C 175.777 175.777 174.707 1.070 RESID 23 (E): CA 57.336 57.336 57.737 -0.401 RESID 23 (E): CB 30.404 30.404 30.030 0.374 RESID 23 (E): H 8.859 8.859 8.774 0.085 RESID 24 (A): N 124.260 124.260 123.478 0.782 RESID 24 (A): HA 4.774 4.774 5.179 -0.405 RESID 24 (A): C 175.597 175.597 175.424 0.173 RESID 24 (A): CA 50.732 50.732 50.616 0.116 RESID 24 (A): CB 23.122 23.122 23.268 -0.146 RESID 24 (A): H 9.028 9.028 8.835 0.193 RESID 25 (K): N 117.881 117.881 119.848 -1.967 RESID 25 (K): HA 5.198 5.198 4.739 0.459 RESID 25 (K): C 177.312 177.312 175.677 1.635 RESID 25 (K): CA 54.473 54.473 53.849 0.624 RESID 25 (K): CB 36.623 36.623 35.589 1.034 RESID 25 (K): H 7.775 7.775 8.118 -0.343 RESID 26 (I): N 121.381 121.381 128.247 -6.866 RESID 26 (I): HA 3.931 3.931 3.998 -0.067 RESID 26 (I): C 175.564 175.564 175.501 0.063 RESID 26 (I): CA 63.218 63.218 63.373 -0.155 RESID 26 (I): CB 37.161 37.161 36.809 0.353 RESID 26 (I): H 8.263 8.263 8.785 -0.522 RESID 27 (K): N 133.622 133.622 128.207 5.415 RESID 27 (K): HA 4.507 4.507 4.437 0.070 RESID 27 (K): C 175.345 175.345 176.576 -1.231 RESID 27 (K): CA 57.910 57.910 56.811 1.099 RESID 27 (K): CB 35.390 35.390 34.770 0.620 RESID 27 (K): H 9.789 9.789 9.181 0.608 RESID 28 (T): N 111.411 111.411 115.221 -3.810 RESID 28 (T): HA 4.619 4.619 4.565 0.054 RESID 28 (T): C 172.160 172.160 172.557 -0.397 RESID 28 (T): CA 61.408 61.408 61.463 -0.055 RESID 28 (T): CB 72.257 72.257 71.844 0.413 RESID 28 (T): H 7.752 7.752 8.078 -0.326 RESID 29 (V): N 124.542 124.542 120.893 3.649 RESID 29 (V): HA 4.519 4.519 4.849 -0.330 RESID 29 (V): C 175.001 175.001 175.016 -0.015 RESID 29 (V): CA 61.426 61.426 61.281 0.145 RESID 29 (V): CB 35.360 35.360 36.203 -0.843 RESID 29 (V): H 8.951 8.951 8.572 0.379 RESID 30 (K): N 130.131 130.131 126.926 3.205 RESID 30 (K): HA 4.634 4.634 4.608 0.026 RESID 30 (K): C 175.253 175.253 175.005 0.248 RESID 30 (K): CA 54.549 54.549 55.010 -0.461 RESID 30 (K): CB 32.410 32.410 33.535 -1.125 RESID 30 (K): H 8.570 8.570 8.301 0.269 RESID 31 (R): N 127.465 127.465 125.963 1.502 RESID 31 (R): HA 4.017 4.017 4.222 -0.205 RESID 31 (R): C 176.421 176.421 175.749 0.672 RESID 31 (R): CA 56.724 56.724 56.101 0.623 RESID 31 (R): CB 31.226 31.226 29.853 1.373 RESID 31 (R): H 8.595 8.595 8.708 -0.113 RESID 32 (L): N 131.059 131.059 122.693 8.366 RESID 32 (L): HA 4.359 4.359 4.782 -0.423 RESID 32 (L): C 173.077 173.077 174.062 -0.985 RESID 32 (L): CA 56.637 56.637 54.062 2.575 RESID 32 (L): CB 43.333 43.333 45.619 -2.286 RESID 32 (L): H 8.616 8.616 8.406 0.210 RESID 33 (V): N 127.121 127.121 119.494 7.627 RESID 33 (V): HA 4.791 4.791 4.514 0.277 RESID 33 (V): C 175.123 175.123 174.669 0.454 RESID 33 (V): CA 60.656 60.656 61.056 -0.400 RESID 33 (V): CB 34.205 34.205 34.554 -0.349 RESID 33 (V): H 9.038 9.038 8.251 0.787 RESID 34 (K): N 125.690 125.690 128.212 -2.522 RESID 34 (K): HA 4.660 4.660 4.614 0.046 RESID 34 (K): C 175.669 175.669 176.109 -0.440 RESID 34 (K): CA 55.187 55.187 55.510 -0.323 RESID 34 (K): CB 33.157 33.157 32.009 1.148 RESID 34 (K): H 8.960 8.960 8.328 0.632 RESID 35 (V): N 127.084 127.084 126.377 0.707 RESID 35 (V): HA 4.491 4.491 4.324 0.167 RESID 35 (V): C 174.080 174.080 175.443 -1.363 RESID 35 (V): CA 61.135 61.135 62.514 -1.379 RESID 35 (V): CB 33.020 33.020 32.681 0.339 RESID 35 (V): H 9.319 9.319 9.160 0.159 RESID 36 (K): N 129.421 129.421 127.778 1.643 RESID 36 (K): HA 5.168 5.168 4.793 0.375 RESID 36 (K): C 176.206 176.206 175.936 0.270 RESID 36 (K): CA 55.380 55.380 56.222 -0.842 RESID 36 (K): CB 34.432 34.432 34.095 0.337 RESID 36 (K): H 8.975 8.975 9.031 -0.056 RESID 37 (V): N 120.090 120.090 119.163 0.927 RESID 37 (V): HA 5.317 5.317 4.983 0.334 RESID 37 (V): C 173.716 173.716 173.750 -0.034 RESID 37 (V): CA 58.133 58.133 60.365 -2.232 RESID 37 (V): CB 35.047 35.047 35.399 -0.352 RESID 37 (V): H 9.242 9.242 8.805 0.437 RESID 38 (L): N 123.377 123.377 124.774 -1.397 RESID 38 (L): HA 4.953 4.953 5.115 -0.162 RESID 38 (L): C 177.236 177.236 175.528 1.708 RESID 38 (L): CA 53.150 53.150 52.993 0.157 RESID 38 (L): CB 43.907 43.907 44.306 -0.399 RESID 38 (L): H 8.949 8.949 8.804 0.145 RESID 39 (L): N 127.652 127.652 128.132 -0.480 RESID 39 (L): HA 4.376 4.376 4.252 0.124 RESID 39 (L): C 177.898 177.898 177.100 0.798 RESID 39 (L): CA 55.332 55.332 55.355 -0.023 RESID 39 (L): CB 40.695 40.695 41.329 -0.634 RESID 39 (L): H 9.341 9.341 8.230 1.111 RESID 40 (K): N 124.530 124.530 125.287 -0.757 RESID 40 (K): HA 4.022 4.022 3.908 0.114 RESID 40 (K): C 179.076 179.076 178.106 0.970 RESID 40 (K): CA 58.786 58.786 58.744 0.042 RESID 40 (K): CB 32.793 32.793 31.866 0.927 RESID 40 (K): H 8.173 8.173 8.445 -0.272 RESID 41 (Q): N 116.335 116.335 119.252 -2.917 RESID 41 (Q): HA 4.078 4.078 4.035 0.043 RESID 41 (Q): C 177.007 177.007 177.578 -0.571 RESID 41 (Q): CA 58.678 58.678 58.707 -0.029 RESID 41 (Q): CB 28.351 28.351 28.698 -0.347 RESID 41 (Q): H 9.138 9.138 8.261 0.877 RESID 42 (D): N 113.539 113.539 115.504 -1.965 RESID 42 (D): HA 4.683 4.683 4.603 0.080 RESID 42 (D): C 175.950 175.950 176.232 -0.282 RESID 42 (D): CA 53.303 53.303 54.140 -0.837 RESID 42 (D): CB 41.909 41.909 41.398 0.511 RESID 42 (D): H 7.208 7.208 8.255 -1.047 RESID 43 (N): N 115.502 115.502 117.069 -1.567 RESID 43 (N): HA 4.483 4.483 4.460 0.023 RESID 43 (N): C 174.656 174.656 174.694 -0.038 RESID 43 (N): CA 54.722 54.722 54.261 0.461 RESID 43 (N): CB 38.143 38.143 37.798 0.345 RESID 43 (N): H 8.179 8.179 8.547 -0.368 RESID 44 (T): N 109.395 109.395 111.610 -2.215 RESID 44 (T): HA 4.530 4.530 4.645 -0.115 RESID 44 (T): C 173.736 173.736 173.535 0.201 RESID 44 (T): CA 61.091 61.091 61.362 -0.271 RESID 44 (T): CB 71.334 71.334 70.565 0.769 RESID 44 (T): H 7.697 7.697 7.698 -0.001 RESID 45 (T): N 114.476 114.476 114.006 0.470 RESID 45 (T): HA 5.573 5.573 5.208 0.365 RESID 45 (T): C 175.019 175.019 173.454 1.565 RESID 45 (T): CA 60.827 60.827 61.036 -0.209 RESID 45 (T): CB 71.075 71.075 71.755 -0.680 RESID 45 (T): H 8.395 8.395 8.154 0.241 RESID 46 (Q): N 122.621 122.621 121.600 1.021 RESID 46 (Q): HA 4.631 4.631 4.534 0.097 RESID 46 (Q): C 172.975 172.975 173.698 -0.723 RESID 46 (Q): CA 54.370 54.370 56.260 -1.890 RESID 46 (Q): CB 32.553 32.553 32.769 -0.216 RESID 46 (Q): H 8.816 8.816 9.013 -0.197 RESID 47 (L): N 125.035 125.035 127.102 -2.067 RESID 47 (L): HA 5.190 5.190 5.045 0.145 RESID 47 (L): C 176.525 176.525 174.976 1.549 RESID 47 (L): CA 53.818 53.818 54.064 -0.246 RESID 47 (L): CB 43.173 43.173 43.527 -0.354 RESID 47 (L): H 8.578 8.578 8.433 0.145 RESID 48 (V): N 120.214 120.214 121.260 -1.046 RESID 48 (V): HA 4.839 4.839 4.642 0.197 RESID 48 (V): C 174.721 174.721 174.149 0.572 RESID 48 (V): CA 58.835 58.835 59.089 -0.254 RESID 48 (V): CB 35.456 35.456 34.612 0.844 RESID 48 (V): H 9.217 9.217 8.312 0.905 RESID 49 (Q): N 118.650 118.650 119.496 -0.846 RESID 49 (Q): HA 5.185 5.185 4.241 0.944 RESID 49 (Q): C 177.905 177.905 177.538 0.367 RESID 49 (Q): CA 54.900 54.900 57.387 -2.487 RESID 49 (Q): CB 30.656 30.656 29.468 1.188 RESID 49 (Q): H 8.352 8.352 8.662 -0.310 RESID 50 (D): N 119.627 119.627 121.878 -2.251 RESID 50 (D): HA 3.992 3.992 4.393 -0.401 RESID 50 (D): C 176.538 176.538 176.308 0.230 RESID 50 (D): CA 57.977 57.977 56.440 1.537 RESID 50 (D): CB 40.901 40.901 40.682 0.219 RESID 50 (D): H 8.740 8.740 8.670 0.070 RESID 51 (D): N 116.688 116.688 118.221 -1.533 RESID 51 (D): HA 4.560 4.560 4.479 0.081 RESID 51 (D): C 177.172 177.172 177.429 -0.257 RESID 51 (D): CA 55.237 55.237 56.257 -1.020 RESID 51 (D): CB 39.358 39.358 41.589 -2.231 RESID 51 (D): H 8.275 8.275 8.491 -0.216 RESID 52 (Q): N 117.840 117.840 117.509 0.331 RESID 52 (Q): HA 4.450 4.450 4.368 0.082 RESID 52 (Q): C 174.622 174.622 177.166 -2.544 RESID 52 (Q): CA 55.221 55.221 56.490 -1.269 RESID 52 (Q): CB 29.899 29.899 29.292 0.607 RESID 52 (Q): H 8.115 8.115 7.488 0.627 RESID 53 (V): N 118.882 118.882 119.314 -0.432 RESID 53 (V): HA 4.597 4.597 4.519 0.078 RESID 53 (V): C 174.935 174.935 175.133 -0.198 RESID 53 (V): CA 61.655 61.655 61.499 0.156 RESID 53 (V): CB 33.940 33.940 33.567 0.373 RESID 53 (V): H 7.610 7.610 7.488 0.122 RESID 54 (K): N 128.246 128.246 125.317 2.929 RESID 54 (K): HA 4.731 4.731 4.642 0.089 RESID 54 (K): C 175.345 175.345 175.975 -0.630 RESID 54 (K): CA 55.359 55.359 53.861 1.498 RESID 54 (K): CB 33.828 33.828 33.293 0.535 RESID 54 (K): H 9.315 9.315 9.086 0.229 RESID 55 (G): N 116.407 116.407 112.068 4.339 RESID 55 (G): C 178.270 178.270 171.982 6.288 RESID 55 (G): CA 43.534 43.534 44.153 -0.619 RESID 55 (G): H 8.407 8.407 8.219 0.188 RESID 56 (P): HA 4.273 4.273 4.332 -0.059 RESID 56 (P): C 175.591 175.591 176.364 -0.773 RESID 56 (P): CA 62.441 62.441 62.542 -0.101 RESID 56 (P): CB 32.222 32.222 32.446 -0.224 RESID 57 (L): N 119.970 119.970 123.137 -3.167 RESID 57 (L): HA 4.270 4.270 4.536 -0.266 RESID 57 (L): C 175.091 175.091 175.820 -0.729 RESID 57 (L): CA 52.372 52.372 54.206 -1.834 RESID 57 (L): CB 39.873 39.873 41.140 -1.267 RESID 57 (L): H 8.168 8.168 8.445 -0.277 RESID 58 (R): N 123.115 123.115 123.035 0.080 RESID 58 (R): HA 4.490 4.490 4.601 -0.111 RESID 58 (R): C 174.954 174.954 174.932 0.022 RESID 58 (R): CA 54.351 54.351 54.778 -0.427 RESID 58 (R): CB 33.535 33.535 33.553 -0.018 RESID 58 (R): H 7.273 7.273 7.850 -0.577 RESID 59 (V): N 125.715 125.715 124.471 1.244 RESID 59 (V): HA 3.262 3.262 3.559 -0.297 RESID 59 (V): C 177.394 177.394 176.969 0.425 RESID 59 (V): CA 66.212 66.212 65.087 1.125 RESID 59 (V): CB 30.977 30.977 31.678 -0.701 RESID 59 (V): H 9.002 9.002 8.679 0.323 RESID 60 (G): N 116.635 116.635 115.922 0.713 RESID 60 (G): C 173.529 173.529 173.724 -0.195 RESID 60 (G): CA 44.744 44.744 44.721 0.023 RESID 60 (G): H 9.127 9.127 8.580 0.547 RESID 61 (A): N 122.930 122.930 123.025 -0.095 RESID 61 (A): HA 4.298 4.298 4.628 -0.330 RESID 61 (A): C 176.220 176.220 176.060 0.160 RESID 61 (A): CA 52.556 52.556 50.617 1.939 RESID 61 (A): CB 20.509 20.509 21.037 -0.528 RESID 61 (A): H 7.979 7.979 8.088 -0.109 RESID 62 (I): N 120.945 120.945 121.523 -0.578 RESID 62 (I): HA 4.779 4.779 4.831 -0.052 RESID 62 (I): C 176.655 176.655 176.414 0.241 RESID 62 (I): CA 60.922 60.922 61.429 -0.507 RESID 62 (I): CB 37.380 37.380 37.458 -0.077 RESID 62 (I): H 8.031 8.031 8.468 -0.437 RESID 63 (V): N 121.115 121.115 122.792 -1.677 RESID 63 (V): HA 4.956 4.956 4.702 0.254 RESID 63 (V): C 174.534 174.534 174.471 0.063 RESID 63 (V): CA 58.974 58.974 58.906 0.068 RESID 63 (V): CB 35.771 35.771 34.993 0.778 RESID 63 (V): H 9.167 9.167 8.893 0.274 RESID 64 (E): N 117.558 117.558 118.969 -1.411 RESID 64 (E): HA 5.289 5.289 5.543 -0.254 RESID 64 (E): C 176.187 176.187 175.787 0.400 RESID 64 (E): CA 54.543 54.543 54.590 -0.047 RESID 64 (E): CB 33.620 33.620 33.401 0.219 RESID 64 (E): H 8.377 8.377 8.916 -0.539 RESID 65 (T): N 115.975 115.975 117.396 -1.421 RESID 65 (T): HA 5.450 5.450 4.875 0.575 RESID 65 (T): C 173.105 173.105 174.046 -0.941 RESID 65 (T): CA 59.430 59.430 59.734 -0.304 RESID 65 (T): CB 71.112 71.112 71.467 -0.355 RESID 65 (T): H 9.359 9.359 8.689 0.670 RESID 66 (R): N 127.021 127.021 127.078 -0.057 RESID 66 (R): HA 4.152 4.152 3.773 0.379 RESID 66 (R): C 177.079 177.079 175.976 1.103 RESID 66 (R): CA 56.124 56.124 57.235 -1.111 RESID 66 (R): CB 30.922 30.922 30.547 0.375 RESID 66 (R): H 8.548 8.548 8.766 -0.218 RESID 67 (T): N 117.840 117.840 117.111 0.729 RESID 67 (T): HA 4.632 4.632 4.681 -0.049 RESID 67 (T): C 177.214 177.214 175.398 1.816 RESID 67 (T): CA 60.808 60.808 60.150 0.658 RESID 67 (T): CB 70.595 70.595 71.726 -1.131 RESID 67 (T): H 8.534 8.534 8.432 0.102 RESID 68 (S): HA 3.956 3.956 4.162 -0.206 RESID 68 (S): C 175.134 175.134 174.897 0.237 RESID 68 (S): CA 61.543 61.543 60.625 0.918 RESID 68 (S): CB 62.934 62.934 63.081 -0.147 RESID 69 (D): N 118.728 118.728 118.543 0.185 RESID 69 (D): HA 4.650 4.650 4.511 0.139 RESID 69 (D): C 177.078 177.078 176.610 0.468 RESID 69 (D): CA 53.419 53.419 54.550 -1.131 RESID 69 (D): CB 40.220 40.220 40.901 -0.681 RESID 69 (D): H 7.901 7.901 8.213 -0.312 RESID 70 (G): N 108.573 108.573 106.752 1.821 RESID 70 (G): C 174.047 174.047 174.910 -0.863 RESID 70 (G): CA 45.067 45.067 44.812 0.255 RESID 70 (G): H 8.142 8.142 7.870 0.272 RESID 71 (S): N 117.024 117.024 116.979 0.045 RESID 71 (S): HA 4.469 4.469 4.749 -0.280 RESID 71 (S): C 173.326 173.326 173.057 0.269 RESID 71 (S): CA 57.966 57.966 57.764 0.202 RESID 71 (S): CB 64.150 64.150 65.237 -1.087 RESID 71 (S): H 7.995 7.995 7.684 0.311 RESID 72 (F): N 120.403 120.403 118.038 2.365 RESID 72 (F): HA 5.276 5.276 5.337 -0.061 RESID 72 (F): C 176.392 176.392 175.877 0.515 RESID 72 (F): CA 57.829 57.829 56.684 1.145 RESID 72 (F): CB 41.489 41.489 41.663 -0.174 RESID 72 (F): H 8.827 8.827 8.580 0.247 RESID 73 (Q): N 119.800 119.800 120.506 -0.706 RESID 73 (Q): HA 4.887 4.887 4.744 0.143 RESID 73 (Q): C 174.916 174.916 175.266 -0.350 RESID 73 (Q): CA 53.657 53.657 53.883 -0.226 RESID 73 (Q): CB 32.657 32.657 33.048 -0.391 RESID 73 (Q): H 9.081 9.081 8.760 0.321 RESID 74 (E): N 122.621 122.621 122.638 -0.017 RESID 74 (E): HA 4.773 4.773 4.640 0.133 RESID 74 (E): C 176.401 176.401 175.320 1.081 RESID 74 (E): CA 57.412 57.412 57.008 0.404 RESID 74 (E): CB 31.253 31.253 30.412 0.841 RESID 74 (E): H 8.825 8.825 8.809 0.016 RESID 75 (A): N 127.763 127.763 127.526 0.237 RESID 75 (A): HA 5.175 5.175 4.835 0.340 RESID 75 (A): C 174.160 174.160 175.042 -0.882 RESID 75 (A): CA 50.978 50.978 50.135 0.843 RESID 75 (A): CB 24.503 24.503 23.115 1.388 RESID 75 (A): H 9.324 9.324 9.238 0.086 RESID 76 (I): N 118.335 118.335 118.138 0.197 RESID 76 (I): HA 5.222 5.222 5.145 0.077 RESID 76 (I): C 177.150 177.150 176.488 0.662 RESID 76 (I): CA 59.117 59.117 57.965 1.152 RESID 76 (I): CB 41.890 41.890 39.234 2.656 RESID 76 (I): H 8.649 8.649 7.877 0.772 RESID 77 (I): N 124.619 124.619 127.327 -2.708 RESID 77 (I): HA 4.098 4.098 4.243 -0.145 RESID 77 (I): C 176.739 176.739 176.796 -0.057 RESID 77 (I): CA 63.987 63.987 63.463 0.524 RESID 77 (I): CB 37.024 37.024 37.454 -0.430 RESID 77 (I): H 8.349 8.349 9.101 -0.752 RESID 78 (S): N 126.780 126.780 123.839 2.941 RESID 78 (S): HA 4.699 4.699 4.487 0.212 RESID 78 (S): C 174.118 174.118 173.447 0.671 RESID 78 (S): CA 58.907 58.907 58.935 -0.028 RESID 78 (S): CB 64.727 64.727 64.289 0.438 RESID 78 (S): H 9.710 9.710 9.062 0.648 RESID 79 (K): N 121.177 121.177 120.750 0.427 RESID 79 (K): HA 4.382 4.382 4.429 -0.047 RESID 79 (K): C 173.010 173.010 174.305 -1.295 RESID 79 (K): CA 56.673 56.673 56.281 0.392 RESID 79 (K): CB 36.865 36.865 34.740 2.125 RESID 79 (K): H 7.868 7.868 7.426 0.442 RESID 80 (L): N 125.102 125.102 127.259 -2.157 RESID 80 (L): HA 5.026 5.026 4.946 0.080 RESID 80 (L): C 175.819 175.819 177.067 -1.248 RESID 80 (L): CA 54.106 54.106 53.394 0.712 RESID 80 (L): CB 45.553 45.553 41.074 4.479 RESID 80 (L): H 8.692 8.692 8.710 -0.018 RESID 81 (T): N 118.106 118.106 122.425 -4.319 RESID 81 (T): HA 4.546 4.546 4.393 0.153 RESID 81 (T): C 173.018 173.018 173.758 -0.740 RESID 81 (T): CA 61.754 61.754 62.049 -0.295 RESID 81 (T): CB 71.851 71.851 69.291 2.560 RESID 81 (T): H 8.750 8.750 9.127 -0.377 RESID 82 (D): N 126.599 126.599 128.816 -2.217 RESID 82 (D): HA 4.840 4.840 4.470 0.370 RESID 82 (D): CA 54.829 54.829 55.058 -0.229 RESID 82 (D): CB 39.634 39.634 41.153 -1.519 RESID 82 (D): H 9.339 9.339 8.505 0.834 RESID 83 (A): N 136.152 136.152 125.709 10.443 RESID 83 (A): HA 4.680 4.680 4.382 0.298 RESID 83 (A): C 176.560 176.560 175.102 1.458 RESID 83 (A): CA 50.776 50.776 52.351 -1.575 RESID 83 (A): CB 18.906 18.906 20.783 -1.877 RESID 83 (A): H 9.113 9.113 7.927 1.186 RESID 84 (S): N 116.369 116.369 118.426 -2.057 RESID 84 (S): HA 4.475 4.475 5.323 -0.848 RESID 84 (S): C 173.808 173.808 173.374 0.434 RESID 84 (S): CA 59.766 59.766 57.690 2.076 RESID 84 (S): CB 63.351 63.351 66.075 -2.724 RESID 84 (S): H 8.317 8.317 8.023 0.294 RESID 85 (W): N 119.723 119.723 126.752 -7.029 RESID 85 (W): HA 4.799 4.799 4.471 0.328 RESID 85 (W): C 175.608 175.608 174.437 1.171 RESID 85 (W): CA 56.558 56.558 57.024 -0.466 RESID 85 (W): CB 31.865 31.865 32.254 -0.389 RESID 85 (W): H 8.077 8.077 7.911 0.166 RESID 86 (Y): N 124.309 124.309 119.525 4.784 RESID 86 (Y): HA 4.992 4.992 5.339 -0.347 RESID 86 (Y): CA 57.639 57.639 56.764 0.875 RESID 86 (Y): CB 40.742 40.742 40.897 -0.155 RESID 86 (Y): H 9.610 9.610 8.635 0.975 RESID 87 (T): N 122.657 122.657 119.143 3.514 RESID 87 (T): HA 5.310 5.310 5.131 0.179 RESID 87 (T): C 174.290 174.290 174.238 0.052 RESID 87 (T): CA 62.660 62.660 61.255 1.405 RESID 87 (T): CB 68.822 68.822 69.315 -0.493 RESID 87 (T): H 9.325 9.325 8.824 0.501 RESID 88 (V): N 123.613 123.613 122.472 1.141 RESID 88 (V): HA 5.083 5.083 5.324 -0.241 RESID 88 (V): C 172.726 172.726 174.273 -1.547 RESID 88 (V): CA 58.071 58.071 58.956 -0.885 RESID 88 (V): CB 33.404 33.404 34.439 -1.035 RESID 88 (V): H 9.442 9.442 8.812 0.630 RESID 89 (V): N 119.286 119.286 119.245 0.041 RESID 89 (V): HA 4.918 4.918 5.293 -0.375 RESID 89 (V): C 176.176 176.176 175.114 1.062 RESID 89 (V): CA 59.360 59.360 59.860 -0.500 RESID 89 (V): CB 34.782 34.782 34.072 0.710 RESID 89 (V): H 8.435 8.435 8.539 -0.104 RESID 90 (F): N 127.934 127.934 124.949 2.985 RESID 90 (F): HA 4.747 4.747 4.967 -0.220 RESID 90 (F): C 177.731 177.731 177.711 0.020 RESID 90 (F): CA 58.065 58.065 56.435 1.629 RESID 90 (F): CB 40.317 40.317 40.268 0.049 RESID 90 (F): H 8.735 8.735 9.172 -0.437 RESID 91 (D): N 121.603 121.603 121.557 0.046 RESID 91 (D): HA 4.357 4.357 4.414 -0.057 RESID 91 (D): CA 57.471 57.471 57.182 0.289 RESID 91 (D): CB 40.659 40.659 40.425 0.234 RESID 91 (D): H 9.276 9.276 9.111 0.165 RESID 92 (D): N 116.273 116.273 117.154 -0.881 RESID 92 (D): HA 4.574 4.574 4.676 -0.102 RESID 92 (D): C 177.618 177.618 176.924 0.694 RESID 92 (D): CA 53.476 53.476 54.196 -0.720 RESID 92 (D): CB 40.128 40.128 40.970 -0.842 RESID 92 (D): H 8.018 8.018 8.287 -0.269 RESID 93 (G): N 109.042 109.042 107.718 1.324 RESID 93 (G): C 174.406 174.406 173.161 1.245 RESID 93 (G): CA 45.053 45.053 44.992 0.061 RESID 93 (G): H 8.347 8.347 8.047 0.300 RESID 94 (D): N 123.182 123.182 117.247 5.935 RESID 94 (D): HA 4.702 4.702 4.752 -0.050 RESID 94 (D): C 174.620 174.620 175.177 -0.557 RESID 94 (D): CA 54.745 54.745 52.646 2.099 RESID 94 (D): CB 41.303 41.303 41.820 -0.517 RESID 94 (D): H 8.274 8.274 8.135 0.139 RESID 95 (E): N 118.149 118.149 120.276 -2.127 RESID 95 (E): HA 5.786 5.786 5.292 0.494 RESID 95 (E): C 177.640 177.640 176.008 1.632 RESID 95 (E): CA 54.231 54.231 55.280 -1.049 RESID 95 (E): CB 33.865 33.865 31.087 2.778 RESID 95 (E): H 8.387 8.387 8.549 -0.162 RESID 96 (R): N 119.834 119.834 126.033 -6.199 RESID 96 (R): HA 4.865 4.865 4.716 0.149 RESID 96 (R): C 174.721 174.721 174.915 -0.194 RESID 96 (R): CA 54.026 54.026 54.502 -0.476 RESID 96 (R): CB 35.178 35.178 34.329 0.849 RESID 96 (R): H 8.519 8.519 9.143 -0.624 RESID 97 (T): N 120.385 120.385 117.906 2.479 RESID 97 (T): HA 5.441 5.441 5.358 0.083 RESID 97 (T): C 174.023 174.023 174.588 -0.565 RESID 97 (T): CA 62.804 62.804 61.777 1.027 RESID 97 (T): CB 69.487 69.487 69.241 0.246 RESID 97 (T): H 9.008 9.008 8.489 0.519 RESID 98 (L): N 128.226 128.226 121.582 6.644 RESID 98 (L): HA 5.190 5.190 4.940 0.250 RESID 98 (L): C 175.844 175.844 174.814 1.030 RESID 98 (L): CA 53.907 53.907 54.550 -0.643 RESID 98 (L): CB 47.907 47.907 45.262 2.645 RESID 98 (L): H 9.703 9.703 8.681 1.022 RESID 99 (R): N 118.418 118.418 118.915 -0.497 RESID 99 (R): HA 4.618 4.618 4.807 -0.189 RESID 99 (R): C 178.108 178.108 177.375 0.733 RESID 99 (R): CA 53.416 53.416 54.820 -1.404 RESID 99 (R): CB 31.262 31.262 30.893 0.369 RESID 99 (R): H 8.681 8.681 8.437 0.244 RESID 100 (R): N 120.566 120.566 119.562 1.004 RESID 100 (R): HA 3.835 3.835 4.105 -0.270 RESID 100 (R): C 177.729 177.729 178.397 -0.668 RESID 100 (R): CA 57.899 57.899 59.415 -1.516 RESID 100 (R): CB 30.214 30.214 29.365 0.849 RESID 100 (R): H 9.952 9.952 8.840 1.112 RESID 101 (T): N 102.896 102.896 115.037 -12.141 RESID 101 (T): HA 4.283 4.283 4.203 0.080 RESID 101 (T): C 176.169 176.169 174.972 1.197 RESID 101 (T): CA 62.961 62.961 66.127 -3.166 RESID 101 (T): CB 68.563 68.563 68.473 0.090 RESID 101 (T): H 7.420 7.420 8.521 -1.101 RESID 102 (S): N 116.855 116.855 114.901 1.954 RESID 102 (S): HA 4.762 4.762 4.791 -0.029 RESID 102 (S): C 171.856 171.856 172.522 -0.666 RESID 102 (S): CA 59.275 59.275 57.702 1.573 RESID 102 (S): CB 64.945 64.945 64.027 0.918 RESID 102 (S): H 7.882 7.882 8.276 -0.394 RESID 103 (L): N 119.286 119.286 121.071 -1.785 RESID 103 (L): HA 5.201 5.201 5.295 -0.094 RESID 103 (L): C 175.980 175.980 175.679 0.301 RESID 103 (L): CA 53.449 53.449 53.741 -0.292 RESID 103 (L): CB 44.727 44.727 44.920 -0.193 RESID 103 (L): H 7.947 7.947 7.931 0.016 RESID 104 (C): N 118.960 118.960 117.585 1.375 RESID 104 (C): HA 4.819 4.819 4.255 0.564 RESID 104 (C): C 174.284 174.284 174.111 0.173 RESID 104 (C): CA 57.106 57.106 58.608 -1.502 RESID 104 (C): CB 29.803 29.803 29.149 0.654 RESID 104 (C): H 8.863 8.863 8.284 0.579 RESID 105 (L): N 125.715 125.715 117.616 8.099 RESID 105 (L): HA 4.404 4.404 3.949 0.455 RESID 105 (L): CA 55.000 55.000 56.657 -1.657 RESID 105 (L): CB 41.900 41.900 41.668 0.232 RESID 105 (L): H 8.968 8.968 8.206 0.762 RESID 106 (K): HA 4.301 4.301 4.356 -0.055 RESID 106 (K): C 177.339 177.339 177.593 -0.254 RESID 106 (K): CA 57.712 57.712 57.526 0.186 RESID 106 (K): CB 32.441 32.441 32.837 -0.395 RESID 107 (G): N 111.957 111.957 110.229 1.728 RESID 107 (G): C 174.140 174.140 173.648 0.492 RESID 107 (G): CA 45.157 45.157 44.441 0.716 RESID 107 (G): H 8.643 8.643 8.373 0.270 RESID 108 (E): N 120.090 120.090 121.345 -1.255 RESID 108 (E): HA 4.318 4.318 4.011 0.307 RESID 108 (E): C 176.354 176.354 176.549 -0.195 RESID 108 (E): CA 56.101 56.101 58.494 -2.393 RESID 108 (E): CB 30.579 30.579 30.066 0.513 RESID 108 (E): H 8.158 8.158 7.753 0.405 RESID 109 (R): N 122.003 122.003 114.531 7.472 RESID 109 (R): C 175.731 175.731 174.874 0.857 RESID 109 (R): CA 55.916 55.916 56.663 -0.748 RESID 109 (R): CB 30.635 30.635 27.807 2.828 RESID 109 (R): H 8.510 8.510 8.662 -0.152 RESID 111 (F): HA 4.571 4.571 4.610 -0.039 RESID 111 (F): C 175.276 175.276 174.269 1.007 RESID 111 (F): CA 57.593 57.593 57.653 -0.060 RESID 111 (F): CB 39.744 39.744 39.700 0.044 RESID 112 (A): N 125.996 125.996 122.146 3.850 RESID 112 (A): HA 4.303 4.303 4.371 -0.068 RESID 112 (A): C 177.575 177.575 176.113 1.462 RESID 112 (A): CA 52.392 52.392 52.787 -0.395 RESID 112 (A): CB 19.520 19.520 19.721 -0.201 RESID 112 (A): H 8.391 8.391 7.820 0.571 RESID 113 (E): N 120.399 120.399 120.432 -0.033 RESID 113 (E): HA 4.266 4.266 4.592 -0.326 RESID 113 (E): C 176.686 176.686 175.122 1.564 RESID 113 (E): CA 56.857 56.857 55.846 1.012 RESID 113 (E): CB 30.130 30.130 31.797 -1.667 RESID 113 (E): H 8.468 8.468 8.330 0.138 RESID 114 (S): HA 4.353 4.353 4.528 -0.175 RESID 114 (S): C 174.525 174.525 173.489 1.036 RESID 114 (S): CA 58.492 58.492 59.286 -0.794 RESID 114 (S): CB 63.942 63.942 63.532 0.410 RESID 115 (E): N 122.896 122.896 123.914 -1.018 RESID 115 (E): HA 4.373 4.373 4.516 -0.143 RESID 115 (E): C 176.533 176.533 176.024 0.509 RESID 115 (E): CA 56.720 56.720 57.067 -0.347 RESID 115 (E): CB 30.489 30.489 30.741 -0.252 RESID 115 (E): H 8.501 8.501 8.762 -0.261 RESID 116 (T): N 115.874 115.874 112.594 3.280 RESID 116 (T): HA 4.345 4.345 4.424 -0.079 RESID 116 (T): C 174.303 174.303 174.603 -0.300 RESID 116 (T): CA 61.908 61.908 62.528 -0.620 RESID 116 (T): CB 69.782 69.782 70.734 -0.952 RESID 116 (T): H 8.304 8.304 8.059 0.245 RESID 117 (L): N 125.712 125.712 122.718 2.994 RESID 117 (L): HA 4.360 4.360 4.077 0.283 RESID 117 (L): C 176.245 176.245 177.006 -0.761 RESID 117 (L): CA 54.957 54.957 56.608 -1.651 RESID 117 (L): CB 42.448 42.448 40.347 2.101 RESID 117 (L): H 8.453 8.453 8.904 -0.451 N HA C CA CB H RESID 3 (E): 4.228 -0.088 ----- 0.629 -0.648 0.143 RESID 4 (P): ----- -0.243 ----- 0.795 0.263 ----- RESID 5 (A): ----- -0.648 -0.347 3.071 -0.615 ----- RESID 6 (Y): -10.813 -0.083 -0.629 -3.349 -0.365 -1.061 RESID 7 (L): -4.452 -0.064 1.321 -1.775 -2.255 0.815 RESID 8 (T): -4.246 -0.063 4.703 -0.727 0.590 -0.831 RESID 9 (V): 3.674 -0.413 0.152 1.288 0.117 0.419 RESID 10 (G): 2.302 ----- -0.462 -0.399 ----- 0.103 RESID 11 (T): 1.625 0.767 1.220 3.137 -0.437 -0.315 RESID 12 (D): 6.854 0.211 -1.587 1.191 -1.125 0.287 RESID 13 (V): -3.510 0.282 0.769 -0.883 1.138 0.723 RESID 14 (S): -0.135 0.385 0.437 0.122 0.461 0.335 RESID 15 (A): -3.379 -0.380 -0.340 1.411 2.183 0.244 RESID 16 (K): -3.555 -0.551 0.660 -0.480 -0.995 0.226 RESID 17 (Y): 4.318 -0.472 0.842 0.047 -0.213 0.129 RESID 18 (R): -0.401 -0.600 ----- 0.128 -0.884 -0.622 RESID 19 (G): 0.204 ----- 0.003 0.737 ----- 0.004 RESID 20 (A): -0.494 0.106 0.774 0.084 0.967 0.388 RESID 21 (F): 1.824 -0.652 1.385 5.128 1.078 1.258 RESID 22 (C): -0.513 0.176 -0.623 0.480 0.001 0.406 RESID 23 (E): 1.260 0.598 1.070 -0.401 0.374 0.085 RESID 24 (A): 0.782 -0.405 0.173 0.116 -0.146 0.193 RESID 25 (K): -1.967 0.459 1.635 0.624 1.034 -0.343 RESID 26 (I): -6.866 -0.067 0.063 -0.155 0.353 -0.522 RESID 27 (K): 5.415 0.070 -1.231 1.099 0.620 0.608 RESID 28 (T): -3.810 0.054 -0.397 -0.055 0.413 -0.326 RESID 29 (V): 3.649 -0.330 -0.015 0.145 -0.843 0.379 RESID 30 (K): 3.205 0.026 0.248 -0.461 -1.125 0.269 RESID 31 (R): 1.502 -0.205 0.672 0.623 1.373 -0.113 RESID 32 (L): 8.366 -0.423 -0.985 2.575 -2.286 0.210 RESID 33 (V): 7.627 0.277 0.454 -0.400 -0.349 0.787 RESID 34 (K): -2.522 0.046 -0.440 -0.323 1.148 0.632 RESID 35 (V): 0.707 0.167 -1.363 -1.379 0.339 0.159 RESID 36 (K): 1.643 0.375 0.270 -0.842 0.337 -0.056 RESID 37 (V): 0.927 0.334 -0.034 -2.232 -0.352 0.437 RESID 38 (L): -1.397 -0.162 1.708 0.157 -0.399 0.145 RESID 39 (L): -0.480 0.124 0.798 -0.023 -0.634 1.111 RESID 40 (K): -0.757 0.114 0.970 0.042 0.927 -0.272 RESID 41 (Q): -2.917 0.043 -0.571 -0.029 -0.347 0.877 RESID 42 (D): -1.965 0.080 -0.282 -0.837 0.511 -1.047 RESID 43 (N): -1.567 0.023 -0.038 0.461 0.345 -0.368 RESID 44 (T): -2.215 -0.115 0.201 -0.271 0.769 -0.001 RESID 45 (T): 0.470 0.365 1.565 -0.209 -0.680 0.241 RESID 46 (Q): 1.021 0.097 -0.723 -1.890 -0.216 -0.197 RESID 47 (L): -2.067 0.145 1.549 -0.246 -0.354 0.145 RESID 48 (V): -1.046 0.197 0.572 -0.254 0.844 0.905 RESID 49 (Q): -0.846 0.944 0.367 -2.487 1.188 -0.310 RESID 50 (D): -2.251 -0.401 0.230 1.537 0.219 0.070 RESID 51 (D): -1.533 0.081 -0.257 -1.020 -2.231 -0.216 RESID 52 (Q): 0.331 0.082 -2.544 -1.269 0.607 0.627 RESID 53 (V): -0.432 0.078 -0.198 0.156 0.373 0.122 RESID 54 (K): 2.929 0.089 -0.630 1.498 0.535 0.229 RESID 55 (G): 4.339 ----- 6.288 -0.619 ----- 0.188 RESID 56 (P): ----- -0.059 -0.773 -0.101 -0.224 ----- RESID 57 (L): -3.167 -0.266 -0.729 -1.834 -1.267 -0.277 RESID 58 (R): 0.080 -0.111 0.022 -0.427 -0.018 -0.577 RESID 59 (V): 1.244 -0.297 0.425 1.125 -0.701 0.323 RESID 60 (G): 0.713 ----- -0.195 0.023 ----- 0.547 RESID 61 (A): -0.095 -0.330 0.160 1.939 -0.528 -0.109 RESID 62 (I): -0.578 -0.052 0.241 -0.507 -0.077 -0.437 RESID 63 (V): -1.677 0.254 0.063 0.068 0.778 0.274 RESID 64 (E): -1.411 -0.254 0.400 -0.047 0.219 -0.539 RESID 65 (T): -1.421 0.575 -0.941 -0.304 -0.355 0.670 RESID 66 (R): -0.057 0.379 1.103 -1.111 0.375 -0.218 RESID 67 (T): 0.729 -0.049 1.816 0.658 -1.131 0.102 RESID 68 (S): ----- -0.206 0.237 0.918 -0.147 ----- RESID 69 (D): 0.185 0.139 0.468 -1.131 -0.681 -0.312 RESID 70 (G): 1.821 ----- -0.863 0.255 ----- 0.272 RESID 71 (S): 0.045 -0.280 0.269 0.202 -1.087 0.311 RESID 72 (F): 2.365 -0.061 0.515 1.145 -0.174 0.247 RESID 73 (Q): -0.706 0.143 -0.350 -0.226 -0.391 0.321 RESID 74 (E): -0.017 0.133 1.081 0.404 0.841 0.016 RESID 75 (A): 0.237 0.340 -0.882 0.843 1.388 0.086 RESID 76 (I): 0.197 0.077 0.662 1.152 2.656 0.772 RESID 77 (I): -2.708 -0.145 -0.057 0.524 -0.430 -0.752 RESID 78 (S): 2.941 0.212 0.671 -0.028 0.438 0.648 RESID 79 (K): 0.427 -0.047 -1.295 0.392 2.125 0.442 RESID 80 (L): -2.157 0.080 -1.248 0.712 4.479 -0.018 RESID 81 (T): -4.319 0.153 -0.740 -0.295 2.560 -0.377 RESID 82 (D): -2.217 0.370 ----- -0.229 -1.519 0.834 RESID 83 (A): 10.443 0.298 1.458 -1.575 -1.877 1.186 RESID 84 (S): -2.057 -0.848 0.434 2.076 -2.724 0.294 RESID 85 (W): -7.029 0.328 1.171 -0.466 -0.389 0.166 RESID 86 (Y): 4.784 -0.347 ----- 0.875 -0.155 0.975 RESID 87 (T): 3.514 0.179 0.052 1.405 -0.493 0.501 RESID 88 (V): 1.141 -0.241 -1.547 -0.885 -1.035 0.630 RESID 89 (V): 0.041 -0.375 1.062 -0.500 0.710 -0.104 RESID 90 (F): 2.985 -0.220 0.020 1.629 0.049 -0.437 RESID 91 (D): 0.046 -0.057 ----- 0.289 0.234 0.165 RESID 92 (D): -0.881 -0.102 0.694 -0.720 -0.842 -0.269 RESID 93 (G): 1.324 ----- 1.245 0.061 ----- 0.300 RESID 94 (D): 5.935 -0.050 -0.557 2.099 -0.517 0.139 RESID 95 (E): -2.127 0.494 1.632 -1.049 2.778 -0.162 RESID 96 (R): -6.199 0.149 -0.194 -0.476 0.849 -0.624 RESID 97 (T): 2.479 0.083 -0.565 1.027 0.246 0.519 RESID 98 (L): 6.644 0.250 1.030 -0.643 2.645 1.022 RESID 99 (R): -0.497 -0.189 0.733 -1.404 0.369 0.244 RESID 100 (R): 1.004 -0.270 -0.668 -1.516 0.849 1.112 RESID 101 (T): -12.141 0.080 1.197 -3.166 0.090 -1.101 RESID 102 (S): 1.954 -0.029 -0.666 1.573 0.918 -0.394 RESID 103 (L): -1.785 -0.094 0.301 -0.292 -0.193 0.016 RESID 104 (C): 1.375 0.564 0.173 -1.502 0.654 0.579 RESID 105 (L): 8.099 0.455 ----- -1.657 0.232 0.762 RESID 106 (K): ----- -0.055 -0.254 0.186 -0.395 ----- RESID 107 (G): 1.728 ----- 0.492 0.716 ----- 0.270 RESID 108 (E): -1.255 0.307 -0.195 -2.393 0.513 0.405 RESID 109 (R): 7.472 ----- 0.857 -0.748 2.828 -0.152 RESID 111 (F): ----- -0.039 1.007 -0.060 0.044 ----- RESID 112 (A): 3.850 -0.068 1.462 -0.395 -0.201 0.571 RESID 113 (E): -0.033 -0.326 1.564 1.012 -1.667 0.138 RESID 114 (S): ----- -0.175 1.036 -0.794 0.410 ----- RESID 115 (E): -1.018 -0.143 0.509 -0.347 -0.252 -0.261 RESID 116 (T): 3.280 -0.079 -0.300 -0.620 -0.952 0.245 RESID 117 (L): 2.994 0.283 -0.761 -1.651 2.101 -0.451 DATA CS_STAT_INFO N RMS: 3.556 ppm Count: 108 Average Difference: -0.249 +/- 3.564 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 119 Average Difference: -0.037 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 108 Average Difference: -0.285 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 115 Average Difference: 0.015 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 108 Average Difference: -0.117 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 108 Average Difference: -0.144 +/- 0.491 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 120.399 -1.561 RESID 2 (D): HA 4.584 4.584 4.674 -0.090 RESID 2 (D): C 175.880 175.880 176.699 -0.819 RESID 2 (D): CA 54.177 54.177 54.687 -0.510 RESID 2 (D): CB 41.137 41.137 41.331 -0.195 RESID 2 (D): H 8.255 8.255 8.609 -0.354 RESID 3 (E): N 121.777 121.777 119.877 1.900 RESID 3 (E): HA 4.569 4.569 4.588 -0.019 RESID 3 (E): CA 54.319 54.319 54.186 0.133 RESID 3 (E): CB 29.818 29.818 30.694 -0.876 RESID 3 (E): H 8.103 8.103 7.930 0.173 RESID 4 (P): HA 4.370 4.370 4.370 0.000 RESID 4 (P): CA 63.576 63.576 62.956 0.620 RESID 4 (P): CB 32.205 32.205 32.230 -0.025 RESID 5 (A): HA 4.038 4.038 4.032 0.006 RESID 5 (A): C 175.544 175.544 176.165 -0.621 RESID 5 (A): CA 54.505 54.505 51.729 2.776 RESID 5 (A): CB 19.546 19.546 20.446 -0.900 RESID 6 (Y): N 107.946 107.946 116.242 -8.296 RESID 6 (Y): HA 4.647 4.647 4.443 0.204 RESID 6 (Y): C 173.349 173.349 174.251 -0.902 RESID 6 (Y): CA 55.269 55.269 57.921 -2.652 RESID 6 (Y): CB 39.125 39.125 34.962 4.163 RESID 6 (Y): H 6.932 6.932 7.809 -0.877 RESID 7 (L): N 120.020 120.020 123.585 -3.565 RESID 7 (L): HA 4.716 4.716 4.704 0.012 RESID 7 (L): C 176.112 176.112 175.524 0.588 RESID 7 (L): CA 52.914 52.914 53.456 -0.542 RESID 7 (L): CB 43.100 43.100 46.061 -2.961 RESID 7 (L): H 8.863 8.863 8.440 0.423 RESID 8 (T): N 106.336 106.336 108.291 -1.955 RESID 8 (T): HA 4.743 4.743 4.658 0.085 RESID 8 (T): C 177.172 177.172 173.935 3.237 RESID 8 (T): CA 59.716 59.716 60.309 -0.593 RESID 8 (T): CB 71.777 71.777 70.881 0.896 RESID 8 (T): H 7.412 7.412 7.942 -0.530 RESID 9 (V): N 122.980 122.980 120.484 2.496 RESID 9 (V): HA 3.320 3.320 3.903 -0.583 RESID 9 (V): C 176.630 176.630 176.936 -0.306 RESID 9 (V): CA 65.482 65.482 62.965 2.517 RESID 9 (V): CB 32.041 32.041 31.004 1.037 RESID 9 (V): H 8.813 8.813 8.418 0.395 RESID 10 (G): N 115.127 115.127 115.257 -0.130 RESID 10 (G): C 174.375 174.375 174.500 -0.125 RESID 10 (G): CA 44.561 44.561 45.136 -0.575 RESID 10 (G): H 9.113 9.113 8.878 0.235 RESID 11 (T): N 117.514 117.514 118.903 -1.389 RESID 11 (T): HA 5.156 5.156 4.468 0.688 RESID 11 (T): C 173.966 173.966 173.455 0.511 RESID 11 (T): CA 64.658 64.658 62.138 2.520 RESID 11 (T): CB 69.413 69.413 69.700 -0.287 RESID 11 (T): H 7.572 7.572 7.932 -0.360 RESID 12 (D): N 127.321 127.321 127.910 -0.589 RESID 12 (D): HA 5.136 5.136 4.416 0.720 RESID 12 (D): C 173.250 173.250 175.221 -1.971 RESID 12 (D): CA 54.939 54.939 55.396 -0.457 RESID 12 (D): CB 41.760 41.760 41.688 0.072 RESID 12 (D): H 8.610 8.610 8.565 0.045 RESID 13 (V): N 115.580 115.580 119.891 -4.311 RESID 13 (V): HA 5.002 5.002 4.502 0.500 RESID 13 (V): C 174.516 174.516 173.848 0.668 RESID 13 (V): CA 58.807 58.807 59.482 -0.675 RESID 13 (V): CB 36.367 36.367 35.510 0.857 RESID 13 (V): H 8.766 8.766 7.977 0.789 RESID 14 (S): N 115.027 115.027 114.729 0.298 RESID 14 (S): HA 5.343 5.343 4.951 0.392 RESID 14 (S): C 173.422 173.422 172.639 0.783 RESID 14 (S): CA 57.514 57.514 57.237 0.277 RESID 14 (S): CB 64.921 64.921 64.910 0.010 RESID 14 (S): H 8.811 8.811 8.216 0.595 RESID 15 (A): N 125.480 125.480 127.845 -2.365 RESID 15 (A): HA 5.149 5.149 5.276 -0.127 RESID 15 (A): C 175.845 175.845 176.444 -0.599 RESID 15 (A): CA 50.674 50.674 49.267 1.407 RESID 15 (A): CB 23.037 23.037 21.007 2.030 RESID 15 (A): H 9.245 9.245 8.964 0.281 RESID 16 (K): N 123.289 123.289 123.828 -0.539 RESID 16 (K): HA 4.058 4.058 4.426 -0.368 RESID 16 (K): C 175.747 175.747 175.587 0.160 RESID 16 (K): CA 56.763 56.763 57.430 -0.667 RESID 16 (K): CB 32.022 32.022 33.220 -1.198 RESID 16 (K): H 8.784 8.784 8.311 0.473 RESID 17 (Y): N 127.536 127.536 123.894 3.642 RESID 17 (Y): HA 4.459 4.459 4.739 -0.280 RESID 17 (Y): C 175.738 175.738 175.039 0.699 RESID 17 (Y): CA 57.345 57.345 57.653 -0.308 RESID 17 (Y): CB 40.396 40.396 40.921 -0.525 RESID 17 (Y): H 8.920 8.920 8.900 0.020 RESID 18 (R): N 125.391 125.391 126.277 -0.886 RESID 18 (R): HA 3.540 3.540 3.918 -0.378 RESID 18 (R): CA 56.973 56.973 57.037 -0.064 RESID 18 (R): CB 27.470 27.470 28.332 -0.862 RESID 18 (R): H 8.862 8.862 9.366 -0.504 RESID 19 (G): N 103.803 103.803 102.243 1.560 RESID 19 (G): C 173.241 173.241 172.887 0.354 RESID 19 (G): CA 45.555 45.555 44.788 0.768 RESID 19 (G): H 8.421 8.421 8.338 0.083 RESID 20 (A): N 123.345 123.345 123.152 0.193 RESID 20 (A): HA 4.679 4.679 4.700 -0.021 RESID 20 (A): C 175.925 175.925 175.657 0.268 RESID 20 (A): CA 50.596 50.596 50.606 -0.010 RESID 20 (A): CB 21.842 21.842 21.621 0.221 RESID 20 (A): H 7.628 7.628 7.747 -0.119 RESID 21 (F): N 120.481 120.481 120.060 0.421 RESID 21 (F): HA 4.683 4.683 5.323 -0.640 RESID 21 (F): C 176.534 176.534 175.023 1.511 RESID 21 (F): CA 59.640 59.640 55.457 4.183 RESID 21 (F): CB 39.526 39.526 39.488 0.038 RESID 21 (F): H 8.825 8.825 7.722 1.103 RESID 22 (C): N 123.407 123.407 124.497 -1.090 RESID 22 (C): HA 4.933 4.933 4.875 0.058 RESID 22 (C): C 173.442 173.442 174.886 -1.444 RESID 22 (C): CA 57.948 57.948 57.238 0.710 RESID 22 (C): CB 31.796 31.796 31.156 0.640 RESID 22 (C): H 9.190 9.190 9.457 -0.267 RESID 23 (E): N 122.584 122.584 125.337 -2.753 RESID 23 (E): HA 4.669 4.669 4.187 0.482 RESID 23 (E): C 175.777 175.777 175.319 0.458 RESID 23 (E): CA 57.336 57.336 58.806 -1.470 RESID 23 (E): CB 30.404 30.404 30.417 -0.013 RESID 23 (E): H 8.859 8.859 8.871 -0.012 RESID 24 (A): N 124.260 124.260 123.360 0.900 RESID 24 (A): HA 4.774 4.774 5.135 -0.361 RESID 24 (A): C 175.597 175.597 175.125 0.472 RESID 24 (A): CA 50.732 50.732 51.101 -0.369 RESID 24 (A): CB 23.122 23.122 22.821 0.301 RESID 24 (A): H 9.028 9.028 8.837 0.191 RESID 25 (K): N 117.881 117.881 119.520 -1.639 RESID 25 (K): HA 5.198 5.198 4.664 0.534 RESID 25 (K): C 177.312 177.312 175.402 1.910 RESID 25 (K): CA 54.473 54.473 54.512 -0.039 RESID 25 (K): CB 36.623 36.623 35.160 1.463 RESID 25 (K): H 7.775 7.775 8.084 -0.309 RESID 26 (I): N 121.381 121.381 128.148 -6.767 RESID 26 (I): HA 3.931 3.931 4.003 -0.072 RESID 26 (I): C 175.564 175.564 175.542 0.022 RESID 26 (I): CA 63.218 63.218 63.393 -0.175 RESID 26 (I): CB 37.161 37.161 37.493 -0.332 RESID 26 (I): H 8.263 8.263 8.758 -0.495 RESID 27 (K): N 133.622 133.622 127.653 5.969 RESID 27 (K): HA 4.507 4.507 4.543 -0.036 RESID 27 (K): C 175.345 175.345 176.477 -1.132 RESID 27 (K): CA 57.910 57.910 56.564 1.346 RESID 27 (K): CB 35.390 35.390 35.338 0.052 RESID 27 (K): H 9.789 9.789 9.298 0.491 RESID 28 (T): N 111.411 111.411 114.921 -3.510 RESID 28 (T): HA 4.619 4.619 4.664 -0.045 RESID 28 (T): C 172.160 172.160 172.635 -0.475 RESID 28 (T): CA 61.408 61.408 61.092 0.316 RESID 28 (T): CB 72.257 72.257 72.397 -0.140 RESID 28 (T): H 7.752 7.752 7.918 -0.166 RESID 29 (V): N 124.542 124.542 121.385 3.157 RESID 29 (V): HA 4.519 4.519 4.820 -0.301 RESID 29 (V): C 175.001 175.001 174.763 0.238 RESID 29 (V): CA 61.426 61.426 61.143 0.283 RESID 29 (V): CB 35.360 35.360 35.803 -0.443 RESID 29 (V): H 8.951 8.951 8.529 0.422 RESID 30 (K): N 130.131 130.131 127.033 3.098 RESID 30 (K): HA 4.634 4.634 4.639 -0.005 RESID 30 (K): C 175.253 175.253 175.179 0.074 RESID 30 (K): CA 54.549 54.549 54.635 -0.086 RESID 30 (K): CB 32.410 32.410 33.704 -1.294 RESID 30 (K): H 8.570 8.570 8.194 0.376 RESID 31 (R): N 127.465 127.465 125.150 2.315 RESID 31 (R): HA 4.017 4.017 4.171 -0.154 RESID 31 (R): C 176.421 176.421 175.177 1.244 RESID 31 (R): CA 56.724 56.724 56.706 0.018 RESID 31 (R): CB 31.226 31.226 30.329 0.897 RESID 31 (R): H 8.595 8.595 8.750 -0.155 RESID 32 (L): N 131.059 131.059 120.304 10.755 RESID 32 (L): HA 4.359 4.359 4.761 -0.402 RESID 32 (L): C 173.077 173.077 174.768 -1.691 RESID 32 (L): CA 56.637 56.637 53.320 3.317 RESID 32 (L): CB 43.333 43.333 45.151 -1.818 RESID 32 (L): H 8.616 8.616 8.327 0.289 RESID 33 (V): N 127.121 127.121 118.567 8.554 RESID 33 (V): HA 4.791 4.791 4.419 0.372 RESID 33 (V): C 175.123 175.123 175.363 -0.240 RESID 33 (V): CA 60.656 60.656 61.666 -1.010 RESID 33 (V): CB 34.205 34.205 33.697 0.508 RESID 33 (V): H 9.038 9.038 8.378 0.660 RESID 34 (K): N 125.690 125.690 128.287 -2.597 RESID 34 (K): HA 4.660 4.660 4.512 0.148 RESID 34 (K): C 175.669 175.669 175.704 -0.035 RESID 34 (K): CA 55.187 55.187 56.181 -0.994 RESID 34 (K): CB 33.157 33.157 31.861 1.296 RESID 34 (K): H 8.960 8.960 9.049 -0.089 RESID 35 (V): N 127.084 127.084 126.273 0.811 RESID 35 (V): HA 4.491 4.491 4.459 0.032 RESID 35 (V): C 174.080 174.080 175.768 -1.688 RESID 35 (V): CA 61.135 61.135 61.373 -0.238 RESID 35 (V): CB 33.020 33.020 32.141 0.879 RESID 35 (V): H 9.319 9.319 9.026 0.293 RESID 36 (K): N 129.421 129.421 127.146 2.275 RESID 36 (K): HA 5.168 5.168 4.909 0.259 RESID 36 (K): C 176.206 176.206 175.920 0.286 RESID 36 (K): CA 55.380 55.380 56.069 -0.689 RESID 36 (K): CB 34.432 34.432 34.269 0.163 RESID 36 (K): H 8.975 8.975 9.043 -0.068 RESID 37 (V): N 120.090 120.090 114.029 6.061 RESID 37 (V): HA 5.317 5.317 4.939 0.378 RESID 37 (V): C 173.716 173.716 173.548 0.168 RESID 37 (V): CA 58.133 58.133 60.100 -1.967 RESID 37 (V): CB 35.047 35.047 35.705 -0.658 RESID 37 (V): H 9.242 9.242 8.697 0.545 RESID 38 (L): N 123.377 123.377 124.500 -1.123 RESID 38 (L): HA 4.953 4.953 5.200 -0.247 RESID 38 (L): C 177.236 177.236 175.873 1.363 RESID 38 (L): CA 53.150 53.150 52.707 0.443 RESID 38 (L): CB 43.907 43.907 44.020 -0.113 RESID 38 (L): H 8.949 8.949 8.863 0.086 RESID 39 (L): N 127.652 127.652 129.675 -2.023 RESID 39 (L): HA 4.376 4.376 4.250 0.126 RESID 39 (L): C 177.898 177.898 177.566 0.332 RESID 39 (L): CA 55.332 55.332 56.096 -0.764 RESID 39 (L): CB 40.695 40.695 41.093 -0.398 RESID 39 (L): H 9.341 9.341 8.872 0.469 RESID 40 (K): N 124.530 124.530 125.281 -0.751 RESID 40 (K): HA 4.022 4.022 4.059 -0.037 RESID 40 (K): C 179.076 179.076 177.637 1.439 RESID 40 (K): CA 58.786 58.786 58.616 0.170 RESID 40 (K): CB 32.793 32.793 32.237 0.555 RESID 40 (K): H 8.173 8.173 8.511 -0.338 RESID 41 (Q): N 116.335 116.335 118.527 -2.192 RESID 41 (Q): HA 4.078 4.078 4.229 -0.151 RESID 41 (Q): C 177.007 177.007 177.413 -0.406 RESID 41 (Q): CA 58.678 58.678 57.990 0.688 RESID 41 (Q): CB 28.351 28.351 28.974 -0.623 RESID 41 (Q): H 9.138 9.138 7.868 1.270 RESID 42 (D): N 113.539 113.539 117.135 -3.596 RESID 42 (D): HA 4.683 4.683 4.563 0.120 RESID 42 (D): C 175.950 175.950 176.268 -0.318 RESID 42 (D): CA 53.303 53.303 54.116 -0.813 RESID 42 (D): CB 41.909 41.909 41.194 0.715 RESID 42 (D): H 7.208 7.208 7.917 -0.709 RESID 43 (N): N 115.502 115.502 114.467 1.035 RESID 43 (N): HA 4.483 4.483 4.406 0.077 RESID 43 (N): C 174.656 174.656 174.058 0.598 RESID 43 (N): CA 54.722 54.722 54.534 0.188 RESID 43 (N): CB 38.143 38.143 37.725 0.418 RESID 43 (N): H 8.179 8.179 8.494 -0.315 RESID 44 (T): N 109.395 109.395 110.167 -0.772 RESID 44 (T): HA 4.530 4.530 4.500 0.030 RESID 44 (T): C 173.736 173.736 173.388 0.348 RESID 44 (T): CA 61.091 61.091 61.027 0.064 RESID 44 (T): CB 71.334 71.334 70.342 0.992 RESID 44 (T): H 7.697 7.697 7.816 -0.119 RESID 45 (T): N 114.476 114.476 113.891 0.585 RESID 45 (T): HA 5.573 5.573 5.254 0.319 RESID 45 (T): C 175.019 175.019 173.361 1.658 RESID 45 (T): CA 60.827 60.827 61.092 -0.265 RESID 45 (T): CB 71.075 71.075 71.971 -0.896 RESID 45 (T): H 8.395 8.395 8.199 0.196 RESID 46 (Q): N 122.621 122.621 121.563 1.058 RESID 46 (Q): HA 4.631 4.631 4.535 0.096 RESID 46 (Q): C 172.975 172.975 173.423 -0.448 RESID 46 (Q): CA 54.370 54.370 56.084 -1.714 RESID 46 (Q): CB 32.553 32.553 32.983 -0.430 RESID 46 (Q): H 8.816 8.816 8.956 -0.140 RESID 47 (L): N 125.035 125.035 124.941 0.094 RESID 47 (L): HA 5.190 5.190 4.998 0.192 RESID 47 (L): C 176.525 176.525 174.744 1.781 RESID 47 (L): CA 53.818 53.818 54.545 -0.727 RESID 47 (L): CB 43.173 43.173 43.832 -0.659 RESID 47 (L): H 8.578 8.578 8.361 0.217 RESID 48 (V): N 120.214 120.214 122.897 -2.683 RESID 48 (V): HA 4.839 4.839 4.564 0.275 RESID 48 (V): C 174.721 174.721 174.585 0.136 RESID 48 (V): CA 58.835 58.835 59.833 -0.998 RESID 48 (V): CB 35.456 35.456 35.473 -0.017 RESID 48 (V): H 9.217 9.217 8.387 0.830 RESID 49 (Q): N 118.650 118.650 119.760 -1.110 RESID 49 (Q): HA 5.185 5.185 4.299 0.886 RESID 49 (Q): C 177.905 177.905 176.817 1.088 RESID 49 (Q): CA 54.900 54.900 56.916 -2.016 RESID 49 (Q): CB 30.656 30.656 29.238 1.418 RESID 49 (Q): H 8.352 8.352 8.599 -0.247 RESID 50 (D): N 119.627 119.627 116.762 2.865 RESID 50 (D): HA 3.992 3.992 4.412 -0.420 RESID 50 (D): C 176.538 176.538 176.632 -0.094 RESID 50 (D): CA 57.977 57.977 56.033 1.944 RESID 50 (D): CB 40.901 40.901 40.090 0.811 RESID 50 (D): H 8.740 8.740 8.310 0.430 RESID 51 (D): N 116.688 116.688 118.069 -1.381 RESID 51 (D): HA 4.560 4.560 4.512 0.048 RESID 51 (D): C 177.172 177.172 177.208 -0.036 RESID 51 (D): CA 55.237 55.237 55.659 -0.422 RESID 51 (D): CB 39.358 39.358 41.070 -1.712 RESID 51 (D): H 8.275 8.275 8.470 -0.195 RESID 52 (Q): N 117.840 117.840 117.494 0.346 RESID 52 (Q): HA 4.450 4.450 4.375 0.075 RESID 52 (Q): C 174.622 174.622 176.952 -2.330 RESID 52 (Q): CA 55.221 55.221 57.053 -1.832 RESID 52 (Q): CB 29.899 29.899 29.193 0.706 RESID 52 (Q): H 8.115 8.115 8.163 -0.048 RESID 53 (V): N 118.882 118.882 119.279 -0.397 RESID 53 (V): HA 4.597 4.597 4.660 -0.063 RESID 53 (V): C 174.935 174.935 175.715 -0.780 RESID 53 (V): CA 61.655 61.655 61.384 0.271 RESID 53 (V): CB 33.940 33.940 32.603 1.337 RESID 53 (V): H 7.610 7.610 7.359 0.251 RESID 54 (K): N 128.246 128.246 126.319 1.927 RESID 54 (K): HA 4.731 4.731 4.604 0.127 RESID 54 (K): C 175.345 175.345 175.922 -0.577 RESID 54 (K): CA 55.359 55.359 54.716 0.643 RESID 54 (K): CB 33.828 33.828 34.724 -0.896 RESID 54 (K): H 9.315 9.315 9.019 0.296 RESID 55 (G): N 116.407 116.407 109.222 7.185 RESID 55 (G): C 178.270 178.270 172.032 6.238 RESID 55 (G): CA 43.534 43.534 43.843 -0.309 RESID 55 (G): H 8.407 8.407 8.145 0.262 RESID 56 (P): HA 4.273 4.273 4.360 -0.087 RESID 56 (P): C 175.591 175.591 176.630 -1.039 RESID 56 (P): CA 62.441 62.441 62.933 -0.492 RESID 56 (P): CB 32.222 32.222 32.344 -0.122 RESID 57 (L): N 119.970 119.970 121.716 -1.746 RESID 57 (L): HA 4.270 4.270 4.524 -0.254 RESID 57 (L): C 175.091 175.091 175.980 -0.889 RESID 57 (L): CA 52.372 52.372 54.083 -1.711 RESID 57 (L): CB 39.873 39.873 40.946 -1.073 RESID 57 (L): H 8.168 8.168 8.264 -0.096 RESID 58 (R): N 123.115 123.115 123.431 -0.316 RESID 58 (R): HA 4.490 4.490 4.544 -0.054 RESID 58 (R): C 174.954 174.954 174.734 0.220 RESID 58 (R): CA 54.351 54.351 54.655 -0.304 RESID 58 (R): CB 33.535 33.535 33.727 -0.192 RESID 58 (R): H 7.273 7.273 7.576 -0.303 RESID 59 (V): N 125.715 125.715 125.344 0.371 RESID 59 (V): HA 3.262 3.262 3.720 -0.458 RESID 59 (V): C 177.394 177.394 176.889 0.505 RESID 59 (V): CA 66.212 66.212 64.513 1.698 RESID 59 (V): CB 30.977 30.977 31.665 -0.688 RESID 59 (V): H 9.002 9.002 8.581 0.421 RESID 60 (G): N 116.635 116.635 116.123 0.512 RESID 60 (G): C 173.529 173.529 173.879 -0.350 RESID 60 (G): CA 44.744 44.744 44.713 0.031 RESID 60 (G): H 9.127 9.127 8.390 0.737 RESID 61 (A): N 122.930 122.930 123.326 -0.396 RESID 61 (A): HA 4.298 4.298 4.628 -0.330 RESID 61 (A): C 176.220 176.220 176.359 -0.139 RESID 61 (A): CA 52.556 52.556 50.702 1.854 RESID 61 (A): CB 20.509 20.509 20.479 0.031 RESID 61 (A): H 7.979 7.979 8.331 -0.352 RESID 62 (I): N 120.945 120.945 120.565 0.380 RESID 62 (I): HA 4.779 4.779 4.679 0.100 RESID 62 (I): C 176.655 176.655 176.342 0.313 RESID 62 (I): CA 60.922 60.922 60.136 0.786 RESID 62 (I): CB 37.380 37.380 36.125 1.255 RESID 62 (I): H 8.031 8.031 8.294 -0.263 RESID 63 (V): N 121.115 121.115 122.641 -1.526 RESID 63 (V): HA 4.956 4.956 4.794 0.162 RESID 63 (V): C 174.534 174.534 174.388 0.146 RESID 63 (V): CA 58.974 58.974 59.059 -0.085 RESID 63 (V): CB 35.771 35.771 35.243 0.528 RESID 63 (V): H 9.167 9.167 9.054 0.113 RESID 64 (E): N 117.558 117.558 119.078 -1.520 RESID 64 (E): HA 5.289 5.289 5.515 -0.226 RESID 64 (E): C 176.187 176.187 175.462 0.725 RESID 64 (E): CA 54.543 54.543 54.782 -0.239 RESID 64 (E): CB 33.620 33.620 33.737 -0.117 RESID 64 (E): H 8.377 8.377 8.993 -0.616 RESID 65 (T): N 115.975 115.975 116.999 -1.024 RESID 65 (T): HA 5.450 5.450 4.951 0.499 RESID 65 (T): C 173.105 173.105 174.210 -1.105 RESID 65 (T): CA 59.430 59.430 59.818 -0.388 RESID 65 (T): CB 71.112 71.112 71.027 0.085 RESID 65 (T): H 9.359 9.359 8.727 0.632 RESID 66 (R): N 127.021 127.021 127.869 -0.848 RESID 66 (R): HA 4.152 4.152 3.542 0.610 RESID 66 (R): C 177.079 177.079 176.274 0.805 RESID 66 (R): CA 56.124 56.124 57.655 -1.531 RESID 66 (R): CB 30.922 30.922 30.621 0.301 RESID 66 (R): H 8.548 8.548 8.835 -0.287 RESID 67 (T): N 117.840 117.840 114.025 3.815 RESID 67 (T): HA 4.632 4.632 4.588 0.044 RESID 67 (T): C 177.214 177.214 175.038 2.176 RESID 67 (T): CA 60.808 60.808 59.677 1.131 RESID 67 (T): CB 70.595 70.595 71.963 -1.368 RESID 67 (T): H 8.534 8.534 8.303 0.231 RESID 68 (S): HA 3.956 3.956 4.174 -0.218 RESID 68 (S): C 175.134 175.134 175.531 -0.397 RESID 68 (S): CA 61.543 61.543 60.934 0.609 RESID 68 (S): CB 62.934 62.934 62.809 0.125 RESID 69 (D): N 118.728 118.728 120.246 -1.518 RESID 69 (D): HA 4.650 4.650 4.472 0.178 RESID 69 (D): C 177.078 177.078 176.717 0.361 RESID 69 (D): CA 53.419 53.419 54.560 -1.141 RESID 69 (D): CB 40.220 40.220 41.045 -0.825 RESID 69 (D): H 7.901 7.901 7.799 0.102 RESID 70 (G): N 108.573 108.573 105.717 2.856 RESID 70 (G): C 174.047 174.047 174.452 -0.405 RESID 70 (G): CA 45.067 45.067 44.711 0.356 RESID 70 (G): H 8.142 8.142 7.399 0.743 RESID 71 (S): N 117.024 117.024 116.026 0.998 RESID 71 (S): HA 4.469 4.469 4.682 -0.213 RESID 71 (S): C 173.326 173.326 172.760 0.566 RESID 71 (S): CA 57.966 57.966 59.073 -1.107 RESID 71 (S): CB 64.150 64.150 64.702 -0.552 RESID 71 (S): H 7.995 7.995 7.526 0.469 RESID 72 (F): N 120.403 120.403 115.853 4.550 RESID 72 (F): HA 5.276 5.276 5.399 -0.123 RESID 72 (F): C 176.392 176.392 175.364 1.028 RESID 72 (F): CA 57.829 57.829 56.357 1.472 RESID 72 (F): CB 41.489 41.489 42.367 -0.878 RESID 72 (F): H 8.827 8.827 8.474 0.353 RESID 73 (Q): N 119.800 119.800 120.897 -1.097 RESID 73 (Q): HA 4.887 4.887 4.723 0.164 RESID 73 (Q): C 174.916 174.916 174.664 0.252 RESID 73 (Q): CA 53.657 53.657 54.040 -0.383 RESID 73 (Q): CB 32.657 32.657 32.389 0.268 RESID 73 (Q): H 9.081 9.081 9.053 0.028 RESID 74 (E): N 122.621 122.621 120.784 1.837 RESID 74 (E): HA 4.773 4.773 4.632 0.141 RESID 74 (E): C 176.401 176.401 175.479 0.922 RESID 74 (E): CA 57.412 57.412 56.820 0.592 RESID 74 (E): CB 31.253 31.253 30.330 0.923 RESID 74 (E): H 8.825 8.825 8.725 0.100 RESID 75 (A): N 127.763 127.763 127.636 0.127 RESID 75 (A): HA 5.175 5.175 4.894 0.281 RESID 75 (A): C 174.160 174.160 174.992 -0.832 RESID 75 (A): CA 50.978 50.978 50.219 0.759 RESID 75 (A): CB 24.503 24.503 23.245 1.258 RESID 75 (A): H 9.324 9.324 9.289 0.035 RESID 76 (I): N 118.335 118.335 118.169 0.166 RESID 76 (I): HA 5.222 5.222 5.284 -0.062 RESID 76 (I): C 177.150 177.150 176.619 0.531 RESID 76 (I): CA 59.117 59.117 57.770 1.347 RESID 76 (I): CB 41.890 41.890 39.313 2.577 RESID 76 (I): H 8.649 8.649 8.059 0.590 RESID 77 (I): N 124.619 124.619 127.622 -3.003 RESID 77 (I): HA 4.098 4.098 4.247 -0.149 RESID 77 (I): C 176.739 176.739 177.153 -0.414 RESID 77 (I): CA 63.987 63.987 63.326 0.661 RESID 77 (I): CB 37.024 37.024 37.708 -0.684 RESID 77 (I): H 8.349 8.349 8.510 -0.161 RESID 78 (S): N 126.780 126.780 122.042 4.738 RESID 78 (S): HA 4.699 4.699 4.466 0.233 RESID 78 (S): C 174.118 174.118 173.258 0.860 RESID 78 (S): CA 58.907 58.907 59.046 -0.139 RESID 78 (S): CB 64.727 64.727 65.028 -0.301 RESID 78 (S): H 9.710 9.710 8.366 1.344 RESID 79 (K): N 121.177 121.177 119.891 1.286 RESID 79 (K): HA 4.382 4.382 4.508 -0.126 RESID 79 (K): C 173.010 173.010 174.130 -1.120 RESID 79 (K): CA 56.673 56.673 55.624 1.049 RESID 79 (K): CB 36.865 36.865 35.474 1.391 RESID 79 (K): H 7.868 7.868 7.692 0.176 RESID 80 (L): N 125.102 125.102 125.683 -0.581 RESID 80 (L): HA 5.026 5.026 5.026 -0.000 RESID 80 (L): C 175.819 175.819 176.464 -0.645 RESID 80 (L): CA 54.106 54.106 52.706 1.400 RESID 80 (L): CB 45.553 45.553 40.925 4.628 RESID 80 (L): H 8.692 8.692 8.587 0.105 RESID 81 (T): N 118.106 118.106 115.948 2.158 RESID 81 (T): HA 4.546 4.546 4.497 0.049 RESID 81 (T): C 173.018 173.018 173.636 -0.618 RESID 81 (T): CA 61.754 61.754 60.049 1.705 RESID 81 (T): CB 71.851 71.851 69.715 2.136 RESID 81 (T): H 8.750 8.750 9.021 -0.271 RESID 82 (D): N 126.599 126.599 128.453 -1.854 RESID 82 (D): HA 4.840 4.840 4.521 0.319 RESID 82 (D): CA 54.829 54.829 54.828 0.001 RESID 82 (D): CB 39.634 39.634 41.508 -1.874 RESID 82 (D): H 9.339 9.339 8.652 0.687 RESID 83 (A): N 136.152 136.152 129.603 6.549 RESID 83 (A): HA 4.680 4.680 4.446 0.234 RESID 83 (A): C 176.560 176.560 175.247 1.313 RESID 83 (A): CA 50.776 50.776 51.794 -1.018 RESID 83 (A): CB 18.906 18.906 20.500 -1.595 RESID 83 (A): H 9.113 9.113 8.688 0.425 RESID 84 (S): N 116.369 116.369 111.893 4.476 RESID 84 (S): HA 4.475 4.475 4.371 0.104 RESID 84 (S): C 173.808 173.808 172.128 1.680 RESID 84 (S): CA 59.766 59.766 57.558 2.208 RESID 84 (S): CB 63.351 63.351 63.261 0.090 RESID 84 (S): H 8.317 8.317 7.734 0.583 RESID 85 (W): N 119.723 119.723 119.750 -0.027 RESID 85 (W): HA 4.799 4.799 4.509 0.290 RESID 85 (W): C 175.608 175.608 174.052 1.556 RESID 85 (W): CA 56.558 56.558 56.020 0.538 RESID 85 (W): CB 31.865 31.865 33.265 -1.400 RESID 85 (W): H 8.077 8.077 8.034 0.043 RESID 86 (Y): N 124.309 124.309 120.355 3.954 RESID 86 (Y): HA 4.992 4.992 5.295 -0.303 RESID 86 (Y): CA 57.639 57.639 56.395 1.244 RESID 86 (Y): CB 40.742 40.742 38.956 1.786 RESID 86 (Y): H 9.610 9.610 8.846 0.764 RESID 87 (T): N 122.657 122.657 121.756 0.901 RESID 87 (T): HA 5.310 5.310 4.959 0.351 RESID 87 (T): C 174.290 174.290 174.245 0.045 RESID 87 (T): CA 62.660 62.660 62.726 -0.066 RESID 87 (T): CB 68.822 68.822 68.773 0.049 RESID 87 (T): H 9.325 9.325 8.994 0.331 RESID 88 (V): N 123.613 123.613 123.739 -0.126 RESID 88 (V): HA 5.083 5.083 5.114 -0.031 RESID 88 (V): C 172.726 172.726 174.700 -1.974 RESID 88 (V): CA 58.071 58.071 58.962 -0.891 RESID 88 (V): CB 33.404 33.404 34.196 -0.792 RESID 88 (V): H 9.442 9.442 8.712 0.730 RESID 89 (V): N 119.286 119.286 118.750 0.536 RESID 89 (V): HA 4.918 4.918 5.285 -0.367 RESID 89 (V): C 176.176 176.176 175.737 0.439 RESID 89 (V): CA 59.360 59.360 60.680 -1.320 RESID 89 (V): CB 34.782 34.782 32.739 2.043 RESID 89 (V): H 8.435 8.435 8.634 -0.199 RESID 90 (F): N 127.934 127.934 123.002 4.932 RESID 90 (F): HA 4.747 4.747 4.905 -0.158 RESID 90 (F): C 177.731 177.731 177.787 -0.056 RESID 90 (F): CA 58.065 58.065 56.641 1.424 RESID 90 (F): CB 40.317 40.317 40.764 -0.447 RESID 90 (F): H 8.735 8.735 9.437 -0.702 RESID 91 (D): N 121.603 121.603 122.642 -1.039 RESID 91 (D): HA 4.357 4.357 4.435 -0.078 RESID 91 (D): CA 57.471 57.471 57.346 0.125 RESID 91 (D): CB 40.659 40.659 40.657 0.002 RESID 91 (D): H 9.276 9.276 9.234 0.042 RESID 92 (D): N 116.273 116.273 117.197 -0.924 RESID 92 (D): HA 4.574 4.574 4.660 -0.086 RESID 92 (D): C 177.618 177.618 177.376 0.242 RESID 92 (D): CA 53.476 53.476 54.499 -1.023 RESID 92 (D): CB 40.128 40.128 41.588 -1.460 RESID 92 (D): H 8.018 8.018 8.346 -0.328 RESID 93 (G): N 109.042 109.042 108.724 0.318 RESID 93 (G): C 174.406 174.406 173.889 0.517 RESID 93 (G): CA 45.053 45.053 45.005 0.048 RESID 93 (G): H 8.347 8.347 8.409 -0.062 RESID 94 (D): N 123.182 123.182 120.020 3.162 RESID 94 (D): HA 4.702 4.702 4.871 -0.169 RESID 94 (D): C 174.620 174.620 174.694 -0.074 RESID 94 (D): CA 54.745 54.745 53.064 1.681 RESID 94 (D): CB 41.303 41.303 42.499 -1.196 RESID 94 (D): H 8.274 8.274 8.006 0.268 RESID 95 (E): N 118.149 118.149 118.317 -0.168 RESID 95 (E): HA 5.786 5.786 5.676 0.110 RESID 95 (E): C 177.640 177.640 175.826 1.814 RESID 95 (E): CA 54.231 54.231 55.074 -0.843 RESID 95 (E): CB 33.865 33.865 32.752 1.113 RESID 95 (E): H 8.387 8.387 8.524 -0.137 RESID 96 (R): N 119.834 119.834 122.347 -2.513 RESID 96 (R): HA 4.865 4.865 4.723 0.142 RESID 96 (R): C 174.721 174.721 174.623 0.098 RESID 96 (R): CA 54.026 54.026 53.994 0.032 RESID 96 (R): CB 35.178 35.178 34.587 0.591 RESID 96 (R): H 8.519 8.519 8.735 -0.216 RESID 97 (T): N 120.385 120.385 114.763 5.622 RESID 97 (T): HA 5.441 5.441 4.774 0.667 RESID 97 (T): C 174.023 174.023 174.335 -0.312 RESID 97 (T): CA 62.804 62.804 61.748 1.056 RESID 97 (T): CB 69.487 69.487 68.963 0.524 RESID 97 (T): H 9.008 9.008 8.310 0.698 RESID 98 (L): N 128.226 128.226 126.531 1.695 RESID 98 (L): HA 5.190 5.190 4.793 0.397 RESID 98 (L): C 175.844 175.844 175.957 -0.113 RESID 98 (L): CA 53.907 53.907 53.262 0.645 RESID 98 (L): CB 47.907 47.907 45.257 2.650 RESID 98 (L): H 9.703 9.703 9.188 0.515 RESID 99 (R): N 118.418 118.418 120.779 -2.361 RESID 99 (R): HA 4.618 4.618 4.888 -0.270 RESID 99 (R): C 178.108 178.108 177.931 0.177 RESID 99 (R): CA 53.416 53.416 54.298 -0.882 RESID 99 (R): CB 31.262 31.262 31.555 -0.293 RESID 99 (R): H 8.681 8.681 7.906 0.775 RESID 100 (R): N 120.566 120.566 121.148 -0.582 RESID 100 (R): HA 3.835 3.835 4.078 -0.243 RESID 100 (R): C 177.729 177.729 178.149 -0.420 RESID 100 (R): CA 57.899 57.899 59.778 -1.879 RESID 100 (R): CB 30.214 30.214 29.839 0.375 RESID 100 (R): H 9.952 9.952 8.962 0.990 RESID 101 (T): N 102.896 102.896 110.935 -8.039 RESID 101 (T): HA 4.283 4.283 4.040 0.243 RESID 101 (T): C 176.169 176.169 173.648 2.521 RESID 101 (T): CA 62.961 62.961 63.634 -0.673 RESID 101 (T): CB 68.563 68.563 68.656 -0.093 RESID 101 (T): H 7.420 7.420 8.201 -0.781 RESID 102 (S): N 116.855 116.855 113.487 3.368 RESID 102 (S): HA 4.762 4.762 4.666 0.096 RESID 102 (S): C 171.856 171.856 172.789 -0.933 RESID 102 (S): CA 59.275 59.275 57.146 2.129 RESID 102 (S): CB 64.945 64.945 63.956 0.989 RESID 102 (S): H 7.882 7.882 7.742 0.140 RESID 103 (L): N 119.286 119.286 120.161 -0.875 RESID 103 (L): HA 5.201 5.201 5.268 -0.067 RESID 103 (L): C 175.980 175.980 176.913 -0.933 RESID 103 (L): CA 53.449 53.449 53.479 -0.030 RESID 103 (L): CB 44.727 44.727 46.077 -1.350 RESID 103 (L): H 7.947 7.947 7.579 0.368 RESID 104 (C): N 118.960 118.960 120.026 -1.066 RESID 104 (C): HA 4.819 4.819 4.188 0.631 RESID 104 (C): C 174.284 174.284 173.769 0.515 RESID 104 (C): CA 57.106 57.106 58.674 -1.568 RESID 104 (C): CB 29.803 29.803 26.589 3.214 RESID 104 (C): H 8.863 8.863 8.642 0.221 RESID 105 (L): N 125.715 125.715 120.797 4.918 RESID 105 (L): HA 4.404 4.404 4.028 0.376 RESID 105 (L): CA 55.000 55.000 55.533 -0.533 RESID 105 (L): CB 41.900 41.900 41.139 0.761 RESID 105 (L): H 8.968 8.968 7.517 1.451 RESID 106 (K): HA 4.301 4.301 3.818 0.483 RESID 106 (K): C 177.339 177.339 177.748 -0.409 RESID 106 (K): CA 57.712 57.712 58.634 -0.922 RESID 106 (K): CB 32.441 32.441 31.410 1.031 RESID 107 (G): N 111.957 111.957 108.972 2.985 RESID 107 (G): C 174.140 174.140 173.646 0.494 RESID 107 (G): CA 45.157 45.157 44.136 1.021 RESID 107 (G): H 8.643 8.643 8.183 0.460 RESID 108 (E): N 120.090 120.090 119.595 0.495 RESID 108 (E): HA 4.318 4.318 4.044 0.274 RESID 108 (E): C 176.354 176.354 176.741 -0.387 RESID 108 (E): CA 56.101 56.101 57.970 -1.869 RESID 108 (E): CB 30.579 30.579 29.787 0.792 RESID 108 (E): H 8.158 8.158 7.551 0.607 RESID 109 (R): N 122.003 122.003 119.153 2.850 RESID 109 (R): C 175.731 175.731 174.845 0.886 RESID 109 (R): CA 55.916 55.916 55.795 0.121 RESID 109 (R): CB 30.635 30.635 29.237 1.398 RESID 109 (R): H 8.510 8.510 8.217 0.293 RESID 111 (F): HA 4.571 4.571 4.998 -0.427 RESID 111 (F): C 175.276 175.276 174.536 0.740 RESID 111 (F): CA 57.593 57.593 55.626 1.967 RESID 111 (F): CB 39.744 39.744 37.066 2.678 RESID 112 (A): N 125.996 125.996 124.659 1.337 RESID 112 (A): HA 4.303 4.303 4.515 -0.212 RESID 112 (A): C 177.575 177.575 176.682 0.893 RESID 112 (A): CA 52.392 52.392 52.416 -0.024 RESID 112 (A): CB 19.520 19.520 21.156 -1.636 RESID 112 (A): H 8.391 8.391 7.724 0.667 RESID 113 (E): N 120.399 120.399 114.991 5.408 RESID 113 (E): HA 4.266 4.266 4.285 -0.019 RESID 113 (E): C 176.686 176.686 175.838 0.848 RESID 113 (E): CA 56.857 56.857 56.443 0.414 RESID 113 (E): CB 30.130 30.130 29.924 0.206 RESID 113 (E): H 8.468 8.468 8.416 0.052 RESID 114 (S): HA 4.353 4.353 4.769 -0.416 RESID 114 (S): C 174.525 174.525 174.842 -0.317 RESID 114 (S): CA 58.492 58.492 57.449 1.043 RESID 114 (S): CB 63.942 63.942 64.771 -0.829 RESID 115 (E): N 122.896 122.896 121.867 1.029 RESID 115 (E): HA 4.373 4.373 4.534 -0.161 RESID 115 (E): C 176.533 176.533 176.336 0.197 RESID 115 (E): CA 56.720 56.720 56.374 0.346 RESID 115 (E): CB 30.489 30.489 30.070 0.419 RESID 115 (E): H 8.501 8.501 8.737 -0.236 RESID 116 (T): N 115.874 115.874 114.482 1.392 RESID 116 (T): HA 4.345 4.345 4.392 -0.047 RESID 116 (T): C 174.303 174.303 172.880 1.423 RESID 116 (T): CA 61.908 61.908 62.179 -0.271 RESID 116 (T): CB 69.782 69.782 69.961 -0.179 RESID 116 (T): H 8.304 8.304 7.653 0.651 RESID 117 (L): N 125.712 125.712 124.424 1.288 RESID 117 (L): HA 4.360 4.360 4.694 -0.334 RESID 117 (L): C 176.245 176.245 176.376 -0.131 RESID 117 (L): CA 54.957 54.957 54.590 0.367 RESID 117 (L): CB 42.448 42.448 44.285 -1.837 RESID 117 (L): H 8.453 8.453 8.234 0.219 N HA C CA CB H RESID 3 (E): 1.900 -0.019 ----- 0.133 -0.876 0.173 RESID 4 (P): ----- 0.000 ----- 0.620 -0.025 ----- RESID 5 (A): ----- 0.006 -0.621 2.776 -0.900 ----- RESID 6 (Y): -8.296 0.204 -0.902 -2.652 4.163 -0.877 RESID 7 (L): -3.565 0.012 0.588 -0.542 -2.961 0.423 RESID 8 (T): -1.955 0.085 3.237 -0.593 0.896 -0.530 RESID 9 (V): 2.496 -0.583 -0.306 2.517 1.037 0.395 RESID 10 (G): -0.130 ----- -0.125 -0.575 ----- 0.235 RESID 11 (T): -1.389 0.688 0.511 2.520 -0.287 -0.360 RESID 12 (D): -0.589 0.720 -1.971 -0.457 0.072 0.045 RESID 13 (V): -4.311 0.500 0.668 -0.675 0.857 0.789 RESID 14 (S): 0.298 0.392 0.783 0.277 0.010 0.595 RESID 15 (A): -2.365 -0.127 -0.599 1.407 2.030 0.281 RESID 16 (K): -0.539 -0.368 0.160 -0.667 -1.198 0.473 RESID 17 (Y): 3.642 -0.280 0.699 -0.308 -0.525 0.020 RESID 18 (R): -0.886 -0.378 ----- -0.064 -0.862 -0.504 RESID 19 (G): 1.560 ----- 0.354 0.768 ----- 0.083 RESID 20 (A): 0.193 -0.021 0.268 -0.010 0.221 -0.119 RESID 21 (F): 0.421 -0.640 1.511 4.183 0.038 1.103 RESID 22 (C): -1.090 0.058 -1.444 0.710 0.640 -0.267 RESID 23 (E): -2.753 0.482 0.458 -1.470 -0.013 -0.012 RESID 24 (A): 0.900 -0.361 0.472 -0.369 0.301 0.191 RESID 25 (K): -1.639 0.534 1.910 -0.039 1.463 -0.309 RESID 26 (I): -6.767 -0.072 0.022 -0.175 -0.332 -0.495 RESID 27 (K): 5.969 -0.036 -1.132 1.346 0.052 0.491 RESID 28 (T): -3.510 -0.045 -0.475 0.316 -0.140 -0.166 RESID 29 (V): 3.157 -0.301 0.238 0.283 -0.443 0.422 RESID 30 (K): 3.098 -0.005 0.074 -0.086 -1.294 0.376 RESID 31 (R): 2.315 -0.154 1.244 0.018 0.897 -0.155 RESID 32 (L): 10.755 -0.402 -1.691 3.317 -1.818 0.289 RESID 33 (V): 8.554 0.372 -0.240 -1.010 0.508 0.660 RESID 34 (K): -2.597 0.148 -0.035 -0.994 1.296 -0.089 RESID 35 (V): 0.811 0.032 -1.688 -0.238 0.879 0.293 RESID 36 (K): 2.275 0.259 0.286 -0.689 0.163 -0.068 RESID 37 (V): 6.061 0.378 0.168 -1.967 -0.658 0.545 RESID 38 (L): -1.123 -0.247 1.363 0.443 -0.113 0.086 RESID 39 (L): -2.023 0.126 0.332 -0.764 -0.398 0.469 RESID 40 (K): -0.751 -0.037 1.439 0.170 0.555 -0.338 RESID 41 (Q): -2.192 -0.151 -0.406 0.688 -0.623 1.270 RESID 42 (D): -3.596 0.120 -0.318 -0.813 0.715 -0.709 RESID 43 (N): 1.035 0.077 0.598 0.188 0.418 -0.315 RESID 44 (T): -0.772 0.030 0.348 0.064 0.992 -0.119 RESID 45 (T): 0.585 0.319 1.658 -0.265 -0.896 0.196 RESID 46 (Q): 1.058 0.096 -0.448 -1.714 -0.430 -0.140 RESID 47 (L): 0.094 0.192 1.781 -0.727 -0.659 0.217 RESID 48 (V): -2.683 0.275 0.136 -0.998 -0.017 0.830 RESID 49 (Q): -1.110 0.886 1.088 -2.016 1.418 -0.247 RESID 50 (D): 2.865 -0.420 -0.094 1.944 0.811 0.430 RESID 51 (D): -1.381 0.048 -0.036 -0.422 -1.712 -0.195 RESID 52 (Q): 0.346 0.075 -2.330 -1.832 0.706 -0.048 RESID 53 (V): -0.397 -0.063 -0.780 0.271 1.337 0.251 RESID 54 (K): 1.927 0.127 -0.577 0.643 -0.896 0.296 RESID 55 (G): 7.185 ----- 6.238 -0.309 ----- 0.262 RESID 56 (P): ----- -0.087 -1.039 -0.492 -0.122 ----- RESID 57 (L): -1.746 -0.254 -0.889 -1.711 -1.073 -0.096 RESID 58 (R): -0.316 -0.054 0.220 -0.304 -0.192 -0.303 RESID 59 (V): 0.371 -0.458 0.505 1.698 -0.688 0.421 RESID 60 (G): 0.512 ----- -0.350 0.031 ----- 0.737 RESID 61 (A): -0.396 -0.330 -0.139 1.854 0.031 -0.352 RESID 62 (I): 0.380 0.100 0.313 0.786 1.255 -0.263 RESID 63 (V): -1.526 0.162 0.146 -0.085 0.528 0.113 RESID 64 (E): -1.520 -0.226 0.725 -0.239 -0.117 -0.616 RESID 65 (T): -1.024 0.499 -1.105 -0.388 0.085 0.632 RESID 66 (R): -0.848 0.610 0.805 -1.531 0.301 -0.287 RESID 67 (T): 3.815 0.044 2.176 1.131 -1.368 0.231 RESID 68 (S): ----- -0.218 -0.397 0.609 0.125 ----- RESID 69 (D): -1.518 0.178 0.361 -1.141 -0.825 0.102 RESID 70 (G): 2.856 ----- -0.405 0.356 ----- 0.743 RESID 71 (S): 0.998 -0.213 0.566 -1.107 -0.552 0.469 RESID 72 (F): 4.550 -0.123 1.028 1.472 -0.878 0.353 RESID 73 (Q): -1.097 0.164 0.252 -0.383 0.268 0.028 RESID 74 (E): 1.837 0.141 0.922 0.592 0.923 0.100 RESID 75 (A): 0.127 0.281 -0.832 0.759 1.258 0.035 RESID 76 (I): 0.166 -0.062 0.531 1.347 2.577 0.590 RESID 77 (I): -3.003 -0.149 -0.414 0.661 -0.684 -0.161 RESID 78 (S): 4.738 0.233 0.860 -0.139 -0.301 1.344 RESID 79 (K): 1.286 -0.126 -1.120 1.049 1.391 0.176 RESID 80 (L): -0.581 -0.000 -0.645 1.400 4.628 0.105 RESID 81 (T): 2.158 0.049 -0.618 1.705 2.136 -0.271 RESID 82 (D): -1.854 0.319 ----- 0.001 -1.874 0.687 RESID 83 (A): 6.549 0.234 1.313 -1.018 -1.595 0.425 RESID 84 (S): 4.476 0.104 1.680 2.208 0.090 0.583 RESID 85 (W): -0.027 0.290 1.556 0.538 -1.400 0.043 RESID 86 (Y): 3.954 -0.303 ----- 1.244 1.786 0.764 RESID 87 (T): 0.901 0.351 0.045 -0.066 0.049 0.331 RESID 88 (V): -0.126 -0.031 -1.974 -0.891 -0.792 0.730 RESID 89 (V): 0.536 -0.367 0.439 -1.320 2.043 -0.199 RESID 90 (F): 4.932 -0.158 -0.056 1.424 -0.447 -0.702 RESID 91 (D): -1.039 -0.078 ----- 0.125 0.002 0.042 RESID 92 (D): -0.924 -0.086 0.242 -1.023 -1.460 -0.328 RESID 93 (G): 0.318 ----- 0.517 0.048 ----- -0.062 RESID 94 (D): 3.162 -0.169 -0.074 1.681 -1.196 0.268 RESID 95 (E): -0.168 0.110 1.814 -0.843 1.113 -0.137 RESID 96 (R): -2.513 0.142 0.098 0.032 0.591 -0.216 RESID 97 (T): 5.622 0.667 -0.312 1.056 0.524 0.698 RESID 98 (L): 1.695 0.397 -0.113 0.645 2.650 0.515 RESID 99 (R): -2.361 -0.270 0.177 -0.882 -0.293 0.775 RESID 100 (R): -0.582 -0.243 -0.420 -1.879 0.375 0.990 RESID 101 (T): -8.039 0.243 2.521 -0.673 -0.093 -0.781 RESID 102 (S): 3.368 0.096 -0.933 2.129 0.989 0.140 RESID 103 (L): -0.875 -0.067 -0.933 -0.030 -1.350 0.368 RESID 104 (C): -1.066 0.631 0.515 -1.568 3.214 0.221 RESID 105 (L): 4.918 0.376 ----- -0.533 0.761 1.451 RESID 106 (K): ----- 0.483 -0.409 -0.922 1.031 ----- RESID 107 (G): 2.985 ----- 0.494 1.021 ----- 0.460 RESID 108 (E): 0.495 0.274 -0.387 -1.869 0.792 0.607 RESID 109 (R): 2.850 ----- 0.886 0.121 1.398 0.293 RESID 111 (F): ----- -0.427 0.740 1.967 2.678 ----- RESID 112 (A): 1.337 -0.212 0.893 -0.024 -1.636 0.667 RESID 113 (E): 5.408 -0.019 0.848 0.414 0.206 0.052 RESID 114 (S): ----- -0.416 -0.317 1.043 -0.829 ----- RESID 115 (E): 1.029 -0.161 0.197 0.346 0.419 -0.236 RESID 116 (T): 1.392 -0.047 1.423 -0.271 -0.179 0.651 RESID 117 (L): 1.288 -0.334 -0.131 0.367 -1.837 0.219 DATA CS_STAT_INFO N RMS: 3.091 ppm Count: 108 Average Difference: -0.531 +/- 3.060 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 119 Average Difference: -0.064 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 108 Average Difference: -0.217 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 115 Average Difference: -0.106 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 108 Average Difference: -0.173 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 108 Average Difference: -0.175 +/- 0.454 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 119.724 -0.886 RESID 2 (D): HA 4.584 4.584 4.649 -0.065 RESID 2 (D): C 175.880 175.880 175.508 0.372 RESID 2 (D): CA 54.177 54.177 53.498 0.678 RESID 2 (D): CB 41.137 41.137 40.731 0.406 RESID 2 (D): H 8.255 8.255 8.323 -0.068 RESID 3 (E): N 121.777 121.777 121.462 0.315 RESID 3 (E): HA 4.569 4.569 4.781 -0.212 RESID 3 (E): CA 54.319 54.319 53.607 0.712 RESID 3 (E): CB 29.818 29.818 29.916 -0.098 RESID 3 (E): H 8.103 8.103 8.093 0.010 RESID 4 (P): HA 4.370 4.370 4.356 0.014 RESID 4 (P): CA 63.576 63.576 65.159 -1.583 RESID 4 (P): CB 32.205 32.205 32.533 -0.328 RESID 5 (A): HA 4.038 4.038 4.468 -0.430 RESID 5 (A): C 175.544 175.544 178.571 -3.027 RESID 5 (A): CA 54.505 54.505 52.905 1.600 RESID 5 (A): CB 19.546 19.546 18.471 1.075 RESID 6 (Y): N 107.946 107.946 119.897 -11.951 RESID 6 (Y): HA 4.647 4.647 4.264 0.383 RESID 6 (Y): C 173.349 173.349 174.859 -1.510 RESID 6 (Y): CA 55.269 55.269 60.525 -5.256 RESID 6 (Y): CB 39.125 39.125 38.443 0.682 RESID 6 (Y): H 6.932 6.932 8.411 -1.479 RESID 7 (L): N 120.020 120.020 112.022 7.998 RESID 7 (L): HA 4.716 4.716 4.507 0.209 RESID 7 (L): C 176.112 176.112 175.085 1.027 RESID 7 (L): CA 52.914 52.914 55.135 -2.221 RESID 7 (L): CB 43.100 43.100 43.004 0.096 RESID 7 (L): H 8.863 8.863 7.399 1.464 RESID 8 (T): N 106.336 106.336 113.039 -6.703 RESID 8 (T): HA 4.743 4.743 4.175 0.568 RESID 8 (T): C 177.172 177.172 173.428 3.744 RESID 8 (T): CA 59.716 59.716 63.175 -3.459 RESID 8 (T): CB 71.777 71.777 69.323 2.454 RESID 8 (T): H 7.412 7.412 8.126 -0.714 RESID 9 (V): N 122.980 122.980 121.099 1.881 RESID 9 (V): HA 3.320 3.320 3.514 -0.194 RESID 9 (V): C 176.630 176.630 176.428 0.202 RESID 9 (V): CA 65.482 65.482 64.353 1.129 RESID 9 (V): CB 32.041 32.041 32.176 -0.135 RESID 9 (V): H 8.813 8.813 7.835 0.978 RESID 10 (G): N 115.127 115.127 114.629 0.498 RESID 10 (G): C 174.375 174.375 174.184 0.191 RESID 10 (G): CA 44.561 44.561 44.984 -0.423 RESID 10 (G): H 9.113 9.113 8.558 0.555 RESID 11 (T): N 117.514 117.514 115.749 1.765 RESID 11 (T): HA 5.156 5.156 4.689 0.467 RESID 11 (T): C 173.966 173.966 172.463 1.503 RESID 11 (T): CA 64.658 64.658 60.028 4.630 RESID 11 (T): CB 69.413 69.413 70.684 -1.271 RESID 11 (T): H 7.572 7.572 7.484 0.088 RESID 12 (D): N 127.321 127.321 120.008 7.313 RESID 12 (D): HA 5.136 5.136 4.979 0.157 RESID 12 (D): C 173.250 173.250 175.708 -2.458 RESID 12 (D): CA 54.939 54.939 53.116 1.823 RESID 12 (D): CB 41.760 41.760 42.731 -0.971 RESID 12 (D): H 8.610 8.610 8.354 0.256 RESID 13 (V): N 115.580 115.580 119.143 -3.563 RESID 13 (V): HA 5.002 5.002 4.720 0.282 RESID 13 (V): C 174.516 174.516 173.802 0.714 RESID 13 (V): CA 58.807 58.807 59.518 -0.711 RESID 13 (V): CB 36.367 36.367 35.763 0.604 RESID 13 (V): H 8.766 8.766 9.003 -0.237 RESID 14 (S): N 115.027 115.027 113.541 1.486 RESID 14 (S): HA 5.343 5.343 5.044 0.299 RESID 14 (S): C 173.422 173.422 173.570 -0.148 RESID 14 (S): CA 57.514 57.514 57.197 0.317 RESID 14 (S): CB 64.921 64.921 64.693 0.228 RESID 14 (S): H 8.811 8.811 8.379 0.432 RESID 15 (A): N 125.480 125.480 125.847 -0.367 RESID 15 (A): HA 5.149 5.149 5.419 -0.270 RESID 15 (A): C 175.845 175.845 176.402 -0.557 RESID 15 (A): CA 50.674 50.674 50.039 0.635 RESID 15 (A): CB 23.037 23.037 22.127 0.910 RESID 15 (A): H 9.245 9.245 9.122 0.123 RESID 16 (K): N 123.289 123.289 128.114 -4.825 RESID 16 (K): HA 4.058 4.058 4.362 -0.304 RESID 16 (K): C 175.747 175.747 175.634 0.113 RESID 16 (K): CA 56.763 56.763 56.908 -0.145 RESID 16 (K): CB 32.022 32.022 33.308 -1.286 RESID 16 (K): H 8.784 8.784 8.362 0.422 RESID 17 (Y): N 127.536 127.536 123.015 4.521 RESID 17 (Y): HA 4.459 4.459 4.762 -0.303 RESID 17 (Y): C 175.738 175.738 174.828 0.910 RESID 17 (Y): CA 57.345 57.345 57.307 0.038 RESID 17 (Y): CB 40.396 40.396 40.331 0.065 RESID 17 (Y): H 8.920 8.920 8.652 0.268 RESID 18 (R): N 125.391 125.391 125.769 -0.378 RESID 18 (R): HA 3.540 3.540 4.125 -0.585 RESID 18 (R): CA 56.973 56.973 56.700 0.272 RESID 18 (R): CB 27.470 27.470 28.550 -1.080 RESID 18 (R): H 8.862 8.862 9.358 -0.496 RESID 19 (G): N 103.803 103.803 101.902 1.901 RESID 19 (G): C 173.241 173.241 173.132 0.109 RESID 19 (G): CA 45.555 45.555 44.610 0.945 RESID 19 (G): H 8.421 8.421 8.278 0.143 RESID 20 (A): N 123.345 123.345 122.976 0.369 RESID 20 (A): HA 4.679 4.679 4.398 0.281 RESID 20 (A): C 175.925 175.925 174.907 1.018 RESID 20 (A): CA 50.596 50.596 50.544 0.052 RESID 20 (A): CB 21.842 21.842 20.902 0.940 RESID 20 (A): H 7.628 7.628 7.132 0.496 RESID 21 (F): N 120.481 120.481 119.205 1.276 RESID 21 (F): HA 4.683 4.683 5.265 -0.582 RESID 21 (F): C 176.534 176.534 175.219 1.315 RESID 21 (F): CA 59.640 59.640 54.560 5.080 RESID 21 (F): CB 39.526 39.526 38.398 1.129 RESID 21 (F): H 8.825 8.825 7.329 1.496 RESID 22 (C): N 123.407 123.407 123.437 -0.030 RESID 22 (C): HA 4.933 4.933 4.616 0.317 RESID 22 (C): C 173.442 173.442 174.598 -1.156 RESID 22 (C): CA 57.948 57.948 57.723 0.225 RESID 22 (C): CB 31.796 31.796 30.377 1.419 RESID 22 (C): H 9.190 9.190 8.863 0.327 RESID 23 (E): N 122.584 122.584 121.023 1.561 RESID 23 (E): HA 4.669 4.669 4.057 0.612 RESID 23 (E): C 175.777 175.777 175.117 0.660 RESID 23 (E): CA 57.336 57.336 58.625 -1.289 RESID 23 (E): CB 30.404 30.404 30.139 0.265 RESID 23 (E): H 8.859 8.859 8.607 0.252 RESID 24 (A): N 124.260 124.260 126.257 -1.997 RESID 24 (A): HA 4.774 4.774 5.095 -0.321 RESID 24 (A): C 175.597 175.597 174.956 0.641 RESID 24 (A): CA 50.732 50.732 51.450 -0.718 RESID 24 (A): CB 23.122 23.122 23.352 -0.230 RESID 24 (A): H 9.028 9.028 8.957 0.071 RESID 25 (K): N 117.881 117.881 123.517 -5.636 RESID 25 (K): HA 5.198 5.198 4.762 0.436 RESID 25 (K): C 177.312 177.312 176.114 1.198 RESID 25 (K): CA 54.473 54.473 53.731 0.742 RESID 25 (K): CB 36.623 36.623 34.338 2.285 RESID 25 (K): H 7.775 7.775 8.182 -0.407 RESID 26 (I): N 121.381 121.381 128.305 -6.924 RESID 26 (I): HA 3.931 3.931 4.090 -0.159 RESID 26 (I): C 175.564 175.564 175.741 -0.177 RESID 26 (I): CA 63.218 63.218 62.772 0.446 RESID 26 (I): CB 37.161 37.161 36.339 0.822 RESID 26 (I): H 8.263 8.263 8.370 -0.107 RESID 27 (K): N 133.622 133.622 128.754 4.868 RESID 27 (K): HA 4.507 4.507 4.369 0.138 RESID 27 (K): C 175.345 175.345 176.365 -1.020 RESID 27 (K): CA 57.910 57.910 56.844 1.066 RESID 27 (K): CB 35.390 35.390 33.917 1.473 RESID 27 (K): H 9.789 9.789 9.162 0.627 RESID 28 (T): N 111.411 111.411 114.674 -3.263 RESID 28 (T): HA 4.619 4.619 4.550 0.069 RESID 28 (T): C 172.160 172.160 172.513 -0.353 RESID 28 (T): CA 61.408 61.408 61.393 0.015 RESID 28 (T): CB 72.257 72.257 71.911 0.346 RESID 28 (T): H 7.752 7.752 7.887 -0.135 RESID 29 (V): N 124.542 124.542 121.035 3.507 RESID 29 (V): HA 4.519 4.519 4.581 -0.062 RESID 29 (V): C 175.001 175.001 174.667 0.334 RESID 29 (V): CA 61.426 61.426 61.919 -0.493 RESID 29 (V): CB 35.360 35.360 34.762 0.598 RESID 29 (V): H 8.951 8.951 8.581 0.370 RESID 30 (K): N 130.131 130.131 129.290 0.841 RESID 30 (K): HA 4.634 4.634 4.591 0.043 RESID 30 (K): C 175.253 175.253 175.101 0.152 RESID 30 (K): CA 54.549 54.549 54.355 0.194 RESID 30 (K): CB 32.410 32.410 33.017 -0.607 RESID 30 (K): H 8.570 8.570 8.383 0.187 RESID 31 (R): N 127.465 127.465 122.819 4.646 RESID 31 (R): HA 4.017 4.017 4.183 -0.166 RESID 31 (R): C 176.421 176.421 175.444 0.977 RESID 31 (R): CA 56.724 56.724 55.278 1.446 RESID 31 (R): CB 31.226 31.226 29.601 1.625 RESID 31 (R): H 8.595 8.595 8.487 0.108 RESID 32 (L): N 131.059 131.059 124.376 6.683 RESID 32 (L): HA 4.359 4.359 4.723 -0.364 RESID 32 (L): C 173.077 173.077 175.290 -2.213 RESID 32 (L): CA 56.637 56.637 54.611 2.026 RESID 32 (L): CB 43.333 43.333 46.772 -3.438 RESID 32 (L): H 8.616 8.616 8.993 -0.377 RESID 33 (V): N 127.121 127.121 120.617 6.504 RESID 33 (V): HA 4.791 4.791 4.707 0.084 RESID 33 (V): C 175.123 175.123 175.318 -0.195 RESID 33 (V): CA 60.656 60.656 61.245 -0.589 RESID 33 (V): CB 34.205 34.205 33.635 0.570 RESID 33 (V): H 9.038 9.038 8.512 0.526 RESID 34 (K): N 125.690 125.690 128.733 -3.043 RESID 34 (K): HA 4.660 4.660 4.584 0.076 RESID 34 (K): C 175.669 175.669 175.725 -0.056 RESID 34 (K): CA 55.187 55.187 56.073 -0.886 RESID 34 (K): CB 33.157 33.157 31.984 1.173 RESID 34 (K): H 8.960 8.960 8.846 0.114 RESID 35 (V): N 127.084 127.084 126.926 0.158 RESID 35 (V): HA 4.491 4.491 4.320 0.171 RESID 35 (V): C 174.080 174.080 175.188 -1.108 RESID 35 (V): CA 61.135 61.135 62.435 -1.300 RESID 35 (V): CB 33.020 33.020 32.764 0.256 RESID 35 (V): H 9.319 9.319 9.213 0.106 RESID 36 (K): N 129.421 129.421 128.598 0.823 RESID 36 (K): HA 5.168 5.168 4.693 0.475 RESID 36 (K): C 176.206 176.206 175.021 1.185 RESID 36 (K): CA 55.380 55.380 54.848 0.532 RESID 36 (K): CB 34.432 34.432 33.099 1.333 RESID 36 (K): H 8.975 8.975 9.284 -0.309 RESID 37 (V): N 120.090 120.090 122.898 -2.808 RESID 37 (V): HA 5.317 5.317 5.395 -0.078 RESID 37 (V): C 173.716 173.716 174.140 -0.424 RESID 37 (V): CA 58.133 58.133 58.953 -0.820 RESID 37 (V): CB 35.047 35.047 34.780 0.267 RESID 37 (V): H 9.242 9.242 9.162 0.080 RESID 38 (L): N 123.377 123.377 124.612 -1.235 RESID 38 (L): HA 4.953 4.953 5.155 -0.202 RESID 38 (L): C 177.236 177.236 175.711 1.525 RESID 38 (L): CA 53.150 53.150 53.022 0.128 RESID 38 (L): CB 43.907 43.907 43.550 0.357 RESID 38 (L): H 8.949 8.949 8.841 0.108 RESID 39 (L): N 127.652 127.652 128.888 -1.236 RESID 39 (L): HA 4.376 4.376 4.245 0.131 RESID 39 (L): C 177.898 177.898 177.777 0.121 RESID 39 (L): CA 55.332 55.332 56.002 -0.670 RESID 39 (L): CB 40.695 40.695 41.388 -0.693 RESID 39 (L): H 9.341 9.341 8.617 0.724 RESID 40 (K): N 124.530 124.530 124.920 -0.390 RESID 40 (K): HA 4.022 4.022 4.118 -0.096 RESID 40 (K): C 179.076 179.076 177.447 1.629 RESID 40 (K): CA 58.786 58.786 58.394 0.392 RESID 40 (K): CB 32.793 32.793 32.432 0.361 RESID 40 (K): H 8.173 8.173 8.814 -0.641 RESID 41 (Q): N 116.335 116.335 119.710 -3.375 RESID 41 (Q): HA 4.078 4.078 4.227 -0.149 RESID 41 (Q): C 177.007 177.007 177.166 -0.159 RESID 41 (Q): CA 58.678 58.678 58.152 0.526 RESID 41 (Q): CB 28.351 28.351 29.012 -0.661 RESID 41 (Q): H 9.138 9.138 8.095 1.043 RESID 42 (D): N 113.539 113.539 117.308 -3.769 RESID 42 (D): HA 4.683 4.683 4.713 -0.030 RESID 42 (D): C 175.950 175.950 175.931 0.019 RESID 42 (D): CA 53.303 53.303 53.976 -0.673 RESID 42 (D): CB 41.909 41.909 41.385 0.524 RESID 42 (D): H 7.208 7.208 8.366 -1.158 RESID 43 (N): N 115.502 115.502 114.913 0.589 RESID 43 (N): HA 4.483 4.483 4.480 0.003 RESID 43 (N): C 174.656 174.656 174.449 0.207 RESID 43 (N): CA 54.722 54.722 54.677 0.045 RESID 43 (N): CB 38.143 38.143 37.072 1.071 RESID 43 (N): H 8.179 8.179 8.490 -0.311 RESID 44 (T): N 109.395 109.395 109.531 -0.136 RESID 44 (T): HA 4.530 4.530 4.529 0.001 RESID 44 (T): C 173.736 173.736 173.638 0.098 RESID 44 (T): CA 61.091 61.091 60.630 0.461 RESID 44 (T): CB 71.334 71.334 71.192 0.142 RESID 44 (T): H 7.697 7.697 7.295 0.402 RESID 45 (T): N 114.476 114.476 114.171 0.305 RESID 45 (T): HA 5.573 5.573 5.118 0.455 RESID 45 (T): C 175.019 175.019 173.233 1.786 RESID 45 (T): CA 60.827 60.827 61.339 -0.512 RESID 45 (T): CB 71.075 71.075 72.239 -1.164 RESID 45 (T): H 8.395 8.395 7.961 0.434 RESID 46 (Q): N 122.621 122.621 121.684 0.937 RESID 46 (Q): HA 4.631 4.631 4.564 0.067 RESID 46 (Q): C 172.975 172.975 173.801 -0.826 RESID 46 (Q): CA 54.370 54.370 56.212 -1.842 RESID 46 (Q): CB 32.553 32.553 32.402 0.151 RESID 46 (Q): H 8.816 8.816 9.127 -0.311 RESID 47 (L): N 125.035 125.035 127.934 -2.899 RESID 47 (L): HA 5.190 5.190 5.245 -0.055 RESID 47 (L): C 176.525 176.525 175.279 1.246 RESID 47 (L): CA 53.818 53.818 53.764 0.054 RESID 47 (L): CB 43.173 43.173 42.968 0.205 RESID 47 (L): H 8.578 8.578 8.496 0.082 RESID 48 (V): N 120.214 120.214 119.434 0.780 RESID 48 (V): HA 4.839 4.839 4.680 0.159 RESID 48 (V): C 174.721 174.721 174.258 0.463 RESID 48 (V): CA 58.835 58.835 59.459 -0.624 RESID 48 (V): CB 35.456 35.456 35.260 0.196 RESID 48 (V): H 9.217 9.217 8.518 0.699 RESID 49 (Q): N 118.650 118.650 117.955 0.695 RESID 49 (Q): HA 5.185 5.185 4.398 0.787 RESID 49 (Q): C 177.905 177.905 176.591 1.314 RESID 49 (Q): CA 54.900 54.900 56.084 -1.184 RESID 49 (Q): CB 30.656 30.656 29.626 1.030 RESID 49 (Q): H 8.352 8.352 8.443 -0.091 RESID 50 (D): N 119.627 119.627 118.687 0.940 RESID 50 (D): HA 3.992 3.992 4.471 -0.479 RESID 50 (D): C 176.538 176.538 177.023 -0.485 RESID 50 (D): CA 57.977 57.977 55.901 2.076 RESID 50 (D): CB 40.901 40.901 40.571 0.330 RESID 50 (D): H 8.740 8.740 8.819 -0.079 RESID 51 (D): N 116.688 116.688 117.418 -0.730 RESID 51 (D): HA 4.560 4.560 4.519 0.041 RESID 51 (D): C 177.172 177.172 178.073 -0.901 RESID 51 (D): CA 55.237 55.237 56.439 -1.202 RESID 51 (D): CB 39.358 39.358 40.985 -1.627 RESID 51 (D): H 8.275 8.275 8.484 -0.209 RESID 52 (Q): N 117.840 117.840 117.357 0.483 RESID 52 (Q): HA 4.450 4.450 4.461 -0.011 RESID 52 (Q): C 174.622 174.622 176.722 -2.100 RESID 52 (Q): CA 55.221 55.221 56.507 -1.286 RESID 52 (Q): CB 29.899 29.899 29.920 -0.021 RESID 52 (Q): H 8.115 8.115 7.729 0.386 RESID 53 (V): N 118.882 118.882 120.389 -1.507 RESID 53 (V): HA 4.597 4.597 4.687 -0.090 RESID 53 (V): C 174.935 174.935 175.157 -0.222 RESID 53 (V): CA 61.655 61.655 61.182 0.473 RESID 53 (V): CB 33.940 33.940 33.655 0.285 RESID 53 (V): H 7.610 7.610 7.376 0.234 RESID 54 (K): N 128.246 128.246 126.872 1.374 RESID 54 (K): HA 4.731 4.731 4.615 0.116 RESID 54 (K): C 175.345 175.345 175.779 -0.434 RESID 54 (K): CA 55.359 55.359 53.480 1.879 RESID 54 (K): CB 33.828 33.828 33.601 0.227 RESID 54 (K): H 9.315 9.315 8.915 0.400 RESID 55 (G): N 116.407 116.407 111.489 4.918 RESID 55 (G): C 178.270 178.270 172.034 6.236 RESID 55 (G): CA 43.534 43.534 44.376 -0.842 RESID 55 (G): H 8.407 8.407 8.087 0.320 RESID 56 (P): HA 4.273 4.273 4.319 -0.046 RESID 56 (P): C 175.591 175.591 175.854 -0.263 RESID 56 (P): CA 62.441 62.441 63.000 -0.559 RESID 56 (P): CB 32.222 32.222 32.519 -0.297 RESID 57 (L): N 119.970 119.970 123.415 -3.445 RESID 57 (L): HA 4.270 4.270 4.489 -0.219 RESID 57 (L): C 175.091 175.091 175.678 -0.587 RESID 57 (L): CA 52.372 52.372 54.210 -1.838 RESID 57 (L): CB 39.873 39.873 41.153 -1.280 RESID 57 (L): H 8.168 8.168 8.341 -0.173 RESID 58 (R): N 123.115 123.115 122.630 0.485 RESID 58 (R): HA 4.490 4.490 4.559 -0.069 RESID 58 (R): C 174.954 174.954 174.854 0.100 RESID 58 (R): CA 54.351 54.351 54.623 -0.272 RESID 58 (R): CB 33.535 33.535 34.341 -0.806 RESID 58 (R): H 7.273 7.273 7.731 -0.458 RESID 59 (V): N 125.715 125.715 124.076 1.639 RESID 59 (V): HA 3.262 3.262 3.761 -0.499 RESID 59 (V): C 177.394 177.394 176.434 0.960 RESID 59 (V): CA 66.212 66.212 64.885 1.327 RESID 59 (V): CB 30.977 30.977 31.663 -0.686 RESID 59 (V): H 9.002 9.002 8.592 0.410 RESID 60 (G): N 116.635 116.635 115.905 0.730 RESID 60 (G): C 173.529 173.529 173.979 -0.450 RESID 60 (G): CA 44.744 44.744 44.679 0.065 RESID 60 (G): H 9.127 9.127 8.785 0.342 RESID 61 (A): N 122.930 122.930 123.235 -0.305 RESID 61 (A): HA 4.298 4.298 4.584 -0.286 RESID 61 (A): C 176.220 176.220 176.367 -0.147 RESID 61 (A): CA 52.556 52.556 50.873 1.683 RESID 61 (A): CB 20.509 20.509 20.397 0.112 RESID 61 (A): H 7.979 7.979 8.237 -0.258 RESID 62 (I): N 120.945 120.945 120.404 0.541 RESID 62 (I): HA 4.779 4.779 4.805 -0.026 RESID 62 (I): C 176.655 176.655 176.143 0.512 RESID 62 (I): CA 60.922 60.922 59.819 1.103 RESID 62 (I): CB 37.380 37.380 36.628 0.752 RESID 62 (I): H 8.031 8.031 8.222 -0.191 RESID 63 (V): N 121.115 121.115 122.662 -1.547 RESID 63 (V): HA 4.956 4.956 4.860 0.096 RESID 63 (V): C 174.534 174.534 174.095 0.439 RESID 63 (V): CA 58.974 58.974 58.728 0.246 RESID 63 (V): CB 35.771 35.771 34.754 1.017 RESID 63 (V): H 9.167 9.167 9.106 0.061 RESID 64 (E): N 117.558 117.558 118.978 -1.420 RESID 64 (E): HA 5.289 5.289 5.328 -0.039 RESID 64 (E): C 176.187 176.187 175.575 0.612 RESID 64 (E): CA 54.543 54.543 55.030 -0.487 RESID 64 (E): CB 33.620 33.620 32.616 1.004 RESID 64 (E): H 8.377 8.377 8.781 -0.404 RESID 65 (T): N 115.975 115.975 119.189 -3.214 RESID 65 (T): HA 5.450 5.450 4.854 0.596 RESID 65 (T): C 173.105 173.105 174.681 -1.576 RESID 65 (T): CA 59.430 59.430 60.313 -0.883 RESID 65 (T): CB 71.112 71.112 71.185 -0.073 RESID 65 (T): H 9.359 9.359 8.909 0.450 RESID 66 (R): N 127.021 127.021 127.489 -0.468 RESID 66 (R): HA 4.152 4.152 4.146 0.006 RESID 66 (R): C 177.079 177.079 176.700 0.379 RESID 66 (R): CA 56.124 56.124 57.502 -1.378 RESID 66 (R): CB 30.922 30.922 30.936 -0.014 RESID 66 (R): H 8.548 8.548 8.433 0.115 RESID 67 (T): N 117.840 117.840 115.779 2.061 RESID 67 (T): HA 4.632 4.632 4.639 -0.007 RESID 67 (T): C 177.214 177.214 174.928 2.286 RESID 67 (T): CA 60.808 60.808 60.351 0.457 RESID 67 (T): CB 70.595 70.595 71.432 -0.837 RESID 67 (T): H 8.534 8.534 8.558 -0.024 RESID 68 (S): HA 3.956 3.956 4.200 -0.244 RESID 68 (S): C 175.134 175.134 175.291 -0.157 RESID 68 (S): CA 61.543 61.543 61.008 0.535 RESID 68 (S): CB 62.934 62.934 63.108 -0.174 RESID 69 (D): N 118.728 118.728 118.174 0.554 RESID 69 (D): HA 4.650 4.650 4.591 0.059 RESID 69 (D): C 177.078 177.078 176.465 0.613 RESID 69 (D): CA 53.419 53.419 54.189 -0.770 RESID 69 (D): CB 40.220 40.220 41.319 -1.099 RESID 69 (D): H 7.901 7.901 8.099 -0.198 RESID 70 (G): N 108.573 108.573 106.608 1.965 RESID 70 (G): C 174.047 174.047 174.844 -0.797 RESID 70 (G): CA 45.067 45.067 44.665 0.402 RESID 70 (G): H 8.142 8.142 7.414 0.728 RESID 71 (S): N 117.024 117.024 116.409 0.615 RESID 71 (S): HA 4.469 4.469 4.496 -0.027 RESID 71 (S): C 173.326 173.326 174.032 -0.706 RESID 71 (S): CA 57.966 57.966 57.709 0.257 RESID 71 (S): CB 64.150 64.150 64.303 -0.153 RESID 71 (S): H 7.995 7.995 7.714 0.281 RESID 72 (F): N 120.403 120.403 120.130 0.273 RESID 72 (F): HA 5.276 5.276 4.807 0.469 RESID 72 (F): C 176.392 176.392 176.098 0.294 RESID 72 (F): CA 57.829 57.829 57.752 0.077 RESID 72 (F): CB 41.489 41.489 40.355 1.134 RESID 72 (F): H 8.827 8.827 8.439 0.388 RESID 73 (Q): N 119.800 119.800 121.206 -1.406 RESID 73 (Q): HA 4.887 4.887 4.668 0.219 RESID 73 (Q): C 174.916 174.916 174.070 0.846 RESID 73 (Q): CA 53.657 53.657 54.492 -0.834 RESID 73 (Q): CB 32.657 32.657 33.173 -0.516 RESID 73 (Q): H 9.081 9.081 8.568 0.513 RESID 74 (E): N 122.621 122.621 125.106 -2.485 RESID 74 (E): HA 4.773 4.773 4.671 0.102 RESID 74 (E): C 176.401 176.401 175.519 0.882 RESID 74 (E): CA 57.412 57.412 57.657 -0.245 RESID 74 (E): CB 31.253 31.253 30.749 0.504 RESID 74 (E): H 8.825 8.825 8.783 0.042 RESID 75 (A): N 127.763 127.763 125.963 1.800 RESID 75 (A): HA 5.175 5.175 4.674 0.501 RESID 75 (A): C 174.160 174.160 174.823 -0.663 RESID 75 (A): CA 50.978 50.978 51.444 -0.466 RESID 75 (A): CB 24.503 24.503 22.724 1.779 RESID 75 (A): H 9.324 9.324 9.074 0.250 RESID 76 (I): N 118.335 118.335 118.355 -0.020 RESID 76 (I): HA 5.222 5.222 5.389 -0.167 RESID 76 (I): C 177.150 177.150 176.202 0.948 RESID 76 (I): CA 59.117 59.117 57.442 1.675 RESID 76 (I): CB 41.890 41.890 39.984 1.906 RESID 76 (I): H 8.649 8.649 7.976 0.673 RESID 77 (I): N 124.619 124.619 125.184 -0.565 RESID 77 (I): HA 4.098 4.098 4.319 -0.221 RESID 77 (I): C 176.739 176.739 176.586 0.153 RESID 77 (I): CA 63.987 63.987 62.287 1.700 RESID 77 (I): CB 37.024 37.024 38.197 -1.173 RESID 77 (I): H 8.349 8.349 8.509 -0.160 RESID 78 (S): N 126.780 126.780 124.010 2.770 RESID 78 (S): HA 4.699 4.699 4.614 0.085 RESID 78 (S): C 174.118 174.118 173.795 0.323 RESID 78 (S): CA 58.907 58.907 58.435 0.472 RESID 78 (S): CB 64.727 64.727 64.361 0.366 RESID 78 (S): H 9.710 9.710 9.282 0.428 RESID 79 (K): N 121.177 121.177 121.077 0.100 RESID 79 (K): HA 4.382 4.382 4.447 -0.065 RESID 79 (K): C 173.010 173.010 173.907 -0.897 RESID 79 (K): CA 56.673 56.673 56.871 -0.198 RESID 79 (K): CB 36.865 36.865 36.032 0.833 RESID 79 (K): H 7.868 7.868 7.473 0.395 RESID 80 (L): N 125.102 125.102 126.267 -1.165 RESID 80 (L): HA 5.026 5.026 5.076 -0.050 RESID 80 (L): C 175.819 175.819 176.756 -0.937 RESID 80 (L): CA 54.106 54.106 53.826 0.280 RESID 80 (L): CB 45.553 45.553 43.697 1.857 RESID 80 (L): H 8.692 8.692 8.582 0.110 RESID 81 (T): N 118.106 118.106 115.722 2.384 RESID 81 (T): HA 4.546 4.546 4.688 -0.142 RESID 81 (T): C 173.018 173.018 173.411 -0.393 RESID 81 (T): CA 61.754 61.754 60.080 1.674 RESID 81 (T): CB 71.851 71.851 71.171 0.680 RESID 81 (T): H 8.750 8.750 8.963 -0.213 RESID 82 (D): N 126.599 126.599 120.058 6.541 RESID 82 (D): HA 4.840 4.840 4.901 -0.061 RESID 82 (D): CA 54.829 54.829 52.971 1.857 RESID 82 (D): CB 39.634 39.634 42.264 -2.630 RESID 82 (D): H 9.339 9.339 8.479 0.860 RESID 83 (A): N 136.152 136.152 124.890 11.262 RESID 83 (A): HA 4.680 4.680 4.605 0.075 RESID 83 (A): C 176.560 176.560 177.877 -1.317 RESID 83 (A): CA 50.776 50.776 51.616 -0.840 RESID 83 (A): CB 18.906 18.906 21.048 -2.142 RESID 83 (A): H 9.113 9.113 8.216 0.897 RESID 84 (S): N 116.369 116.369 116.256 0.113 RESID 84 (S): HA 4.475 4.475 4.506 -0.031 RESID 84 (S): C 173.808 173.808 173.533 0.275 RESID 84 (S): CA 59.766 59.766 59.779 -0.013 RESID 84 (S): CB 63.351 63.351 63.843 -0.491 RESID 84 (S): H 8.317 8.317 7.503 0.814 RESID 85 (W): N 119.723 119.723 118.432 1.291 RESID 85 (W): HA 4.799 4.799 4.600 0.199 RESID 85 (W): C 175.608 175.608 174.365 1.243 RESID 85 (W): CA 56.558 56.558 56.708 -0.150 RESID 85 (W): CB 31.865 31.865 32.782 -0.917 RESID 85 (W): H 8.077 8.077 7.859 0.218 RESID 86 (Y): N 124.309 124.309 119.818 4.491 RESID 86 (Y): HA 4.992 4.992 5.537 -0.545 RESID 86 (Y): CA 57.639 57.639 55.196 2.443 RESID 86 (Y): CB 40.742 40.742 39.832 0.910 RESID 86 (Y): H 9.610 9.610 7.984 1.626 RESID 87 (T): N 122.657 122.657 119.076 3.581 RESID 87 (T): HA 5.310 5.310 5.240 0.070 RESID 87 (T): C 174.290 174.290 174.367 -0.077 RESID 87 (T): CA 62.660 62.660 61.790 0.870 RESID 87 (T): CB 68.822 68.822 69.804 -0.982 RESID 87 (T): H 9.325 9.325 8.838 0.487 RESID 88 (V): N 123.613 123.613 122.887 0.726 RESID 88 (V): HA 5.083 5.083 5.194 -0.111 RESID 88 (V): C 172.726 172.726 174.248 -1.522 RESID 88 (V): CA 58.071 58.071 58.830 -0.758 RESID 88 (V): CB 33.404 33.404 34.522 -1.118 RESID 88 (V): H 9.442 9.442 9.204 0.238 RESID 89 (V): N 119.286 119.286 118.917 0.369 RESID 89 (V): HA 4.918 4.918 5.029 -0.111 RESID 89 (V): C 176.176 176.176 176.171 0.005 RESID 89 (V): CA 59.360 59.360 59.655 -0.295 RESID 89 (V): CB 34.782 34.782 33.956 0.826 RESID 89 (V): H 8.435 8.435 7.763 0.672 RESID 90 (F): N 127.934 127.934 128.344 -0.410 RESID 90 (F): HA 4.747 4.747 4.823 -0.076 RESID 90 (F): C 177.731 177.731 177.185 0.546 RESID 90 (F): CA 58.065 58.065 58.053 0.012 RESID 90 (F): CB 40.317 40.317 39.288 1.029 RESID 90 (F): H 8.735 8.735 9.455 -0.720 RESID 91 (D): N 121.603 121.603 118.818 2.785 RESID 91 (D): HA 4.357 4.357 4.484 -0.127 RESID 91 (D): CA 57.471 57.471 56.693 0.778 RESID 91 (D): CB 40.659 40.659 41.154 -0.495 RESID 91 (D): H 9.276 9.276 8.943 0.333 RESID 92 (D): N 116.273 116.273 117.871 -1.598 RESID 92 (D): HA 4.574 4.574 4.772 -0.198 RESID 92 (D): C 177.618 177.618 176.747 0.871 RESID 92 (D): CA 53.476 53.476 54.148 -0.671 RESID 92 (D): CB 40.128 40.128 41.123 -0.995 RESID 92 (D): H 8.018 8.018 8.194 -0.176 RESID 93 (G): N 109.042 109.042 106.554 2.488 RESID 93 (G): C 174.406 174.406 173.408 0.998 RESID 93 (G): CA 45.053 45.053 44.762 0.291 RESID 93 (G): H 8.347 8.347 7.516 0.831 RESID 94 (D): N 123.182 123.182 120.495 2.687 RESID 94 (D): HA 4.702 4.702 4.730 -0.028 RESID 94 (D): C 174.620 174.620 174.826 -0.206 RESID 94 (D): CA 54.745 54.745 53.404 1.341 RESID 94 (D): CB 41.303 41.303 41.652 -0.349 RESID 94 (D): H 8.274 8.274 8.078 0.196 RESID 95 (E): N 118.149 118.149 120.527 -2.378 RESID 95 (E): HA 5.786 5.786 5.307 0.479 RESID 95 (E): C 177.640 177.640 175.648 1.992 RESID 95 (E): CA 54.231 54.231 54.374 -0.143 RESID 95 (E): CB 33.865 33.865 31.908 1.957 RESID 95 (E): H 8.387 8.387 8.444 -0.057 RESID 96 (R): N 119.834 119.834 122.609 -2.775 RESID 96 (R): HA 4.865 4.865 4.574 0.291 RESID 96 (R): C 174.721 174.721 174.523 0.198 RESID 96 (R): CA 54.026 54.026 55.017 -0.991 RESID 96 (R): CB 35.178 35.178 34.199 0.979 RESID 96 (R): H 8.519 8.519 8.395 0.124 RESID 97 (T): N 120.385 120.385 118.853 1.532 RESID 97 (T): HA 5.441 5.441 5.451 -0.010 RESID 97 (T): C 174.023 174.023 174.591 -0.568 RESID 97 (T): CA 62.804 62.804 61.456 1.348 RESID 97 (T): CB 69.487 69.487 69.661 -0.174 RESID 97 (T): H 9.008 9.008 8.269 0.739 RESID 98 (L): N 128.226 128.226 121.124 7.102 RESID 98 (L): HA 5.190 5.190 5.170 0.020 RESID 98 (L): C 175.844 175.844 174.866 0.978 RESID 98 (L): CA 53.907 53.907 54.133 -0.226 RESID 98 (L): CB 47.907 47.907 44.954 2.953 RESID 98 (L): H 9.703 9.703 9.077 0.626 RESID 99 (R): N 118.418 118.418 119.707 -1.289 RESID 99 (R): HA 4.618 4.618 3.746 0.872 RESID 99 (R): C 178.108 178.108 177.246 0.862 RESID 99 (R): CA 53.416 53.416 54.402 -0.986 RESID 99 (R): CB 31.262 31.262 31.140 0.121 RESID 99 (R): H 8.681 8.681 8.617 0.064 RESID 100 (R): N 120.566 120.566 119.473 1.093 RESID 100 (R): HA 3.835 3.835 4.044 -0.209 RESID 100 (R): C 177.729 177.729 178.319 -0.590 RESID 100 (R): CA 57.899 57.899 59.722 -1.823 RESID 100 (R): CB 30.214 30.214 29.050 1.164 RESID 100 (R): H 9.952 9.952 8.821 1.131 RESID 101 (T): N 102.896 102.896 111.986 -9.090 RESID 101 (T): HA 4.283 4.283 3.926 0.357 RESID 101 (T): C 176.169 176.169 175.578 0.591 RESID 101 (T): CA 62.961 62.961 65.129 -2.168 RESID 101 (T): CB 68.563 68.563 68.364 0.199 RESID 101 (T): H 7.420 7.420 8.198 -0.778 RESID 102 (S): N 116.855 116.855 116.778 0.077 RESID 102 (S): HA 4.762 4.762 4.876 -0.114 RESID 102 (S): C 171.856 171.856 173.012 -1.156 RESID 102 (S): CA 59.275 59.275 58.182 1.093 RESID 102 (S): CB 64.945 64.945 63.281 1.665 RESID 102 (S): H 7.882 7.882 7.966 -0.084 RESID 103 (L): N 119.286 119.286 119.903 -0.617 RESID 103 (L): HA 5.201 5.201 5.465 -0.264 RESID 103 (L): C 175.980 175.980 175.489 0.491 RESID 103 (L): CA 53.449 53.449 54.195 -0.746 RESID 103 (L): CB 44.727 44.727 47.007 -2.280 RESID 103 (L): H 7.947 7.947 7.759 0.188 RESID 104 (C): N 118.960 118.960 118.611 0.349 RESID 104 (C): HA 4.819 4.819 4.610 0.209 RESID 104 (C): C 174.284 174.284 173.983 0.301 RESID 104 (C): CA 57.106 57.106 58.933 -1.827 RESID 104 (C): CB 29.803 29.803 27.739 2.064 RESID 104 (C): H 8.863 8.863 8.992 -0.129 RESID 105 (L): N 125.715 125.715 124.247 1.468 RESID 105 (L): HA 4.404 4.404 4.174 0.230 RESID 105 (L): CA 55.000 55.000 55.466 -0.466 RESID 105 (L): CB 41.900 41.900 40.000 1.900 RESID 105 (L): H 8.968 8.968 8.126 0.842 RESID 106 (K): HA 4.301 4.301 3.980 0.321 RESID 106 (K): C 177.339 177.339 175.608 1.731 RESID 106 (K): CA 57.712 57.712 57.454 0.258 RESID 106 (K): CB 32.441 32.441 30.541 1.900 RESID 107 (G): N 111.957 111.957 106.021 5.936 RESID 107 (G): C 174.140 174.140 173.261 0.879 RESID 107 (G): CA 45.157 45.157 45.171 -0.014 RESID 107 (G): H 8.643 8.643 7.692 0.951 RESID 108 (E): N 120.090 120.090 121.983 -1.893 RESID 108 (E): HA 4.318 4.318 3.936 0.382 RESID 108 (E): C 176.354 176.354 176.397 -0.043 RESID 108 (E): CA 56.101 56.101 56.722 -0.621 RESID 108 (E): CB 30.579 30.579 28.763 1.816 RESID 108 (E): H 8.158 8.158 8.414 -0.256 RESID 109 (R): N 122.003 122.003 124.072 -2.069 RESID 109 (R): C 175.731 175.731 176.623 -0.892 RESID 109 (R): CA 55.916 55.916 58.420 -2.505 RESID 109 (R): CB 30.635 30.635 30.813 -0.178 RESID 109 (R): H 8.510 8.510 8.274 0.236 RESID 111 (F): HA 4.571 4.571 4.499 0.072 RESID 111 (F): C 175.276 175.276 176.395 -1.119 RESID 111 (F): CA 57.593 57.593 57.998 -0.405 RESID 111 (F): CB 39.744 39.744 37.638 2.106 RESID 112 (A): N 125.996 125.996 127.354 -1.358 RESID 112 (A): HA 4.303 4.303 3.863 0.440 RESID 112 (A): C 177.575 177.575 176.885 0.690 RESID 112 (A): CA 52.392 52.392 54.469 -2.077 RESID 112 (A): CB 19.520 19.520 17.698 1.822 RESID 112 (A): H 8.391 8.391 8.829 -0.438 RESID 113 (E): N 120.399 120.399 117.300 3.099 RESID 113 (E): HA 4.266 4.266 4.451 -0.185 RESID 113 (E): C 176.686 176.686 175.596 1.090 RESID 113 (E): CA 56.857 56.857 55.916 0.941 RESID 113 (E): CB 30.130 30.130 31.545 -1.415 RESID 113 (E): H 8.468 8.468 8.556 -0.088 RESID 114 (S): HA 4.353 4.353 4.155 0.198 RESID 114 (S): C 174.525 174.525 173.446 1.079 RESID 114 (S): CA 58.492 58.492 59.294 -0.802 RESID 114 (S): CB 63.942 63.942 62.396 1.546 RESID 115 (E): N 122.896 122.896 118.994 3.902 RESID 115 (E): HA 4.373 4.373 4.638 -0.265 RESID 115 (E): C 176.533 176.533 175.941 0.592 RESID 115 (E): CA 56.720 56.720 56.057 0.663 RESID 115 (E): CB 30.489 30.489 31.615 -1.126 RESID 115 (E): H 8.501 8.501 8.109 0.392 RESID 116 (T): N 115.874 115.874 115.551 0.323 RESID 116 (T): HA 4.345 4.345 4.538 -0.193 RESID 116 (T): C 174.303 174.303 173.744 0.559 RESID 116 (T): CA 61.908 61.908 61.794 0.114 RESID 116 (T): CB 69.782 69.782 69.263 0.519 RESID 116 (T): H 8.304 8.304 8.459 -0.155 RESID 117 (L): N 125.712 125.712 126.231 -0.519 RESID 117 (L): HA 4.360 4.360 4.002 0.358 RESID 117 (L): C 176.245 176.245 176.866 -0.621 RESID 117 (L): CA 54.957 54.957 55.233 -0.276 RESID 117 (L): CB 42.448 42.448 42.451 -0.003 RESID 117 (L): H 8.453 8.453 8.495 -0.042 N HA C CA CB H RESID 3 (E): 0.315 -0.212 ----- 0.712 -0.098 0.010 RESID 4 (P): ----- 0.014 ----- -1.583 -0.328 ----- RESID 5 (A): ----- -0.430 -3.027 1.600 1.075 ----- RESID 6 (Y): -11.951 0.383 -1.510 -5.256 0.682 -1.479 RESID 7 (L): 7.998 0.209 1.027 -2.221 0.096 1.464 RESID 8 (T): -6.703 0.568 3.744 -3.459 2.454 -0.714 RESID 9 (V): 1.881 -0.194 0.202 1.129 -0.135 0.978 RESID 10 (G): 0.498 ----- 0.191 -0.423 ----- 0.555 RESID 11 (T): 1.765 0.467 1.503 4.630 -1.271 0.088 RESID 12 (D): 7.313 0.157 -2.458 1.823 -0.971 0.256 RESID 13 (V): -3.563 0.282 0.714 -0.711 0.604 -0.237 RESID 14 (S): 1.486 0.299 -0.148 0.317 0.228 0.432 RESID 15 (A): -0.367 -0.270 -0.557 0.635 0.910 0.123 RESID 16 (K): -4.825 -0.304 0.113 -0.145 -1.286 0.422 RESID 17 (Y): 4.521 -0.303 0.910 0.038 0.065 0.268 RESID 18 (R): -0.378 -0.585 ----- 0.272 -1.080 -0.496 RESID 19 (G): 1.901 ----- 0.109 0.945 ----- 0.143 RESID 20 (A): 0.369 0.281 1.018 0.052 0.940 0.496 RESID 21 (F): 1.276 -0.582 1.315 5.080 1.129 1.496 RESID 22 (C): -0.030 0.317 -1.156 0.225 1.419 0.327 RESID 23 (E): 1.561 0.612 0.660 -1.289 0.265 0.252 RESID 24 (A): -1.997 -0.321 0.641 -0.718 -0.230 0.071 RESID 25 (K): -5.636 0.436 1.198 0.742 2.285 -0.407 RESID 26 (I): -6.924 -0.159 -0.177 0.446 0.822 -0.107 RESID 27 (K): 4.868 0.138 -1.020 1.066 1.473 0.627 RESID 28 (T): -3.263 0.069 -0.353 0.015 0.346 -0.135 RESID 29 (V): 3.507 -0.062 0.334 -0.493 0.598 0.370 RESID 30 (K): 0.841 0.043 0.152 0.194 -0.607 0.187 RESID 31 (R): 4.646 -0.166 0.977 1.446 1.625 0.108 RESID 32 (L): 6.683 -0.364 -2.213 2.026 -3.438 -0.377 RESID 33 (V): 6.504 0.084 -0.195 -0.589 0.570 0.526 RESID 34 (K): -3.043 0.076 -0.056 -0.886 1.173 0.114 RESID 35 (V): 0.158 0.171 -1.108 -1.300 0.256 0.106 RESID 36 (K): 0.823 0.475 1.185 0.532 1.333 -0.309 RESID 37 (V): -2.808 -0.078 -0.424 -0.820 0.267 0.080 RESID 38 (L): -1.235 -0.202 1.525 0.128 0.357 0.108 RESID 39 (L): -1.236 0.131 0.121 -0.670 -0.693 0.724 RESID 40 (K): -0.390 -0.096 1.629 0.392 0.361 -0.641 RESID 41 (Q): -3.375 -0.149 -0.159 0.526 -0.661 1.043 RESID 42 (D): -3.769 -0.030 0.019 -0.673 0.524 -1.158 RESID 43 (N): 0.589 0.003 0.207 0.045 1.071 -0.311 RESID 44 (T): -0.136 0.001 0.098 0.461 0.142 0.402 RESID 45 (T): 0.305 0.455 1.786 -0.512 -1.164 0.434 RESID 46 (Q): 0.937 0.067 -0.826 -1.842 0.151 -0.311 RESID 47 (L): -2.899 -0.055 1.246 0.054 0.205 0.082 RESID 48 (V): 0.780 0.159 0.463 -0.624 0.196 0.699 RESID 49 (Q): 0.695 0.787 1.314 -1.184 1.030 -0.091 RESID 50 (D): 0.940 -0.479 -0.485 2.076 0.330 -0.079 RESID 51 (D): -0.730 0.041 -0.901 -1.202 -1.627 -0.209 RESID 52 (Q): 0.483 -0.011 -2.100 -1.286 -0.021 0.386 RESID 53 (V): -1.507 -0.090 -0.222 0.473 0.285 0.234 RESID 54 (K): 1.374 0.116 -0.434 1.879 0.227 0.400 RESID 55 (G): 4.918 ----- 6.236 -0.842 ----- 0.320 RESID 56 (P): ----- -0.046 -0.263 -0.559 -0.297 ----- RESID 57 (L): -3.445 -0.219 -0.587 -1.838 -1.280 -0.173 RESID 58 (R): 0.485 -0.069 0.100 -0.272 -0.806 -0.458 RESID 59 (V): 1.639 -0.499 0.960 1.327 -0.686 0.410 RESID 60 (G): 0.730 ----- -0.450 0.065 ----- 0.342 RESID 61 (A): -0.305 -0.286 -0.147 1.683 0.112 -0.258 RESID 62 (I): 0.541 -0.026 0.512 1.103 0.752 -0.191 RESID 63 (V): -1.547 0.096 0.439 0.246 1.017 0.061 RESID 64 (E): -1.420 -0.039 0.612 -0.487 1.004 -0.404 RESID 65 (T): -3.214 0.596 -1.576 -0.883 -0.073 0.450 RESID 66 (R): -0.468 0.006 0.379 -1.378 -0.014 0.115 RESID 67 (T): 2.061 -0.007 2.286 0.457 -0.837 -0.024 RESID 68 (S): ----- -0.244 -0.157 0.535 -0.174 ----- RESID 69 (D): 0.554 0.059 0.613 -0.770 -1.099 -0.198 RESID 70 (G): 1.965 ----- -0.797 0.402 ----- 0.728 RESID 71 (S): 0.615 -0.027 -0.706 0.257 -0.153 0.281 RESID 72 (F): 0.273 0.469 0.294 0.077 1.134 0.388 RESID 73 (Q): -1.406 0.219 0.846 -0.834 -0.516 0.513 RESID 74 (E): -2.485 0.102 0.882 -0.245 0.504 0.042 RESID 75 (A): 1.800 0.501 -0.663 -0.466 1.779 0.250 RESID 76 (I): -0.020 -0.167 0.948 1.675 1.906 0.673 RESID 77 (I): -0.565 -0.221 0.153 1.700 -1.173 -0.160 RESID 78 (S): 2.770 0.085 0.323 0.472 0.366 0.428 RESID 79 (K): 0.100 -0.065 -0.897 -0.198 0.833 0.395 RESID 80 (L): -1.165 -0.050 -0.937 0.280 1.857 0.110 RESID 81 (T): 2.384 -0.142 -0.393 1.674 0.680 -0.213 RESID 82 (D): 6.541 -0.061 ----- 1.857 -2.630 0.860 RESID 83 (A): 11.262 0.075 -1.317 -0.840 -2.142 0.897 RESID 84 (S): 0.113 -0.031 0.275 -0.013 -0.491 0.814 RESID 85 (W): 1.291 0.199 1.243 -0.150 -0.917 0.218 RESID 86 (Y): 4.491 -0.545 ----- 2.443 0.910 1.626 RESID 87 (T): 3.581 0.070 -0.077 0.870 -0.982 0.487 RESID 88 (V): 0.726 -0.111 -1.522 -0.758 -1.118 0.238 RESID 89 (V): 0.369 -0.111 0.005 -0.295 0.826 0.672 RESID 90 (F): -0.410 -0.076 0.546 0.012 1.029 -0.720 RESID 91 (D): 2.785 -0.127 ----- 0.778 -0.495 0.333 RESID 92 (D): -1.598 -0.198 0.871 -0.671 -0.995 -0.176 RESID 93 (G): 2.488 ----- 0.998 0.291 ----- 0.831 RESID 94 (D): 2.687 -0.028 -0.206 1.341 -0.349 0.196 RESID 95 (E): -2.378 0.479 1.992 -0.143 1.957 -0.057 RESID 96 (R): -2.775 0.291 0.198 -0.991 0.979 0.124 RESID 97 (T): 1.532 -0.010 -0.568 1.348 -0.174 0.739 RESID 98 (L): 7.102 0.020 0.978 -0.226 2.953 0.626 RESID 99 (R): -1.289 0.872 0.862 -0.986 0.121 0.064 RESID 100 (R): 1.093 -0.209 -0.590 -1.823 1.164 1.131 RESID 101 (T): -9.090 0.357 0.591 -2.168 0.199 -0.778 RESID 102 (S): 0.077 -0.114 -1.156 1.093 1.665 -0.084 RESID 103 (L): -0.617 -0.264 0.491 -0.746 -2.280 0.188 RESID 104 (C): 0.349 0.209 0.301 -1.827 2.064 -0.129 RESID 105 (L): 1.468 0.230 ----- -0.466 1.900 0.842 RESID 106 (K): ----- 0.321 1.731 0.258 1.900 ----- RESID 107 (G): 5.936 ----- 0.879 -0.014 ----- 0.951 RESID 108 (E): -1.893 0.382 -0.043 -0.621 1.816 -0.256 RESID 109 (R): -2.069 ----- -0.892 -2.505 -0.178 0.236 RESID 111 (F): ----- 0.072 -1.119 -0.405 2.106 ----- RESID 112 (A): -1.358 0.440 0.690 -2.077 1.822 -0.438 RESID 113 (E): 3.099 -0.185 1.090 0.941 -1.415 -0.088 RESID 114 (S): ----- 0.198 1.079 -0.802 1.546 ----- RESID 115 (E): 3.902 -0.265 0.592 0.663 -1.126 0.392 RESID 116 (T): 0.323 -0.193 0.559 0.114 0.519 -0.155 RESID 117 (L): -0.519 0.358 -0.621 -0.276 -0.003 -0.042 DATA CS_STAT_INFO N RMS: 3.369 ppm Count: 108 Average Difference: -0.365 +/- 3.365 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 119 Average Difference: -0.064 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 108 Average Difference: -0.195 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.340 ppm Count: 115 Average Difference: 0.007 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 108 Average Difference: -0.253 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 108 Average Difference: -0.184 +/- 0.505 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 119.947 -1.109 RESID 2 (D): HA 4.584 4.584 4.672 -0.088 RESID 2 (D): C 175.880 175.880 175.091 0.789 RESID 2 (D): CA 54.177 54.177 54.039 0.138 RESID 2 (D): CB 41.137 41.137 42.240 -1.103 RESID 2 (D): H 8.255 8.255 8.433 -0.178 RESID 3 (E): N 121.777 121.777 120.408 1.369 RESID 3 (E): HA 4.569 4.569 4.685 -0.116 RESID 3 (E): CA 54.319 54.319 54.003 0.316 RESID 3 (E): CB 29.818 29.818 29.985 -0.167 RESID 3 (E): H 8.103 8.103 8.298 -0.195 RESID 4 (P): HA 4.370 4.370 4.209 0.161 RESID 4 (P): CA 63.576 63.576 65.227 -1.651 RESID 4 (P): CB 32.205 32.205 32.226 -0.021 RESID 5 (A): HA 4.038 4.038 4.345 -0.307 RESID 5 (A): C 175.544 175.544 176.584 -1.040 RESID 5 (A): CA 54.505 54.505 51.660 2.845 RESID 5 (A): CB 19.546 19.546 19.902 -0.356 RESID 6 (Y): N 107.946 107.946 119.032 -11.086 RESID 6 (Y): HA 4.647 4.647 4.340 0.307 RESID 6 (Y): C 173.349 173.349 174.126 -0.777 RESID 6 (Y): CA 55.269 55.269 58.703 -3.434 RESID 6 (Y): CB 39.125 39.125 36.640 2.485 RESID 6 (Y): H 6.932 6.932 8.091 -1.159 RESID 7 (L): N 120.020 120.020 126.252 -6.232 RESID 7 (L): HA 4.716 4.716 4.402 0.314 RESID 7 (L): C 176.112 176.112 174.448 1.664 RESID 7 (L): CA 52.914 52.914 54.004 -1.090 RESID 7 (L): CB 43.100 43.100 45.087 -1.987 RESID 7 (L): H 8.863 8.863 8.390 0.473 RESID 8 (T): N 106.336 106.336 110.891 -4.555 RESID 8 (T): HA 4.743 4.743 4.586 0.157 RESID 8 (T): C 177.172 177.172 173.283 3.889 RESID 8 (T): CA 59.716 59.716 60.244 -0.528 RESID 8 (T): CB 71.777 71.777 70.840 0.937 RESID 8 (T): H 7.412 7.412 8.147 -0.735 RESID 9 (V): N 122.980 122.980 116.463 6.517 RESID 9 (V): HA 3.320 3.320 3.928 -0.608 RESID 9 (V): C 176.630 176.630 176.341 0.289 RESID 9 (V): CA 65.482 65.482 61.765 3.717 RESID 9 (V): CB 32.041 32.041 31.541 0.500 RESID 9 (V): H 8.813 8.813 8.165 0.648 RESID 10 (G): N 115.127 115.127 114.640 0.487 RESID 10 (G): C 174.375 174.375 174.804 -0.429 RESID 10 (G): CA 44.561 44.561 45.064 -0.503 RESID 10 (G): H 9.113 9.113 8.457 0.656 RESID 11 (T): N 117.514 117.514 117.376 0.138 RESID 11 (T): HA 5.156 5.156 4.381 0.775 RESID 11 (T): C 173.966 173.966 172.850 1.116 RESID 11 (T): CA 64.658 64.658 62.026 2.632 RESID 11 (T): CB 69.413 69.413 69.958 -0.545 RESID 11 (T): H 7.572 7.572 7.723 -0.151 RESID 12 (D): N 127.321 127.321 120.987 6.334 RESID 12 (D): HA 5.136 5.136 5.122 0.014 RESID 12 (D): C 173.250 173.250 175.522 -2.272 RESID 12 (D): CA 54.939 54.939 53.704 1.235 RESID 12 (D): CB 41.760 41.760 43.212 -1.452 RESID 12 (D): H 8.610 8.610 8.381 0.229 RESID 13 (V): N 115.580 115.580 116.900 -1.320 RESID 13 (V): HA 5.002 5.002 4.715 0.287 RESID 13 (V): C 174.516 174.516 173.560 0.956 RESID 13 (V): CA 58.807 58.807 59.019 -0.212 RESID 13 (V): CB 36.367 36.367 35.453 0.914 RESID 13 (V): H 8.766 8.766 8.410 0.356 RESID 14 (S): N 115.027 115.027 115.372 -0.345 RESID 14 (S): HA 5.343 5.343 4.586 0.757 RESID 14 (S): C 173.422 173.422 173.202 0.220 RESID 14 (S): CA 57.514 57.514 57.786 -0.272 RESID 14 (S): CB 64.921 64.921 64.515 0.406 RESID 14 (S): H 8.811 8.811 8.583 0.228 RESID 15 (A): N 125.480 125.480 126.988 -1.508 RESID 15 (A): HA 5.149 5.149 5.149 0.000 RESID 15 (A): C 175.845 175.845 175.809 0.036 RESID 15 (A): CA 50.674 50.674 49.629 1.045 RESID 15 (A): CB 23.037 23.037 21.083 1.954 RESID 15 (A): H 9.245 9.245 8.893 0.352 RESID 16 (K): N 123.289 123.289 128.205 -4.916 RESID 16 (K): HA 4.058 4.058 4.397 -0.339 RESID 16 (K): C 175.747 175.747 175.587 0.160 RESID 16 (K): CA 56.763 56.763 55.332 1.431 RESID 16 (K): CB 32.022 32.022 32.873 -0.851 RESID 16 (K): H 8.784 8.784 7.868 0.916 RESID 17 (Y): N 127.536 127.536 123.169 4.367 RESID 17 (Y): HA 4.459 4.459 4.765 -0.306 RESID 17 (Y): C 175.738 175.738 174.761 0.977 RESID 17 (Y): CA 57.345 57.345 55.539 1.806 RESID 17 (Y): CB 40.396 40.396 39.079 1.317 RESID 17 (Y): H 8.920 8.920 9.087 -0.167 RESID 18 (R): N 125.391 125.391 125.641 -0.250 RESID 18 (R): HA 3.540 3.540 3.981 -0.441 RESID 18 (R): CA 56.973 56.973 56.199 0.774 RESID 18 (R): CB 27.470 27.470 29.559 -2.089 RESID 18 (R): H 8.862 8.862 9.014 -0.152 RESID 19 (G): N 103.803 103.803 104.302 -0.499 RESID 19 (G): C 173.241 173.241 172.987 0.254 RESID 19 (G): CA 45.555 45.555 44.954 0.601 RESID 19 (G): H 8.421 8.421 8.317 0.104 RESID 20 (A): N 123.345 123.345 120.831 2.514 RESID 20 (A): HA 4.679 4.679 4.517 0.162 RESID 20 (A): C 175.925 175.925 174.832 1.093 RESID 20 (A): CA 50.596 50.596 50.689 -0.093 RESID 20 (A): CB 21.842 21.842 20.707 1.135 RESID 20 (A): H 7.628 7.628 7.172 0.456 RESID 21 (F): N 120.481 120.481 122.633 -2.152 RESID 21 (F): HA 4.683 4.683 5.165 -0.482 RESID 21 (F): C 176.534 176.534 175.800 0.734 RESID 21 (F): CA 59.640 59.640 57.319 2.321 RESID 21 (F): CB 39.526 39.526 40.212 -0.686 RESID 21 (F): H 8.825 8.825 8.745 0.080 RESID 22 (C): N 123.407 123.407 125.194 -1.787 RESID 22 (C): HA 4.933 4.933 4.861 0.072 RESID 22 (C): C 173.442 173.442 173.747 -0.305 RESID 22 (C): CA 57.948 57.948 56.459 1.489 RESID 22 (C): CB 31.796 31.796 30.638 1.158 RESID 22 (C): H 9.190 9.190 9.066 0.124 RESID 23 (E): N 122.584 122.584 128.021 -5.437 RESID 23 (E): HA 4.669 4.669 4.082 0.587 RESID 23 (E): C 175.777 175.777 174.653 1.124 RESID 23 (E): CA 57.336 57.336 57.716 -0.380 RESID 23 (E): CB 30.404 30.404 29.917 0.487 RESID 23 (E): H 8.859 8.859 8.786 0.073 RESID 24 (A): N 124.260 124.260 123.574 0.686 RESID 24 (A): HA 4.774 4.774 5.298 -0.524 RESID 24 (A): C 175.597 175.597 175.134 0.463 RESID 24 (A): CA 50.732 50.732 50.934 -0.202 RESID 24 (A): CB 23.122 23.122 23.635 -0.513 RESID 24 (A): H 9.028 9.028 8.978 0.050 RESID 25 (K): N 117.881 117.881 121.883 -4.002 RESID 25 (K): HA 5.198 5.198 4.778 0.420 RESID 25 (K): C 177.312 177.312 176.295 1.017 RESID 25 (K): CA 54.473 54.473 53.548 0.925 RESID 25 (K): CB 36.623 36.623 35.193 1.430 RESID 25 (K): H 7.775 7.775 8.098 -0.323 RESID 26 (I): N 121.381 121.381 128.620 -7.239 RESID 26 (I): HA 3.931 3.931 3.979 -0.048 RESID 26 (I): C 175.564 175.564 175.529 0.035 RESID 26 (I): CA 63.218 63.218 63.062 0.156 RESID 26 (I): CB 37.161 37.161 36.123 1.038 RESID 26 (I): H 8.263 8.263 8.342 -0.079 RESID 27 (K): N 133.622 133.622 128.322 5.300 RESID 27 (K): HA 4.507 4.507 4.335 0.172 RESID 27 (K): C 175.345 175.345 176.582 -1.237 RESID 27 (K): CA 57.910 57.910 57.152 0.758 RESID 27 (K): CB 35.390 35.390 34.067 1.323 RESID 27 (K): H 9.789 9.789 8.908 0.881 RESID 28 (T): N 111.411 111.411 115.137 -3.726 RESID 28 (T): HA 4.619 4.619 4.578 0.041 RESID 28 (T): C 172.160 172.160 172.561 -0.401 RESID 28 (T): CA 61.408 61.408 61.467 -0.059 RESID 28 (T): CB 72.257 72.257 71.755 0.502 RESID 28 (T): H 7.752 7.752 7.981 -0.229 RESID 29 (V): N 124.542 124.542 121.222 3.320 RESID 29 (V): HA 4.519 4.519 4.710 -0.191 RESID 29 (V): C 175.001 175.001 174.878 0.123 RESID 29 (V): CA 61.426 61.426 61.827 -0.401 RESID 29 (V): CB 35.360 35.360 35.876 -0.516 RESID 29 (V): H 8.951 8.951 8.533 0.418 RESID 30 (K): N 130.131 130.131 127.765 2.366 RESID 30 (K): HA 4.634 4.634 4.639 -0.005 RESID 30 (K): C 175.253 175.253 175.245 0.008 RESID 30 (K): CA 54.549 54.549 54.783 -0.234 RESID 30 (K): CB 32.410 32.410 34.003 -1.593 RESID 30 (K): H 8.570 8.570 8.812 -0.242 RESID 31 (R): N 127.465 127.465 126.257 1.208 RESID 31 (R): HA 4.017 4.017 4.289 -0.272 RESID 31 (R): C 176.421 176.421 175.103 1.318 RESID 31 (R): CA 56.724 56.724 57.199 -0.475 RESID 31 (R): CB 31.226 31.226 30.390 0.836 RESID 31 (R): H 8.595 8.595 8.703 -0.108 RESID 32 (L): N 131.059 131.059 124.223 6.836 RESID 32 (L): HA 4.359 4.359 4.634 -0.275 RESID 32 (L): C 173.077 173.077 175.951 -2.874 RESID 32 (L): CA 56.637 56.637 52.785 3.852 RESID 32 (L): CB 43.333 43.333 44.278 -0.945 RESID 32 (L): H 8.616 8.616 8.333 0.283 RESID 33 (V): N 127.121 127.121 112.889 14.232 RESID 33 (V): HA 4.791 4.791 4.873 -0.082 RESID 33 (V): C 175.123 175.123 175.411 -0.288 RESID 33 (V): CA 60.656 60.656 60.708 -0.052 RESID 33 (V): CB 34.205 34.205 34.220 -0.015 RESID 33 (V): H 9.038 9.038 8.367 0.671 RESID 34 (K): N 125.690 125.690 128.464 -2.774 RESID 34 (K): HA 4.660 4.660 4.587 0.073 RESID 34 (K): C 175.669 175.669 175.881 -0.212 RESID 34 (K): CA 55.187 55.187 56.241 -1.054 RESID 34 (K): CB 33.157 33.157 32.529 0.628 RESID 34 (K): H 8.960 8.960 8.938 0.022 RESID 35 (V): N 127.084 127.084 126.918 0.166 RESID 35 (V): HA 4.491 4.491 4.416 0.075 RESID 35 (V): C 174.080 174.080 175.647 -1.567 RESID 35 (V): CA 61.135 61.135 62.488 -1.353 RESID 35 (V): CB 33.020 33.020 32.385 0.635 RESID 35 (V): H 9.319 9.319 9.100 0.219 RESID 36 (K): N 129.421 129.421 128.438 0.983 RESID 36 (K): HA 5.168 5.168 4.864 0.304 RESID 36 (K): C 176.206 176.206 175.588 0.618 RESID 36 (K): CA 55.380 55.380 55.913 -0.533 RESID 36 (K): CB 34.432 34.432 34.251 0.181 RESID 36 (K): H 8.975 8.975 9.201 -0.226 RESID 37 (V): N 120.090 120.090 119.881 0.209 RESID 37 (V): HA 5.317 5.317 5.094 0.223 RESID 37 (V): C 173.716 173.716 173.959 -0.243 RESID 37 (V): CA 58.133 58.133 59.265 -1.132 RESID 37 (V): CB 35.047 35.047 35.283 -0.236 RESID 37 (V): H 9.242 9.242 8.921 0.321 RESID 38 (L): N 123.377 123.377 125.368 -1.991 RESID 38 (L): HA 4.953 4.953 4.765 0.188 RESID 38 (L): C 177.236 177.236 175.645 1.591 RESID 38 (L): CA 53.150 53.150 52.848 0.302 RESID 38 (L): CB 43.907 43.907 42.601 1.306 RESID 38 (L): H 8.949 8.949 8.694 0.256 RESID 39 (L): N 127.652 127.652 130.083 -2.431 RESID 39 (L): HA 4.376 4.376 4.220 0.156 RESID 39 (L): C 177.898 177.898 177.246 0.652 RESID 39 (L): CA 55.332 55.332 55.968 -0.636 RESID 39 (L): CB 40.695 40.695 41.023 -0.328 RESID 39 (L): H 9.341 9.341 9.098 0.243 RESID 40 (K): N 124.530 124.530 124.370 0.160 RESID 40 (K): HA 4.022 4.022 4.073 -0.051 RESID 40 (K): C 179.076 179.076 177.968 1.108 RESID 40 (K): CA 58.786 58.786 58.396 0.390 RESID 40 (K): CB 32.793 32.793 32.269 0.524 RESID 40 (K): H 8.173 8.173 8.449 -0.276 RESID 41 (Q): N 116.335 116.335 118.271 -1.936 RESID 41 (Q): HA 4.078 4.078 4.299 -0.221 RESID 41 (Q): C 177.007 177.007 177.499 -0.492 RESID 41 (Q): CA 58.678 58.678 57.653 1.025 RESID 41 (Q): CB 28.351 28.351 29.071 -0.720 RESID 41 (Q): H 9.138 9.138 8.007 1.131 RESID 42 (D): N 113.539 113.539 117.674 -4.135 RESID 42 (D): HA 4.683 4.683 4.702 -0.019 RESID 42 (D): C 175.950 175.950 176.451 -0.501 RESID 42 (D): CA 53.303 53.303 54.202 -0.899 RESID 42 (D): CB 41.909 41.909 41.427 0.482 RESID 42 (D): H 7.208 7.208 8.253 -1.045 RESID 43 (N): N 115.502 115.502 115.005 0.497 RESID 43 (N): HA 4.483 4.483 4.465 0.018 RESID 43 (N): C 174.656 174.656 173.793 0.863 RESID 43 (N): CA 54.722 54.722 54.378 0.344 RESID 43 (N): CB 38.143 38.143 37.533 0.610 RESID 43 (N): H 8.179 8.179 8.500 -0.321 RESID 44 (T): N 109.395 109.395 109.403 -0.008 RESID 44 (T): HA 4.530 4.530 4.454 0.076 RESID 44 (T): C 173.736 173.736 174.807 -1.071 RESID 44 (T): CA 61.091 61.091 61.940 -0.849 RESID 44 (T): CB 71.334 71.334 69.725 1.609 RESID 44 (T): H 7.697 7.697 7.684 0.013 RESID 45 (T): N 114.476 114.476 118.289 -3.813 RESID 45 (T): HA 5.573 5.573 5.278 0.295 RESID 45 (T): C 175.019 175.019 174.393 0.626 RESID 45 (T): CA 60.827 60.827 61.278 -0.451 RESID 45 (T): CB 71.075 71.075 70.439 0.636 RESID 45 (T): H 8.395 8.395 8.348 0.047 RESID 46 (Q): N 122.621 122.621 121.480 1.141 RESID 46 (Q): HA 4.631 4.631 4.535 0.096 RESID 46 (Q): C 172.975 172.975 173.504 -0.529 RESID 46 (Q): CA 54.370 54.370 56.471 -2.101 RESID 46 (Q): CB 32.553 32.553 32.124 0.429 RESID 46 (Q): H 8.816 8.816 8.997 -0.181 RESID 47 (L): N 125.035 125.035 127.919 -2.884 RESID 47 (L): HA 5.190 5.190 4.897 0.293 RESID 47 (L): C 176.525 176.525 174.954 1.571 RESID 47 (L): CA 53.818 53.818 54.556 -0.738 RESID 47 (L): CB 43.173 43.173 42.838 0.335 RESID 47 (L): H 8.578 8.578 8.558 0.020 RESID 48 (V): N 120.214 120.214 123.367 -3.153 RESID 48 (V): HA 4.839 4.839 4.514 0.325 RESID 48 (V): C 174.721 174.721 174.677 0.044 RESID 48 (V): CA 58.835 58.835 60.058 -1.223 RESID 48 (V): CB 35.456 35.456 35.868 -0.412 RESID 48 (V): H 9.217 9.217 7.991 1.226 RESID 49 (Q): N 118.650 118.650 119.664 -1.014 RESID 49 (Q): HA 5.185 5.185 4.409 0.776 RESID 49 (Q): C 177.905 177.905 176.746 1.159 RESID 49 (Q): CA 54.900 54.900 56.648 -1.748 RESID 49 (Q): CB 30.656 30.656 29.283 1.373 RESID 49 (Q): H 8.352 8.352 8.594 -0.242 RESID 50 (D): N 119.627 119.627 116.369 3.258 RESID 50 (D): HA 3.992 3.992 4.402 -0.410 RESID 50 (D): C 176.538 176.538 176.544 -0.006 RESID 50 (D): CA 57.977 57.977 56.102 1.875 RESID 50 (D): CB 40.901 40.901 40.059 0.842 RESID 50 (D): H 8.740 8.740 8.618 0.122 RESID 51 (D): N 116.688 116.688 118.243 -1.555 RESID 51 (D): HA 4.560 4.560 4.464 0.096 RESID 51 (D): C 177.172 177.172 177.521 -0.349 RESID 51 (D): CA 55.237 55.237 56.151 -0.914 RESID 51 (D): CB 39.358 39.358 40.754 -1.395 RESID 51 (D): H 8.275 8.275 8.139 0.136 RESID 52 (Q): N 117.840 117.840 118.056 -0.216 RESID 52 (Q): HA 4.450 4.450 4.341 0.109 RESID 52 (Q): C 174.622 174.622 176.648 -2.026 RESID 52 (Q): CA 55.221 55.221 56.792 -1.571 RESID 52 (Q): CB 29.899 29.899 29.353 0.546 RESID 52 (Q): H 8.115 8.115 8.218 -0.103 RESID 53 (V): N 118.882 118.882 119.183 -0.301 RESID 53 (V): HA 4.597 4.597 4.547 0.050 RESID 53 (V): C 174.935 174.935 175.493 -0.558 RESID 53 (V): CA 61.655 61.655 61.859 -0.204 RESID 53 (V): CB 33.940 33.940 33.220 0.720 RESID 53 (V): H 7.610 7.610 7.420 0.190 RESID 54 (K): N 128.246 128.246 124.512 3.734 RESID 54 (K): HA 4.731 4.731 4.735 -0.004 RESID 54 (K): C 175.345 175.345 176.272 -0.927 RESID 54 (K): CA 55.359 55.359 53.590 1.769 RESID 54 (K): CB 33.828 33.828 34.545 -0.717 RESID 54 (K): H 9.315 9.315 9.057 0.258 RESID 55 (G): N 116.407 116.407 109.845 6.562 RESID 55 (G): C 178.270 178.270 172.000 6.270 RESID 55 (G): CA 43.534 43.534 44.297 -0.763 RESID 55 (G): H 8.407 8.407 8.222 0.185 RESID 56 (P): HA 4.273 4.273 4.522 -0.249 RESID 56 (P): C 175.591 175.591 176.462 -0.871 RESID 56 (P): CA 62.441 62.441 62.382 0.059 RESID 56 (P): CB 32.222 32.222 32.380 -0.158 RESID 57 (L): N 119.970 119.970 122.872 -2.902 RESID 57 (L): HA 4.270 4.270 4.534 -0.264 RESID 57 (L): C 175.091 175.091 176.101 -1.010 RESID 57 (L): CA 52.372 52.372 54.264 -1.892 RESID 57 (L): CB 39.873 39.873 40.703 -0.830 RESID 57 (L): H 8.168 8.168 8.279 -0.111 RESID 58 (R): N 123.115 123.115 124.114 -0.999 RESID 58 (R): HA 4.490 4.490 4.565 -0.075 RESID 58 (R): C 174.954 174.954 174.602 0.352 RESID 58 (R): CA 54.351 54.351 54.333 0.018 RESID 58 (R): CB 33.535 33.535 33.654 -0.119 RESID 58 (R): H 7.273 7.273 7.693 -0.420 RESID 59 (V): N 125.715 125.715 126.074 -0.359 RESID 59 (V): HA 3.262 3.262 3.709 -0.447 RESID 59 (V): C 177.394 177.394 176.308 1.086 RESID 59 (V): CA 66.212 66.212 64.992 1.220 RESID 59 (V): CB 30.977 30.977 31.598 -0.621 RESID 59 (V): H 9.002 9.002 8.797 0.205 RESID 60 (G): N 116.635 116.635 115.684 0.951 RESID 60 (G): C 173.529 173.529 173.823 -0.294 RESID 60 (G): CA 44.744 44.744 44.543 0.201 RESID 60 (G): H 9.127 9.127 8.217 0.910 RESID 61 (A): N 122.930 122.930 123.293 -0.363 RESID 61 (A): HA 4.298 4.298 4.721 -0.423 RESID 61 (A): C 176.220 176.220 175.651 0.569 RESID 61 (A): CA 52.556 52.556 50.703 1.853 RESID 61 (A): CB 20.509 20.509 20.759 -0.250 RESID 61 (A): H 7.979 7.979 8.394 -0.415 RESID 62 (I): N 120.945 120.945 120.233 0.712 RESID 62 (I): HA 4.779 4.779 4.823 -0.044 RESID 62 (I): C 176.655 176.655 176.060 0.595 RESID 62 (I): CA 60.922 60.922 61.071 -0.149 RESID 62 (I): CB 37.380 37.380 37.859 -0.479 RESID 62 (I): H 8.031 8.031 8.356 -0.325 RESID 63 (V): N 121.115 121.115 124.730 -3.615 RESID 63 (V): HA 4.956 4.956 4.605 0.351 RESID 63 (V): C 174.534 174.534 174.276 0.258 RESID 63 (V): CA 58.974 58.974 58.986 -0.012 RESID 63 (V): CB 35.771 35.771 34.405 1.366 RESID 63 (V): H 9.167 9.167 8.927 0.240 RESID 64 (E): N 117.558 117.558 119.775 -2.217 RESID 64 (E): HA 5.289 5.289 5.439 -0.150 RESID 64 (E): C 176.187 176.187 175.715 0.472 RESID 64 (E): CA 54.543 54.543 54.830 -0.287 RESID 64 (E): CB 33.620 33.620 32.650 0.970 RESID 64 (E): H 8.377 8.377 8.923 -0.546 RESID 65 (T): N 115.975 115.975 119.118 -3.143 RESID 65 (T): HA 5.450 5.450 4.825 0.625 RESID 65 (T): C 173.105 173.105 173.979 -0.874 RESID 65 (T): CA 59.430 59.430 59.950 -0.520 RESID 65 (T): CB 71.112 71.112 71.220 -0.108 RESID 65 (T): H 9.359 9.359 8.864 0.495 RESID 66 (R): N 127.021 127.021 128.187 -1.166 RESID 66 (R): HA 4.152 4.152 4.021 0.131 RESID 66 (R): C 177.079 177.079 176.359 0.720 RESID 66 (R): CA 56.124 56.124 56.959 -0.834 RESID 66 (R): CB 30.922 30.922 30.562 0.360 RESID 66 (R): H 8.548 8.548 8.580 -0.032 RESID 67 (T): N 117.840 117.840 119.932 -2.092 RESID 67 (T): HA 4.632 4.632 4.531 0.101 RESID 67 (T): C 177.214 177.214 175.385 1.829 RESID 67 (T): CA 60.808 60.808 59.934 0.874 RESID 67 (T): CB 70.595 70.595 70.476 0.119 RESID 67 (T): H 8.534 8.534 8.621 -0.087 RESID 68 (S): HA 3.956 3.956 4.237 -0.281 RESID 68 (S): C 175.134 175.134 175.610 -0.476 RESID 68 (S): CA 61.543 61.543 60.836 0.707 RESID 68 (S): CB 62.934 62.934 62.843 0.091 RESID 69 (D): N 118.728 118.728 118.608 0.120 RESID 69 (D): HA 4.650 4.650 4.555 0.095 RESID 69 (D): C 177.078 177.078 176.995 0.083 RESID 69 (D): CA 53.419 53.419 54.895 -1.476 RESID 69 (D): CB 40.220 40.220 41.494 -1.274 RESID 69 (D): H 7.901 7.901 7.594 0.307 RESID 70 (G): N 108.573 108.573 106.360 2.213 RESID 70 (G): C 174.047 174.047 174.252 -0.205 RESID 70 (G): CA 45.067 45.067 44.733 0.334 RESID 70 (G): H 8.142 8.142 7.823 0.319 RESID 71 (S): N 117.024 117.024 114.930 2.094 RESID 71 (S): HA 4.469 4.469 4.678 -0.209 RESID 71 (S): C 173.326 173.326 173.145 0.181 RESID 71 (S): CA 57.966 57.966 56.945 1.021 RESID 71 (S): CB 64.150 64.150 64.735 -0.585 RESID 71 (S): H 7.995 7.995 7.722 0.273 RESID 72 (F): N 120.403 120.403 118.566 1.837 RESID 72 (F): HA 5.276 5.276 5.289 -0.013 RESID 72 (F): C 176.392 176.392 175.908 0.484 RESID 72 (F): CA 57.829 57.829 57.135 0.694 RESID 72 (F): CB 41.489 41.489 41.373 0.116 RESID 72 (F): H 8.827 8.827 8.661 0.166 RESID 73 (Q): N 119.800 119.800 121.000 -1.200 RESID 73 (Q): HA 4.887 4.887 4.729 0.158 RESID 73 (Q): C 174.916 174.916 174.883 0.033 RESID 73 (Q): CA 53.657 53.657 54.452 -0.795 RESID 73 (Q): CB 32.657 32.657 33.064 -0.407 RESID 73 (Q): H 9.081 9.081 8.998 0.083 RESID 74 (E): N 122.621 122.621 122.374 0.247 RESID 74 (E): HA 4.773 4.773 4.579 0.194 RESID 74 (E): C 176.401 176.401 175.611 0.790 RESID 74 (E): CA 57.412 57.412 57.405 0.007 RESID 74 (E): CB 31.253 31.253 30.621 0.632 RESID 74 (E): H 8.825 8.825 8.848 -0.023 RESID 75 (A): N 127.763 127.763 127.455 0.308 RESID 75 (A): HA 5.175 5.175 4.783 0.392 RESID 75 (A): C 174.160 174.160 174.994 -0.834 RESID 75 (A): CA 50.978 50.978 50.752 0.226 RESID 75 (A): CB 24.503 24.503 23.165 1.338 RESID 75 (A): H 9.324 9.324 9.231 0.093 RESID 76 (I): N 118.335 118.335 118.501 -0.166 RESID 76 (I): HA 5.222 5.222 5.042 0.180 RESID 76 (I): C 177.150 177.150 176.295 0.855 RESID 76 (I): CA 59.117 59.117 59.559 -0.442 RESID 76 (I): CB 41.890 41.890 40.245 1.645 RESID 76 (I): H 8.649 8.649 7.860 0.789 RESID 77 (I): N 124.619 124.619 127.333 -2.714 RESID 77 (I): HA 4.098 4.098 4.387 -0.289 RESID 77 (I): C 176.739 176.739 177.192 -0.453 RESID 77 (I): CA 63.987 63.987 63.240 0.746 RESID 77 (I): CB 37.024 37.024 37.564 -0.540 RESID 77 (I): H 8.349 8.349 9.017 -0.668 RESID 78 (S): N 126.780 126.780 124.461 2.319 RESID 78 (S): HA 4.699 4.699 4.529 0.170 RESID 78 (S): C 174.118 174.118 173.823 0.295 RESID 78 (S): CA 58.907 58.907 59.150 -0.243 RESID 78 (S): CB 64.727 64.727 64.841 -0.115 RESID 78 (S): H 9.710 9.710 9.128 0.582 RESID 79 (K): N 121.177 121.177 121.283 -0.106 RESID 79 (K): HA 4.382 4.382 4.578 -0.196 RESID 79 (K): C 173.010 173.010 174.057 -1.047 RESID 79 (K): CA 56.673 56.673 55.672 1.001 RESID 79 (K): CB 36.865 36.865 35.758 1.107 RESID 79 (K): H 7.868 7.868 7.586 0.282 RESID 80 (L): N 125.102 125.102 125.109 -0.007 RESID 80 (L): HA 5.026 5.026 5.462 -0.436 RESID 80 (L): C 175.819 175.819 177.483 -1.664 RESID 80 (L): CA 54.106 54.106 52.639 1.467 RESID 80 (L): CB 45.553 45.553 41.535 4.018 RESID 80 (L): H 8.692 8.692 8.548 0.144 RESID 81 (T): N 118.106 118.106 117.025 1.081 RESID 81 (T): HA 4.546 4.546 4.650 -0.104 RESID 81 (T): C 173.018 173.018 173.447 -0.429 RESID 81 (T): CA 61.754 61.754 60.137 1.617 RESID 81 (T): CB 71.851 71.851 70.502 1.349 RESID 81 (T): H 8.750 8.750 8.868 -0.118 RESID 82 (D): N 126.599 126.599 120.681 5.918 RESID 82 (D): HA 4.840 4.840 5.111 -0.271 RESID 82 (D): CA 54.829 54.829 52.550 2.279 RESID 82 (D): CB 39.634 39.634 41.795 -2.161 RESID 82 (D): H 9.339 9.339 8.355 0.984 RESID 83 (A): N 136.152 136.152 128.422 7.730 RESID 83 (A): HA 4.680 4.680 4.618 0.062 RESID 83 (A): C 176.560 176.560 175.578 0.982 RESID 83 (A): CA 50.776 50.776 51.848 -1.072 RESID 83 (A): CB 18.906 18.906 20.410 -1.504 RESID 83 (A): H 9.113 9.113 8.247 0.866 RESID 84 (S): N 116.369 116.369 111.483 4.886 RESID 84 (S): HA 4.475 4.475 4.623 -0.148 RESID 84 (S): C 173.808 173.808 172.714 1.094 RESID 84 (S): CA 59.766 59.766 58.112 1.654 RESID 84 (S): CB 63.351 63.351 63.364 -0.013 RESID 84 (S): H 8.317 8.317 8.390 -0.073 RESID 85 (W): N 119.723 119.723 120.259 -0.536 RESID 85 (W): HA 4.799 4.799 4.525 0.274 RESID 85 (W): C 175.608 175.608 174.572 1.036 RESID 85 (W): CA 56.558 56.558 57.659 -1.101 RESID 85 (W): CB 31.865 31.865 32.317 -0.452 RESID 85 (W): H 8.077 8.077 7.562 0.515 RESID 86 (Y): N 124.309 124.309 122.890 1.419 RESID 86 (Y): HA 4.992 4.992 5.482 -0.490 RESID 86 (Y): CA 57.639 57.639 54.959 2.679 RESID 86 (Y): CB 40.742 40.742 39.870 0.872 RESID 86 (Y): H 9.610 9.610 7.619 1.991 RESID 87 (T): N 122.657 122.657 119.348 3.309 RESID 87 (T): HA 5.310 5.310 5.223 0.087 RESID 87 (T): C 174.290 174.290 174.297 -0.007 RESID 87 (T): CA 62.660 62.660 61.511 1.149 RESID 87 (T): CB 68.822 68.822 69.513 -0.691 RESID 87 (T): H 9.325 9.325 8.823 0.502 RESID 88 (V): N 123.613 123.613 122.618 0.995 RESID 88 (V): HA 5.083 5.083 5.225 -0.142 RESID 88 (V): C 172.726 172.726 173.875 -1.149 RESID 88 (V): CA 58.071 58.071 58.873 -0.802 RESID 88 (V): CB 33.404 33.404 34.185 -0.781 RESID 88 (V): H 9.442 9.442 9.069 0.373 RESID 89 (V): N 119.286 119.286 120.173 -0.887 RESID 89 (V): HA 4.918 4.918 5.047 -0.129 RESID 89 (V): C 176.176 176.176 176.005 0.171 RESID 89 (V): CA 59.360 59.360 59.155 0.205 RESID 89 (V): CB 34.782 34.782 33.983 0.799 RESID 89 (V): H 8.435 8.435 7.900 0.535 RESID 90 (F): N 127.934 127.934 128.561 -0.627 RESID 90 (F): HA 4.747 4.747 4.841 -0.094 RESID 90 (F): C 177.731 177.731 177.246 0.485 RESID 90 (F): CA 58.065 58.065 57.280 0.785 RESID 90 (F): CB 40.317 40.317 39.425 0.892 RESID 90 (F): H 8.735 8.735 9.464 -0.729 RESID 91 (D): N 121.603 121.603 119.226 2.377 RESID 91 (D): HA 4.357 4.357 4.482 -0.125 RESID 91 (D): CA 57.471 57.471 56.442 1.029 RESID 91 (D): CB 40.659 40.659 40.944 -0.285 RESID 91 (D): H 9.276 9.276 8.551 0.725 RESID 92 (D): N 116.273 116.273 118.017 -1.744 RESID 92 (D): HA 4.574 4.574 4.733 -0.159 RESID 92 (D): C 177.618 177.618 176.878 0.740 RESID 92 (D): CA 53.476 53.476 54.527 -1.051 RESID 92 (D): CB 40.128 40.128 41.051 -0.923 RESID 92 (D): H 8.018 8.018 8.427 -0.409 RESID 93 (G): N 109.042 109.042 106.027 3.015 RESID 93 (G): C 174.406 174.406 173.411 0.995 RESID 93 (G): CA 45.053 45.053 44.788 0.265 RESID 93 (G): H 8.347 8.347 7.452 0.895 RESID 94 (D): N 123.182 123.182 120.834 2.348 RESID 94 (D): HA 4.702 4.702 4.740 -0.038 RESID 94 (D): C 174.620 174.620 174.791 -0.171 RESID 94 (D): CA 54.745 54.745 53.837 0.907 RESID 94 (D): CB 41.303 41.303 42.288 -0.985 RESID 94 (D): H 8.274 8.274 8.117 0.157 RESID 95 (E): N 118.149 118.149 121.956 -3.807 RESID 95 (E): HA 5.786 5.786 5.461 0.325 RESID 95 (E): C 177.640 177.640 175.802 1.838 RESID 95 (E): CA 54.231 54.231 54.926 -0.695 RESID 95 (E): CB 33.865 33.865 32.010 1.855 RESID 95 (E): H 8.387 8.387 8.598 -0.211 RESID 96 (R): N 119.834 119.834 123.377 -3.543 RESID 96 (R): HA 4.865 4.865 4.656 0.209 RESID 96 (R): C 174.721 174.721 174.314 0.407 RESID 96 (R): CA 54.026 54.026 54.452 -0.426 RESID 96 (R): CB 35.178 35.178 34.123 1.055 RESID 96 (R): H 8.519 8.519 8.906 -0.387 RESID 97 (T): N 120.385 120.385 118.621 1.764 RESID 97 (T): HA 5.441 5.441 5.261 0.180 RESID 97 (T): C 174.023 174.023 174.064 -0.041 RESID 97 (T): CA 62.804 62.804 61.276 1.528 RESID 97 (T): CB 69.487 69.487 69.803 -0.316 RESID 97 (T): H 9.008 9.008 8.387 0.621 RESID 98 (L): N 128.226 128.226 121.038 7.188 RESID 98 (L): HA 5.190 5.190 4.779 0.411 RESID 98 (L): C 175.844 175.844 173.944 1.900 RESID 98 (L): CA 53.907 53.907 53.087 0.820 RESID 98 (L): CB 47.907 47.907 44.103 3.804 RESID 98 (L): H 9.703 9.703 8.708 0.995 RESID 99 (R): N 118.418 118.418 119.092 -0.674 RESID 99 (R): HA 4.618 4.618 4.037 0.581 RESID 99 (R): C 178.108 178.108 177.617 0.491 RESID 99 (R): CA 53.416 53.416 54.446 -1.030 RESID 99 (R): CB 31.262 31.262 30.978 0.284 RESID 99 (R): H 8.681 8.681 8.403 0.278 RESID 100 (R): N 120.566 120.566 120.269 0.297 RESID 100 (R): HA 3.835 3.835 4.097 -0.262 RESID 100 (R): C 177.729 177.729 177.533 0.196 RESID 100 (R): CA 57.899 57.899 59.140 -1.241 RESID 100 (R): CB 30.214 30.214 28.961 1.253 RESID 100 (R): H 9.952 9.952 8.765 1.187 RESID 101 (T): N 102.896 102.896 115.207 -12.311 RESID 101 (T): HA 4.283 4.283 3.863 0.420 RESID 101 (T): C 176.169 176.169 174.812 1.357 RESID 101 (T): CA 62.961 62.961 64.432 -1.471 RESID 101 (T): CB 68.563 68.563 68.307 0.256 RESID 101 (T): H 7.420 7.420 8.069 -0.649 RESID 102 (S): N 116.855 116.855 116.217 0.638 RESID 102 (S): HA 4.762 4.762 4.421 0.341 RESID 102 (S): C 171.856 171.856 172.722 -0.866 RESID 102 (S): CA 59.275 59.275 58.893 0.382 RESID 102 (S): CB 64.945 64.945 63.115 1.830 RESID 102 (S): H 7.882 7.882 7.515 0.367 RESID 103 (L): N 119.286 119.286 117.393 1.893 RESID 103 (L): HA 5.201 5.201 5.288 -0.087 RESID 103 (L): C 175.980 175.980 176.587 -0.607 RESID 103 (L): CA 53.449 53.449 53.146 0.303 RESID 103 (L): CB 44.727 44.727 46.658 -1.931 RESID 103 (L): H 7.947 7.947 7.274 0.673 RESID 104 (C): N 118.960 118.960 120.678 -1.718 RESID 104 (C): HA 4.819 4.819 4.763 0.056 RESID 104 (C): C 174.284 174.284 176.145 -1.861 RESID 104 (C): CA 57.106 57.106 57.386 -0.280 RESID 104 (C): CB 29.803 29.803 27.494 2.309 RESID 104 (C): H 8.863 8.863 8.765 0.098 RESID 105 (L): N 125.715 125.715 126.188 -0.473 RESID 105 (L): HA 4.404 4.404 3.975 0.429 RESID 105 (L): CA 55.000 55.000 57.921 -2.921 RESID 105 (L): CB 41.900 41.900 42.434 -0.534 RESID 105 (L): H 8.968 8.968 8.483 0.485 RESID 106 (K): HA 4.301 4.301 4.138 0.163 RESID 106 (K): C 177.339 177.339 176.756 0.583 RESID 106 (K): CA 57.712 57.712 57.461 0.251 RESID 106 (K): CB 32.441 32.441 32.151 0.290 RESID 107 (G): N 111.957 111.957 106.895 5.062 RESID 107 (G): C 174.140 174.140 172.619 1.521 RESID 107 (G): CA 45.157 45.157 45.941 -0.784 RESID 107 (G): H 8.643 8.643 7.959 0.684 RESID 108 (E): N 120.090 120.090 119.403 0.687 RESID 108 (E): HA 4.318 4.318 4.478 -0.160 RESID 108 (E): C 176.354 176.354 174.500 1.854 RESID 108 (E): CA 56.101 56.101 56.127 -0.026 RESID 108 (E): CB 30.579 30.579 30.250 0.329 RESID 108 (E): H 8.158 8.158 8.488 -0.330 RESID 109 (R): N 122.003 122.003 118.753 3.250 RESID 109 (R): C 175.731 175.731 175.040 0.691 RESID 109 (R): CA 55.916 55.916 54.480 1.436 RESID 109 (R): CB 30.635 30.635 32.214 -1.579 RESID 109 (R): H 8.510 8.510 7.428 1.082 RESID 111 (F): HA 4.571 4.571 4.758 -0.187 RESID 111 (F): C 175.276 175.276 174.837 0.439 RESID 111 (F): CA 57.593 57.593 56.154 1.439 RESID 111 (F): CB 39.744 39.744 39.272 0.472 RESID 112 (A): N 125.996 125.996 124.000 1.996 RESID 112 (A): HA 4.303 4.303 4.200 0.103 RESID 112 (A): C 177.575 177.575 177.117 0.458 RESID 112 (A): CA 52.392 52.392 52.724 -0.332 RESID 112 (A): CB 19.520 19.520 19.198 0.322 RESID 112 (A): H 8.391 8.391 7.460 0.931 RESID 113 (E): N 120.399 120.399 117.694 2.705 RESID 113 (E): HA 4.266 4.266 4.081 0.185 RESID 113 (E): C 176.686 176.686 174.933 1.753 RESID 113 (E): CA 56.857 56.857 57.100 -0.243 RESID 113 (E): CB 30.130 30.130 29.878 0.252 RESID 113 (E): H 8.468 8.468 8.298 0.170 RESID 114 (S): HA 4.353 4.353 4.716 -0.363 RESID 114 (S): C 174.525 174.525 174.602 -0.077 RESID 114 (S): CA 58.492 58.492 58.084 0.408 RESID 114 (S): CB 63.942 63.942 63.571 0.371 RESID 115 (E): N 122.896 122.896 126.944 -4.048 RESID 115 (E): HA 4.373 4.373 4.201 0.172 RESID 115 (E): C 176.533 176.533 177.233 -0.700 RESID 115 (E): CA 56.720 56.720 58.202 -1.482 RESID 115 (E): CB 30.489 30.489 29.925 0.564 RESID 115 (E): H 8.501 8.501 9.004 -0.503 RESID 116 (T): N 115.874 115.874 112.905 2.969 RESID 116 (T): HA 4.345 4.345 3.921 0.424 RESID 116 (T): C 174.303 174.303 175.244 -0.941 RESID 116 (T): CA 61.908 61.908 63.756 -1.848 RESID 116 (T): CB 69.782 69.782 68.135 1.647 RESID 116 (T): H 8.304 8.304 8.332 -0.028 RESID 117 (L): N 125.712 125.712 118.625 7.087 RESID 117 (L): HA 4.360 4.360 3.826 0.534 RESID 117 (L): C 176.245 176.245 176.175 0.070 RESID 117 (L): CA 54.957 54.957 57.866 -2.909 RESID 117 (L): CB 42.448 42.448 41.302 1.146 RESID 117 (L): H 8.453 8.453 8.038 0.415 N HA C CA CB H RESID 3 (E): 1.369 -0.116 ----- 0.316 -0.167 -0.195 RESID 4 (P): ----- 0.161 ----- -1.651 -0.021 ----- RESID 5 (A): ----- -0.307 -1.040 2.845 -0.356 ----- RESID 6 (Y): -11.086 0.307 -0.777 -3.434 2.485 -1.159 RESID 7 (L): -6.232 0.314 1.664 -1.090 -1.987 0.473 RESID 8 (T): -4.555 0.157 3.889 -0.528 0.937 -0.735 RESID 9 (V): 6.517 -0.608 0.289 3.717 0.500 0.648 RESID 10 (G): 0.487 ----- -0.429 -0.503 ----- 0.656 RESID 11 (T): 0.138 0.775 1.116 2.632 -0.545 -0.151 RESID 12 (D): 6.334 0.014 -2.272 1.235 -1.452 0.229 RESID 13 (V): -1.320 0.287 0.956 -0.212 0.914 0.356 RESID 14 (S): -0.345 0.757 0.220 -0.272 0.406 0.228 RESID 15 (A): -1.508 0.000 0.036 1.045 1.954 0.352 RESID 16 (K): -4.916 -0.339 0.160 1.431 -0.851 0.916 RESID 17 (Y): 4.367 -0.306 0.977 1.806 1.317 -0.167 RESID 18 (R): -0.250 -0.441 ----- 0.774 -2.089 -0.152 RESID 19 (G): -0.499 ----- 0.254 0.601 ----- 0.104 RESID 20 (A): 2.514 0.162 1.093 -0.093 1.135 0.456 RESID 21 (F): -2.152 -0.482 0.734 2.321 -0.686 0.080 RESID 22 (C): -1.787 0.072 -0.305 1.489 1.158 0.124 RESID 23 (E): -5.437 0.587 1.124 -0.380 0.487 0.073 RESID 24 (A): 0.686 -0.524 0.463 -0.202 -0.513 0.050 RESID 25 (K): -4.002 0.420 1.017 0.925 1.430 -0.323 RESID 26 (I): -7.239 -0.048 0.035 0.156 1.038 -0.079 RESID 27 (K): 5.300 0.172 -1.237 0.758 1.323 0.881 RESID 28 (T): -3.726 0.041 -0.401 -0.059 0.502 -0.229 RESID 29 (V): 3.320 -0.191 0.123 -0.401 -0.516 0.418 RESID 30 (K): 2.366 -0.005 0.008 -0.234 -1.593 -0.242 RESID 31 (R): 1.208 -0.272 1.318 -0.475 0.836 -0.108 RESID 32 (L): 6.836 -0.275 -2.874 3.852 -0.945 0.283 RESID 33 (V): 14.232 -0.082 -0.288 -0.052 -0.015 0.671 RESID 34 (K): -2.774 0.073 -0.212 -1.054 0.628 0.022 RESID 35 (V): 0.166 0.075 -1.567 -1.353 0.635 0.219 RESID 36 (K): 0.983 0.304 0.618 -0.533 0.181 -0.226 RESID 37 (V): 0.209 0.223 -0.243 -1.132 -0.236 0.321 RESID 38 (L): -1.991 0.188 1.591 0.302 1.306 0.256 RESID 39 (L): -2.431 0.156 0.652 -0.636 -0.328 0.243 RESID 40 (K): 0.160 -0.051 1.108 0.390 0.524 -0.276 RESID 41 (Q): -1.936 -0.221 -0.492 1.025 -0.720 1.131 RESID 42 (D): -4.135 -0.019 -0.501 -0.899 0.482 -1.045 RESID 43 (N): 0.497 0.018 0.863 0.344 0.610 -0.321 RESID 44 (T): -0.008 0.076 -1.071 -0.849 1.609 0.013 RESID 45 (T): -3.813 0.295 0.626 -0.451 0.636 0.047 RESID 46 (Q): 1.141 0.096 -0.529 -2.101 0.429 -0.181 RESID 47 (L): -2.884 0.293 1.571 -0.738 0.335 0.020 RESID 48 (V): -3.153 0.325 0.044 -1.223 -0.412 1.226 RESID 49 (Q): -1.014 0.776 1.159 -1.748 1.373 -0.242 RESID 50 (D): 3.258 -0.410 -0.006 1.875 0.842 0.122 RESID 51 (D): -1.555 0.096 -0.349 -0.914 -1.395 0.136 RESID 52 (Q): -0.216 0.109 -2.026 -1.571 0.546 -0.103 RESID 53 (V): -0.301 0.050 -0.558 -0.204 0.720 0.190 RESID 54 (K): 3.734 -0.004 -0.927 1.769 -0.717 0.258 RESID 55 (G): 6.562 ----- 6.270 -0.763 ----- 0.185 RESID 56 (P): ----- -0.249 -0.871 0.059 -0.158 ----- RESID 57 (L): -2.902 -0.264 -1.010 -1.892 -0.830 -0.111 RESID 58 (R): -0.999 -0.075 0.352 0.018 -0.119 -0.420 RESID 59 (V): -0.359 -0.447 1.086 1.220 -0.621 0.205 RESID 60 (G): 0.951 ----- -0.294 0.201 ----- 0.910 RESID 61 (A): -0.363 -0.423 0.569 1.853 -0.250 -0.415 RESID 62 (I): 0.712 -0.044 0.595 -0.149 -0.479 -0.325 RESID 63 (V): -3.615 0.351 0.258 -0.012 1.366 0.240 RESID 64 (E): -2.217 -0.150 0.472 -0.287 0.970 -0.546 RESID 65 (T): -3.143 0.625 -0.874 -0.520 -0.108 0.495 RESID 66 (R): -1.166 0.131 0.720 -0.834 0.360 -0.032 RESID 67 (T): -2.092 0.101 1.829 0.874 0.119 -0.087 RESID 68 (S): ----- -0.281 -0.476 0.707 0.091 ----- RESID 69 (D): 0.120 0.095 0.083 -1.476 -1.274 0.307 RESID 70 (G): 2.213 ----- -0.205 0.334 ----- 0.319 RESID 71 (S): 2.094 -0.209 0.181 1.021 -0.585 0.273 RESID 72 (F): 1.837 -0.013 0.484 0.694 0.116 0.166 RESID 73 (Q): -1.200 0.158 0.033 -0.795 -0.407 0.083 RESID 74 (E): 0.247 0.194 0.790 0.007 0.632 -0.023 RESID 75 (A): 0.308 0.392 -0.834 0.226 1.338 0.093 RESID 76 (I): -0.166 0.180 0.855 -0.442 1.645 0.789 RESID 77 (I): -2.714 -0.289 -0.453 0.746 -0.540 -0.668 RESID 78 (S): 2.319 0.170 0.295 -0.243 -0.115 0.582 RESID 79 (K): -0.106 -0.196 -1.047 1.001 1.107 0.282 RESID 80 (L): -0.007 -0.436 -1.664 1.467 4.018 0.144 RESID 81 (T): 1.081 -0.104 -0.429 1.617 1.349 -0.118 RESID 82 (D): 5.918 -0.271 ----- 2.279 -2.161 0.984 RESID 83 (A): 7.730 0.062 0.982 -1.072 -1.504 0.866 RESID 84 (S): 4.886 -0.148 1.094 1.654 -0.013 -0.073 RESID 85 (W): -0.536 0.274 1.036 -1.101 -0.452 0.515 RESID 86 (Y): 1.419 -0.490 ----- 2.679 0.872 1.991 RESID 87 (T): 3.309 0.087 -0.007 1.149 -0.691 0.502 RESID 88 (V): 0.995 -0.142 -1.149 -0.802 -0.781 0.373 RESID 89 (V): -0.887 -0.129 0.171 0.205 0.799 0.535 RESID 90 (F): -0.627 -0.094 0.485 0.785 0.892 -0.729 RESID 91 (D): 2.377 -0.125 ----- 1.029 -0.285 0.725 RESID 92 (D): -1.744 -0.159 0.740 -1.051 -0.923 -0.409 RESID 93 (G): 3.015 ----- 0.995 0.265 ----- 0.895 RESID 94 (D): 2.348 -0.038 -0.171 0.907 -0.985 0.157 RESID 95 (E): -3.807 0.325 1.838 -0.695 1.855 -0.211 RESID 96 (R): -3.543 0.209 0.407 -0.426 1.055 -0.387 RESID 97 (T): 1.764 0.180 -0.041 1.528 -0.316 0.621 RESID 98 (L): 7.188 0.411 1.900 0.820 3.804 0.995 RESID 99 (R): -0.674 0.581 0.491 -1.030 0.284 0.278 RESID 100 (R): 0.297 -0.262 0.196 -1.241 1.253 1.187 RESID 101 (T): -12.311 0.420 1.357 -1.471 0.256 -0.649 RESID 102 (S): 0.638 0.341 -0.866 0.382 1.830 0.367 RESID 103 (L): 1.893 -0.087 -0.607 0.303 -1.931 0.673 RESID 104 (C): -1.718 0.056 -1.861 -0.280 2.309 0.098 RESID 105 (L): -0.473 0.429 ----- -2.921 -0.534 0.485 RESID 106 (K): ----- 0.163 0.583 0.251 0.290 ----- RESID 107 (G): 5.062 ----- 1.521 -0.784 ----- 0.684 RESID 108 (E): 0.687 -0.160 1.854 -0.026 0.329 -0.330 RESID 109 (R): 3.250 ----- 0.691 1.436 -1.579 1.082 RESID 111 (F): ----- -0.187 0.439 1.439 0.472 ----- RESID 112 (A): 1.996 0.103 0.458 -0.332 0.322 0.931 RESID 113 (E): 2.705 0.185 1.753 -0.243 0.252 0.170 RESID 114 (S): ----- -0.363 -0.077 0.408 0.371 ----- RESID 115 (E): -4.048 0.172 -0.700 -1.482 0.564 -0.503 RESID 116 (T): 2.969 0.424 -0.941 -1.848 1.647 -0.028 RESID 117 (L): 7.087 0.534 0.070 -2.909 1.146 0.415 DATA CS_STAT_INFO N RMS: 3.699 ppm Count: 108 Average Difference: -0.167 +/- 3.713 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 119 Average Difference: -0.065 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.183 ppm Count: 108 Average Difference: -0.238 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 115 Average Difference: -0.080 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 108 Average Difference: -0.247 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 108 Average Difference: -0.182 +/- 0.504 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 120.565 -1.727 RESID 2 (D): HA 4.584 4.584 4.465 0.119 RESID 2 (D): C 175.880 175.880 176.441 -0.561 RESID 2 (D): CA 54.177 54.177 55.866 -1.689 RESID 2 (D): CB 41.137 41.137 41.288 -0.151 RESID 2 (D): H 8.255 8.255 8.603 -0.348 RESID 3 (E): N 121.777 121.777 117.761 4.016 RESID 3 (E): HA 4.569 4.569 4.471 0.098 RESID 3 (E): CA 54.319 54.319 54.095 0.224 RESID 3 (E): CB 29.818 29.818 30.300 -0.482 RESID 3 (E): H 8.103 8.103 7.980 0.123 RESID 4 (P): HA 4.370 4.370 4.540 -0.170 RESID 4 (P): CA 63.576 63.576 63.393 0.183 RESID 4 (P): CB 32.205 32.205 31.233 0.972 RESID 5 (A): HA 4.038 4.038 4.434 -0.396 RESID 5 (A): C 175.544 175.544 177.097 -1.553 RESID 5 (A): CA 54.505 54.505 53.403 1.102 RESID 5 (A): CB 19.546 19.546 20.458 -0.912 RESID 6 (Y): N 107.946 107.946 119.890 -11.944 RESID 6 (Y): HA 4.647 4.647 4.768 -0.121 RESID 6 (Y): C 173.349 173.349 175.154 -1.805 RESID 6 (Y): CA 55.269 55.269 58.125 -2.856 RESID 6 (Y): CB 39.125 39.125 39.715 -0.590 RESID 6 (Y): H 6.932 6.932 8.304 -1.372 RESID 7 (L): N 120.020 120.020 121.766 -1.746 RESID 7 (L): HA 4.716 4.716 3.861 0.855 RESID 7 (L): C 176.112 176.112 176.574 -0.462 RESID 7 (L): CA 52.914 52.914 55.844 -2.930 RESID 7 (L): CB 43.100 43.100 41.981 1.119 RESID 7 (L): H 8.863 8.863 8.086 0.777 RESID 8 (T): N 106.336 106.336 117.398 -11.062 RESID 8 (T): HA 4.743 4.743 4.164 0.579 RESID 8 (T): C 177.172 177.172 173.706 3.466 RESID 8 (T): CA 59.716 59.716 60.718 -1.002 RESID 8 (T): CB 71.777 71.777 69.973 1.804 RESID 8 (T): H 7.412 7.412 7.895 -0.483 RESID 9 (V): N 122.980 122.980 119.936 3.044 RESID 9 (V): HA 3.320 3.320 3.743 -0.423 RESID 9 (V): C 176.630 176.630 176.945 -0.315 RESID 9 (V): CA 65.482 65.482 63.124 2.358 RESID 9 (V): CB 32.041 32.041 30.881 1.160 RESID 9 (V): H 8.813 8.813 8.464 0.349 RESID 10 (G): N 115.127 115.127 114.346 0.781 RESID 10 (G): C 174.375 174.375 174.701 -0.326 RESID 10 (G): CA 44.561 44.561 45.147 -0.586 RESID 10 (G): H 9.113 9.113 8.844 0.270 RESID 11 (T): N 117.514 117.514 115.902 1.612 RESID 11 (T): HA 5.156 5.156 4.596 0.560 RESID 11 (T): C 173.966 173.966 172.562 1.404 RESID 11 (T): CA 64.658 64.658 60.541 4.117 RESID 11 (T): CB 69.413 69.413 70.431 -1.018 RESID 11 (T): H 7.572 7.572 7.583 -0.011 RESID 12 (D): N 127.321 127.321 120.169 7.152 RESID 12 (D): HA 5.136 5.136 4.841 0.295 RESID 12 (D): C 173.250 173.250 174.866 -1.616 RESID 12 (D): CA 54.939 54.939 53.981 0.958 RESID 12 (D): CB 41.760 41.760 42.857 -1.097 RESID 12 (D): H 8.610 8.610 8.326 0.284 RESID 13 (V): N 115.580 115.580 118.598 -3.018 RESID 13 (V): HA 5.002 5.002 4.647 0.355 RESID 13 (V): C 174.516 174.516 173.325 1.191 RESID 13 (V): CA 58.807 58.807 59.623 -0.817 RESID 13 (V): CB 36.367 36.367 34.778 1.589 RESID 13 (V): H 8.766 8.766 8.474 0.292 RESID 14 (S): N 115.027 115.027 116.264 -1.237 RESID 14 (S): HA 5.343 5.343 4.959 0.384 RESID 14 (S): C 173.422 173.422 173.317 0.105 RESID 14 (S): CA 57.514 57.514 58.165 -0.651 RESID 14 (S): CB 64.921 64.921 64.594 0.327 RESID 14 (S): H 8.811 8.811 8.529 0.282 RESID 15 (A): N 125.480 125.480 127.765 -2.285 RESID 15 (A): HA 5.149 5.149 5.310 -0.161 RESID 15 (A): C 175.845 175.845 176.125 -0.280 RESID 15 (A): CA 50.674 50.674 49.219 1.455 RESID 15 (A): CB 23.037 23.037 21.494 1.543 RESID 15 (A): H 9.245 9.245 9.120 0.125 RESID 16 (K): N 123.289 123.289 124.384 -1.095 RESID 16 (K): HA 4.058 4.058 3.657 0.401 RESID 16 (K): C 175.747 175.747 174.570 1.177 RESID 16 (K): CA 56.763 56.763 55.472 1.291 RESID 16 (K): CB 32.022 32.022 32.693 -0.671 RESID 16 (K): H 8.784 8.784 7.672 1.112 RESID 17 (Y): N 127.536 127.536 124.766 2.770 RESID 17 (Y): HA 4.459 4.459 4.575 -0.116 RESID 17 (Y): C 175.738 175.738 174.786 0.952 RESID 17 (Y): CA 57.345 57.345 58.140 -0.795 RESID 17 (Y): CB 40.396 40.396 40.451 -0.055 RESID 17 (Y): H 8.920 8.920 8.300 0.620 RESID 18 (R): N 125.391 125.391 123.065 2.326 RESID 18 (R): HA 3.540 3.540 4.011 -0.471 RESID 18 (R): CA 56.973 56.973 57.175 -0.202 RESID 18 (R): CB 27.470 27.470 28.264 -0.794 RESID 18 (R): H 8.862 8.862 9.136 -0.274 RESID 19 (G): N 103.803 103.803 101.222 2.581 RESID 19 (G): C 173.241 173.241 172.823 0.418 RESID 19 (G): CA 45.555 45.555 44.734 0.821 RESID 19 (G): H 8.421 8.421 8.071 0.350 RESID 20 (A): N 123.345 123.345 120.740 2.605 RESID 20 (A): HA 4.679 4.679 4.895 -0.216 RESID 20 (A): C 175.925 175.925 175.401 0.524 RESID 20 (A): CA 50.596 50.596 50.874 -0.278 RESID 20 (A): CB 21.842 21.842 21.737 0.105 RESID 20 (A): H 7.628 7.628 7.587 0.041 RESID 21 (F): N 120.481 120.481 122.242 -1.761 RESID 21 (F): HA 4.683 4.683 4.906 -0.223 RESID 21 (F): C 176.534 176.534 176.090 0.444 RESID 21 (F): CA 59.640 59.640 58.193 1.447 RESID 21 (F): CB 39.526 39.526 39.731 -0.205 RESID 21 (F): H 8.825 8.825 8.890 -0.065 RESID 22 (C): N 123.407 123.407 125.585 -2.178 RESID 22 (C): HA 4.933 4.933 4.680 0.253 RESID 22 (C): C 173.442 173.442 173.711 -0.269 RESID 22 (C): CA 57.948 57.948 57.721 0.227 RESID 22 (C): CB 31.796 31.796 30.328 1.468 RESID 22 (C): H 9.190 9.190 9.255 -0.065 RESID 23 (E): N 122.584 122.584 127.773 -5.189 RESID 23 (E): HA 4.669 4.669 4.123 0.546 RESID 23 (E): C 175.777 175.777 174.718 1.059 RESID 23 (E): CA 57.336 57.336 57.690 -0.354 RESID 23 (E): CB 30.404 30.404 30.043 0.361 RESID 23 (E): H 8.859 8.859 8.825 0.034 RESID 24 (A): N 124.260 124.260 126.439 -2.179 RESID 24 (A): HA 4.774 4.774 5.234 -0.460 RESID 24 (A): C 175.597 175.597 175.182 0.415 RESID 24 (A): CA 50.732 50.732 50.908 -0.176 RESID 24 (A): CB 23.122 23.122 23.436 -0.314 RESID 24 (A): H 9.028 9.028 8.890 0.138 RESID 25 (K): N 117.881 117.881 119.163 -1.282 RESID 25 (K): HA 5.198 5.198 4.780 0.418 RESID 25 (K): C 177.312 177.312 175.560 1.752 RESID 25 (K): CA 54.473 54.473 54.012 0.461 RESID 25 (K): CB 36.623 36.623 36.022 0.602 RESID 25 (K): H 7.775 7.775 8.231 -0.456 RESID 26 (I): N 121.381 121.381 127.362 -5.981 RESID 26 (I): HA 3.931 3.931 4.020 -0.089 RESID 26 (I): C 175.564 175.564 175.658 -0.094 RESID 26 (I): CA 63.218 63.218 63.288 -0.070 RESID 26 (I): CB 37.161 37.161 36.915 0.246 RESID 26 (I): H 8.263 8.263 8.714 -0.451 RESID 27 (K): N 133.622 133.622 127.821 5.801 RESID 27 (K): HA 4.507 4.507 4.468 0.039 RESID 27 (K): C 175.345 175.345 176.494 -1.149 RESID 27 (K): CA 57.910 57.910 56.721 1.189 RESID 27 (K): CB 35.390 35.390 34.727 0.663 RESID 27 (K): H 9.789 9.789 9.226 0.563 RESID 28 (T): N 111.411 111.411 115.225 -3.814 RESID 28 (T): HA 4.619 4.619 4.631 -0.012 RESID 28 (T): C 172.160 172.160 172.246 -0.086 RESID 28 (T): CA 61.408 61.408 61.675 -0.267 RESID 28 (T): CB 72.257 72.257 72.430 -0.173 RESID 28 (T): H 7.752 7.752 8.182 -0.430 RESID 29 (V): N 124.542 124.542 121.306 3.236 RESID 29 (V): HA 4.519 4.519 5.206 -0.687 RESID 29 (V): C 175.001 175.001 174.479 0.522 RESID 29 (V): CA 61.426 61.426 60.179 1.246 RESID 29 (V): CB 35.360 35.360 35.324 0.036 RESID 29 (V): H 8.951 8.951 8.526 0.425 RESID 30 (K): N 130.131 130.131 127.319 2.812 RESID 30 (K): HA 4.634 4.634 4.558 0.076 RESID 30 (K): C 175.253 175.253 175.343 -0.090 RESID 30 (K): CA 54.549 54.549 54.780 -0.231 RESID 30 (K): CB 32.410 32.410 33.222 -0.812 RESID 30 (K): H 8.570 8.570 8.290 0.280 RESID 31 (R): N 127.465 127.465 126.044 1.421 RESID 31 (R): HA 4.017 4.017 4.226 -0.209 RESID 31 (R): C 176.421 176.421 176.241 0.180 RESID 31 (R): CA 56.724 56.724 55.908 0.816 RESID 31 (R): CB 31.226 31.226 28.247 2.979 RESID 31 (R): H 8.595 8.595 8.732 -0.137 RESID 32 (L): N 131.059 131.059 121.868 9.191 RESID 32 (L): HA 4.359 4.359 4.909 -0.550 RESID 32 (L): C 173.077 173.077 175.003 -1.926 RESID 32 (L): CA 56.637 56.637 53.639 2.998 RESID 32 (L): CB 43.333 43.333 44.005 -0.672 RESID 32 (L): H 8.616 8.616 8.329 0.287 RESID 33 (V): N 127.121 127.121 117.101 10.020 RESID 33 (V): HA 4.791 4.791 4.528 0.263 RESID 33 (V): C 175.123 175.123 175.510 -0.387 RESID 33 (V): CA 60.656 60.656 60.554 0.102 RESID 33 (V): CB 34.205 34.205 34.542 -0.337 RESID 33 (V): H 9.038 9.038 8.839 0.199 RESID 34 (K): N 125.690 125.690 128.094 -2.404 RESID 34 (K): HA 4.660 4.660 4.520 0.140 RESID 34 (K): C 175.669 175.669 175.829 -0.160 RESID 34 (K): CA 55.187 55.187 56.244 -1.057 RESID 34 (K): CB 33.157 33.157 31.825 1.332 RESID 34 (K): H 8.960 8.960 8.393 0.567 RESID 35 (V): N 127.084 127.084 126.296 0.788 RESID 35 (V): HA 4.491 4.491 4.107 0.384 RESID 35 (V): C 174.080 174.080 174.968 -0.888 RESID 35 (V): CA 61.135 61.135 62.029 -0.894 RESID 35 (V): CB 33.020 33.020 32.742 0.278 RESID 35 (V): H 9.319 9.319 9.101 0.218 RESID 36 (K): N 129.421 129.421 128.387 1.034 RESID 36 (K): HA 5.168 5.168 4.986 0.182 RESID 36 (K): C 176.206 176.206 175.801 0.405 RESID 36 (K): CA 55.380 55.380 55.691 -0.311 RESID 36 (K): CB 34.432 34.432 34.418 0.014 RESID 36 (K): H 8.975 8.975 9.129 -0.154 RESID 37 (V): N 120.090 120.090 120.117 -0.027 RESID 37 (V): HA 5.317 5.317 5.393 -0.076 RESID 37 (V): C 173.716 173.716 173.352 0.364 RESID 37 (V): CA 58.133 58.133 59.167 -1.034 RESID 37 (V): CB 35.047 35.047 35.837 -0.790 RESID 37 (V): H 9.242 9.242 9.180 0.062 RESID 38 (L): N 123.377 123.377 121.884 1.493 RESID 38 (L): HA 4.953 4.953 5.077 -0.124 RESID 38 (L): C 177.236 177.236 175.672 1.564 RESID 38 (L): CA 53.150 53.150 53.450 -0.300 RESID 38 (L): CB 43.907 43.907 45.032 -1.125 RESID 38 (L): H 8.949 8.949 8.749 0.200 RESID 39 (L): N 127.652 127.652 128.277 -0.625 RESID 39 (L): HA 4.376 4.376 4.138 0.238 RESID 39 (L): C 177.898 177.898 176.896 1.002 RESID 39 (L): CA 55.332 55.332 55.993 -0.661 RESID 39 (L): CB 40.695 40.695 42.026 -1.331 RESID 39 (L): H 9.341 9.341 8.714 0.627 RESID 40 (K): N 124.530 124.530 124.304 0.226 RESID 40 (K): HA 4.022 4.022 4.037 -0.015 RESID 40 (K): C 179.076 179.076 177.891 1.185 RESID 40 (K): CA 58.786 58.786 58.561 0.225 RESID 40 (K): CB 32.793 32.793 32.441 0.352 RESID 40 (K): H 8.173 8.173 8.453 -0.280 RESID 41 (Q): N 116.335 116.335 119.737 -3.402 RESID 41 (Q): HA 4.078 4.078 4.218 -0.140 RESID 41 (Q): C 177.007 177.007 177.146 -0.139 RESID 41 (Q): CA 58.678 58.678 58.164 0.514 RESID 41 (Q): CB 28.351 28.351 28.891 -0.540 RESID 41 (Q): H 9.138 9.138 8.169 0.969 RESID 42 (D): N 113.539 113.539 117.325 -3.786 RESID 42 (D): HA 4.683 4.683 4.690 -0.007 RESID 42 (D): C 175.950 175.950 175.221 0.729 RESID 42 (D): CA 53.303 53.303 53.935 -0.632 RESID 42 (D): CB 41.909 41.909 40.931 0.978 RESID 42 (D): H 7.208 7.208 8.149 -0.941 RESID 43 (N): N 115.502 115.502 114.675 0.827 RESID 43 (N): HA 4.483 4.483 4.457 0.026 RESID 43 (N): C 174.656 174.656 174.637 0.019 RESID 43 (N): CA 54.722 54.722 54.349 0.373 RESID 43 (N): CB 38.143 38.143 36.526 1.617 RESID 43 (N): H 8.179 8.179 8.194 -0.015 RESID 44 (T): N 109.395 109.395 107.889 1.506 RESID 44 (T): HA 4.530 4.530 4.451 0.079 RESID 44 (T): C 173.736 173.736 173.672 0.064 RESID 44 (T): CA 61.091 61.091 60.454 0.637 RESID 44 (T): CB 71.334 71.334 71.624 -0.290 RESID 44 (T): H 7.697 7.697 7.166 0.531 RESID 45 (T): N 114.476 114.476 114.932 -0.456 RESID 45 (T): HA 5.573 5.573 4.975 0.598 RESID 45 (T): C 175.019 175.019 172.883 2.136 RESID 45 (T): CA 60.827 60.827 60.824 0.003 RESID 45 (T): CB 71.075 71.075 72.237 -1.162 RESID 45 (T): H 8.395 8.395 8.169 0.226 RESID 46 (Q): N 122.621 122.621 120.971 1.650 RESID 46 (Q): HA 4.631 4.631 4.720 -0.089 RESID 46 (Q): C 172.975 172.975 173.384 -0.409 RESID 46 (Q): CA 54.370 54.370 54.640 -0.270 RESID 46 (Q): CB 32.553 32.553 31.973 0.580 RESID 46 (Q): H 8.816 8.816 9.254 -0.438 RESID 47 (L): N 125.035 125.035 123.232 1.803 RESID 47 (L): HA 5.190 5.190 4.920 0.270 RESID 47 (L): C 176.525 176.525 175.115 1.410 RESID 47 (L): CA 53.818 53.818 54.459 -0.640 RESID 47 (L): CB 43.173 43.173 43.551 -0.378 RESID 47 (L): H 8.578 8.578 8.493 0.085 RESID 48 (V): N 120.214 120.214 121.699 -1.485 RESID 48 (V): HA 4.839 4.839 4.695 0.144 RESID 48 (V): C 174.721 174.721 174.239 0.482 RESID 48 (V): CA 58.835 58.835 59.462 -0.627 RESID 48 (V): CB 35.456 35.456 35.924 -0.468 RESID 48 (V): H 9.217 9.217 8.291 0.926 RESID 49 (Q): N 118.650 118.650 118.004 0.646 RESID 49 (Q): HA 5.185 5.185 4.532 0.653 RESID 49 (Q): C 177.905 177.905 177.037 0.868 RESID 49 (Q): CA 54.900 54.900 55.927 -1.027 RESID 49 (Q): CB 30.656 30.656 29.744 0.912 RESID 49 (Q): H 8.352 8.352 8.409 -0.057 RESID 50 (D): N 119.627 119.627 117.650 1.977 RESID 50 (D): HA 3.992 3.992 4.391 -0.399 RESID 50 (D): C 176.538 176.538 176.914 -0.376 RESID 50 (D): CA 57.977 57.977 56.541 1.436 RESID 50 (D): CB 40.901 40.901 40.471 0.430 RESID 50 (D): H 8.740 8.740 8.401 0.339 RESID 51 (D): N 116.688 116.688 117.340 -0.652 RESID 51 (D): HA 4.560 4.560 4.461 0.099 RESID 51 (D): C 177.172 177.172 177.512 -0.340 RESID 51 (D): CA 55.237 55.237 57.069 -1.833 RESID 51 (D): CB 39.358 39.358 41.520 -2.162 RESID 51 (D): H 8.275 8.275 8.518 -0.244 RESID 52 (Q): N 117.840 117.840 116.425 1.415 RESID 52 (Q): HA 4.450 4.450 4.363 0.087 RESID 52 (Q): C 174.622 174.622 176.593 -1.971 RESID 52 (Q): CA 55.221 55.221 56.259 -1.038 RESID 52 (Q): CB 29.899 29.899 29.354 0.545 RESID 52 (Q): H 8.115 8.115 7.739 0.376 RESID 53 (V): N 118.882 118.882 119.646 -0.764 RESID 53 (V): HA 4.597 4.597 4.718 -0.121 RESID 53 (V): C 174.935 174.935 175.385 -0.450 RESID 53 (V): CA 61.655 61.655 61.217 0.438 RESID 53 (V): CB 33.940 33.940 33.973 -0.033 RESID 53 (V): H 7.610 7.610 7.410 0.200 RESID 54 (K): N 128.246 128.246 125.019 3.227 RESID 54 (K): HA 4.731 4.731 4.726 0.005 RESID 54 (K): C 175.345 175.345 176.140 -0.795 RESID 54 (K): CA 55.359 55.359 53.696 1.663 RESID 54 (K): CB 33.828 33.828 34.163 -0.335 RESID 54 (K): H 9.315 9.315 9.116 0.199 RESID 55 (G): N 116.407 116.407 111.362 5.045 RESID 55 (G): C 178.270 178.270 172.113 6.157 RESID 55 (G): CA 43.534 43.534 44.575 -1.041 RESID 55 (G): H 8.407 8.407 8.199 0.208 RESID 56 (P): HA 4.273 4.273 4.599 -0.326 RESID 56 (P): C 175.591 175.591 176.083 -0.492 RESID 56 (P): CA 62.441 62.441 62.059 0.382 RESID 56 (P): CB 32.222 32.222 32.457 -0.235 RESID 57 (L): N 119.970 119.970 123.487 -3.517 RESID 57 (L): HA 4.270 4.270 4.502 -0.232 RESID 57 (L): C 175.091 175.091 175.910 -0.819 RESID 57 (L): CA 52.372 52.372 54.231 -1.859 RESID 57 (L): CB 39.873 39.873 41.686 -1.813 RESID 57 (L): H 8.168 8.168 8.400 -0.232 RESID 58 (R): N 123.115 123.115 122.958 0.157 RESID 58 (R): HA 4.490 4.490 4.584 -0.094 RESID 58 (R): C 174.954 174.954 174.803 0.151 RESID 58 (R): CA 54.351 54.351 54.394 -0.043 RESID 58 (R): CB 33.535 33.535 33.809 -0.274 RESID 58 (R): H 7.273 7.273 7.741 -0.468 RESID 59 (V): N 125.715 125.715 124.489 1.226 RESID 59 (V): HA 3.262 3.262 3.642 -0.380 RESID 59 (V): C 177.394 177.394 176.831 0.563 RESID 59 (V): CA 66.212 66.212 64.917 1.295 RESID 59 (V): CB 30.977 30.977 31.761 -0.784 RESID 59 (V): H 9.002 9.002 8.628 0.374 RESID 60 (G): N 116.635 116.635 115.879 0.756 RESID 60 (G): C 173.529 173.529 173.722 -0.193 RESID 60 (G): CA 44.744 44.744 44.744 0.000 RESID 60 (G): H 9.127 9.127 8.545 0.582 RESID 61 (A): N 122.930 122.930 122.657 0.273 RESID 61 (A): HA 4.298 4.298 4.629 -0.331 RESID 61 (A): C 176.220 176.220 176.533 -0.313 RESID 61 (A): CA 52.556 52.556 50.566 1.990 RESID 61 (A): CB 20.509 20.509 20.775 -0.266 RESID 61 (A): H 7.979 7.979 8.157 -0.178 RESID 62 (I): N 120.945 120.945 121.502 -0.557 RESID 62 (I): HA 4.779 4.779 4.692 0.087 RESID 62 (I): C 176.655 176.655 176.297 0.358 RESID 62 (I): CA 60.922 60.922 59.827 1.095 RESID 62 (I): CB 37.380 37.380 36.139 1.242 RESID 62 (I): H 8.031 8.031 8.452 -0.421 RESID 63 (V): N 121.115 121.115 122.683 -1.568 RESID 63 (V): HA 4.956 4.956 4.737 0.219 RESID 63 (V): C 174.534 174.534 174.338 0.196 RESID 63 (V): CA 58.974 58.974 58.950 0.024 RESID 63 (V): CB 35.771 35.771 34.603 1.167 RESID 63 (V): H 9.167 9.167 9.015 0.152 RESID 64 (E): N 117.558 117.558 119.622 -2.064 RESID 64 (E): HA 5.289 5.289 5.548 -0.259 RESID 64 (E): C 176.187 176.187 175.694 0.493 RESID 64 (E): CA 54.543 54.543 54.821 -0.278 RESID 64 (E): CB 33.620 33.620 33.642 -0.022 RESID 64 (E): H 8.377 8.377 8.994 -0.617 RESID 65 (T): N 115.975 115.975 118.599 -2.624 RESID 65 (T): HA 5.450 5.450 4.835 0.615 RESID 65 (T): C 173.105 173.105 174.121 -1.016 RESID 65 (T): CA 59.430 59.430 60.078 -0.648 RESID 65 (T): CB 71.112 71.112 71.146 -0.034 RESID 65 (T): H 9.359 9.359 9.183 0.176 RESID 66 (R): N 127.021 127.021 127.193 -0.172 RESID 66 (R): HA 4.152 4.152 4.139 0.013 RESID 66 (R): C 177.079 177.079 176.251 0.828 RESID 66 (R): CA 56.124 56.124 57.295 -1.171 RESID 66 (R): CB 30.922 30.922 30.747 0.175 RESID 66 (R): H 8.548 8.548 8.293 0.255 RESID 67 (T): N 117.840 117.840 115.330 2.510 RESID 67 (T): HA 4.632 4.632 4.615 0.017 RESID 67 (T): C 177.214 177.214 175.677 1.537 RESID 67 (T): CA 60.808 60.808 59.728 1.080 RESID 67 (T): CB 70.595 70.595 70.457 0.138 RESID 67 (T): H 8.534 8.534 8.333 0.201 RESID 68 (S): HA 3.956 3.956 4.247 -0.291 RESID 68 (S): C 175.134 175.134 175.107 0.027 RESID 68 (S): CA 61.543 61.543 60.555 0.988 RESID 68 (S): CB 62.934 62.934 63.025 -0.091 RESID 69 (D): N 118.728 118.728 118.355 0.373 RESID 69 (D): HA 4.650 4.650 4.576 0.074 RESID 69 (D): C 177.078 177.078 176.849 0.229 RESID 69 (D): CA 53.419 53.419 54.901 -1.482 RESID 69 (D): CB 40.220 40.220 41.891 -1.671 RESID 69 (D): H 7.901 7.901 7.630 0.271 RESID 70 (G): N 108.573 108.573 106.987 1.586 RESID 70 (G): C 174.047 174.047 174.384 -0.337 RESID 70 (G): CA 45.067 45.067 44.804 0.263 RESID 70 (G): H 8.142 8.142 7.678 0.464 RESID 71 (S): N 117.024 117.024 115.487 1.537 RESID 71 (S): HA 4.469 4.469 4.742 -0.273 RESID 71 (S): C 173.326 173.326 173.212 0.114 RESID 71 (S): CA 57.966 57.966 58.252 -0.286 RESID 71 (S): CB 64.150 64.150 64.330 -0.180 RESID 71 (S): H 7.995 7.995 7.864 0.131 RESID 72 (F): N 120.403 120.403 117.164 3.239 RESID 72 (F): HA 5.276 5.276 5.293 -0.017 RESID 72 (F): C 176.392 176.392 175.636 0.756 RESID 72 (F): CA 57.829 57.829 56.564 1.265 RESID 72 (F): CB 41.489 41.489 42.475 -0.986 RESID 72 (F): H 8.827 8.827 8.526 0.301 RESID 73 (Q): N 119.800 119.800 119.665 0.135 RESID 73 (Q): HA 4.887 4.887 4.809 0.078 RESID 73 (Q): C 174.916 174.916 175.664 -0.748 RESID 73 (Q): CA 53.657 53.657 53.951 -0.294 RESID 73 (Q): CB 32.657 32.657 32.133 0.524 RESID 73 (Q): H 9.081 9.081 9.075 0.006 RESID 74 (E): N 122.621 122.621 121.909 0.712 RESID 74 (E): HA 4.773 4.773 4.617 0.156 RESID 74 (E): C 176.401 176.401 175.600 0.801 RESID 74 (E): CA 57.412 57.412 57.802 -0.390 RESID 74 (E): CB 31.253 31.253 30.072 1.181 RESID 74 (E): H 8.825 8.825 8.824 0.001 RESID 75 (A): N 127.763 127.763 127.330 0.433 RESID 75 (A): HA 5.175 5.175 4.849 0.326 RESID 75 (A): C 174.160 174.160 174.975 -0.815 RESID 75 (A): CA 50.978 50.978 50.203 0.775 RESID 75 (A): CB 24.503 24.503 23.256 1.247 RESID 75 (A): H 9.324 9.324 9.156 0.168 RESID 76 (I): N 118.335 118.335 117.538 0.797 RESID 76 (I): HA 5.222 5.222 5.158 0.064 RESID 76 (I): C 177.150 177.150 175.843 1.307 RESID 76 (I): CA 59.117 59.117 59.223 -0.106 RESID 76 (I): CB 41.890 41.890 41.215 0.675 RESID 76 (I): H 8.649 8.649 7.942 0.707 RESID 77 (I): N 124.619 124.619 124.519 0.100 RESID 77 (I): HA 4.098 4.098 4.463 -0.365 RESID 77 (I): C 176.739 176.739 176.621 0.118 RESID 77 (I): CA 63.987 63.987 62.695 1.292 RESID 77 (I): CB 37.024 37.024 37.966 -0.942 RESID 77 (I): H 8.349 8.349 8.805 -0.456 RESID 78 (S): N 126.780 126.780 123.160 3.620 RESID 78 (S): HA 4.699 4.699 4.587 0.112 RESID 78 (S): C 174.118 174.118 173.734 0.384 RESID 78 (S): CA 58.907 58.907 58.346 0.561 RESID 78 (S): CB 64.727 64.727 64.451 0.276 RESID 78 (S): H 9.710 9.710 9.215 0.495 RESID 79 (K): N 121.177 121.177 120.216 0.961 RESID 79 (K): HA 4.382 4.382 4.402 -0.020 RESID 79 (K): C 173.010 173.010 174.061 -1.051 RESID 79 (K): CA 56.673 56.673 57.053 -0.380 RESID 79 (K): CB 36.865 36.865 35.048 1.817 RESID 79 (K): H 7.868 7.868 7.471 0.397 RESID 80 (L): N 125.102 125.102 125.005 0.097 RESID 80 (L): HA 5.026 5.026 5.130 -0.104 RESID 80 (L): C 175.819 175.819 176.871 -1.052 RESID 80 (L): CA 54.106 54.106 53.814 0.292 RESID 80 (L): CB 45.553 45.553 44.075 1.478 RESID 80 (L): H 8.692 8.692 8.464 0.228 RESID 81 (T): N 118.106 118.106 115.770 2.336 RESID 81 (T): HA 4.546 4.546 4.711 -0.165 RESID 81 (T): C 173.018 173.018 173.511 -0.493 RESID 81 (T): CA 61.754 61.754 60.143 1.611 RESID 81 (T): CB 71.851 71.851 71.312 0.539 RESID 81 (T): H 8.750 8.750 8.935 -0.185 RESID 82 (D): N 126.599 126.599 121.969 4.630 RESID 82 (D): HA 4.840 4.840 4.576 0.264 RESID 82 (D): CA 54.829 54.829 53.803 1.026 RESID 82 (D): CB 39.634 39.634 41.229 -1.595 RESID 82 (D): H 9.339 9.339 8.587 0.752 RESID 83 (A): N 136.152 136.152 123.909 12.243 RESID 83 (A): HA 4.680 4.680 4.760 -0.080 RESID 83 (A): C 176.560 176.560 175.457 1.103 RESID 83 (A): CA 50.776 50.776 51.607 -0.831 RESID 83 (A): CB 18.906 18.906 20.758 -1.852 RESID 83 (A): H 9.113 9.113 7.948 1.165 RESID 84 (S): N 116.369 116.369 117.452 -1.083 RESID 84 (S): HA 4.475 4.475 4.764 -0.289 RESID 84 (S): C 173.808 173.808 172.282 1.526 RESID 84 (S): CA 59.766 59.766 56.971 2.795 RESID 84 (S): CB 63.351 63.351 65.576 -2.225 RESID 84 (S): H 8.317 8.317 8.295 0.022 RESID 85 (W): N 119.723 119.723 119.893 -0.170 RESID 85 (W): HA 4.799 4.799 4.573 0.226 RESID 85 (W): C 175.608 175.608 174.158 1.450 RESID 85 (W): CA 56.558 56.558 55.941 0.617 RESID 85 (W): CB 31.865 31.865 32.875 -1.010 RESID 85 (W): H 8.077 8.077 7.874 0.203 RESID 86 (Y): N 124.309 124.309 122.552 1.757 RESID 86 (Y): HA 4.992 4.992 5.600 -0.608 RESID 86 (Y): CA 57.639 57.639 55.952 1.687 RESID 86 (Y): CB 40.742 40.742 40.815 -0.073 RESID 86 (Y): H 9.610 9.610 8.554 1.056 RESID 87 (T): N 122.657 122.657 119.454 3.203 RESID 87 (T): HA 5.310 5.310 5.129 0.181 RESID 87 (T): C 174.290 174.290 173.867 0.423 RESID 87 (T): CA 62.660 62.660 61.555 1.105 RESID 87 (T): CB 68.822 68.822 69.841 -1.019 RESID 87 (T): H 9.325 9.325 9.357 -0.032 RESID 88 (V): N 123.613 123.613 123.229 0.384 RESID 88 (V): HA 5.083 5.083 5.252 -0.169 RESID 88 (V): C 172.726 172.726 174.179 -1.453 RESID 88 (V): CA 58.071 58.071 58.922 -0.851 RESID 88 (V): CB 33.404 33.404 34.138 -0.734 RESID 88 (V): H 9.442 9.442 9.177 0.265 RESID 89 (V): N 119.286 119.286 117.984 1.302 RESID 89 (V): HA 4.918 4.918 5.154 -0.236 RESID 89 (V): C 176.176 176.176 176.050 0.126 RESID 89 (V): CA 59.360 59.360 60.379 -1.019 RESID 89 (V): CB 34.782 34.782 34.441 0.341 RESID 89 (V): H 8.435 8.435 8.436 -0.001 RESID 90 (F): N 127.934 127.934 122.187 5.747 RESID 90 (F): HA 4.747 4.747 4.896 -0.149 RESID 90 (F): C 177.731 177.731 177.483 0.248 RESID 90 (F): CA 58.065 58.065 57.711 0.354 RESID 90 (F): CB 40.317 40.317 39.963 0.354 RESID 90 (F): H 8.735 8.735 9.177 -0.442 RESID 91 (D): N 121.603 121.603 118.987 2.616 RESID 91 (D): HA 4.357 4.357 4.459 -0.102 RESID 91 (D): CA 57.471 57.471 56.312 1.159 RESID 91 (D): CB 40.659 40.659 41.074 -0.415 RESID 91 (D): H 9.276 9.276 8.952 0.324 RESID 92 (D): N 116.273 116.273 118.794 -2.521 RESID 92 (D): HA 4.574 4.574 4.686 -0.112 RESID 92 (D): C 177.618 177.618 176.795 0.823 RESID 92 (D): CA 53.476 53.476 54.730 -1.254 RESID 92 (D): CB 40.128 40.128 40.861 -0.733 RESID 92 (D): H 8.018 8.018 8.388 -0.370 RESID 93 (G): N 109.042 109.042 107.591 1.451 RESID 93 (G): C 174.406 174.406 173.336 1.070 RESID 93 (G): CA 45.053 45.053 44.651 0.402 RESID 93 (G): H 8.347 8.347 7.585 0.762 RESID 94 (D): N 123.182 123.182 121.325 1.857 RESID 94 (D): HA 4.702 4.702 4.710 -0.008 RESID 94 (D): C 174.620 174.620 175.106 -0.486 RESID 94 (D): CA 54.745 54.745 53.742 1.003 RESID 94 (D): CB 41.303 41.303 41.449 -0.146 RESID 94 (D): H 8.274 8.274 8.138 0.136 RESID 95 (E): N 118.149 118.149 124.045 -5.896 RESID 95 (E): HA 5.786 5.786 5.397 0.389 RESID 95 (E): C 177.640 177.640 175.646 1.994 RESID 95 (E): CA 54.231 54.231 54.955 -0.724 RESID 95 (E): CB 33.865 33.865 31.405 2.460 RESID 95 (E): H 8.387 8.387 8.551 -0.164 RESID 96 (R): N 119.834 119.834 123.738 -3.904 RESID 96 (R): HA 4.865 4.865 4.742 0.123 RESID 96 (R): C 174.721 174.721 174.980 -0.259 RESID 96 (R): CA 54.026 54.026 54.586 -0.560 RESID 96 (R): CB 35.178 35.178 34.725 0.453 RESID 96 (R): H 8.519 8.519 9.189 -0.670 RESID 97 (T): N 120.385 120.385 116.856 3.529 RESID 97 (T): HA 5.441 5.441 5.310 0.131 RESID 97 (T): C 174.023 174.023 174.682 -0.659 RESID 97 (T): CA 62.804 62.804 61.061 1.743 RESID 97 (T): CB 69.487 69.487 69.021 0.466 RESID 97 (T): H 9.008 9.008 8.316 0.692 RESID 98 (L): N 128.226 128.226 121.024 7.202 RESID 98 (L): HA 5.190 5.190 5.062 0.128 RESID 98 (L): C 175.844 175.844 175.509 0.335 RESID 98 (L): CA 53.907 53.907 54.223 -0.316 RESID 98 (L): CB 47.907 47.907 45.282 2.625 RESID 98 (L): H 9.703 9.703 8.846 0.857 RESID 99 (R): N 118.418 118.418 121.190 -2.772 RESID 99 (R): HA 4.618 4.618 4.216 0.402 RESID 99 (R): C 178.108 178.108 177.886 0.222 RESID 99 (R): CA 53.416 53.416 56.156 -2.740 RESID 99 (R): CB 31.262 31.262 30.910 0.352 RESID 99 (R): H 8.681 8.681 8.790 -0.109 RESID 100 (R): N 120.566 120.566 121.811 -1.245 RESID 100 (R): HA 3.835 3.835 4.055 -0.220 RESID 100 (R): C 177.729 177.729 178.383 -0.654 RESID 100 (R): CA 57.899 57.899 60.404 -2.505 RESID 100 (R): CB 30.214 30.214 29.762 0.452 RESID 100 (R): H 9.952 9.952 9.027 0.925 RESID 101 (T): N 102.896 102.896 112.317 -9.421 RESID 101 (T): HA 4.283 4.283 3.972 0.311 RESID 101 (T): C 176.169 176.169 175.199 0.970 RESID 101 (T): CA 62.961 62.961 65.046 -2.085 RESID 101 (T): CB 68.563 68.563 68.432 0.131 RESID 101 (T): H 7.420 7.420 8.036 -0.616 RESID 102 (S): N 116.855 116.855 116.457 0.398 RESID 102 (S): HA 4.762 4.762 4.848 -0.086 RESID 102 (S): C 171.856 171.856 173.075 -1.219 RESID 102 (S): CA 59.275 59.275 58.507 0.768 RESID 102 (S): CB 64.945 64.945 63.338 1.607 RESID 102 (S): H 7.882 7.882 8.242 -0.360 RESID 103 (L): N 119.286 119.286 121.221 -1.935 RESID 103 (L): HA 5.201 5.201 5.127 0.074 RESID 103 (L): C 175.980 175.980 175.649 0.331 RESID 103 (L): CA 53.449 53.449 53.805 -0.356 RESID 103 (L): CB 44.727 44.727 45.791 -1.064 RESID 103 (L): H 7.947 7.947 8.010 -0.063 RESID 104 (C): N 118.960 118.960 117.670 1.290 RESID 104 (C): HA 4.819 4.819 4.639 0.180 RESID 104 (C): C 174.284 174.284 174.044 0.240 RESID 104 (C): CA 57.106 57.106 58.630 -1.524 RESID 104 (C): CB 29.803 29.803 26.990 2.813 RESID 104 (C): H 8.863 8.863 8.574 0.289 RESID 105 (L): N 125.715 125.715 125.879 -0.164 RESID 105 (L): HA 4.404 4.404 4.761 -0.357 RESID 105 (L): CA 55.000 55.000 56.019 -1.019 RESID 105 (L): CB 41.900 41.900 42.101 -0.201 RESID 105 (L): H 8.968 8.968 8.264 0.704 RESID 106 (K): HA 4.301 4.301 4.421 -0.120 RESID 106 (K): C 177.339 177.339 177.490 -0.151 RESID 106 (K): CA 57.712 57.712 56.407 1.305 RESID 106 (K): CB 32.441 32.441 33.584 -1.143 RESID 107 (G): N 111.957 111.957 110.118 1.839 RESID 107 (G): C 174.140 174.140 173.642 0.498 RESID 107 (G): CA 45.157 45.157 44.435 0.722 RESID 107 (G): H 8.643 8.643 8.020 0.623 RESID 108 (E): N 120.090 120.090 119.757 0.333 RESID 108 (E): HA 4.318 4.318 4.483 -0.165 RESID 108 (E): C 176.354 176.354 175.889 0.465 RESID 108 (E): CA 56.101 56.101 55.505 0.596 RESID 108 (E): CB 30.579 30.579 31.314 -0.736 RESID 108 (E): H 8.158 8.158 7.892 0.266 RESID 109 (R): N 122.003 122.003 120.364 1.639 RESID 109 (R): C 175.731 175.731 176.140 -0.409 RESID 109 (R): CA 55.916 55.916 55.247 0.669 RESID 109 (R): CB 30.635 30.635 31.011 -0.376 RESID 109 (R): H 8.510 8.510 8.441 0.069 RESID 111 (F): HA 4.571 4.571 4.110 0.461 RESID 111 (F): C 175.276 175.276 174.853 0.423 RESID 111 (F): CA 57.593 57.593 60.139 -2.546 RESID 111 (F): CB 39.744 39.744 38.571 1.173 RESID 112 (A): N 125.996 125.996 121.082 4.914 RESID 112 (A): HA 4.303 4.303 4.583 -0.280 RESID 112 (A): C 177.575 177.575 175.021 2.554 RESID 112 (A): CA 52.392 52.392 52.408 -0.016 RESID 112 (A): CB 19.520 19.520 20.837 -1.317 RESID 112 (A): H 8.391 8.391 8.248 0.143 RESID 113 (E): N 120.399 120.399 121.843 -1.444 RESID 113 (E): HA 4.266 4.266 4.511 -0.245 RESID 113 (E): C 176.686 176.686 176.375 0.311 RESID 113 (E): CA 56.857 56.857 56.270 0.587 RESID 113 (E): CB 30.130 30.130 31.627 -1.497 RESID 113 (E): H 8.468 8.468 8.698 -0.230 RESID 114 (S): HA 4.353 4.353 4.294 0.059 RESID 114 (S): C 174.525 174.525 172.959 1.566 RESID 114 (S): CA 58.492 58.492 58.889 -0.397 RESID 114 (S): CB 63.942 63.942 63.487 0.455 RESID 115 (E): N 122.896 122.896 119.962 2.934 RESID 115 (E): HA 4.373 4.373 4.440 -0.067 RESID 115 (E): C 176.533 176.533 175.414 1.119 RESID 115 (E): CA 56.720 56.720 56.529 0.191 RESID 115 (E): CB 30.489 30.489 30.758 -0.269 RESID 115 (E): H 8.501 8.501 8.377 0.124 RESID 116 (T): N 115.874 115.874 116.346 -0.472 RESID 116 (T): HA 4.345 4.345 4.378 -0.033 RESID 116 (T): C 174.303 174.303 174.939 -0.636 RESID 116 (T): CA 61.908 61.908 62.576 -0.668 RESID 116 (T): CB 69.782 69.782 69.041 0.741 RESID 116 (T): H 8.304 8.304 8.225 0.079 RESID 117 (L): N 125.712 125.712 121.178 4.534 RESID 117 (L): HA 4.360 4.360 4.634 -0.274 RESID 117 (L): C 176.245 176.245 176.237 0.008 RESID 117 (L): CA 54.957 54.957 55.089 -0.132 RESID 117 (L): CB 42.448 42.448 42.606 -0.158 RESID 117 (L): H 8.453 8.453 7.634 0.819 N HA C CA CB H RESID 3 (E): 4.016 0.098 ----- 0.224 -0.482 0.123 RESID 4 (P): ----- -0.170 ----- 0.183 0.972 ----- RESID 5 (A): ----- -0.396 -1.553 1.102 -0.912 ----- RESID 6 (Y): -11.944 -0.121 -1.805 -2.856 -0.590 -1.372 RESID 7 (L): -1.746 0.855 -0.462 -2.930 1.119 0.777 RESID 8 (T): -11.062 0.579 3.466 -1.002 1.804 -0.483 RESID 9 (V): 3.044 -0.423 -0.315 2.358 1.160 0.349 RESID 10 (G): 0.781 ----- -0.326 -0.586 ----- 0.270 RESID 11 (T): 1.612 0.560 1.404 4.117 -1.018 -0.011 RESID 12 (D): 7.152 0.295 -1.616 0.958 -1.097 0.284 RESID 13 (V): -3.018 0.355 1.191 -0.817 1.589 0.292 RESID 14 (S): -1.237 0.384 0.105 -0.651 0.327 0.282 RESID 15 (A): -2.285 -0.161 -0.280 1.455 1.543 0.125 RESID 16 (K): -1.095 0.401 1.177 1.291 -0.671 1.112 RESID 17 (Y): 2.770 -0.116 0.952 -0.795 -0.055 0.620 RESID 18 (R): 2.326 -0.471 ----- -0.202 -0.794 -0.274 RESID 19 (G): 2.581 ----- 0.418 0.821 ----- 0.350 RESID 20 (A): 2.605 -0.216 0.524 -0.278 0.105 0.041 RESID 21 (F): -1.761 -0.223 0.444 1.447 -0.205 -0.065 RESID 22 (C): -2.178 0.253 -0.269 0.227 1.468 -0.065 RESID 23 (E): -5.189 0.546 1.059 -0.354 0.361 0.034 RESID 24 (A): -2.179 -0.460 0.415 -0.176 -0.314 0.138 RESID 25 (K): -1.282 0.418 1.752 0.461 0.602 -0.456 RESID 26 (I): -5.981 -0.089 -0.094 -0.070 0.246 -0.451 RESID 27 (K): 5.801 0.039 -1.149 1.189 0.663 0.563 RESID 28 (T): -3.814 -0.012 -0.086 -0.267 -0.173 -0.430 RESID 29 (V): 3.236 -0.687 0.522 1.246 0.036 0.425 RESID 30 (K): 2.812 0.076 -0.090 -0.231 -0.812 0.280 RESID 31 (R): 1.421 -0.209 0.180 0.816 2.979 -0.137 RESID 32 (L): 9.191 -0.550 -1.926 2.998 -0.672 0.287 RESID 33 (V): 10.020 0.263 -0.387 0.102 -0.337 0.199 RESID 34 (K): -2.404 0.140 -0.160 -1.057 1.332 0.567 RESID 35 (V): 0.788 0.384 -0.888 -0.894 0.278 0.218 RESID 36 (K): 1.034 0.182 0.405 -0.311 0.014 -0.154 RESID 37 (V): -0.027 -0.076 0.364 -1.034 -0.790 0.062 RESID 38 (L): 1.493 -0.124 1.564 -0.300 -1.125 0.200 RESID 39 (L): -0.625 0.238 1.002 -0.661 -1.331 0.627 RESID 40 (K): 0.226 -0.015 1.185 0.225 0.352 -0.280 RESID 41 (Q): -3.402 -0.140 -0.139 0.514 -0.540 0.969 RESID 42 (D): -3.786 -0.007 0.729 -0.632 0.978 -0.941 RESID 43 (N): 0.827 0.026 0.019 0.373 1.617 -0.015 RESID 44 (T): 1.506 0.079 0.064 0.637 -0.290 0.531 RESID 45 (T): -0.456 0.598 2.136 0.003 -1.162 0.226 RESID 46 (Q): 1.650 -0.089 -0.409 -0.270 0.580 -0.438 RESID 47 (L): 1.803 0.270 1.410 -0.640 -0.378 0.085 RESID 48 (V): -1.485 0.144 0.482 -0.627 -0.468 0.926 RESID 49 (Q): 0.646 0.653 0.868 -1.027 0.912 -0.057 RESID 50 (D): 1.977 -0.399 -0.376 1.436 0.430 0.339 RESID 51 (D): -0.652 0.099 -0.340 -1.833 -2.162 -0.244 RESID 52 (Q): 1.415 0.087 -1.971 -1.038 0.545 0.376 RESID 53 (V): -0.764 -0.121 -0.450 0.438 -0.033 0.200 RESID 54 (K): 3.227 0.005 -0.795 1.663 -0.335 0.199 RESID 55 (G): 5.045 ----- 6.157 -1.041 ----- 0.208 RESID 56 (P): ----- -0.326 -0.492 0.382 -0.235 ----- RESID 57 (L): -3.517 -0.232 -0.819 -1.859 -1.813 -0.232 RESID 58 (R): 0.157 -0.094 0.151 -0.043 -0.274 -0.468 RESID 59 (V): 1.226 -0.380 0.563 1.295 -0.784 0.374 RESID 60 (G): 0.756 ----- -0.193 0.000 ----- 0.582 RESID 61 (A): 0.273 -0.331 -0.313 1.990 -0.266 -0.178 RESID 62 (I): -0.557 0.087 0.358 1.095 1.242 -0.421 RESID 63 (V): -1.568 0.219 0.196 0.024 1.167 0.152 RESID 64 (E): -2.064 -0.259 0.493 -0.278 -0.022 -0.617 RESID 65 (T): -2.624 0.615 -1.016 -0.648 -0.034 0.176 RESID 66 (R): -0.172 0.013 0.828 -1.171 0.175 0.255 RESID 67 (T): 2.510 0.017 1.537 1.080 0.138 0.201 RESID 68 (S): ----- -0.291 0.027 0.988 -0.091 ----- RESID 69 (D): 0.373 0.074 0.229 -1.482 -1.671 0.271 RESID 70 (G): 1.586 ----- -0.337 0.263 ----- 0.464 RESID 71 (S): 1.537 -0.273 0.114 -0.286 -0.180 0.131 RESID 72 (F): 3.239 -0.017 0.756 1.265 -0.986 0.301 RESID 73 (Q): 0.135 0.078 -0.748 -0.294 0.524 0.006 RESID 74 (E): 0.712 0.156 0.801 -0.390 1.181 0.001 RESID 75 (A): 0.433 0.326 -0.815 0.775 1.247 0.168 RESID 76 (I): 0.797 0.064 1.307 -0.106 0.675 0.707 RESID 77 (I): 0.100 -0.365 0.118 1.292 -0.942 -0.456 RESID 78 (S): 3.620 0.112 0.384 0.561 0.276 0.495 RESID 79 (K): 0.961 -0.020 -1.051 -0.380 1.817 0.397 RESID 80 (L): 0.097 -0.104 -1.052 0.292 1.478 0.228 RESID 81 (T): 2.336 -0.165 -0.493 1.611 0.539 -0.185 RESID 82 (D): 4.630 0.264 ----- 1.026 -1.595 0.752 RESID 83 (A): 12.243 -0.080 1.103 -0.831 -1.852 1.165 RESID 84 (S): -1.083 -0.289 1.526 2.795 -2.225 0.022 RESID 85 (W): -0.170 0.226 1.450 0.617 -1.010 0.203 RESID 86 (Y): 1.757 -0.608 ----- 1.687 -0.073 1.056 RESID 87 (T): 3.203 0.181 0.423 1.105 -1.019 -0.032 RESID 88 (V): 0.384 -0.169 -1.453 -0.851 -0.734 0.265 RESID 89 (V): 1.302 -0.236 0.126 -1.019 0.341 -0.001 RESID 90 (F): 5.747 -0.149 0.248 0.354 0.354 -0.442 RESID 91 (D): 2.616 -0.102 ----- 1.159 -0.415 0.324 RESID 92 (D): -2.521 -0.112 0.823 -1.254 -0.733 -0.370 RESID 93 (G): 1.451 ----- 1.070 0.402 ----- 0.762 RESID 94 (D): 1.857 -0.008 -0.486 1.003 -0.146 0.136 RESID 95 (E): -5.896 0.389 1.994 -0.724 2.460 -0.164 RESID 96 (R): -3.904 0.123 -0.259 -0.560 0.453 -0.670 RESID 97 (T): 3.529 0.131 -0.659 1.743 0.466 0.692 RESID 98 (L): 7.202 0.128 0.335 -0.316 2.625 0.857 RESID 99 (R): -2.772 0.402 0.222 -2.740 0.352 -0.109 RESID 100 (R): -1.245 -0.220 -0.654 -2.505 0.452 0.925 RESID 101 (T): -9.421 0.311 0.970 -2.085 0.131 -0.616 RESID 102 (S): 0.398 -0.086 -1.219 0.768 1.607 -0.360 RESID 103 (L): -1.935 0.074 0.331 -0.356 -1.064 -0.063 RESID 104 (C): 1.290 0.180 0.240 -1.524 2.813 0.289 RESID 105 (L): -0.164 -0.357 ----- -1.019 -0.201 0.704 RESID 106 (K): ----- -0.120 -0.151 1.305 -1.143 ----- RESID 107 (G): 1.839 ----- 0.498 0.722 ----- 0.623 RESID 108 (E): 0.333 -0.165 0.465 0.596 -0.736 0.266 RESID 109 (R): 1.639 ----- -0.409 0.669 -0.376 0.069 RESID 111 (F): ----- 0.461 0.423 -2.546 1.173 ----- RESID 112 (A): 4.914 -0.280 2.554 -0.016 -1.317 0.143 RESID 113 (E): -1.444 -0.245 0.311 0.587 -1.497 -0.230 RESID 114 (S): ----- 0.059 1.566 -0.397 0.455 ----- RESID 115 (E): 2.934 -0.067 1.119 0.191 -0.269 0.124 RESID 116 (T): -0.472 -0.033 -0.636 -0.668 0.741 0.079 RESID 117 (L): 4.534 -0.274 0.008 -0.132 -0.158 0.819 DATA CS_STAT_INFO N RMS: 3.608 ppm Count: 108 Average Difference: -0.500 +/- 3.590 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 119 Average Difference: -0.040 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 108 Average Difference: -0.240 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 115 Average Difference: -0.045 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 108 Average Difference: -0.057 +/- 1.044 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 108 Average Difference: -0.145 +/- 0.443 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 117.561 1.277 RESID 2 (D): HA 4.584 4.584 4.734 -0.150 RESID 2 (D): C 175.880 175.880 175.611 0.269 RESID 2 (D): CA 54.177 54.177 54.000 0.177 RESID 2 (D): CB 41.137 41.137 41.849 -0.712 RESID 2 (D): H 8.255 8.255 8.460 -0.205 RESID 3 (E): N 121.777 121.777 119.874 1.903 RESID 3 (E): HA 4.569 4.569 4.600 -0.031 RESID 3 (E): CA 54.319 54.319 53.775 0.544 RESID 3 (E): CB 29.818 29.818 30.628 -0.810 RESID 3 (E): H 8.103 8.103 7.814 0.289 RESID 4 (P): HA 4.370 4.370 4.498 -0.128 RESID 4 (P): CA 63.576 63.576 63.726 -0.150 RESID 4 (P): CB 32.205 32.205 31.846 0.359 RESID 5 (A): HA 4.038 4.038 4.692 -0.654 RESID 5 (A): C 175.544 175.544 175.798 -0.254 RESID 5 (A): CA 54.505 54.505 51.538 2.967 RESID 5 (A): CB 19.546 19.546 21.948 -2.402 RESID 6 (Y): N 107.946 107.946 114.063 -6.117 RESID 6 (Y): HA 4.647 4.647 4.774 -0.127 RESID 6 (Y): C 173.349 173.349 174.307 -0.958 RESID 6 (Y): CA 55.269 55.269 56.461 -1.192 RESID 6 (Y): CB 39.125 39.125 38.285 0.840 RESID 6 (Y): H 6.932 6.932 7.818 -0.886 RESID 7 (L): N 120.020 120.020 119.258 0.762 RESID 7 (L): HA 4.716 4.716 4.497 0.219 RESID 7 (L): C 176.112 176.112 176.845 -0.733 RESID 7 (L): CA 52.914 52.914 55.536 -2.622 RESID 7 (L): CB 43.100 43.100 42.711 0.389 RESID 7 (L): H 8.863 8.863 7.915 0.948 RESID 8 (T): N 106.336 106.336 111.704 -5.368 RESID 8 (T): HA 4.743 4.743 4.240 0.503 RESID 8 (T): C 177.172 177.172 173.578 3.594 RESID 8 (T): CA 59.716 59.716 62.934 -3.218 RESID 8 (T): CB 71.777 71.777 69.307 2.470 RESID 8 (T): H 7.412 7.412 8.239 -0.827 RESID 9 (V): N 122.980 122.980 122.547 0.433 RESID 9 (V): HA 3.320 3.320 3.602 -0.281 RESID 9 (V): C 176.630 176.630 176.693 -0.063 RESID 9 (V): CA 65.482 65.482 65.157 0.325 RESID 9 (V): CB 32.041 32.041 32.196 -0.154 RESID 9 (V): H 8.813 8.813 8.090 0.723 RESID 10 (G): N 115.127 115.127 115.305 -0.178 RESID 10 (G): C 174.375 174.375 173.982 0.393 RESID 10 (G): CA 44.561 44.561 45.361 -0.800 RESID 10 (G): H 9.113 9.113 8.315 0.798 RESID 11 (T): N 117.514 117.514 119.550 -2.036 RESID 11 (T): HA 5.156 5.156 4.501 0.655 RESID 11 (T): C 173.966 173.966 173.665 0.301 RESID 11 (T): CA 64.658 64.658 60.954 3.704 RESID 11 (T): CB 69.413 69.413 69.536 -0.123 RESID 11 (T): H 7.572 7.572 7.490 0.082 RESID 12 (D): N 127.321 127.321 127.551 -0.230 RESID 12 (D): HA 5.136 5.136 4.446 0.691 RESID 12 (D): C 173.250 173.250 175.399 -2.149 RESID 12 (D): CA 54.939 54.939 54.695 0.244 RESID 12 (D): CB 41.760 41.760 40.807 0.953 RESID 12 (D): H 8.610 8.610 8.700 -0.090 RESID 13 (V): N 115.580 115.580 115.168 0.412 RESID 13 (V): HA 5.002 5.002 4.756 0.246 RESID 13 (V): C 174.516 174.516 174.322 0.194 RESID 13 (V): CA 58.807 58.807 59.346 -0.539 RESID 13 (V): CB 36.367 36.367 35.561 0.806 RESID 13 (V): H 8.766 8.766 8.464 0.302 RESID 14 (S): N 115.027 115.027 115.586 -0.559 RESID 14 (S): HA 5.343 5.343 4.859 0.484 RESID 14 (S): C 173.422 173.422 173.102 0.320 RESID 14 (S): CA 57.514 57.514 57.701 -0.187 RESID 14 (S): CB 64.921 64.921 64.395 0.526 RESID 14 (S): H 8.811 8.811 8.558 0.253 RESID 15 (A): N 125.480 125.480 128.985 -3.505 RESID 15 (A): HA 5.149 5.149 5.297 -0.148 RESID 15 (A): C 175.845 175.845 175.978 -0.133 RESID 15 (A): CA 50.674 50.674 49.704 0.970 RESID 15 (A): CB 23.037 23.037 21.206 1.831 RESID 15 (A): H 9.245 9.245 8.851 0.394 RESID 16 (K): N 123.289 123.289 125.426 -2.137 RESID 16 (K): HA 4.058 4.058 4.660 -0.602 RESID 16 (K): C 175.747 175.747 175.319 0.428 RESID 16 (K): CA 56.763 56.763 56.878 -0.115 RESID 16 (K): CB 32.022 32.022 32.776 -0.754 RESID 16 (K): H 8.784 8.784 8.651 0.133 RESID 17 (Y): N 127.536 127.536 124.081 3.455 RESID 17 (Y): HA 4.459 4.459 4.828 -0.369 RESID 17 (Y): C 175.738 175.738 174.903 0.835 RESID 17 (Y): CA 57.345 57.345 57.166 0.179 RESID 17 (Y): CB 40.396 40.396 41.225 -0.829 RESID 17 (Y): H 8.920 8.920 8.554 0.366 RESID 18 (R): N 125.391 125.391 125.451 -0.060 RESID 18 (R): HA 3.540 3.540 4.094 -0.554 RESID 18 (R): CA 56.973 56.973 57.094 -0.121 RESID 18 (R): CB 27.470 27.470 28.407 -0.937 RESID 18 (R): H 8.862 8.862 9.429 -0.567 RESID 19 (G): N 103.803 103.803 103.341 0.462 RESID 19 (G): C 173.241 173.241 173.040 0.201 RESID 19 (G): CA 45.555 45.555 44.689 0.866 RESID 19 (G): H 8.421 8.421 8.309 0.112 RESID 20 (A): N 123.345 123.345 123.001 0.344 RESID 20 (A): HA 4.679 4.679 4.391 0.288 RESID 20 (A): C 175.925 175.925 174.812 1.113 RESID 20 (A): CA 50.596 50.596 50.464 0.132 RESID 20 (A): CB 21.842 21.842 20.947 0.895 RESID 20 (A): H 7.628 7.628 7.071 0.557 RESID 21 (F): N 120.481 120.481 119.227 1.254 RESID 21 (F): HA 4.683 4.683 5.255 -0.572 RESID 21 (F): C 176.534 176.534 174.841 1.693 RESID 21 (F): CA 59.640 59.640 54.840 4.801 RESID 21 (F): CB 39.526 39.526 39.224 0.302 RESID 21 (F): H 8.825 8.825 7.359 1.466 RESID 22 (C): N 123.407 123.407 123.060 0.347 RESID 22 (C): HA 4.933 4.933 4.702 0.231 RESID 22 (C): C 173.442 173.442 174.329 -0.887 RESID 22 (C): CA 57.948 57.948 56.707 1.241 RESID 22 (C): CB 31.796 31.796 32.172 -0.376 RESID 22 (C): H 9.190 9.190 8.915 0.275 RESID 23 (E): N 122.584 122.584 125.045 -2.461 RESID 23 (E): HA 4.669 4.669 4.156 0.513 RESID 23 (E): C 175.777 175.777 175.234 0.543 RESID 23 (E): CA 57.336 57.336 58.495 -1.159 RESID 23 (E): CB 30.404 30.404 30.242 0.162 RESID 23 (E): H 8.859 8.859 9.021 -0.162 RESID 24 (A): N 124.260 124.260 127.800 -3.540 RESID 24 (A): HA 4.774 4.774 5.335 -0.561 RESID 24 (A): C 175.597 175.597 175.229 0.368 RESID 24 (A): CA 50.732 50.732 50.666 0.065 RESID 24 (A): CB 23.122 23.122 23.423 -0.301 RESID 24 (A): H 9.028 9.028 9.140 -0.112 RESID 25 (K): N 117.881 117.881 124.004 -6.123 RESID 25 (K): HA 5.198 5.198 4.731 0.467 RESID 25 (K): C 177.312 177.312 176.276 1.036 RESID 25 (K): CA 54.473 54.473 53.578 0.895 RESID 25 (K): CB 36.623 36.623 33.736 2.886 RESID 25 (K): H 7.775 7.775 8.096 -0.321 RESID 26 (I): N 121.381 121.381 128.874 -7.493 RESID 26 (I): HA 3.931 3.931 4.002 -0.071 RESID 26 (I): C 175.564 175.564 175.558 0.006 RESID 26 (I): CA 63.218 63.218 62.940 0.278 RESID 26 (I): CB 37.161 37.161 36.773 0.388 RESID 26 (I): H 8.263 8.263 8.594 -0.331 RESID 27 (K): N 133.622 133.622 129.200 4.422 RESID 27 (K): HA 4.507 4.507 4.409 0.098 RESID 27 (K): C 175.345 175.345 176.307 -0.962 RESID 27 (K): CA 57.910 57.910 56.893 1.017 RESID 27 (K): CB 35.390 35.390 33.742 1.648 RESID 27 (K): H 9.789 9.789 9.230 0.559 RESID 28 (T): N 111.411 111.411 115.400 -3.989 RESID 28 (T): HA 4.619 4.619 4.662 -0.043 RESID 28 (T): C 172.160 172.160 172.780 -0.620 RESID 28 (T): CA 61.408 61.408 61.131 0.277 RESID 28 (T): CB 72.257 72.257 71.817 0.440 RESID 28 (T): H 7.752 7.752 7.909 -0.157 RESID 29 (V): N 124.542 124.542 122.605 1.937 RESID 29 (V): HA 4.519 4.519 5.110 -0.591 RESID 29 (V): C 175.001 175.001 174.968 0.033 RESID 29 (V): CA 61.426 61.426 61.548 -0.123 RESID 29 (V): CB 35.360 35.360 34.996 0.364 RESID 29 (V): H 8.951 8.951 8.631 0.320 RESID 30 (K): N 130.131 130.131 129.295 0.836 RESID 30 (K): HA 4.634 4.634 4.711 -0.077 RESID 30 (K): C 175.253 175.253 175.386 -0.133 RESID 30 (K): CA 54.549 54.549 54.796 -0.247 RESID 30 (K): CB 32.410 32.410 34.449 -2.039 RESID 30 (K): H 8.570 8.570 8.425 0.145 RESID 31 (R): N 127.465 127.465 123.661 3.804 RESID 31 (R): HA 4.017 4.017 4.251 -0.234 RESID 31 (R): C 176.421 176.421 175.103 1.318 RESID 31 (R): CA 56.724 56.724 57.495 -0.771 RESID 31 (R): CB 31.226 31.226 30.335 0.891 RESID 31 (R): H 8.595 8.595 8.581 0.014 RESID 32 (L): N 131.059 131.059 122.505 8.554 RESID 32 (L): HA 4.359 4.359 4.572 -0.213 RESID 32 (L): C 173.077 173.077 175.565 -2.488 RESID 32 (L): CA 56.637 56.637 52.395 4.242 RESID 32 (L): CB 43.333 43.333 44.878 -1.545 RESID 32 (L): H 8.616 8.616 7.377 1.239 RESID 33 (V): N 127.121 127.121 113.739 13.382 RESID 33 (V): HA 4.791 4.791 4.359 0.432 RESID 33 (V): C 175.123 175.123 174.918 0.205 RESID 33 (V): CA 60.656 60.656 60.694 -0.038 RESID 33 (V): CB 34.205 34.205 32.444 1.761 RESID 33 (V): H 9.038 9.038 8.469 0.569 RESID 34 (K): N 125.690 125.690 128.375 -2.685 RESID 34 (K): HA 4.660 4.660 4.512 0.148 RESID 34 (K): C 175.669 175.669 175.710 -0.041 RESID 34 (K): CA 55.187 55.187 55.503 -0.316 RESID 34 (K): CB 33.157 33.157 31.572 1.585 RESID 34 (K): H 8.960 8.960 8.955 0.005 RESID 35 (V): N 127.084 127.084 126.892 0.192 RESID 35 (V): HA 4.491 4.491 4.331 0.160 RESID 35 (V): C 174.080 174.080 175.487 -1.407 RESID 35 (V): CA 61.135 61.135 62.264 -1.129 RESID 35 (V): CB 33.020 33.020 32.366 0.654 RESID 35 (V): H 9.319 9.319 9.179 0.140 RESID 36 (K): N 129.421 129.421 129.016 0.405 RESID 36 (K): HA 5.168 5.168 4.643 0.525 RESID 36 (K): C 176.206 176.206 175.658 0.548 RESID 36 (K): CA 55.380 55.380 55.817 -0.437 RESID 36 (K): CB 34.432 34.432 33.840 0.592 RESID 36 (K): H 8.975 8.975 9.046 -0.071 RESID 37 (V): N 120.090 120.090 120.887 -0.797 RESID 37 (V): HA 5.317 5.317 5.286 0.031 RESID 37 (V): C 173.716 173.716 173.814 -0.098 RESID 37 (V): CA 58.133 58.133 58.775 -0.642 RESID 37 (V): CB 35.047 35.047 35.326 -0.279 RESID 37 (V): H 9.242 9.242 8.999 0.243 RESID 38 (L): N 123.377 123.377 124.052 -0.675 RESID 38 (L): HA 4.953 4.953 5.224 -0.271 RESID 38 (L): C 177.236 177.236 175.512 1.724 RESID 38 (L): CA 53.150 53.150 53.046 0.104 RESID 38 (L): CB 43.907 43.907 44.419 -0.512 RESID 38 (L): H 8.949 8.949 8.822 0.127 RESID 39 (L): N 127.652 127.652 129.812 -2.160 RESID 39 (L): HA 4.376 4.376 4.199 0.177 RESID 39 (L): C 177.898 177.898 177.426 0.472 RESID 39 (L): CA 55.332 55.332 55.228 0.104 RESID 39 (L): CB 40.695 40.695 40.977 -0.282 RESID 39 (L): H 9.341 9.341 8.950 0.392 RESID 40 (K): N 124.530 124.530 125.499 -0.969 RESID 40 (K): HA 4.022 4.022 3.990 0.032 RESID 40 (K): C 179.076 179.076 178.164 0.912 RESID 40 (K): CA 58.786 58.786 58.633 0.153 RESID 40 (K): CB 32.793 32.793 32.253 0.540 RESID 40 (K): H 8.173 8.173 8.553 -0.380 RESID 41 (Q): N 116.335 116.335 119.224 -2.889 RESID 41 (Q): HA 4.078 4.078 4.248 -0.170 RESID 41 (Q): C 177.007 177.007 177.439 -0.432 RESID 41 (Q): CA 58.678 58.678 57.910 0.768 RESID 41 (Q): CB 28.351 28.351 28.909 -0.558 RESID 41 (Q): H 9.138 9.138 8.043 1.095 RESID 42 (D): N 113.539 113.539 118.091 -4.552 RESID 42 (D): HA 4.683 4.683 4.557 0.126 RESID 42 (D): C 175.950 175.950 175.734 0.216 RESID 42 (D): CA 53.303 53.303 54.577 -1.274 RESID 42 (D): CB 41.909 41.909 40.877 1.032 RESID 42 (D): H 7.208 7.208 8.311 -1.103 RESID 43 (N): N 115.502 115.502 114.260 1.242 RESID 43 (N): HA 4.483 4.483 4.478 0.005 RESID 43 (N): C 174.656 174.656 174.265 0.391 RESID 43 (N): CA 54.722 54.722 54.154 0.568 RESID 43 (N): CB 38.143 38.143 37.136 1.007 RESID 43 (N): H 8.179 8.179 8.044 0.135 RESID 44 (T): N 109.395 109.395 107.740 1.655 RESID 44 (T): HA 4.530 4.530 4.377 0.153 RESID 44 (T): C 173.736 173.736 174.381 -0.645 RESID 44 (T): CA 61.091 61.091 61.541 -0.450 RESID 44 (T): CB 71.334 71.334 70.363 0.971 RESID 44 (T): H 7.697 7.697 7.497 0.200 RESID 45 (T): N 114.476 114.476 114.223 0.253 RESID 45 (T): HA 5.573 5.573 5.189 0.384 RESID 45 (T): C 175.019 175.019 173.264 1.755 RESID 45 (T): CA 60.827 60.827 61.363 -0.536 RESID 45 (T): CB 71.075 71.075 72.387 -1.312 RESID 45 (T): H 8.395 8.395 8.053 0.342 RESID 46 (Q): N 122.621 122.621 122.519 0.102 RESID 46 (Q): HA 4.631 4.631 4.524 0.107 RESID 46 (Q): C 172.975 172.975 173.721 -0.746 RESID 46 (Q): CA 54.370 54.370 56.156 -1.786 RESID 46 (Q): CB 32.553 32.553 32.414 0.139 RESID 46 (Q): H 8.816 8.816 8.845 -0.029 RESID 47 (L): N 125.035 125.035 127.364 -2.329 RESID 47 (L): HA 5.190 5.190 5.036 0.154 RESID 47 (L): C 176.525 176.525 175.092 1.433 RESID 47 (L): CA 53.818 53.818 53.869 -0.051 RESID 47 (L): CB 43.173 43.173 43.106 0.067 RESID 47 (L): H 8.578 8.578 8.510 0.068 RESID 48 (V): N 120.214 120.214 121.030 -0.816 RESID 48 (V): HA 4.839 4.839 4.633 0.206 RESID 48 (V): C 174.721 174.721 174.344 0.377 RESID 48 (V): CA 58.835 58.835 59.262 -0.427 RESID 48 (V): CB 35.456 35.456 36.167 -0.711 RESID 48 (V): H 9.217 9.217 8.308 0.909 RESID 49 (Q): N 118.650 118.650 118.564 0.086 RESID 49 (Q): HA 5.185 5.185 4.270 0.915 RESID 49 (Q): C 177.905 177.905 176.549 1.356 RESID 49 (Q): CA 54.900 54.900 56.486 -1.586 RESID 49 (Q): CB 30.656 30.656 29.504 1.152 RESID 49 (Q): H 8.352 8.352 8.456 -0.104 RESID 50 (D): N 119.627 119.627 119.161 0.466 RESID 50 (D): HA 3.992 3.992 4.403 -0.411 RESID 50 (D): C 176.538 176.538 176.513 0.025 RESID 50 (D): CA 57.977 57.977 56.013 1.964 RESID 50 (D): CB 40.901 40.901 40.757 0.144 RESID 50 (D): H 8.740 8.740 8.434 0.306 RESID 51 (D): N 116.688 116.688 118.146 -1.458 RESID 51 (D): HA 4.560 4.560 4.521 0.039 RESID 51 (D): C 177.172 177.172 177.991 -0.819 RESID 51 (D): CA 55.237 55.237 56.649 -1.412 RESID 51 (D): CB 39.358 39.358 40.744 -1.386 RESID 51 (D): H 8.275 8.275 8.648 -0.373 RESID 52 (Q): N 117.840 117.840 117.905 -0.065 RESID 52 (Q): HA 4.450 4.450 4.326 0.124 RESID 52 (Q): C 174.622 174.622 176.710 -2.088 RESID 52 (Q): CA 55.221 55.221 57.586 -2.365 RESID 52 (Q): CB 29.899 29.899 29.395 0.504 RESID 52 (Q): H 8.115 8.115 8.152 -0.037 RESID 53 (V): N 118.882 118.882 119.051 -0.169 RESID 53 (V): HA 4.597 4.597 4.761 -0.164 RESID 53 (V): C 174.935 174.935 175.410 -0.475 RESID 53 (V): CA 61.655 61.655 61.437 0.218 RESID 53 (V): CB 33.940 33.940 33.836 0.104 RESID 53 (V): H 7.610 7.610 7.365 0.245 RESID 54 (K): N 128.246 128.246 124.855 3.391 RESID 54 (K): HA 4.731 4.731 4.677 0.054 RESID 54 (K): C 175.345 175.345 175.893 -0.548 RESID 54 (K): CA 55.359 55.359 54.572 0.787 RESID 54 (K): CB 33.828 33.828 34.890 -1.062 RESID 54 (K): H 9.315 9.315 9.064 0.251 RESID 55 (G): N 116.407 116.407 109.214 7.193 RESID 55 (G): C 178.270 178.270 171.940 6.330 RESID 55 (G): CA 43.534 43.534 43.865 -0.331 RESID 55 (G): H 8.407 8.407 8.249 0.158 RESID 56 (P): HA 4.273 4.273 4.348 -0.075 RESID 56 (P): C 175.591 175.591 176.508 -0.917 RESID 56 (P): CA 62.441 62.441 62.772 -0.331 RESID 56 (P): CB 32.222 32.222 32.255 -0.033 RESID 57 (L): N 119.970 119.970 122.145 -2.175 RESID 57 (L): HA 4.270 4.270 4.577 -0.307 RESID 57 (L): C 175.091 175.091 175.821 -0.730 RESID 57 (L): CA 52.372 52.372 53.552 -1.180 RESID 57 (L): CB 39.873 39.873 39.841 0.032 RESID 57 (L): H 8.168 8.168 8.295 -0.127 RESID 58 (R): N 123.115 123.115 123.053 0.062 RESID 58 (R): HA 4.490 4.490 4.550 -0.060 RESID 58 (R): C 174.954 174.954 174.926 0.028 RESID 58 (R): CA 54.351 54.351 54.696 -0.345 RESID 58 (R): CB 33.535 33.535 34.158 -0.623 RESID 58 (R): H 7.273 7.273 7.828 -0.555 RESID 59 (V): N 125.715 125.715 125.737 -0.022 RESID 59 (V): HA 3.262 3.262 3.711 -0.449 RESID 59 (V): C 177.394 177.394 176.617 0.777 RESID 59 (V): CA 66.212 66.212 64.898 1.314 RESID 59 (V): CB 30.977 30.977 31.619 -0.642 RESID 59 (V): H 9.002 9.002 8.697 0.305 RESID 60 (G): N 116.635 116.635 115.884 0.751 RESID 60 (G): C 173.529 173.529 173.579 -0.050 RESID 60 (G): CA 44.744 44.744 44.602 0.142 RESID 60 (G): H 9.127 9.127 8.875 0.252 RESID 61 (A): N 122.930 122.930 123.009 -0.079 RESID 61 (A): HA 4.298 4.298 4.657 -0.359 RESID 61 (A): C 176.220 176.220 175.954 0.266 RESID 61 (A): CA 52.556 52.556 50.538 2.018 RESID 61 (A): CB 20.509 20.509 21.110 -0.601 RESID 61 (A): H 7.979 7.979 8.249 -0.270 RESID 62 (I): N 120.945 120.945 121.476 -0.531 RESID 62 (I): HA 4.779 4.779 4.785 -0.006 RESID 62 (I): C 176.655 176.655 176.099 0.556 RESID 62 (I): CA 60.922 60.922 61.213 -0.291 RESID 62 (I): CB 37.380 37.380 37.914 -0.534 RESID 62 (I): H 8.031 8.031 8.434 -0.403 RESID 63 (V): N 121.115 121.115 125.080 -3.965 RESID 63 (V): HA 4.956 4.956 4.662 0.294 RESID 63 (V): C 174.534 174.534 174.184 0.350 RESID 63 (V): CA 58.974 58.974 58.940 0.034 RESID 63 (V): CB 35.771 35.771 34.565 1.206 RESID 63 (V): H 9.167 9.167 8.999 0.168 RESID 64 (E): N 117.558 117.558 119.565 -2.007 RESID 64 (E): HA 5.289 5.289 5.518 -0.229 RESID 64 (E): C 176.187 176.187 175.853 0.334 RESID 64 (E): CA 54.543 54.543 55.070 -0.527 RESID 64 (E): CB 33.620 33.620 32.579 1.041 RESID 64 (E): H 8.377 8.377 8.872 -0.495 RESID 65 (T): N 115.975 115.975 118.610 -2.635 RESID 65 (T): HA 5.450 5.450 4.934 0.516 RESID 65 (T): C 173.105 173.105 174.236 -1.131 RESID 65 (T): CA 59.430 59.430 60.112 -0.682 RESID 65 (T): CB 71.112 71.112 70.799 0.313 RESID 65 (T): H 9.359 9.359 8.946 0.413 RESID 66 (R): N 127.021 127.021 127.328 -0.307 RESID 66 (R): HA 4.152 4.152 3.077 1.075 RESID 66 (R): C 177.079 177.079 176.200 0.879 RESID 66 (R): CA 56.124 56.124 56.965 -0.841 RESID 66 (R): CB 30.922 30.922 30.558 0.364 RESID 66 (R): H 8.548 8.548 8.281 0.267 RESID 67 (T): N 117.840 117.840 115.262 2.578 RESID 67 (T): HA 4.632 4.632 4.707 -0.075 RESID 67 (T): C 177.214 177.214 174.961 2.253 RESID 67 (T): CA 60.808 60.808 59.460 1.348 RESID 67 (T): CB 70.595 70.595 71.932 -1.337 RESID 67 (T): H 8.534 8.534 8.425 0.109 RESID 68 (S): HA 3.956 3.956 4.109 -0.153 RESID 68 (S): C 175.134 175.134 175.488 -0.354 RESID 68 (S): CA 61.543 61.543 60.392 1.151 RESID 68 (S): CB 62.934 62.934 63.082 -0.148 RESID 69 (D): N 118.728 118.728 120.057 -1.329 RESID 69 (D): HA 4.650 4.650 4.528 0.122 RESID 69 (D): C 177.078 177.078 176.487 0.591 RESID 69 (D): CA 53.419 53.419 54.791 -1.372 RESID 69 (D): CB 40.220 40.220 40.819 -0.599 RESID 69 (D): H 7.901 7.901 8.289 -0.388 RESID 70 (G): N 108.573 108.573 105.454 3.119 RESID 70 (G): C 174.047 174.047 174.708 -0.661 RESID 70 (G): CA 45.067 45.067 44.874 0.193 RESID 70 (G): H 8.142 8.142 7.565 0.577 RESID 71 (S): N 117.024 117.024 116.483 0.541 RESID 71 (S): HA 4.469 4.469 4.629 -0.160 RESID 71 (S): C 173.326 173.326 173.145 0.181 RESID 71 (S): CA 57.966 57.966 57.976 -0.010 RESID 71 (S): CB 64.150 64.150 64.247 -0.097 RESID 71 (S): H 7.995 7.995 7.604 0.391 RESID 72 (F): N 120.403 120.403 117.884 2.519 RESID 72 (F): HA 5.276 5.276 5.089 0.187 RESID 72 (F): C 176.392 176.392 175.648 0.744 RESID 72 (F): CA 57.829 57.829 57.518 0.311 RESID 72 (F): CB 41.489 41.489 42.946 -1.457 RESID 72 (F): H 8.827 8.827 8.292 0.535 RESID 73 (Q): N 119.800 119.800 121.801 -2.001 RESID 73 (Q): HA 4.887 4.887 4.735 0.152 RESID 73 (Q): C 174.916 174.916 174.256 0.660 RESID 73 (Q): CA 53.657 53.657 54.128 -0.471 RESID 73 (Q): CB 32.657 32.657 33.386 -0.729 RESID 73 (Q): H 9.081 9.081 8.962 0.119 RESID 74 (E): N 122.621 122.621 125.515 -2.894 RESID 74 (E): HA 4.773 4.773 4.665 0.108 RESID 74 (E): C 176.401 176.401 175.258 1.143 RESID 74 (E): CA 57.412 57.412 56.852 0.560 RESID 74 (E): CB 31.253 31.253 30.253 1.000 RESID 74 (E): H 8.825 8.825 8.855 -0.030 RESID 75 (A): N 127.763 127.763 128.389 -0.626 RESID 75 (A): HA 5.175 5.175 4.857 0.318 RESID 75 (A): C 174.160 174.160 175.094 -0.934 RESID 75 (A): CA 50.978 50.978 50.081 0.897 RESID 75 (A): CB 24.503 24.503 23.182 1.321 RESID 75 (A): H 9.324 9.324 9.175 0.149 RESID 76 (I): N 118.335 118.335 117.939 0.396 RESID 76 (I): HA 5.222 5.222 5.041 0.181 RESID 76 (I): C 177.150 177.150 175.968 1.182 RESID 76 (I): CA 59.117 59.117 59.606 -0.489 RESID 76 (I): CB 41.890 41.890 40.919 0.971 RESID 76 (I): H 8.649 8.649 7.935 0.714 RESID 77 (I): N 124.619 124.619 125.161 -0.542 RESID 77 (I): HA 4.098 4.098 4.440 -0.342 RESID 77 (I): C 176.739 176.739 176.554 0.185 RESID 77 (I): CA 63.987 63.987 62.546 1.441 RESID 77 (I): CB 37.024 37.024 37.929 -0.905 RESID 77 (I): H 8.349 8.349 9.154 -0.805 RESID 78 (S): N 126.780 126.780 123.895 2.885 RESID 78 (S): HA 4.699 4.699 4.586 0.113 RESID 78 (S): C 174.118 174.118 173.934 0.184 RESID 78 (S): CA 58.907 58.907 57.990 0.917 RESID 78 (S): CB 64.727 64.727 64.032 0.695 RESID 78 (S): H 9.710 9.710 9.227 0.483 RESID 79 (K): N 121.177 121.177 119.874 1.303 RESID 79 (K): HA 4.382 4.382 4.493 -0.111 RESID 79 (K): C 173.010 173.010 173.969 -0.959 RESID 79 (K): CA 56.673 56.673 56.109 0.564 RESID 79 (K): CB 36.865 36.865 36.490 0.375 RESID 79 (K): H 7.868 7.868 7.479 0.389 RESID 80 (L): N 125.102 125.102 120.895 4.207 RESID 80 (L): HA 5.026 5.026 5.142 -0.116 RESID 80 (L): C 175.819 175.819 176.124 -0.305 RESID 80 (L): CA 54.106 54.106 54.819 -0.713 RESID 80 (L): CB 45.553 45.553 43.713 1.840 RESID 80 (L): H 8.692 8.692 8.612 0.080 RESID 81 (T): N 118.106 118.106 122.187 -4.081 RESID 81 (T): HA 4.546 4.546 4.506 0.040 RESID 81 (T): C 173.018 173.018 173.386 -0.368 RESID 81 (T): CA 61.754 61.754 61.083 0.671 RESID 81 (T): CB 71.851 71.851 70.070 1.781 RESID 81 (T): H 8.750 8.750 9.135 -0.385 RESID 82 (D): N 126.599 126.599 127.799 -1.200 RESID 82 (D): HA 4.840 4.840 4.542 0.298 RESID 82 (D): CA 54.829 54.829 54.385 0.444 RESID 82 (D): CB 39.634 39.634 40.742 -1.108 RESID 82 (D): H 9.339 9.339 8.692 0.647 RESID 83 (A): N 136.152 136.152 125.290 10.862 RESID 83 (A): HA 4.680 4.680 4.800 -0.120 RESID 83 (A): C 176.560 176.560 175.558 1.002 RESID 83 (A): CA 50.776 50.776 51.145 -0.369 RESID 83 (A): CB 18.906 18.906 21.240 -2.334 RESID 83 (A): H 9.113 9.113 8.483 0.630 RESID 84 (S): N 116.369 116.369 110.987 5.382 RESID 84 (S): HA 4.475 4.475 4.476 -0.001 RESID 84 (S): C 173.808 173.808 172.209 1.599 RESID 84 (S): CA 59.766 59.766 58.166 1.600 RESID 84 (S): CB 63.351 63.351 64.486 -1.135 RESID 84 (S): H 8.317 8.317 7.823 0.494 RESID 85 (W): N 119.723 119.723 122.093 -2.370 RESID 85 (W): HA 4.799 4.799 4.500 0.299 RESID 85 (W): C 175.608 175.608 174.370 1.238 RESID 85 (W): CA 56.558 56.558 56.081 0.477 RESID 85 (W): CB 31.865 31.865 32.301 -0.436 RESID 85 (W): H 8.077 8.077 7.878 0.199 RESID 86 (Y): N 124.309 124.309 124.138 0.171 RESID 86 (Y): HA 4.992 4.992 5.632 -0.640 RESID 86 (Y): CA 57.639 57.639 55.548 2.091 RESID 86 (Y): CB 40.742 40.742 39.813 0.929 RESID 86 (Y): H 9.610 9.610 8.344 1.266 RESID 87 (T): N 122.657 122.657 120.724 1.933 RESID 87 (T): HA 5.310 5.310 5.101 0.209 RESID 87 (T): C 174.290 174.290 173.619 0.671 RESID 87 (T): CA 62.660 62.660 61.950 0.710 RESID 87 (T): CB 68.822 68.822 69.566 -0.744 RESID 87 (T): H 9.325 9.325 8.956 0.369 RESID 88 (V): N 123.613 123.613 123.242 0.371 RESID 88 (V): HA 5.083 5.083 5.264 -0.181 RESID 88 (V): C 172.726 172.726 173.900 -1.174 RESID 88 (V): CA 58.071 58.071 58.769 -0.698 RESID 88 (V): CB 33.404 33.404 34.644 -1.240 RESID 88 (V): H 9.442 9.442 9.017 0.425 RESID 89 (V): N 119.286 119.286 119.603 -0.317 RESID 89 (V): HA 4.918 4.918 4.855 0.063 RESID 89 (V): C 176.176 176.176 177.239 -1.063 RESID 89 (V): CA 59.360 59.360 60.586 -1.226 RESID 89 (V): CB 34.782 34.782 32.965 1.817 RESID 89 (V): H 8.435 8.435 7.948 0.487 RESID 90 (F): N 127.934 127.934 126.743 1.191 RESID 90 (F): HA 4.747 4.747 4.795 -0.048 RESID 90 (F): C 177.731 177.731 177.449 0.282 RESID 90 (F): CA 58.065 58.065 56.746 1.319 RESID 90 (F): CB 40.317 40.317 38.877 1.440 RESID 90 (F): H 8.735 8.735 8.842 -0.107 RESID 91 (D): N 121.603 121.603 118.763 2.840 RESID 91 (D): HA 4.357 4.357 4.509 -0.152 RESID 91 (D): CA 57.471 57.471 56.386 1.085 RESID 91 (D): CB 40.659 40.659 40.713 -0.054 RESID 91 (D): H 9.276 9.276 8.766 0.510 RESID 92 (D): N 116.273 116.273 117.810 -1.537 RESID 92 (D): HA 4.574 4.574 4.708 -0.134 RESID 92 (D): C 177.618 177.618 177.011 0.607 RESID 92 (D): CA 53.476 53.476 54.548 -1.072 RESID 92 (D): CB 40.128 40.128 41.173 -1.045 RESID 92 (D): H 8.018 8.018 8.441 -0.423 RESID 93 (G): N 109.042 109.042 107.043 1.999 RESID 93 (G): C 174.406 174.406 173.070 1.336 RESID 93 (G): CA 45.053 45.053 44.824 0.229 RESID 93 (G): H 8.347 8.347 7.580 0.767 RESID 94 (D): N 123.182 123.182 119.006 4.176 RESID 94 (D): HA 4.702 4.702 4.586 0.116 RESID 94 (D): C 174.620 174.620 174.989 -0.369 RESID 94 (D): CA 54.745 54.745 53.108 1.637 RESID 94 (D): CB 41.303 41.303 41.106 0.197 RESID 94 (D): H 8.274 8.274 8.063 0.211 RESID 95 (E): N 118.149 118.149 120.143 -1.994 RESID 95 (E): HA 5.786 5.786 5.151 0.635 RESID 95 (E): C 177.640 177.640 175.722 1.918 RESID 95 (E): CA 54.231 54.231 54.685 -0.454 RESID 95 (E): CB 33.865 33.865 31.108 2.757 RESID 95 (E): H 8.387 8.387 8.438 -0.051 RESID 96 (R): N 119.834 119.834 122.220 -2.386 RESID 96 (R): HA 4.865 4.865 4.610 0.255 RESID 96 (R): C 174.721 174.721 174.731 -0.010 RESID 96 (R): CA 54.026 54.026 53.971 0.055 RESID 96 (R): CB 35.178 35.178 34.296 0.882 RESID 96 (R): H 8.519 8.519 9.063 -0.544 RESID 97 (T): N 120.385 120.385 117.195 3.190 RESID 97 (T): HA 5.441 5.441 5.297 0.144 RESID 97 (T): C 174.023 174.023 174.174 -0.151 RESID 97 (T): CA 62.804 62.804 61.619 1.185 RESID 97 (T): CB 69.487 69.487 69.139 0.348 RESID 97 (T): H 9.008 9.008 8.387 0.621 RESID 98 (L): N 128.226 128.226 126.694 1.532 RESID 98 (L): HA 5.190 5.190 5.117 0.073 RESID 98 (L): C 175.844 175.844 175.908 -0.064 RESID 98 (L): CA 53.907 53.907 52.552 1.355 RESID 98 (L): CB 47.907 47.907 46.120 1.787 RESID 98 (L): H 9.703 9.703 9.317 0.386 RESID 99 (R): N 118.418 118.418 119.570 -1.152 RESID 99 (R): HA 4.618 4.618 4.824 -0.206 RESID 99 (R): C 178.108 178.108 177.677 0.431 RESID 99 (R): CA 53.416 53.416 54.873 -1.457 RESID 99 (R): CB 31.262 31.262 31.692 -0.430 RESID 99 (R): H 8.681 8.681 8.837 -0.156 RESID 100 (R): N 120.566 120.566 117.628 2.938 RESID 100 (R): HA 3.835 3.835 4.251 -0.416 RESID 100 (R): C 177.729 177.729 176.792 0.937 RESID 100 (R): CA 57.899 57.899 57.691 0.207 RESID 100 (R): CB 30.214 30.214 29.428 0.786 RESID 100 (R): H 9.952 9.952 8.952 1.000 RESID 101 (T): N 102.896 102.896 106.444 -3.548 RESID 101 (T): HA 4.283 4.283 4.142 0.141 RESID 101 (T): C 176.169 176.169 175.315 0.854 RESID 101 (T): CA 62.961 62.961 64.343 -1.382 RESID 101 (T): CB 68.563 68.563 68.976 -0.413 RESID 101 (T): H 7.420 7.420 7.775 -0.355 RESID 102 (S): N 116.855 116.855 117.377 -0.522 RESID 102 (S): HA 4.762 4.762 5.152 -0.390 RESID 102 (S): C 171.856 171.856 173.160 -1.304 RESID 102 (S): CA 59.275 59.275 58.963 0.312 RESID 102 (S): CB 64.945 64.945 62.967 1.978 RESID 102 (S): H 7.882 7.882 7.813 0.069 RESID 103 (L): N 119.286 119.286 116.847 2.439 RESID 103 (L): HA 5.201 5.201 4.972 0.229 RESID 103 (L): C 175.980 175.980 176.157 -0.177 RESID 103 (L): CA 53.449 53.449 53.620 -0.171 RESID 103 (L): CB 44.727 44.727 45.718 -0.991 RESID 103 (L): H 7.947 7.947 7.354 0.593 RESID 104 (C): N 118.960 118.960 117.727 1.233 RESID 104 (C): HA 4.819 4.819 4.443 0.376 RESID 104 (C): C 174.284 174.284 175.335 -1.051 RESID 104 (C): CA 57.106 57.106 59.728 -2.622 RESID 104 (C): CB 29.803 29.803 29.349 0.454 RESID 104 (C): H 8.863 8.863 8.686 0.177 RESID 105 (L): N 125.715 125.715 119.151 6.564 RESID 105 (L): HA 4.404 4.404 3.947 0.457 RESID 105 (L): CA 55.000 55.000 55.074 -0.074 RESID 105 (L): CB 41.900 41.900 40.905 0.995 RESID 105 (L): H 8.968 8.968 8.531 0.437 RESID 106 (K): HA 4.301 4.301 4.077 0.224 RESID 106 (K): C 177.339 177.339 175.336 2.003 RESID 106 (K): CA 57.712 57.712 56.901 0.811 RESID 106 (K): CB 32.441 32.441 31.970 0.471 RESID 107 (G): N 111.957 111.957 105.306 6.651 RESID 107 (G): C 174.140 174.140 173.052 1.088 RESID 107 (G): CA 45.157 45.157 44.685 0.472 RESID 107 (G): H 8.643 8.643 7.462 1.181 RESID 108 (E): N 120.090 120.090 124.132 -4.042 RESID 108 (E): HA 4.318 4.318 4.686 -0.368 RESID 108 (E): C 176.354 176.354 175.739 0.615 RESID 108 (E): CA 56.101 56.101 55.913 0.188 RESID 108 (E): CB 30.579 30.579 30.890 -0.310 RESID 108 (E): H 8.158 8.158 8.260 -0.102 RESID 109 (R): N 122.003 122.003 118.930 3.073 RESID 109 (R): C 175.731 175.731 177.623 -1.892 RESID 109 (R): CA 55.916 55.916 57.110 -1.194 RESID 109 (R): CB 30.635 30.635 31.765 -1.130 RESID 109 (R): H 8.510 8.510 8.674 -0.164 RESID 111 (F): HA 4.571 4.571 4.659 -0.088 RESID 111 (F): C 175.276 175.276 174.472 0.804 RESID 111 (F): CA 57.593 57.593 55.411 2.182 RESID 111 (F): CB 39.744 39.744 37.517 2.228 RESID 112 (A): N 125.996 125.996 124.023 1.973 RESID 112 (A): HA 4.303 4.303 4.158 0.145 RESID 112 (A): C 177.575 177.575 177.167 0.408 RESID 112 (A): CA 52.392 52.392 51.952 0.440 RESID 112 (A): CB 19.520 19.520 19.502 0.018 RESID 112 (A): H 8.391 8.391 7.803 0.588 RESID 113 (E): N 120.399 120.399 120.935 -0.536 RESID 113 (E): HA 4.266 4.266 4.441 -0.175 RESID 113 (E): C 176.686 176.686 175.737 0.949 RESID 113 (E): CA 56.857 56.857 56.375 0.482 RESID 113 (E): CB 30.130 30.130 30.354 -0.224 RESID 113 (E): H 8.468 8.468 8.458 0.010 RESID 114 (S): HA 4.353 4.353 4.147 0.206 RESID 114 (S): C 174.525 174.525 173.661 0.864 RESID 114 (S): CA 58.492 58.492 59.042 -0.550 RESID 114 (S): CB 63.942 63.942 63.021 0.921 RESID 115 (E): N 122.896 122.896 121.315 1.581 RESID 115 (E): HA 4.373 4.373 4.286 0.087 RESID 115 (E): C 176.533 176.533 176.354 0.179 RESID 115 (E): CA 56.720 56.720 57.126 -0.406 RESID 115 (E): CB 30.489 30.489 30.574 -0.085 RESID 115 (E): H 8.501 8.501 8.569 -0.068 RESID 116 (T): N 115.874 115.874 117.726 -1.852 RESID 116 (T): HA 4.345 4.345 4.218 0.127 RESID 116 (T): C 174.303 174.303 175.765 -1.462 RESID 116 (T): CA 61.908 61.908 62.941 -1.032 RESID 116 (T): CB 69.782 69.782 69.614 0.168 RESID 116 (T): H 8.304 8.304 8.183 0.121 RESID 117 (L): N 125.712 125.712 123.791 1.921 RESID 117 (L): HA 4.360 4.360 4.298 0.062 RESID 117 (L): C 176.245 176.245 176.942 -0.697 RESID 117 (L): CA 54.957 54.957 55.206 -0.249 RESID 117 (L): CB 42.448 42.448 42.388 0.060 RESID 117 (L): H 8.453 8.453 8.313 0.140 N HA C CA CB H RESID 3 (E): 1.903 -0.031 ----- 0.544 -0.810 0.289 RESID 4 (P): ----- -0.128 ----- -0.150 0.359 ----- RESID 5 (A): ----- -0.654 -0.254 2.967 -2.402 ----- RESID 6 (Y): -6.117 -0.127 -0.958 -1.192 0.840 -0.886 RESID 7 (L): 0.762 0.219 -0.733 -2.622 0.389 0.948 RESID 8 (T): -5.368 0.503 3.594 -3.218 2.470 -0.827 RESID 9 (V): 0.433 -0.281 -0.063 0.325 -0.154 0.723 RESID 10 (G): -0.178 ----- 0.393 -0.800 ----- 0.798 RESID 11 (T): -2.036 0.655 0.301 3.704 -0.123 0.082 RESID 12 (D): -0.230 0.691 -2.149 0.244 0.953 -0.090 RESID 13 (V): 0.412 0.246 0.194 -0.539 0.806 0.302 RESID 14 (S): -0.559 0.484 0.320 -0.187 0.526 0.253 RESID 15 (A): -3.505 -0.148 -0.133 0.970 1.831 0.394 RESID 16 (K): -2.137 -0.602 0.428 -0.115 -0.754 0.133 RESID 17 (Y): 3.455 -0.369 0.835 0.179 -0.829 0.366 RESID 18 (R): -0.060 -0.554 ----- -0.121 -0.937 -0.567 RESID 19 (G): 0.462 ----- 0.201 0.866 ----- 0.112 RESID 20 (A): 0.344 0.288 1.113 0.132 0.895 0.557 RESID 21 (F): 1.254 -0.572 1.693 4.801 0.302 1.466 RESID 22 (C): 0.347 0.231 -0.887 1.241 -0.376 0.275 RESID 23 (E): -2.461 0.513 0.543 -1.159 0.162 -0.162 RESID 24 (A): -3.540 -0.561 0.368 0.065 -0.301 -0.112 RESID 25 (K): -6.123 0.467 1.036 0.895 2.886 -0.321 RESID 26 (I): -7.493 -0.071 0.006 0.278 0.388 -0.331 RESID 27 (K): 4.422 0.098 -0.962 1.017 1.648 0.559 RESID 28 (T): -3.989 -0.043 -0.620 0.277 0.440 -0.157 RESID 29 (V): 1.937 -0.591 0.033 -0.123 0.364 0.320 RESID 30 (K): 0.836 -0.077 -0.133 -0.247 -2.039 0.145 RESID 31 (R): 3.804 -0.234 1.318 -0.771 0.891 0.014 RESID 32 (L): 8.554 -0.213 -2.488 4.242 -1.545 1.239 RESID 33 (V): 13.382 0.432 0.205 -0.038 1.761 0.569 RESID 34 (K): -2.685 0.148 -0.041 -0.316 1.585 0.005 RESID 35 (V): 0.192 0.160 -1.407 -1.129 0.654 0.140 RESID 36 (K): 0.405 0.525 0.548 -0.437 0.592 -0.071 RESID 37 (V): -0.797 0.031 -0.098 -0.642 -0.279 0.243 RESID 38 (L): -0.675 -0.271 1.724 0.104 -0.512 0.127 RESID 39 (L): -2.160 0.177 0.472 0.104 -0.282 0.392 RESID 40 (K): -0.969 0.032 0.912 0.153 0.540 -0.380 RESID 41 (Q): -2.889 -0.170 -0.432 0.768 -0.558 1.095 RESID 42 (D): -4.552 0.126 0.216 -1.274 1.032 -1.103 RESID 43 (N): 1.242 0.005 0.391 0.568 1.007 0.135 RESID 44 (T): 1.655 0.153 -0.645 -0.450 0.971 0.200 RESID 45 (T): 0.253 0.384 1.755 -0.536 -1.312 0.342 RESID 46 (Q): 0.102 0.107 -0.746 -1.786 0.139 -0.029 RESID 47 (L): -2.329 0.154 1.433 -0.051 0.067 0.068 RESID 48 (V): -0.816 0.206 0.377 -0.427 -0.711 0.909 RESID 49 (Q): 0.086 0.915 1.356 -1.586 1.152 -0.104 RESID 50 (D): 0.466 -0.411 0.025 1.964 0.144 0.306 RESID 51 (D): -1.458 0.039 -0.819 -1.412 -1.386 -0.373 RESID 52 (Q): -0.065 0.124 -2.088 -2.365 0.504 -0.037 RESID 53 (V): -0.169 -0.164 -0.475 0.218 0.104 0.245 RESID 54 (K): 3.391 0.054 -0.548 0.787 -1.062 0.251 RESID 55 (G): 7.193 ----- 6.330 -0.331 ----- 0.158 RESID 56 (P): ----- -0.075 -0.917 -0.331 -0.033 ----- RESID 57 (L): -2.175 -0.307 -0.730 -1.180 0.032 -0.127 RESID 58 (R): 0.062 -0.060 0.028 -0.345 -0.623 -0.555 RESID 59 (V): -0.022 -0.449 0.777 1.314 -0.642 0.305 RESID 60 (G): 0.751 ----- -0.050 0.142 ----- 0.252 RESID 61 (A): -0.079 -0.359 0.266 2.018 -0.601 -0.270 RESID 62 (I): -0.531 -0.006 0.556 -0.291 -0.534 -0.403 RESID 63 (V): -3.965 0.294 0.350 0.034 1.206 0.168 RESID 64 (E): -2.007 -0.229 0.334 -0.527 1.041 -0.495 RESID 65 (T): -2.635 0.516 -1.131 -0.682 0.313 0.413 RESID 66 (R): -0.307 1.075 0.879 -0.841 0.364 0.267 RESID 67 (T): 2.578 -0.075 2.253 1.348 -1.337 0.109 RESID 68 (S): ----- -0.153 -0.354 1.151 -0.148 ----- RESID 69 (D): -1.329 0.122 0.591 -1.372 -0.599 -0.388 RESID 70 (G): 3.119 ----- -0.661 0.193 ----- 0.577 RESID 71 (S): 0.541 -0.160 0.181 -0.010 -0.097 0.391 RESID 72 (F): 2.519 0.187 0.744 0.311 -1.457 0.535 RESID 73 (Q): -2.001 0.152 0.660 -0.471 -0.729 0.119 RESID 74 (E): -2.894 0.108 1.143 0.560 1.000 -0.030 RESID 75 (A): -0.626 0.318 -0.934 0.897 1.321 0.149 RESID 76 (I): 0.396 0.181 1.182 -0.489 0.971 0.714 RESID 77 (I): -0.542 -0.342 0.185 1.441 -0.905 -0.805 RESID 78 (S): 2.885 0.113 0.184 0.917 0.695 0.483 RESID 79 (K): 1.303 -0.111 -0.959 0.564 0.375 0.389 RESID 80 (L): 4.207 -0.116 -0.305 -0.713 1.840 0.080 RESID 81 (T): -4.081 0.040 -0.368 0.671 1.781 -0.385 RESID 82 (D): -1.200 0.298 ----- 0.444 -1.108 0.647 RESID 83 (A): 10.862 -0.120 1.002 -0.369 -2.334 0.630 RESID 84 (S): 5.382 -0.001 1.599 1.600 -1.135 0.494 RESID 85 (W): -2.370 0.299 1.238 0.477 -0.436 0.199 RESID 86 (Y): 0.171 -0.640 ----- 2.091 0.929 1.266 RESID 87 (T): 1.933 0.209 0.671 0.710 -0.744 0.369 RESID 88 (V): 0.371 -0.181 -1.174 -0.698 -1.240 0.425 RESID 89 (V): -0.317 0.063 -1.063 -1.226 1.817 0.487 RESID 90 (F): 1.191 -0.048 0.282 1.319 1.440 -0.107 RESID 91 (D): 2.840 -0.152 ----- 1.085 -0.054 0.510 RESID 92 (D): -1.537 -0.134 0.607 -1.072 -1.045 -0.423 RESID 93 (G): 1.999 ----- 1.336 0.229 ----- 0.767 RESID 94 (D): 4.176 0.116 -0.369 1.637 0.197 0.211 RESID 95 (E): -1.994 0.635 1.918 -0.454 2.757 -0.051 RESID 96 (R): -2.386 0.255 -0.010 0.055 0.882 -0.544 RESID 97 (T): 3.190 0.144 -0.151 1.185 0.348 0.621 RESID 98 (L): 1.532 0.073 -0.064 1.355 1.787 0.386 RESID 99 (R): -1.152 -0.206 0.431 -1.457 -0.430 -0.156 RESID 100 (R): 2.938 -0.416 0.937 0.207 0.786 1.000 RESID 101 (T): -3.548 0.141 0.854 -1.382 -0.413 -0.355 RESID 102 (S): -0.522 -0.390 -1.304 0.312 1.978 0.069 RESID 103 (L): 2.439 0.229 -0.177 -0.171 -0.991 0.593 RESID 104 (C): 1.233 0.376 -1.051 -2.622 0.454 0.177 RESID 105 (L): 6.564 0.457 ----- -0.074 0.995 0.437 RESID 106 (K): ----- 0.224 2.003 0.811 0.471 ----- RESID 107 (G): 6.651 ----- 1.088 0.472 ----- 1.181 RESID 108 (E): -4.042 -0.368 0.615 0.188 -0.310 -0.102 RESID 109 (R): 3.073 ----- -1.892 -1.194 -1.130 -0.164 RESID 111 (F): ----- -0.088 0.804 2.182 2.228 ----- RESID 112 (A): 1.973 0.145 0.408 0.440 0.018 0.588 RESID 113 (E): -0.536 -0.175 0.949 0.482 -0.224 0.010 RESID 114 (S): ----- 0.206 0.864 -0.550 0.921 ----- RESID 115 (E): 1.581 0.087 0.179 -0.406 -0.085 -0.068 RESID 116 (T): -1.852 0.127 -1.462 -1.032 0.168 0.121 RESID 117 (L): 1.921 0.062 -0.697 -0.249 0.060 0.140 DATA CS_STAT_INFO N RMS: 3.237 ppm Count: 108 Average Difference: -0.286 +/- 3.239 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 119 Average Difference: -0.066 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.163 ppm Count: 108 Average Difference: -0.222 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 115 Average Difference: -0.106 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 1.069 ppm Count: 108 Average Difference: -0.177 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 108 Average Difference: -0.178 +/- 0.463 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 120.501 -1.663 RESID 2 (D): HA 4.584 4.584 4.833 -0.249 RESID 2 (D): C 175.880 175.880 175.189 0.691 RESID 2 (D): CA 54.177 54.177 53.799 0.378 RESID 2 (D): CB 41.137 41.137 41.584 -0.447 RESID 2 (D): H 8.255 8.255 8.445 -0.190 RESID 3 (E): N 121.777 121.777 119.768 2.009 RESID 3 (E): HA 4.569 4.569 4.731 -0.162 RESID 3 (E): CA 54.319 54.319 53.551 0.768 RESID 3 (E): CB 29.818 29.818 31.285 -1.467 RESID 3 (E): H 8.103 8.103 7.981 0.122 RESID 4 (P): HA 4.370 4.370 4.585 -0.215 RESID 4 (P): CA 63.576 63.576 63.531 0.045 RESID 4 (P): CB 32.205 32.205 30.747 1.458 RESID 5 (A): HA 4.038 4.038 4.521 -0.483 RESID 5 (A): C 175.544 175.544 176.275 -0.731 RESID 5 (A): CA 54.505 54.505 53.332 1.173 RESID 5 (A): CB 19.546 19.546 21.268 -1.722 RESID 6 (Y): N 107.946 107.946 112.898 -4.952 RESID 6 (Y): HA 4.647 4.647 4.801 -0.154 RESID 6 (Y): C 173.349 173.349 173.695 -0.346 RESID 6 (Y): CA 55.269 55.269 58.270 -3.001 RESID 6 (Y): CB 39.125 39.125 38.715 0.410 RESID 6 (Y): H 6.932 6.932 7.803 -0.871 RESID 7 (L): N 120.020 120.020 118.387 1.633 RESID 7 (L): HA 4.716 4.716 4.013 0.703 RESID 7 (L): C 176.112 176.112 176.359 -0.247 RESID 7 (L): CA 52.914 52.914 54.872 -1.958 RESID 7 (L): CB 43.100 43.100 41.977 1.123 RESID 7 (L): H 8.863 8.863 6.489 2.374 RESID 8 (T): N 106.336 106.336 113.995 -7.659 RESID 8 (T): HA 4.743 4.743 3.988 0.755 RESID 8 (T): C 177.172 177.172 174.031 3.141 RESID 8 (T): CA 59.716 59.716 62.056 -2.340 RESID 8 (T): CB 71.777 71.777 68.776 3.001 RESID 8 (T): H 7.412 7.412 7.715 -0.303 RESID 9 (V): N 122.980 122.980 118.987 3.993 RESID 9 (V): HA 3.320 3.320 3.410 -0.090 RESID 9 (V): C 176.630 176.630 176.782 -0.152 RESID 9 (V): CA 65.482 65.482 64.232 1.250 RESID 9 (V): CB 32.041 32.041 31.518 0.523 RESID 9 (V): H 8.813 8.813 7.748 1.065 RESID 10 (G): N 115.127 115.127 113.171 1.956 RESID 10 (G): C 174.375 174.375 173.991 0.384 RESID 10 (G): CA 44.561 44.561 44.992 -0.431 RESID 10 (G): H 9.113 9.113 8.782 0.331 RESID 11 (T): N 117.514 117.514 115.442 2.072 RESID 11 (T): HA 5.156 5.156 4.636 0.520 RESID 11 (T): C 173.966 173.966 172.340 1.626 RESID 11 (T): CA 64.658 64.658 60.091 4.567 RESID 11 (T): CB 69.413 69.413 70.098 -0.685 RESID 11 (T): H 7.572 7.572 7.524 0.048 RESID 12 (D): N 127.321 127.321 120.593 6.728 RESID 12 (D): HA 5.136 5.136 5.031 0.105 RESID 12 (D): C 173.250 173.250 175.681 -2.431 RESID 12 (D): CA 54.939 54.939 53.831 1.108 RESID 12 (D): CB 41.760 41.760 42.448 -0.688 RESID 12 (D): H 8.610 8.610 8.381 0.229 RESID 13 (V): N 115.580 115.580 119.932 -4.352 RESID 13 (V): HA 5.002 5.002 4.716 0.286 RESID 13 (V): C 174.516 174.516 173.877 0.639 RESID 13 (V): CA 58.807 58.807 59.457 -0.650 RESID 13 (V): CB 36.367 36.367 35.562 0.805 RESID 13 (V): H 8.766 8.766 8.628 0.138 RESID 14 (S): N 115.027 115.027 113.735 1.292 RESID 14 (S): HA 5.343 5.343 5.041 0.302 RESID 14 (S): C 173.422 173.422 173.506 -0.084 RESID 14 (S): CA 57.514 57.514 57.416 0.098 RESID 14 (S): CB 64.921 64.921 64.708 0.213 RESID 14 (S): H 8.811 8.811 8.437 0.374 RESID 15 (A): N 125.480 125.480 122.248 3.232 RESID 15 (A): HA 5.149 5.149 5.135 0.014 RESID 15 (A): C 175.845 175.845 175.750 0.095 RESID 15 (A): CA 50.674 50.674 51.635 -0.961 RESID 15 (A): CB 23.037 23.037 22.596 0.441 RESID 15 (A): H 9.245 9.245 9.082 0.163 RESID 16 (K): N 123.289 123.289 125.746 -2.457 RESID 16 (K): HA 4.058 4.058 4.532 -0.474 RESID 16 (K): C 175.747 175.747 175.141 0.606 RESID 16 (K): CA 56.763 56.763 55.301 1.462 RESID 16 (K): CB 32.022 32.022 31.701 0.321 RESID 16 (K): H 8.784 8.784 8.521 0.263 RESID 17 (Y): N 127.536 127.536 121.304 6.232 RESID 17 (Y): HA 4.459 4.459 4.664 -0.205 RESID 17 (Y): C 175.738 175.738 175.422 0.316 RESID 17 (Y): CA 57.345 57.345 56.216 1.129 RESID 17 (Y): CB 40.396 40.396 40.409 -0.013 RESID 17 (Y): H 8.920 8.920 8.542 0.378 RESID 18 (R): N 125.391 125.391 125.735 -0.344 RESID 18 (R): HA 3.540 3.540 3.971 -0.431 RESID 18 (R): CA 56.973 56.973 56.505 0.468 RESID 18 (R): CB 27.470 27.470 29.095 -1.625 RESID 18 (R): H 8.862 8.862 9.184 -0.322 RESID 19 (G): N 103.803 103.803 102.463 1.340 RESID 19 (G): C 173.241 173.241 173.049 0.192 RESID 19 (G): CA 45.555 45.555 44.531 1.024 RESID 19 (G): H 8.421 8.421 8.170 0.251 RESID 20 (A): N 123.345 123.345 121.905 1.440 RESID 20 (A): HA 4.679 4.679 4.746 -0.067 RESID 20 (A): C 175.925 175.925 175.146 0.779 RESID 20 (A): CA 50.596 50.596 50.981 -0.385 RESID 20 (A): CB 21.842 21.842 21.178 0.663 RESID 20 (A): H 7.628 7.628 7.083 0.545 RESID 21 (F): N 120.481 120.481 121.866 -1.385 RESID 21 (F): HA 4.683 4.683 4.699 -0.016 RESID 21 (F): C 176.534 176.534 175.562 0.972 RESID 21 (F): CA 59.640 59.640 56.910 2.730 RESID 21 (F): CB 39.526 39.526 38.425 1.101 RESID 21 (F): H 8.825 8.825 8.814 0.011 RESID 22 (C): N 123.407 123.407 124.926 -1.519 RESID 22 (C): HA 4.933 4.933 4.829 0.104 RESID 22 (C): C 173.442 173.442 173.945 -0.503 RESID 22 (C): CA 57.948 57.948 56.330 1.618 RESID 22 (C): CB 31.796 31.796 31.192 0.604 RESID 22 (C): H 9.190 9.190 8.825 0.365 RESID 23 (E): N 122.584 122.584 124.419 -1.835 RESID 23 (E): HA 4.669 4.669 4.229 0.440 RESID 23 (E): C 175.777 175.777 174.810 0.967 RESID 23 (E): CA 57.336 57.336 57.806 -0.470 RESID 23 (E): CB 30.404 30.404 30.227 0.177 RESID 23 (E): H 8.859 8.859 8.750 0.109 RESID 24 (A): N 124.260 124.260 123.468 0.792 RESID 24 (A): HA 4.774 4.774 5.110 -0.336 RESID 24 (A): C 175.597 175.597 175.153 0.444 RESID 24 (A): CA 50.732 50.732 51.517 -0.785 RESID 24 (A): CB 23.122 23.122 23.407 -0.285 RESID 24 (A): H 9.028 9.028 9.084 -0.056 RESID 25 (K): N 117.881 117.881 119.788 -1.907 RESID 25 (K): HA 5.198 5.198 4.792 0.406 RESID 25 (K): C 177.312 177.312 175.708 1.604 RESID 25 (K): CA 54.473 54.473 54.036 0.437 RESID 25 (K): CB 36.623 36.623 35.250 1.373 RESID 25 (K): H 7.775 7.775 8.328 -0.553 RESID 26 (I): N 121.381 121.381 126.507 -5.126 RESID 26 (I): HA 3.931 3.931 3.948 -0.017 RESID 26 (I): C 175.564 175.564 175.496 0.068 RESID 26 (I): CA 63.218 63.218 63.249 -0.031 RESID 26 (I): CB 37.161 37.161 37.501 -0.340 RESID 26 (I): H 8.263 8.263 8.277 -0.014 RESID 27 (K): N 133.622 133.622 128.881 4.741 RESID 27 (K): HA 4.507 4.507 4.489 0.018 RESID 27 (K): C 175.345 175.345 176.156 -0.811 RESID 27 (K): CA 57.910 57.910 56.827 1.083 RESID 27 (K): CB 35.390 35.390 34.974 0.416 RESID 27 (K): H 9.789 9.789 9.256 0.533 RESID 28 (T): N 111.411 111.411 115.112 -3.701 RESID 28 (T): HA 4.619 4.619 4.523 0.096 RESID 28 (T): C 172.160 172.160 172.421 -0.261 RESID 28 (T): CA 61.408 61.408 60.785 0.623 RESID 28 (T): CB 72.257 72.257 72.178 0.079 RESID 28 (T): H 7.752 7.752 7.703 0.049 RESID 29 (V): N 124.542 124.542 120.056 4.486 RESID 29 (V): HA 4.519 4.519 4.311 0.208 RESID 29 (V): C 175.001 175.001 174.659 0.342 RESID 29 (V): CA 61.426 61.426 60.449 0.977 RESID 29 (V): CB 35.360 35.360 35.633 -0.273 RESID 29 (V): H 8.951 8.951 8.270 0.681 RESID 30 (K): N 130.131 130.131 124.846 5.285 RESID 30 (K): HA 4.634 4.634 4.559 0.075 RESID 30 (K): C 175.253 175.253 174.565 0.688 RESID 30 (K): CA 54.549 54.549 54.471 0.077 RESID 30 (K): CB 32.410 32.410 35.886 -3.476 RESID 30 (K): H 8.570 8.570 8.643 -0.073 RESID 31 (R): N 127.465 127.465 126.218 1.247 RESID 31 (R): HA 4.017 4.017 4.607 -0.590 RESID 31 (R): C 176.421 176.421 174.772 1.649 RESID 31 (R): CA 56.724 56.724 55.012 1.712 RESID 31 (R): CB 31.226 31.226 30.166 1.060 RESID 31 (R): H 8.595 8.595 8.615 -0.020 RESID 32 (L): N 131.059 131.059 126.470 4.589 RESID 32 (L): HA 4.359 4.359 4.780 -0.421 RESID 32 (L): C 173.077 173.077 174.451 -1.374 RESID 32 (L): CA 56.637 56.637 52.598 4.039 RESID 32 (L): CB 43.333 43.333 45.890 -2.557 RESID 32 (L): H 8.616 8.616 8.177 0.439 RESID 33 (V): N 127.121 127.121 118.762 8.359 RESID 33 (V): HA 4.791 4.791 4.413 0.378 RESID 33 (V): C 175.123 175.123 175.593 -0.470 RESID 33 (V): CA 60.656 60.656 61.526 -0.870 RESID 33 (V): CB 34.205 34.205 34.133 0.072 RESID 33 (V): H 9.038 9.038 8.484 0.554 RESID 34 (K): N 125.690 125.690 129.047 -3.357 RESID 34 (K): HA 4.660 4.660 4.567 0.093 RESID 34 (K): C 175.669 175.669 175.574 0.095 RESID 34 (K): CA 55.187 55.187 56.199 -1.012 RESID 34 (K): CB 33.157 33.157 31.682 1.475 RESID 34 (K): H 8.960 8.960 8.530 0.429 RESID 35 (V): N 127.084 127.084 126.386 0.698 RESID 35 (V): HA 4.491 4.491 4.345 0.146 RESID 35 (V): C 174.080 174.080 175.475 -1.395 RESID 35 (V): CA 61.135 61.135 61.778 -0.643 RESID 35 (V): CB 33.020 33.020 32.857 0.163 RESID 35 (V): H 9.319 9.319 9.109 0.210 RESID 36 (K): N 129.421 129.421 127.437 1.984 RESID 36 (K): HA 5.168 5.168 4.738 0.430 RESID 36 (K): C 176.206 176.206 176.173 0.033 RESID 36 (K): CA 55.380 55.380 55.958 -0.577 RESID 36 (K): CB 34.432 34.432 34.184 0.248 RESID 36 (K): H 8.975 8.975 9.063 -0.088 RESID 37 (V): N 120.090 120.090 116.520 3.570 RESID 37 (V): HA 5.317 5.317 5.047 0.270 RESID 37 (V): C 173.716 173.716 173.481 0.235 RESID 37 (V): CA 58.133 58.133 59.959 -1.826 RESID 37 (V): CB 35.047 35.047 35.856 -0.809 RESID 37 (V): H 9.242 9.242 8.903 0.339 RESID 38 (L): N 123.377 123.377 124.770 -1.393 RESID 38 (L): HA 4.953 4.953 5.211 -0.258 RESID 38 (L): C 177.236 177.236 175.439 1.797 RESID 38 (L): CA 53.150 53.150 52.754 0.396 RESID 38 (L): CB 43.907 43.907 44.032 -0.125 RESID 38 (L): H 8.949 8.949 8.868 0.081 RESID 39 (L): N 127.652 127.652 129.610 -1.958 RESID 39 (L): HA 4.376 4.376 4.202 0.174 RESID 39 (L): C 177.898 177.898 177.720 0.178 RESID 39 (L): CA 55.332 55.332 55.922 -0.590 RESID 39 (L): CB 40.695 40.695 42.081 -1.387 RESID 39 (L): H 9.341 9.341 8.933 0.408 RESID 40 (K): N 124.530 124.530 125.708 -1.178 RESID 40 (K): HA 4.022 4.022 4.109 -0.087 RESID 40 (K): C 179.076 179.076 177.481 1.595 RESID 40 (K): CA 58.786 58.786 58.538 0.248 RESID 40 (K): CB 32.793 32.793 32.353 0.440 RESID 40 (K): H 8.173 8.173 8.899 -0.726 RESID 41 (Q): N 116.335 116.335 119.210 -2.875 RESID 41 (Q): HA 4.078 4.078 4.204 -0.126 RESID 41 (Q): C 177.007 177.007 176.929 0.078 RESID 41 (Q): CA 58.678 58.678 57.984 0.694 RESID 41 (Q): CB 28.351 28.351 28.820 -0.469 RESID 41 (Q): H 9.138 9.138 8.056 1.082 RESID 42 (D): N 113.539 113.539 117.525 -3.986 RESID 42 (D): HA 4.683 4.683 4.650 0.033 RESID 42 (D): C 175.950 175.950 176.259 -0.309 RESID 42 (D): CA 53.303 53.303 53.372 -0.069 RESID 42 (D): CB 41.909 41.909 41.432 0.477 RESID 42 (D): H 7.208 7.208 8.202 -0.994 RESID 43 (N): N 115.502 115.502 115.826 -0.324 RESID 43 (N): HA 4.483 4.483 4.521 -0.038 RESID 43 (N): C 174.656 174.656 174.498 0.158 RESID 43 (N): CA 54.722 54.722 54.685 0.037 RESID 43 (N): CB 38.143 38.143 37.404 0.739 RESID 43 (N): H 8.179 8.179 8.508 -0.329 RESID 44 (T): N 109.395 109.395 109.327 0.068 RESID 44 (T): HA 4.530 4.530 4.492 0.038 RESID 44 (T): C 173.736 173.736 173.387 0.349 RESID 44 (T): CA 61.091 61.091 60.553 0.538 RESID 44 (T): CB 71.334 71.334 71.156 0.178 RESID 44 (T): H 7.697 7.697 7.266 0.431 RESID 45 (T): N 114.476 114.476 115.123 -0.647 RESID 45 (T): HA 5.573 5.573 5.230 0.343 RESID 45 (T): C 175.019 175.019 172.967 2.052 RESID 45 (T): CA 60.827 60.827 60.894 -0.067 RESID 45 (T): CB 71.075 71.075 72.236 -1.161 RESID 45 (T): H 8.395 8.395 8.238 0.157 RESID 46 (Q): N 122.621 122.621 122.134 0.487 RESID 46 (Q): HA 4.631 4.631 4.671 -0.040 RESID 46 (Q): C 172.975 172.975 173.345 -0.370 RESID 46 (Q): CA 54.370 54.370 54.699 -0.329 RESID 46 (Q): CB 32.553 32.553 32.216 0.337 RESID 46 (Q): H 8.816 8.816 9.171 -0.355 RESID 47 (L): N 125.035 125.035 123.805 1.230 RESID 47 (L): HA 5.190 5.190 5.156 0.034 RESID 47 (L): C 176.525 176.525 174.587 1.938 RESID 47 (L): CA 53.818 53.818 54.518 -0.700 RESID 47 (L): CB 43.173 43.173 43.635 -0.462 RESID 47 (L): H 8.578 8.578 8.435 0.143 RESID 48 (V): N 120.214 120.214 120.604 -0.390 RESID 48 (V): HA 4.839 4.839 4.631 0.207 RESID 48 (V): C 174.721 174.721 174.207 0.514 RESID 48 (V): CA 58.835 58.835 58.897 -0.062 RESID 48 (V): CB 35.456 35.456 35.275 0.181 RESID 48 (V): H 9.217 9.217 8.326 0.891 RESID 49 (Q): N 118.650 118.650 118.366 0.284 RESID 49 (Q): HA 5.185 5.185 4.452 0.733 RESID 49 (Q): C 177.905 177.905 176.498 1.407 RESID 49 (Q): CA 54.900 54.900 56.001 -1.101 RESID 49 (Q): CB 30.656 30.656 29.244 1.412 RESID 49 (Q): H 8.352 8.352 8.674 -0.322 RESID 50 (D): N 119.627 119.627 118.642 0.985 RESID 50 (D): HA 3.992 3.992 4.437 -0.445 RESID 50 (D): C 176.538 176.538 176.693 -0.155 RESID 50 (D): CA 57.977 57.977 55.472 2.505 RESID 50 (D): CB 40.901 40.901 40.514 0.387 RESID 50 (D): H 8.740 8.740 8.773 -0.033 RESID 51 (D): N 116.688 116.688 118.095 -1.407 RESID 51 (D): HA 4.560 4.560 4.472 0.088 RESID 51 (D): C 177.172 177.172 178.368 -1.196 RESID 51 (D): CA 55.237 55.237 56.555 -1.318 RESID 51 (D): CB 39.358 39.358 40.786 -1.428 RESID 51 (D): H 8.275 8.275 8.571 -0.296 RESID 52 (Q): N 117.840 117.840 118.285 -0.445 RESID 52 (Q): HA 4.450 4.450 4.482 -0.032 RESID 52 (Q): C 174.622 174.622 176.307 -1.685 RESID 52 (Q): CA 55.221 55.221 57.124 -1.903 RESID 52 (Q): CB 29.899 29.899 29.752 0.147 RESID 52 (Q): H 8.115 8.115 7.697 0.418 RESID 53 (V): N 118.882 118.882 119.858 -0.976 RESID 53 (V): HA 4.597 4.597 4.906 -0.309 RESID 53 (V): C 174.935 174.935 175.178 -0.243 RESID 53 (V): CA 61.655 61.655 60.631 1.024 RESID 53 (V): CB 33.940 33.940 33.518 0.422 RESID 53 (V): H 7.610 7.610 7.343 0.267 RESID 54 (K): N 128.246 128.246 127.182 1.064 RESID 54 (K): HA 4.731 4.731 4.544 0.187 RESID 54 (K): C 175.345 175.345 175.832 -0.487 RESID 54 (K): CA 55.359 55.359 54.816 0.543 RESID 54 (K): CB 33.828 33.828 32.986 0.842 RESID 54 (K): H 9.315 9.315 9.089 0.226 RESID 55 (G): N 116.407 116.407 111.918 4.489 RESID 55 (G): C 178.270 178.270 171.593 6.677 RESID 55 (G): CA 43.534 43.534 44.170 -0.636 RESID 55 (G): H 8.407 8.407 7.863 0.544 RESID 56 (P): HA 4.273 4.273 4.388 -0.115 RESID 56 (P): C 175.591 175.591 176.689 -1.098 RESID 56 (P): CA 62.441 62.441 62.979 -0.538 RESID 56 (P): CB 32.222 32.222 32.422 -0.200 RESID 57 (L): N 119.970 119.970 121.908 -1.938 RESID 57 (L): HA 4.270 4.270 4.501 -0.231 RESID 57 (L): C 175.091 175.091 175.663 -0.572 RESID 57 (L): CA 52.372 52.372 54.020 -1.648 RESID 57 (L): CB 39.873 39.873 40.898 -1.025 RESID 57 (L): H 8.168 8.168 8.303 -0.135 RESID 58 (R): N 123.115 123.115 122.306 0.809 RESID 58 (R): HA 4.490 4.490 4.564 -0.074 RESID 58 (R): C 174.954 174.954 174.770 0.184 RESID 58 (R): CA 54.351 54.351 53.895 0.456 RESID 58 (R): CB 33.535 33.535 34.033 -0.498 RESID 58 (R): H 7.273 7.273 7.819 -0.546 RESID 59 (V): N 125.715 125.715 123.922 1.793 RESID 59 (V): HA 3.262 3.262 3.742 -0.480 RESID 59 (V): C 177.394 177.394 176.496 0.898 RESID 59 (V): CA 66.212 66.212 65.026 1.186 RESID 59 (V): CB 30.977 30.977 31.667 -0.690 RESID 59 (V): H 9.002 9.002 8.707 0.295 RESID 60 (G): N 116.635 116.635 115.979 0.656 RESID 60 (G): C 173.529 173.529 173.729 -0.200 RESID 60 (G): CA 44.744 44.744 44.725 0.019 RESID 60 (G): H 9.127 9.127 8.204 0.923 RESID 61 (A): N 122.930 122.930 122.748 0.182 RESID 61 (A): HA 4.298 4.298 4.640 -0.342 RESID 61 (A): C 176.220 176.220 176.358 -0.138 RESID 61 (A): CA 52.556 52.556 50.657 1.899 RESID 61 (A): CB 20.509 20.509 20.773 -0.264 RESID 61 (A): H 7.979 7.979 8.216 -0.237 RESID 62 (I): N 120.945 120.945 121.611 -0.666 RESID 62 (I): HA 4.779 4.779 5.164 -0.385 RESID 62 (I): C 176.655 176.655 176.444 0.211 RESID 62 (I): CA 60.922 60.922 59.283 1.639 RESID 62 (I): CB 37.380 37.380 36.731 0.649 RESID 62 (I): H 8.031 8.031 8.427 -0.396 RESID 63 (V): N 121.115 121.115 123.665 -2.550 RESID 63 (V): HA 4.956 4.956 4.875 0.081 RESID 63 (V): C 174.534 174.534 174.254 0.280 RESID 63 (V): CA 58.974 58.974 58.539 0.435 RESID 63 (V): CB 35.771 35.771 34.554 1.217 RESID 63 (V): H 9.167 9.167 9.014 0.153 RESID 64 (E): N 117.558 117.558 118.748 -1.190 RESID 64 (E): HA 5.289 5.289 5.307 -0.018 RESID 64 (E): C 176.187 176.187 175.469 0.718 RESID 64 (E): CA 54.543 54.543 55.228 -0.685 RESID 64 (E): CB 33.620 33.620 32.844 0.776 RESID 64 (E): H 8.377 8.377 8.510 -0.133 RESID 65 (T): N 115.975 115.975 118.548 -2.573 RESID 65 (T): HA 5.450 5.450 4.909 0.541 RESID 65 (T): C 173.105 173.105 174.503 -1.398 RESID 65 (T): CA 59.430 59.430 60.184 -0.755 RESID 65 (T): CB 71.112 71.112 70.934 0.178 RESID 65 (T): H 9.359 9.359 8.925 0.434 RESID 66 (R): N 127.021 127.021 126.990 0.031 RESID 66 (R): HA 4.152 4.152 3.979 0.173 RESID 66 (R): C 177.079 177.079 176.316 0.763 RESID 66 (R): CA 56.124 56.124 57.486 -1.362 RESID 66 (R): CB 30.922 30.922 30.869 0.053 RESID 66 (R): H 8.548 8.548 8.455 0.093 RESID 67 (T): N 117.840 117.840 114.778 3.062 RESID 67 (T): HA 4.632 4.632 4.594 0.038 RESID 67 (T): C 177.214 177.214 175.911 1.303 RESID 67 (T): CA 60.808 60.808 59.765 1.043 RESID 67 (T): CB 70.595 70.595 70.521 0.074 RESID 67 (T): H 8.534 8.534 8.060 0.474 RESID 68 (S): HA 3.956 3.956 4.145 -0.189 RESID 68 (S): C 175.134 175.134 175.179 -0.045 RESID 68 (S): CA 61.543 61.543 61.258 0.285 RESID 68 (S): CB 62.934 62.934 63.116 -0.182 RESID 69 (D): N 118.728 118.728 119.187 -0.459 RESID 69 (D): HA 4.650 4.650 4.611 0.039 RESID 69 (D): C 177.078 177.078 177.061 0.017 RESID 69 (D): CA 53.419 53.419 54.468 -1.049 RESID 69 (D): CB 40.220 40.220 40.891 -0.671 RESID 69 (D): H 7.901 7.901 7.769 0.132 RESID 70 (G): N 108.573 108.573 105.676 2.897 RESID 70 (G): C 174.047 174.047 174.484 -0.437 RESID 70 (G): CA 45.067 45.067 44.817 0.250 RESID 70 (G): H 8.142 8.142 7.918 0.224 RESID 71 (S): N 117.024 117.024 116.050 0.974 RESID 71 (S): HA 4.469 4.469 4.501 -0.032 RESID 71 (S): C 173.326 173.326 172.562 0.764 RESID 71 (S): CA 57.966 57.966 57.941 0.025 RESID 71 (S): CB 64.150 64.150 64.361 -0.211 RESID 71 (S): H 7.995 7.995 7.928 0.067 RESID 72 (F): N 120.403 120.403 116.226 4.177 RESID 72 (F): HA 5.276 5.276 5.054 0.222 RESID 72 (F): C 176.392 176.392 175.378 1.014 RESID 72 (F): CA 57.829 57.829 57.288 0.541 RESID 72 (F): CB 41.489 41.489 42.635 -1.146 RESID 72 (F): H 8.827 8.827 8.155 0.672 RESID 73 (Q): N 119.800 119.800 122.273 -2.473 RESID 73 (Q): HA 4.887 4.887 4.771 0.116 RESID 73 (Q): C 174.916 174.916 175.059 -0.143 RESID 73 (Q): CA 53.657 53.657 54.251 -0.594 RESID 73 (Q): CB 32.657 32.657 32.794 -0.136 RESID 73 (Q): H 9.081 9.081 8.889 0.192 RESID 74 (E): N 122.621 122.621 121.783 0.838 RESID 74 (E): HA 4.773 4.773 5.011 -0.238 RESID 74 (E): C 176.401 176.401 175.457 0.944 RESID 74 (E): CA 57.412 57.412 56.312 1.100 RESID 74 (E): CB 31.253 31.253 30.489 0.764 RESID 74 (E): H 8.825 8.825 8.725 0.100 RESID 75 (A): N 127.763 127.763 124.058 3.705 RESID 75 (A): HA 5.175 5.175 4.672 0.503 RESID 75 (A): C 174.160 174.160 174.817 -0.657 RESID 75 (A): CA 50.978 50.978 51.365 -0.387 RESID 75 (A): CB 24.503 24.503 22.666 1.837 RESID 75 (A): H 9.324 9.324 9.102 0.222 RESID 76 (I): N 118.335 118.335 118.183 0.152 RESID 76 (I): HA 5.222 5.222 5.269 -0.047 RESID 76 (I): C 177.150 177.150 176.337 0.813 RESID 76 (I): CA 59.117 59.117 59.371 -0.254 RESID 76 (I): CB 41.890 41.890 40.410 1.480 RESID 76 (I): H 8.649 8.649 7.929 0.720 RESID 77 (I): N 124.619 124.619 125.873 -1.254 RESID 77 (I): HA 4.098 4.098 4.363 -0.265 RESID 77 (I): C 176.739 176.739 176.665 0.074 RESID 77 (I): CA 63.987 63.987 63.088 0.899 RESID 77 (I): CB 37.024 37.024 37.551 -0.527 RESID 77 (I): H 8.349 8.349 8.755 -0.406 RESID 78 (S): N 126.780 126.780 122.023 4.757 RESID 78 (S): HA 4.699 4.699 4.554 0.145 RESID 78 (S): C 174.118 174.118 173.835 0.283 RESID 78 (S): CA 58.907 58.907 57.671 1.236 RESID 78 (S): CB 64.727 64.727 64.273 0.454 RESID 78 (S): H 9.710 9.710 8.676 1.034 RESID 79 (K): N 121.177 121.177 120.850 0.327 RESID 79 (K): HA 4.382 4.382 4.435 -0.053 RESID 79 (K): C 173.010 173.010 174.003 -0.993 RESID 79 (K): CA 56.673 56.673 56.287 0.386 RESID 79 (K): CB 36.865 36.865 35.235 1.630 RESID 79 (K): H 7.868 7.868 7.445 0.423 RESID 80 (L): N 125.102 125.102 126.459 -1.357 RESID 80 (L): HA 5.026 5.026 5.116 -0.090 RESID 80 (L): C 175.819 175.819 176.866 -1.047 RESID 80 (L): CA 54.106 54.106 53.966 0.140 RESID 80 (L): CB 45.553 45.553 42.909 2.644 RESID 80 (L): H 8.692 8.692 8.655 0.037 RESID 81 (T): N 118.106 118.106 115.641 2.465 RESID 81 (T): HA 4.546 4.546 4.663 -0.117 RESID 81 (T): C 173.018 173.018 173.334 -0.316 RESID 81 (T): CA 61.754 61.754 59.057 2.697 RESID 81 (T): CB 71.851 71.851 71.393 0.458 RESID 81 (T): H 8.750 8.750 8.905 -0.155 RESID 82 (D): N 126.599 126.599 121.994 4.605 RESID 82 (D): HA 4.840 4.840 4.491 0.349 RESID 82 (D): CA 54.829 54.829 55.623 -0.794 RESID 82 (D): CB 39.634 39.634 41.087 -1.453 RESID 82 (D): H 9.339 9.339 8.597 0.742 RESID 83 (A): N 136.152 136.152 124.578 11.574 RESID 83 (A): HA 4.680 4.680 4.607 0.073 RESID 83 (A): C 176.560 176.560 176.417 0.143 RESID 83 (A): CA 50.776 50.776 52.778 -2.002 RESID 83 (A): CB 18.906 18.906 20.538 -1.633 RESID 83 (A): H 9.113 9.113 8.124 0.989 RESID 84 (S): N 116.369 116.369 112.872 3.497 RESID 84 (S): HA 4.475 4.475 4.482 -0.007 RESID 84 (S): C 173.808 173.808 173.042 0.766 RESID 84 (S): CA 59.766 59.766 59.529 0.237 RESID 84 (S): CB 63.351 63.351 62.003 1.348 RESID 84 (S): H 8.317 8.317 7.954 0.363 RESID 85 (W): N 119.723 119.723 124.478 -4.755 RESID 85 (W): HA 4.799 4.799 4.400 0.399 RESID 85 (W): C 175.608 175.608 172.257 3.351 RESID 85 (W): CA 56.558 56.558 56.591 -0.033 RESID 85 (W): CB 31.865 31.865 31.628 0.237 RESID 85 (W): H 8.077 8.077 7.976 0.101 RESID 86 (Y): N 124.309 124.309 123.005 1.304 RESID 86 (Y): HA 4.992 4.992 4.401 0.591 RESID 86 (Y): CA 57.639 57.639 54.846 2.793 RESID 86 (Y): CB 40.742 40.742 40.606 0.136 RESID 86 (Y): H 9.610 9.610 7.600 2.010 RESID 87 (T): N 122.657 122.657 120.110 2.547 RESID 87 (T): HA 5.310 5.310 4.907 0.403 RESID 87 (T): C 174.290 174.290 174.685 -0.395 RESID 87 (T): CA 62.660 62.660 62.580 0.080 RESID 87 (T): CB 68.822 68.822 68.559 0.263 RESID 87 (T): H 9.325 9.325 7.772 1.553 RESID 88 (V): N 123.613 123.613 124.142 -0.529 RESID 88 (V): HA 5.083 5.083 4.843 0.240 RESID 88 (V): C 172.726 172.726 174.652 -1.926 RESID 88 (V): CA 58.071 58.071 59.043 -0.972 RESID 88 (V): CB 33.404 33.404 33.715 -0.311 RESID 88 (V): H 9.442 9.442 8.623 0.819 RESID 89 (V): N 119.286 119.286 116.681 2.605 RESID 89 (V): HA 4.918 4.918 4.647 0.271 RESID 89 (V): C 176.176 176.176 176.340 -0.164 RESID 89 (V): CA 59.360 59.360 61.106 -1.746 RESID 89 (V): CB 34.782 34.782 34.467 0.315 RESID 89 (V): H 8.435 8.435 7.552 0.883 RESID 90 (F): N 127.934 127.934 125.142 2.792 RESID 90 (F): HA 4.747 4.747 5.088 -0.341 RESID 90 (F): C 177.731 177.731 177.407 0.324 RESID 90 (F): CA 58.065 58.065 56.570 1.495 RESID 90 (F): CB 40.317 40.317 39.313 1.004 RESID 90 (F): H 8.735 8.735 8.632 0.103 RESID 91 (D): N 121.603 121.603 119.436 2.167 RESID 91 (D): HA 4.357 4.357 4.458 -0.101 RESID 91 (D): CA 57.471 57.471 56.553 0.918 RESID 91 (D): CB 40.659 40.659 40.829 -0.170 RESID 91 (D): H 9.276 9.276 8.952 0.324 RESID 92 (D): N 116.273 116.273 118.157 -1.884 RESID 92 (D): HA 4.574 4.574 4.618 -0.044 RESID 92 (D): C 177.618 177.618 176.868 0.750 RESID 92 (D): CA 53.476 53.476 54.605 -1.129 RESID 92 (D): CB 40.128 40.128 41.191 -1.063 RESID 92 (D): H 8.018 8.018 8.331 -0.313 RESID 93 (G): N 109.042 109.042 107.768 1.274 RESID 93 (G): C 174.406 174.406 173.330 1.076 RESID 93 (G): CA 45.053 45.053 44.804 0.249 RESID 93 (G): H 8.347 8.347 7.518 0.829 RESID 94 (D): N 123.182 123.182 119.894 3.288 RESID 94 (D): HA 4.702 4.702 4.737 -0.035 RESID 94 (D): C 174.620 174.620 174.477 0.143 RESID 94 (D): CA 54.745 54.745 53.295 1.450 RESID 94 (D): CB 41.303 41.303 42.578 -1.275 RESID 94 (D): H 8.274 8.274 8.070 0.204 RESID 95 (E): N 118.149 118.149 123.148 -4.999 RESID 95 (E): HA 5.786 5.786 4.833 0.953 RESID 95 (E): C 177.640 177.640 175.470 2.170 RESID 95 (E): CA 54.231 54.231 54.926 -0.695 RESID 95 (E): CB 33.865 33.865 30.862 3.003 RESID 95 (E): H 8.387 8.387 8.463 -0.076 RESID 96 (R): N 119.834 119.834 124.696 -4.862 RESID 96 (R): HA 4.865 4.865 4.566 0.299 RESID 96 (R): C 174.721 174.721 174.909 -0.188 RESID 96 (R): CA 54.026 54.026 54.818 -0.792 RESID 96 (R): CB 35.178 35.178 34.064 1.114 RESID 96 (R): H 8.519 8.519 8.202 0.317 RESID 97 (T): N 120.385 120.385 119.920 0.465 RESID 97 (T): HA 5.441 5.441 4.696 0.745 RESID 97 (T): C 174.023 174.023 173.496 0.527 RESID 97 (T): CA 62.804 62.804 63.734 -0.930 RESID 97 (T): CB 69.487 69.487 68.493 0.994 RESID 97 (T): H 9.008 9.008 8.424 0.584 RESID 98 (L): N 128.226 128.226 128.249 -0.023 RESID 98 (L): HA 5.190 5.190 4.797 0.393 RESID 98 (L): C 175.844 175.844 175.935 -0.091 RESID 98 (L): CA 53.907 53.907 53.333 0.574 RESID 98 (L): CB 47.907 47.907 45.017 2.890 RESID 98 (L): H 9.703 9.703 8.740 0.963 RESID 99 (R): N 118.418 118.418 121.715 -3.297 RESID 99 (R): HA 4.618 4.618 3.990 0.627 RESID 99 (R): C 178.108 178.108 176.322 1.786 RESID 99 (R): CA 53.416 53.416 54.326 -0.910 RESID 99 (R): CB 31.262 31.262 31.080 0.182 RESID 99 (R): H 8.681 8.681 8.723 -0.042 RESID 100 (R): N 120.566 120.566 120.456 0.110 RESID 100 (R): HA 3.835 3.835 4.253 -0.418 RESID 100 (R): C 177.729 177.729 178.376 -0.647 RESID 100 (R): CA 57.899 57.899 59.808 -1.909 RESID 100 (R): CB 30.214 30.214 30.246 -0.032 RESID 100 (R): H 9.952 9.952 8.527 1.425 RESID 101 (T): N 102.896 102.896 109.375 -6.479 RESID 101 (T): HA 4.283 4.283 4.175 0.108 RESID 101 (T): C 176.169 176.169 174.964 1.205 RESID 101 (T): CA 62.961 62.961 64.687 -1.726 RESID 101 (T): CB 68.563 68.563 68.647 -0.084 RESID 101 (T): H 7.420 7.420 8.304 -0.884 RESID 102 (S): N 116.855 116.855 116.490 0.365 RESID 102 (S): HA 4.762 4.762 5.074 -0.312 RESID 102 (S): C 171.856 171.856 173.150 -1.294 RESID 102 (S): CA 59.275 59.275 57.900 1.375 RESID 102 (S): CB 64.945 64.945 63.232 1.713 RESID 102 (S): H 7.882 7.882 7.888 -0.006 RESID 103 (L): N 119.286 119.286 119.124 0.162 RESID 103 (L): HA 5.201 5.201 5.039 0.162 RESID 103 (L): C 175.980 175.980 176.721 -0.741 RESID 103 (L): CA 53.449 53.449 54.055 -0.606 RESID 103 (L): CB 44.727 44.727 45.852 -1.125 RESID 103 (L): H 7.947 7.947 7.478 0.469 RESID 104 (C): N 118.960 118.960 118.161 0.799 RESID 104 (C): HA 4.819 4.819 4.451 0.368 RESID 104 (C): C 174.284 174.284 175.896 -1.612 RESID 104 (C): CA 57.106 57.106 60.468 -3.362 RESID 104 (C): CB 29.803 29.803 28.802 1.001 RESID 104 (C): H 8.863 8.863 8.672 0.191 RESID 105 (L): N 125.715 125.715 118.083 7.632 RESID 105 (L): HA 4.404 4.404 3.774 0.630 RESID 105 (L): CA 55.000 55.000 57.432 -2.432 RESID 105 (L): CB 41.900 41.900 41.213 0.687 RESID 105 (L): H 8.968 8.968 8.530 0.438 RESID 106 (K): HA 4.301 4.301 4.493 -0.192 RESID 106 (K): C 177.339 177.339 176.618 0.721 RESID 106 (K): CA 57.712 57.712 56.019 1.694 RESID 106 (K): CB 32.441 32.441 35.047 -2.606 RESID 107 (G): N 111.957 111.957 108.745 3.212 RESID 107 (G): C 174.140 174.140 173.753 0.387 RESID 107 (G): CA 45.157 45.157 44.864 0.293 RESID 107 (G): H 8.643 8.643 7.709 0.934 RESID 108 (E): N 120.090 120.090 121.869 -1.779 RESID 108 (E): HA 4.318 4.318 4.556 -0.238 RESID 108 (E): C 176.354 176.354 177.645 -1.291 RESID 108 (E): CA 56.101 56.101 58.394 -2.293 RESID 108 (E): CB 30.579 30.579 30.133 0.446 RESID 108 (E): H 8.158 8.158 8.626 -0.468 RESID 109 (R): N 122.003 122.003 119.695 2.308 RESID 109 (R): C 175.731 175.731 176.402 -0.671 RESID 109 (R): CA 55.916 55.916 56.533 -0.617 RESID 109 (R): CB 30.635 30.635 28.356 2.279 RESID 109 (R): H 8.510 8.510 8.462 0.048 RESID 111 (F): HA 4.571 4.571 4.481 0.090 RESID 111 (F): C 175.276 175.276 175.178 0.098 RESID 111 (F): CA 57.593 57.593 59.156 -1.563 RESID 111 (F): CB 39.744 39.744 40.021 -0.277 RESID 112 (A): N 125.996 125.996 121.568 4.428 RESID 112 (A): HA 4.303 4.303 4.477 -0.174 RESID 112 (A): C 177.575 177.575 175.785 1.790 RESID 112 (A): CA 52.392 52.392 51.120 1.272 RESID 112 (A): CB 19.520 19.520 20.226 -0.706 RESID 112 (A): H 8.391 8.391 7.667 0.724 RESID 113 (E): N 120.399 120.399 119.529 0.870 RESID 113 (E): HA 4.266 4.266 4.187 0.079 RESID 113 (E): C 176.686 176.686 175.969 0.717 RESID 113 (E): CA 56.857 56.857 57.106 -0.249 RESID 113 (E): CB 30.130 30.130 29.818 0.312 RESID 113 (E): H 8.468 8.468 8.291 0.177 RESID 114 (S): HA 4.353 4.353 4.616 -0.263 RESID 114 (S): C 174.525 174.525 172.633 1.892 RESID 114 (S): CA 58.492 58.492 58.629 -0.137 RESID 114 (S): CB 63.942 63.942 63.511 0.431 RESID 115 (E): N 122.896 122.896 124.464 -1.568 RESID 115 (E): HA 4.373 4.373 4.529 -0.156 RESID 115 (E): C 176.533 176.533 174.961 1.572 RESID 115 (E): CA 56.720 56.720 57.679 -0.959 RESID 115 (E): CB 30.489 30.489 29.755 0.734 RESID 115 (E): H 8.501 8.501 8.678 -0.177 RESID 116 (T): N 115.874 115.874 113.418 2.456 RESID 116 (T): HA 4.345 4.345 4.523 -0.178 RESID 116 (T): C 174.303 174.303 174.382 -0.079 RESID 116 (T): CA 61.908 61.908 62.050 -0.142 RESID 116 (T): CB 69.782 69.782 69.102 0.680 RESID 116 (T): H 8.304 8.304 8.027 0.277 RESID 117 (L): N 125.712 125.712 123.099 2.613 RESID 117 (L): HA 4.360 4.360 4.551 -0.191 RESID 117 (L): C 176.245 176.245 176.612 -0.367 RESID 117 (L): CA 54.957 54.957 56.822 -1.865 RESID 117 (L): CB 42.448 42.448 42.055 0.393 RESID 117 (L): H 8.453 8.453 8.740 -0.287 N HA C CA CB H RESID 3 (E): 2.009 -0.162 ----- 0.768 -1.467 0.122 RESID 4 (P): ----- -0.215 ----- 0.045 1.458 ----- RESID 5 (A): ----- -0.483 -0.731 1.173 -1.722 ----- RESID 6 (Y): -4.952 -0.154 -0.346 -3.001 0.410 -0.871 RESID 7 (L): 1.633 0.703 -0.247 -1.958 1.123 2.374 RESID 8 (T): -7.659 0.755 3.141 -2.340 3.001 -0.303 RESID 9 (V): 3.993 -0.090 -0.152 1.250 0.523 1.065 RESID 10 (G): 1.956 ----- 0.384 -0.431 ----- 0.331 RESID 11 (T): 2.072 0.520 1.626 4.567 -0.685 0.048 RESID 12 (D): 6.728 0.105 -2.431 1.108 -0.688 0.229 RESID 13 (V): -4.352 0.286 0.639 -0.650 0.805 0.138 RESID 14 (S): 1.292 0.302 -0.084 0.098 0.213 0.374 RESID 15 (A): 3.232 0.014 0.095 -0.961 0.441 0.163 RESID 16 (K): -2.457 -0.474 0.606 1.462 0.321 0.263 RESID 17 (Y): 6.232 -0.205 0.316 1.129 -0.013 0.378 RESID 18 (R): -0.344 -0.431 ----- 0.468 -1.625 -0.322 RESID 19 (G): 1.340 ----- 0.192 1.024 ----- 0.251 RESID 20 (A): 1.440 -0.067 0.779 -0.385 0.663 0.545 RESID 21 (F): -1.385 -0.016 0.972 2.730 1.101 0.011 RESID 22 (C): -1.519 0.104 -0.503 1.618 0.604 0.365 RESID 23 (E): -1.835 0.440 0.967 -0.470 0.177 0.109 RESID 24 (A): 0.792 -0.336 0.444 -0.785 -0.285 -0.056 RESID 25 (K): -1.907 0.406 1.604 0.437 1.373 -0.553 RESID 26 (I): -5.126 -0.017 0.068 -0.031 -0.340 -0.014 RESID 27 (K): 4.741 0.018 -0.811 1.083 0.416 0.533 RESID 28 (T): -3.701 0.096 -0.261 0.623 0.079 0.049 RESID 29 (V): 4.486 0.208 0.342 0.977 -0.273 0.681 RESID 30 (K): 5.285 0.075 0.688 0.077 -3.476 -0.073 RESID 31 (R): 1.247 -0.590 1.649 1.712 1.060 -0.020 RESID 32 (L): 4.589 -0.421 -1.374 4.039 -2.557 0.439 RESID 33 (V): 8.359 0.378 -0.470 -0.870 0.072 0.554 RESID 34 (K): -3.357 0.093 0.095 -1.012 1.475 0.429 RESID 35 (V): 0.698 0.146 -1.395 -0.643 0.163 0.210 RESID 36 (K): 1.984 0.430 0.033 -0.577 0.248 -0.088 RESID 37 (V): 3.570 0.270 0.235 -1.826 -0.809 0.339 RESID 38 (L): -1.393 -0.258 1.797 0.396 -0.125 0.081 RESID 39 (L): -1.958 0.174 0.178 -0.590 -1.387 0.408 RESID 40 (K): -1.178 -0.087 1.595 0.248 0.440 -0.726 RESID 41 (Q): -2.875 -0.126 0.078 0.694 -0.469 1.082 RESID 42 (D): -3.986 0.033 -0.309 -0.069 0.477 -0.994 RESID 43 (N): -0.324 -0.038 0.158 0.037 0.739 -0.329 RESID 44 (T): 0.068 0.038 0.349 0.538 0.178 0.431 RESID 45 (T): -0.647 0.343 2.052 -0.067 -1.161 0.157 RESID 46 (Q): 0.487 -0.040 -0.370 -0.329 0.337 -0.355 RESID 47 (L): 1.230 0.034 1.938 -0.700 -0.462 0.143 RESID 48 (V): -0.390 0.207 0.514 -0.062 0.181 0.891 RESID 49 (Q): 0.284 0.733 1.407 -1.101 1.412 -0.322 RESID 50 (D): 0.985 -0.445 -0.155 2.505 0.387 -0.033 RESID 51 (D): -1.407 0.088 -1.196 -1.318 -1.428 -0.296 RESID 52 (Q): -0.445 -0.032 -1.685 -1.903 0.147 0.418 RESID 53 (V): -0.976 -0.309 -0.243 1.024 0.422 0.267 RESID 54 (K): 1.064 0.187 -0.487 0.543 0.842 0.226 RESID 55 (G): 4.489 ----- 6.677 -0.636 ----- 0.544 RESID 56 (P): ----- -0.115 -1.098 -0.538 -0.200 ----- RESID 57 (L): -1.938 -0.231 -0.572 -1.648 -1.025 -0.135 RESID 58 (R): 0.809 -0.074 0.184 0.456 -0.498 -0.546 RESID 59 (V): 1.793 -0.480 0.898 1.186 -0.690 0.295 RESID 60 (G): 0.656 ----- -0.200 0.019 ----- 0.923 RESID 61 (A): 0.182 -0.342 -0.138 1.899 -0.264 -0.237 RESID 62 (I): -0.666 -0.385 0.211 1.639 0.649 -0.396 RESID 63 (V): -2.550 0.081 0.280 0.435 1.217 0.153 RESID 64 (E): -1.190 -0.018 0.718 -0.685 0.776 -0.133 RESID 65 (T): -2.573 0.541 -1.398 -0.755 0.178 0.434 RESID 66 (R): 0.031 0.173 0.763 -1.362 0.053 0.093 RESID 67 (T): 3.062 0.038 1.303 1.043 0.074 0.474 RESID 68 (S): ----- -0.189 -0.045 0.285 -0.182 ----- RESID 69 (D): -0.459 0.039 0.017 -1.049 -0.671 0.132 RESID 70 (G): 2.897 ----- -0.437 0.250 ----- 0.224 RESID 71 (S): 0.974 -0.032 0.764 0.025 -0.211 0.067 RESID 72 (F): 4.177 0.222 1.014 0.541 -1.146 0.672 RESID 73 (Q): -2.473 0.116 -0.143 -0.594 -0.136 0.192 RESID 74 (E): 0.838 -0.238 0.944 1.100 0.764 0.100 RESID 75 (A): 3.705 0.503 -0.657 -0.387 1.837 0.222 RESID 76 (I): 0.152 -0.047 0.813 -0.254 1.480 0.720 RESID 77 (I): -1.254 -0.265 0.074 0.899 -0.527 -0.406 RESID 78 (S): 4.757 0.145 0.283 1.236 0.454 1.034 RESID 79 (K): 0.327 -0.053 -0.993 0.386 1.630 0.423 RESID 80 (L): -1.357 -0.090 -1.047 0.140 2.644 0.037 RESID 81 (T): 2.465 -0.117 -0.316 2.697 0.458 -0.155 RESID 82 (D): 4.605 0.349 ----- -0.794 -1.453 0.742 RESID 83 (A): 11.574 0.073 0.143 -2.002 -1.633 0.989 RESID 84 (S): 3.497 -0.007 0.766 0.237 1.348 0.363 RESID 85 (W): -4.755 0.399 3.351 -0.033 0.237 0.101 RESID 86 (Y): 1.304 0.591 ----- 2.793 0.136 2.010 RESID 87 (T): 2.547 0.403 -0.395 0.080 0.263 1.553 RESID 88 (V): -0.529 0.240 -1.926 -0.972 -0.311 0.819 RESID 89 (V): 2.605 0.271 -0.164 -1.746 0.315 0.883 RESID 90 (F): 2.792 -0.341 0.324 1.495 1.004 0.103 RESID 91 (D): 2.167 -0.101 ----- 0.918 -0.170 0.324 RESID 92 (D): -1.884 -0.044 0.750 -1.129 -1.063 -0.313 RESID 93 (G): 1.274 ----- 1.076 0.249 ----- 0.829 RESID 94 (D): 3.288 -0.035 0.143 1.450 -1.275 0.204 RESID 95 (E): -4.999 0.953 2.170 -0.695 3.003 -0.076 RESID 96 (R): -4.862 0.299 -0.188 -0.792 1.114 0.317 RESID 97 (T): 0.465 0.745 0.527 -0.930 0.994 0.584 RESID 98 (L): -0.023 0.393 -0.091 0.574 2.890 0.963 RESID 99 (R): -3.297 0.627 1.786 -0.910 0.182 -0.042 RESID 100 (R): 0.110 -0.418 -0.647 -1.909 -0.032 1.425 RESID 101 (T): -6.479 0.108 1.205 -1.726 -0.084 -0.884 RESID 102 (S): 0.365 -0.312 -1.294 1.375 1.713 -0.006 RESID 103 (L): 0.162 0.162 -0.741 -0.606 -1.125 0.469 RESID 104 (C): 0.799 0.368 -1.612 -3.362 1.001 0.191 RESID 105 (L): 7.632 0.630 ----- -2.432 0.687 0.438 RESID 106 (K): ----- -0.192 0.721 1.694 -2.606 ----- RESID 107 (G): 3.212 ----- 0.387 0.293 ----- 0.934 RESID 108 (E): -1.779 -0.238 -1.291 -2.293 0.446 -0.468 RESID 109 (R): 2.308 ----- -0.671 -0.617 2.279 0.048 RESID 111 (F): ----- 0.090 0.098 -1.563 -0.277 ----- RESID 112 (A): 4.428 -0.174 1.790 1.272 -0.706 0.724 RESID 113 (E): 0.870 0.079 0.717 -0.249 0.312 0.177 RESID 114 (S): ----- -0.263 1.892 -0.137 0.431 ----- RESID 115 (E): -1.568 -0.156 1.572 -0.959 0.734 -0.177 RESID 116 (T): 2.456 -0.178 -0.079 -0.142 0.680 0.277 RESID 117 (L): 2.613 -0.191 -0.367 -1.865 0.393 -0.287 DATA CS_STAT_INFO N RMS: 3.200 ppm Count: 108 Average Difference: -0.590 +/- 3.159 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 119 Average Difference: -0.081 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.212 ppm Count: 108 Average Difference: -0.280 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 1.330 ppm Count: 115 Average Difference: -0.014 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 108 Average Difference: -0.166 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 108 Average Difference: -0.245 +/- 0.535 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 121.981 -3.143 RESID 2 (D): HA 4.584 4.584 4.657 -0.073 RESID 2 (D): C 175.880 175.880 175.594 0.286 RESID 2 (D): CA 54.177 54.177 53.381 0.796 RESID 2 (D): CB 41.137 41.137 41.385 -0.248 RESID 2 (D): H 8.255 8.255 8.473 -0.218 RESID 3 (E): N 121.777 121.777 119.812 1.965 RESID 3 (E): HA 4.569 4.569 4.539 0.030 RESID 3 (E): CA 54.319 54.319 53.949 0.370 RESID 3 (E): CB 29.818 29.818 30.397 -0.579 RESID 3 (E): H 8.103 8.103 7.761 0.342 RESID 4 (P): HA 4.370 4.370 4.368 0.002 RESID 4 (P): CA 63.576 63.576 63.607 -0.031 RESID 4 (P): CB 32.205 32.205 30.329 1.876 RESID 5 (A): HA 4.038 4.038 4.440 -0.402 RESID 5 (A): C 175.544 175.544 176.311 -0.767 RESID 5 (A): CA 54.505 54.505 53.024 1.481 RESID 5 (A): CB 19.546 19.546 20.607 -1.060 RESID 6 (Y): N 107.946 107.946 114.635 -6.689 RESID 6 (Y): HA 4.647 4.647 4.856 -0.209 RESID 6 (Y): C 173.349 173.349 174.391 -1.042 RESID 6 (Y): CA 55.269 55.269 56.953 -1.684 RESID 6 (Y): CB 39.125 39.125 38.604 0.521 RESID 6 (Y): H 6.932 6.932 7.597 -0.665 RESID 7 (L): N 120.020 120.020 120.453 -0.433 RESID 7 (L): HA 4.716 4.716 4.329 0.387 RESID 7 (L): C 176.112 176.112 176.430 -0.318 RESID 7 (L): CA 52.914 52.914 56.288 -3.374 RESID 7 (L): CB 43.100 43.100 41.754 1.346 RESID 7 (L): H 8.863 8.863 7.759 1.104 RESID 8 (T): N 106.336 106.336 117.839 -11.503 RESID 8 (T): HA 4.743 4.743 4.081 0.662 RESID 8 (T): C 177.172 177.172 174.006 3.166 RESID 8 (T): CA 59.716 59.716 62.344 -2.628 RESID 8 (T): CB 71.777 71.777 69.723 2.054 RESID 8 (T): H 7.412 7.412 7.860 -0.448 RESID 9 (V): N 122.980 122.980 121.841 1.139 RESID 9 (V): HA 3.320 3.320 3.554 -0.234 RESID 9 (V): C 176.630 176.630 176.956 -0.326 RESID 9 (V): CA 65.482 65.482 65.222 0.260 RESID 9 (V): CB 32.041 32.041 32.244 -0.203 RESID 9 (V): H 8.813 8.813 8.021 0.792 RESID 10 (G): N 115.127 115.127 113.881 1.246 RESID 10 (G): C 174.375 174.375 174.036 0.339 RESID 10 (G): CA 44.561 44.561 44.963 -0.402 RESID 10 (G): H 9.113 9.113 8.557 0.556 RESID 11 (T): N 117.514 117.514 115.368 2.146 RESID 11 (T): HA 5.156 5.156 4.612 0.544 RESID 11 (T): C 173.966 173.966 172.160 1.806 RESID 11 (T): CA 64.658 64.658 60.267 4.391 RESID 11 (T): CB 69.413 69.413 70.347 -0.934 RESID 11 (T): H 7.572 7.572 7.491 0.081 RESID 12 (D): N 127.321 127.321 120.394 6.927 RESID 12 (D): HA 5.136 5.136 5.000 0.136 RESID 12 (D): C 173.250 173.250 175.582 -2.332 RESID 12 (D): CA 54.939 54.939 53.773 1.166 RESID 12 (D): CB 41.760 41.760 42.661 -0.901 RESID 12 (D): H 8.610 8.610 8.401 0.209 RESID 13 (V): N 115.580 115.580 121.013 -5.433 RESID 13 (V): HA 5.002 5.002 4.719 0.283 RESID 13 (V): C 174.516 174.516 173.567 0.949 RESID 13 (V): CA 58.807 58.807 59.544 -0.737 RESID 13 (V): CB 36.367 36.367 36.120 0.247 RESID 13 (V): H 8.766 8.766 9.034 -0.268 RESID 14 (S): N 115.027 115.027 113.820 1.207 RESID 14 (S): HA 5.343 5.343 5.351 -0.008 RESID 14 (S): C 173.422 173.422 173.624 -0.202 RESID 14 (S): CA 57.514 57.514 57.119 0.395 RESID 14 (S): CB 64.921 64.921 65.110 -0.189 RESID 14 (S): H 8.811 8.811 8.559 0.252 RESID 15 (A): N 125.480 125.480 123.581 1.899 RESID 15 (A): HA 5.149 5.149 5.222 -0.073 RESID 15 (A): C 175.845 175.845 176.136 -0.291 RESID 15 (A): CA 50.674 50.674 50.839 -0.165 RESID 15 (A): CB 23.037 23.037 22.536 0.501 RESID 15 (A): H 9.245 9.245 9.209 0.036 RESID 16 (K): N 123.289 123.289 126.991 -3.702 RESID 16 (K): HA 4.058 4.058 4.650 -0.592 RESID 16 (K): C 175.747 175.747 175.297 0.450 RESID 16 (K): CA 56.763 56.763 56.204 0.559 RESID 16 (K): CB 32.022 32.022 32.431 -0.409 RESID 16 (K): H 8.784 8.784 8.793 -0.009 RESID 17 (Y): N 127.536 127.536 122.799 4.737 RESID 17 (Y): HA 4.459 4.459 4.706 -0.247 RESID 17 (Y): C 175.738 175.738 175.298 0.440 RESID 17 (Y): CA 57.345 57.345 56.394 0.951 RESID 17 (Y): CB 40.396 40.396 40.493 -0.097 RESID 17 (Y): H 8.920 8.920 8.921 -0.001 RESID 18 (R): N 125.391 125.391 126.152 -0.761 RESID 18 (R): HA 3.540 3.540 3.994 -0.454 RESID 18 (R): CA 56.973 56.973 56.450 0.523 RESID 18 (R): CB 27.470 27.470 29.209 -1.739 RESID 18 (R): H 8.862 8.862 9.272 -0.410 RESID 19 (G): N 103.803 103.803 102.507 1.296 RESID 19 (G): C 173.241 173.241 173.140 0.101 RESID 19 (G): CA 45.555 45.555 44.574 0.981 RESID 19 (G): H 8.421 8.421 8.252 0.169 RESID 20 (A): N 123.345 123.345 122.985 0.360 RESID 20 (A): HA 4.679 4.679 4.515 0.164 RESID 20 (A): C 175.925 175.925 174.911 1.014 RESID 20 (A): CA 50.596 50.596 50.629 -0.033 RESID 20 (A): CB 21.842 21.842 21.064 0.778 RESID 20 (A): H 7.628 7.628 7.147 0.481 RESID 21 (F): N 120.481 120.481 119.178 1.303 RESID 21 (F): HA 4.683 4.683 5.518 -0.835 RESID 21 (F): C 176.534 176.534 175.502 1.032 RESID 21 (F): CA 59.640 59.640 54.914 4.726 RESID 21 (F): CB 39.526 39.526 39.018 0.508 RESID 21 (F): H 8.825 8.825 7.598 1.227 RESID 22 (C): N 123.407 123.407 122.105 1.302 RESID 22 (C): HA 4.933 4.933 4.883 0.050 RESID 22 (C): C 173.442 173.442 174.147 -0.705 RESID 22 (C): CA 57.948 57.948 57.631 0.317 RESID 22 (C): CB 31.796 31.796 31.747 0.049 RESID 22 (C): H 9.190 9.190 8.993 0.197 RESID 23 (E): N 122.584 122.584 120.595 1.989 RESID 23 (E): HA 4.669 4.669 4.263 0.406 RESID 23 (E): C 175.777 175.777 175.097 0.680 RESID 23 (E): CA 57.336 57.336 57.693 -0.357 RESID 23 (E): CB 30.404 30.404 29.755 0.649 RESID 23 (E): H 8.859 8.859 8.640 0.219 RESID 24 (A): N 124.260 124.260 125.487 -1.227 RESID 24 (A): HA 4.774 4.774 5.479 -0.705 RESID 24 (A): C 175.597 175.597 175.206 0.391 RESID 24 (A): CA 50.732 50.732 50.983 -0.251 RESID 24 (A): CB 23.122 23.122 23.913 -0.791 RESID 24 (A): H 9.028 9.028 9.179 -0.151 RESID 25 (K): N 117.881 117.881 121.992 -4.111 RESID 25 (K): HA 5.198 5.198 4.796 0.402 RESID 25 (K): C 177.312 177.312 176.142 1.170 RESID 25 (K): CA 54.473 54.473 53.701 0.772 RESID 25 (K): CB 36.623 36.623 35.136 1.487 RESID 25 (K): H 7.775 7.775 8.097 -0.322 RESID 26 (I): N 121.381 121.381 127.912 -6.531 RESID 26 (I): HA 3.931 3.931 4.088 -0.157 RESID 26 (I): C 175.564 175.564 176.315 -0.751 RESID 26 (I): CA 63.218 63.218 63.086 0.133 RESID 26 (I): CB 37.161 37.161 36.670 0.490 RESID 26 (I): H 8.263 8.263 8.258 0.005 RESID 27 (K): N 133.622 133.622 127.201 6.421 RESID 27 (K): HA 4.507 4.507 4.462 0.045 RESID 27 (K): C 175.345 175.345 176.996 -1.651 RESID 27 (K): CA 57.910 57.910 56.700 1.210 RESID 27 (K): CB 35.390 35.390 34.026 1.365 RESID 27 (K): H 9.789 9.789 9.280 0.509 RESID 28 (T): N 111.411 111.411 116.023 -4.612 RESID 28 (T): HA 4.619 4.619 4.525 0.094 RESID 28 (T): C 172.160 172.160 172.652 -0.492 RESID 28 (T): CA 61.408 61.408 61.231 0.177 RESID 28 (T): CB 72.257 72.257 71.705 0.552 RESID 28 (T): H 7.752 7.752 7.811 -0.059 RESID 29 (V): N 124.542 124.542 122.563 1.979 RESID 29 (V): HA 4.519 4.519 4.640 -0.121 RESID 29 (V): C 175.001 175.001 174.620 0.381 RESID 29 (V): CA 61.426 61.426 62.035 -0.609 RESID 29 (V): CB 35.360 35.360 34.583 0.777 RESID 29 (V): H 8.951 8.951 8.647 0.304 RESID 30 (K): N 130.131 130.131 128.919 1.212 RESID 30 (K): HA 4.634 4.634 4.721 -0.087 RESID 30 (K): C 175.253 175.253 174.923 0.330 RESID 30 (K): CA 54.549 54.549 55.047 -0.499 RESID 30 (K): CB 32.410 32.410 35.022 -2.612 RESID 30 (K): H 8.570 8.570 8.394 0.176 RESID 31 (R): N 127.465 127.465 124.683 2.782 RESID 31 (R): HA 4.017 4.017 4.343 -0.326 RESID 31 (R): C 176.421 176.421 175.426 0.995 RESID 31 (R): CA 56.724 56.724 56.052 0.672 RESID 31 (R): CB 31.226 31.226 29.578 1.648 RESID 31 (R): H 8.595 8.595 8.676 -0.081 RESID 32 (L): N 131.059 131.059 126.452 4.607 RESID 32 (L): HA 4.359 4.359 4.508 -0.149 RESID 32 (L): C 173.077 173.077 176.483 -3.406 RESID 32 (L): CA 56.637 56.637 54.894 1.743 RESID 32 (L): CB 43.333 43.333 43.136 0.197 RESID 32 (L): H 8.616 8.616 8.517 0.099 RESID 33 (V): N 127.121 127.121 118.030 9.091 RESID 33 (V): HA 4.791 4.791 4.166 0.625 RESID 33 (V): C 175.123 175.123 174.758 0.365 RESID 33 (V): CA 60.656 60.656 62.001 -1.345 RESID 33 (V): CB 34.205 34.205 33.457 0.748 RESID 33 (V): H 9.038 9.038 8.256 0.782 RESID 34 (K): N 125.690 125.690 128.133 -2.443 RESID 34 (K): HA 4.660 4.660 4.518 0.142 RESID 34 (K): C 175.669 175.669 175.867 -0.198 RESID 34 (K): CA 55.187 55.187 55.997 -0.810 RESID 34 (K): CB 33.157 33.157 31.860 1.297 RESID 34 (K): H 8.960 8.960 9.051 -0.091 RESID 35 (V): N 127.084 127.084 126.757 0.327 RESID 35 (V): HA 4.491 4.491 4.493 -0.002 RESID 35 (V): C 174.080 174.080 175.529 -1.449 RESID 35 (V): CA 61.135 61.135 61.662 -0.527 RESID 35 (V): CB 33.020 33.020 32.338 0.682 RESID 35 (V): H 9.319 9.319 9.161 0.158 RESID 36 (K): N 129.421 129.421 130.177 -0.756 RESID 36 (K): HA 5.168 5.168 4.891 0.277 RESID 36 (K): C 176.206 176.206 175.356 0.850 RESID 36 (K): CA 55.380 55.380 55.629 -0.249 RESID 36 (K): CB 34.432 34.432 32.892 1.540 RESID 36 (K): H 8.975 8.975 8.965 0.010 RESID 37 (V): N 120.090 120.090 123.498 -3.408 RESID 37 (V): HA 5.317 5.317 5.312 0.005 RESID 37 (V): C 173.716 173.716 174.041 -0.325 RESID 37 (V): CA 58.133 58.133 59.719 -1.586 RESID 37 (V): CB 35.047 35.047 34.642 0.406 RESID 37 (V): H 9.242 9.242 9.219 0.023 RESID 38 (L): N 123.377 123.377 125.873 -2.496 RESID 38 (L): HA 4.953 4.953 5.214 -0.261 RESID 38 (L): C 177.236 177.236 175.170 2.066 RESID 38 (L): CA 53.150 53.150 52.397 0.754 RESID 38 (L): CB 43.907 43.907 43.284 0.623 RESID 38 (L): H 8.949 8.949 8.958 -0.009 RESID 39 (L): N 127.652 127.652 128.780 -1.128 RESID 39 (L): HA 4.376 4.376 4.304 0.072 RESID 39 (L): C 177.898 177.898 177.236 0.662 RESID 39 (L): CA 55.332 55.332 55.188 0.144 RESID 39 (L): CB 40.695 40.695 42.195 -1.500 RESID 39 (L): H 9.341 9.341 8.651 0.690 RESID 40 (K): N 124.530 124.530 124.331 0.199 RESID 40 (K): HA 4.022 4.022 4.003 0.019 RESID 40 (K): C 179.076 179.076 177.691 1.385 RESID 40 (K): CA 58.786 58.786 58.326 0.460 RESID 40 (K): CB 32.793 32.793 32.224 0.569 RESID 40 (K): H 8.173 8.173 8.315 -0.142 RESID 41 (Q): N 116.335 116.335 120.001 -3.666 RESID 41 (Q): HA 4.078 4.078 4.074 0.004 RESID 41 (Q): C 177.007 177.007 176.282 0.725 RESID 41 (Q): CA 58.678 58.678 58.568 0.110 RESID 41 (Q): CB 28.351 28.351 28.649 -0.298 RESID 41 (Q): H 9.138 9.138 7.882 1.256 RESID 42 (D): N 113.539 113.539 114.932 -1.393 RESID 42 (D): HA 4.683 4.683 4.607 0.076 RESID 42 (D): C 175.950 175.950 175.896 0.054 RESID 42 (D): CA 53.303 53.303 53.274 0.029 RESID 42 (D): CB 41.909 41.909 41.605 0.304 RESID 42 (D): H 7.208 7.208 7.764 -0.556 RESID 43 (N): N 115.502 115.502 117.355 -1.853 RESID 43 (N): HA 4.483 4.483 4.401 0.082 RESID 43 (N): C 174.656 174.656 173.986 0.670 RESID 43 (N): CA 54.722 54.722 54.395 0.327 RESID 43 (N): CB 38.143 38.143 37.247 0.896 RESID 43 (N): H 8.179 8.179 8.491 -0.312 RESID 44 (T): N 109.395 109.395 113.258 -3.863 RESID 44 (T): HA 4.530 4.530 4.596 -0.066 RESID 44 (T): C 173.736 173.736 172.746 0.990 RESID 44 (T): CA 61.091 61.091 60.687 0.404 RESID 44 (T): CB 71.334 71.334 71.338 -0.004 RESID 44 (T): H 7.697 7.697 7.689 0.008 RESID 45 (T): N 114.476 114.476 115.634 -1.158 RESID 45 (T): HA 5.573 5.573 5.397 0.176 RESID 45 (T): C 175.019 175.019 172.787 2.232 RESID 45 (T): CA 60.827 60.827 60.927 -0.100 RESID 45 (T): CB 71.075 71.075 72.252 -1.177 RESID 45 (T): H 8.395 8.395 8.183 0.212 RESID 46 (Q): N 122.621 122.621 121.087 1.534 RESID 46 (Q): HA 4.631 4.631 4.640 -0.009 RESID 46 (Q): C 172.975 172.975 173.351 -0.376 RESID 46 (Q): CA 54.370 54.370 54.939 -0.569 RESID 46 (Q): CB 32.553 32.553 31.922 0.631 RESID 46 (Q): H 8.816 8.816 9.176 -0.360 RESID 47 (L): N 125.035 125.035 123.852 1.183 RESID 47 (L): HA 5.190 5.190 4.855 0.335 RESID 47 (L): C 176.525 176.525 175.461 1.064 RESID 47 (L): CA 53.818 53.818 54.339 -0.521 RESID 47 (L): CB 43.173 43.173 42.797 0.376 RESID 47 (L): H 8.578 8.578 8.476 0.102 RESID 48 (V): N 120.214 120.214 120.949 -0.735 RESID 48 (V): HA 4.839 4.839 4.668 0.171 RESID 48 (V): C 174.721 174.721 173.950 0.771 RESID 48 (V): CA 58.835 58.835 59.021 -0.186 RESID 48 (V): CB 35.456 35.456 34.949 0.507 RESID 48 (V): H 9.217 9.217 8.215 1.002 RESID 49 (Q): N 118.650 118.650 117.882 0.768 RESID 49 (Q): HA 5.185 5.185 4.411 0.774 RESID 49 (Q): C 177.905 177.905 176.742 1.163 RESID 49 (Q): CA 54.900 54.900 55.722 -0.822 RESID 49 (Q): CB 30.656 30.656 29.665 0.991 RESID 49 (Q): H 8.352 8.352 8.367 -0.015 RESID 50 (D): N 119.627 119.627 118.899 0.728 RESID 50 (D): HA 3.992 3.992 4.388 -0.396 RESID 50 (D): C 176.538 176.538 176.699 -0.161 RESID 50 (D): CA 57.977 57.977 56.099 1.877 RESID 50 (D): CB 40.901 40.901 40.663 0.238 RESID 50 (D): H 8.740 8.740 8.470 0.270 RESID 51 (D): N 116.688 116.688 117.009 -0.321 RESID 51 (D): HA 4.560 4.560 4.504 0.056 RESID 51 (D): C 177.172 177.172 177.424 -0.252 RESID 51 (D): CA 55.237 55.237 56.211 -0.974 RESID 51 (D): CB 39.358 39.358 41.188 -1.829 RESID 51 (D): H 8.275 8.275 8.522 -0.247 RESID 52 (Q): N 117.840 117.840 116.579 1.261 RESID 52 (Q): HA 4.450 4.450 4.293 0.157 RESID 52 (Q): C 174.622 174.622 176.615 -1.993 RESID 52 (Q): CA 55.221 55.221 56.365 -1.144 RESID 52 (Q): CB 29.899 29.899 29.290 0.610 RESID 52 (Q): H 8.115 8.115 7.772 0.343 RESID 53 (V): N 118.882 118.882 120.370 -1.488 RESID 53 (V): HA 4.597 4.597 4.867 -0.270 RESID 53 (V): C 174.935 174.935 174.981 -0.046 RESID 53 (V): CA 61.655 61.655 61.441 0.213 RESID 53 (V): CB 33.940 33.940 34.327 -0.387 RESID 53 (V): H 7.610 7.610 7.440 0.170 RESID 54 (K): N 128.246 128.246 125.615 2.631 RESID 54 (K): HA 4.731 4.731 4.728 0.003 RESID 54 (K): C 175.345 175.345 175.683 -0.338 RESID 54 (K): CA 55.359 55.359 54.873 0.486 RESID 54 (K): CB 33.828 33.828 32.974 0.854 RESID 54 (K): H 9.315 9.315 9.072 0.243 RESID 55 (G): N 116.407 116.407 111.649 4.758 RESID 55 (G): C 178.270 178.270 171.610 6.660 RESID 55 (G): CA 43.534 43.534 44.533 -0.999 RESID 55 (G): H 8.407 8.407 7.955 0.452 RESID 56 (P): HA 4.273 4.273 4.402 -0.129 RESID 56 (P): C 175.591 175.591 176.293 -0.702 RESID 56 (P): CA 62.441 62.441 62.847 -0.406 RESID 56 (P): CB 32.222 32.222 32.212 0.009 RESID 57 (L): N 119.970 119.970 123.313 -3.343 RESID 57 (L): HA 4.270 4.270 4.531 -0.261 RESID 57 (L): C 175.091 175.091 175.781 -0.690 RESID 57 (L): CA 52.372 52.372 53.662 -1.290 RESID 57 (L): CB 39.873 39.873 40.041 -0.168 RESID 57 (L): H 8.168 8.168 8.324 -0.156 RESID 58 (R): N 123.115 123.115 122.748 0.367 RESID 58 (R): HA 4.490 4.490 4.546 -0.056 RESID 58 (R): C 174.954 174.954 174.797 0.157 RESID 58 (R): CA 54.351 54.351 54.122 0.229 RESID 58 (R): CB 33.535 33.535 33.599 -0.064 RESID 58 (R): H 7.273 7.273 7.729 -0.456 RESID 59 (V): N 125.715 125.715 125.014 0.701 RESID 59 (V): HA 3.262 3.262 3.676 -0.414 RESID 59 (V): C 177.394 177.394 176.387 1.007 RESID 59 (V): CA 66.212 66.212 65.117 1.095 RESID 59 (V): CB 30.977 30.977 31.698 -0.721 RESID 59 (V): H 9.002 9.002 8.717 0.285 RESID 60 (G): N 116.635 116.635 115.894 0.741 RESID 60 (G): C 173.529 173.529 173.539 -0.010 RESID 60 (G): CA 44.744 44.744 44.703 0.041 RESID 60 (G): H 9.127 9.127 8.818 0.309 RESID 61 (A): N 122.930 122.930 122.909 0.021 RESID 61 (A): HA 4.298 4.298 4.696 -0.398 RESID 61 (A): C 176.220 176.220 176.242 -0.022 RESID 61 (A): CA 52.556 52.556 50.334 2.222 RESID 61 (A): CB 20.509 20.509 21.002 -0.493 RESID 61 (A): H 7.979 7.979 8.277 -0.298 RESID 62 (I): N 120.945 120.945 122.828 -1.883 RESID 62 (I): HA 4.779 4.779 4.643 0.136 RESID 62 (I): C 176.655 176.655 176.160 0.495 RESID 62 (I): CA 60.922 60.922 61.572 -0.649 RESID 62 (I): CB 37.380 37.380 37.868 -0.488 RESID 62 (I): H 8.031 8.031 8.519 -0.488 RESID 63 (V): N 121.115 121.115 123.642 -2.527 RESID 63 (V): HA 4.956 4.956 4.654 0.302 RESID 63 (V): C 174.534 174.534 173.733 0.801 RESID 63 (V): CA 58.974 58.974 58.669 0.305 RESID 63 (V): CB 35.771 35.771 34.583 1.188 RESID 63 (V): H 9.167 9.167 8.915 0.252 RESID 64 (E): N 117.558 117.558 119.769 -2.211 RESID 64 (E): HA 5.289 5.289 5.625 -0.336 RESID 64 (E): C 176.187 176.187 175.906 0.281 RESID 64 (E): CA 54.543 54.543 55.123 -0.580 RESID 64 (E): CB 33.620 33.620 32.687 0.933 RESID 64 (E): H 8.377 8.377 8.229 0.148 RESID 65 (T): N 115.975 115.975 118.639 -2.664 RESID 65 (T): HA 5.450 5.450 4.883 0.567 RESID 65 (T): C 173.105 173.105 174.339 -1.234 RESID 65 (T): CA 59.430 59.430 60.150 -0.720 RESID 65 (T): CB 71.112 71.112 71.077 0.035 RESID 65 (T): H 9.359 9.359 8.454 0.905 RESID 66 (R): N 127.021 127.021 127.477 -0.456 RESID 66 (R): HA 4.152 4.152 4.019 0.133 RESID 66 (R): C 177.079 177.079 176.770 0.309 RESID 66 (R): CA 56.124 56.124 56.855 -0.730 RESID 66 (R): CB 30.922 30.922 30.866 0.056 RESID 66 (R): H 8.548 8.548 8.044 0.504 RESID 67 (T): N 117.840 117.840 115.790 2.050 RESID 67 (T): HA 4.632 4.632 4.613 0.019 RESID 67 (T): C 177.214 177.214 175.778 1.436 RESID 67 (T): CA 60.808 60.808 60.199 0.609 RESID 67 (T): CB 70.595 70.595 71.420 -0.825 RESID 67 (T): H 8.534 8.534 8.301 0.233 RESID 68 (S): HA 3.956 3.956 4.262 -0.306 RESID 68 (S): C 175.134 175.134 175.268 -0.134 RESID 68 (S): CA 61.543 61.543 60.396 1.147 RESID 68 (S): CB 62.934 62.934 62.855 0.079 RESID 69 (D): N 118.728 118.728 120.586 -1.858 RESID 69 (D): HA 4.650 4.650 4.644 0.006 RESID 69 (D): C 177.078 177.078 176.867 0.211 RESID 69 (D): CA 53.419 53.419 54.281 -0.862 RESID 69 (D): CB 40.220 40.220 41.184 -0.964 RESID 69 (D): H 7.901 7.901 8.067 -0.166 RESID 70 (G): N 108.573 108.573 106.128 2.445 RESID 70 (G): C 174.047 174.047 174.614 -0.567 RESID 70 (G): CA 45.067 45.067 44.661 0.406 RESID 70 (G): H 8.142 8.142 7.459 0.683 RESID 71 (S): N 117.024 117.024 115.801 1.223 RESID 71 (S): HA 4.469 4.469 4.377 0.092 RESID 71 (S): C 173.326 173.326 173.425 -0.099 RESID 71 (S): CA 57.966 57.966 59.152 -1.186 RESID 71 (S): CB 64.150 64.150 64.148 0.002 RESID 71 (S): H 7.995 7.995 7.556 0.439 RESID 72 (F): N 120.403 120.403 118.104 2.299 RESID 72 (F): HA 5.276 5.276 5.285 -0.009 RESID 72 (F): C 176.392 176.392 175.551 0.841 RESID 72 (F): CA 57.829 57.829 57.318 0.511 RESID 72 (F): CB 41.489 41.489 42.635 -1.146 RESID 72 (F): H 8.827 8.827 8.446 0.381 RESID 73 (Q): N 119.800 119.800 120.862 -1.062 RESID 73 (Q): HA 4.887 4.887 4.712 0.175 RESID 73 (Q): C 174.916 174.916 173.919 0.997 RESID 73 (Q): CA 53.657 53.657 54.073 -0.416 RESID 73 (Q): CB 32.657 32.657 33.681 -1.024 RESID 73 (Q): H 9.081 9.081 8.938 0.143 RESID 74 (E): N 122.621 122.621 120.980 1.641 RESID 74 (E): HA 4.773 4.773 4.474 0.299 RESID 74 (E): C 176.401 176.401 175.242 1.159 RESID 74 (E): CA 57.412 57.412 56.708 0.704 RESID 74 (E): CB 31.253 31.253 30.635 0.618 RESID 74 (E): H 8.825 8.825 8.755 0.070 RESID 75 (A): N 127.763 127.763 127.945 -0.182 RESID 75 (A): HA 5.175 5.175 4.941 0.234 RESID 75 (A): C 174.160 174.160 175.017 -0.857 RESID 75 (A): CA 50.978 50.978 50.451 0.527 RESID 75 (A): CB 24.503 24.503 22.935 1.568 RESID 75 (A): H 9.324 9.324 9.324 0.000 RESID 76 (I): N 118.335 118.335 117.203 1.132 RESID 76 (I): HA 5.222 5.222 4.878 0.344 RESID 76 (I): C 177.150 177.150 175.345 1.805 RESID 76 (I): CA 59.117 59.117 59.539 -0.422 RESID 76 (I): CB 41.890 41.890 41.951 -0.061 RESID 76 (I): H 8.649 8.649 8.301 0.348 RESID 77 (I): N 124.619 124.619 123.732 0.887 RESID 77 (I): HA 4.098 4.098 4.366 -0.268 RESID 77 (I): C 176.739 176.739 176.606 0.133 RESID 77 (I): CA 63.987 63.987 62.405 1.582 RESID 77 (I): CB 37.024 37.024 38.474 -1.450 RESID 77 (I): H 8.349 8.349 9.087 -0.738 RESID 78 (S): N 126.780 126.780 121.810 4.970 RESID 78 (S): HA 4.699 4.699 4.708 -0.009 RESID 78 (S): C 174.118 174.118 174.082 0.036 RESID 78 (S): CA 58.907 58.907 58.566 0.341 RESID 78 (S): CB 64.727 64.727 65.030 -0.303 RESID 78 (S): H 9.710 9.710 9.374 0.336 RESID 79 (K): N 121.177 121.177 119.486 1.691 RESID 79 (K): HA 4.382 4.382 4.461 -0.079 RESID 79 (K): C 173.010 173.010 173.795 -0.785 RESID 79 (K): CA 56.673 56.673 56.690 -0.017 RESID 79 (K): CB 36.865 36.865 35.956 0.909 RESID 79 (K): H 7.868 7.868 7.484 0.384 RESID 80 (L): N 125.102 125.102 120.952 4.150 RESID 80 (L): HA 5.026 5.026 5.333 -0.307 RESID 80 (L): C 175.819 175.819 176.039 -0.220 RESID 80 (L): CA 54.106 54.106 54.729 -0.623 RESID 80 (L): CB 45.553 45.553 44.799 0.754 RESID 80 (L): H 8.692 8.692 8.434 0.258 RESID 81 (T): N 118.106 118.106 117.970 0.136 RESID 81 (T): HA 4.546 4.546 4.622 -0.076 RESID 81 (T): C 173.018 173.018 174.355 -1.337 RESID 81 (T): CA 61.754 61.754 60.687 1.067 RESID 81 (T): CB 71.851 71.851 70.411 1.440 RESID 81 (T): H 8.750 8.750 9.087 -0.337 RESID 82 (D): N 126.599 126.599 128.119 -1.520 RESID 82 (D): HA 4.840 4.840 4.518 0.322 RESID 82 (D): CA 54.829 54.829 55.968 -1.139 RESID 82 (D): CB 39.634 39.634 41.183 -1.549 RESID 82 (D): H 9.339 9.339 8.894 0.445 RESID 83 (A): N 136.152 136.152 126.716 9.436 RESID 83 (A): HA 4.680 4.680 4.430 0.250 RESID 83 (A): C 176.560 176.560 176.785 -0.225 RESID 83 (A): CA 50.776 50.776 50.783 -0.007 RESID 83 (A): CB 18.906 18.906 20.211 -1.305 RESID 83 (A): H 9.113 9.113 7.891 1.222 RESID 84 (S): N 116.369 116.369 115.853 0.516 RESID 84 (S): HA 4.475 4.475 4.536 -0.061 RESID 84 (S): C 173.808 173.808 173.912 -0.104 RESID 84 (S): CA 59.766 59.766 60.320 -0.554 RESID 84 (S): CB 63.351 63.351 64.152 -0.801 RESID 84 (S): H 8.317 8.317 7.815 0.502 RESID 85 (W): N 119.723 119.723 120.886 -1.163 RESID 85 (W): HA 4.799 4.799 4.563 0.236 RESID 85 (W): C 175.608 175.608 174.606 1.002 RESID 85 (W): CA 56.558 56.558 55.721 0.837 RESID 85 (W): CB 31.865 31.865 32.645 -0.780 RESID 85 (W): H 8.077 8.077 7.916 0.161 RESID 86 (Y): N 124.309 124.309 122.345 1.964 RESID 86 (Y): HA 4.992 4.992 5.779 -0.787 RESID 86 (Y): CA 57.639 57.639 54.997 2.642 RESID 86 (Y): CB 40.742 40.742 40.376 0.366 RESID 86 (Y): H 9.610 9.610 7.983 1.627 RESID 87 (T): N 122.657 122.657 118.316 4.341 RESID 87 (T): HA 5.310 5.310 5.145 0.165 RESID 87 (T): C 174.290 174.290 174.306 -0.016 RESID 87 (T): CA 62.660 62.660 61.735 0.925 RESID 87 (T): CB 68.822 68.822 70.300 -1.478 RESID 87 (T): H 9.325 9.325 8.615 0.710 RESID 88 (V): N 123.613 123.613 122.393 1.220 RESID 88 (V): HA 5.083 5.083 5.056 0.027 RESID 88 (V): C 172.726 172.726 174.103 -1.377 RESID 88 (V): CA 58.071 58.071 59.190 -1.119 RESID 88 (V): CB 33.404 33.404 33.845 -0.441 RESID 88 (V): H 9.442 9.442 9.199 0.243 RESID 89 (V): N 119.286 119.286 118.968 0.318 RESID 89 (V): HA 4.918 4.918 4.663 0.255 RESID 89 (V): C 176.176 176.176 174.773 1.403 RESID 89 (V): CA 59.360 59.360 59.694 -0.334 RESID 89 (V): CB 34.782 34.782 35.309 -0.527 RESID 89 (V): H 8.435 8.435 7.761 0.674 RESID 90 (F): N 127.934 127.934 126.391 1.543 RESID 90 (F): HA 4.747 4.747 4.895 -0.148 RESID 90 (F): C 177.731 177.731 177.823 -0.092 RESID 90 (F): CA 58.065 58.065 56.046 2.019 RESID 90 (F): CB 40.317 40.317 39.480 0.837 RESID 90 (F): H 8.735 8.735 8.147 0.588 RESID 91 (D): N 121.603 121.603 122.875 -1.272 RESID 91 (D): HA 4.357 4.357 4.396 -0.039 RESID 91 (D): CA 57.471 57.471 56.849 0.623 RESID 91 (D): CB 40.659 40.659 40.887 -0.228 RESID 91 (D): H 9.276 9.276 9.319 -0.043 RESID 92 (D): N 116.273 116.273 117.419 -1.146 RESID 92 (D): HA 4.574 4.574 4.610 -0.036 RESID 92 (D): C 177.618 177.618 176.997 0.621 RESID 92 (D): CA 53.476 53.476 54.752 -1.276 RESID 92 (D): CB 40.128 40.128 40.983 -0.855 RESID 92 (D): H 8.018 8.018 8.224 -0.206 RESID 93 (G): N 109.042 109.042 108.122 0.920 RESID 93 (G): C 174.406 174.406 173.752 0.654 RESID 93 (G): CA 45.053 45.053 44.975 0.078 RESID 93 (G): H 8.347 8.347 8.223 0.124 RESID 94 (D): N 123.182 123.182 120.618 2.564 RESID 94 (D): HA 4.702 4.702 4.840 -0.138 RESID 94 (D): C 174.620 174.620 174.738 -0.118 RESID 94 (D): CA 54.745 54.745 52.638 2.107 RESID 94 (D): CB 41.303 41.303 42.386 -1.083 RESID 94 (D): H 8.274 8.274 8.109 0.165 RESID 95 (E): N 118.149 118.149 115.699 2.450 RESID 95 (E): HA 5.786 5.786 4.800 0.986 RESID 95 (E): C 177.640 177.640 174.992 2.648 RESID 95 (E): CA 54.231 54.231 54.768 -0.537 RESID 95 (E): CB 33.865 33.865 32.875 0.990 RESID 95 (E): H 8.387 8.387 8.273 0.114 RESID 96 (R): N 119.834 119.834 123.612 -3.778 RESID 96 (R): HA 4.865 4.865 4.692 0.173 RESID 96 (R): C 174.721 174.721 174.354 0.367 RESID 96 (R): CA 54.026 54.026 54.741 -0.715 RESID 96 (R): CB 35.178 35.178 34.859 0.319 RESID 96 (R): H 8.519 8.519 8.112 0.407 RESID 97 (T): N 120.385 120.385 118.256 2.129 RESID 97 (T): HA 5.441 5.441 5.485 -0.044 RESID 97 (T): C 174.023 174.023 174.209 -0.186 RESID 97 (T): CA 62.804 62.804 61.019 1.785 RESID 97 (T): CB 69.487 69.487 68.902 0.585 RESID 97 (T): H 9.008 9.008 8.203 0.805 RESID 98 (L): N 128.226 128.226 122.898 5.328 RESID 98 (L): HA 5.190 5.190 5.154 0.036 RESID 98 (L): C 175.844 175.844 174.941 0.903 RESID 98 (L): CA 53.907 53.907 53.348 0.559 RESID 98 (L): CB 47.907 47.907 45.018 2.889 RESID 98 (L): H 9.703 9.703 8.588 1.115 RESID 99 (R): N 118.418 118.418 119.141 -0.723 RESID 99 (R): HA 4.618 4.618 4.579 0.039 RESID 99 (R): C 178.108 178.108 176.733 1.375 RESID 99 (R): CA 53.416 53.416 54.626 -1.210 RESID 99 (R): CB 31.262 31.262 31.868 -0.606 RESID 99 (R): H 8.681 8.681 8.537 0.144 RESID 100 (R): N 120.566 120.566 120.780 -0.214 RESID 100 (R): HA 3.835 3.835 4.030 -0.195 RESID 100 (R): C 177.729 177.729 177.829 -0.100 RESID 100 (R): CA 57.899 57.899 59.757 -1.858 RESID 100 (R): CB 30.214 30.214 29.754 0.460 RESID 100 (R): H 9.952 9.952 8.930 1.022 RESID 101 (T): N 102.896 102.896 112.399 -9.503 RESID 101 (T): HA 4.283 4.283 3.972 0.311 RESID 101 (T): C 176.169 176.169 174.618 1.551 RESID 101 (T): CA 62.961 62.961 65.412 -2.450 RESID 101 (T): CB 68.563 68.563 68.085 0.478 RESID 101 (T): H 7.420 7.420 8.416 -0.996 RESID 102 (S): N 116.855 116.855 114.025 2.830 RESID 102 (S): HA 4.762 4.762 2.682 2.080 RESID 102 (S): C 171.856 171.856 171.926 -0.070 RESID 102 (S): CA 59.275 59.275 56.821 2.454 RESID 102 (S): CB 64.945 64.945 63.028 1.917 RESID 102 (S): H 7.882 7.882 7.903 -0.021 RESID 103 (L): N 119.286 119.286 119.306 -0.020 RESID 103 (L): HA 5.201 5.201 5.254 -0.053 RESID 103 (L): C 175.980 175.980 176.039 -0.059 RESID 103 (L): CA 53.449 53.449 53.115 0.334 RESID 103 (L): CB 44.727 44.727 46.227 -1.500 RESID 103 (L): H 7.947 7.947 8.251 -0.304 RESID 104 (C): N 118.960 118.960 118.098 0.862 RESID 104 (C): HA 4.819 4.819 4.718 0.101 RESID 104 (C): C 174.284 174.284 175.719 -1.435 RESID 104 (C): CA 57.106 57.106 58.702 -1.596 RESID 104 (C): CB 29.803 29.803 27.207 2.596 RESID 104 (C): H 8.863 8.863 8.833 0.030 RESID 105 (L): N 125.715 125.715 122.375 3.340 RESID 105 (L): HA 4.404 4.404 4.038 0.366 RESID 105 (L): CA 55.000 55.000 57.528 -2.527 RESID 105 (L): CB 41.900 41.900 42.247 -0.347 RESID 105 (L): H 8.968 8.968 8.265 0.703 RESID 106 (K): HA 4.301 4.301 4.348 -0.047 RESID 106 (K): C 177.339 177.339 176.671 0.668 RESID 106 (K): CA 57.712 57.712 56.105 1.607 RESID 106 (K): CB 32.441 32.441 32.401 0.040 RESID 107 (G): N 111.957 111.957 110.623 1.334 RESID 107 (G): C 174.140 174.140 174.256 -0.116 RESID 107 (G): CA 45.157 45.157 44.416 0.741 RESID 107 (G): H 8.643 8.643 8.187 0.456 RESID 108 (E): N 120.090 120.090 120.434 -0.344 RESID 108 (E): HA 4.318 4.318 4.594 -0.276 RESID 108 (E): C 176.354 176.354 175.808 0.546 RESID 108 (E): CA 56.101 56.101 56.137 -0.036 RESID 108 (E): CB 30.579 30.579 31.091 -0.512 RESID 108 (E): H 8.158 8.158 7.628 0.530 RESID 109 (R): N 122.003 122.003 119.667 2.336 RESID 109 (R): C 175.731 175.731 174.332 1.399 RESID 109 (R): CA 55.916 55.916 54.019 1.897 RESID 109 (R): CB 30.635 30.635 33.685 -3.050 RESID 109 (R): H 8.510 8.510 8.578 -0.068 RESID 111 (F): HA 4.571 4.571 4.723 -0.152 RESID 111 (F): C 175.276 175.276 174.878 0.398 RESID 111 (F): CA 57.593 57.593 55.378 2.215 RESID 111 (F): CB 39.744 39.744 36.902 2.842 RESID 112 (A): N 125.996 125.996 122.102 3.894 RESID 112 (A): HA 4.303 4.303 4.660 -0.357 RESID 112 (A): C 177.575 177.575 177.930 -0.355 RESID 112 (A): CA 52.392 52.392 52.439 -0.047 RESID 112 (A): CB 19.520 19.520 19.896 -0.376 RESID 112 (A): H 8.391 8.391 8.291 0.100 RESID 113 (E): N 120.399 120.399 118.677 1.722 RESID 113 (E): HA 4.266 4.266 4.392 -0.126 RESID 113 (E): C 176.686 176.686 176.123 0.563 RESID 113 (E): CA 56.857 56.857 56.269 0.588 RESID 113 (E): CB 30.130 30.130 30.795 -0.665 RESID 113 (E): H 8.468 8.468 8.670 -0.202 RESID 114 (S): HA 4.353 4.353 4.566 -0.213 RESID 114 (S): C 174.525 174.525 173.885 0.640 RESID 114 (S): CA 58.492 58.492 58.356 0.136 RESID 114 (S): CB 63.942 63.942 63.566 0.376 RESID 115 (E): N 122.896 122.896 121.816 1.080 RESID 115 (E): HA 4.373 4.373 4.650 -0.277 RESID 115 (E): C 176.533 176.533 175.378 1.155 RESID 115 (E): CA 56.720 56.720 55.896 0.824 RESID 115 (E): CB 30.489 30.489 31.191 -0.702 RESID 115 (E): H 8.501 8.501 8.137 0.364 RESID 116 (T): N 115.874 115.874 113.311 2.563 RESID 116 (T): HA 4.345 4.345 4.566 -0.221 RESID 116 (T): C 174.303 174.303 174.075 0.228 RESID 116 (T): CA 61.908 61.908 61.621 0.287 RESID 116 (T): CB 69.782 69.782 69.626 0.156 RESID 116 (T): H 8.304 8.304 8.289 0.015 RESID 117 (L): N 125.712 125.712 120.487 5.225 RESID 117 (L): HA 4.360 4.360 4.743 -0.383 RESID 117 (L): C 176.245 176.245 176.992 -0.747 RESID 117 (L): CA 54.957 54.957 55.155 -0.198 RESID 117 (L): CB 42.448 42.448 42.151 0.297 RESID 117 (L): H 8.453 8.453 8.273 0.180 N HA C CA CB H RESID 3 (E): 1.965 0.030 ----- 0.370 -0.579 0.342 RESID 4 (P): ----- 0.002 ----- -0.031 1.876 ----- RESID 5 (A): ----- -0.402 -0.767 1.481 -1.060 ----- RESID 6 (Y): -6.689 -0.209 -1.042 -1.684 0.521 -0.665 RESID 7 (L): -0.433 0.387 -0.318 -3.374 1.346 1.104 RESID 8 (T): -11.503 0.662 3.166 -2.628 2.054 -0.448 RESID 9 (V): 1.139 -0.234 -0.326 0.260 -0.203 0.792 RESID 10 (G): 1.246 ----- 0.339 -0.402 ----- 0.556 RESID 11 (T): 2.146 0.544 1.806 4.391 -0.934 0.081 RESID 12 (D): 6.927 0.136 -2.332 1.166 -0.901 0.209 RESID 13 (V): -5.433 0.283 0.949 -0.737 0.247 -0.268 RESID 14 (S): 1.207 -0.008 -0.202 0.395 -0.189 0.252 RESID 15 (A): 1.899 -0.073 -0.291 -0.165 0.501 0.036 RESID 16 (K): -3.702 -0.592 0.450 0.559 -0.409 -0.009 RESID 17 (Y): 4.737 -0.247 0.440 0.951 -0.097 -0.001 RESID 18 (R): -0.761 -0.454 ----- 0.523 -1.739 -0.410 RESID 19 (G): 1.296 ----- 0.101 0.981 ----- 0.169 RESID 20 (A): 0.360 0.164 1.014 -0.033 0.778 0.481 RESID 21 (F): 1.303 -0.835 1.032 4.726 0.508 1.227 RESID 22 (C): 1.302 0.050 -0.705 0.317 0.049 0.197 RESID 23 (E): 1.989 0.406 0.680 -0.357 0.649 0.219 RESID 24 (A): -1.227 -0.705 0.391 -0.251 -0.791 -0.151 RESID 25 (K): -4.111 0.402 1.170 0.772 1.487 -0.322 RESID 26 (I): -6.531 -0.157 -0.751 0.133 0.490 0.005 RESID 27 (K): 6.421 0.045 -1.651 1.210 1.365 0.509 RESID 28 (T): -4.612 0.094 -0.492 0.177 0.552 -0.059 RESID 29 (V): 1.979 -0.121 0.381 -0.609 0.777 0.304 RESID 30 (K): 1.212 -0.087 0.330 -0.499 -2.612 0.176 RESID 31 (R): 2.782 -0.326 0.995 0.672 1.648 -0.081 RESID 32 (L): 4.607 -0.149 -3.406 1.743 0.197 0.099 RESID 33 (V): 9.091 0.625 0.365 -1.345 0.748 0.782 RESID 34 (K): -2.443 0.142 -0.198 -0.810 1.297 -0.091 RESID 35 (V): 0.327 -0.002 -1.449 -0.527 0.682 0.158 RESID 36 (K): -0.756 0.277 0.850 -0.249 1.540 0.010 RESID 37 (V): -3.408 0.005 -0.325 -1.586 0.406 0.023 RESID 38 (L): -2.496 -0.261 2.066 0.754 0.623 -0.009 RESID 39 (L): -1.128 0.072 0.662 0.144 -1.500 0.690 RESID 40 (K): 0.199 0.019 1.385 0.460 0.569 -0.142 RESID 41 (Q): -3.666 0.004 0.725 0.110 -0.298 1.256 RESID 42 (D): -1.393 0.076 0.054 0.029 0.304 -0.556 RESID 43 (N): -1.853 0.082 0.670 0.327 0.896 -0.312 RESID 44 (T): -3.863 -0.066 0.990 0.404 -0.004 0.008 RESID 45 (T): -1.158 0.176 2.232 -0.100 -1.177 0.212 RESID 46 (Q): 1.534 -0.009 -0.376 -0.569 0.631 -0.360 RESID 47 (L): 1.183 0.335 1.064 -0.521 0.376 0.102 RESID 48 (V): -0.735 0.171 0.771 -0.186 0.507 1.002 RESID 49 (Q): 0.768 0.774 1.163 -0.822 0.991 -0.015 RESID 50 (D): 0.728 -0.396 -0.161 1.877 0.238 0.270 RESID 51 (D): -0.321 0.056 -0.252 -0.974 -1.829 -0.247 RESID 52 (Q): 1.261 0.157 -1.993 -1.144 0.610 0.343 RESID 53 (V): -1.488 -0.270 -0.046 0.213 -0.387 0.170 RESID 54 (K): 2.631 0.003 -0.338 0.486 0.854 0.243 RESID 55 (G): 4.758 ----- 6.660 -0.999 ----- 0.452 RESID 56 (P): ----- -0.129 -0.702 -0.406 0.009 ----- RESID 57 (L): -3.343 -0.261 -0.690 -1.290 -0.168 -0.156 RESID 58 (R): 0.367 -0.056 0.157 0.229 -0.064 -0.456 RESID 59 (V): 0.701 -0.414 1.007 1.095 -0.721 0.285 RESID 60 (G): 0.741 ----- -0.010 0.041 ----- 0.309 RESID 61 (A): 0.021 -0.398 -0.022 2.222 -0.493 -0.298 RESID 62 (I): -1.883 0.136 0.495 -0.649 -0.488 -0.488 RESID 63 (V): -2.527 0.302 0.801 0.305 1.188 0.252 RESID 64 (E): -2.211 -0.336 0.281 -0.580 0.933 0.148 RESID 65 (T): -2.664 0.567 -1.234 -0.720 0.035 0.905 RESID 66 (R): -0.456 0.133 0.309 -0.730 0.056 0.504 RESID 67 (T): 2.050 0.019 1.436 0.609 -0.825 0.233 RESID 68 (S): ----- -0.306 -0.134 1.147 0.079 ----- RESID 69 (D): -1.858 0.006 0.211 -0.862 -0.964 -0.166 RESID 70 (G): 2.445 ----- -0.567 0.406 ----- 0.683 RESID 71 (S): 1.223 0.092 -0.099 -1.186 0.002 0.439 RESID 72 (F): 2.299 -0.009 0.841 0.511 -1.146 0.381 RESID 73 (Q): -1.062 0.175 0.997 -0.416 -1.024 0.143 RESID 74 (E): 1.641 0.299 1.159 0.704 0.618 0.070 RESID 75 (A): -0.182 0.234 -0.857 0.527 1.568 0.000 RESID 76 (I): 1.132 0.344 1.805 -0.422 -0.061 0.348 RESID 77 (I): 0.887 -0.268 0.133 1.582 -1.450 -0.738 RESID 78 (S): 4.970 -0.009 0.036 0.341 -0.303 0.336 RESID 79 (K): 1.691 -0.079 -0.785 -0.017 0.909 0.384 RESID 80 (L): 4.150 -0.307 -0.220 -0.623 0.754 0.258 RESID 81 (T): 0.136 -0.076 -1.337 1.067 1.440 -0.337 RESID 82 (D): -1.520 0.322 ----- -1.139 -1.549 0.445 RESID 83 (A): 9.436 0.250 -0.225 -0.007 -1.305 1.222 RESID 84 (S): 0.516 -0.061 -0.104 -0.554 -0.801 0.502 RESID 85 (W): -1.163 0.236 1.002 0.837 -0.780 0.161 RESID 86 (Y): 1.964 -0.787 ----- 2.642 0.366 1.627 RESID 87 (T): 4.341 0.165 -0.016 0.925 -1.478 0.710 RESID 88 (V): 1.220 0.027 -1.377 -1.119 -0.441 0.243 RESID 89 (V): 0.318 0.255 1.403 -0.334 -0.527 0.674 RESID 90 (F): 1.543 -0.148 -0.092 2.019 0.837 0.588 RESID 91 (D): -1.272 -0.039 ----- 0.623 -0.228 -0.043 RESID 92 (D): -1.146 -0.036 0.621 -1.276 -0.855 -0.206 RESID 93 (G): 0.920 ----- 0.654 0.078 ----- 0.124 RESID 94 (D): 2.564 -0.138 -0.118 2.107 -1.083 0.165 RESID 95 (E): 2.450 0.986 2.648 -0.537 0.990 0.114 RESID 96 (R): -3.778 0.173 0.367 -0.715 0.319 0.407 RESID 97 (T): 2.129 -0.044 -0.186 1.785 0.585 0.805 RESID 98 (L): 5.328 0.036 0.903 0.559 2.889 1.115 RESID 99 (R): -0.723 0.039 1.375 -1.210 -0.606 0.144 RESID 100 (R): -0.214 -0.195 -0.100 -1.858 0.460 1.022 RESID 101 (T): -9.503 0.311 1.551 -2.450 0.478 -0.996 RESID 102 (S): 2.830 2.080 -0.070 2.454 1.917 -0.021 RESID 103 (L): -0.020 -0.053 -0.059 0.334 -1.500 -0.304 RESID 104 (C): 0.862 0.101 -1.435 -1.596 2.596 0.030 RESID 105 (L): 3.340 0.366 ----- -2.527 -0.347 0.703 RESID 106 (K): ----- -0.047 0.668 1.607 0.040 ----- RESID 107 (G): 1.334 ----- -0.116 0.741 ----- 0.456 RESID 108 (E): -0.344 -0.276 0.546 -0.036 -0.512 0.530 RESID 109 (R): 2.336 ----- 1.399 1.897 -3.050 -0.068 RESID 111 (F): ----- -0.152 0.398 2.215 2.842 ----- RESID 112 (A): 3.894 -0.357 -0.355 -0.047 -0.376 0.100 RESID 113 (E): 1.722 -0.126 0.563 0.588 -0.665 -0.202 RESID 114 (S): ----- -0.213 0.640 0.136 0.376 ----- RESID 115 (E): 1.080 -0.277 1.155 0.824 -0.702 0.364 RESID 116 (T): 2.563 -0.221 0.228 0.287 0.156 0.015 RESID 117 (L): 5.225 -0.383 -0.747 -0.198 0.297 0.180 DATA CS_STAT_INFO N RMS: 3.231 ppm Count: 108 Average Difference: -0.376 +/- 3.224 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 119 Average Difference: -0.051 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.194 ppm Count: 108 Average Difference: -0.277 +/- 1.167 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 115 Average Difference: -0.137 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.051 ppm Count: 108 Average Difference: -0.089 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 108 Average Difference: -0.202 +/- 0.449 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 118.719 0.119 RESID 2 (D): HA 4.584 4.584 4.663 -0.079 RESID 2 (D): C 175.880 175.880 176.033 -0.153 RESID 2 (D): CA 54.177 54.177 54.041 0.136 RESID 2 (D): CB 41.137 41.137 42.349 -1.212 RESID 2 (D): H 8.255 8.255 8.371 -0.116 RESID 3 (E): N 121.777 121.777 121.373 0.404 RESID 3 (E): HA 4.569 4.569 4.459 0.110 RESID 3 (E): CA 54.319 54.319 55.182 -0.863 RESID 3 (E): CB 29.818 29.818 29.505 0.313 RESID 3 (E): H 8.103 8.103 8.118 -0.015 RESID 4 (P): HA 4.370 4.370 4.459 -0.089 RESID 4 (P): CA 63.576 63.576 64.032 -0.457 RESID 4 (P): CB 32.205 32.205 30.393 1.812 RESID 5 (A): HA 4.038 4.038 4.613 -0.575 RESID 5 (A): C 175.544 175.544 175.955 -0.411 RESID 5 (A): CA 54.505 54.505 52.078 2.427 RESID 5 (A): CB 19.546 19.546 21.938 -2.392 RESID 6 (Y): N 107.946 107.946 118.395 -10.449 RESID 6 (Y): HA 4.647 4.647 4.648 -0.001 RESID 6 (Y): C 173.349 173.349 173.343 0.006 RESID 6 (Y): CA 55.269 55.269 58.361 -3.092 RESID 6 (Y): CB 39.125 39.125 38.742 0.383 RESID 6 (Y): H 6.932 6.932 7.854 -0.922 RESID 7 (L): N 120.020 120.020 125.523 -5.503 RESID 7 (L): HA 4.716 4.716 5.089 -0.373 RESID 7 (L): C 176.112 176.112 175.398 0.714 RESID 7 (L): CA 52.914 52.914 53.944 -1.030 RESID 7 (L): CB 43.100 43.100 46.376 -3.276 RESID 7 (L): H 8.863 8.863 8.496 0.367 RESID 8 (T): N 106.336 106.336 108.826 -2.490 RESID 8 (T): HA 4.743 4.743 4.568 0.175 RESID 8 (T): C 177.172 177.172 173.239 3.933 RESID 8 (T): CA 59.716 59.716 60.980 -1.264 RESID 8 (T): CB 71.777 71.777 70.458 1.319 RESID 8 (T): H 7.412 7.412 8.036 -0.624 RESID 9 (V): N 122.980 122.980 117.067 5.913 RESID 9 (V): HA 3.320 3.320 4.148 -0.828 RESID 9 (V): C 176.630 176.630 176.683 -0.053 RESID 9 (V): CA 65.482 65.482 61.645 3.837 RESID 9 (V): CB 32.041 32.041 31.318 0.723 RESID 9 (V): H 8.813 8.813 8.419 0.394 RESID 10 (G): N 115.127 115.127 113.818 1.309 RESID 10 (G): C 174.375 174.375 174.477 -0.102 RESID 10 (G): CA 44.561 44.561 45.112 -0.551 RESID 10 (G): H 9.113 9.113 8.987 0.126 RESID 11 (T): N 117.514 117.514 118.551 -1.037 RESID 11 (T): HA 5.156 5.156 4.495 0.661 RESID 11 (T): C 173.966 173.966 173.524 0.442 RESID 11 (T): CA 64.658 64.658 61.804 2.854 RESID 11 (T): CB 69.413 69.413 69.639 -0.226 RESID 11 (T): H 7.572 7.572 7.975 -0.403 RESID 12 (D): N 127.321 127.321 128.611 -1.290 RESID 12 (D): HA 5.136 5.136 4.589 0.547 RESID 12 (D): C 173.250 173.250 175.598 -2.348 RESID 12 (D): CA 54.939 54.939 55.410 -0.471 RESID 12 (D): CB 41.760 41.760 41.800 -0.040 RESID 12 (D): H 8.610 8.610 8.677 -0.067 RESID 13 (V): N 115.580 115.580 118.677 -3.097 RESID 13 (V): HA 5.002 5.002 4.716 0.286 RESID 13 (V): C 174.516 174.516 173.790 0.726 RESID 13 (V): CA 58.807 58.807 59.618 -0.811 RESID 13 (V): CB 36.367 36.367 35.361 1.006 RESID 13 (V): H 8.766 8.766 8.493 0.273 RESID 14 (S): N 115.027 115.027 116.226 -1.199 RESID 14 (S): HA 5.343 5.343 4.983 0.360 RESID 14 (S): C 173.422 173.422 172.845 0.577 RESID 14 (S): CA 57.514 57.514 57.920 -0.406 RESID 14 (S): CB 64.921 64.921 64.920 0.001 RESID 14 (S): H 8.811 8.811 8.232 0.579 RESID 15 (A): N 125.480 125.480 128.454 -2.974 RESID 15 (A): HA 5.149 5.149 4.934 0.215 RESID 15 (A): C 175.845 175.845 175.918 -0.073 RESID 15 (A): CA 50.674 50.674 50.013 0.661 RESID 15 (A): CB 23.037 23.037 21.278 1.759 RESID 15 (A): H 9.245 9.245 9.313 -0.068 RESID 16 (K): N 123.289 123.289 125.043 -1.754 RESID 16 (K): HA 4.058 4.058 4.901 -0.843 RESID 16 (K): C 175.747 175.747 174.884 0.863 RESID 16 (K): CA 56.763 56.763 54.131 2.632 RESID 16 (K): CB 32.022 32.022 32.755 -0.733 RESID 16 (K): H 8.784 8.784 8.506 0.278 RESID 17 (Y): N 127.536 127.536 121.370 6.166 RESID 17 (Y): HA 4.459 4.459 4.526 -0.067 RESID 17 (Y): C 175.738 175.738 175.624 0.114 RESID 17 (Y): CA 57.345 57.345 57.260 0.085 RESID 17 (Y): CB 40.396 40.396 41.928 -1.532 RESID 17 (Y): H 8.920 8.920 9.149 -0.229 RESID 18 (R): N 125.391 125.391 123.612 1.779 RESID 18 (R): HA 3.540 3.540 3.876 -0.336 RESID 18 (R): CA 56.973 56.973 56.819 0.154 RESID 18 (R): CB 27.470 27.470 27.885 -0.415 RESID 18 (R): H 8.862 8.862 9.200 -0.338 RESID 19 (G): N 103.803 103.803 104.712 -0.909 RESID 19 (G): C 173.241 173.241 172.995 0.246 RESID 19 (G): CA 45.555 45.555 44.470 1.085 RESID 19 (G): H 8.421 8.421 8.224 0.197 RESID 20 (A): N 123.345 123.345 121.954 1.391 RESID 20 (A): HA 4.679 4.679 4.852 -0.173 RESID 20 (A): C 175.925 175.925 175.522 0.403 RESID 20 (A): CA 50.596 50.596 51.097 -0.501 RESID 20 (A): CB 21.842 21.842 21.534 0.308 RESID 20 (A): H 7.628 7.628 7.572 0.056 RESID 21 (F): N 120.481 120.481 122.911 -2.430 RESID 21 (F): HA 4.683 4.683 4.557 0.126 RESID 21 (F): C 176.534 176.534 175.376 1.158 RESID 21 (F): CA 59.640 59.640 58.624 1.016 RESID 21 (F): CB 39.526 39.526 39.257 0.269 RESID 21 (F): H 8.825 8.825 8.905 -0.080 RESID 22 (C): N 123.407 123.407 126.236 -2.829 RESID 22 (C): HA 4.933 4.933 4.697 0.236 RESID 22 (C): C 173.442 173.442 173.321 0.121 RESID 22 (C): CA 57.948 57.948 57.513 0.435 RESID 22 (C): CB 31.796 31.796 30.695 1.101 RESID 22 (C): H 9.190 9.190 9.206 -0.016 RESID 23 (E): N 122.584 122.584 128.502 -5.918 RESID 23 (E): HA 4.669 4.669 4.213 0.456 RESID 23 (E): C 175.777 175.777 174.772 1.005 RESID 23 (E): CA 57.336 57.336 57.531 -0.195 RESID 23 (E): CB 30.404 30.404 30.587 -0.183 RESID 23 (E): H 8.859 8.859 8.705 0.154 RESID 24 (A): N 124.260 124.260 124.899 -0.639 RESID 24 (A): HA 4.774 4.774 4.775 -0.001 RESID 24 (A): C 175.597 175.597 174.919 0.678 RESID 24 (A): CA 50.732 50.732 51.412 -0.680 RESID 24 (A): CB 23.122 23.122 23.181 -0.059 RESID 24 (A): H 9.028 9.028 9.065 -0.037 RESID 25 (K): N 117.881 117.881 119.533 -1.652 RESID 25 (K): HA 5.198 5.198 4.800 0.398 RESID 25 (K): C 177.312 177.312 175.699 1.613 RESID 25 (K): CA 54.473 54.473 53.545 0.928 RESID 25 (K): CB 36.623 36.623 35.060 1.563 RESID 25 (K): H 7.775 7.775 8.161 -0.386 RESID 26 (I): N 121.381 121.381 128.298 -6.917 RESID 26 (I): HA 3.931 3.931 3.965 -0.034 RESID 26 (I): C 175.564 175.564 175.769 -0.205 RESID 26 (I): CA 63.218 63.218 62.967 0.251 RESID 26 (I): CB 37.161 37.161 36.129 1.032 RESID 26 (I): H 8.263 8.263 8.718 -0.455 RESID 27 (K): N 133.622 133.622 128.092 5.530 RESID 27 (K): HA 4.507 4.507 4.337 0.170 RESID 27 (K): C 175.345 175.345 176.389 -1.044 RESID 27 (K): CA 57.910 57.910 56.849 1.062 RESID 27 (K): CB 35.390 35.390 33.750 1.640 RESID 27 (K): H 9.789 9.789 8.932 0.857 RESID 28 (T): N 111.411 111.411 114.696 -3.285 RESID 28 (T): HA 4.619 4.619 4.534 0.085 RESID 28 (T): C 172.160 172.160 172.581 -0.421 RESID 28 (T): CA 61.408 61.408 61.360 0.048 RESID 28 (T): CB 72.257 72.257 71.933 0.324 RESID 28 (T): H 7.752 7.752 7.966 -0.214 RESID 29 (V): N 124.542 124.542 122.282 2.260 RESID 29 (V): HA 4.519 4.519 4.856 -0.337 RESID 29 (V): C 175.001 175.001 174.699 0.302 RESID 29 (V): CA 61.426 61.426 61.486 -0.061 RESID 29 (V): CB 35.360 35.360 34.114 1.246 RESID 29 (V): H 8.951 8.951 8.553 0.398 RESID 30 (K): N 130.131 130.131 128.094 2.037 RESID 30 (K): HA 4.634 4.634 4.594 0.040 RESID 30 (K): C 175.253 175.253 174.757 0.496 RESID 30 (K): CA 54.549 54.549 54.677 -0.128 RESID 30 (K): CB 32.410 32.410 35.624 -3.214 RESID 30 (K): H 8.570 8.570 8.913 -0.343 RESID 31 (R): N 127.465 127.465 121.925 5.540 RESID 31 (R): HA 4.017 4.017 4.421 -0.404 RESID 31 (R): C 176.421 176.421 175.154 1.267 RESID 31 (R): CA 56.724 56.724 54.821 1.903 RESID 31 (R): CB 31.226 31.226 30.614 0.612 RESID 31 (R): H 8.595 8.595 8.501 0.094 RESID 32 (L): N 131.059 131.059 122.006 9.053 RESID 32 (L): HA 4.359 4.359 4.579 -0.220 RESID 32 (L): C 173.077 173.077 176.281 -3.204 RESID 32 (L): CA 56.637 56.637 53.788 2.849 RESID 32 (L): CB 43.333 43.333 43.547 -0.214 RESID 32 (L): H 8.616 8.616 8.625 -0.009 RESID 33 (V): N 127.121 127.121 118.320 8.801 RESID 33 (V): HA 4.791 4.791 4.266 0.525 RESID 33 (V): C 175.123 175.123 174.182 0.941 RESID 33 (V): CA 60.656 60.656 61.791 -1.135 RESID 33 (V): CB 34.205 34.205 33.368 0.837 RESID 33 (V): H 9.038 9.038 8.980 0.058 RESID 34 (K): N 125.690 125.690 128.187 -2.497 RESID 34 (K): HA 4.660 4.660 4.639 0.021 RESID 34 (K): C 175.669 175.669 175.789 -0.120 RESID 34 (K): CA 55.187 55.187 55.575 -0.388 RESID 34 (K): CB 33.157 33.157 32.870 0.288 RESID 34 (K): H 8.960 8.960 8.893 0.067 RESID 35 (V): N 127.084 127.084 126.762 0.322 RESID 35 (V): HA 4.491 4.491 4.401 0.090 RESID 35 (V): C 174.080 174.080 175.503 -1.423 RESID 35 (V): CA 61.135 61.135 62.011 -0.876 RESID 35 (V): CB 33.020 33.020 31.919 1.101 RESID 35 (V): H 9.319 9.319 8.916 0.403 RESID 36 (K): N 129.421 129.421 128.635 0.786 RESID 36 (K): HA 5.168 5.168 5.248 -0.080 RESID 36 (K): C 176.206 176.206 175.930 0.276 RESID 36 (K): CA 55.380 55.380 55.257 0.123 RESID 36 (K): CB 34.432 34.432 34.626 -0.194 RESID 36 (K): H 8.975 8.975 9.196 -0.221 RESID 37 (V): N 120.090 120.090 118.782 1.308 RESID 37 (V): HA 5.317 5.317 5.287 0.030 RESID 37 (V): C 173.716 173.716 173.512 0.204 RESID 37 (V): CA 58.133 58.133 59.175 -1.042 RESID 37 (V): CB 35.047 35.047 36.196 -1.149 RESID 37 (V): H 9.242 9.242 9.173 0.069 RESID 38 (L): N 123.377 123.377 123.228 0.149 RESID 38 (L): HA 4.953 4.953 5.215 -0.262 RESID 38 (L): C 177.236 177.236 175.622 1.614 RESID 38 (L): CA 53.150 53.150 52.605 0.545 RESID 38 (L): CB 43.907 43.907 44.117 -0.210 RESID 38 (L): H 8.949 8.949 8.800 0.149 RESID 39 (L): N 127.652 127.652 129.576 -1.924 RESID 39 (L): HA 4.376 4.376 4.186 0.190 RESID 39 (L): C 177.898 177.898 176.838 1.060 RESID 39 (L): CA 55.332 55.332 55.505 -0.173 RESID 39 (L): CB 40.695 40.695 41.036 -0.341 RESID 39 (L): H 9.341 9.341 8.907 0.434 RESID 40 (K): N 124.530 124.530 125.345 -0.815 RESID 40 (K): HA 4.022 4.022 4.090 -0.068 RESID 40 (K): C 179.076 179.076 178.111 0.965 RESID 40 (K): CA 58.786 58.786 58.066 0.720 RESID 40 (K): CB 32.793 32.793 32.451 0.342 RESID 40 (K): H 8.173 8.173 8.631 -0.458 RESID 41 (Q): N 116.335 116.335 118.702 -2.367 RESID 41 (Q): HA 4.078 4.078 4.253 -0.175 RESID 41 (Q): C 177.007 177.007 177.109 -0.102 RESID 41 (Q): CA 58.678 58.678 57.987 0.691 RESID 41 (Q): CB 28.351 28.351 29.009 -0.658 RESID 41 (Q): H 9.138 9.138 8.034 1.104 RESID 42 (D): N 113.539 113.539 117.000 -3.461 RESID 42 (D): HA 4.683 4.683 4.717 -0.034 RESID 42 (D): C 175.950 175.950 175.677 0.273 RESID 42 (D): CA 53.303 53.303 54.096 -0.793 RESID 42 (D): CB 41.909 41.909 40.563 1.346 RESID 42 (D): H 7.208 7.208 8.187 -0.979 RESID 43 (N): N 115.502 115.502 114.352 1.150 RESID 43 (N): HA 4.483 4.483 4.437 0.046 RESID 43 (N): C 174.656 174.656 174.488 0.168 RESID 43 (N): CA 54.722 54.722 54.244 0.478 RESID 43 (N): CB 38.143 38.143 36.859 1.284 RESID 43 (N): H 8.179 8.179 8.159 0.020 RESID 44 (T): N 109.395 109.395 107.690 1.705 RESID 44 (T): HA 4.530 4.530 4.494 0.036 RESID 44 (T): C 173.736 173.736 173.947 -0.211 RESID 44 (T): CA 61.091 61.091 60.423 0.668 RESID 44 (T): CB 71.334 71.334 71.962 -0.628 RESID 44 (T): H 7.697 7.697 7.282 0.415 RESID 45 (T): N 114.476 114.476 115.262 -0.786 RESID 45 (T): HA 5.573 5.573 5.220 0.353 RESID 45 (T): C 175.019 175.019 172.988 2.031 RESID 45 (T): CA 60.827 60.827 60.685 0.142 RESID 45 (T): CB 71.075 71.075 72.482 -1.407 RESID 45 (T): H 8.395 8.395 8.129 0.266 RESID 46 (Q): N 122.621 122.621 121.707 0.914 RESID 46 (Q): HA 4.631 4.631 4.665 -0.034 RESID 46 (Q): C 172.975 172.975 173.305 -0.330 RESID 46 (Q): CA 54.370 54.370 54.846 -0.476 RESID 46 (Q): CB 32.553 32.553 31.985 0.568 RESID 46 (Q): H 8.816 8.816 9.118 -0.302 RESID 47 (L): N 125.035 125.035 124.938 0.097 RESID 47 (L): HA 5.190 5.190 4.879 0.311 RESID 47 (L): C 176.525 176.525 175.057 1.468 RESID 47 (L): CA 53.818 53.818 54.041 -0.223 RESID 47 (L): CB 43.173 43.173 43.636 -0.463 RESID 47 (L): H 8.578 8.578 8.499 0.079 RESID 48 (V): N 120.214 120.214 120.878 -0.664 RESID 48 (V): HA 4.839 4.839 4.619 0.220 RESID 48 (V): C 174.721 174.721 173.690 1.031 RESID 48 (V): CA 58.835 58.835 58.999 -0.164 RESID 48 (V): CB 35.456 35.456 35.561 -0.105 RESID 48 (V): H 9.217 9.217 8.411 0.806 RESID 49 (Q): N 118.650 118.650 119.586 -0.936 RESID 49 (Q): HA 5.185 5.185 4.125 1.060 RESID 49 (Q): C 177.905 177.905 177.267 0.638 RESID 49 (Q): CA 54.900 54.900 57.277 -2.377 RESID 49 (Q): CB 30.656 30.656 29.468 1.188 RESID 49 (Q): H 8.352 8.352 8.656 -0.304 RESID 50 (D): N 119.627 119.627 121.101 -1.474 RESID 50 (D): HA 3.992 3.992 4.404 -0.412 RESID 50 (D): C 176.538 176.538 176.564 -0.026 RESID 50 (D): CA 57.977 57.977 56.672 1.304 RESID 50 (D): CB 40.901 40.901 40.592 0.309 RESID 50 (D): H 8.740 8.740 8.542 0.198 RESID 51 (D): N 116.688 116.688 117.632 -0.944 RESID 51 (D): HA 4.560 4.560 4.518 0.042 RESID 51 (D): C 177.172 177.172 177.676 -0.504 RESID 51 (D): CA 55.237 55.237 56.474 -1.237 RESID 51 (D): CB 39.358 39.358 40.988 -1.630 RESID 51 (D): H 8.275 8.275 8.427 -0.152 RESID 52 (Q): N 117.840 117.840 117.257 0.583 RESID 52 (Q): HA 4.450 4.450 4.345 0.105 RESID 52 (Q): C 174.622 174.622 176.608 -1.986 RESID 52 (Q): CA 55.221 55.221 56.790 -1.569 RESID 52 (Q): CB 29.899 29.899 29.146 0.753 RESID 52 (Q): H 8.115 8.115 7.908 0.207 RESID 53 (V): N 118.882 118.882 120.259 -1.377 RESID 53 (V): HA 4.597 4.597 4.369 0.228 RESID 53 (V): C 174.935 174.935 174.703 0.232 RESID 53 (V): CA 61.655 61.655 62.069 -0.414 RESID 53 (V): CB 33.940 33.940 33.679 0.261 RESID 53 (V): H 7.610 7.610 7.506 0.104 RESID 54 (K): N 128.246 128.246 123.976 4.270 RESID 54 (K): HA 4.731 4.731 4.697 0.034 RESID 54 (K): C 175.345 175.345 176.019 -0.674 RESID 54 (K): CA 55.359 55.359 54.626 0.733 RESID 54 (K): CB 33.828 33.828 35.344 -1.516 RESID 54 (K): H 9.315 9.315 8.945 0.370 RESID 55 (G): N 116.407 116.407 109.270 7.137 RESID 55 (G): C 178.270 178.270 172.293 5.977 RESID 55 (G): CA 43.534 43.534 44.152 -0.618 RESID 55 (G): H 8.407 8.407 8.106 0.301 RESID 56 (P): HA 4.273 4.273 4.383 -0.110 RESID 56 (P): C 175.591 175.591 176.164 -0.573 RESID 56 (P): CA 62.441 62.441 62.547 -0.105 RESID 56 (P): CB 32.222 32.222 32.290 -0.068 RESID 57 (L): N 119.970 119.970 123.473 -3.503 RESID 57 (L): HA 4.270 4.270 4.554 -0.284 RESID 57 (L): C 175.091 175.091 175.838 -0.747 RESID 57 (L): CA 52.372 52.372 54.148 -1.776 RESID 57 (L): CB 39.873 39.873 41.724 -1.851 RESID 57 (L): H 8.168 8.168 8.443 -0.275 RESID 58 (R): N 123.115 123.115 122.972 0.143 RESID 58 (R): HA 4.490 4.490 4.568 -0.078 RESID 58 (R): C 174.954 174.954 174.769 0.185 RESID 58 (R): CA 54.351 54.351 54.783 -0.432 RESID 58 (R): CB 33.535 33.535 33.266 0.270 RESID 58 (R): H 7.273 7.273 7.784 -0.511 RESID 59 (V): N 125.715 125.715 124.055 1.660 RESID 59 (V): HA 3.262 3.262 3.629 -0.367 RESID 59 (V): C 177.394 177.394 177.312 0.082 RESID 59 (V): CA 66.212 66.212 64.613 1.599 RESID 59 (V): CB 30.977 30.977 31.535 -0.558 RESID 59 (V): H 9.002 9.002 8.620 0.382 RESID 60 (G): N 116.635 116.635 116.185 0.450 RESID 60 (G): C 173.529 173.529 173.613 -0.084 RESID 60 (G): CA 44.744 44.744 44.735 0.009 RESID 60 (G): H 9.127 9.127 8.941 0.186 RESID 61 (A): N 122.930 122.930 122.935 -0.005 RESID 61 (A): HA 4.298 4.298 4.635 -0.337 RESID 61 (A): C 176.220 176.220 175.984 0.236 RESID 61 (A): CA 52.556 52.556 50.578 1.978 RESID 61 (A): CB 20.509 20.509 21.079 -0.570 RESID 61 (A): H 7.979 7.979 8.112 -0.133 RESID 62 (I): N 120.945 120.945 121.163 -0.218 RESID 62 (I): HA 4.779 4.779 4.846 -0.067 RESID 62 (I): C 176.655 176.655 176.276 0.379 RESID 62 (I): CA 60.922 60.922 61.110 -0.188 RESID 62 (I): CB 37.380 37.380 37.690 -0.310 RESID 62 (I): H 8.031 8.031 8.438 -0.407 RESID 63 (V): N 121.115 121.115 122.782 -1.667 RESID 63 (V): HA 4.956 4.956 4.601 0.355 RESID 63 (V): C 174.534 174.534 174.463 0.071 RESID 63 (V): CA 58.974 58.974 58.891 0.083 RESID 63 (V): CB 35.771 35.771 34.857 0.914 RESID 63 (V): H 9.167 9.167 8.893 0.274 RESID 64 (E): N 117.558 117.558 120.100 -2.542 RESID 64 (E): HA 5.289 5.289 5.445 -0.156 RESID 64 (E): C 176.187 176.187 176.168 0.019 RESID 64 (E): CA 54.543 54.543 54.925 -0.382 RESID 64 (E): CB 33.620 33.620 32.663 0.957 RESID 64 (E): H 8.377 8.377 8.648 -0.271 RESID 65 (T): N 115.975 115.975 120.681 -4.706 RESID 65 (T): HA 5.450 5.450 4.893 0.557 RESID 65 (T): C 173.105 173.105 173.622 -0.517 RESID 65 (T): CA 59.430 59.430 61.168 -1.738 RESID 65 (T): CB 71.112 71.112 70.926 0.186 RESID 65 (T): H 9.359 9.359 8.843 0.516 RESID 66 (R): N 127.021 127.021 123.514 3.507 RESID 66 (R): HA 4.152 4.152 3.837 0.315 RESID 66 (R): C 177.079 177.079 176.069 1.010 RESID 66 (R): CA 56.124 56.124 56.942 -0.818 RESID 66 (R): CB 30.922 30.922 30.915 0.007 RESID 66 (R): H 8.548 8.548 8.602 -0.054 RESID 67 (T): N 117.840 117.840 117.316 0.524 RESID 67 (T): HA 4.632 4.632 4.634 -0.002 RESID 67 (T): C 177.214 177.214 175.590 1.624 RESID 67 (T): CA 60.808 60.808 60.165 0.643 RESID 67 (T): CB 70.595 70.595 70.591 0.004 RESID 67 (T): H 8.534 8.534 8.033 0.501 RESID 68 (S): HA 3.956 3.956 4.197 -0.241 RESID 68 (S): C 175.134 175.134 174.769 0.365 RESID 68 (S): CA 61.543 61.543 60.514 1.029 RESID 68 (S): CB 62.934 62.934 63.185 -0.251 RESID 69 (D): N 118.728 118.728 118.406 0.322 RESID 69 (D): HA 4.650 4.650 4.582 0.068 RESID 69 (D): C 177.078 177.078 176.473 0.605 RESID 69 (D): CA 53.419 53.419 54.560 -1.141 RESID 69 (D): CB 40.220 40.220 41.115 -0.895 RESID 69 (D): H 7.901 7.901 8.072 -0.171 RESID 70 (G): N 108.573 108.573 105.807 2.766 RESID 70 (G): C 174.047 174.047 174.373 -0.326 RESID 70 (G): CA 45.067 45.067 44.769 0.298 RESID 70 (G): H 8.142 8.142 7.705 0.437 RESID 71 (S): N 117.024 117.024 116.472 0.552 RESID 71 (S): HA 4.469 4.469 4.532 -0.063 RESID 71 (S): C 173.326 173.326 173.723 -0.397 RESID 71 (S): CA 57.966 57.966 57.829 0.137 RESID 71 (S): CB 64.150 64.150 64.942 -0.792 RESID 71 (S): H 7.995 7.995 7.489 0.506 RESID 72 (F): N 120.403 120.403 119.038 1.365 RESID 72 (F): HA 5.276 5.276 5.375 -0.099 RESID 72 (F): C 176.392 176.392 175.988 0.404 RESID 72 (F): CA 57.829 57.829 57.518 0.311 RESID 72 (F): CB 41.489 41.489 40.426 1.063 RESID 72 (F): H 8.827 8.827 8.654 0.173 RESID 73 (Q): N 119.800 119.800 122.347 -2.547 RESID 73 (Q): HA 4.887 4.887 4.731 0.156 RESID 73 (Q): C 174.916 174.916 174.972 -0.056 RESID 73 (Q): CA 53.657 53.657 53.861 -0.203 RESID 73 (Q): CB 32.657 32.657 33.193 -0.536 RESID 73 (Q): H 9.081 9.081 8.958 0.123 RESID 74 (E): N 122.621 122.621 123.698 -1.077 RESID 74 (E): HA 4.773 4.773 4.505 0.268 RESID 74 (E): C 176.401 176.401 175.319 1.082 RESID 74 (E): CA 57.412 57.412 57.364 0.048 RESID 74 (E): CB 31.253 31.253 30.495 0.758 RESID 74 (E): H 8.825 8.825 8.797 0.028 RESID 75 (A): N 127.763 127.763 127.126 0.637 RESID 75 (A): HA 5.175 5.175 4.782 0.393 RESID 75 (A): C 174.160 174.160 174.971 -0.811 RESID 75 (A): CA 50.978 50.978 50.559 0.419 RESID 75 (A): CB 24.503 24.503 23.033 1.470 RESID 75 (A): H 9.324 9.324 9.214 0.110 RESID 76 (I): N 118.335 118.335 118.037 0.298 RESID 76 (I): HA 5.222 5.222 5.151 0.071 RESID 76 (I): C 177.150 177.150 176.258 0.892 RESID 76 (I): CA 59.117 59.117 57.956 1.161 RESID 76 (I): CB 41.890 41.890 39.683 2.207 RESID 76 (I): H 8.649 8.649 7.904 0.745 RESID 77 (I): N 124.619 124.619 127.552 -2.933 RESID 77 (I): HA 4.098 4.098 4.276 -0.178 RESID 77 (I): C 176.739 176.739 176.884 -0.145 RESID 77 (I): CA 63.987 63.987 63.253 0.734 RESID 77 (I): CB 37.024 37.024 37.754 -0.730 RESID 77 (I): H 8.349 8.349 9.195 -0.846 RESID 78 (S): N 126.780 126.780 122.319 4.461 RESID 78 (S): HA 4.699 4.699 4.705 -0.006 RESID 78 (S): C 174.118 174.118 173.679 0.439 RESID 78 (S): CA 58.907 58.907 58.225 0.682 RESID 78 (S): CB 64.727 64.727 64.975 -0.248 RESID 78 (S): H 9.710 9.710 9.267 0.443 RESID 79 (K): N 121.177 121.177 119.500 1.677 RESID 79 (K): HA 4.382 4.382 4.479 -0.097 RESID 79 (K): C 173.010 173.010 173.542 -0.532 RESID 79 (K): CA 56.673 56.673 56.596 0.076 RESID 79 (K): CB 36.865 36.865 35.431 1.435 RESID 79 (K): H 7.868 7.868 7.502 0.366 RESID 80 (L): N 125.102 125.102 120.680 4.422 RESID 80 (L): HA 5.026 5.026 5.609 -0.583 RESID 80 (L): C 175.819 175.819 176.292 -0.473 RESID 80 (L): CA 54.106 54.106 54.102 0.004 RESID 80 (L): CB 45.553 45.553 44.948 0.605 RESID 80 (L): H 8.692 8.692 8.507 0.185 RESID 81 (T): N 118.106 118.106 116.487 1.619 RESID 81 (T): HA 4.546 4.546 4.622 -0.076 RESID 81 (T): C 173.018 173.018 174.330 -1.312 RESID 81 (T): CA 61.754 61.754 60.002 1.752 RESID 81 (T): CB 71.851 71.851 70.594 1.257 RESID 81 (T): H 8.750 8.750 8.993 -0.243 RESID 82 (D): N 126.599 126.599 127.618 -1.019 RESID 82 (D): HA 4.840 4.840 4.589 0.251 RESID 82 (D): CA 54.829 54.829 56.066 -1.237 RESID 82 (D): CB 39.634 39.634 41.850 -2.216 RESID 82 (D): H 9.339 9.339 8.887 0.452 RESID 83 (A): N 136.152 136.152 124.943 11.209 RESID 83 (A): HA 4.680 4.680 4.587 0.093 RESID 83 (A): C 176.560 176.560 176.292 0.268 RESID 83 (A): CA 50.776 50.776 50.919 -0.143 RESID 83 (A): CB 18.906 18.906 19.556 -0.650 RESID 83 (A): H 9.113 9.113 8.297 0.816 RESID 84 (S): N 116.369 116.369 113.699 2.670 RESID 84 (S): HA 4.475 4.475 3.806 0.669 RESID 84 (S): C 173.808 173.808 173.252 0.556 RESID 84 (S): CA 59.766 59.766 59.187 0.579 RESID 84 (S): CB 63.351 63.351 62.354 0.997 RESID 84 (S): H 8.317 8.317 7.467 0.850 RESID 85 (W): N 119.723 119.723 123.509 -3.786 RESID 85 (W): HA 4.799 4.799 4.535 0.264 RESID 85 (W): C 175.608 175.608 173.345 2.263 RESID 85 (W): CA 56.558 56.558 56.122 0.436 RESID 85 (W): CB 31.865 31.865 32.699 -0.834 RESID 85 (W): H 8.077 8.077 8.319 -0.242 RESID 86 (Y): N 124.309 124.309 124.205 0.104 RESID 86 (Y): HA 4.992 4.992 5.478 -0.486 RESID 86 (Y): CA 57.639 57.639 56.208 1.431 RESID 86 (Y): CB 40.742 40.742 40.591 0.151 RESID 86 (Y): H 9.610 9.610 8.976 0.634 RESID 87 (T): N 122.657 122.657 119.407 3.250 RESID 87 (T): HA 5.310 5.310 4.992 0.318 RESID 87 (T): C 174.290 174.290 174.037 0.253 RESID 87 (T): CA 62.660 62.660 61.535 1.125 RESID 87 (T): CB 68.822 68.822 70.269 -1.447 RESID 87 (T): H 9.325 9.325 9.050 0.275 RESID 88 (V): N 123.613 123.613 122.639 0.974 RESID 88 (V): HA 5.083 5.083 5.322 -0.239 RESID 88 (V): C 172.726 172.726 174.608 -1.882 RESID 88 (V): CA 58.071 58.071 58.789 -0.718 RESID 88 (V): CB 33.404 33.404 33.638 -0.234 RESID 88 (V): H 9.442 9.442 8.922 0.520 RESID 89 (V): N 119.286 119.286 117.625 1.661 RESID 89 (V): HA 4.918 4.918 4.627 0.291 RESID 89 (V): C 176.176 176.176 175.182 0.994 RESID 89 (V): CA 59.360 59.360 60.635 -1.275 RESID 89 (V): CB 34.782 34.782 35.149 -0.367 RESID 89 (V): H 8.435 8.435 8.010 0.425 RESID 90 (F): N 127.934 127.934 126.649 1.285 RESID 90 (F): HA 4.747 4.747 4.733 0.014 RESID 90 (F): C 177.731 177.731 177.140 0.591 RESID 90 (F): CA 58.065 58.065 57.766 0.299 RESID 90 (F): CB 40.317 40.317 40.051 0.266 RESID 90 (F): H 8.735 8.735 9.027 -0.292 RESID 91 (D): N 121.603 121.603 119.587 2.016 RESID 91 (D): HA 4.357 4.357 4.432 -0.075 RESID 91 (D): CA 57.471 57.471 56.529 0.942 RESID 91 (D): CB 40.659 40.659 41.004 -0.345 RESID 91 (D): H 9.276 9.276 8.846 0.430 RESID 92 (D): N 116.273 116.273 117.678 -1.405 RESID 92 (D): HA 4.574 4.574 4.792 -0.218 RESID 92 (D): C 177.618 177.618 176.466 1.152 RESID 92 (D): CA 53.476 53.476 54.266 -0.790 RESID 92 (D): CB 40.128 40.128 41.301 -1.173 RESID 92 (D): H 8.018 8.018 8.254 -0.236 RESID 93 (G): N 109.042 109.042 106.313 2.729 RESID 93 (G): C 174.406 174.406 173.302 1.104 RESID 93 (G): CA 45.053 45.053 44.749 0.304 RESID 93 (G): H 8.347 8.347 7.779 0.568 RESID 94 (D): N 123.182 123.182 120.849 2.333 RESID 94 (D): HA 4.702 4.702 4.734 -0.032 RESID 94 (D): C 174.620 174.620 175.110 -0.490 RESID 94 (D): CA 54.745 54.745 53.419 1.326 RESID 94 (D): CB 41.303 41.303 41.379 -0.076 RESID 94 (D): H 8.274 8.274 8.358 -0.084 RESID 95 (E): N 118.149 118.149 123.809 -5.660 RESID 95 (E): HA 5.786 5.786 5.045 0.741 RESID 95 (E): C 177.640 177.640 175.818 1.822 RESID 95 (E): CA 54.231 54.231 55.234 -1.003 RESID 95 (E): CB 33.865 33.865 31.805 2.060 RESID 95 (E): H 8.387 8.387 8.556 -0.169 RESID 96 (R): N 119.834 119.834 123.749 -3.915 RESID 96 (R): HA 4.865 4.865 4.698 0.167 RESID 96 (R): C 174.721 174.721 175.122 -0.401 RESID 96 (R): CA 54.026 54.026 54.494 -0.468 RESID 96 (R): CB 35.178 35.178 34.654 0.524 RESID 96 (R): H 8.519 8.519 8.428 0.091 RESID 97 (T): N 120.385 120.385 117.698 2.687 RESID 97 (T): HA 5.441 5.441 4.894 0.547 RESID 97 (T): C 174.023 174.023 174.758 -0.735 RESID 97 (T): CA 62.804 62.804 61.299 1.505 RESID 97 (T): CB 69.487 69.487 68.779 0.708 RESID 97 (T): H 9.008 9.008 8.353 0.655 RESID 98 (L): N 128.226 128.226 120.731 7.495 RESID 98 (L): HA 5.190 5.190 5.107 0.083 RESID 98 (L): C 175.844 175.844 175.439 0.405 RESID 98 (L): CA 53.907 53.907 54.691 -0.783 RESID 98 (L): CB 47.907 47.907 44.661 3.246 RESID 98 (L): H 9.703 9.703 8.704 0.999 RESID 99 (R): N 118.418 118.418 119.948 -1.530 RESID 99 (R): HA 4.618 4.618 4.590 0.028 RESID 99 (R): C 178.108 178.108 178.057 0.051 RESID 99 (R): CA 53.416 53.416 55.569 -2.154 RESID 99 (R): CB 31.262 31.262 31.151 0.111 RESID 99 (R): H 8.681 8.681 8.633 0.048 RESID 100 (R): N 120.566 120.566 121.055 -0.489 RESID 100 (R): HA 3.835 3.835 4.111 -0.276 RESID 100 (R): C 177.729 177.729 177.641 0.088 RESID 100 (R): CA 57.899 57.899 59.448 -1.549 RESID 100 (R): CB 30.214 30.214 29.415 0.799 RESID 100 (R): H 9.952 9.952 8.885 1.067 RESID 101 (T): N 102.896 102.896 111.222 -8.326 RESID 101 (T): HA 4.283 4.283 4.070 0.213 RESID 101 (T): C 176.169 176.169 176.073 0.096 RESID 101 (T): CA 62.961 62.961 66.009 -3.048 RESID 101 (T): CB 68.563 68.563 68.324 0.239 RESID 101 (T): H 7.420 7.420 8.119 -0.699 RESID 102 (S): N 116.855 116.855 115.670 1.185 RESID 102 (S): HA 4.762 4.762 4.708 0.054 RESID 102 (S): C 171.856 171.856 175.298 -3.442 RESID 102 (S): CA 59.275 59.275 58.906 0.369 RESID 102 (S): CB 64.945 64.945 63.597 1.348 RESID 102 (S): H 7.882 7.882 7.653 0.229 RESID 103 (L): N 119.286 119.286 121.918 -2.632 RESID 103 (L): HA 5.201 5.201 4.864 0.337 RESID 103 (L): C 175.980 175.980 178.556 -2.576 RESID 103 (L): CA 53.449 53.449 55.038 -1.589 RESID 103 (L): CB 44.727 44.727 43.221 1.506 RESID 103 (L): H 7.947 7.947 7.443 0.504 RESID 104 (C): N 118.960 118.960 119.512 -0.552 RESID 104 (C): HA 4.819 4.819 4.467 0.352 RESID 104 (C): C 174.284 174.284 175.183 -0.899 RESID 104 (C): CA 57.106 57.106 57.208 -0.102 RESID 104 (C): CB 29.803 29.803 28.107 1.696 RESID 104 (C): H 8.863 8.863 8.784 0.079 RESID 105 (L): N 125.715 125.715 120.073 5.642 RESID 105 (L): HA 4.404 4.404 3.961 0.443 RESID 105 (L): CA 55.000 55.000 54.863 0.137 RESID 105 (L): CB 41.900 41.900 40.208 1.692 RESID 105 (L): H 8.968 8.968 8.249 0.719 RESID 106 (K): HA 4.301 4.301 4.023 0.278 RESID 106 (K): C 177.339 177.339 175.434 1.905 RESID 106 (K): CA 57.712 57.712 56.410 1.302 RESID 106 (K): CB 32.441 32.441 31.463 0.978 RESID 107 (G): N 111.957 111.957 106.864 5.093 RESID 107 (G): C 174.140 174.140 173.633 0.507 RESID 107 (G): CA 45.157 45.157 44.579 0.578 RESID 107 (G): H 8.643 8.643 7.478 1.165 RESID 108 (E): N 120.090 120.090 120.909 -0.819 RESID 108 (E): HA 4.318 4.318 4.502 -0.184 RESID 108 (E): C 176.354 176.354 176.398 -0.044 RESID 108 (E): CA 56.101 56.101 56.821 -0.719 RESID 108 (E): CB 30.579 30.579 30.088 0.491 RESID 108 (E): H 8.158 8.158 8.478 -0.320 RESID 109 (R): N 122.003 122.003 119.780 2.223 RESID 109 (R): C 175.731 175.731 174.911 0.820 RESID 109 (R): CA 55.916 55.916 56.455 -0.539 RESID 109 (R): CB 30.635 30.635 28.106 2.529 RESID 109 (R): H 8.510 8.510 8.334 0.176 RESID 111 (F): HA 4.571 4.571 4.807 -0.236 RESID 111 (F): C 175.276 175.276 173.849 1.427 RESID 111 (F): CA 57.593 57.593 56.938 0.655 RESID 111 (F): CB 39.744 39.744 41.704 -1.960 RESID 112 (A): N 125.996 125.996 128.019 -2.023 RESID 112 (A): HA 4.303 4.303 4.728 -0.425 RESID 112 (A): C 177.575 177.575 174.888 2.687 RESID 112 (A): CA 52.392 52.392 52.070 0.322 RESID 112 (A): CB 19.520 19.520 21.651 -2.131 RESID 112 (A): H 8.391 8.391 7.723 0.668 RESID 113 (E): N 120.399 120.399 120.681 -0.282 RESID 113 (E): HA 4.266 4.266 4.709 -0.443 RESID 113 (E): C 176.686 176.686 175.314 1.372 RESID 113 (E): CA 56.857 56.857 56.583 0.274 RESID 113 (E): CB 30.130 30.130 31.621 -1.491 RESID 113 (E): H 8.468 8.468 8.696 -0.228 RESID 114 (S): HA 4.353 4.353 4.626 -0.273 RESID 114 (S): C 174.525 174.525 174.200 0.325 RESID 114 (S): CA 58.492 58.492 57.242 1.250 RESID 114 (S): CB 63.942 63.942 64.620 -0.678 RESID 115 (E): N 122.896 122.896 119.845 3.051 RESID 115 (E): HA 4.373 4.373 4.308 0.065 RESID 115 (E): C 176.533 176.533 176.133 0.400 RESID 115 (E): CA 56.720 56.720 57.860 -1.140 RESID 115 (E): CB 30.489 30.489 29.959 0.530 RESID 115 (E): H 8.501 8.501 8.633 -0.132 RESID 116 (T): N 115.874 115.874 110.360 5.514 RESID 116 (T): HA 4.345 4.345 4.452 -0.107 RESID 116 (T): C 174.303 174.303 172.302 2.001 RESID 116 (T): CA 61.908 61.908 61.029 0.879 RESID 116 (T): CB 69.782 69.782 70.356 -0.574 RESID 116 (T): H 8.304 8.304 7.672 0.632 RESID 117 (L): N 125.712 125.712 120.532 5.180 RESID 117 (L): HA 4.360 4.360 4.692 -0.332 RESID 117 (L): C 176.245 176.245 176.444 -0.199 RESID 117 (L): CA 54.957 54.957 54.572 0.385 RESID 117 (L): CB 42.448 42.448 42.897 -0.449 RESID 117 (L): H 8.453 8.453 8.497 -0.044 N HA C CA CB H RESID 3 (E): 0.404 0.110 ----- -0.863 0.313 -0.015 RESID 4 (P): ----- -0.089 ----- -0.457 1.812 ----- RESID 5 (A): ----- -0.575 -0.411 2.427 -2.392 ----- RESID 6 (Y): -10.449 -0.001 0.006 -3.092 0.383 -0.922 RESID 7 (L): -5.503 -0.373 0.714 -1.030 -3.276 0.367 RESID 8 (T): -2.490 0.175 3.933 -1.264 1.319 -0.624 RESID 9 (V): 5.913 -0.828 -0.053 3.837 0.723 0.394 RESID 10 (G): 1.309 ----- -0.102 -0.551 ----- 0.126 RESID 11 (T): -1.037 0.661 0.442 2.854 -0.226 -0.403 RESID 12 (D): -1.290 0.547 -2.348 -0.471 -0.040 -0.067 RESID 13 (V): -3.097 0.286 0.726 -0.811 1.006 0.273 RESID 14 (S): -1.199 0.360 0.577 -0.406 0.001 0.579 RESID 15 (A): -2.974 0.215 -0.073 0.661 1.759 -0.068 RESID 16 (K): -1.754 -0.843 0.863 2.632 -0.733 0.278 RESID 17 (Y): 6.166 -0.067 0.114 0.085 -1.532 -0.229 RESID 18 (R): 1.779 -0.336 ----- 0.154 -0.415 -0.338 RESID 19 (G): -0.909 ----- 0.246 1.085 ----- 0.197 RESID 20 (A): 1.391 -0.173 0.403 -0.501 0.308 0.056 RESID 21 (F): -2.430 0.126 1.158 1.016 0.269 -0.080 RESID 22 (C): -2.829 0.236 0.121 0.435 1.101 -0.016 RESID 23 (E): -5.918 0.456 1.005 -0.195 -0.183 0.154 RESID 24 (A): -0.639 -0.001 0.678 -0.680 -0.059 -0.037 RESID 25 (K): -1.652 0.398 1.613 0.928 1.563 -0.386 RESID 26 (I): -6.917 -0.034 -0.205 0.251 1.032 -0.455 RESID 27 (K): 5.530 0.170 -1.044 1.062 1.640 0.857 RESID 28 (T): -3.285 0.085 -0.421 0.048 0.324 -0.214 RESID 29 (V): 2.260 -0.337 0.302 -0.061 1.246 0.398 RESID 30 (K): 2.037 0.040 0.496 -0.128 -3.214 -0.343 RESID 31 (R): 5.540 -0.404 1.267 1.903 0.612 0.094 RESID 32 (L): 9.053 -0.220 -3.204 2.849 -0.214 -0.009 RESID 33 (V): 8.801 0.525 0.941 -1.135 0.837 0.058 RESID 34 (K): -2.497 0.021 -0.120 -0.388 0.288 0.067 RESID 35 (V): 0.322 0.090 -1.423 -0.876 1.101 0.403 RESID 36 (K): 0.786 -0.080 0.276 0.123 -0.194 -0.221 RESID 37 (V): 1.308 0.030 0.204 -1.042 -1.149 0.069 RESID 38 (L): 0.149 -0.262 1.614 0.545 -0.210 0.149 RESID 39 (L): -1.924 0.190 1.060 -0.173 -0.341 0.434 RESID 40 (K): -0.815 -0.068 0.965 0.720 0.342 -0.458 RESID 41 (Q): -2.367 -0.175 -0.102 0.691 -0.658 1.104 RESID 42 (D): -3.461 -0.034 0.273 -0.793 1.346 -0.979 RESID 43 (N): 1.150 0.046 0.168 0.478 1.284 0.020 RESID 44 (T): 1.705 0.036 -0.211 0.668 -0.628 0.415 RESID 45 (T): -0.786 0.353 2.031 0.142 -1.407 0.266 RESID 46 (Q): 0.914 -0.034 -0.330 -0.476 0.568 -0.302 RESID 47 (L): 0.097 0.311 1.468 -0.223 -0.463 0.079 RESID 48 (V): -0.664 0.220 1.031 -0.164 -0.105 0.806 RESID 49 (Q): -0.936 1.060 0.638 -2.377 1.188 -0.304 RESID 50 (D): -1.474 -0.412 -0.026 1.304 0.309 0.198 RESID 51 (D): -0.944 0.042 -0.504 -1.237 -1.630 -0.152 RESID 52 (Q): 0.583 0.105 -1.986 -1.569 0.753 0.207 RESID 53 (V): -1.377 0.228 0.232 -0.414 0.261 0.104 RESID 54 (K): 4.270 0.034 -0.674 0.733 -1.516 0.370 RESID 55 (G): 7.137 ----- 5.977 -0.618 ----- 0.301 RESID 56 (P): ----- -0.110 -0.573 -0.105 -0.068 ----- RESID 57 (L): -3.503 -0.284 -0.747 -1.776 -1.851 -0.275 RESID 58 (R): 0.143 -0.078 0.185 -0.432 0.270 -0.511 RESID 59 (V): 1.660 -0.367 0.082 1.599 -0.558 0.382 RESID 60 (G): 0.450 ----- -0.084 0.009 ----- 0.186 RESID 61 (A): -0.005 -0.337 0.236 1.978 -0.570 -0.133 RESID 62 (I): -0.218 -0.067 0.379 -0.188 -0.310 -0.407 RESID 63 (V): -1.667 0.355 0.071 0.083 0.914 0.274 RESID 64 (E): -2.542 -0.156 0.019 -0.382 0.957 -0.271 RESID 65 (T): -4.706 0.557 -0.517 -1.738 0.186 0.516 RESID 66 (R): 3.507 0.315 1.010 -0.818 0.007 -0.054 RESID 67 (T): 0.524 -0.002 1.624 0.643 0.004 0.501 RESID 68 (S): ----- -0.241 0.365 1.029 -0.251 ----- RESID 69 (D): 0.322 0.068 0.605 -1.141 -0.895 -0.171 RESID 70 (G): 2.766 ----- -0.326 0.298 ----- 0.437 RESID 71 (S): 0.552 -0.063 -0.397 0.137 -0.792 0.506 RESID 72 (F): 1.365 -0.099 0.404 0.311 1.063 0.173 RESID 73 (Q): -2.547 0.156 -0.056 -0.203 -0.536 0.123 RESID 74 (E): -1.077 0.268 1.082 0.048 0.758 0.028 RESID 75 (A): 0.637 0.393 -0.811 0.419 1.470 0.110 RESID 76 (I): 0.298 0.071 0.892 1.161 2.207 0.745 RESID 77 (I): -2.933 -0.178 -0.145 0.734 -0.730 -0.846 RESID 78 (S): 4.461 -0.006 0.439 0.682 -0.248 0.443 RESID 79 (K): 1.677 -0.097 -0.532 0.076 1.435 0.366 RESID 80 (L): 4.422 -0.583 -0.473 0.004 0.605 0.185 RESID 81 (T): 1.619 -0.076 -1.312 1.752 1.257 -0.243 RESID 82 (D): -1.019 0.251 ----- -1.237 -2.216 0.452 RESID 83 (A): 11.209 0.093 0.268 -0.143 -0.650 0.816 RESID 84 (S): 2.670 0.669 0.556 0.579 0.997 0.850 RESID 85 (W): -3.786 0.264 2.263 0.436 -0.834 -0.242 RESID 86 (Y): 0.104 -0.486 ----- 1.431 0.151 0.634 RESID 87 (T): 3.250 0.318 0.253 1.125 -1.447 0.275 RESID 88 (V): 0.974 -0.239 -1.882 -0.718 -0.234 0.520 RESID 89 (V): 1.661 0.291 0.994 -1.275 -0.367 0.425 RESID 90 (F): 1.285 0.014 0.591 0.299 0.266 -0.292 RESID 91 (D): 2.016 -0.075 ----- 0.942 -0.345 0.430 RESID 92 (D): -1.405 -0.218 1.152 -0.790 -1.173 -0.236 RESID 93 (G): 2.729 ----- 1.104 0.304 ----- 0.568 RESID 94 (D): 2.333 -0.032 -0.490 1.326 -0.076 -0.084 RESID 95 (E): -5.660 0.741 1.822 -1.003 2.060 -0.169 RESID 96 (R): -3.915 0.167 -0.401 -0.468 0.524 0.091 RESID 97 (T): 2.687 0.547 -0.735 1.505 0.708 0.655 RESID 98 (L): 7.495 0.083 0.405 -0.783 3.246 0.999 RESID 99 (R): -1.530 0.028 0.051 -2.154 0.111 0.048 RESID 100 (R): -0.489 -0.276 0.088 -1.549 0.799 1.067 RESID 101 (T): -8.326 0.213 0.096 -3.048 0.239 -0.699 RESID 102 (S): 1.185 0.054 -3.442 0.369 1.348 0.229 RESID 103 (L): -2.632 0.337 -2.576 -1.589 1.506 0.504 RESID 104 (C): -0.552 0.352 -0.899 -0.102 1.696 0.079 RESID 105 (L): 5.642 0.443 ----- 0.137 1.692 0.719 RESID 106 (K): ----- 0.278 1.905 1.302 0.978 ----- RESID 107 (G): 5.093 ----- 0.507 0.578 ----- 1.165 RESID 108 (E): -0.819 -0.184 -0.044 -0.719 0.491 -0.320 RESID 109 (R): 2.223 ----- 0.820 -0.539 2.529 0.176 RESID 111 (F): ----- -0.236 1.427 0.655 -1.960 ----- RESID 112 (A): -2.023 -0.425 2.687 0.322 -2.131 0.668 RESID 113 (E): -0.282 -0.443 1.372 0.274 -1.491 -0.228 RESID 114 (S): ----- -0.273 0.325 1.250 -0.678 ----- RESID 115 (E): 3.051 0.065 0.400 -1.140 0.530 -0.132 RESID 116 (T): 5.514 -0.107 2.001 0.879 -0.574 0.632 RESID 117 (L): 5.180 -0.332 -0.199 0.385 -0.449 -0.044 DATA CS_STAT_INFO N RMS: 3.528 ppm Count: 108 Average Difference: -0.335 +/- 3.528 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 119 Average Difference: -0.056 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.242 ppm Count: 108 Average Difference: -0.278 +/- 1.216 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 115 Average Difference: -0.059 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 108 Average Difference: -0.106 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 108 Average Difference: -0.127 +/- 0.427 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 120.357 -1.519 RESID 2 (D): HA 4.584 4.584 4.758 -0.174 RESID 2 (D): C 175.880 175.880 175.027 0.853 RESID 2 (D): CA 54.177 54.177 53.969 0.208 RESID 2 (D): CB 41.137 41.137 40.537 0.600 RESID 2 (D): H 8.255 8.255 8.547 -0.292 RESID 3 (E): N 121.777 121.777 120.674 1.103 RESID 3 (E): HA 4.569 4.569 4.766 -0.197 RESID 3 (E): CA 54.319 54.319 54.095 0.224 RESID 3 (E): CB 29.818 29.818 30.336 -0.518 RESID 3 (E): H 8.103 8.103 8.084 0.019 RESID 4 (P): HA 4.370 4.370 4.311 0.059 RESID 4 (P): CA 63.576 63.576 63.649 -0.073 RESID 4 (P): CB 32.205 32.205 32.491 -0.286 RESID 5 (A): HA 4.038 4.038 3.774 0.264 RESID 5 (A): C 175.544 175.544 176.730 -1.186 RESID 5 (A): CA 54.505 54.505 53.148 1.357 RESID 5 (A): CB 19.546 19.546 18.738 0.808 RESID 6 (Y): N 107.946 107.946 112.623 -4.677 RESID 6 (Y): HA 4.647 4.647 4.103 0.544 RESID 6 (Y): C 173.349 173.349 174.399 -1.050 RESID 6 (Y): CA 55.269 55.269 57.956 -2.687 RESID 6 (Y): CB 39.125 39.125 35.200 3.925 RESID 6 (Y): H 6.932 6.932 7.893 -0.961 RESID 7 (L): N 120.020 120.020 117.050 2.970 RESID 7 (L): HA 4.716 4.716 4.401 0.315 RESID 7 (L): C 176.112 176.112 177.345 -1.233 RESID 7 (L): CA 52.914 52.914 53.061 -0.147 RESID 7 (L): CB 43.100 43.100 43.143 -0.043 RESID 7 (L): H 8.863 8.863 7.143 1.720 RESID 8 (T): N 106.336 106.336 112.898 -6.562 RESID 8 (T): HA 4.743 4.743 4.613 0.130 RESID 8 (T): C 177.172 177.172 173.908 3.264 RESID 8 (T): CA 59.716 59.716 60.359 -0.643 RESID 8 (T): CB 71.777 71.777 69.817 1.960 RESID 8 (T): H 7.412 7.412 8.161 -0.749 RESID 9 (V): N 122.980 122.980 120.186 2.794 RESID 9 (V): HA 3.320 3.320 4.115 -0.795 RESID 9 (V): C 176.630 176.630 176.499 0.131 RESID 9 (V): CA 65.482 65.482 61.073 4.409 RESID 9 (V): CB 32.041 32.041 31.804 0.237 RESID 9 (V): H 8.813 8.813 8.335 0.478 RESID 10 (G): N 115.127 115.127 113.323 1.804 RESID 10 (G): C 174.375 174.375 174.552 -0.177 RESID 10 (G): CA 44.561 44.561 44.754 -0.193 RESID 10 (G): H 9.113 9.113 8.478 0.635 RESID 11 (T): N 117.514 117.514 117.769 -0.255 RESID 11 (T): HA 5.156 5.156 4.301 0.855 RESID 11 (T): C 173.966 173.966 173.203 0.763 RESID 11 (T): CA 64.658 64.658 62.323 2.335 RESID 11 (T): CB 69.413 69.413 69.942 -0.529 RESID 11 (T): H 7.572 7.572 7.821 -0.249 RESID 12 (D): N 127.321 127.321 125.526 1.795 RESID 12 (D): HA 5.136 5.136 4.722 0.414 RESID 12 (D): C 173.250 173.250 175.310 -2.060 RESID 12 (D): CA 54.939 54.939 54.364 0.576 RESID 12 (D): CB 41.760 41.760 41.986 -0.227 RESID 12 (D): H 8.610 8.610 8.369 0.241 RESID 13 (V): N 115.580 115.580 119.851 -4.271 RESID 13 (V): HA 5.002 5.002 4.481 0.521 RESID 13 (V): C 174.516 174.516 173.526 0.990 RESID 13 (V): CA 58.807 58.807 58.778 0.029 RESID 13 (V): CB 36.367 36.367 35.683 0.684 RESID 13 (V): H 8.766 8.766 8.296 0.470 RESID 14 (S): N 115.027 115.027 116.081 -1.054 RESID 14 (S): HA 5.343 5.343 5.041 0.302 RESID 14 (S): C 173.422 173.422 173.436 -0.014 RESID 14 (S): CA 57.514 57.514 57.752 -0.238 RESID 14 (S): CB 64.921 64.921 65.048 -0.127 RESID 14 (S): H 8.811 8.811 8.284 0.527 RESID 15 (A): N 125.480 125.480 126.306 -0.826 RESID 15 (A): HA 5.149 5.149 5.204 -0.055 RESID 15 (A): C 175.845 175.845 176.337 -0.492 RESID 15 (A): CA 50.674 50.674 49.785 0.889 RESID 15 (A): CB 23.037 23.037 22.049 0.988 RESID 15 (A): H 9.245 9.245 9.053 0.192 RESID 16 (K): N 123.289 123.289 120.917 2.372 RESID 16 (K): HA 4.058 4.058 4.340 -0.282 RESID 16 (K): C 175.747 175.747 175.871 -0.124 RESID 16 (K): CA 56.763 56.763 56.934 -0.171 RESID 16 (K): CB 32.022 32.022 32.930 -0.908 RESID 16 (K): H 8.784 8.784 9.013 -0.229 RESID 17 (Y): N 127.536 127.536 127.075 0.461 RESID 17 (Y): HA 4.459 4.459 4.808 -0.348 RESID 17 (Y): C 175.738 175.738 175.298 0.440 RESID 17 (Y): CA 57.345 57.345 56.778 0.567 RESID 17 (Y): CB 40.396 40.396 39.049 1.347 RESID 17 (Y): H 8.920 8.920 9.430 -0.510 RESID 18 (R): N 125.391 125.391 125.632 -0.241 RESID 18 (R): HA 3.540 3.540 3.889 -0.349 RESID 18 (R): CA 56.973 56.973 56.881 0.092 RESID 18 (R): CB 27.470 27.470 27.862 -0.392 RESID 18 (R): H 8.862 8.862 9.260 -0.398 RESID 19 (G): N 103.803 103.803 100.996 2.807 RESID 19 (G): C 173.241 173.241 173.273 -0.032 RESID 19 (G): CA 45.555 45.555 44.433 1.122 RESID 19 (G): H 8.421 8.421 8.147 0.274 RESID 20 (A): N 123.345 123.345 122.381 0.964 RESID 20 (A): HA 4.679 4.679 4.709 -0.030 RESID 20 (A): C 175.925 175.925 175.844 0.081 RESID 20 (A): CA 50.596 50.596 50.906 -0.310 RESID 20 (A): CB 21.842 21.842 21.381 0.461 RESID 20 (A): H 7.628 7.628 7.641 -0.013 RESID 21 (F): N 120.481 120.481 123.174 -2.693 RESID 21 (F): HA 4.683 4.683 4.896 -0.213 RESID 21 (F): C 176.534 176.534 176.225 0.309 RESID 21 (F): CA 59.640 59.640 59.116 0.524 RESID 21 (F): CB 39.526 39.526 38.104 1.422 RESID 21 (F): H 8.825 8.825 8.716 0.109 RESID 22 (C): N 123.407 123.407 124.480 -1.073 RESID 22 (C): HA 4.933 4.933 4.576 0.357 RESID 22 (C): C 173.442 173.442 173.384 0.058 RESID 22 (C): CA 57.948 57.948 56.745 1.203 RESID 22 (C): CB 31.796 31.796 30.803 0.993 RESID 22 (C): H 9.190 9.190 9.202 -0.012 RESID 23 (E): N 122.584 122.584 119.023 3.561 RESID 23 (E): HA 4.669 4.669 4.097 0.572 RESID 23 (E): C 175.777 175.777 174.770 1.007 RESID 23 (E): CA 57.336 57.336 57.329 0.007 RESID 23 (E): CB 30.404 30.404 30.151 0.253 RESID 23 (E): H 8.859 8.859 8.172 0.687 RESID 24 (A): N 124.260 124.260 122.647 1.613 RESID 24 (A): HA 4.774 4.774 5.001 -0.227 RESID 24 (A): C 175.597 175.597 175.104 0.493 RESID 24 (A): CA 50.732 50.732 51.126 -0.394 RESID 24 (A): CB 23.122 23.122 23.067 0.055 RESID 24 (A): H 9.028 9.028 8.836 0.192 RESID 25 (K): N 117.881 117.881 120.161 -2.280 RESID 25 (K): HA 5.198 5.198 4.667 0.531 RESID 25 (K): C 177.312 177.312 175.676 1.636 RESID 25 (K): CA 54.473 54.473 53.934 0.539 RESID 25 (K): CB 36.623 36.623 35.554 1.069 RESID 25 (K): H 7.775 7.775 8.060 -0.285 RESID 26 (I): N 121.381 121.381 128.736 -7.355 RESID 26 (I): HA 3.931 3.931 3.888 0.043 RESID 26 (I): C 175.564 175.564 176.224 -0.660 RESID 26 (I): CA 63.218 63.218 63.190 0.028 RESID 26 (I): CB 37.161 37.161 36.937 0.224 RESID 26 (I): H 8.263 8.263 8.201 0.062 RESID 27 (K): N 133.622 133.622 127.531 6.091 RESID 27 (K): HA 4.507 4.507 4.494 0.013 RESID 27 (K): C 175.345 175.345 177.024 -1.679 RESID 27 (K): CA 57.910 57.910 56.488 1.422 RESID 27 (K): CB 35.390 35.390 34.126 1.264 RESID 27 (K): H 9.789 9.789 9.234 0.555 RESID 28 (T): N 111.411 111.411 115.181 -3.770 RESID 28 (T): HA 4.619 4.619 4.555 0.064 RESID 28 (T): C 172.160 172.160 172.593 -0.433 RESID 28 (T): CA 61.408 61.408 60.659 0.749 RESID 28 (T): CB 72.257 72.257 72.331 -0.074 RESID 28 (T): H 7.752 7.752 7.775 -0.023 RESID 29 (V): N 124.542 124.542 122.355 2.187 RESID 29 (V): HA 4.519 4.519 4.378 0.141 RESID 29 (V): C 175.001 175.001 174.350 0.651 RESID 29 (V): CA 61.426 61.426 61.980 -0.554 RESID 29 (V): CB 35.360 35.360 35.024 0.336 RESID 29 (V): H 8.951 8.951 8.555 0.397 RESID 30 (K): N 130.131 130.131 128.645 1.486 RESID 30 (K): HA 4.634 4.634 4.730 -0.096 RESID 30 (K): C 175.253 175.253 175.323 -0.070 RESID 30 (K): CA 54.549 54.549 54.828 -0.279 RESID 30 (K): CB 32.410 32.410 34.246 -1.836 RESID 30 (K): H 8.570 8.570 8.686 -0.116 RESID 31 (R): N 127.465 127.465 127.303 0.162 RESID 31 (R): HA 4.017 4.017 4.446 -0.429 RESID 31 (R): C 176.421 176.421 175.249 1.172 RESID 31 (R): CA 56.724 56.724 56.163 0.562 RESID 31 (R): CB 31.226 31.226 29.693 1.533 RESID 31 (R): H 8.595 8.595 8.988 -0.393 RESID 32 (L): N 131.059 131.059 121.073 9.986 RESID 32 (L): HA 4.359 4.359 4.033 0.326 RESID 32 (L): C 173.077 173.077 176.965 -3.888 RESID 32 (L): CA 56.637 56.637 56.091 0.546 RESID 32 (L): CB 43.333 43.333 40.635 2.698 RESID 32 (L): H 8.616 8.616 8.153 0.463 RESID 33 (V): N 127.121 127.121 121.246 5.875 RESID 33 (V): HA 4.791 4.791 4.501 0.290 RESID 33 (V): C 175.123 175.123 176.365 -1.242 RESID 33 (V): CA 60.656 60.656 60.452 0.204 RESID 33 (V): CB 34.205 34.205 31.859 2.346 RESID 33 (V): H 9.038 9.038 8.154 0.884 RESID 34 (K): N 125.690 125.690 130.733 -5.043 RESID 34 (K): HA 4.660 4.660 4.548 0.112 RESID 34 (K): C 175.669 175.669 175.785 -0.116 RESID 34 (K): CA 55.187 55.187 55.784 -0.597 RESID 34 (K): CB 33.157 33.157 31.962 1.195 RESID 34 (K): H 8.960 8.960 9.156 -0.196 RESID 35 (V): N 127.084 127.084 126.563 0.521 RESID 35 (V): HA 4.491 4.491 4.406 0.085 RESID 35 (V): C 174.080 174.080 175.492 -1.412 RESID 35 (V): CA 61.135 61.135 61.933 -0.798 RESID 35 (V): CB 33.020 33.020 32.697 0.323 RESID 35 (V): H 9.319 9.319 9.186 0.133 RESID 36 (K): N 129.421 129.421 128.089 1.332 RESID 36 (K): HA 5.168 5.168 4.743 0.425 RESID 36 (K): C 176.206 176.206 175.629 0.577 RESID 36 (K): CA 55.380 55.380 55.814 -0.434 RESID 36 (K): CB 34.432 34.432 34.176 0.256 RESID 36 (K): H 8.975 8.975 9.098 -0.123 RESID 37 (V): N 120.090 120.090 119.336 0.754 RESID 37 (V): HA 5.317 5.317 5.270 0.047 RESID 37 (V): C 173.716 173.716 173.897 -0.181 RESID 37 (V): CA 58.133 58.133 59.484 -1.351 RESID 37 (V): CB 35.047 35.047 35.883 -0.836 RESID 37 (V): H 9.242 9.242 8.884 0.358 RESID 38 (L): N 123.377 123.377 123.978 -0.601 RESID 38 (L): HA 4.953 4.953 5.223 -0.270 RESID 38 (L): C 177.236 177.236 175.484 1.752 RESID 38 (L): CA 53.150 53.150 53.038 0.112 RESID 38 (L): CB 43.907 43.907 43.988 -0.081 RESID 38 (L): H 8.949 8.949 8.760 0.189 RESID 39 (L): N 127.652 127.652 129.533 -1.881 RESID 39 (L): HA 4.376 4.376 4.254 0.122 RESID 39 (L): C 177.898 177.898 176.605 1.293 RESID 39 (L): CA 55.332 55.332 56.035 -0.703 RESID 39 (L): CB 40.695 40.695 42.126 -1.431 RESID 39 (L): H 9.341 9.341 8.805 0.536 RESID 40 (K): N 124.530 124.530 125.313 -0.783 RESID 40 (K): HA 4.022 4.022 4.102 -0.080 RESID 40 (K): C 179.076 179.076 177.873 1.203 RESID 40 (K): CA 58.786 58.786 58.245 0.541 RESID 40 (K): CB 32.793 32.793 32.269 0.524 RESID 40 (K): H 8.173 8.173 8.444 -0.271 RESID 41 (Q): N 116.335 116.335 119.679 -3.344 RESID 41 (Q): HA 4.078 4.078 4.195 -0.117 RESID 41 (Q): C 177.007 177.007 177.524 -0.517 RESID 41 (Q): CA 58.678 58.678 58.164 0.514 RESID 41 (Q): CB 28.351 28.351 28.608 -0.258 RESID 41 (Q): H 9.138 9.138 8.101 1.037 RESID 42 (D): N 113.539 113.539 116.622 -3.083 RESID 42 (D): HA 4.683 4.683 4.676 0.007 RESID 42 (D): C 175.950 175.950 175.974 -0.024 RESID 42 (D): CA 53.303 53.303 53.799 -0.496 RESID 42 (D): CB 41.909 41.909 41.144 0.765 RESID 42 (D): H 7.208 7.208 8.151 -0.943 RESID 43 (N): N 115.502 115.502 114.792 0.710 RESID 43 (N): HA 4.483 4.483 4.477 0.006 RESID 43 (N): C 174.656 174.656 173.826 0.830 RESID 43 (N): CA 54.722 54.722 54.481 0.241 RESID 43 (N): CB 38.143 38.143 37.248 0.895 RESID 43 (N): H 8.179 8.179 8.401 -0.222 RESID 44 (T): N 109.395 109.395 109.204 0.191 RESID 44 (T): HA 4.530 4.530 4.492 0.038 RESID 44 (T): C 173.736 173.736 173.799 -0.063 RESID 44 (T): CA 61.091 61.091 61.318 -0.227 RESID 44 (T): CB 71.334 71.334 70.317 1.017 RESID 44 (T): H 7.697 7.697 7.526 0.171 RESID 45 (T): N 114.476 114.476 113.885 0.591 RESID 45 (T): HA 5.573 5.573 5.238 0.335 RESID 45 (T): C 175.019 175.019 173.513 1.506 RESID 45 (T): CA 60.827 60.827 61.105 -0.278 RESID 45 (T): CB 71.075 71.075 72.085 -1.010 RESID 45 (T): H 8.395 8.395 8.232 0.163 RESID 46 (Q): N 122.621 122.621 121.998 0.623 RESID 46 (Q): HA 4.631 4.631 4.533 0.098 RESID 46 (Q): C 172.975 172.975 173.654 -0.679 RESID 46 (Q): CA 54.370 54.370 56.211 -1.841 RESID 46 (Q): CB 32.553 32.553 32.762 -0.209 RESID 46 (Q): H 8.816 8.816 8.984 -0.168 RESID 47 (L): N 125.035 125.035 126.831 -1.796 RESID 47 (L): HA 5.190 5.190 5.139 0.051 RESID 47 (L): C 176.525 176.525 174.531 1.994 RESID 47 (L): CA 53.818 53.818 53.986 -0.168 RESID 47 (L): CB 43.173 43.173 43.878 -0.705 RESID 47 (L): H 8.578 8.578 8.433 0.145 RESID 48 (V): N 120.214 120.214 119.656 0.558 RESID 48 (V): HA 4.839 4.839 4.690 0.149 RESID 48 (V): C 174.721 174.721 174.349 0.372 RESID 48 (V): CA 58.835 58.835 59.149 -0.314 RESID 48 (V): CB 35.456 35.456 34.888 0.568 RESID 48 (V): H 9.217 9.217 8.307 0.910 RESID 49 (Q): N 118.650 118.650 118.613 0.037 RESID 49 (Q): HA 5.185 5.185 4.314 0.871 RESID 49 (Q): C 177.905 177.905 176.787 1.118 RESID 49 (Q): CA 54.900 54.900 56.690 -1.790 RESID 49 (Q): CB 30.656 30.656 29.181 1.475 RESID 49 (Q): H 8.352 8.352 8.555 -0.203 RESID 50 (D): N 119.627 119.627 115.665 3.962 RESID 50 (D): HA 3.992 3.992 4.407 -0.415 RESID 50 (D): C 176.538 176.538 176.831 -0.293 RESID 50 (D): CA 57.977 57.977 55.822 2.155 RESID 50 (D): CB 40.901 40.901 40.017 0.884 RESID 50 (D): H 8.740 8.740 8.466 0.274 RESID 51 (D): N 116.688 116.688 117.630 -0.942 RESID 51 (D): HA 4.560 4.560 4.447 0.113 RESID 51 (D): C 177.172 177.172 177.955 -0.783 RESID 51 (D): CA 55.237 55.237 57.388 -2.151 RESID 51 (D): CB 39.358 39.358 41.519 -2.161 RESID 51 (D): H 8.275 8.275 8.421 -0.146 RESID 52 (Q): N 117.840 117.840 116.876 0.964 RESID 52 (Q): HA 4.450 4.450 4.303 0.147 RESID 52 (Q): C 174.622 174.622 176.605 -1.983 RESID 52 (Q): CA 55.221 55.221 56.745 -1.524 RESID 52 (Q): CB 29.899 29.899 28.871 1.028 RESID 52 (Q): H 8.115 8.115 7.943 0.172 RESID 53 (V): N 118.882 118.882 119.219 -0.337 RESID 53 (V): HA 4.597 4.597 4.739 -0.142 RESID 53 (V): C 174.935 174.935 175.473 -0.538 RESID 53 (V): CA 61.655 61.655 60.632 1.023 RESID 53 (V): CB 33.940 33.940 33.489 0.451 RESID 53 (V): H 7.610 7.610 7.332 0.278 RESID 54 (K): N 128.246 128.246 125.485 2.761 RESID 54 (K): HA 4.731 4.731 4.588 0.143 RESID 54 (K): C 175.345 175.345 176.033 -0.688 RESID 54 (K): CA 55.359 55.359 54.056 1.302 RESID 54 (K): CB 33.828 33.828 31.871 1.957 RESID 54 (K): H 9.315 9.315 9.068 0.247 RESID 55 (G): N 116.407 116.407 113.319 3.088 RESID 55 (G): C 178.270 178.270 171.567 6.703 RESID 55 (G): CA 43.534 43.534 44.714 -1.180 RESID 55 (G): H 8.407 8.407 7.790 0.617 RESID 56 (P): HA 4.273 4.273 4.575 -0.302 RESID 56 (P): C 175.591 175.591 176.394 -0.803 RESID 56 (P): CA 62.441 62.441 62.114 0.327 RESID 56 (P): CB 32.222 32.222 32.269 -0.047 RESID 57 (L): N 119.970 119.970 120.631 -0.661 RESID 57 (L): HA 4.270 4.270 4.643 -0.373 RESID 57 (L): C 175.091 175.091 175.778 -0.687 RESID 57 (L): CA 52.372 52.372 53.820 -1.448 RESID 57 (L): CB 39.873 39.873 40.118 -0.245 RESID 57 (L): H 8.168 8.168 8.292 -0.124 RESID 58 (R): N 123.115 123.115 121.789 1.326 RESID 58 (R): HA 4.490 4.490 4.581 -0.091 RESID 58 (R): C 174.954 174.954 175.128 -0.174 RESID 58 (R): CA 54.351 54.351 54.542 -0.191 RESID 58 (R): CB 33.535 33.535 33.276 0.259 RESID 58 (R): H 7.273 7.273 8.061 -0.788 RESID 59 (V): N 125.715 125.715 124.284 1.431 RESID 59 (V): HA 3.262 3.262 3.570 -0.308 RESID 59 (V): C 177.394 177.394 177.080 0.314 RESID 59 (V): CA 66.212 66.212 65.015 1.197 RESID 59 (V): CB 30.977 30.977 31.642 -0.665 RESID 59 (V): H 9.002 9.002 8.635 0.367 RESID 60 (G): N 116.635 116.635 115.895 0.740 RESID 60 (G): C 173.529 173.529 174.035 -0.506 RESID 60 (G): CA 44.744 44.744 44.690 0.054 RESID 60 (G): H 9.127 9.127 8.352 0.775 RESID 61 (A): N 122.930 122.930 123.217 -0.287 RESID 61 (A): HA 4.298 4.298 4.631 -0.333 RESID 61 (A): C 176.220 176.220 176.310 -0.090 RESID 61 (A): CA 52.556 52.556 50.756 1.800 RESID 61 (A): CB 20.509 20.509 20.517 -0.008 RESID 61 (A): H 7.979 7.979 8.325 -0.346 RESID 62 (I): N 120.945 120.945 120.765 0.180 RESID 62 (I): HA 4.779 4.779 4.787 -0.008 RESID 62 (I): C 176.655 176.655 176.300 0.355 RESID 62 (I): CA 60.922 60.922 60.027 0.895 RESID 62 (I): CB 37.380 37.380 36.508 0.872 RESID 62 (I): H 8.031 8.031 8.270 -0.239 RESID 63 (V): N 121.115 121.115 122.170 -1.055 RESID 63 (V): HA 4.956 4.956 4.819 0.137 RESID 63 (V): C 174.534 174.534 174.271 0.263 RESID 63 (V): CA 58.974 58.974 58.771 0.203 RESID 63 (V): CB 35.771 35.771 34.904 0.867 RESID 63 (V): H 9.167 9.167 9.046 0.121 RESID 64 (E): N 117.558 117.558 118.895 -1.337 RESID 64 (E): HA 5.289 5.289 5.474 -0.185 RESID 64 (E): C 176.187 176.187 175.535 0.652 RESID 64 (E): CA 54.543 54.543 54.976 -0.433 RESID 64 (E): CB 33.620 33.620 33.399 0.221 RESID 64 (E): H 8.377 8.377 8.264 0.113 RESID 65 (T): N 115.975 115.975 117.880 -1.905 RESID 65 (T): HA 5.450 5.450 4.864 0.586 RESID 65 (T): C 173.105 173.105 174.131 -1.026 RESID 65 (T): CA 59.430 59.430 59.901 -0.471 RESID 65 (T): CB 71.112 71.112 70.854 0.258 RESID 65 (T): H 9.359 9.359 8.862 0.497 RESID 66 (R): N 127.021 127.021 126.560 0.461 RESID 66 (R): HA 4.152 4.152 4.028 0.124 RESID 66 (R): C 177.079 177.079 176.370 0.709 RESID 66 (R): CA 56.124 56.124 56.863 -0.739 RESID 66 (R): CB 30.922 30.922 30.858 0.064 RESID 66 (R): H 8.548 8.548 8.281 0.267 RESID 67 (T): N 117.840 117.840 117.391 0.449 RESID 67 (T): HA 4.632 4.632 4.699 -0.067 RESID 67 (T): C 177.214 177.214 175.531 1.683 RESID 67 (T): CA 60.808 60.808 59.874 0.934 RESID 67 (T): CB 70.595 70.595 71.466 -0.871 RESID 67 (T): H 8.534 8.534 8.254 0.280 RESID 68 (S): HA 3.956 3.956 4.135 -0.179 RESID 68 (S): C 175.134 175.134 174.801 0.333 RESID 68 (S): CA 61.543 61.543 60.861 0.681 RESID 68 (S): CB 62.934 62.934 62.939 -0.005 RESID 69 (D): N 118.728 118.728 119.923 -1.195 RESID 69 (D): HA 4.650 4.650 4.565 0.085 RESID 69 (D): C 177.078 177.078 176.880 0.198 RESID 69 (D): CA 53.419 53.419 54.599 -1.180 RESID 69 (D): CB 40.220 40.220 40.670 -0.450 RESID 69 (D): H 7.901 7.901 7.997 -0.096 RESID 70 (G): N 108.573 108.573 106.593 1.980 RESID 70 (G): C 174.047 174.047 174.337 -0.290 RESID 70 (G): CA 45.067 45.067 44.828 0.239 RESID 70 (G): H 8.142 8.142 7.973 0.169 RESID 71 (S): N 117.024 117.024 115.633 1.391 RESID 71 (S): HA 4.469 4.469 4.560 -0.091 RESID 71 (S): C 173.326 173.326 173.309 0.017 RESID 71 (S): CA 57.966 57.966 57.860 0.106 RESID 71 (S): CB 64.150 64.150 64.980 -0.830 RESID 71 (S): H 7.995 7.995 7.493 0.502 RESID 72 (F): N 120.403 120.403 118.378 2.025 RESID 72 (F): HA 5.276 5.276 5.357 -0.081 RESID 72 (F): C 176.392 176.392 175.731 0.661 RESID 72 (F): CA 57.829 57.829 56.699 1.130 RESID 72 (F): CB 41.489 41.489 42.385 -0.896 RESID 72 (F): H 8.827 8.827 8.423 0.404 RESID 73 (Q): N 119.800 119.800 120.827 -1.027 RESID 73 (Q): HA 4.887 4.887 4.707 0.180 RESID 73 (Q): C 174.916 174.916 174.504 0.412 RESID 73 (Q): CA 53.657 53.657 54.210 -0.553 RESID 73 (Q): CB 32.657 32.657 33.189 -0.532 RESID 73 (Q): H 9.081 9.081 9.001 0.080 RESID 74 (E): N 122.621 122.621 122.063 0.558 RESID 74 (E): HA 4.773 4.773 4.718 0.055 RESID 74 (E): C 176.401 176.401 175.391 1.010 RESID 74 (E): CA 57.412 57.412 57.016 0.396 RESID 74 (E): CB 31.253 31.253 30.605 0.648 RESID 74 (E): H 8.825 8.825 8.801 0.024 RESID 75 (A): N 127.763 127.763 127.390 0.373 RESID 75 (A): HA 5.175 5.175 4.790 0.385 RESID 75 (A): C 174.160 174.160 174.879 -0.719 RESID 75 (A): CA 50.978 50.978 50.734 0.243 RESID 75 (A): CB 24.503 24.503 23.154 1.349 RESID 75 (A): H 9.324 9.324 9.128 0.196 RESID 76 (I): N 118.335 118.335 118.264 0.071 RESID 76 (I): HA 5.222 5.222 5.263 -0.041 RESID 76 (I): C 177.150 177.150 176.248 0.902 RESID 76 (I): CA 59.117 59.117 59.293 -0.176 RESID 76 (I): CB 41.890 41.890 40.128 1.762 RESID 76 (I): H 8.649 8.649 7.804 0.845 RESID 77 (I): N 124.619 124.619 125.706 -1.087 RESID 77 (I): HA 4.098 4.098 4.602 -0.504 RESID 77 (I): C 176.739 176.739 177.026 -0.287 RESID 77 (I): CA 63.987 63.987 62.744 1.243 RESID 77 (I): CB 37.024 37.024 38.261 -1.237 RESID 77 (I): H 8.349 8.349 8.598 -0.249 RESID 78 (S): N 126.780 126.780 121.620 5.160 RESID 78 (S): HA 4.699 4.699 4.489 0.210 RESID 78 (S): C 174.118 174.118 173.763 0.355 RESID 78 (S): CA 58.907 58.907 58.877 0.030 RESID 78 (S): CB 64.727 64.727 64.920 -0.193 RESID 78 (S): H 9.710 9.710 9.119 0.591 RESID 79 (K): N 121.177 121.177 121.682 -0.505 RESID 79 (K): HA 4.382 4.382 4.503 -0.121 RESID 79 (K): C 173.010 173.010 174.187 -1.177 RESID 79 (K): CA 56.673 56.673 55.466 1.207 RESID 79 (K): CB 36.865 36.865 34.940 1.925 RESID 79 (K): H 7.868 7.868 7.466 0.402 RESID 80 (L): N 125.102 125.102 125.790 -0.688 RESID 80 (L): HA 5.026 5.026 5.061 -0.035 RESID 80 (L): C 175.819 175.819 177.016 -1.197 RESID 80 (L): CA 54.106 54.106 52.730 1.376 RESID 80 (L): CB 45.553 45.553 41.221 4.332 RESID 80 (L): H 8.692 8.692 8.612 0.080 RESID 81 (T): N 118.106 118.106 117.842 0.264 RESID 81 (T): HA 4.546 4.546 4.566 -0.020 RESID 81 (T): C 173.018 173.018 174.146 -1.128 RESID 81 (T): CA 61.754 61.754 61.461 0.293 RESID 81 (T): CB 71.851 71.851 69.133 2.718 RESID 81 (T): H 8.750 8.750 9.071 -0.321 RESID 82 (D): N 126.599 126.599 125.498 1.101 RESID 82 (D): HA 4.840 4.840 4.545 0.295 RESID 82 (D): CA 54.829 54.829 54.519 0.310 RESID 82 (D): CB 39.634 39.634 42.063 -2.429 RESID 82 (D): H 9.339 9.339 8.414 0.925 RESID 83 (A): N 136.152 136.152 124.946 11.206 RESID 83 (A): HA 4.680 4.680 4.626 0.054 RESID 83 (A): C 176.560 176.560 176.146 0.414 RESID 83 (A): CA 50.776 50.776 52.098 -1.322 RESID 83 (A): CB 18.906 18.906 20.509 -1.603 RESID 83 (A): H 9.113 9.113 7.994 1.119 RESID 84 (S): N 116.369 116.369 110.880 5.489 RESID 84 (S): HA 4.475 4.475 4.364 0.111 RESID 84 (S): C 173.808 173.808 173.428 0.380 RESID 84 (S): CA 59.766 59.766 60.004 -0.238 RESID 84 (S): CB 63.351 63.351 62.314 1.037 RESID 84 (S): H 8.317 8.317 8.612 -0.295 RESID 85 (W): N 119.723 119.723 117.218 2.505 RESID 85 (W): HA 4.799 4.799 4.777 0.022 RESID 85 (W): C 175.608 175.608 173.280 2.328 RESID 85 (W): CA 56.558 56.558 56.367 0.191 RESID 85 (W): CB 31.865 31.865 30.072 1.793 RESID 85 (W): H 8.077 8.077 7.973 0.104 RESID 86 (Y): N 124.309 124.309 116.045 8.264 RESID 86 (Y): HA 4.992 4.992 4.949 0.043 RESID 86 (Y): CA 57.639 57.639 54.430 3.209 RESID 86 (Y): CB 40.742 40.742 39.732 1.010 RESID 86 (Y): H 9.610 9.610 8.404 1.206 RESID 87 (T): N 122.657 122.657 119.255 3.402 RESID 87 (T): HA 5.310 5.310 4.739 0.571 RESID 87 (T): C 174.290 174.290 174.770 -0.480 RESID 87 (T): CA 62.660 62.660 62.160 0.500 RESID 87 (T): CB 68.822 68.822 68.862 -0.040 RESID 87 (T): H 9.325 9.325 8.694 0.630 RESID 88 (V): N 123.613 123.613 121.992 1.621 RESID 88 (V): HA 5.083 5.083 5.052 0.031 RESID 88 (V): C 172.726 172.726 174.135 -1.409 RESID 88 (V): CA 58.071 58.071 59.085 -1.014 RESID 88 (V): CB 33.404 33.404 34.759 -1.355 RESID 88 (V): H 9.442 9.442 9.141 0.301 RESID 89 (V): N 119.286 119.286 118.810 0.476 RESID 89 (V): HA 4.918 4.918 5.128 -0.210 RESID 89 (V): C 176.176 176.176 174.486 1.690 RESID 89 (V): CA 59.360 59.360 59.304 0.056 RESID 89 (V): CB 34.782 34.782 35.016 -0.234 RESID 89 (V): H 8.435 8.435 8.196 0.239 RESID 90 (F): N 127.934 127.934 126.284 1.650 RESID 90 (F): HA 4.747 4.747 5.188 -0.441 RESID 90 (F): C 177.731 177.731 177.619 0.112 RESID 90 (F): CA 58.065 58.065 56.549 1.516 RESID 90 (F): CB 40.317 40.317 40.971 -0.653 RESID 90 (F): H 8.735 8.735 8.300 0.435 RESID 91 (D): N 121.603 121.603 121.957 -0.354 RESID 91 (D): HA 4.357 4.357 4.430 -0.073 RESID 91 (D): CA 57.471 57.471 57.333 0.138 RESID 91 (D): CB 40.659 40.659 40.784 -0.125 RESID 91 (D): H 9.276 9.276 9.086 0.190 RESID 92 (D): N 116.273 116.273 117.814 -1.541 RESID 92 (D): HA 4.574 4.574 4.550 0.024 RESID 92 (D): C 177.618 177.618 176.263 1.355 RESID 92 (D): CA 53.476 53.476 54.417 -0.941 RESID 92 (D): CB 40.128 40.128 40.833 -0.705 RESID 92 (D): H 8.018 8.018 8.345 -0.327 RESID 93 (G): N 109.042 109.042 107.849 1.193 RESID 93 (G): C 174.406 174.406 174.104 0.302 RESID 93 (G): CA 45.053 45.053 45.359 -0.306 RESID 93 (G): H 8.347 8.347 8.468 -0.121 RESID 94 (D): N 123.182 123.182 119.595 3.587 RESID 94 (D): HA 4.702 4.702 4.858 -0.156 RESID 94 (D): C 174.620 174.620 174.588 0.032 RESID 94 (D): CA 54.745 54.745 53.024 1.721 RESID 94 (D): CB 41.303 41.303 41.981 -0.678 RESID 94 (D): H 8.274 8.274 7.813 0.461 RESID 95 (E): N 118.149 118.149 117.021 1.128 RESID 95 (E): HA 5.786 5.786 5.406 0.380 RESID 95 (E): C 177.640 177.640 175.544 2.096 RESID 95 (E): CA 54.231 54.231 55.016 -0.785 RESID 95 (E): CB 33.865 33.865 32.755 1.110 RESID 95 (E): H 8.387 8.387 8.385 0.002 RESID 96 (R): N 119.834 119.834 122.667 -2.833 RESID 96 (R): HA 4.865 4.865 4.573 0.292 RESID 96 (R): C 174.721 174.721 174.617 0.104 RESID 96 (R): CA 54.026 54.026 53.943 0.083 RESID 96 (R): CB 35.178 35.178 34.816 0.362 RESID 96 (R): H 8.519 8.519 8.765 -0.246 RESID 97 (T): N 120.385 120.385 117.904 2.481 RESID 97 (T): HA 5.441 5.441 4.076 1.365 RESID 97 (T): C 174.023 174.023 173.523 0.500 RESID 97 (T): CA 62.804 62.804 62.140 0.664 RESID 97 (T): CB 69.487 69.487 67.718 1.769 RESID 97 (T): H 9.008 9.008 8.192 0.816 RESID 98 (L): N 128.226 128.226 127.245 0.981 RESID 98 (L): HA 5.190 5.190 4.988 0.202 RESID 98 (L): C 175.844 175.844 175.667 0.177 RESID 98 (L): CA 53.907 53.907 53.120 0.787 RESID 98 (L): CB 47.907 47.907 45.793 2.114 RESID 98 (L): H 9.703 9.703 8.703 1.000 RESID 99 (R): N 118.418 118.418 121.779 -3.361 RESID 99 (R): HA 4.618 4.618 4.780 -0.162 RESID 99 (R): C 178.108 178.108 178.107 0.001 RESID 99 (R): CA 53.416 53.416 55.683 -2.267 RESID 99 (R): CB 31.262 31.262 31.512 -0.250 RESID 99 (R): H 8.681 8.681 8.985 -0.304 RESID 100 (R): N 120.566 120.566 123.534 -2.968 RESID 100 (R): HA 3.835 3.835 4.105 -0.270 RESID 100 (R): C 177.729 177.729 178.502 -0.773 RESID 100 (R): CA 57.899 57.899 59.883 -1.984 RESID 100 (R): CB 30.214 30.214 29.848 0.366 RESID 100 (R): H 9.952 9.952 8.939 1.013 RESID 101 (T): N 102.896 102.896 110.071 -7.175 RESID 101 (T): HA 4.283 4.283 4.384 -0.101 RESID 101 (T): C 176.169 176.169 175.811 0.358 RESID 101 (T): CA 62.961 62.961 64.900 -1.940 RESID 101 (T): CB 68.563 68.563 68.409 0.154 RESID 101 (T): H 7.420 7.420 8.300 -0.880 RESID 102 (S): N 116.855 116.855 118.418 -1.563 RESID 102 (S): HA 4.762 4.762 5.032 -0.270 RESID 102 (S): C 171.856 171.856 173.355 -1.499 RESID 102 (S): CA 59.275 59.275 58.885 0.390 RESID 102 (S): CB 64.945 64.945 63.215 1.730 RESID 102 (S): H 7.882 7.882 8.381 -0.499 RESID 103 (L): N 119.286 119.286 119.309 -0.023 RESID 103 (L): HA 5.201 5.201 5.460 -0.259 RESID 103 (L): C 175.980 175.980 175.988 -0.008 RESID 103 (L): CA 53.449 53.449 53.448 0.001 RESID 103 (L): CB 44.727 44.727 45.920 -1.194 RESID 103 (L): H 7.947 7.947 7.505 0.442 RESID 104 (C): N 118.960 118.960 118.416 0.544 RESID 104 (C): HA 4.819 4.819 4.140 0.679 RESID 104 (C): C 174.284 174.284 175.316 -1.032 RESID 104 (C): CA 57.106 57.106 59.504 -2.397 RESID 104 (C): CB 29.803 29.803 27.824 1.979 RESID 104 (C): H 8.863 8.863 8.532 0.331 RESID 105 (L): N 125.715 125.715 120.243 5.472 RESID 105 (L): HA 4.404 4.404 4.068 0.336 RESID 105 (L): CA 55.000 55.000 55.745 -0.745 RESID 105 (L): CB 41.900 41.900 42.574 -0.674 RESID 105 (L): H 8.968 8.968 7.494 1.474 RESID 106 (K): HA 4.301 4.301 4.014 0.286 RESID 106 (K): C 177.339 177.339 176.886 0.453 RESID 106 (K): CA 57.712 57.712 58.023 -0.311 RESID 106 (K): CB 32.441 32.441 32.298 0.143 RESID 107 (G): N 111.957 111.957 111.471 0.486 RESID 107 (G): C 174.140 174.140 174.868 -0.728 RESID 107 (G): CA 45.157 45.157 44.783 0.374 RESID 107 (G): H 8.643 8.643 8.564 0.079 RESID 108 (E): N 120.090 120.090 118.965 1.125 RESID 108 (E): HA 4.318 4.318 4.434 -0.116 RESID 108 (E): C 176.354 176.354 175.614 0.740 RESID 108 (E): CA 56.101 56.101 54.945 1.156 RESID 108 (E): CB 30.579 30.579 27.963 2.616 RESID 108 (E): H 8.158 8.158 8.284 -0.126 RESID 109 (R): N 122.003 122.003 120.926 1.077 RESID 109 (R): C 175.731 175.731 175.984 -0.253 RESID 109 (R): CA 55.916 55.916 56.182 -0.266 RESID 109 (R): CB 30.635 30.635 32.211 -1.576 RESID 109 (R): H 8.510 8.510 8.193 0.317 RESID 111 (F): HA 4.571 4.571 5.071 -0.500 RESID 111 (F): C 175.276 175.276 175.012 0.264 RESID 111 (F): CA 57.593 57.593 57.277 0.316 RESID 111 (F): CB 39.744 39.744 42.202 -2.458 RESID 112 (A): N 125.996 125.996 121.918 4.078 RESID 112 (A): HA 4.303 4.303 4.513 -0.210 RESID 112 (A): C 177.575 177.575 177.360 0.215 RESID 112 (A): CA 52.392 52.392 52.633 -0.241 RESID 112 (A): CB 19.520 19.520 19.747 -0.227 RESID 112 (A): H 8.391 8.391 8.358 0.033 RESID 113 (E): N 120.399 120.399 118.454 1.945 RESID 113 (E): HA 4.266 4.266 4.177 0.089 RESID 113 (E): C 176.686 176.686 176.973 -0.287 RESID 113 (E): CA 56.857 56.857 57.120 -0.263 RESID 113 (E): CB 30.130 30.130 30.015 0.115 RESID 113 (E): H 8.468 8.468 8.343 0.125 RESID 114 (S): HA 4.353 4.353 4.099 0.254 RESID 114 (S): C 174.525 174.525 173.820 0.705 RESID 114 (S): CA 58.492 58.492 60.636 -2.144 RESID 114 (S): CB 63.942 63.942 63.191 0.750 RESID 115 (E): N 122.896 122.896 117.506 5.390 RESID 115 (E): HA 4.373 4.373 4.450 -0.077 RESID 115 (E): C 176.533 176.533 175.241 1.292 RESID 115 (E): CA 56.720 56.720 56.041 0.679 RESID 115 (E): CB 30.489 30.489 30.942 -0.453 RESID 115 (E): H 8.501 8.501 8.336 0.165 RESID 116 (T): N 115.874 115.874 112.350 3.524 RESID 116 (T): HA 4.345 4.345 4.192 0.153 RESID 116 (T): C 174.303 174.303 174.710 -0.407 RESID 116 (T): CA 61.908 61.908 62.330 -0.422 RESID 116 (T): CB 69.782 69.782 69.506 0.276 RESID 116 (T): H 8.304 8.304 8.222 0.082 RESID 117 (L): N 125.712 125.712 121.725 3.987 RESID 117 (L): HA 4.360 4.360 4.556 -0.196 RESID 117 (L): C 176.245 176.245 175.250 0.995 RESID 117 (L): CA 54.957 54.957 54.299 0.658 RESID 117 (L): CB 42.448 42.448 44.722 -2.274 RESID 117 (L): H 8.453 8.453 7.605 0.848 N HA C CA CB H RESID 3 (E): 1.103 -0.197 ----- 0.224 -0.518 0.019 RESID 4 (P): ----- 0.059 ----- -0.073 -0.286 ----- RESID 5 (A): ----- 0.264 -1.186 1.357 0.808 ----- RESID 6 (Y): -4.677 0.544 -1.050 -2.687 3.925 -0.961 RESID 7 (L): 2.970 0.315 -1.233 -0.147 -0.043 1.720 RESID 8 (T): -6.562 0.130 3.264 -0.643 1.960 -0.749 RESID 9 (V): 2.794 -0.795 0.131 4.409 0.237 0.478 RESID 10 (G): 1.804 ----- -0.177 -0.193 ----- 0.635 RESID 11 (T): -0.255 0.855 0.763 2.335 -0.529 -0.249 RESID 12 (D): 1.795 0.414 -2.060 0.576 -0.227 0.241 RESID 13 (V): -4.271 0.521 0.990 0.029 0.684 0.470 RESID 14 (S): -1.054 0.302 -0.014 -0.238 -0.127 0.527 RESID 15 (A): -0.826 -0.055 -0.492 0.889 0.988 0.192 RESID 16 (K): 2.372 -0.282 -0.124 -0.171 -0.908 -0.229 RESID 17 (Y): 0.461 -0.348 0.440 0.567 1.347 -0.510 RESID 18 (R): -0.241 -0.349 ----- 0.092 -0.392 -0.398 RESID 19 (G): 2.807 ----- -0.032 1.122 ----- 0.274 RESID 20 (A): 0.964 -0.030 0.081 -0.310 0.461 -0.013 RESID 21 (F): -2.693 -0.213 0.309 0.524 1.422 0.109 RESID 22 (C): -1.073 0.357 0.058 1.203 0.993 -0.012 RESID 23 (E): 3.561 0.572 1.007 0.007 0.253 0.687 RESID 24 (A): 1.613 -0.227 0.493 -0.394 0.055 0.192 RESID 25 (K): -2.280 0.531 1.636 0.539 1.069 -0.285 RESID 26 (I): -7.355 0.043 -0.660 0.028 0.224 0.062 RESID 27 (K): 6.091 0.013 -1.679 1.422 1.264 0.555 RESID 28 (T): -3.770 0.064 -0.433 0.749 -0.074 -0.023 RESID 29 (V): 2.187 0.141 0.651 -0.554 0.336 0.397 RESID 30 (K): 1.486 -0.096 -0.070 -0.279 -1.836 -0.116 RESID 31 (R): 0.162 -0.429 1.172 0.562 1.533 -0.393 RESID 32 (L): 9.986 0.326 -3.888 0.546 2.698 0.463 RESID 33 (V): 5.875 0.290 -1.242 0.204 2.346 0.884 RESID 34 (K): -5.043 0.112 -0.116 -0.597 1.195 -0.196 RESID 35 (V): 0.521 0.085 -1.412 -0.798 0.323 0.133 RESID 36 (K): 1.332 0.425 0.577 -0.434 0.256 -0.123 RESID 37 (V): 0.754 0.047 -0.181 -1.351 -0.836 0.358 RESID 38 (L): -0.601 -0.270 1.752 0.112 -0.081 0.189 RESID 39 (L): -1.881 0.122 1.293 -0.703 -1.431 0.536 RESID 40 (K): -0.783 -0.080 1.203 0.541 0.524 -0.271 RESID 41 (Q): -3.344 -0.117 -0.517 0.514 -0.258 1.037 RESID 42 (D): -3.083 0.007 -0.024 -0.496 0.765 -0.943 RESID 43 (N): 0.710 0.006 0.830 0.241 0.895 -0.222 RESID 44 (T): 0.191 0.038 -0.063 -0.227 1.017 0.171 RESID 45 (T): 0.591 0.335 1.506 -0.278 -1.010 0.163 RESID 46 (Q): 0.623 0.098 -0.679 -1.841 -0.209 -0.168 RESID 47 (L): -1.796 0.051 1.994 -0.168 -0.705 0.145 RESID 48 (V): 0.558 0.149 0.372 -0.314 0.568 0.910 RESID 49 (Q): 0.037 0.871 1.118 -1.790 1.475 -0.203 RESID 50 (D): 3.962 -0.415 -0.293 2.155 0.884 0.274 RESID 51 (D): -0.942 0.113 -0.783 -2.151 -2.161 -0.146 RESID 52 (Q): 0.964 0.147 -1.983 -1.524 1.028 0.172 RESID 53 (V): -0.337 -0.142 -0.538 1.023 0.451 0.278 RESID 54 (K): 2.761 0.143 -0.688 1.302 1.957 0.247 RESID 55 (G): 3.088 ----- 6.703 -1.180 ----- 0.617 RESID 56 (P): ----- -0.302 -0.803 0.327 -0.047 ----- RESID 57 (L): -0.661 -0.373 -0.687 -1.448 -0.245 -0.124 RESID 58 (R): 1.326 -0.091 -0.174 -0.191 0.259 -0.788 RESID 59 (V): 1.431 -0.308 0.314 1.197 -0.665 0.367 RESID 60 (G): 0.740 ----- -0.506 0.054 ----- 0.775 RESID 61 (A): -0.287 -0.333 -0.090 1.800 -0.008 -0.346 RESID 62 (I): 0.180 -0.008 0.355 0.895 0.872 -0.239 RESID 63 (V): -1.055 0.137 0.263 0.203 0.867 0.121 RESID 64 (E): -1.337 -0.185 0.652 -0.433 0.221 0.113 RESID 65 (T): -1.905 0.586 -1.026 -0.471 0.258 0.497 RESID 66 (R): 0.461 0.124 0.709 -0.739 0.064 0.267 RESID 67 (T): 0.449 -0.067 1.683 0.934 -0.871 0.280 RESID 68 (S): ----- -0.179 0.333 0.681 -0.005 ----- RESID 69 (D): -1.195 0.085 0.198 -1.180 -0.450 -0.096 RESID 70 (G): 1.980 ----- -0.290 0.239 ----- 0.169 RESID 71 (S): 1.391 -0.091 0.017 0.106 -0.830 0.502 RESID 72 (F): 2.025 -0.081 0.661 1.130 -0.896 0.404 RESID 73 (Q): -1.027 0.180 0.412 -0.553 -0.532 0.080 RESID 74 (E): 0.558 0.055 1.010 0.396 0.648 0.024 RESID 75 (A): 0.373 0.385 -0.719 0.243 1.349 0.196 RESID 76 (I): 0.071 -0.041 0.902 -0.176 1.762 0.845 RESID 77 (I): -1.087 -0.504 -0.287 1.243 -1.237 -0.249 RESID 78 (S): 5.160 0.210 0.355 0.030 -0.193 0.591 RESID 79 (K): -0.505 -0.121 -1.177 1.207 1.925 0.402 RESID 80 (L): -0.688 -0.035 -1.197 1.376 4.332 0.080 RESID 81 (T): 0.264 -0.020 -1.128 0.293 2.718 -0.321 RESID 82 (D): 1.101 0.295 ----- 0.310 -2.429 0.925 RESID 83 (A): 11.206 0.054 0.414 -1.322 -1.603 1.119 RESID 84 (S): 5.489 0.111 0.380 -0.238 1.037 -0.295 RESID 85 (W): 2.505 0.022 2.328 0.191 1.793 0.104 RESID 86 (Y): 8.264 0.043 ----- 3.209 1.010 1.206 RESID 87 (T): 3.402 0.571 -0.480 0.500 -0.040 0.630 RESID 88 (V): 1.621 0.031 -1.409 -1.014 -1.355 0.301 RESID 89 (V): 0.476 -0.210 1.690 0.056 -0.234 0.239 RESID 90 (F): 1.650 -0.441 0.112 1.516 -0.653 0.435 RESID 91 (D): -0.354 -0.073 ----- 0.138 -0.125 0.190 RESID 92 (D): -1.541 0.024 1.355 -0.941 -0.705 -0.327 RESID 93 (G): 1.193 ----- 0.302 -0.306 ----- -0.121 RESID 94 (D): 3.587 -0.156 0.032 1.721 -0.678 0.461 RESID 95 (E): 1.128 0.380 2.096 -0.785 1.110 0.002 RESID 96 (R): -2.833 0.292 0.104 0.083 0.362 -0.246 RESID 97 (T): 2.481 1.365 0.500 0.664 1.769 0.816 RESID 98 (L): 0.981 0.202 0.177 0.787 2.114 1.000 RESID 99 (R): -3.361 -0.162 0.001 -2.267 -0.250 -0.304 RESID 100 (R): -2.968 -0.270 -0.773 -1.984 0.366 1.013 RESID 101 (T): -7.175 -0.101 0.358 -1.940 0.154 -0.880 RESID 102 (S): -1.563 -0.270 -1.499 0.390 1.730 -0.499 RESID 103 (L): -0.023 -0.259 -0.008 0.001 -1.194 0.442 RESID 104 (C): 0.544 0.679 -1.032 -2.397 1.979 0.331 RESID 105 (L): 5.472 0.336 ----- -0.745 -0.674 1.474 RESID 106 (K): ----- 0.286 0.453 -0.311 0.143 ----- RESID 107 (G): 0.486 ----- -0.728 0.374 ----- 0.079 RESID 108 (E): 1.125 -0.116 0.740 1.156 2.616 -0.126 RESID 109 (R): 1.077 ----- -0.253 -0.266 -1.576 0.317 RESID 111 (F): ----- -0.500 0.264 0.316 -2.458 ----- RESID 112 (A): 4.078 -0.210 0.215 -0.241 -0.227 0.033 RESID 113 (E): 1.945 0.089 -0.287 -0.263 0.115 0.125 RESID 114 (S): ----- 0.254 0.705 -2.144 0.750 ----- RESID 115 (E): 5.390 -0.077 1.292 0.679 -0.453 0.165 RESID 116 (T): 3.524 0.153 -0.407 -0.422 0.276 0.082 RESID 117 (L): 3.987 -0.196 0.995 0.658 -2.274 0.848 DATA CS_STAT_INFO N RMS: 3.065 ppm Count: 108 Average Difference: -0.642 +/- 3.011 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 119 Average Difference: -0.080 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.202 ppm Count: 108 Average Difference: -0.139 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 115 Average Difference: -0.054 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 108 Average Difference: -0.302 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 108 Average Difference: -0.183 +/- 0.484 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 122.052 -3.214 RESID 2 (D): HA 4.584 4.584 4.660 -0.076 RESID 2 (D): C 175.880 175.880 176.009 -0.129 RESID 2 (D): CA 54.177 54.177 54.325 -0.148 RESID 2 (D): CB 41.137 41.137 41.385 -0.248 RESID 2 (D): H 8.255 8.255 8.490 -0.235 RESID 3 (E): N 121.777 121.777 120.469 1.308 RESID 3 (E): HA 4.569 4.569 4.596 -0.027 RESID 3 (E): CA 54.319 54.319 53.169 1.149 RESID 3 (E): CB 29.818 29.818 29.313 0.505 RESID 3 (E): H 8.103 8.103 8.091 0.012 RESID 4 (P): HA 4.370 4.370 4.489 -0.119 RESID 4 (P): CA 63.576 63.576 63.074 0.502 RESID 4 (P): CB 32.205 32.205 30.636 1.569 RESID 5 (A): HA 4.038 4.038 3.617 0.421 RESID 5 (A): C 175.544 175.544 176.725 -1.181 RESID 5 (A): CA 54.505 54.505 51.787 2.718 RESID 5 (A): CB 19.546 19.546 19.592 -0.046 RESID 6 (Y): N 107.946 107.946 119.556 -11.610 RESID 6 (Y): HA 4.647 4.647 4.760 -0.113 RESID 6 (Y): C 173.349 173.349 174.121 -0.772 RESID 6 (Y): CA 55.269 55.269 55.564 -0.295 RESID 6 (Y): CB 39.125 39.125 35.306 3.819 RESID 6 (Y): H 6.932 6.932 8.273 -1.341 RESID 7 (L): N 120.020 120.020 120.686 -0.666 RESID 7 (L): HA 4.716 4.716 4.431 0.285 RESID 7 (L): C 176.112 176.112 177.090 -0.978 RESID 7 (L): CA 52.914 52.914 53.156 -0.242 RESID 7 (L): CB 43.100 43.100 43.532 -0.432 RESID 7 (L): H 8.863 8.863 8.226 0.637 RESID 8 (T): N 106.336 106.336 113.700 -7.364 RESID 8 (T): HA 4.743 4.743 4.470 0.273 RESID 8 (T): C 177.172 177.172 173.460 3.712 RESID 8 (T): CA 59.716 59.716 60.607 -0.891 RESID 8 (T): CB 71.777 71.777 70.176 1.601 RESID 8 (T): H 7.412 7.412 8.385 -0.973 RESID 9 (V): N 122.980 122.980 121.015 1.965 RESID 9 (V): HA 3.320 3.320 4.204 -0.884 RESID 9 (V): C 176.630 176.630 176.938 -0.308 RESID 9 (V): CA 65.482 65.482 62.068 3.414 RESID 9 (V): CB 32.041 32.041 32.250 -0.209 RESID 9 (V): H 8.813 8.813 8.182 0.631 RESID 10 (G): N 115.127 115.127 116.243 -1.116 RESID 10 (G): C 174.375 174.375 174.623 -0.248 RESID 10 (G): CA 44.561 44.561 44.992 -0.431 RESID 10 (G): H 9.113 9.113 8.418 0.695 RESID 11 (T): N 117.514 117.514 118.892 -1.378 RESID 11 (T): HA 5.156 5.156 4.197 0.959 RESID 11 (T): C 173.966 173.966 173.128 0.838 RESID 11 (T): CA 64.658 64.658 62.859 1.799 RESID 11 (T): CB 69.413 69.413 69.376 0.037 RESID 11 (T): H 7.572 7.572 7.799 -0.227 RESID 12 (D): N 127.321 127.321 125.785 1.536 RESID 12 (D): HA 5.136 5.136 4.871 0.265 RESID 12 (D): C 173.250 173.250 176.027 -2.777 RESID 12 (D): CA 54.939 54.939 54.153 0.786 RESID 12 (D): CB 41.760 41.760 41.286 0.474 RESID 12 (D): H 8.610 8.610 8.481 0.129 RESID 13 (V): N 115.580 115.580 120.146 -4.566 RESID 13 (V): HA 5.002 5.002 4.606 0.396 RESID 13 (V): C 174.516 174.516 173.953 0.563 RESID 13 (V): CA 58.807 58.807 59.249 -0.442 RESID 13 (V): CB 36.367 36.367 35.521 0.846 RESID 13 (V): H 8.766 8.766 8.244 0.522 RESID 14 (S): N 115.027 115.027 115.837 -0.810 RESID 14 (S): HA 5.343 5.343 4.758 0.585 RESID 14 (S): C 173.422 173.422 173.242 0.180 RESID 14 (S): CA 57.514 57.514 57.481 0.033 RESID 14 (S): CB 64.921 64.921 64.852 0.069 RESID 14 (S): H 8.811 8.811 8.322 0.489 RESID 15 (A): N 125.480 125.480 125.438 0.042 RESID 15 (A): HA 5.149 5.149 5.002 0.147 RESID 15 (A): C 175.845 175.845 176.200 -0.355 RESID 15 (A): CA 50.674 50.674 50.118 0.556 RESID 15 (A): CB 23.037 23.037 20.845 2.192 RESID 15 (A): H 9.245 9.245 8.925 0.320 RESID 16 (K): N 123.289 123.289 127.282 -3.993 RESID 16 (K): HA 4.058 4.058 4.787 -0.729 RESID 16 (K): C 175.747 175.747 175.667 0.080 RESID 16 (K): CA 56.763 56.763 55.507 1.256 RESID 16 (K): CB 32.022 32.022 32.328 -0.306 RESID 16 (K): H 8.784 8.784 7.999 0.785 RESID 17 (Y): N 127.536 127.536 121.794 5.742 RESID 17 (Y): HA 4.459 4.459 4.633 -0.174 RESID 17 (Y): C 175.738 175.738 174.898 0.840 RESID 17 (Y): CA 57.345 57.345 56.645 0.700 RESID 17 (Y): CB 40.396 40.396 41.100 -0.704 RESID 17 (Y): H 8.920 8.920 8.848 0.072 RESID 18 (R): N 125.391 125.391 126.041 -0.650 RESID 18 (R): HA 3.540 3.540 3.938 -0.398 RESID 18 (R): CA 56.973 56.973 56.298 0.675 RESID 18 (R): CB 27.470 27.470 28.646 -1.176 RESID 18 (R): H 8.862 8.862 9.183 -0.321 RESID 19 (G): N 103.803 103.803 103.266 0.537 RESID 19 (G): C 173.241 173.241 173.139 0.102 RESID 19 (G): CA 45.555 45.555 44.799 0.756 RESID 19 (G): H 8.421 8.421 8.294 0.127 RESID 20 (A): N 123.345 123.345 121.055 2.290 RESID 20 (A): HA 4.679 4.679 4.639 0.040 RESID 20 (A): C 175.925 175.925 174.766 1.159 RESID 20 (A): CA 50.596 50.596 50.645 -0.049 RESID 20 (A): CB 21.842 21.842 21.267 0.575 RESID 20 (A): H 7.628 7.628 6.983 0.645 RESID 21 (F): N 120.481 120.481 120.282 0.199 RESID 21 (F): HA 4.683 4.683 5.028 -0.345 RESID 21 (F): C 176.534 176.534 175.840 0.694 RESID 21 (F): CA 59.640 59.640 57.217 2.423 RESID 21 (F): CB 39.526 39.526 39.991 -0.465 RESID 21 (F): H 8.825 8.825 8.547 0.278 RESID 22 (C): N 123.407 123.407 124.122 -0.715 RESID 22 (C): HA 4.933 4.933 4.830 0.103 RESID 22 (C): C 173.442 173.442 173.840 -0.398 RESID 22 (C): CA 57.948 57.948 57.304 0.644 RESID 22 (C): CB 31.796 31.796 31.422 0.374 RESID 22 (C): H 9.190 9.190 8.977 0.213 RESID 23 (E): N 122.584 122.584 127.169 -4.585 RESID 23 (E): HA 4.669 4.669 4.015 0.654 RESID 23 (E): C 175.777 175.777 174.529 1.248 RESID 23 (E): CA 57.336 57.336 57.688 -0.352 RESID 23 (E): CB 30.404 30.404 29.890 0.514 RESID 23 (E): H 8.859 8.859 8.809 0.050 RESID 24 (A): N 124.260 124.260 123.671 0.589 RESID 24 (A): HA 4.774 4.774 5.289 -0.515 RESID 24 (A): C 175.597 175.597 175.114 0.483 RESID 24 (A): CA 50.732 50.732 50.749 -0.017 RESID 24 (A): CB 23.122 23.122 23.529 -0.406 RESID 24 (A): H 9.028 9.028 8.881 0.147 RESID 25 (K): N 117.881 117.881 121.204 -3.323 RESID 25 (K): HA 5.198 5.198 4.771 0.427 RESID 25 (K): C 177.312 177.312 176.092 1.220 RESID 25 (K): CA 54.473 54.473 53.500 0.973 RESID 25 (K): CB 36.623 36.623 35.582 1.041 RESID 25 (K): H 7.775 7.775 8.036 -0.261 RESID 26 (I): N 121.381 121.381 128.894 -7.513 RESID 26 (I): HA 3.931 3.931 3.971 -0.040 RESID 26 (I): C 175.564 175.564 176.366 -0.802 RESID 26 (I): CA 63.218 63.218 63.051 0.167 RESID 26 (I): CB 37.161 37.161 36.649 0.512 RESID 26 (I): H 8.263 8.263 8.229 0.034 RESID 27 (K): N 133.622 133.622 127.606 6.016 RESID 27 (K): HA 4.507 4.507 4.414 0.093 RESID 27 (K): C 175.345 175.345 177.035 -1.690 RESID 27 (K): CA 57.910 57.910 57.154 0.756 RESID 27 (K): CB 35.390 35.390 33.567 1.823 RESID 27 (K): H 9.789 9.789 9.029 0.760 RESID 28 (T): N 111.411 111.411 115.420 -4.009 RESID 28 (T): HA 4.619 4.619 4.565 0.054 RESID 28 (T): C 172.160 172.160 172.674 -0.514 RESID 28 (T): CA 61.408 61.408 61.175 0.233 RESID 28 (T): CB 72.257 72.257 71.874 0.383 RESID 28 (T): H 7.752 7.752 7.938 -0.186 RESID 29 (V): N 124.542 124.542 121.924 2.618 RESID 29 (V): HA 4.519 4.519 4.403 0.116 RESID 29 (V): C 175.001 175.001 174.649 0.352 RESID 29 (V): CA 61.426 61.426 60.945 0.481 RESID 29 (V): CB 35.360 35.360 35.238 0.122 RESID 29 (V): H 8.951 8.951 8.504 0.447 RESID 30 (K): N 130.131 130.131 127.401 2.730 RESID 30 (K): HA 4.634 4.634 4.732 -0.098 RESID 30 (K): C 175.253 175.253 175.068 0.185 RESID 30 (K): CA 54.549 54.549 54.480 0.069 RESID 30 (K): CB 32.410 32.410 35.037 -2.627 RESID 30 (K): H 8.570 8.570 8.817 -0.247 RESID 31 (R): N 127.465 127.465 124.836 2.629 RESID 31 (R): HA 4.017 4.017 4.607 -0.590 RESID 31 (R): C 176.421 176.421 175.254 1.167 RESID 31 (R): CA 56.724 56.724 55.363 1.361 RESID 31 (R): CB 31.226 31.226 30.401 0.825 RESID 31 (R): H 8.595 8.595 8.840 -0.245 RESID 32 (L): N 131.059 131.059 122.201 8.858 RESID 32 (L): HA 4.359 4.359 3.999 0.360 RESID 32 (L): C 173.077 173.077 177.112 -4.035 RESID 32 (L): CA 56.637 56.637 56.445 0.192 RESID 32 (L): CB 43.333 43.333 40.693 2.640 RESID 32 (L): H 8.616 8.616 8.540 0.076 RESID 33 (V): N 127.121 127.121 117.317 9.804 RESID 33 (V): HA 4.791 4.791 4.592 0.199 RESID 33 (V): C 175.123 175.123 176.243 -1.120 RESID 33 (V): CA 60.656 60.656 60.850 -0.194 RESID 33 (V): CB 34.205 34.205 31.109 3.096 RESID 33 (V): H 9.038 9.038 8.253 0.785 RESID 34 (K): N 125.690 125.690 128.760 -3.070 RESID 34 (K): HA 4.660 4.660 4.656 0.004 RESID 34 (K): C 175.669 175.669 175.858 -0.189 RESID 34 (K): CA 55.187 55.187 55.794 -0.606 RESID 34 (K): CB 33.157 33.157 32.024 1.133 RESID 34 (K): H 8.960 8.960 8.373 0.587 RESID 35 (V): N 127.084 127.084 126.318 0.766 RESID 35 (V): HA 4.491 4.491 4.391 0.100 RESID 35 (V): C 174.080 174.080 175.513 -1.433 RESID 35 (V): CA 61.135 61.135 61.746 -0.611 RESID 35 (V): CB 33.020 33.020 32.018 1.002 RESID 35 (V): H 9.319 9.319 9.133 0.186 RESID 36 (K): N 129.421 129.421 129.654 -0.233 RESID 36 (K): HA 5.168 5.168 4.609 0.559 RESID 36 (K): C 176.206 176.206 175.660 0.546 RESID 36 (K): CA 55.380 55.380 55.881 -0.501 RESID 36 (K): CB 34.432 34.432 32.624 1.808 RESID 36 (K): H 8.975 8.975 9.171 -0.196 RESID 37 (V): N 120.090 120.090 121.375 -1.285 RESID 37 (V): HA 5.317 5.317 5.346 -0.029 RESID 37 (V): C 173.716 173.716 174.067 -0.351 RESID 37 (V): CA 58.133 58.133 58.968 -0.835 RESID 37 (V): CB 35.047 35.047 35.102 -0.055 RESID 37 (V): H 9.242 9.242 9.120 0.122 RESID 38 (L): N 123.377 123.377 122.298 1.079 RESID 38 (L): HA 4.953 4.953 5.145 -0.192 RESID 38 (L): C 177.236 177.236 175.691 1.545 RESID 38 (L): CA 53.150 53.150 53.285 -0.135 RESID 38 (L): CB 43.907 43.907 45.322 -1.415 RESID 38 (L): H 8.949 8.949 8.767 0.182 RESID 39 (L): N 127.652 127.652 127.714 -0.062 RESID 39 (L): HA 4.376 4.376 4.190 0.186 RESID 39 (L): C 177.898 177.898 177.048 0.850 RESID 39 (L): CA 55.332 55.332 55.752 -0.420 RESID 39 (L): CB 40.695 40.695 41.788 -1.093 RESID 39 (L): H 9.341 9.341 8.552 0.789 RESID 40 (K): N 124.530 124.530 123.566 0.964 RESID 40 (K): HA 4.022 4.022 4.100 -0.078 RESID 40 (K): C 179.076 179.076 177.918 1.158 RESID 40 (K): CA 58.786 58.786 58.363 0.423 RESID 40 (K): CB 32.793 32.793 32.254 0.539 RESID 40 (K): H 8.173 8.173 8.861 -0.688 RESID 41 (Q): N 116.335 116.335 118.759 -2.424 RESID 41 (Q): HA 4.078 4.078 4.210 -0.132 RESID 41 (Q): C 177.007 177.007 177.102 -0.095 RESID 41 (Q): CA 58.678 58.678 58.102 0.576 RESID 41 (Q): CB 28.351 28.351 28.901 -0.549 RESID 41 (Q): H 9.138 9.138 8.275 0.863 RESID 42 (D): N 113.539 113.539 116.529 -2.990 RESID 42 (D): HA 4.683 4.683 4.770 -0.087 RESID 42 (D): C 175.950 175.950 175.257 0.693 RESID 42 (D): CA 53.303 53.303 53.768 -0.465 RESID 42 (D): CB 41.909 41.909 41.406 0.503 RESID 42 (D): H 7.208 7.208 8.197 -0.989 RESID 43 (N): N 115.502 115.502 115.505 -0.003 RESID 43 (N): HA 4.483 4.483 4.407 0.076 RESID 43 (N): C 174.656 174.656 174.497 0.159 RESID 43 (N): CA 54.722 54.722 54.295 0.427 RESID 43 (N): CB 38.143 38.143 36.442 1.701 RESID 43 (N): H 8.179 8.179 8.257 -0.078 RESID 44 (T): N 109.395 109.395 108.541 0.854 RESID 44 (T): HA 4.530 4.530 4.466 0.064 RESID 44 (T): C 173.736 173.736 173.834 -0.098 RESID 44 (T): CA 61.091 61.091 60.817 0.274 RESID 44 (T): CB 71.334 71.334 70.624 0.710 RESID 44 (T): H 7.697 7.697 7.470 0.227 RESID 45 (T): N 114.476 114.476 114.064 0.412 RESID 45 (T): HA 5.573 5.573 4.950 0.623 RESID 45 (T): C 175.019 175.019 173.329 1.690 RESID 45 (T): CA 60.827 60.827 60.958 -0.131 RESID 45 (T): CB 71.075 71.075 71.582 -0.507 RESID 45 (T): H 8.395 8.395 8.153 0.242 RESID 46 (Q): N 122.621 122.621 122.278 0.343 RESID 46 (Q): HA 4.631 4.631 4.536 0.095 RESID 46 (Q): C 172.975 172.975 173.811 -0.836 RESID 46 (Q): CA 54.370 54.370 56.266 -1.896 RESID 46 (Q): CB 32.553 32.553 32.620 -0.067 RESID 46 (Q): H 8.816 8.816 9.046 -0.230 RESID 47 (L): N 125.035 125.035 127.866 -2.831 RESID 47 (L): HA 5.190 5.190 4.975 0.215 RESID 47 (L): C 176.525 176.525 175.365 1.160 RESID 47 (L): CA 53.818 53.818 53.723 0.095 RESID 47 (L): CB 43.173 43.173 42.987 0.186 RESID 47 (L): H 8.578 8.578 8.567 0.011 RESID 48 (V): N 120.214 120.214 119.670 0.544 RESID 48 (V): HA 4.839 4.839 4.625 0.214 RESID 48 (V): C 174.721 174.721 174.077 0.644 RESID 48 (V): CA 58.835 58.835 59.450 -0.615 RESID 48 (V): CB 35.456 35.456 35.525 -0.069 RESID 48 (V): H 9.217 9.217 8.203 1.014 RESID 49 (Q): N 118.650 118.650 117.843 0.807 RESID 49 (Q): HA 5.185 5.185 4.301 0.884 RESID 49 (Q): C 177.905 177.905 176.382 1.523 RESID 49 (Q): CA 54.900 54.900 56.337 -1.437 RESID 49 (Q): CB 30.656 30.656 29.500 1.156 RESID 49 (Q): H 8.352 8.352 8.520 -0.168 RESID 50 (D): N 119.627 119.627 118.988 0.639 RESID 50 (D): HA 3.992 3.992 4.401 -0.409 RESID 50 (D): C 176.538 176.538 176.316 0.222 RESID 50 (D): CA 57.977 57.977 55.654 2.323 RESID 50 (D): CB 40.901 40.901 40.739 0.162 RESID 50 (D): H 8.740 8.740 8.236 0.504 RESID 51 (D): N 116.688 116.688 117.146 -0.458 RESID 51 (D): HA 4.560 4.560 4.525 0.035 RESID 51 (D): C 177.172 177.172 177.503 -0.331 RESID 51 (D): CA 55.237 55.237 56.176 -0.939 RESID 51 (D): CB 39.358 39.358 40.818 -1.460 RESID 51 (D): H 8.275 8.275 8.563 -0.288 RESID 52 (Q): N 117.840 117.840 117.342 0.498 RESID 52 (Q): HA 4.450 4.450 4.302 0.148 RESID 52 (Q): C 174.622 174.622 176.650 -2.028 RESID 52 (Q): CA 55.221 55.221 56.647 -1.426 RESID 52 (Q): CB 29.899 29.899 29.197 0.702 RESID 52 (Q): H 8.115 8.115 8.053 0.062 RESID 53 (V): N 118.882 118.882 119.434 -0.552 RESID 53 (V): HA 4.597 4.597 4.663 -0.066 RESID 53 (V): C 174.935 174.935 175.202 -0.267 RESID 53 (V): CA 61.655 61.655 61.186 0.469 RESID 53 (V): CB 33.940 33.940 33.678 0.262 RESID 53 (V): H 7.610 7.610 7.341 0.269 RESID 54 (K): N 128.246 128.246 125.458 2.788 RESID 54 (K): HA 4.731 4.731 4.672 0.059 RESID 54 (K): C 175.345 175.345 175.861 -0.516 RESID 54 (K): CA 55.359 55.359 53.784 1.575 RESID 54 (K): CB 33.828 33.828 32.538 1.290 RESID 54 (K): H 9.315 9.315 9.094 0.221 RESID 55 (G): N 116.407 116.407 112.629 3.778 RESID 55 (G): C 178.270 178.270 171.683 6.587 RESID 55 (G): CA 43.534 43.534 44.299 -0.765 RESID 55 (G): H 8.407 8.407 8.042 0.365 RESID 56 (P): HA 4.273 4.273 4.396 -0.123 RESID 56 (P): C 175.591 175.591 176.710 -1.119 RESID 56 (P): CA 62.441 62.441 62.979 -0.538 RESID 56 (P): CB 32.222 32.222 32.435 -0.213 RESID 57 (L): N 119.970 119.970 121.769 -1.799 RESID 57 (L): HA 4.270 4.270 4.494 -0.224 RESID 57 (L): C 175.091 175.091 175.696 -0.605 RESID 57 (L): CA 52.372 52.372 54.081 -1.709 RESID 57 (L): CB 39.873 39.873 40.882 -1.008 RESID 57 (L): H 8.168 8.168 8.299 -0.131 RESID 58 (R): N 123.115 123.115 122.142 0.973 RESID 58 (R): HA 4.490 4.490 4.540 -0.050 RESID 58 (R): C 174.954 174.954 174.725 0.229 RESID 58 (R): CA 54.351 54.351 54.282 0.069 RESID 58 (R): CB 33.535 33.535 33.773 -0.238 RESID 58 (R): H 7.273 7.273 7.784 -0.511 RESID 59 (V): N 125.715 125.715 123.394 2.321 RESID 59 (V): HA 3.262 3.262 3.732 -0.470 RESID 59 (V): C 177.394 177.394 177.137 0.257 RESID 59 (V): CA 66.212 66.212 64.399 1.813 RESID 59 (V): CB 30.977 30.977 31.491 -0.515 RESID 59 (V): H 9.002 9.002 8.597 0.405 RESID 60 (G): N 116.635 116.635 115.831 0.804 RESID 60 (G): C 173.529 173.529 173.761 -0.232 RESID 60 (G): CA 44.744 44.744 44.735 0.009 RESID 60 (G): H 9.127 9.127 8.627 0.500 RESID 61 (A): N 122.930 122.930 122.986 -0.056 RESID 61 (A): HA 4.298 4.298 4.670 -0.372 RESID 61 (A): C 176.220 176.220 176.336 -0.116 RESID 61 (A): CA 52.556 52.556 50.527 2.029 RESID 61 (A): CB 20.509 20.509 20.613 -0.104 RESID 61 (A): H 7.979 7.979 8.440 -0.461 RESID 62 (I): N 120.945 120.945 120.820 0.125 RESID 62 (I): HA 4.779 4.779 4.302 0.477 RESID 62 (I): C 176.655 176.655 176.111 0.544 RESID 62 (I): CA 60.922 60.922 60.495 0.427 RESID 62 (I): CB 37.380 37.380 36.102 1.278 RESID 62 (I): H 8.031 8.031 8.298 -0.267 RESID 63 (V): N 121.115 121.115 121.681 -0.566 RESID 63 (V): HA 4.956 4.956 4.991 -0.035 RESID 63 (V): C 174.534 174.534 174.262 0.272 RESID 63 (V): CA 58.974 58.974 58.889 0.085 RESID 63 (V): CB 35.771 35.771 35.658 0.113 RESID 63 (V): H 9.167 9.167 9.033 0.134 RESID 64 (E): N 117.558 117.558 119.869 -2.311 RESID 64 (E): HA 5.289 5.289 5.255 0.034 RESID 64 (E): C 176.187 176.187 175.006 1.181 RESID 64 (E): CA 54.543 54.543 55.108 -0.566 RESID 64 (E): CB 33.620 33.620 32.867 0.753 RESID 64 (E): H 8.377 8.377 8.523 -0.146 RESID 65 (T): N 115.975 115.975 119.804 -3.829 RESID 65 (T): HA 5.450 5.450 4.767 0.683 RESID 65 (T): C 173.105 173.105 174.347 -1.242 RESID 65 (T): CA 59.430 59.430 59.864 -0.434 RESID 65 (T): CB 71.112 71.112 70.811 0.300 RESID 65 (T): H 9.359 9.359 8.886 0.473 RESID 66 (R): N 127.021 127.021 128.192 -1.171 RESID 66 (R): HA 4.152 4.152 3.971 0.181 RESID 66 (R): C 177.079 177.079 176.431 0.648 RESID 66 (R): CA 56.124 56.124 56.826 -0.702 RESID 66 (R): CB 30.922 30.922 30.329 0.593 RESID 66 (R): H 8.548 8.548 8.405 0.143 RESID 67 (T): N 117.840 117.840 118.930 -1.090 RESID 67 (T): HA 4.632 4.632 4.435 0.197 RESID 67 (T): C 177.214 177.214 176.321 0.893 RESID 67 (T): CA 60.808 60.808 61.210 -0.402 RESID 67 (T): CB 70.595 70.595 70.403 0.192 RESID 67 (T): H 8.534 8.534 8.509 0.025 RESID 68 (S): HA 3.956 3.956 4.254 -0.298 RESID 68 (S): C 175.134 175.134 175.304 -0.170 RESID 68 (S): CA 61.543 61.543 60.743 0.800 RESID 68 (S): CB 62.934 62.934 62.736 0.197 RESID 69 (D): N 118.728 118.728 120.896 -2.168 RESID 69 (D): HA 4.650 4.650 4.547 0.103 RESID 69 (D): C 177.078 177.078 177.167 -0.089 RESID 69 (D): CA 53.419 53.419 54.918 -1.499 RESID 69 (D): CB 40.220 40.220 41.281 -1.061 RESID 69 (D): H 7.901 7.901 7.817 0.084 RESID 70 (G): N 108.573 108.573 106.665 1.908 RESID 70 (G): C 174.047 174.047 173.545 0.502 RESID 70 (G): CA 45.067 45.067 44.873 0.194 RESID 70 (G): H 8.142 8.142 7.801 0.341 RESID 71 (S): N 117.024 117.024 115.769 1.255 RESID 71 (S): HA 4.469 4.469 4.533 -0.064 RESID 71 (S): C 173.326 173.326 173.181 0.145 RESID 71 (S): CA 57.966 57.966 57.960 0.006 RESID 71 (S): CB 64.150 64.150 64.059 0.091 RESID 71 (S): H 7.995 7.995 7.598 0.397 RESID 72 (F): N 120.403 120.403 118.023 2.380 RESID 72 (F): HA 5.276 5.276 4.937 0.339 RESID 72 (F): C 176.392 176.392 175.725 0.667 RESID 72 (F): CA 57.829 57.829 57.773 0.056 RESID 72 (F): CB 41.489 41.489 42.171 -0.682 RESID 72 (F): H 8.827 8.827 8.353 0.474 RESID 73 (Q): N 119.800 119.800 121.153 -1.353 RESID 73 (Q): HA 4.887 4.887 4.711 0.176 RESID 73 (Q): C 174.916 174.916 174.076 0.840 RESID 73 (Q): CA 53.657 53.657 54.852 -1.195 RESID 73 (Q): CB 32.657 32.657 33.785 -1.127 RESID 73 (Q): H 9.081 9.081 9.123 -0.042 RESID 74 (E): N 122.621 122.621 123.290 -0.669 RESID 74 (E): HA 4.773 4.773 4.638 0.135 RESID 74 (E): C 176.401 176.401 175.234 1.167 RESID 74 (E): CA 57.412 57.412 56.870 0.542 RESID 74 (E): CB 31.253 31.253 30.939 0.314 RESID 74 (E): H 8.825 8.825 8.566 0.259 RESID 75 (A): N 127.763 127.763 127.783 -0.020 RESID 75 (A): HA 5.175 5.175 4.778 0.397 RESID 75 (A): C 174.160 174.160 175.069 -0.909 RESID 75 (A): CA 50.978 50.978 50.338 0.640 RESID 75 (A): CB 24.503 24.503 22.918 1.585 RESID 75 (A): H 9.324 9.324 9.142 0.182 RESID 76 (I): N 118.335 118.335 117.822 0.513 RESID 76 (I): HA 5.222 5.222 5.288 -0.066 RESID 76 (I): C 177.150 177.150 176.136 1.014 RESID 76 (I): CA 59.117 59.117 57.487 1.630 RESID 76 (I): CB 41.890 41.890 39.793 2.097 RESID 76 (I): H 8.649 8.649 7.972 0.677 RESID 77 (I): N 124.619 124.619 123.889 0.730 RESID 77 (I): HA 4.098 4.098 4.232 -0.134 RESID 77 (I): C 176.739 176.739 176.709 0.030 RESID 77 (I): CA 63.987 63.987 61.898 2.089 RESID 77 (I): CB 37.024 37.024 38.267 -1.243 RESID 77 (I): H 8.349 8.349 8.490 -0.141 RESID 78 (S): N 126.780 126.780 123.065 3.715 RESID 78 (S): HA 4.699 4.699 4.673 0.026 RESID 78 (S): C 174.118 174.118 174.326 -0.208 RESID 78 (S): CA 58.907 58.907 58.942 -0.035 RESID 78 (S): CB 64.727 64.727 65.316 -0.589 RESID 78 (S): H 9.710 9.710 9.437 0.273 RESID 79 (K): N 121.177 121.177 120.426 0.751 RESID 79 (K): HA 4.382 4.382 4.500 -0.118 RESID 79 (K): C 173.010 173.010 173.824 -0.814 RESID 79 (K): CA 56.673 56.673 56.628 0.045 RESID 79 (K): CB 36.865 36.865 36.410 0.456 RESID 79 (K): H 7.868 7.868 7.844 0.024 RESID 80 (L): N 125.102 125.102 121.632 3.470 RESID 80 (L): HA 5.026 5.026 5.072 -0.046 RESID 80 (L): C 175.819 175.819 176.276 -0.457 RESID 80 (L): CA 54.106 54.106 54.433 -0.327 RESID 80 (L): CB 45.553 45.553 44.823 0.730 RESID 80 (L): H 8.692 8.692 8.449 0.243 RESID 81 (T): N 118.106 118.106 116.343 1.763 RESID 81 (T): HA 4.546 4.546 4.656 -0.110 RESID 81 (T): C 173.018 173.018 173.793 -0.775 RESID 81 (T): CA 61.754 61.754 60.351 1.403 RESID 81 (T): CB 71.851 71.851 71.060 0.791 RESID 81 (T): H 8.750 8.750 8.897 -0.147 RESID 82 (D): N 126.599 126.599 123.271 3.328 RESID 82 (D): HA 4.840 4.840 4.842 -0.002 RESID 82 (D): CA 54.829 54.829 54.128 0.701 RESID 82 (D): CB 39.634 39.634 43.333 -3.699 RESID 82 (D): H 9.339 9.339 8.554 0.785 RESID 83 (A): N 136.152 136.152 125.089 11.063 RESID 83 (A): HA 4.680 4.680 4.582 0.098 RESID 83 (A): C 176.560 176.560 176.354 0.206 RESID 83 (A): CA 50.776 50.776 52.366 -1.590 RESID 83 (A): CB 18.906 18.906 20.047 -1.141 RESID 83 (A): H 9.113 9.113 8.071 1.042 RESID 84 (S): N 116.369 116.369 113.417 2.952 RESID 84 (S): HA 4.475 4.475 4.217 0.258 RESID 84 (S): C 173.808 173.808 172.885 0.923 RESID 84 (S): CA 59.766 59.766 59.842 -0.076 RESID 84 (S): CB 63.351 63.351 62.254 1.097 RESID 84 (S): H 8.317 8.317 8.641 -0.324 RESID 85 (W): N 119.723 119.723 118.398 1.325 RESID 85 (W): HA 4.799 4.799 4.789 0.010 RESID 85 (W): C 175.608 175.608 174.144 1.464 RESID 85 (W): CA 56.558 56.558 57.527 -0.969 RESID 85 (W): CB 31.865 31.865 32.912 -1.047 RESID 85 (W): H 8.077 8.077 7.462 0.615 RESID 86 (Y): N 124.309 124.309 118.831 5.478 RESID 86 (Y): HA 4.992 4.992 5.259 -0.267 RESID 86 (Y): CA 57.639 57.639 54.417 3.222 RESID 86 (Y): CB 40.742 40.742 40.158 0.584 RESID 86 (Y): H 9.610 9.610 8.678 0.932 RESID 87 (T): N 122.657 122.657 118.720 3.937 RESID 87 (T): HA 5.310 5.310 5.189 0.121 RESID 87 (T): C 174.290 174.290 174.281 0.009 RESID 87 (T): CA 62.660 62.660 61.756 0.904 RESID 87 (T): CB 68.822 68.822 70.613 -1.791 RESID 87 (T): H 9.325 9.325 8.902 0.423 RESID 88 (V): N 123.613 123.613 121.505 2.108 RESID 88 (V): HA 5.083 5.083 4.903 0.180 RESID 88 (V): C 172.726 172.726 174.202 -1.476 RESID 88 (V): CA 58.071 58.071 59.318 -1.247 RESID 88 (V): CB 33.404 33.404 34.012 -0.608 RESID 88 (V): H 9.442 9.442 8.999 0.443 RESID 89 (V): N 119.286 119.286 117.739 1.547 RESID 89 (V): HA 4.918 4.918 4.959 -0.041 RESID 89 (V): C 176.176 176.176 174.490 1.686 RESID 89 (V): CA 59.360 59.360 59.978 -0.618 RESID 89 (V): CB 34.782 34.782 35.829 -1.047 RESID 89 (V): H 8.435 8.435 8.010 0.425 RESID 90 (F): N 127.934 127.934 124.631 3.303 RESID 90 (F): HA 4.747 4.747 5.026 -0.279 RESID 90 (F): C 177.731 177.731 177.388 0.343 RESID 90 (F): CA 58.065 58.065 56.304 1.761 RESID 90 (F): CB 40.317 40.317 40.699 -0.382 RESID 90 (F): H 8.735 8.735 9.033 -0.298 RESID 91 (D): N 121.603 121.603 122.245 -0.642 RESID 91 (D): HA 4.357 4.357 4.369 -0.012 RESID 91 (D): CA 57.471 57.471 57.236 0.235 RESID 91 (D): CB 40.659 40.659 40.600 0.059 RESID 91 (D): H 9.276 9.276 9.122 0.154 RESID 92 (D): N 116.273 116.273 117.190 -0.917 RESID 92 (D): HA 4.574 4.574 4.675 -0.101 RESID 92 (D): C 177.618 177.618 177.015 0.603 RESID 92 (D): CA 53.476 53.476 53.953 -0.477 RESID 92 (D): CB 40.128 40.128 40.884 -0.756 RESID 92 (D): H 8.018 8.018 7.871 0.147 RESID 93 (G): N 109.042 109.042 106.543 2.499 RESID 93 (G): C 174.406 174.406 174.083 0.323 RESID 93 (G): CA 45.053 45.053 45.347 -0.294 RESID 93 (G): H 8.347 8.347 8.287 0.060 RESID 94 (D): N 123.182 123.182 119.829 3.353 RESID 94 (D): HA 4.702 4.702 4.779 -0.077 RESID 94 (D): C 174.620 174.620 174.778 -0.158 RESID 94 (D): CA 54.745 54.745 52.890 1.855 RESID 94 (D): CB 41.303 41.303 42.072 -0.768 RESID 94 (D): H 8.274 8.274 7.930 0.344 RESID 95 (E): N 118.149 118.149 117.887 0.262 RESID 95 (E): HA 5.786 5.786 5.046 0.740 RESID 95 (E): C 177.640 177.640 174.907 2.733 RESID 95 (E): CA 54.231 54.231 55.252 -1.021 RESID 95 (E): CB 33.865 33.865 32.846 1.019 RESID 95 (E): H 8.387 8.387 8.291 0.096 RESID 96 (R): N 119.834 119.834 124.385 -4.551 RESID 96 (R): HA 4.865 4.865 4.611 0.254 RESID 96 (R): C 174.721 174.721 174.869 -0.148 RESID 96 (R): CA 54.026 54.026 54.640 -0.614 RESID 96 (R): CB 35.178 35.178 34.143 1.035 RESID 96 (R): H 8.519 8.519 8.414 0.105 RESID 97 (T): N 120.385 120.385 118.811 1.574 RESID 97 (T): HA 5.441 5.441 5.008 0.433 RESID 97 (T): C 174.023 174.023 174.389 -0.366 RESID 97 (T): CA 62.804 62.804 61.160 1.644 RESID 97 (T): CB 69.487 69.487 69.666 -0.179 RESID 97 (T): H 9.008 9.008 8.491 0.517 RESID 98 (L): N 128.226 128.226 120.333 7.893 RESID 98 (L): HA 5.190 5.190 4.703 0.487 RESID 98 (L): C 175.844 175.844 174.446 1.398 RESID 98 (L): CA 53.907 53.907 53.746 0.161 RESID 98 (L): CB 47.907 47.907 44.406 3.502 RESID 98 (L): H 9.703 9.703 8.750 0.953 RESID 99 (R): N 118.418 118.418 118.950 -0.532 RESID 99 (R): HA 4.618 4.618 4.513 0.105 RESID 99 (R): C 178.108 178.108 177.127 0.981 RESID 99 (R): CA 53.416 53.416 54.774 -1.358 RESID 99 (R): CB 31.262 31.262 31.661 -0.399 RESID 99 (R): H 8.681 8.681 7.725 0.956 RESID 100 (R): N 120.566 120.566 120.609 -0.043 RESID 100 (R): HA 3.835 3.835 4.068 -0.233 RESID 100 (R): C 177.729 177.729 178.852 -1.123 RESID 100 (R): CA 57.899 57.899 59.274 -1.375 RESID 100 (R): CB 30.214 30.214 29.142 1.071 RESID 100 (R): H 9.952 9.952 8.416 1.536 RESID 101 (T): N 102.896 102.896 109.187 -6.291 RESID 101 (T): HA 4.283 4.283 4.130 0.153 RESID 101 (T): C 176.169 176.169 175.358 0.811 RESID 101 (T): CA 62.961 62.961 65.063 -2.102 RESID 101 (T): CB 68.563 68.563 68.768 -0.205 RESID 101 (T): H 7.420 7.420 8.017 -0.597 RESID 102 (S): N 116.855 116.855 116.047 0.808 RESID 102 (S): HA 4.762 4.762 5.006 -0.244 RESID 102 (S): C 171.856 171.856 173.489 -1.633 RESID 102 (S): CA 59.275 59.275 57.870 1.405 RESID 102 (S): CB 64.945 64.945 63.543 1.402 RESID 102 (S): H 7.882 7.882 8.373 -0.491 RESID 103 (L): N 119.286 119.286 119.711 -0.425 RESID 103 (L): HA 5.201 5.201 5.364 -0.163 RESID 103 (L): C 175.980 175.980 176.843 -0.863 RESID 103 (L): CA 53.449 53.449 52.633 0.817 RESID 103 (L): CB 44.727 44.727 46.554 -1.827 RESID 103 (L): H 7.947 7.947 7.551 0.396 RESID 104 (C): N 118.960 118.960 118.650 0.310 RESID 104 (C): HA 4.819 4.819 4.475 0.344 RESID 104 (C): C 174.284 174.284 173.728 0.556 RESID 104 (C): CA 57.106 57.106 59.685 -2.579 RESID 104 (C): CB 29.803 29.803 26.600 3.203 RESID 104 (C): H 8.863 8.863 8.864 -0.001 RESID 105 (L): N 125.715 125.715 121.243 4.472 RESID 105 (L): HA 4.404 4.404 4.501 -0.097 RESID 105 (L): CA 55.000 55.000 53.733 1.267 RESID 105 (L): CB 41.900 41.900 44.369 -2.469 RESID 105 (L): H 8.968 8.968 7.780 1.188 RESID 106 (K): HA 4.301 4.301 3.973 0.328 RESID 106 (K): C 177.339 177.339 175.905 1.434 RESID 106 (K): CA 57.712 57.712 57.151 0.561 RESID 106 (K): CB 32.441 32.441 31.105 1.336 RESID 107 (G): N 111.957 111.957 105.694 6.263 RESID 107 (G): C 174.140 174.140 173.965 0.175 RESID 107 (G): CA 45.157 45.157 44.719 0.438 RESID 107 (G): H 8.643 8.643 8.228 0.415 RESID 108 (E): N 120.090 120.090 120.361 -0.271 RESID 108 (E): HA 4.318 4.318 4.112 0.206 RESID 108 (E): C 176.354 176.354 175.278 1.076 RESID 108 (E): CA 56.101 56.101 57.331 -1.230 RESID 108 (E): CB 30.579 30.579 28.748 1.831 RESID 108 (E): H 8.158 8.158 8.520 -0.362 RESID 109 (R): N 122.003 122.003 118.247 3.756 RESID 109 (R): C 175.731 175.731 175.658 0.073 RESID 109 (R): CA 55.916 55.916 55.553 0.363 RESID 109 (R): CB 30.635 30.635 31.069 -0.434 RESID 109 (R): H 8.510 8.510 7.839 0.671 RESID 111 (F): HA 4.571 4.571 4.343 0.228 RESID 111 (F): C 175.276 175.276 175.250 0.026 RESID 111 (F): CA 57.593 57.593 58.498 -0.905 RESID 111 (F): CB 39.744 39.744 39.739 0.005 RESID 112 (A): N 125.996 125.996 125.195 0.801 RESID 112 (A): HA 4.303 4.303 3.807 0.496 RESID 112 (A): C 177.575 177.575 176.027 1.548 RESID 112 (A): CA 52.392 52.392 52.222 0.170 RESID 112 (A): CB 19.520 19.520 18.970 0.550 RESID 112 (A): H 8.391 8.391 7.108 1.283 RESID 113 (E): N 120.399 120.399 124.271 -3.872 RESID 113 (E): HA 4.266 4.266 4.381 -0.115 RESID 113 (E): C 176.686 176.686 175.954 0.732 RESID 113 (E): CA 56.857 56.857 56.509 0.348 RESID 113 (E): CB 30.130 30.130 29.883 0.247 RESID 113 (E): H 8.468 8.468 8.529 -0.061 RESID 114 (S): HA 4.353 4.353 4.149 0.204 RESID 114 (S): C 174.525 174.525 174.668 -0.143 RESID 114 (S): CA 58.492 58.492 59.659 -1.167 RESID 114 (S): CB 63.942 63.942 64.063 -0.121 RESID 115 (E): N 122.896 122.896 118.551 4.345 RESID 115 (E): HA 4.373 4.373 4.144 0.229 RESID 115 (E): C 176.533 176.533 176.852 -0.319 RESID 115 (E): CA 56.720 56.720 58.086 -1.366 RESID 115 (E): CB 30.489 30.489 29.806 0.683 RESID 115 (E): H 8.501 8.501 8.501 -0.000 RESID 116 (T): N 115.874 115.874 113.626 2.248 RESID 116 (T): HA 4.345 4.345 4.121 0.224 RESID 116 (T): C 174.303 174.303 173.609 0.694 RESID 116 (T): CA 61.908 61.908 62.487 -0.579 RESID 116 (T): CB 69.782 69.782 69.744 0.038 RESID 116 (T): H 8.304 8.304 7.791 0.513 RESID 117 (L): N 125.712 125.712 124.152 1.560 RESID 117 (L): HA 4.360 4.360 4.536 -0.176 RESID 117 (L): C 176.245 176.245 176.867 -0.622 RESID 117 (L): CA 54.957 54.957 55.759 -0.802 RESID 117 (L): CB 42.448 42.448 42.992 -0.544 RESID 117 (L): H 8.453 8.453 8.297 0.156 N HA C CA CB H RESID 3 (E): 1.308 -0.027 ----- 1.149 0.505 0.012 RESID 4 (P): ----- -0.119 ----- 0.502 1.569 ----- RESID 5 (A): ----- 0.421 -1.181 2.718 -0.046 ----- RESID 6 (Y): -11.610 -0.113 -0.772 -0.295 3.819 -1.341 RESID 7 (L): -0.666 0.285 -0.978 -0.242 -0.432 0.637 RESID 8 (T): -7.364 0.273 3.712 -0.891 1.601 -0.973 RESID 9 (V): 1.965 -0.884 -0.308 3.414 -0.209 0.631 RESID 10 (G): -1.116 ----- -0.248 -0.431 ----- 0.695 RESID 11 (T): -1.378 0.959 0.838 1.799 0.037 -0.227 RESID 12 (D): 1.536 0.265 -2.777 0.786 0.474 0.129 RESID 13 (V): -4.566 0.396 0.563 -0.442 0.846 0.522 RESID 14 (S): -0.810 0.585 0.180 0.033 0.069 0.489 RESID 15 (A): 0.042 0.147 -0.355 0.556 2.192 0.320 RESID 16 (K): -3.993 -0.729 0.080 1.256 -0.306 0.785 RESID 17 (Y): 5.742 -0.174 0.840 0.700 -0.704 0.072 RESID 18 (R): -0.650 -0.398 ----- 0.675 -1.176 -0.321 RESID 19 (G): 0.537 ----- 0.102 0.756 ----- 0.127 RESID 20 (A): 2.290 0.040 1.159 -0.049 0.575 0.645 RESID 21 (F): 0.199 -0.345 0.694 2.423 -0.465 0.278 RESID 22 (C): -0.715 0.103 -0.398 0.644 0.374 0.213 RESID 23 (E): -4.585 0.654 1.248 -0.352 0.514 0.050 RESID 24 (A): 0.589 -0.515 0.483 -0.017 -0.406 0.147 RESID 25 (K): -3.323 0.427 1.220 0.973 1.041 -0.261 RESID 26 (I): -7.513 -0.040 -0.802 0.167 0.512 0.034 RESID 27 (K): 6.016 0.093 -1.690 0.756 1.823 0.760 RESID 28 (T): -4.009 0.054 -0.514 0.233 0.383 -0.186 RESID 29 (V): 2.618 0.116 0.352 0.481 0.122 0.447 RESID 30 (K): 2.730 -0.098 0.185 0.069 -2.627 -0.247 RESID 31 (R): 2.629 -0.590 1.167 1.361 0.825 -0.245 RESID 32 (L): 8.858 0.360 -4.035 0.192 2.640 0.076 RESID 33 (V): 9.804 0.199 -1.120 -0.194 3.096 0.785 RESID 34 (K): -3.070 0.004 -0.189 -0.606 1.133 0.587 RESID 35 (V): 0.766 0.100 -1.433 -0.611 1.002 0.186 RESID 36 (K): -0.233 0.559 0.546 -0.501 1.808 -0.196 RESID 37 (V): -1.285 -0.029 -0.351 -0.835 -0.055 0.122 RESID 38 (L): 1.079 -0.192 1.545 -0.135 -1.415 0.182 RESID 39 (L): -0.062 0.186 0.850 -0.420 -1.093 0.789 RESID 40 (K): 0.964 -0.078 1.158 0.423 0.539 -0.688 RESID 41 (Q): -2.424 -0.132 -0.095 0.576 -0.549 0.863 RESID 42 (D): -2.990 -0.087 0.693 -0.465 0.503 -0.989 RESID 43 (N): -0.003 0.076 0.159 0.427 1.701 -0.078 RESID 44 (T): 0.854 0.064 -0.098 0.274 0.710 0.227 RESID 45 (T): 0.412 0.623 1.690 -0.131 -0.507 0.242 RESID 46 (Q): 0.343 0.095 -0.836 -1.896 -0.067 -0.230 RESID 47 (L): -2.831 0.215 1.160 0.095 0.186 0.011 RESID 48 (V): 0.544 0.214 0.644 -0.615 -0.069 1.014 RESID 49 (Q): 0.807 0.884 1.523 -1.437 1.156 -0.168 RESID 50 (D): 0.639 -0.409 0.222 2.323 0.162 0.504 RESID 51 (D): -0.458 0.035 -0.331 -0.939 -1.460 -0.288 RESID 52 (Q): 0.498 0.148 -2.028 -1.426 0.702 0.062 RESID 53 (V): -0.552 -0.066 -0.267 0.469 0.262 0.269 RESID 54 (K): 2.788 0.059 -0.516 1.575 1.290 0.221 RESID 55 (G): 3.778 ----- 6.587 -0.765 ----- 0.365 RESID 56 (P): ----- -0.123 -1.119 -0.538 -0.213 ----- RESID 57 (L): -1.799 -0.224 -0.605 -1.709 -1.008 -0.131 RESID 58 (R): 0.973 -0.050 0.229 0.069 -0.238 -0.511 RESID 59 (V): 2.321 -0.470 0.257 1.813 -0.515 0.405 RESID 60 (G): 0.804 ----- -0.232 0.009 ----- 0.500 RESID 61 (A): -0.056 -0.372 -0.116 2.029 -0.104 -0.461 RESID 62 (I): 0.125 0.477 0.544 0.427 1.278 -0.267 RESID 63 (V): -0.566 -0.035 0.272 0.085 0.113 0.134 RESID 64 (E): -2.311 0.034 1.181 -0.566 0.753 -0.146 RESID 65 (T): -3.829 0.683 -1.242 -0.434 0.300 0.473 RESID 66 (R): -1.171 0.181 0.648 -0.702 0.593 0.143 RESID 67 (T): -1.090 0.197 0.893 -0.402 0.192 0.025 RESID 68 (S): ----- -0.298 -0.170 0.800 0.197 ----- RESID 69 (D): -2.168 0.103 -0.089 -1.499 -1.061 0.084 RESID 70 (G): 1.908 ----- 0.502 0.194 ----- 0.341 RESID 71 (S): 1.255 -0.064 0.145 0.006 0.091 0.397 RESID 72 (F): 2.380 0.339 0.667 0.056 -0.682 0.474 RESID 73 (Q): -1.353 0.176 0.840 -1.195 -1.127 -0.042 RESID 74 (E): -0.669 0.135 1.167 0.542 0.314 0.259 RESID 75 (A): -0.020 0.397 -0.909 0.640 1.585 0.182 RESID 76 (I): 0.513 -0.066 1.014 1.630 2.097 0.677 RESID 77 (I): 0.730 -0.134 0.030 2.089 -1.243 -0.141 RESID 78 (S): 3.715 0.026 -0.208 -0.035 -0.589 0.273 RESID 79 (K): 0.751 -0.118 -0.814 0.045 0.456 0.024 RESID 80 (L): 3.470 -0.046 -0.457 -0.327 0.730 0.243 RESID 81 (T): 1.763 -0.110 -0.775 1.403 0.791 -0.147 RESID 82 (D): 3.328 -0.002 ----- 0.701 -3.699 0.785 RESID 83 (A): 11.063 0.098 0.206 -1.590 -1.141 1.042 RESID 84 (S): 2.952 0.258 0.923 -0.076 1.097 -0.324 RESID 85 (W): 1.325 0.010 1.464 -0.969 -1.047 0.615 RESID 86 (Y): 5.478 -0.267 ----- 3.222 0.584 0.932 RESID 87 (T): 3.937 0.121 0.009 0.904 -1.791 0.423 RESID 88 (V): 2.108 0.180 -1.476 -1.247 -0.608 0.443 RESID 89 (V): 1.547 -0.041 1.686 -0.618 -1.047 0.425 RESID 90 (F): 3.303 -0.279 0.343 1.761 -0.382 -0.298 RESID 91 (D): -0.642 -0.012 ----- 0.235 0.059 0.154 RESID 92 (D): -0.917 -0.101 0.603 -0.477 -0.756 0.147 RESID 93 (G): 2.499 ----- 0.323 -0.294 ----- 0.060 RESID 94 (D): 3.353 -0.077 -0.158 1.855 -0.768 0.344 RESID 95 (E): 0.262 0.740 2.733 -1.021 1.019 0.096 RESID 96 (R): -4.551 0.254 -0.148 -0.614 1.035 0.105 RESID 97 (T): 1.574 0.433 -0.366 1.644 -0.179 0.517 RESID 98 (L): 7.893 0.487 1.398 0.161 3.502 0.953 RESID 99 (R): -0.532 0.105 0.981 -1.358 -0.399 0.956 RESID 100 (R): -0.043 -0.233 -1.123 -1.375 1.071 1.536 RESID 101 (T): -6.291 0.153 0.811 -2.102 -0.205 -0.597 RESID 102 (S): 0.808 -0.244 -1.633 1.405 1.402 -0.491 RESID 103 (L): -0.425 -0.163 -0.863 0.817 -1.827 0.396 RESID 104 (C): 0.310 0.344 0.556 -2.579 3.203 -0.001 RESID 105 (L): 4.472 -0.097 ----- 1.267 -2.469 1.188 RESID 106 (K): ----- 0.328 1.434 0.561 1.336 ----- RESID 107 (G): 6.263 ----- 0.175 0.438 ----- 0.415 RESID 108 (E): -0.271 0.206 1.076 -1.230 1.831 -0.362 RESID 109 (R): 3.756 ----- 0.073 0.363 -0.434 0.671 RESID 111 (F): ----- 0.228 0.026 -0.905 0.005 ----- RESID 112 (A): 0.801 0.496 1.548 0.170 0.550 1.283 RESID 113 (E): -3.872 -0.115 0.732 0.348 0.247 -0.061 RESID 114 (S): ----- 0.204 -0.143 -1.167 -0.121 ----- RESID 115 (E): 4.345 0.229 -0.319 -1.366 0.683 -0.000 RESID 116 (T): 2.248 0.224 0.694 -0.579 0.038 0.513 RESID 117 (L): 1.560 -0.176 -0.622 -0.802 -0.544 0.156 DATA CS_STAT_INFO N RMS: 3.382 ppm Count: 108 Average Difference: -0.502 +/- 3.360 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 119 Average Difference: -0.096 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.226 ppm Count: 108 Average Difference: -0.192 +/- 1.216 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 115 Average Difference: -0.121 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 108 Average Difference: -0.234 +/- 1.207 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 108 Average Difference: -0.200 +/- 0.475 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 121.161 -2.323 RESID 2 (D): HA 4.584 4.584 4.664 -0.080 RESID 2 (D): C 175.880 175.880 175.865 0.015 RESID 2 (D): CA 54.177 54.177 54.231 -0.054 RESID 2 (D): CB 41.137 41.137 41.480 -0.343 RESID 2 (D): H 8.255 8.255 8.421 -0.166 RESID 3 (E): N 121.777 121.777 121.269 0.508 RESID 3 (E): HA 4.569 4.569 4.473 0.096 RESID 3 (E): CA 54.319 54.319 54.822 -0.503 RESID 3 (E): CB 29.818 29.818 30.381 -0.563 RESID 3 (E): H 8.103 8.103 7.846 0.257 RESID 4 (P): HA 4.370 4.370 4.087 0.283 RESID 4 (P): CA 63.576 63.576 65.322 -1.746 RESID 4 (P): CB 32.205 32.205 32.112 0.093 RESID 5 (A): HA 4.038 4.038 4.319 -0.281 RESID 5 (A): C 175.544 175.544 176.731 -1.187 RESID 5 (A): CA 54.505 54.505 52.819 1.686 RESID 5 (A): CB 19.546 19.546 19.743 -0.197 RESID 6 (Y): N 107.946 107.946 115.519 -7.573 RESID 6 (Y): HA 4.647 4.647 4.359 0.288 RESID 6 (Y): C 173.349 173.349 174.042 -0.693 RESID 6 (Y): CA 55.269 55.269 58.230 -2.961 RESID 6 (Y): CB 39.125 39.125 35.965 3.160 RESID 6 (Y): H 6.932 6.932 8.545 -1.613 RESID 7 (L): N 120.020 120.020 117.093 2.927 RESID 7 (L): HA 4.716 4.716 3.808 0.908 RESID 7 (L): C 176.112 176.112 176.238 -0.126 RESID 7 (L): CA 52.914 52.914 54.671 -1.757 RESID 7 (L): CB 43.100 43.100 41.682 1.417 RESID 7 (L): H 8.863 8.863 6.470 2.393 RESID 8 (T): N 106.336 106.336 110.153 -3.817 RESID 8 (T): HA 4.743 4.743 4.615 0.128 RESID 8 (T): C 177.172 177.172 173.147 4.025 RESID 8 (T): CA 59.716 59.716 61.303 -1.587 RESID 8 (T): CB 71.777 71.777 70.225 1.552 RESID 8 (T): H 7.412 7.412 7.883 -0.471 RESID 9 (V): N 122.980 122.980 126.314 -3.334 RESID 9 (V): HA 3.320 3.320 3.878 -0.558 RESID 9 (V): C 176.630 176.630 176.201 0.429 RESID 9 (V): CA 65.482 65.482 63.282 2.200 RESID 9 (V): CB 32.041 32.041 32.268 -0.227 RESID 9 (V): H 8.813 8.813 8.618 0.195 RESID 10 (G): N 115.127 115.127 115.026 0.101 RESID 10 (G): C 174.375 174.375 173.774 0.601 RESID 10 (G): CA 44.561 44.561 44.829 -0.268 RESID 10 (G): H 9.113 9.113 9.012 0.101 RESID 11 (T): N 117.514 117.514 116.628 0.886 RESID 11 (T): HA 5.156 5.156 4.596 0.560 RESID 11 (T): C 173.966 173.966 172.448 1.518 RESID 11 (T): CA 64.658 64.658 60.202 4.457 RESID 11 (T): CB 69.413 69.413 71.126 -1.714 RESID 11 (T): H 7.572 7.572 7.874 -0.302 RESID 12 (D): N 127.321 127.321 121.703 5.618 RESID 12 (D): HA 5.136 5.136 4.882 0.254 RESID 12 (D): C 173.250 173.250 175.221 -1.971 RESID 12 (D): CA 54.939 54.939 54.009 0.930 RESID 12 (D): CB 41.760 41.760 42.756 -0.996 RESID 12 (D): H 8.610 8.610 8.420 0.190 RESID 13 (V): N 115.580 115.580 119.376 -3.796 RESID 13 (V): HA 5.002 5.002 4.570 0.432 RESID 13 (V): C 174.516 174.516 173.692 0.824 RESID 13 (V): CA 58.807 58.807 59.431 -0.624 RESID 13 (V): CB 36.367 36.367 35.797 0.570 RESID 13 (V): H 8.766 8.766 8.593 0.173 RESID 14 (S): N 115.027 115.027 115.251 -0.224 RESID 14 (S): HA 5.343 5.343 5.174 0.169 RESID 14 (S): C 173.422 173.422 172.960 0.462 RESID 14 (S): CA 57.514 57.514 56.064 1.450 RESID 14 (S): CB 64.921 64.921 64.990 -0.070 RESID 14 (S): H 8.811 8.811 8.391 0.420 RESID 15 (A): N 125.480 125.480 127.738 -2.258 RESID 15 (A): HA 5.149 5.149 4.696 0.453 RESID 15 (A): C 175.845 175.845 175.548 0.297 RESID 15 (A): CA 50.674 50.674 49.848 0.826 RESID 15 (A): CB 23.037 23.037 21.771 1.266 RESID 15 (A): H 9.245 9.245 9.162 0.083 RESID 16 (K): N 123.289 123.289 122.689 0.600 RESID 16 (K): HA 4.058 4.058 3.987 0.071 RESID 16 (K): C 175.747 175.747 175.290 0.457 RESID 16 (K): CA 56.763 56.763 55.264 1.498 RESID 16 (K): CB 32.022 32.022 32.525 -0.503 RESID 16 (K): H 8.784 8.784 7.842 0.942 RESID 17 (Y): N 127.536 127.536 122.524 5.012 RESID 17 (Y): HA 4.459 4.459 4.463 -0.004 RESID 17 (Y): C 175.738 175.738 175.126 0.612 RESID 17 (Y): CA 57.345 57.345 57.854 -0.509 RESID 17 (Y): CB 40.396 40.396 40.340 0.056 RESID 17 (Y): H 8.920 8.920 8.768 0.152 RESID 18 (R): N 125.391 125.391 123.844 1.547 RESID 18 (R): HA 3.540 3.540 3.958 -0.418 RESID 18 (R): CA 56.973 56.973 56.429 0.544 RESID 18 (R): CB 27.470 27.470 28.855 -1.385 RESID 18 (R): H 8.862 8.862 8.872 -0.010 RESID 19 (G): N 103.803 103.803 101.418 2.385 RESID 19 (G): C 173.241 173.241 173.341 -0.100 RESID 19 (G): CA 45.555 45.555 44.755 0.800 RESID 19 (G): H 8.421 8.421 8.124 0.297 RESID 20 (A): N 123.345 123.345 122.232 1.113 RESID 20 (A): HA 4.679 4.679 4.872 -0.193 RESID 20 (A): C 175.925 175.925 175.564 0.361 RESID 20 (A): CA 50.596 50.596 50.826 -0.230 RESID 20 (A): CB 21.842 21.842 21.365 0.477 RESID 20 (A): H 7.628 7.628 7.313 0.315 RESID 21 (F): N 120.481 120.481 122.156 -1.675 RESID 21 (F): HA 4.683 4.683 5.024 -0.341 RESID 21 (F): C 176.534 176.534 175.972 0.562 RESID 21 (F): CA 59.640 59.640 57.634 2.006 RESID 21 (F): CB 39.526 39.526 40.126 -0.600 RESID 21 (F): H 8.825 8.825 8.806 0.019 RESID 22 (C): N 123.407 123.407 125.514 -2.107 RESID 22 (C): HA 4.933 4.933 4.771 0.162 RESID 22 (C): C 173.442 173.442 173.684 -0.242 RESID 22 (C): CA 57.948 57.948 56.531 1.417 RESID 22 (C): CB 31.796 31.796 30.573 1.223 RESID 22 (C): H 9.190 9.190 9.373 -0.183 RESID 23 (E): N 122.584 122.584 127.028 -4.444 RESID 23 (E): HA 4.669 4.669 4.101 0.568 RESID 23 (E): C 175.777 175.777 174.743 1.034 RESID 23 (E): CA 57.336 57.336 57.558 -0.222 RESID 23 (E): CB 30.404 30.404 30.330 0.074 RESID 23 (E): H 8.859 8.859 8.843 0.016 RESID 24 (A): N 124.260 124.260 125.120 -0.860 RESID 24 (A): HA 4.774 4.774 4.836 -0.062 RESID 24 (A): C 175.597 175.597 174.976 0.621 RESID 24 (A): CA 50.732 50.732 51.333 -0.601 RESID 24 (A): CB 23.122 23.122 23.135 -0.013 RESID 24 (A): H 9.028 9.028 8.966 0.062 RESID 25 (K): N 117.881 117.881 119.962 -2.081 RESID 25 (K): HA 5.198 5.198 4.701 0.497 RESID 25 (K): C 177.312 177.312 175.735 1.577 RESID 25 (K): CA 54.473 54.473 53.759 0.714 RESID 25 (K): CB 36.623 36.623 35.119 1.504 RESID 25 (K): H 7.775 7.775 8.290 -0.515 RESID 26 (I): N 121.381 121.381 127.559 -6.178 RESID 26 (I): HA 3.931 3.931 4.073 -0.142 RESID 26 (I): C 175.564 175.564 175.779 -0.215 RESID 26 (I): CA 63.218 63.218 63.076 0.142 RESID 26 (I): CB 37.161 37.161 36.681 0.480 RESID 26 (I): H 8.263 8.263 8.240 0.023 RESID 27 (K): N 133.622 133.622 129.026 4.596 RESID 27 (K): HA 4.507 4.507 4.415 0.092 RESID 27 (K): C 175.345 175.345 176.526 -1.181 RESID 27 (K): CA 57.910 57.910 56.970 0.940 RESID 27 (K): CB 35.390 35.390 33.981 1.409 RESID 27 (K): H 9.789 9.789 9.189 0.600 RESID 28 (T): N 111.411 111.411 114.052 -2.641 RESID 28 (T): HA 4.619 4.619 4.711 -0.092 RESID 28 (T): C 172.160 172.160 172.294 -0.134 RESID 28 (T): CA 61.408 61.408 61.208 0.200 RESID 28 (T): CB 72.257 72.257 72.265 -0.008 RESID 28 (T): H 7.752 7.752 7.832 -0.080 RESID 29 (V): N 124.542 124.542 116.255 8.287 RESID 29 (V): HA 4.519 4.519 4.800 -0.281 RESID 29 (V): C 175.001 175.001 174.016 0.985 RESID 29 (V): CA 61.426 61.426 60.141 1.285 RESID 29 (V): CB 35.360 35.360 35.699 -0.339 RESID 29 (V): H 8.951 8.951 8.247 0.704 RESID 30 (K): N 130.131 130.131 122.942 7.189 RESID 30 (K): HA 4.634 4.634 4.499 0.135 RESID 30 (K): C 175.253 175.253 175.289 -0.036 RESID 30 (K): CA 54.549 54.549 54.548 0.001 RESID 30 (K): CB 32.410 32.410 35.079 -2.669 RESID 30 (K): H 8.570 8.570 8.367 0.203 RESID 31 (R): N 127.465 127.465 128.034 -0.569 RESID 31 (R): HA 4.017 4.017 4.328 -0.311 RESID 31 (R): C 176.421 176.421 176.390 0.031 RESID 31 (R): CA 56.724 56.724 56.466 0.258 RESID 31 (R): CB 31.226 31.226 29.772 1.454 RESID 31 (R): H 8.595 8.595 8.754 -0.159 RESID 32 (L): N 131.059 131.059 121.119 9.940 RESID 32 (L): HA 4.359 4.359 3.986 0.373 RESID 32 (L): C 173.077 173.077 176.783 -3.706 RESID 32 (L): CA 56.637 56.637 56.664 -0.028 RESID 32 (L): CB 43.333 43.333 40.433 2.900 RESID 32 (L): H 8.616 8.616 8.088 0.528 RESID 33 (V): N 127.121 127.121 119.319 7.802 RESID 33 (V): HA 4.791 4.791 4.367 0.424 RESID 33 (V): C 175.123 175.123 176.142 -1.019 RESID 33 (V): CA 60.656 60.656 62.071 -1.415 RESID 33 (V): CB 34.205 34.205 32.138 2.067 RESID 33 (V): H 9.038 9.038 8.101 0.937 RESID 34 (K): N 125.690 125.690 129.258 -3.568 RESID 34 (K): HA 4.660 4.660 4.564 0.096 RESID 34 (K): C 175.669 175.669 175.813 -0.144 RESID 34 (K): CA 55.187 55.187 54.965 0.222 RESID 34 (K): CB 33.157 33.157 31.549 1.607 RESID 34 (K): H 8.960 8.960 8.974 -0.014 RESID 35 (V): N 127.084 127.084 126.607 0.477 RESID 35 (V): HA 4.491 4.491 4.363 0.128 RESID 35 (V): C 174.080 174.080 175.656 -1.576 RESID 35 (V): CA 61.135 61.135 61.332 -0.197 RESID 35 (V): CB 33.020 33.020 31.397 1.623 RESID 35 (V): H 9.319 9.319 9.173 0.146 RESID 36 (K): N 129.421 129.421 129.133 0.288 RESID 36 (K): HA 5.168 5.168 4.750 0.418 RESID 36 (K): C 176.206 176.206 175.579 0.627 RESID 36 (K): CA 55.380 55.380 55.934 -0.553 RESID 36 (K): CB 34.432 34.432 33.803 0.629 RESID 36 (K): H 8.975 8.975 9.318 -0.343 RESID 37 (V): N 120.090 120.090 121.322 -1.232 RESID 37 (V): HA 5.317 5.317 5.365 -0.048 RESID 37 (V): C 173.716 173.716 173.688 0.028 RESID 37 (V): CA 58.133 58.133 59.033 -0.900 RESID 37 (V): CB 35.047 35.047 35.579 -0.532 RESID 37 (V): H 9.242 9.242 9.130 0.112 RESID 38 (L): N 123.377 123.377 124.554 -1.177 RESID 38 (L): HA 4.953 4.953 5.156 -0.203 RESID 38 (L): C 177.236 177.236 175.866 1.370 RESID 38 (L): CA 53.150 53.150 52.705 0.445 RESID 38 (L): CB 43.907 43.907 43.454 0.453 RESID 38 (L): H 8.949 8.949 8.832 0.117 RESID 39 (L): N 127.652 127.652 129.205 -1.553 RESID 39 (L): HA 4.376 4.376 4.226 0.150 RESID 39 (L): C 177.898 177.898 177.072 0.826 RESID 39 (L): CA 55.332 55.332 56.079 -0.747 RESID 39 (L): CB 40.695 40.695 41.539 -0.844 RESID 39 (L): H 9.341 9.341 8.703 0.638 RESID 40 (K): N 124.530 124.530 124.183 0.347 RESID 40 (K): HA 4.022 4.022 4.065 -0.043 RESID 40 (K): C 179.076 179.076 177.738 1.338 RESID 40 (K): CA 58.786 58.786 58.549 0.237 RESID 40 (K): CB 32.793 32.793 32.433 0.360 RESID 40 (K): H 8.173 8.173 8.739 -0.566 RESID 41 (Q): N 116.335 116.335 119.646 -3.311 RESID 41 (Q): HA 4.078 4.078 4.218 -0.140 RESID 41 (Q): C 177.007 177.007 177.304 -0.297 RESID 41 (Q): CA 58.678 58.678 57.840 0.838 RESID 41 (Q): CB 28.351 28.351 28.861 -0.510 RESID 41 (Q): H 9.138 9.138 8.073 1.065 RESID 42 (D): N 113.539 113.539 117.800 -4.261 RESID 42 (D): HA 4.683 4.683 4.625 0.058 RESID 42 (D): C 175.950 175.950 176.590 -0.640 RESID 42 (D): CA 53.303 53.303 54.103 -0.800 RESID 42 (D): CB 41.909 41.909 41.651 0.258 RESID 42 (D): H 7.208 7.208 8.053 -0.845 RESID 43 (N): N 115.502 115.502 113.942 1.560 RESID 43 (N): HA 4.483 4.483 4.398 0.085 RESID 43 (N): C 174.656 174.656 173.672 0.984 RESID 43 (N): CA 54.722 54.722 54.437 0.285 RESID 43 (N): CB 38.143 38.143 37.866 0.277 RESID 43 (N): H 8.179 8.179 8.473 -0.294 RESID 44 (T): N 109.395 109.395 107.232 2.163 RESID 44 (T): HA 4.530 4.530 4.531 -0.001 RESID 44 (T): C 173.736 173.736 173.474 0.262 RESID 44 (T): CA 61.091 61.091 60.288 0.803 RESID 44 (T): CB 71.334 71.334 71.135 0.199 RESID 44 (T): H 7.697 7.697 7.722 -0.025 RESID 45 (T): N 114.476 114.476 113.902 0.574 RESID 45 (T): HA 5.573 5.573 5.226 0.347 RESID 45 (T): C 175.019 175.019 173.335 1.684 RESID 45 (T): CA 60.827 60.827 61.317 -0.490 RESID 45 (T): CB 71.075 71.075 72.064 -0.989 RESID 45 (T): H 8.395 8.395 8.070 0.325 RESID 46 (Q): N 122.621 122.621 122.147 0.474 RESID 46 (Q): HA 4.631 4.631 4.550 0.081 RESID 46 (Q): C 172.975 172.975 173.788 -0.813 RESID 46 (Q): CA 54.370 54.370 56.160 -1.790 RESID 46 (Q): CB 32.553 32.553 32.673 -0.120 RESID 46 (Q): H 8.816 8.816 9.070 -0.254 RESID 47 (L): N 125.035 125.035 127.243 -2.208 RESID 47 (L): HA 5.190 5.190 4.932 0.258 RESID 47 (L): C 176.525 176.525 175.075 1.450 RESID 47 (L): CA 53.818 53.818 53.945 -0.127 RESID 47 (L): CB 43.173 43.173 43.185 -0.012 RESID 47 (L): H 8.578 8.578 8.534 0.044 RESID 48 (V): N 120.214 120.214 122.111 -1.897 RESID 48 (V): HA 4.839 4.839 4.560 0.279 RESID 48 (V): C 174.721 174.721 174.355 0.366 RESID 48 (V): CA 58.835 58.835 59.462 -0.626 RESID 48 (V): CB 35.456 35.456 35.921 -0.465 RESID 48 (V): H 9.217 9.217 8.113 1.104 RESID 49 (Q): N 118.650 118.650 119.945 -1.295 RESID 49 (Q): HA 5.185 5.185 4.306 0.879 RESID 49 (Q): C 177.905 177.905 176.378 1.527 RESID 49 (Q): CA 54.900 54.900 56.377 -1.477 RESID 49 (Q): CB 30.656 30.656 29.465 1.191 RESID 49 (Q): H 8.352 8.352 8.509 -0.157 RESID 50 (D): N 119.627 119.627 118.402 1.225 RESID 50 (D): HA 3.992 3.992 4.443 -0.451 RESID 50 (D): C 176.538 176.538 176.409 0.129 RESID 50 (D): CA 57.977 57.977 55.957 2.020 RESID 50 (D): CB 40.901 40.901 40.656 0.245 RESID 50 (D): H 8.740 8.740 8.511 0.229 RESID 51 (D): N 116.688 116.688 118.300 -1.612 RESID 51 (D): HA 4.560 4.560 4.575 -0.015 RESID 51 (D): C 177.172 177.172 177.487 -0.315 RESID 51 (D): CA 55.237 55.237 56.011 -0.774 RESID 51 (D): CB 39.358 39.358 41.172 -1.814 RESID 51 (D): H 8.275 8.275 8.570 -0.295 RESID 52 (Q): N 117.840 117.840 117.507 0.333 RESID 52 (Q): HA 4.450 4.450 4.309 0.141 RESID 52 (Q): C 174.622 174.622 177.022 -2.400 RESID 52 (Q): CA 55.221 55.221 56.896 -1.675 RESID 52 (Q): CB 29.899 29.899 29.054 0.845 RESID 52 (Q): H 8.115 8.115 8.357 -0.242 RESID 53 (V): N 118.882 118.882 118.974 -0.092 RESID 53 (V): HA 4.597 4.597 4.487 0.110 RESID 53 (V): C 174.935 174.935 175.306 -0.371 RESID 53 (V): CA 61.655 61.655 62.143 -0.488 RESID 53 (V): CB 33.940 33.940 33.132 0.808 RESID 53 (V): H 7.610 7.610 7.390 0.220 RESID 54 (K): N 128.246 128.246 126.215 2.031 RESID 54 (K): HA 4.731 4.731 4.620 0.111 RESID 54 (K): C 175.345 175.345 176.164 -0.819 RESID 54 (K): CA 55.359 55.359 55.347 0.012 RESID 54 (K): CB 33.828 33.828 35.193 -1.365 RESID 54 (K): H 9.315 9.315 9.018 0.297 RESID 55 (G): N 116.407 116.407 109.838 6.569 RESID 55 (G): C 178.270 178.270 172.231 6.039 RESID 55 (G): CA 43.534 43.534 44.241 -0.707 RESID 55 (G): H 8.407 8.407 8.134 0.273 RESID 56 (P): HA 4.273 4.273 4.541 -0.268 RESID 56 (P): C 175.591 175.591 175.825 -0.234 RESID 56 (P): CA 62.441 62.441 61.944 0.497 RESID 56 (P): CB 32.222 32.222 32.329 -0.107 RESID 57 (L): N 119.970 119.970 122.288 -2.318 RESID 57 (L): HA 4.270 4.270 4.503 -0.233 RESID 57 (L): C 175.091 175.091 175.734 -0.643 RESID 57 (L): CA 52.372 52.372 54.184 -1.812 RESID 57 (L): CB 39.873 39.873 40.977 -1.104 RESID 57 (L): H 8.168 8.168 8.382 -0.214 RESID 58 (R): N 123.115 123.115 123.085 0.030 RESID 58 (R): HA 4.490 4.490 4.549 -0.059 RESID 58 (R): C 174.954 174.954 174.735 0.219 RESID 58 (R): CA 54.351 54.351 54.382 -0.031 RESID 58 (R): CB 33.535 33.535 33.540 -0.005 RESID 58 (R): H 7.273 7.273 7.844 -0.571 RESID 59 (V): N 125.715 125.715 125.096 0.619 RESID 59 (V): HA 3.262 3.262 3.783 -0.521 RESID 59 (V): C 177.394 177.394 176.951 0.443 RESID 59 (V): CA 66.212 66.212 64.307 1.905 RESID 59 (V): CB 30.977 30.977 31.682 -0.705 RESID 59 (V): H 9.002 9.002 8.579 0.422 RESID 60 (G): N 116.635 116.635 116.102 0.533 RESID 60 (G): C 173.529 173.529 173.840 -0.311 RESID 60 (G): CA 44.744 44.744 44.737 0.007 RESID 60 (G): H 9.127 9.127 8.377 0.750 RESID 61 (A): N 122.930 122.930 123.227 -0.297 RESID 61 (A): HA 4.298 4.298 4.635 -0.337 RESID 61 (A): C 176.220 176.220 176.362 -0.142 RESID 61 (A): CA 52.556 52.556 50.685 1.871 RESID 61 (A): CB 20.509 20.509 20.501 0.008 RESID 61 (A): H 7.979 7.979 8.189 -0.210 RESID 62 (I): N 120.945 120.945 120.699 0.246 RESID 62 (I): HA 4.779 4.779 4.710 0.069 RESID 62 (I): C 176.655 176.655 176.217 0.438 RESID 62 (I): CA 60.922 60.922 60.259 0.663 RESID 62 (I): CB 37.380 37.380 36.256 1.124 RESID 62 (I): H 8.031 8.031 8.280 -0.249 RESID 63 (V): N 121.115 121.115 123.594 -2.479 RESID 63 (V): HA 4.956 4.956 4.828 0.128 RESID 63 (V): C 174.534 174.534 174.179 0.355 RESID 63 (V): CA 58.974 58.974 58.997 -0.023 RESID 63 (V): CB 35.771 35.771 34.520 1.250 RESID 63 (V): H 9.167 9.167 9.202 -0.035 RESID 64 (E): N 117.558 117.558 118.605 -1.047 RESID 64 (E): HA 5.289 5.289 5.539 -0.250 RESID 64 (E): C 176.187 176.187 175.632 0.555 RESID 64 (E): CA 54.543 54.543 54.888 -0.345 RESID 64 (E): CB 33.620 33.620 33.881 -0.261 RESID 64 (E): H 8.377 8.377 9.051 -0.674 RESID 65 (T): N 115.975 115.975 115.876 0.099 RESID 65 (T): HA 5.450 5.450 4.828 0.622 RESID 65 (T): C 173.105 173.105 173.583 -0.478 RESID 65 (T): CA 59.430 59.430 59.650 -0.220 RESID 65 (T): CB 71.112 71.112 70.847 0.266 RESID 65 (T): H 9.359 9.359 8.727 0.632 RESID 66 (R): N 127.021 127.021 127.347 -0.326 RESID 66 (R): HA 4.152 4.152 4.053 0.099 RESID 66 (R): C 177.079 177.079 176.215 0.864 RESID 66 (R): CA 56.124 56.124 56.389 -0.265 RESID 66 (R): CB 30.922 30.922 30.402 0.520 RESID 66 (R): H 8.548 8.548 8.712 -0.164 RESID 67 (T): N 117.840 117.840 119.630 -1.790 RESID 67 (T): HA 4.632 4.632 4.598 0.034 RESID 67 (T): C 177.214 177.214 175.838 1.376 RESID 67 (T): CA 60.808 60.808 60.145 0.663 RESID 67 (T): CB 70.595 70.595 70.403 0.192 RESID 67 (T): H 8.534 8.534 8.690 -0.156 RESID 68 (S): HA 3.956 3.956 4.206 -0.250 RESID 68 (S): C 175.134 175.134 174.993 0.141 RESID 68 (S): CA 61.543 61.543 60.836 0.707 RESID 68 (S): CB 62.934 62.934 63.067 -0.133 RESID 69 (D): N 118.728 118.728 118.274 0.454 RESID 69 (D): HA 4.650 4.650 4.599 0.051 RESID 69 (D): C 177.078 177.078 176.893 0.185 RESID 69 (D): CA 53.419 53.419 54.888 -1.468 RESID 69 (D): CB 40.220 40.220 41.618 -1.398 RESID 69 (D): H 7.901 7.901 7.606 0.295 RESID 70 (G): N 108.573 108.573 107.130 1.443 RESID 70 (G): C 174.047 174.047 174.469 -0.422 RESID 70 (G): CA 45.067 45.067 44.709 0.358 RESID 70 (G): H 8.142 8.142 7.730 0.412 RESID 71 (S): N 117.024 117.024 116.864 0.160 RESID 71 (S): HA 4.469 4.469 4.805 -0.336 RESID 71 (S): C 173.326 173.326 173.034 0.292 RESID 71 (S): CA 57.966 57.966 58.425 -0.459 RESID 71 (S): CB 64.150 64.150 64.196 -0.046 RESID 71 (S): H 7.995 7.995 7.795 0.200 RESID 72 (F): N 120.403 120.403 117.855 2.548 RESID 72 (F): HA 5.276 5.276 5.515 -0.239 RESID 72 (F): C 176.392 176.392 176.122 0.270 RESID 72 (F): CA 57.829 57.829 56.447 1.383 RESID 72 (F): CB 41.489 41.489 41.561 -0.072 RESID 72 (F): H 8.827 8.827 8.666 0.161 RESID 73 (Q): N 119.800 119.800 121.044 -1.244 RESID 73 (Q): HA 4.887 4.887 4.692 0.195 RESID 73 (Q): C 174.916 174.916 174.337 0.579 RESID 73 (Q): CA 53.657 53.657 53.825 -0.168 RESID 73 (Q): CB 32.657 32.657 32.238 0.419 RESID 73 (Q): H 9.081 9.081 8.733 0.348 RESID 74 (E): N 122.621 122.621 121.048 1.573 RESID 74 (E): HA 4.773 4.773 4.732 0.041 RESID 74 (E): C 176.401 176.401 175.498 0.903 RESID 74 (E): CA 57.412 57.412 57.233 0.179 RESID 74 (E): CB 31.253 31.253 30.890 0.363 RESID 74 (E): H 8.825 8.825 8.766 0.059 RESID 75 (A): N 127.763 127.763 126.362 1.401 RESID 75 (A): HA 5.175 5.175 4.706 0.469 RESID 75 (A): C 174.160 174.160 174.814 -0.654 RESID 75 (A): CA 50.978 50.978 51.309 -0.332 RESID 75 (A): CB 24.503 24.503 22.833 1.670 RESID 75 (A): H 9.324 9.324 9.211 0.113 RESID 76 (I): N 118.335 118.335 118.333 0.002 RESID 76 (I): HA 5.222 5.222 5.354 -0.132 RESID 76 (I): C 177.150 177.150 176.412 0.738 RESID 76 (I): CA 59.117 59.117 57.458 1.659 RESID 76 (I): CB 41.890 41.890 39.687 2.203 RESID 76 (I): H 8.649 8.649 7.980 0.669 RESID 77 (I): N 124.619 124.619 125.992 -1.373 RESID 77 (I): HA 4.098 4.098 4.356 -0.258 RESID 77 (I): C 176.739 176.739 176.888 -0.149 RESID 77 (I): CA 63.987 63.987 62.817 1.170 RESID 77 (I): CB 37.024 37.024 37.886 -0.862 RESID 77 (I): H 8.349 8.349 8.688 -0.339 RESID 78 (S): N 126.780 126.780 123.816 2.964 RESID 78 (S): HA 4.699 4.699 4.598 0.101 RESID 78 (S): C 174.118 174.118 173.725 0.393 RESID 78 (S): CA 58.907 58.907 58.848 0.059 RESID 78 (S): CB 64.727 64.727 64.584 0.143 RESID 78 (S): H 9.710 9.710 9.227 0.483 RESID 79 (K): N 121.177 121.177 121.212 -0.035 RESID 79 (K): HA 4.382 4.382 4.468 -0.086 RESID 79 (K): C 173.010 173.010 174.025 -1.015 RESID 79 (K): CA 56.673 56.673 56.863 -0.190 RESID 79 (K): CB 36.865 36.865 35.871 0.994 RESID 79 (K): H 7.868 7.868 7.459 0.409 RESID 80 (L): N 125.102 125.102 125.630 -0.528 RESID 80 (L): HA 5.026 5.026 5.051 -0.025 RESID 80 (L): C 175.819 175.819 176.625 -0.806 RESID 80 (L): CA 54.106 54.106 53.895 0.211 RESID 80 (L): CB 45.553 45.553 43.831 1.722 RESID 80 (L): H 8.692 8.692 8.608 0.084 RESID 81 (T): N 118.106 118.106 117.814 0.292 RESID 81 (T): HA 4.546 4.546 4.597 -0.051 RESID 81 (T): C 173.018 173.018 174.104 -1.086 RESID 81 (T): CA 61.754 61.754 59.962 1.792 RESID 81 (T): CB 71.851 71.851 69.317 2.534 RESID 81 (T): H 8.750 8.750 8.927 -0.177 RESID 82 (D): N 126.599 126.599 127.214 -0.615 RESID 82 (D): HA 4.840 4.840 4.563 0.277 RESID 82 (D): CA 54.829 54.829 55.368 -0.539 RESID 82 (D): CB 39.634 39.634 42.132 -2.498 RESID 82 (D): H 9.339 9.339 8.718 0.621 RESID 83 (A): N 136.152 136.152 124.670 11.482 RESID 83 (A): HA 4.680 4.680 4.720 -0.040 RESID 83 (A): C 176.560 176.560 176.981 -0.421 RESID 83 (A): CA 50.776 50.776 51.757 -0.981 RESID 83 (A): CB 18.906 18.906 20.362 -1.456 RESID 83 (A): H 9.113 9.113 7.828 1.285 RESID 84 (S): N 116.369 116.369 114.275 2.094 RESID 84 (S): HA 4.475 4.475 4.384 0.091 RESID 84 (S): C 173.808 173.808 173.039 0.769 RESID 84 (S): CA 59.766 59.766 60.129 -0.363 RESID 84 (S): CB 63.351 63.351 61.837 1.514 RESID 84 (S): H 8.317 8.317 8.386 -0.069 RESID 85 (W): N 119.723 119.723 119.793 -0.070 RESID 85 (W): HA 4.799 4.799 4.831 -0.032 RESID 85 (W): C 175.608 175.608 174.204 1.404 RESID 85 (W): CA 56.558 56.558 55.939 0.619 RESID 85 (W): CB 31.865 31.865 31.802 0.063 RESID 85 (W): H 8.077 8.077 7.181 0.896 RESID 86 (Y): N 124.309 124.309 123.351 0.958 RESID 86 (Y): HA 4.992 4.992 5.238 -0.246 RESID 86 (Y): CA 57.639 57.639 56.691 0.949 RESID 86 (Y): CB 40.742 40.742 40.300 0.442 RESID 86 (Y): H 9.610 9.610 8.766 0.844 RESID 87 (T): N 122.657 122.657 120.598 2.059 RESID 87 (T): HA 5.310 5.310 4.896 0.414 RESID 87 (T): C 174.290 174.290 174.675 -0.385 RESID 87 (T): CA 62.660 62.660 62.161 0.499 RESID 87 (T): CB 68.822 68.822 69.211 -0.389 RESID 87 (T): H 9.325 9.325 9.091 0.234 RESID 88 (V): N 123.613 123.613 123.780 -0.167 RESID 88 (V): HA 5.083 5.083 4.935 0.148 RESID 88 (V): C 172.726 172.726 175.042 -2.316 RESID 88 (V): CA 58.071 58.071 59.126 -1.055 RESID 88 (V): CB 33.404 33.404 33.538 -0.134 RESID 88 (V): H 9.442 9.442 9.234 0.208 RESID 89 (V): N 119.286 119.286 117.391 1.895 RESID 89 (V): HA 4.918 4.918 4.603 0.315 RESID 89 (V): C 176.176 176.176 175.246 0.930 RESID 89 (V): CA 59.360 59.360 61.051 -1.691 RESID 89 (V): CB 34.782 34.782 35.337 -0.555 RESID 89 (V): H 8.435 8.435 7.512 0.923 RESID 90 (F): N 127.934 127.934 126.893 1.041 RESID 90 (F): HA 4.747 4.747 4.755 -0.008 RESID 90 (F): C 177.731 177.731 177.098 0.633 RESID 90 (F): CA 58.065 58.065 58.021 0.044 RESID 90 (F): CB 40.317 40.317 40.109 0.208 RESID 90 (F): H 8.735 8.735 9.146 -0.411 RESID 91 (D): N 121.603 121.603 119.474 2.129 RESID 91 (D): HA 4.357 4.357 4.452 -0.095 RESID 91 (D): CA 57.471 57.471 56.440 1.031 RESID 91 (D): CB 40.659 40.659 41.061 -0.402 RESID 91 (D): H 9.276 9.276 8.828 0.448 RESID 92 (D): N 116.273 116.273 117.358 -1.085 RESID 92 (D): HA 4.574 4.574 4.813 -0.239 RESID 92 (D): C 177.618 177.618 176.535 1.083 RESID 92 (D): CA 53.476 53.476 54.239 -0.763 RESID 92 (D): CB 40.128 40.128 41.303 -1.175 RESID 92 (D): H 8.018 8.018 8.494 -0.476 RESID 93 (G): N 109.042 109.042 106.428 2.614 RESID 93 (G): C 174.406 174.406 173.160 1.246 RESID 93 (G): CA 45.053 45.053 44.810 0.243 RESID 93 (G): H 8.347 8.347 7.818 0.529 RESID 94 (D): N 123.182 123.182 120.797 2.385 RESID 94 (D): HA 4.702 4.702 4.714 -0.012 RESID 94 (D): C 174.620 174.620 175.119 -0.499 RESID 94 (D): CA 54.745 54.745 53.479 1.266 RESID 94 (D): CB 41.303 41.303 41.094 0.209 RESID 94 (D): H 8.274 8.274 8.440 -0.166 RESID 95 (E): N 118.149 118.149 123.131 -4.982 RESID 95 (E): HA 5.786 5.786 5.044 0.742 RESID 95 (E): C 177.640 177.640 175.827 1.813 RESID 95 (E): CA 54.231 54.231 55.145 -0.914 RESID 95 (E): CB 33.865 33.865 32.282 1.583 RESID 95 (E): H 8.387 8.387 8.609 -0.222 RESID 96 (R): N 119.834 119.834 122.520 -2.686 RESID 96 (R): HA 4.865 4.865 4.620 0.245 RESID 96 (R): C 174.721 174.721 174.302 0.419 RESID 96 (R): CA 54.026 54.026 55.016 -0.990 RESID 96 (R): CB 35.178 35.178 34.530 0.648 RESID 96 (R): H 8.519 8.519 8.608 -0.089 RESID 97 (T): N 120.385 120.385 119.625 0.760 RESID 97 (T): HA 5.441 5.441 5.053 0.388 RESID 97 (T): C 174.023 174.023 173.983 0.040 RESID 97 (T): CA 62.804 62.804 60.954 1.850 RESID 97 (T): CB 69.487 69.487 69.076 0.411 RESID 97 (T): H 9.008 9.008 8.393 0.615 RESID 98 (L): N 128.226 128.226 123.792 4.434 RESID 98 (L): HA 5.190 5.190 5.453 -0.263 RESID 98 (L): C 175.844 175.844 175.555 0.289 RESID 98 (L): CA 53.907 53.907 53.113 0.794 RESID 98 (L): CB 47.907 47.907 45.392 2.515 RESID 98 (L): H 9.703 9.703 8.494 1.209 RESID 99 (R): N 118.418 118.418 119.825 -1.407 RESID 99 (R): HA 4.618 4.618 4.580 0.038 RESID 99 (R): C 178.108 178.108 177.989 0.119 RESID 99 (R): CA 53.416 53.416 55.837 -2.421 RESID 99 (R): CB 31.262 31.262 30.966 0.296 RESID 99 (R): H 8.681 8.681 8.525 0.156 RESID 100 (R): N 120.566 120.566 120.263 0.303 RESID 100 (R): HA 3.835 3.835 3.949 -0.114 RESID 100 (R): C 177.729 177.729 177.958 -0.229 RESID 100 (R): CA 57.899 57.899 60.474 -2.575 RESID 100 (R): CB 30.214 30.214 29.765 0.449 RESID 100 (R): H 9.952 9.952 8.931 1.021 RESID 101 (T): N 102.896 102.896 108.992 -6.096 RESID 101 (T): HA 4.283 4.283 4.094 0.189 RESID 101 (T): C 176.169 176.169 175.959 0.210 RESID 101 (T): CA 62.961 62.961 65.732 -2.771 RESID 101 (T): CB 68.563 68.563 68.495 0.068 RESID 101 (T): H 7.420 7.420 8.119 -0.699 RESID 102 (S): N 116.855 116.855 116.504 0.351 RESID 102 (S): HA 4.762 4.762 4.757 0.005 RESID 102 (S): C 171.856 171.856 175.226 -3.370 RESID 102 (S): CA 59.275 59.275 59.593 -0.318 RESID 102 (S): CB 64.945 64.945 63.890 1.055 RESID 102 (S): H 7.882 7.882 7.733 0.149 RESID 103 (L): N 119.286 119.286 121.817 -2.531 RESID 103 (L): HA 5.201 5.201 4.928 0.273 RESID 103 (L): C 175.980 175.980 177.714 -1.734 RESID 103 (L): CA 53.449 53.449 54.885 -1.436 RESID 103 (L): CB 44.727 44.727 42.887 1.840 RESID 103 (L): H 7.947 7.947 7.532 0.415 RESID 104 (C): N 118.960 118.960 118.111 0.849 RESID 104 (C): HA 4.819 4.819 4.684 0.135 RESID 104 (C): C 174.284 174.284 173.248 1.036 RESID 104 (C): CA 57.106 57.106 58.214 -1.107 RESID 104 (C): CB 29.803 29.803 27.448 2.355 RESID 104 (C): H 8.863 8.863 8.659 0.204 RESID 105 (L): N 125.715 125.715 121.120 4.595 RESID 105 (L): HA 4.404 4.404 4.502 -0.098 RESID 105 (L): CA 55.000 55.000 54.664 0.336 RESID 105 (L): CB 41.900 41.900 44.667 -2.767 RESID 105 (L): H 8.968 8.968 7.892 1.076 RESID 106 (K): HA 4.301 4.301 3.983 0.318 RESID 106 (K): C 177.339 177.339 176.140 1.199 RESID 106 (K): CA 57.712 57.712 57.254 0.458 RESID 106 (K): CB 32.441 32.441 32.027 0.414 RESID 107 (G): N 111.957 111.957 103.010 8.947 RESID 107 (G): C 174.140 174.140 173.494 0.646 RESID 107 (G): CA 45.157 45.157 44.934 0.223 RESID 107 (G): H 8.643 8.643 8.007 0.636 RESID 108 (E): N 120.090 120.090 119.819 0.271 RESID 108 (E): HA 4.318 4.318 3.853 0.465 RESID 108 (E): C 176.354 176.354 175.430 0.924 RESID 108 (E): CA 56.101 56.101 56.937 -0.836 RESID 108 (E): CB 30.579 30.579 28.570 2.010 RESID 108 (E): H 8.158 8.158 8.239 -0.081 RESID 109 (R): N 122.003 122.003 118.924 3.079 RESID 109 (R): C 175.731 175.731 176.254 -0.523 RESID 109 (R): CA 55.916 55.916 56.194 -0.278 RESID 109 (R): CB 30.635 30.635 31.179 -0.544 RESID 109 (R): H 8.510 8.510 7.929 0.581 RESID 111 (F): HA 4.571 4.571 4.083 0.488 RESID 111 (F): C 175.276 175.276 174.831 0.445 RESID 111 (F): CA 57.593 57.593 61.094 -3.501 RESID 111 (F): CB 39.744 39.744 38.658 1.086 RESID 112 (A): N 125.996 125.996 122.008 3.988 RESID 112 (A): HA 4.303 4.303 4.101 0.202 RESID 112 (A): C 177.575 177.575 176.698 0.877 RESID 112 (A): CA 52.392 52.392 52.827 -0.435 RESID 112 (A): CB 19.520 19.520 17.282 2.239 RESID 112 (A): H 8.391 8.391 8.406 -0.015 RESID 113 (E): N 120.399 120.399 119.819 0.580 RESID 113 (E): HA 4.266 4.266 4.035 0.231 RESID 113 (E): C 176.686 176.686 176.126 0.560 RESID 113 (E): CA 56.857 56.857 57.720 -0.863 RESID 113 (E): CB 30.130 30.130 30.506 -0.376 RESID 113 (E): H 8.468 8.468 9.019 -0.551 RESID 114 (S): HA 4.353 4.353 4.597 -0.244 RESID 114 (S): C 174.525 174.525 173.490 1.035 RESID 114 (S): CA 58.492 58.492 56.941 1.551 RESID 114 (S): CB 63.942 63.942 64.248 -0.306 RESID 115 (E): N 122.896 122.896 122.324 0.572 RESID 115 (E): HA 4.373 4.373 4.418 -0.045 RESID 115 (E): C 176.533 176.533 176.221 0.312 RESID 115 (E): CA 56.720 56.720 56.866 -0.146 RESID 115 (E): CB 30.489 30.489 29.712 0.777 RESID 115 (E): H 8.501 8.501 8.722 -0.221 RESID 116 (T): N 115.874 115.874 118.031 -2.157 RESID 116 (T): HA 4.345 4.345 4.439 -0.094 RESID 116 (T): C 174.303 174.303 174.486 -0.183 RESID 116 (T): CA 61.908 61.908 62.421 -0.513 RESID 116 (T): CB 69.782 69.782 69.471 0.311 RESID 116 (T): H 8.304 8.304 8.578 -0.274 RESID 117 (L): N 125.712 125.712 124.724 0.988 RESID 117 (L): HA 4.360 4.360 4.537 -0.177 RESID 117 (L): C 176.245 176.245 176.728 -0.483 RESID 117 (L): CA 54.957 54.957 54.834 0.123 RESID 117 (L): CB 42.448 42.448 42.230 0.218 RESID 117 (L): H 8.453 8.453 8.181 0.272 N HA C CA CB H RESID 3 (E): 0.508 0.096 ----- -0.503 -0.563 0.257 RESID 4 (P): ----- 0.283 ----- -1.746 0.093 ----- RESID 5 (A): ----- -0.281 -1.187 1.686 -0.197 ----- RESID 6 (Y): -7.573 0.288 -0.693 -2.961 3.160 -1.613 RESID 7 (L): 2.927 0.908 -0.126 -1.757 1.417 2.393 RESID 8 (T): -3.817 0.128 4.025 -1.587 1.552 -0.471 RESID 9 (V): -3.334 -0.558 0.429 2.200 -0.227 0.195 RESID 10 (G): 0.101 ----- 0.601 -0.268 ----- 0.101 RESID 11 (T): 0.886 0.560 1.518 4.457 -1.714 -0.302 RESID 12 (D): 5.618 0.254 -1.971 0.930 -0.996 0.190 RESID 13 (V): -3.796 0.432 0.824 -0.624 0.570 0.173 RESID 14 (S): -0.224 0.169 0.462 1.450 -0.070 0.420 RESID 15 (A): -2.258 0.453 0.297 0.826 1.266 0.083 RESID 16 (K): 0.600 0.071 0.457 1.498 -0.503 0.942 RESID 17 (Y): 5.012 -0.004 0.612 -0.509 0.056 0.152 RESID 18 (R): 1.547 -0.418 ----- 0.544 -1.385 -0.010 RESID 19 (G): 2.385 ----- -0.100 0.800 ----- 0.297 RESID 20 (A): 1.113 -0.193 0.361 -0.230 0.477 0.315 RESID 21 (F): -1.675 -0.341 0.562 2.006 -0.600 0.019 RESID 22 (C): -2.107 0.162 -0.242 1.417 1.223 -0.183 RESID 23 (E): -4.444 0.568 1.034 -0.222 0.074 0.016 RESID 24 (A): -0.860 -0.062 0.621 -0.601 -0.013 0.062 RESID 25 (K): -2.081 0.497 1.577 0.714 1.504 -0.515 RESID 26 (I): -6.178 -0.142 -0.215 0.142 0.480 0.023 RESID 27 (K): 4.596 0.092 -1.181 0.940 1.409 0.600 RESID 28 (T): -2.641 -0.092 -0.134 0.200 -0.008 -0.080 RESID 29 (V): 8.287 -0.281 0.985 1.285 -0.339 0.704 RESID 30 (K): 7.189 0.135 -0.036 0.001 -2.669 0.203 RESID 31 (R): -0.569 -0.311 0.031 0.258 1.454 -0.159 RESID 32 (L): 9.940 0.373 -3.706 -0.028 2.900 0.528 RESID 33 (V): 7.802 0.424 -1.019 -1.415 2.067 0.937 RESID 34 (K): -3.568 0.096 -0.144 0.222 1.607 -0.014 RESID 35 (V): 0.477 0.128 -1.576 -0.197 1.623 0.146 RESID 36 (K): 0.288 0.418 0.627 -0.553 0.629 -0.343 RESID 37 (V): -1.232 -0.048 0.028 -0.900 -0.532 0.112 RESID 38 (L): -1.177 -0.203 1.370 0.445 0.453 0.117 RESID 39 (L): -1.553 0.150 0.826 -0.747 -0.844 0.638 RESID 40 (K): 0.347 -0.043 1.338 0.237 0.360 -0.566 RESID 41 (Q): -3.311 -0.140 -0.297 0.838 -0.510 1.065 RESID 42 (D): -4.261 0.058 -0.640 -0.800 0.258 -0.845 RESID 43 (N): 1.560 0.085 0.984 0.285 0.277 -0.294 RESID 44 (T): 2.163 -0.001 0.262 0.803 0.199 -0.025 RESID 45 (T): 0.574 0.347 1.684 -0.490 -0.989 0.325 RESID 46 (Q): 0.474 0.081 -0.813 -1.790 -0.120 -0.254 RESID 47 (L): -2.208 0.258 1.450 -0.127 -0.012 0.044 RESID 48 (V): -1.897 0.279 0.366 -0.626 -0.465 1.104 RESID 49 (Q): -1.295 0.879 1.527 -1.477 1.191 -0.157 RESID 50 (D): 1.225 -0.451 0.129 2.020 0.245 0.229 RESID 51 (D): -1.612 -0.015 -0.315 -0.774 -1.814 -0.295 RESID 52 (Q): 0.333 0.141 -2.400 -1.675 0.845 -0.242 RESID 53 (V): -0.092 0.110 -0.371 -0.488 0.808 0.220 RESID 54 (K): 2.031 0.111 -0.819 0.012 -1.365 0.297 RESID 55 (G): 6.569 ----- 6.039 -0.707 ----- 0.273 RESID 56 (P): ----- -0.268 -0.234 0.497 -0.107 ----- RESID 57 (L): -2.318 -0.233 -0.643 -1.812 -1.104 -0.214 RESID 58 (R): 0.030 -0.059 0.219 -0.031 -0.005 -0.571 RESID 59 (V): 0.619 -0.521 0.443 1.905 -0.705 0.422 RESID 60 (G): 0.533 ----- -0.311 0.007 ----- 0.750 RESID 61 (A): -0.297 -0.337 -0.142 1.871 0.008 -0.210 RESID 62 (I): 0.246 0.069 0.438 0.663 1.124 -0.249 RESID 63 (V): -2.479 0.128 0.355 -0.023 1.250 -0.035 RESID 64 (E): -1.047 -0.250 0.555 -0.345 -0.261 -0.674 RESID 65 (T): 0.099 0.622 -0.478 -0.220 0.266 0.632 RESID 66 (R): -0.326 0.099 0.864 -0.265 0.520 -0.164 RESID 67 (T): -1.790 0.034 1.376 0.663 0.192 -0.156 RESID 68 (S): ----- -0.250 0.141 0.707 -0.133 ----- RESID 69 (D): 0.454 0.051 0.185 -1.468 -1.398 0.295 RESID 70 (G): 1.443 ----- -0.422 0.358 ----- 0.412 RESID 71 (S): 0.160 -0.336 0.292 -0.459 -0.046 0.200 RESID 72 (F): 2.548 -0.239 0.270 1.383 -0.072 0.161 RESID 73 (Q): -1.244 0.195 0.579 -0.168 0.419 0.348 RESID 74 (E): 1.573 0.041 0.903 0.179 0.363 0.059 RESID 75 (A): 1.401 0.469 -0.654 -0.332 1.670 0.113 RESID 76 (I): 0.002 -0.132 0.738 1.659 2.203 0.669 RESID 77 (I): -1.373 -0.258 -0.149 1.170 -0.862 -0.339 RESID 78 (S): 2.964 0.101 0.393 0.059 0.143 0.483 RESID 79 (K): -0.035 -0.086 -1.015 -0.190 0.994 0.409 RESID 80 (L): -0.528 -0.025 -0.806 0.211 1.722 0.084 RESID 81 (T): 0.292 -0.051 -1.086 1.792 2.534 -0.177 RESID 82 (D): -0.615 0.277 ----- -0.539 -2.498 0.621 RESID 83 (A): 11.482 -0.040 -0.421 -0.981 -1.456 1.285 RESID 84 (S): 2.094 0.091 0.769 -0.363 1.514 -0.069 RESID 85 (W): -0.070 -0.032 1.404 0.619 0.063 0.896 RESID 86 (Y): 0.958 -0.246 ----- 0.949 0.442 0.844 RESID 87 (T): 2.059 0.414 -0.385 0.499 -0.389 0.234 RESID 88 (V): -0.167 0.148 -2.316 -1.055 -0.134 0.208 RESID 89 (V): 1.895 0.315 0.930 -1.691 -0.555 0.923 RESID 90 (F): 1.041 -0.008 0.633 0.044 0.208 -0.411 RESID 91 (D): 2.129 -0.095 ----- 1.031 -0.402 0.448 RESID 92 (D): -1.085 -0.239 1.083 -0.763 -1.175 -0.476 RESID 93 (G): 2.614 ----- 1.246 0.243 ----- 0.529 RESID 94 (D): 2.385 -0.012 -0.499 1.266 0.209 -0.166 RESID 95 (E): -4.982 0.742 1.813 -0.914 1.583 -0.222 RESID 96 (R): -2.686 0.245 0.419 -0.990 0.648 -0.089 RESID 97 (T): 0.760 0.388 0.040 1.850 0.411 0.615 RESID 98 (L): 4.434 -0.263 0.289 0.794 2.515 1.209 RESID 99 (R): -1.407 0.038 0.119 -2.421 0.296 0.156 RESID 100 (R): 0.303 -0.114 -0.229 -2.575 0.449 1.021 RESID 101 (T): -6.096 0.189 0.210 -2.771 0.068 -0.699 RESID 102 (S): 0.351 0.005 -3.370 -0.318 1.055 0.149 RESID 103 (L): -2.531 0.273 -1.734 -1.436 1.840 0.415 RESID 104 (C): 0.849 0.135 1.036 -1.107 2.355 0.204 RESID 105 (L): 4.595 -0.098 ----- 0.336 -2.767 1.076 RESID 106 (K): ----- 0.318 1.199 0.458 0.414 ----- RESID 107 (G): 8.947 ----- 0.646 0.223 ----- 0.636 RESID 108 (E): 0.271 0.465 0.924 -0.836 2.010 -0.081 RESID 109 (R): 3.079 ----- -0.523 -0.278 -0.544 0.581 RESID 111 (F): ----- 0.488 0.445 -3.501 1.086 ----- RESID 112 (A): 3.988 0.202 0.877 -0.435 2.239 -0.015 RESID 113 (E): 0.580 0.231 0.560 -0.863 -0.376 -0.551 RESID 114 (S): ----- -0.244 1.035 1.551 -0.306 ----- RESID 115 (E): 0.572 -0.045 0.312 -0.146 0.777 -0.221 RESID 116 (T): -2.157 -0.094 -0.183 -0.513 0.311 -0.274 RESID 117 (L): 0.988 -0.177 -0.483 0.123 0.218 0.272 DATA CS_STAT_INFO N RMS: 3.218 ppm Count: 108 Average Difference: -0.407 +/- 3.207 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 119 Average Difference: -0.090 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 108 Average Difference: -0.192 +/- 1.189 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 115 Average Difference: 0.038 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 1.164 ppm Count: 108 Average Difference: -0.285 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 108 Average Difference: -0.166 +/- 0.523 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.838 118.838 119.560 -0.722 RESID 2 (D): HA 4.584 4.584 4.589 -0.005 RESID 2 (D): C 175.880 175.880 175.880 0.000 RESID 2 (D): CA 54.177 54.177 54.403 -0.226 RESID 2 (D): CB 41.137 41.137 41.713 -0.576 RESID 2 (D): H 8.255 8.255 8.427 -0.172 RESID 3 (E): N 121.777 121.777 119.609 2.168 RESID 3 (E): HA 4.569 4.569 4.533 0.036 RESID 3 (E): CA 54.319 54.319 54.193 0.126 RESID 3 (E): CB 29.818 29.818 29.476 0.342 RESID 3 (E): H 8.103 8.103 8.040 0.063 RESID 4 (P): HA 4.370 4.370 4.115 0.255 RESID 4 (P): CA 63.576 63.576 64.216 -0.640 RESID 4 (P): CB 32.205 32.205 31.946 0.259 RESID 5 (A): HA 4.038 4.038 3.899 0.139 RESID 5 (A): C 175.544 175.544 175.905 -0.361 RESID 5 (A): CA 54.505 54.505 51.535 2.970 RESID 5 (A): CB 19.546 19.546 18.994 0.552 RESID 6 (Y): N 107.946 107.946 114.680 -6.734 RESID 6 (Y): HA 4.647 4.647 4.017 0.630 RESID 6 (Y): C 173.349 173.349 174.324 -0.975 RESID 6 (Y): CA 55.269 55.269 57.840 -2.571 RESID 6 (Y): CB 39.125 39.125 35.113 4.012 RESID 6 (Y): H 6.932 6.932 8.103 -1.171 RESID 7 (L): N 120.020 120.020 118.015 2.005 RESID 7 (L): HA 4.716 4.716 4.269 0.447 RESID 7 (L): C 176.112 176.112 176.842 -0.730 RESID 7 (L): CA 52.914 52.914 53.893 -0.979 RESID 7 (L): CB 43.100 43.100 43.095 0.005 RESID 7 (L): H 8.863 8.863 7.159 1.704 RESID 8 (T): N 106.336 106.336 113.035 -6.699 RESID 8 (T): HA 4.743 4.743 4.567 0.176 RESID 8 (T): C 177.172 177.172 173.388 3.784 RESID 8 (T): CA 59.716 59.716 60.841 -1.125 RESID 8 (T): CB 71.777 71.777 70.004 1.773 RESID 8 (T): H 7.412 7.412 8.074 -0.662 RESID 9 (V): N 122.980 122.980 125.344 -2.364 RESID 9 (V): HA 3.320 3.320 4.184 -0.864 RESID 9 (V): C 176.630 176.630 175.873 0.757 RESID 9 (V): CA 65.482 65.482 62.145 3.337 RESID 9 (V): CB 32.041 32.041 32.341 -0.300 RESID 9 (V): H 8.813 8.813 8.597 0.216 RESID 10 (G): N 115.127 115.127 115.020 0.107 RESID 10 (G): C 174.375 174.375 173.990 0.385 RESID 10 (G): CA 44.561 44.561 45.384 -0.823 RESID 10 (G): H 9.113 9.113 8.781 0.332 RESID 11 (T): N 117.514 117.514 115.749 1.765 RESID 11 (T): HA 5.156 5.156 4.536 0.620 RESID 11 (T): C 173.966 173.966 172.730 1.236 RESID 11 (T): CA 64.658 64.658 59.918 4.740 RESID 11 (T): CB 69.413 69.413 70.838 -1.425 RESID 11 (T): H 7.572 7.572 7.763 -0.191 RESID 12 (D): N 127.321 127.321 121.407 5.914 RESID 12 (D): HA 5.136 5.136 4.759 0.377 RESID 12 (D): C 173.250 173.250 175.722 -2.472 RESID 12 (D): CA 54.939 54.939 54.029 0.910 RESID 12 (D): CB 41.760 41.760 41.972 -0.212 RESID 12 (D): H 8.610 8.610 8.394 0.216 RESID 13 (V): N 115.580 115.580 118.254 -2.674 RESID 13 (V): HA 5.002 5.002 4.722 0.280 RESID 13 (V): C 174.516 174.516 173.882 0.634 RESID 13 (V): CA 58.807 58.807 59.683 -0.876 RESID 13 (V): CB 36.367 36.367 35.383 0.984 RESID 13 (V): H 8.766 8.766 8.584 0.182 RESID 14 (S): N 115.027 115.027 114.991 0.036 RESID 14 (S): HA 5.343 5.343 5.085 0.258 RESID 14 (S): C 173.422 173.422 173.228 0.194 RESID 14 (S): CA 57.514 57.514 56.878 0.636 RESID 14 (S): CB 64.921 64.921 65.657 -0.736 RESID 14 (S): H 8.811 8.811 8.061 0.750 RESID 15 (A): N 125.480 125.480 123.275 2.205 RESID 15 (A): HA 5.149 5.149 5.519 -0.370 RESID 15 (A): C 175.845 175.845 175.711 0.134 RESID 15 (A): CA 50.674 50.674 50.406 0.268 RESID 15 (A): CB 23.037 23.037 22.113 0.924 RESID 15 (A): H 9.245 9.245 8.708 0.537 RESID 16 (K): N 123.289 123.289 124.835 -1.546 RESID 16 (K): HA 4.058 4.058 4.873 -0.815 RESID 16 (K): C 175.747 175.747 175.245 0.502 RESID 16 (K): CA 56.763 56.763 55.217 1.546 RESID 16 (K): CB 32.022 32.022 32.925 -0.903 RESID 16 (K): H 8.784 8.784 8.074 0.710 RESID 17 (Y): N 127.536 127.536 124.075 3.461 RESID 17 (Y): HA 4.459 4.459 4.678 -0.219 RESID 17 (Y): C 175.738 175.738 175.693 0.045 RESID 17 (Y): CA 57.345 57.345 57.945 -0.600 RESID 17 (Y): CB 40.396 40.396 40.335 0.061 RESID 17 (Y): H 8.920 8.920 8.987 -0.067 RESID 18 (R): N 125.391 125.391 123.750 1.641 RESID 18 (R): HA 3.540 3.540 4.042 -0.502 RESID 18 (R): CA 56.973 56.973 56.335 0.638 RESID 18 (R): CB 27.470 27.470 29.024 -1.554 RESID 18 (R): H 8.862 8.862 9.209 -0.347 RESID 19 (G): N 103.803 103.803 102.636 1.167 RESID 19 (G): C 173.241 173.241 172.993 0.248 RESID 19 (G): CA 45.555 45.555 44.465 1.090 RESID 19 (G): H 8.421 8.421 8.110 0.311 RESID 20 (A): N 123.345 123.345 122.029 1.316 RESID 20 (A): HA 4.679 4.679 4.498 0.181 RESID 20 (A): C 175.925 175.925 175.174 0.751 RESID 20 (A): CA 50.596 50.596 50.855 -0.259 RESID 20 (A): CB 21.842 21.842 21.373 0.469 RESID 20 (A): H 7.628 7.628 6.894 0.734 RESID 21 (F): N 120.481 120.481 122.767 -2.286 RESID 21 (F): HA 4.683 4.683 4.905 -0.222 RESID 21 (F): C 176.534 176.534 175.955 0.579 RESID 21 (F): CA 59.640 59.640 56.928 2.712 RESID 21 (F): CB 39.526 39.526 38.642 0.884 RESID 21 (F): H 8.825 8.825 8.610 0.215 RESID 22 (C): N 123.407 123.407 125.590 -2.183 RESID 22 (C): HA 4.933 4.933 4.656 0.277 RESID 22 (C): C 173.442 173.442 173.914 -0.472 RESID 22 (C): CA 57.948 57.948 57.235 0.713 RESID 22 (C): CB 31.796 31.796 30.134 1.662 RESID 22 (C): H 9.190 9.190 9.240 -0.050 RESID 23 (E): N 122.584 122.584 128.476 -5.892 RESID 23 (E): HA 4.669 4.669 4.087 0.582 RESID 23 (E): C 175.777 175.777 174.655 1.122 RESID 23 (E): CA 57.336 57.336 57.625 -0.289 RESID 23 (E): CB 30.404 30.404 30.347 0.057 RESID 23 (E): H 8.859 8.859 8.684 0.175 RESID 24 (A): N 124.260 124.260 124.586 -0.326 RESID 24 (A): HA 4.774 4.774 4.980 -0.206 RESID 24 (A): C 175.597 175.597 174.917 0.680 RESID 24 (A): CA 50.732 50.732 51.355 -0.623 RESID 24 (A): CB 23.122 23.122 23.206 -0.084 RESID 24 (A): H 9.028 9.028 8.922 0.106 RESID 25 (K): N 117.881 117.881 119.971 -2.090 RESID 25 (K): HA 5.198 5.198 4.671 0.527 RESID 25 (K): C 177.312 177.312 176.127 1.185 RESID 25 (K): CA 54.473 54.473 53.956 0.517 RESID 25 (K): CB 36.623 36.623 34.883 1.740 RESID 25 (K): H 7.775 7.775 8.516 -0.741 RESID 26 (I): N 121.381 121.381 128.740 -7.359 RESID 26 (I): HA 3.931 3.931 3.814 0.117 RESID 26 (I): C 175.564 175.564 174.975 0.589 RESID 26 (I): CA 63.218 63.218 63.296 -0.078 RESID 26 (I): CB 37.161 37.161 36.904 0.257 RESID 26 (I): H 8.263 8.263 8.215 0.048 RESID 27 (K): N 133.622 133.622 127.009 6.613 RESID 27 (K): HA 4.507 4.507 4.445 0.062 RESID 27 (K): C 175.345 175.345 176.592 -1.247 RESID 27 (K): CA 57.910 57.910 56.796 1.114 RESID 27 (K): CB 35.390 35.390 35.259 0.131 RESID 27 (K): H 9.789 9.789 8.912 0.877 RESID 28 (T): N 111.411 111.411 115.792 -4.381 RESID 28 (T): HA 4.619 4.619 4.566 0.053 RESID 28 (T): C 172.160 172.160 172.650 -0.490 RESID 28 (T): CA 61.408 61.408 61.372 0.036 RESID 28 (T): CB 72.257 72.257 71.626 0.631 RESID 28 (T): H 7.752 7.752 7.998 -0.246 RESID 29 (V): N 124.542 124.542 122.188 2.354 RESID 29 (V): HA 4.519 4.519 4.401 0.118 RESID 29 (V): C 175.001 175.001 174.629 0.372 RESID 29 (V): CA 61.426 61.426 61.485 -0.059 RESID 29 (V): CB 35.360 35.360 34.496 0.864 RESID 29 (V): H 8.951 8.951 8.584 0.367 RESID 30 (K): N 130.131 130.131 128.228 1.903 RESID 30 (K): HA 4.634 4.634 4.598 0.036 RESID 30 (K): C 175.253 175.253 175.925 -0.672 RESID 30 (K): CA 54.549 54.549 54.381 0.168 RESID 30 (K): CB 32.410 32.410 32.818 -0.408 RESID 30 (K): H 8.570 8.570 8.699 -0.129 RESID 31 (R): N 127.465 127.465 128.250 -0.785 RESID 31 (R): HA 4.017 4.017 4.320 -0.303 RESID 31 (R): C 176.421 176.421 175.320 1.101 RESID 31 (R): CA 56.724 56.724 55.903 0.821 RESID 31 (R): CB 31.226 31.226 29.046 2.180 RESID 31 (R): H 8.595 8.595 8.898 -0.303 RESID 32 (L): N 131.059 131.059 119.026 12.033 RESID 32 (L): HA 4.359 4.359 4.018 0.341 RESID 32 (L): C 173.077 173.077 176.741 -3.664 RESID 32 (L): CA 56.637 56.637 56.075 0.562 RESID 32 (L): CB 43.333 43.333 40.126 3.207 RESID 32 (L): H 8.616 8.616 7.998 0.618 RESID 33 (V): N 127.121 127.121 122.111 5.010 RESID 33 (V): HA 4.791 4.791 4.445 0.346 RESID 33 (V): C 175.123 175.123 175.997 -0.874 RESID 33 (V): CA 60.656 60.656 60.812 -0.156 RESID 33 (V): CB 34.205 34.205 32.471 1.734 RESID 33 (V): H 9.038 9.038 8.175 0.863 RESID 34 (K): N 125.690 125.690 130.378 -4.688 RESID 34 (K): HA 4.660 4.660 4.662 -0.002 RESID 34 (K): C 175.669 175.669 175.792 -0.123 RESID 34 (K): CA 55.187 55.187 55.288 -0.101 RESID 34 (K): CB 33.157 33.157 31.750 1.407 RESID 34 (K): H 8.960 8.960 9.128 -0.168 RESID 35 (V): N 127.084 127.084 127.095 -0.011 RESID 35 (V): HA 4.491 4.491 4.367 0.124 RESID 35 (V): C 174.080 174.080 175.267 -1.187 RESID 35 (V): CA 61.135 61.135 62.168 -1.033 RESID 35 (V): CB 33.020 33.020 32.241 0.779 RESID 35 (V): H 9.319 9.319 9.217 0.102 RESID 36 (K): N 129.421 129.421 129.178 0.243 RESID 36 (K): HA 5.168 5.168 4.613 0.555 RESID 36 (K): C 176.206 176.206 175.668 0.538 RESID 36 (K): CA 55.380 55.380 55.966 -0.586 RESID 36 (K): CB 34.432 34.432 32.745 1.687 RESID 36 (K): H 8.975 8.975 9.077 -0.102 RESID 37 (V): N 120.090 120.090 122.109 -2.019 RESID 37 (V): HA 5.317 5.317 5.287 0.030 RESID 37 (V): C 173.716 173.716 174.014 -0.298 RESID 37 (V): CA 58.133 58.133 59.254 -1.121 RESID 37 (V): CB 35.047 35.047 35.058 -0.011 RESID 37 (V): H 9.242 9.242 9.166 0.076 RESID 38 (L): N 123.377 123.377 124.047 -0.670 RESID 38 (L): HA 4.953 4.953 5.173 -0.220 RESID 38 (L): C 177.236 177.236 175.479 1.757 RESID 38 (L): CA 53.150 53.150 52.669 0.481 RESID 38 (L): CB 43.907 43.907 44.011 -0.104 RESID 38 (L): H 8.949 8.949 8.868 0.081 RESID 39 (L): N 127.652 127.652 129.059 -1.407 RESID 39 (L): HA 4.376 4.376 4.153 0.223 RESID 39 (L): C 177.898 177.898 176.891 1.007 RESID 39 (L): CA 55.332 55.332 55.983 -0.651 RESID 39 (L): CB 40.695 40.695 41.897 -1.202 RESID 39 (L): H 9.341 9.341 8.863 0.478 RESID 40 (K): N 124.530 124.530 124.441 0.089 RESID 40 (K): HA 4.022 4.022 4.115 -0.093 RESID 40 (K): C 179.076 179.076 177.672 1.404 RESID 40 (K): CA 58.786 58.786 58.296 0.490 RESID 40 (K): CB 32.793 32.793 32.556 0.237 RESID 40 (K): H 8.173 8.173 8.762 -0.589 RESID 41 (Q): N 116.335 116.335 119.878 -3.543 RESID 41 (Q): HA 4.078 4.078 4.191 -0.113 RESID 41 (Q): C 177.007 177.007 177.223 -0.216 RESID 41 (Q): CA 58.678 58.678 58.317 0.361 RESID 41 (Q): CB 28.351 28.351 28.879 -0.528 RESID 41 (Q): H 9.138 9.138 8.091 1.047 RESID 42 (D): N 113.539 113.539 117.435 -3.896 RESID 42 (D): HA 4.683 4.683 4.665 0.018 RESID 42 (D): C 175.950 175.950 176.004 -0.054 RESID 42 (D): CA 53.303 53.303 54.118 -0.815 RESID 42 (D): CB 41.909 41.909 41.055 0.854 RESID 42 (D): H 7.208 7.208 8.407 -1.199 RESID 43 (N): N 115.502 115.502 115.512 -0.010 RESID 43 (N): HA 4.483 4.483 4.546 -0.063 RESID 43 (N): C 174.656 174.656 174.719 -0.063 RESID 43 (N): CA 54.722 54.722 54.684 0.038 RESID 43 (N): CB 38.143 38.143 37.135 1.008 RESID 43 (N): H 8.179 8.179 8.369 -0.190 RESID 44 (T): N 109.395 109.395 108.402 0.993 RESID 44 (T): HA 4.530 4.530 4.478 0.052 RESID 44 (T): C 173.736 173.736 173.373 0.363 RESID 44 (T): CA 61.091 61.091 60.440 0.651 RESID 44 (T): CB 71.334 71.334 71.221 0.113 RESID 44 (T): H 7.697 7.697 7.316 0.381 RESID 45 (T): N 114.476 114.476 114.531 -0.055 RESID 45 (T): HA 5.573 5.573 5.173 0.400 RESID 45 (T): C 175.019 175.019 173.383 1.636 RESID 45 (T): CA 60.827 60.827 61.149 -0.322 RESID 45 (T): CB 71.075 71.075 72.064 -0.989 RESID 45 (T): H 8.395 8.395 8.222 0.173 RESID 46 (Q): N 122.621 122.621 122.561 0.060 RESID 46 (Q): HA 4.631 4.631 4.674 -0.043 RESID 46 (Q): C 172.975 172.975 173.761 -0.786 RESID 46 (Q): CA 54.370 54.370 55.837 -1.467 RESID 46 (Q): CB 32.553 32.553 32.718 -0.165 RESID 46 (Q): H 8.816 8.816 9.123 -0.307 RESID 47 (L): N 125.035 125.035 127.122 -2.087 RESID 47 (L): HA 5.190 5.190 5.294 -0.104 RESID 47 (L): C 176.525 176.525 175.613 0.912 RESID 47 (L): CA 53.818 53.818 53.984 -0.166 RESID 47 (L): CB 43.173 43.173 43.385 -0.212 RESID 47 (L): H 8.578 8.578 8.611 -0.033 RESID 48 (V): N 120.214 120.214 122.543 -2.329 RESID 48 (V): HA 4.839 4.839 4.692 0.147 RESID 48 (V): C 174.721 174.721 174.189 0.532 RESID 48 (V): CA 58.835 58.835 59.354 -0.519 RESID 48 (V): CB 35.456 35.456 35.926 -0.470 RESID 48 (V): H 9.217 9.217 8.283 0.934 RESID 49 (Q): N 118.650 118.650 118.476 0.174 RESID 49 (Q): HA 5.185 5.185 4.431 0.754 RESID 49 (Q): C 177.905 177.905 176.723 1.182 RESID 49 (Q): CA 54.900 54.900 55.935 -1.035 RESID 49 (Q): CB 30.656 30.656 29.595 1.061 RESID 49 (Q): H 8.352 8.352 8.373 -0.021 RESID 50 (D): N 119.627 119.627 118.896 0.731 RESID 50 (D): HA 3.992 3.992 4.410 -0.418 RESID 50 (D): C 176.538 176.538 177.063 -0.525 RESID 50 (D): CA 57.977 57.977 56.569 1.408 RESID 50 (D): CB 40.901 40.901 40.518 0.383 RESID 50 (D): H 8.740 8.740 8.546 0.194 RESID 51 (D): N 116.688 116.688 117.645 -0.957 RESID 51 (D): HA 4.560 4.560 4.460 0.100 RESID 51 (D): C 177.172 177.172 177.692 -0.520 RESID 51 (D): CA 55.237 55.237 56.417 -1.180 RESID 51 (D): CB 39.358 39.358 41.169 -1.810 RESID 51 (D): H 8.275 8.275 8.389 -0.114 RESID 52 (Q): N 117.840 117.840 117.309 0.531 RESID 52 (Q): HA 4.450 4.450 4.257 0.193 RESID 52 (Q): C 174.622 174.622 176.244 -1.622 RESID 52 (Q): CA 55.221 55.221 57.215 -1.994 RESID 52 (Q): CB 29.899 29.899 29.721 0.178 RESID 52 (Q): H 8.115 8.115 7.956 0.159 RESID 53 (V): N 118.882 118.882 118.472 0.410 RESID 53 (V): HA 4.597 4.597 5.031 -0.434 RESID 53 (V): C 174.935 174.935 174.955 -0.020 RESID 53 (V): CA 61.655 61.655 60.940 0.715 RESID 53 (V): CB 33.940 33.940 34.355 -0.415 RESID 53 (V): H 7.610 7.610 7.363 0.247 RESID 54 (K): N 128.246 128.246 124.922 3.324 RESID 54 (K): HA 4.731 4.731 4.729 0.002 RESID 54 (K): C 175.345 175.345 175.577 -0.232 RESID 54 (K): CA 55.359 55.359 54.468 0.891 RESID 54 (K): CB 33.828 33.828 35.370 -1.542 RESID 54 (K): H 9.315 9.315 9.138 0.177 RESID 55 (G): N 116.407 116.407 108.996 7.411 RESID 55 (G): C 178.270 178.270 172.021 6.249 RESID 55 (G): CA 43.534 43.534 44.025 -0.491 RESID 55 (G): H 8.407 8.407 8.345 0.062 RESID 56 (P): HA 4.273 4.273 4.354 -0.081 RESID 56 (P): C 175.591 175.591 176.573 -0.982 RESID 56 (P): CA 62.441 62.441 62.907 -0.466 RESID 56 (P): CB 32.222 32.222 32.345 -0.123 RESID 57 (L): N 119.970 119.970 124.641 -4.671 RESID 57 (L): HA 4.270 4.270 4.461 -0.191 RESID 57 (L): C 175.091 175.091 175.753 -0.662 RESID 57 (L): CA 52.372 52.372 54.169 -1.797 RESID 57 (L): CB 39.873 39.873 40.978 -1.105 RESID 57 (L): H 8.168 8.168 8.387 -0.219 RESID 58 (R): N 123.115 123.115 123.164 -0.049 RESID 58 (R): HA 4.490 4.490 4.568 -0.078 RESID 58 (R): C 174.954 174.954 174.699 0.255 RESID 58 (R): CA 54.351 54.351 54.219 0.132 RESID 58 (R): CB 33.535 33.535 34.073 -0.538 RESID 58 (R): H 7.273 7.273 7.788 -0.515 RESID 59 (V): N 125.715 125.715 124.491 1.224 RESID 59 (V): HA 3.262 3.262 3.727 -0.465 RESID 59 (V): C 177.394 177.394 176.334 1.060 RESID 59 (V): CA 66.212 66.212 64.991 1.221 RESID 59 (V): CB 30.977 30.977 31.584 -0.607 RESID 59 (V): H 9.002 9.002 8.722 0.280 RESID 60 (G): N 116.635 116.635 115.791 0.844 RESID 60 (G): C 173.529 173.529 173.575 -0.046 RESID 60 (G): CA 44.744 44.744 44.612 0.132 RESID 60 (G): H 9.127 9.127 8.838 0.289 RESID 61 (A): N 122.930 122.930 122.854 0.076 RESID 61 (A): HA 4.298 4.298 4.698 -0.400 RESID 61 (A): C 176.220 176.220 176.216 0.004 RESID 61 (A): CA 52.556 52.556 50.355 2.201 RESID 61 (A): CB 20.509 20.509 20.949 -0.440 RESID 61 (A): H 7.979 7.979 8.388 -0.409 RESID 62 (I): N 120.945 120.945 121.376 -0.431 RESID 62 (I): HA 4.779 4.779 4.906 -0.127 RESID 62 (I): C 176.655 176.655 176.262 0.393 RESID 62 (I): CA 60.922 60.922 59.105 1.817 RESID 62 (I): CB 37.380 37.380 36.666 0.714 RESID 62 (I): H 8.031 8.031 8.422 -0.391 RESID 63 (V): N 121.115 121.115 124.364 -3.249 RESID 63 (V): HA 4.956 4.956 4.618 0.338 RESID 63 (V): C 174.534 174.534 174.060 0.474 RESID 63 (V): CA 58.974 58.974 58.826 0.148 RESID 63 (V): CB 35.771 35.771 34.381 1.390 RESID 63 (V): H 9.167 9.167 8.989 0.178 RESID 64 (E): N 117.558 117.558 119.519 -1.961 RESID 64 (E): HA 5.289 5.289 5.531 -0.242 RESID 64 (E): C 176.187 176.187 175.834 0.353 RESID 64 (E): CA 54.543 54.543 55.145 -0.602 RESID 64 (E): CB 33.620 33.620 32.803 0.816 RESID 64 (E): H 8.377 8.377 8.980 -0.603 RESID 65 (T): N 115.975 115.975 119.236 -3.261 RESID 65 (T): HA 5.450 5.450 5.055 0.395 RESID 65 (T): C 173.105 173.105 174.468 -1.363 RESID 65 (T): CA 59.430 59.430 60.310 -0.880 RESID 65 (T): CB 71.112 71.112 71.151 -0.039 RESID 65 (T): H 9.359 9.359 8.992 0.367 RESID 66 (R): N 127.021 127.021 126.850 0.171 RESID 66 (R): HA 4.152 4.152 3.384 0.768 RESID 66 (R): C 177.079 177.079 176.331 0.748 RESID 66 (R): CA 56.124 56.124 57.342 -1.218 RESID 66 (R): CB 30.922 30.922 30.600 0.322 RESID 66 (R): H 8.548 8.548 8.267 0.281 RESID 67 (T): N 117.840 117.840 114.921 2.919 RESID 67 (T): HA 4.632 4.632 4.664 -0.032 RESID 67 (T): C 177.214 177.214 175.857 1.357 RESID 67 (T): CA 60.808 60.808 59.746 1.062 RESID 67 (T): CB 70.595 70.595 71.686 -1.091 RESID 67 (T): H 8.534 8.534 8.496 0.038 RESID 68 (S): HA 3.956 3.956 4.194 -0.238 RESID 68 (S): C 175.134 175.134 175.060 0.074 RESID 68 (S): CA 61.543 61.543 61.288 0.255 RESID 68 (S): CB 62.934 62.934 62.973 -0.039 RESID 69 (D): N 118.728 118.728 119.577 -0.849 RESID 69 (D): HA 4.650 4.650 4.605 0.045 RESID 69 (D): C 177.078 177.078 176.818 0.260 RESID 69 (D): CA 53.419 53.419 54.128 -0.709 RESID 69 (D): CB 40.220 40.220 40.604 -0.384 RESID 69 (D): H 7.901 7.901 8.187 -0.286 RESID 70 (G): N 108.573 108.573 108.228 0.345 RESID 70 (G): C 174.047 174.047 174.985 -0.938 RESID 70 (G): CA 45.067 45.067 45.137 -0.070 RESID 70 (G): H 8.142 8.142 7.863 0.279 RESID 71 (S): N 117.024 117.024 116.257 0.767 RESID 71 (S): HA 4.469 4.469 4.699 -0.230 RESID 71 (S): C 173.326 173.326 173.380 -0.054 RESID 71 (S): CA 57.966 57.966 58.341 -0.375 RESID 71 (S): CB 64.150 64.150 64.724 -0.574 RESID 71 (S): H 7.995 7.995 7.699 0.296 RESID 72 (F): N 120.403 120.403 117.347 3.056 RESID 72 (F): HA 5.276 5.276 5.008 0.268 RESID 72 (F): C 176.392 176.392 175.605 0.787 RESID 72 (F): CA 57.829 57.829 57.414 0.415 RESID 72 (F): CB 41.489 41.489 42.465 -0.976 RESID 72 (F): H 8.827 8.827 8.369 0.458 RESID 73 (Q): N 119.800 119.800 119.697 0.103 RESID 73 (Q): HA 4.887 4.887 4.748 0.139 RESID 73 (Q): C 174.916 174.916 174.271 0.645 RESID 73 (Q): CA 53.657 53.657 54.495 -0.838 RESID 73 (Q): CB 32.657 32.657 33.783 -1.126 RESID 73 (Q): H 9.081 9.081 8.893 0.188 RESID 74 (E): N 122.621 122.621 125.012 -2.391 RESID 74 (E): HA 4.773 4.773 4.548 0.225 RESID 74 (E): C 176.401 176.401 175.184 1.217 RESID 74 (E): CA 57.412 57.412 57.463 -0.051 RESID 74 (E): CB 31.253 31.253 30.665 0.589 RESID 74 (E): H 8.825 8.825 8.830 -0.005 RESID 75 (A): N 127.763 127.763 126.824 0.939 RESID 75 (A): HA 5.175 5.175 4.769 0.406 RESID 75 (A): C 174.160 174.160 174.885 -0.725 RESID 75 (A): CA 50.978 50.978 50.972 0.006 RESID 75 (A): CB 24.503 24.503 22.742 1.761 RESID 75 (A): H 9.324 9.324 9.134 0.190 RESID 76 (I): N 118.335 118.335 117.757 0.578 RESID 76 (I): HA 5.222 5.222 5.099 0.123 RESID 76 (I): C 177.150 177.150 175.642 1.508 RESID 76 (I): CA 59.117 59.117 59.399 -0.282 RESID 76 (I): CB 41.890 41.890 41.484 0.406 RESID 76 (I): H 8.649 8.649 7.976 0.673 RESID 77 (I): N 124.619 124.619 122.603 2.016 RESID 77 (I): HA 4.098 4.098 4.356 -0.258 RESID 77 (I): C 176.739 176.739 175.960 0.779 RESID 77 (I): CA 63.987 63.987 61.935 2.052 RESID 77 (I): CB 37.024 37.024 38.762 -1.738 RESID 77 (I): H 8.349 8.349 9.006 -0.657 RESID 78 (S): N 126.780 126.780 123.855 2.925 RESID 78 (S): HA 4.699 4.699 4.625 0.074 RESID 78 (S): C 174.118 174.118 173.934 0.184 RESID 78 (S): CA 58.907 58.907 58.681 0.226 RESID 78 (S): CB 64.727 64.727 64.313 0.414 RESID 78 (S): H 9.710 9.710 9.234 0.476 RESID 79 (K): N 121.177 121.177 120.355 0.822 RESID 79 (K): HA 4.382 4.382 4.554 -0.172 RESID 79 (K): C 173.010 173.010 174.139 -1.129 RESID 79 (K): CA 56.673 56.673 56.236 0.437 RESID 79 (K): CB 36.865 36.865 36.501 0.364 RESID 79 (K): H 7.868 7.868 7.745 0.123 RESID 80 (L): N 125.102 125.102 122.032 3.070 RESID 80 (L): HA 5.026 5.026 4.902 0.124 RESID 80 (L): C 175.819 175.819 175.947 -0.128 RESID 80 (L): CA 54.106 54.106 54.754 -0.648 RESID 80 (L): CB 45.553 45.553 44.761 0.792 RESID 80 (L): H 8.692 8.692 8.527 0.165 RESID 81 (T): N 118.106 118.106 118.289 -0.183 RESID 81 (T): HA 4.546 4.546 4.573 -0.027 RESID 81 (T): C 173.018 173.018 174.170 -1.152 RESID 81 (T): CA 61.754 61.754 59.847 1.907 RESID 81 (T): CB 71.851 71.851 68.771 3.080 RESID 81 (T): H 8.750 8.750 9.036 -0.286 RESID 82 (D): N 126.599 126.599 125.438 1.161 RESID 82 (D): HA 4.840 4.840 4.558 0.282 RESID 82 (D): CA 54.829 54.829 53.771 1.058 RESID 82 (D): CB 39.634 39.634 41.514 -1.881 RESID 82 (D): H 9.339 9.339 8.371 0.968 RESID 83 (A): N 136.152 136.152 126.806 9.346 RESID 83 (A): HA 4.680 4.680 4.636 0.044 RESID 83 (A): C 176.560 176.560 177.026 -0.466 RESID 83 (A): CA 50.776 50.776 51.905 -1.129 RESID 83 (A): CB 18.906 18.906 20.202 -1.296 RESID 83 (A): H 9.113 9.113 7.986 1.127 RESID 84 (S): N 116.369 116.369 114.310 2.059 RESID 84 (S): HA 4.475 4.475 4.162 0.313 RESID 84 (S): C 173.808 173.808 172.935 0.873 RESID 84 (S): CA 59.766 59.766 59.835 -0.069 RESID 84 (S): CB 63.351 63.351 61.702 1.649 RESID 84 (S): H 8.317 8.317 8.592 -0.275 RESID 85 (W): N 119.723 119.723 115.979 3.744 RESID 85 (W): HA 4.799 4.799 4.730 0.069 RESID 85 (W): C 175.608 175.608 174.149 1.459 RESID 85 (W): CA 56.558 56.558 57.121 -0.563 RESID 85 (W): CB 31.865 31.865 32.486 -0.621 RESID 85 (W): H 8.077 8.077 7.273 0.804 RESID 86 (Y): N 124.309 124.309 117.516 6.793 RESID 86 (Y): HA 4.992 4.992 5.216 -0.224 RESID 86 (Y): CA 57.639 57.639 54.705 2.934 RESID 86 (Y): CB 40.742 40.742 40.067 0.675 RESID 86 (Y): H 9.610 9.610 8.831 0.779 RESID 87 (T): N 122.657 122.657 118.767 3.890 RESID 87 (T): HA 5.310 5.310 5.252 0.058 RESID 87 (T): C 174.290 174.290 174.464 -0.174 RESID 87 (T): CA 62.660 62.660 61.802 0.858 RESID 87 (T): CB 68.822 68.822 70.357 -1.535 RESID 87 (T): H 9.325 9.325 8.814 0.511 RESID 88 (V): N 123.613 123.613 122.061 1.552 RESID 88 (V): HA 5.083 5.083 4.931 0.152 RESID 88 (V): C 172.726 172.726 174.657 -1.931 RESID 88 (V): CA 58.071 58.071 59.514 -1.443 RESID 88 (V): CB 33.404 33.404 33.995 -0.591 RESID 88 (V): H 9.442 9.442 8.938 0.504 RESID 89 (V): N 119.286 119.286 116.689 2.597 RESID 89 (V): HA 4.918 4.918 4.578 0.340 RESID 89 (V): C 176.176 176.176 175.711 0.465 RESID 89 (V): CA 59.360 59.360 61.374 -2.014 RESID 89 (V): CB 34.782 34.782 34.837 -0.055 RESID 89 (V): H 8.435 8.435 8.080 0.355 RESID 90 (F): N 127.934 127.934 124.948 2.986 RESID 90 (F): HA 4.747 4.747 4.888 -0.141 RESID 90 (F): C 177.731 177.731 177.371 0.360 RESID 90 (F): CA 58.065 58.065 58.269 -0.204 RESID 90 (F): CB 40.317 40.317 40.144 0.173 RESID 90 (F): H 8.735 8.735 9.086 -0.351 RESID 91 (D): N 121.603 121.603 119.752 1.851 RESID 91 (D): HA 4.357 4.357 4.427 -0.070 RESID 91 (D): CA 57.471 57.471 56.526 0.945 RESID 91 (D): CB 40.659 40.659 41.113 -0.454 RESID 91 (D): H 9.276 9.276 8.955 0.321 RESID 92 (D): N 116.273 116.273 119.062 -2.789 RESID 92 (D): HA 4.574 4.574 4.646 -0.072 RESID 92 (D): C 177.618 177.618 176.533 1.085 RESID 92 (D): CA 53.476 53.476 54.903 -1.427 RESID 92 (D): CB 40.128 40.128 41.093 -0.965 RESID 92 (D): H 8.018 8.018 8.400 -0.382 RESID 93 (G): N 109.042 109.042 106.436 2.606 RESID 93 (G): C 174.406 174.406 173.149 1.257 RESID 93 (G): CA 45.053 45.053 44.649 0.404 RESID 93 (G): H 8.347 8.347 8.000 0.347 RESID 94 (D): N 123.182 123.182 121.252 1.930 RESID 94 (D): HA 4.702 4.702 4.729 -0.027 RESID 94 (D): C 174.620 174.620 175.263 -0.643 RESID 94 (D): CA 54.745 54.745 53.368 1.377 RESID 94 (D): CB 41.303 41.303 40.982 0.321 RESID 94 (D): H 8.274 8.274 8.327 -0.053 RESID 95 (E): N 118.149 118.149 123.318 -5.169 RESID 95 (E): HA 5.786 5.786 5.016 0.770 RESID 95 (E): C 177.640 177.640 175.660 1.980 RESID 95 (E): CA 54.231 54.231 55.175 -0.944 RESID 95 (E): CB 33.865 33.865 31.931 1.934 RESID 95 (E): H 8.387 8.387 8.566 -0.179 RESID 96 (R): N 119.834 119.834 121.684 -1.850 RESID 96 (R): HA 4.865 4.865 4.687 0.178 RESID 96 (R): C 174.721 174.721 174.131 0.590 RESID 96 (R): CA 54.026 54.026 54.789 -0.763 RESID 96 (R): CB 35.178 35.178 34.674 0.504 RESID 96 (R): H 8.519 8.519 8.587 -0.068 RESID 97 (T): N 120.385 120.385 117.545 2.840 RESID 97 (T): HA 5.441 5.441 5.097 0.344 RESID 97 (T): C 174.023 174.023 174.125 -0.102 RESID 97 (T): CA 62.804 62.804 61.646 1.158 RESID 97 (T): CB 69.487 69.487 69.353 0.134 RESID 97 (T): H 9.008 9.008 8.384 0.624 RESID 98 (L): N 128.226 128.226 123.412 4.814 RESID 98 (L): HA 5.190 5.190 5.447 -0.257 RESID 98 (L): C 175.844 175.844 175.273 0.571 RESID 98 (L): CA 53.907 53.907 53.221 0.687 RESID 98 (L): CB 47.907 47.907 45.947 1.960 RESID 98 (L): H 9.703 9.703 9.147 0.556 RESID 99 (R): N 118.418 118.418 118.797 -0.379 RESID 99 (R): HA 4.618 4.618 4.275 0.343 RESID 99 (R): C 178.108 178.108 176.814 1.294 RESID 99 (R): CA 53.416 53.416 54.727 -1.312 RESID 99 (R): CB 31.262 31.262 31.246 0.016 RESID 99 (R): H 8.681 8.681 9.020 -0.339 RESID 100 (R): N 120.566 120.566 121.991 -1.425 RESID 100 (R): HA 3.835 3.835 4.104 -0.269 RESID 100 (R): C 177.729 177.729 178.235 -0.506 RESID 100 (R): CA 57.899 57.899 60.053 -2.154 RESID 100 (R): CB 30.214 30.214 29.566 0.648 RESID 100 (R): H 9.952 9.952 8.073 1.879 RESID 101 (T): N 102.896 102.896 114.211 -11.315 RESID 101 (T): HA 4.283 4.283 3.957 0.326 RESID 101 (T): C 176.169 176.169 175.451 0.718 RESID 101 (T): CA 62.961 62.961 65.750 -2.789 RESID 101 (T): CB 68.563 68.563 68.513 0.050 RESID 101 (T): H 7.420 7.420 8.222 -0.802 RESID 102 (S): N 116.855 116.855 117.045 -0.190 RESID 102 (S): HA 4.762 4.762 5.000 -0.238 RESID 102 (S): C 171.856 171.856 172.712 -0.856 RESID 102 (S): CA 59.275 59.275 58.738 0.537 RESID 102 (S): CB 64.945 64.945 62.981 1.964 RESID 102 (S): H 7.882 7.882 8.326 -0.444 RESID 103 (L): N 119.286 119.286 119.618 -0.332 RESID 103 (L): HA 5.201 5.201 5.326 -0.125 RESID 103 (L): C 175.980 175.980 175.830 0.150 RESID 103 (L): CA 53.449 53.449 53.998 -0.549 RESID 103 (L): CB 44.727 44.727 46.454 -1.727 RESID 103 (L): H 7.947 7.947 7.691 0.256 RESID 104 (C): N 118.960 118.960 118.191 0.769 RESID 104 (C): HA 4.819 4.819 4.778 0.041 RESID 104 (C): C 174.284 174.284 174.767 -0.483 RESID 104 (C): CA 57.106 57.106 57.493 -0.388 RESID 104 (C): CB 29.803 29.803 28.649 1.154 RESID 104 (C): H 8.863 8.863 8.646 0.217 RESID 105 (L): N 125.715 125.715 119.377 6.338 RESID 105 (L): HA 4.404 4.404 3.892 0.512 RESID 105 (L): CA 55.000 55.000 56.506 -1.506 RESID 105 (L): CB 41.900 41.900 42.304 -0.404 RESID 105 (L): H 8.968 8.968 7.716 1.252 RESID 106 (K): HA 4.301 4.301 4.376 -0.075 RESID 106 (K): C 177.339 177.339 176.583 0.756 RESID 106 (K): CA 57.712 57.712 56.539 1.173 RESID 106 (K): CB 32.441 32.441 31.722 0.719 RESID 107 (G): N 111.957 111.957 109.486 2.471 RESID 107 (G): C 174.140 174.140 173.456 0.684 RESID 107 (G): CA 45.157 45.157 45.673 -0.516 RESID 107 (G): H 8.643 8.643 7.560 1.083 RESID 108 (E): N 120.090 120.090 118.702 1.388 RESID 108 (E): HA 4.318 4.318 4.037 0.281 RESID 108 (E): C 176.354 176.354 175.387 0.967 RESID 108 (E): CA 56.101 56.101 56.885 -0.784 RESID 108 (E): CB 30.579 30.579 30.428 0.151 RESID 108 (E): H 8.158 8.158 7.745 0.413 RESID 109 (R): N 122.003 122.003 120.871 1.132 RESID 109 (R): C 175.731 175.731 175.270 0.461 RESID 109 (R): CA 55.916 55.916 57.038 -1.122 RESID 109 (R): CB 30.635 30.635 31.056 -0.421 RESID 109 (R): H 8.510 8.510 8.600 -0.090 RESID 111 (F): HA 4.571 4.571 4.930 -0.359 RESID 111 (F): C 175.276 175.276 174.591 0.685 RESID 111 (F): CA 57.593 57.593 58.151 -0.559 RESID 111 (F): CB 39.744 39.744 40.914 -1.170 RESID 112 (A): N 125.996 125.996 122.571 3.425 RESID 112 (A): HA 4.303 4.303 4.143 0.160 RESID 112 (A): C 177.575 177.575 175.712 1.863 RESID 112 (A): CA 52.392 52.392 53.035 -0.643 RESID 112 (A): CB 19.520 19.520 18.503 1.017 RESID 112 (A): H 8.391 8.391 8.519 -0.128 RESID 113 (E): N 120.399 120.399 121.077 -0.678 RESID 113 (E): HA 4.266 4.266 4.563 -0.297 RESID 113 (E): C 176.686 176.686 175.728 0.958 RESID 113 (E): CA 56.857 56.857 56.875 -0.018 RESID 113 (E): CB 30.130 30.130 30.399 -0.270 RESID 113 (E): H 8.468 8.468 8.727 -0.259 RESID 114 (S): HA 4.353 4.353 4.609 -0.256 RESID 114 (S): C 174.525 174.525 174.695 -0.170 RESID 114 (S): CA 58.492 58.492 58.987 -0.495 RESID 114 (S): CB 63.942 63.942 63.714 0.228 RESID 115 (E): N 122.896 122.896 120.972 1.924 RESID 115 (E): HA 4.373 4.373 4.336 0.037 RESID 115 (E): C 176.533 176.533 175.571 0.962 RESID 115 (E): CA 56.720 56.720 57.007 -0.287 RESID 115 (E): CB 30.489 30.489 30.022 0.467 RESID 115 (E): H 8.501 8.501 8.119 0.382 RESID 116 (T): N 115.874 115.874 113.927 1.947 RESID 116 (T): HA 4.345 4.345 4.035 0.310 RESID 116 (T): C 174.303 174.303 173.923 0.380 RESID 116 (T): CA 61.908 61.908 62.302 -0.394 RESID 116 (T): CB 69.782 69.782 68.445 1.337 RESID 116 (T): H 8.304 8.304 8.432 -0.128 RESID 117 (L): N 125.712 125.712 123.402 2.310 RESID 117 (L): HA 4.360 4.360 4.198 0.162 RESID 117 (L): C 176.245 176.245 177.644 -1.399 RESID 117 (L): CA 54.957 54.957 55.479 -0.522 RESID 117 (L): CB 42.448 42.448 42.447 0.001 RESID 117 (L): H 8.453 8.453 8.160 0.293 N HA C CA CB H RESID 3 (E): 2.168 0.036 ----- 0.126 0.342 0.063 RESID 4 (P): ----- 0.255 ----- -0.640 0.259 ----- RESID 5 (A): ----- 0.139 -0.361 2.970 0.552 ----- RESID 6 (Y): -6.734 0.630 -0.975 -2.571 4.012 -1.171 RESID 7 (L): 2.005 0.447 -0.730 -0.979 0.005 1.704 RESID 8 (T): -6.699 0.176 3.784 -1.125 1.773 -0.662 RESID 9 (V): -2.364 -0.864 0.757 3.337 -0.300 0.216 RESID 10 (G): 0.107 ----- 0.385 -0.823 ----- 0.332 RESID 11 (T): 1.765 0.620 1.236 4.740 -1.425 -0.191 RESID 12 (D): 5.914 0.377 -2.472 0.910 -0.212 0.216 RESID 13 (V): -2.674 0.280 0.634 -0.876 0.984 0.182 RESID 14 (S): 0.036 0.258 0.194 0.636 -0.736 0.750 RESID 15 (A): 2.205 -0.370 0.134 0.268 0.924 0.537 RESID 16 (K): -1.546 -0.815 0.502 1.546 -0.903 0.710 RESID 17 (Y): 3.461 -0.219 0.045 -0.600 0.061 -0.067 RESID 18 (R): 1.641 -0.502 ----- 0.638 -1.554 -0.347 RESID 19 (G): 1.167 ----- 0.248 1.090 ----- 0.311 RESID 20 (A): 1.316 0.181 0.751 -0.259 0.469 0.734 RESID 21 (F): -2.286 -0.222 0.579 2.712 0.884 0.215 RESID 22 (C): -2.183 0.277 -0.472 0.713 1.662 -0.050 RESID 23 (E): -5.892 0.582 1.122 -0.289 0.057 0.175 RESID 24 (A): -0.326 -0.206 0.680 -0.623 -0.084 0.106 RESID 25 (K): -2.090 0.527 1.185 0.517 1.740 -0.741 RESID 26 (I): -7.359 0.117 0.589 -0.078 0.257 0.048 RESID 27 (K): 6.613 0.062 -1.247 1.114 0.131 0.877 RESID 28 (T): -4.381 0.053 -0.490 0.036 0.631 -0.246 RESID 29 (V): 2.354 0.118 0.372 -0.059 0.864 0.367 RESID 30 (K): 1.903 0.036 -0.672 0.168 -0.408 -0.129 RESID 31 (R): -0.785 -0.303 1.101 0.821 2.180 -0.303 RESID 32 (L): 12.033 0.341 -3.664 0.562 3.207 0.618 RESID 33 (V): 5.010 0.346 -0.874 -0.156 1.734 0.863 RESID 34 (K): -4.688 -0.002 -0.123 -0.101 1.407 -0.168 RESID 35 (V): -0.011 0.124 -1.187 -1.033 0.779 0.102 RESID 36 (K): 0.243 0.555 0.538 -0.586 1.687 -0.102 RESID 37 (V): -2.019 0.030 -0.298 -1.121 -0.011 0.076 RESID 38 (L): -0.670 -0.220 1.757 0.481 -0.104 0.081 RESID 39 (L): -1.407 0.223 1.007 -0.651 -1.202 0.478 RESID 40 (K): 0.089 -0.093 1.404 0.490 0.237 -0.589 RESID 41 (Q): -3.543 -0.113 -0.216 0.361 -0.528 1.047 RESID 42 (D): -3.896 0.018 -0.054 -0.815 0.854 -1.199 RESID 43 (N): -0.010 -0.063 -0.063 0.038 1.008 -0.190 RESID 44 (T): 0.993 0.052 0.363 0.651 0.113 0.381 RESID 45 (T): -0.055 0.400 1.636 -0.322 -0.989 0.173 RESID 46 (Q): 0.060 -0.043 -0.786 -1.467 -0.165 -0.307 RESID 47 (L): -2.087 -0.104 0.912 -0.166 -0.212 -0.033 RESID 48 (V): -2.329 0.147 0.532 -0.519 -0.470 0.934 RESID 49 (Q): 0.174 0.754 1.182 -1.035 1.061 -0.021 RESID 50 (D): 0.731 -0.418 -0.525 1.408 0.383 0.194 RESID 51 (D): -0.957 0.100 -0.520 -1.180 -1.810 -0.114 RESID 52 (Q): 0.531 0.193 -1.622 -1.994 0.178 0.159 RESID 53 (V): 0.410 -0.434 -0.020 0.715 -0.415 0.247 RESID 54 (K): 3.324 0.002 -0.232 0.891 -1.542 0.177 RESID 55 (G): 7.411 ----- 6.249 -0.491 ----- 0.062 RESID 56 (P): ----- -0.081 -0.982 -0.466 -0.123 ----- RESID 57 (L): -4.671 -0.191 -0.662 -1.797 -1.105 -0.219 RESID 58 (R): -0.049 -0.078 0.255 0.132 -0.538 -0.515 RESID 59 (V): 1.224 -0.465 1.060 1.221 -0.607 0.280 RESID 60 (G): 0.844 ----- -0.046 0.132 ----- 0.289 RESID 61 (A): 0.076 -0.400 0.004 2.201 -0.440 -0.409 RESID 62 (I): -0.431 -0.127 0.393 1.817 0.714 -0.391 RESID 63 (V): -3.249 0.338 0.474 0.148 1.390 0.178 RESID 64 (E): -1.961 -0.242 0.353 -0.602 0.816 -0.603 RESID 65 (T): -3.261 0.395 -1.363 -0.880 -0.039 0.367 RESID 66 (R): 0.171 0.768 0.748 -1.218 0.322 0.281 RESID 67 (T): 2.919 -0.032 1.357 1.062 -1.091 0.038 RESID 68 (S): ----- -0.238 0.074 0.255 -0.039 ----- RESID 69 (D): -0.849 0.045 0.260 -0.709 -0.384 -0.286 RESID 70 (G): 0.345 ----- -0.938 -0.070 ----- 0.279 RESID 71 (S): 0.767 -0.230 -0.054 -0.375 -0.574 0.296 RESID 72 (F): 3.056 0.268 0.787 0.415 -0.976 0.458 RESID 73 (Q): 0.103 0.139 0.645 -0.838 -1.126 0.188 RESID 74 (E): -2.391 0.225 1.217 -0.051 0.589 -0.005 RESID 75 (A): 0.939 0.406 -0.725 0.006 1.761 0.190 RESID 76 (I): 0.578 0.123 1.508 -0.282 0.406 0.673 RESID 77 (I): 2.016 -0.258 0.779 2.052 -1.738 -0.657 RESID 78 (S): 2.925 0.074 0.184 0.226 0.414 0.476 RESID 79 (K): 0.822 -0.172 -1.129 0.437 0.364 0.123 RESID 80 (L): 3.070 0.124 -0.128 -0.648 0.792 0.165 RESID 81 (T): -0.183 -0.027 -1.152 1.907 3.080 -0.286 RESID 82 (D): 1.161 0.282 ----- 1.058 -1.881 0.968 RESID 83 (A): 9.346 0.044 -0.466 -1.129 -1.296 1.127 RESID 84 (S): 2.059 0.313 0.873 -0.069 1.649 -0.275 RESID 85 (W): 3.744 0.069 1.459 -0.563 -0.621 0.804 RESID 86 (Y): 6.793 -0.224 ----- 2.934 0.675 0.779 RESID 87 (T): 3.890 0.058 -0.174 0.858 -1.535 0.511 RESID 88 (V): 1.552 0.152 -1.931 -1.443 -0.591 0.504 RESID 89 (V): 2.597 0.340 0.465 -2.014 -0.055 0.355 RESID 90 (F): 2.986 -0.141 0.360 -0.204 0.173 -0.351 RESID 91 (D): 1.851 -0.070 ----- 0.945 -0.454 0.321 RESID 92 (D): -2.789 -0.072 1.085 -1.427 -0.965 -0.382 RESID 93 (G): 2.606 ----- 1.257 0.404 ----- 0.347 RESID 94 (D): 1.930 -0.027 -0.643 1.377 0.321 -0.053 RESID 95 (E): -5.169 0.770 1.980 -0.944 1.934 -0.179 RESID 96 (R): -1.850 0.178 0.590 -0.763 0.504 -0.068 RESID 97 (T): 2.840 0.344 -0.102 1.158 0.134 0.624 RESID 98 (L): 4.814 -0.257 0.571 0.687 1.960 0.556 RESID 99 (R): -0.379 0.343 1.294 -1.312 0.016 -0.339 RESID 100 (R): -1.425 -0.269 -0.506 -2.154 0.648 1.879 RESID 101 (T): -11.315 0.326 0.718 -2.789 0.050 -0.802 RESID 102 (S): -0.190 -0.238 -0.856 0.537 1.964 -0.444 RESID 103 (L): -0.332 -0.125 0.150 -0.549 -1.727 0.256 RESID 104 (C): 0.769 0.041 -0.483 -0.388 1.154 0.217 RESID 105 (L): 6.338 0.512 ----- -1.506 -0.404 1.252 RESID 106 (K): ----- -0.075 0.756 1.173 0.719 ----- RESID 107 (G): 2.471 ----- 0.684 -0.516 ----- 1.083 RESID 108 (E): 1.388 0.281 0.967 -0.784 0.151 0.413 RESID 109 (R): 1.132 ----- 0.461 -1.122 -0.421 -0.090 RESID 111 (F): ----- -0.359 0.685 -0.559 -1.170 ----- RESID 112 (A): 3.425 0.160 1.863 -0.643 1.017 -0.128 RESID 113 (E): -0.678 -0.297 0.958 -0.018 -0.270 -0.259 RESID 114 (S): ----- -0.256 -0.170 -0.495 0.228 ----- RESID 115 (E): 1.924 0.037 0.962 -0.287 0.467 0.382 RESID 116 (T): 1.947 0.310 0.380 -0.394 1.337 -0.128 RESID 117 (L): 2.310 0.162 -1.399 -0.522 0.001 0.293 DATA CS_STAT_INFO N RMS: 3.374 ppm Count: 108 Average Difference: -0.412 +/- 3.364 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 119 Average Difference: -0.084 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 108 Average Difference: -0.250 +/- 1.153 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 115 Average Difference: 0.002 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.107 ppm Count: 108 Average Difference: -0.207 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 108 Average Difference: -0.152 +/- 0.515 ppm