For BMRB entry 17482: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 4.652 -0.106 RESID 2 (S): CA 58.499 58.499 58.427 0.072 RESID 2 (S): CB 64.011 64.011 65.034 -1.023 RESID 3 (D): HA 4.602 4.602 4.847 -0.245 RESID 3 (D): C 176.010 176.010 174.395 1.615 RESID 3 (D): CA 54.736 54.736 54.853 -0.117 RESID 3 (D): CB 41.269 41.269 41.554 -0.285 RESID 4 (A): N 123.253 123.253 124.792 -1.539 RESID 4 (A): HA 4.326 4.326 5.054 -0.728 RESID 4 (A): C 178.097 178.097 176.680 1.417 RESID 4 (A): CA 52.847 52.847 51.803 1.044 RESID 4 (A): CB 19.323 19.323 19.908 -0.585 RESID 4 (A): H 8.095 8.095 8.489 -0.394 RESID 5 (G): N 107.651 107.651 108.217 -0.566 RESID 5 (G): C 174.828 174.828 174.252 0.576 RESID 5 (G): CA 45.448 45.448 45.419 0.029 RESID 5 (G): H 8.167 8.167 8.762 -0.595 RESID 6 (R): N 120.230 120.230 122.541 -2.311 RESID 6 (R): HA 4.349 4.349 4.556 -0.207 RESID 6 (R): C 176.562 176.562 176.339 0.223 RESID 6 (R): CA 56.399 56.399 55.216 1.183 RESID 6 (R): CB 30.831 30.831 32.757 -1.926 RESID 6 (R): H 8.060 8.060 8.276 -0.216 RESID 7 (K): N 121.076 121.076 120.175 0.901 RESID 7 (K): HA 4.257 4.257 4.487 -0.230 RESID 7 (K): C 177.010 177.010 178.457 -1.447 RESID 7 (K): CA 56.920 56.920 56.040 0.880 RESID 7 (K): CB 32.831 32.831 32.786 0.045 RESID 7 (K): H 8.181 8.181 8.366 -0.185 RESID 8 (G): N 108.196 108.196 109.273 -1.077 RESID 8 (G): C 174.828 174.828 175.981 -1.153 RESID 8 (G): CA 45.829 45.829 46.869 -1.040 RESID 8 (G): H 8.141 8.141 8.540 -0.399 RESID 9 (F): N 120.374 120.374 122.082 -1.708 RESID 9 (F): HA 4.392 4.392 4.344 0.048 RESID 9 (F): C 176.898 176.898 177.254 -0.356 RESID 9 (F): CA 59.980 59.980 59.294 0.687 RESID 9 (F): CB 39.553 39.553 39.144 0.409 RESID 9 (F): H 8.072 8.072 8.264 -0.192 RESID 10 (G): N 107.944 107.944 107.791 0.153 RESID 10 (G): C 175.441 175.441 175.728 -0.287 RESID 10 (G): CA 46.822 46.822 47.685 -0.863 RESID 10 (G): H 8.431 8.431 8.544 -0.113 RESID 11 (E): N 121.098 121.098 122.086 -0.988 RESID 11 (E): HA 4.100 4.100 4.000 0.100 RESID 11 (E): C 175.234 175.234 179.179 -3.945 RESID 11 (E): CA 58.971 58.971 59.855 -0.884 RESID 11 (E): CB 29.898 29.898 29.355 0.543 RESID 11 (E): H 8.003 8.003 8.199 -0.196 RESID 12 (K): N 119.103 119.103 118.208 0.895 RESID 12 (K): HA 4.144 4.144 3.988 0.156 RESID 12 (K): C 178.520 178.520 179.083 -0.563 RESID 12 (K): CA 58.337 58.337 59.284 -0.947 RESID 12 (K): CB 32.394 32.394 32.152 0.242 RESID 12 (K): H 7.930 7.930 7.363 0.567 RESID 13 (A): N 121.534 121.534 122.614 -1.080 RESID 13 (A): HA 4.011 4.011 4.094 -0.083 RESID 13 (A): C 178.364 178.364 180.035 -1.671 RESID 13 (A): CA 54.728 54.728 55.320 -0.592 RESID 13 (A): CB 18.460 18.460 18.090 0.370 RESID 13 (A): H 8.216 8.216 8.603 -0.387 RESID 14 (S): N 111.263 111.263 112.430 -1.167 RESID 14 (S): HA 4.114 4.114 4.209 -0.095 RESID 14 (S): C 176.148 176.148 176.890 -0.742 RESID 14 (S): CA 61.159 61.159 61.533 -0.374 RESID 14 (S): CB 63.250 63.250 62.855 0.395 RESID 14 (S): H 8.000 8.000 8.201 -0.201 RESID 15 (E): N 119.902 119.902 120.360 -0.458 RESID 15 (E): HA 4.166 4.166 4.131 0.035 RESID 15 (E): C 177.493 177.493 177.514 -0.021 RESID 15 (E): CA 58.013 58.013 58.817 -0.804 RESID 15 (E): CB 29.941 29.941 29.685 0.256 RESID 15 (E): H 7.724 7.724 7.409 0.316 RESID 16 (A): N 120.687 120.687 121.454 -0.767 RESID 16 (A): HA 4.261 4.261 4.091 0.170 RESID 16 (A): C 177.933 177.933 180.035 -2.102 RESID 16 (A): CA 53.775 53.775 54.944 -1.169 RESID 16 (A): CB 19.544 19.544 18.907 0.637 RESID 16 (A): H 7.726 7.726 8.005 -0.279 RESID 17 (L): N 116.559 116.559 115.867 0.692 RESID 17 (L): HA 4.359 4.359 4.149 0.210 RESID 17 (L): C 176.277 176.277 177.637 -1.360 RESID 17 (L): CA 54.934 54.934 57.103 -2.169 RESID 17 (L): CB 42.564 42.564 41.629 0.935 RESID 17 (L): H 7.634 7.634 7.576 0.058 RESID 18 (K): N 120.269 120.269 119.110 1.159 RESID 18 (K): HA 4.567 4.567 4.468 0.099 RESID 18 (K): CA 54.489 54.489 54.412 0.077 RESID 18 (K): CB 32.520 32.520 32.399 0.121 RESID 18 (K): H 7.761 7.761 7.467 0.294 RESID 19 (P): HA 4.443 4.443 4.535 -0.092 RESID 19 (P): C 176.984 176.984 176.088 0.896 RESID 19 (P): CA 63.833 63.833 62.684 1.149 RESID 19 (P): CB 32.247 32.247 30.641 1.606 RESID 20 (D): N 119.103 119.103 123.863 -4.760 RESID 20 (D): HA 4.602 4.602 4.415 0.187 RESID 20 (D): C 176.639 176.639 176.688 -0.049 RESID 20 (D): CA 54.497 54.497 55.333 -0.836 RESID 20 (D): CB 41.231 41.231 41.651 -0.420 RESID 20 (D): H 8.383 8.383 8.140 0.243 RESID 21 (S): N 115.970 115.970 115.017 0.953 RESID 21 (S): HA 4.376 4.376 4.278 0.098 RESID 21 (S): C 174.889 174.889 174.982 -0.093 RESID 21 (S): CA 59.093 59.093 58.782 0.311 RESID 21 (S): CB 63.860 63.860 63.126 0.734 RESID 21 (S): H 8.054 8.054 8.237 -0.183 RESID 22 (Q): N 120.766 120.766 120.346 0.420 RESID 22 (Q): HA 4.278 4.278 4.139 0.139 RESID 22 (Q): C 175.984 175.984 175.643 0.341 RESID 22 (Q): CA 56.739 56.739 57.601 -0.862 RESID 22 (Q): CB 29.191 29.191 28.982 0.209 RESID 22 (Q): H 8.452 8.452 8.554 -0.102 RESID 23 (K): N 120.410 120.410 118.019 2.391 RESID 23 (K): HA 4.337 4.337 4.106 0.231 RESID 23 (K): C 176.191 176.191 177.595 -1.404 RESID 23 (K): CA 56.208 56.208 57.145 -0.937 RESID 23 (K): CB 33.736 33.736 32.457 1.279 RESID 23 (K): H 7.935 7.935 8.155 -0.220 RESID 24 (S): N 117.302 117.302 115.008 2.294 RESID 24 (S): HA 4.492 4.492 4.410 0.082 RESID 24 (S): C 175.717 175.717 175.935 -0.218 RESID 24 (S): CA 58.145 58.145 60.144 -1.999 RESID 24 (S): CB 63.815 63.815 63.030 0.785 RESID 24 (S): H 8.365 8.365 8.721 -0.356 RESID 25 (Y): N 121.904 121.904 121.696 0.208 RESID 25 (Y): HA 4.382 4.382 4.121 0.261 RESID 25 (Y): C 177.752 177.752 176.790 0.962 RESID 25 (Y): CA 60.945 60.945 61.374 -0.429 RESID 25 (Y): CB 37.821 37.821 37.880 -0.059 RESID 25 (Y): H 8.205 8.205 8.332 -0.127 RESID 26 (A): N 121.123 121.123 121.073 0.050 RESID 26 (A): HA 4.057 4.057 3.940 0.117 RESID 26 (A): C 179.037 179.037 179.878 -0.841 RESID 26 (A): CA 55.537 55.537 55.437 0.100 RESID 26 (A): CB 18.474 18.474 18.057 0.417 RESID 26 (A): H 8.233 8.233 7.798 0.435 RESID 27 (E): N 117.313 117.313 118.264 -0.951 RESID 27 (E): HA 4.017 4.017 4.096 -0.079 RESID 27 (E): C 179.166 179.166 179.015 0.151 RESID 27 (E): CA 59.478 59.478 59.117 0.361 RESID 27 (E): CB 29.866 29.866 29.692 0.174 RESID 27 (E): H 7.922 7.922 7.901 0.021 RESID 28 (Q): N 118.602 118.602 119.399 -0.797 RESID 28 (Q): HA 4.188 4.188 3.965 0.223 RESID 28 (Q): C 179.132 179.132 178.965 0.167 RESID 28 (Q): CA 58.845 58.845 58.838 0.007 RESID 28 (Q): CB 29.382 29.382 28.498 0.884 RESID 28 (Q): H 8.179 8.179 7.687 0.492 RESID 29 (G): N 107.984 107.984 107.082 0.902 RESID 29 (G): C 174.518 174.518 175.737 -1.219 RESID 29 (G): CA 47.586 47.586 46.790 0.796 RESID 29 (G): H 8.804 8.804 8.704 0.100 RESID 30 (K): N 121.339 121.339 122.126 -0.787 RESID 30 (K): HA 3.961 3.961 3.901 0.060 RESID 30 (K): C 178.925 178.925 179.187 -0.262 RESID 30 (K): CA 60.400 60.400 60.196 0.204 RESID 30 (K): CB 32.427 32.427 32.247 0.180 RESID 30 (K): H 8.406 8.406 7.505 0.901 RESID 31 (E): N 119.880 119.880 118.470 1.410 RESID 31 (E): HA 4.040 4.040 4.016 0.024 RESID 31 (E): C 177.761 177.761 179.009 -1.248 RESID 31 (E): CA 59.531 59.531 59.386 0.145 RESID 31 (E): CB 29.531 29.531 29.483 0.048 RESID 31 (E): H 8.090 8.090 8.193 -0.103 RESID 32 (Y): N 119.786 119.786 121.024 -1.238 RESID 32 (Y): HA 4.271 4.271 4.166 0.105 RESID 32 (Y): C 178.054 178.054 177.745 0.309 RESID 32 (Y): CA 61.720 61.720 62.083 -0.363 RESID 32 (Y): CB 38.931 38.931 38.354 0.577 RESID 32 (Y): H 8.052 8.052 7.743 0.309 RESID 33 (I): N 116.856 116.856 118.258 -1.402 RESID 33 (I): HA 3.792 3.792 3.669 0.123 RESID 33 (I): C 177.519 177.519 178.005 -0.486 RESID 33 (I): CA 64.019 64.019 65.484 -1.465 RESID 33 (I): CB 38.111 38.111 37.668 0.443 RESID 33 (I): H 8.249 8.249 7.878 0.371 RESID 34 (T): N 114.203 114.203 114.804 -0.601 RESID 34 (T): HA 3.934 3.934 3.896 0.038 RESID 34 (T): C 176.579 176.579 176.611 -0.032 RESID 34 (T): CA 66.459 66.459 67.394 -0.935 RESID 34 (T): CB 68.845 68.845 68.578 0.267 RESID 34 (T): H 8.254 8.254 7.859 0.395 RESID 35 (D): N 121.116 121.116 119.656 1.460 RESID 35 (D): HA 4.496 4.496 4.495 0.001 RESID 35 (D): C 177.933 177.933 178.163 -0.230 RESID 35 (D): CA 57.062 57.062 56.674 0.388 RESID 35 (D): CB 41.828 41.828 40.816 1.012 RESID 35 (D): H 7.880 7.880 7.868 0.012 RESID 36 (K): N 116.457 116.457 119.903 -3.446 RESID 36 (K): HA 4.157 4.157 3.967 0.190 RESID 36 (K): C 177.968 177.968 178.632 -0.664 RESID 36 (K): CA 56.871 56.871 58.909 -2.038 RESID 36 (K): CB 31.913 31.913 32.230 -0.317 RESID 36 (K): H 7.677 7.677 7.805 -0.128 RESID 37 (A): N 121.588 121.588 121.077 0.511 RESID 37 (A): HA 4.005 4.005 4.071 -0.066 RESID 37 (A): C 178.795 178.795 179.943 -1.148 RESID 37 (A): CA 55.331 55.331 54.919 0.412 RESID 37 (A): CB 18.474 18.474 18.170 0.304 RESID 37 (A): H 8.296 8.296 8.209 0.087 RESID 38 (D): N 116.490 116.490 118.275 -1.785 RESID 38 (D): HA 4.409 4.409 4.478 -0.069 RESID 38 (D): C 178.347 178.347 178.363 -0.016 RESID 38 (D): CA 56.729 56.729 57.517 -0.788 RESID 38 (D): CB 41.048 41.048 41.130 -0.082 RESID 38 (D): H 8.046 8.046 7.640 0.406 RESID 39 (K): N 118.627 118.627 121.188 -2.561 RESID 39 (K): HA 4.148 4.148 4.295 -0.147 RESID 39 (K): C 178.588 178.588 178.979 -0.391 RESID 39 (K): CA 58.226 58.226 59.463 -1.237 RESID 39 (K): CB 32.657 32.657 32.684 -0.027 RESID 39 (K): H 7.757 7.757 7.395 0.362 RESID 40 (V): N 116.146 116.146 118.627 -2.481 RESID 40 (V): HA 3.909 3.909 3.728 0.181 RESID 40 (V): C 176.683 176.683 176.659 0.024 RESID 40 (V): CA 64.408 64.408 65.630 -1.222 RESID 40 (V): CB 32.334 32.334 31.752 0.582 RESID 40 (V): H 7.792 7.792 8.204 -0.412 RESID 41 (A): N 122.561 122.561 120.690 1.871 RESID 41 (A): HA 4.123 4.123 4.255 -0.132 RESID 41 (A): C 179.106 179.106 180.109 -1.003 RESID 41 (A): CA 54.529 54.529 54.415 0.114 RESID 41 (A): CB 18.601 18.601 18.893 -0.292 RESID 41 (A): H 8.094 8.094 7.441 0.653 RESID 42 (G): N 105.072 105.072 106.937 -1.865 RESID 42 (G): C 174.941 174.941 175.978 -1.037 RESID 42 (G): CA 46.027 46.027 46.713 -0.686 RESID 42 (G): H 8.044 8.044 8.340 -0.296 RESID 43 (K): N 119.123 119.123 119.217 -0.094 RESID 43 (K): HA 4.341 4.341 4.149 0.192 RESID 43 (K): C 176.631 176.631 177.274 -0.643 RESID 43 (K): CA 56.797 56.797 56.462 0.335 RESID 43 (K): CB 33.396 33.396 32.495 0.901 RESID 43 (K): H 7.834 7.834 8.000 -0.166 RESID 44 (V): N 116.413 116.413 120.544 -4.131 RESID 44 (V): HA 4.146 4.146 3.956 0.190 RESID 44 (V): C 175.018 175.018 175.243 -0.225 RESID 44 (V): CA 62.331 62.331 62.646 -0.315 RESID 44 (V): CB 32.641 32.641 32.437 0.204 RESID 44 (V): H 7.650 7.650 7.317 0.333 RESID 45 (Q): N 122.078 122.078 123.535 -1.457 RESID 45 (Q): HA 4.659 4.659 4.642 0.017 RESID 45 (Q): CA 53.664 53.664 53.764 -0.100 RESID 45 (Q): CB 29.329 29.329 28.220 1.109 RESID 45 (Q): H 8.154 8.154 8.406 -0.252 RESID 46 (P): HA 4.433 4.433 4.480 -0.047 RESID 46 (P): C 177.329 177.329 177.167 0.162 RESID 46 (P): CA 63.754 63.754 62.403 1.351 RESID 46 (P): CB 32.231 32.231 32.537 -0.306 RESID 47 (E): N 119.456 119.456 117.429 2.027 RESID 47 (E): HA 4.211 4.211 4.120 0.091 RESID 47 (E): C 176.484 176.484 176.041 0.443 RESID 47 (E): CA 57.468 57.468 57.881 -0.413 RESID 47 (E): CB 30.329 30.329 29.772 0.557 RESID 47 (E): H 8.491 8.491 8.378 0.113 RESID 48 (D): N 119.108 119.108 117.852 1.256 RESID 48 (D): HA 4.585 4.585 4.804 -0.219 RESID 48 (D): C 175.863 175.863 174.732 1.131 RESID 48 (D): CA 54.579 54.579 54.262 0.317 RESID 48 (D): CB 41.131 41.131 41.584 -0.453 RESID 48 (D): H 8.137 8.137 7.828 0.309 RESID 49 (N): N 117.714 117.714 120.684 -2.970 RESID 49 (N): HA 4.665 4.665 4.785 -0.120 RESID 49 (N): C 174.975 174.975 173.341 1.634 RESID 49 (N): CA 53.728 53.728 53.920 -0.192 RESID 49 (N): CB 39.131 39.131 39.797 -0.666 RESID 49 (N): H 8.173 8.173 8.541 -0.368 RESID 50 (K): N 120.215 120.215 119.716 0.499 RESID 50 (K): HA 4.308 4.308 4.619 -0.311 RESID 50 (K): C 176.950 176.950 174.592 2.358 RESID 50 (K): CA 56.828 56.828 56.703 0.125 RESID 50 (K): CB 33.031 33.031 34.160 -1.129 RESID 50 (K): H 8.098 8.098 8.568 -0.470 RESID 51 (G): N 109.286 109.286 111.691 -2.405 RESID 51 (G): C 175.251 175.251 173.710 1.541 RESID 51 (G): CA 45.913 45.913 44.768 1.145 RESID 51 (G): H 8.295 8.295 8.260 0.035 RESID 52 (V): N 119.528 119.528 122.221 -2.693 RESID 52 (V): HA 3.864 3.864 4.148 -0.284 RESID 52 (V): C 176.372 176.372 177.335 -0.963 RESID 52 (V): CA 64.346 64.346 62.965 1.381 RESID 52 (V): CB 32.230 32.230 32.170 0.060 RESID 52 (V): H 7.940 7.940 8.448 -0.508 RESID 53 (F): N 118.265 118.265 121.477 -3.212 RESID 53 (F): HA 4.593 4.593 4.489 0.104 RESID 53 (F): C 176.441 176.441 177.833 -1.392 RESID 53 (F): CA 58.676 58.676 60.427 -1.751 RESID 53 (F): CB 38.635 38.635 38.305 0.330 RESID 53 (F): H 8.046 8.046 8.367 -0.321 RESID 54 (Q): N 119.441 119.441 117.433 2.008 RESID 54 (Q): HA 4.171 4.171 4.083 0.088 RESID 54 (Q): C 177.166 177.166 178.280 -1.114 RESID 54 (Q): CA 57.549 57.549 59.349 -1.800 RESID 54 (Q): CB 29.499 29.499 28.165 1.335 RESID 54 (Q): H 7.978 7.978 8.821 -0.843 RESID 55 (G): N 107.822 107.822 106.974 0.848 RESID 55 (G): C 175.294 175.294 175.814 -0.520 RESID 55 (G): CA 46.188 46.188 45.944 0.244 RESID 55 (G): H 8.120 8.120 7.452 0.668 RESID 56 (V): N 119.174 119.174 121.533 -2.359 RESID 56 (V): HA 3.972 3.972 3.776 0.196 RESID 56 (V): C 176.527 176.527 177.343 -0.816 RESID 56 (V): CA 64.004 64.004 64.274 -0.270 RESID 56 (V): CB 32.192 32.192 31.232 0.960 RESID 56 (V): H 7.774 7.774 7.320 0.454 RESID 57 (H): N 119.221 119.221 117.917 1.304 RESID 57 (H): HA 4.542 4.542 4.593 -0.051 RESID 57 (H): CA 56.973 56.973 57.047 -0.074 RESID 57 (H): CB 29.608 29.608 30.115 -0.507 RESID 57 (H): H 8.201 8.201 8.235 -0.034 RESID 58 (D): HA 4.580 4.580 4.334 0.246 RESID 58 (D): C 177.097 177.097 178.381 -1.284 RESID 58 (D): CA 55.021 55.021 57.172 -2.151 RESID 58 (D): CB 41.236 41.236 40.100 1.136 RESID 59 (S): N 116.347 116.347 115.604 0.743 RESID 59 (S): HA 4.372 4.372 4.125 0.247 RESID 59 (S): C 175.087 175.087 176.105 -1.018 RESID 59 (S): CA 59.207 59.207 60.813 -1.606 RESID 59 (S): CB 63.780 63.780 62.868 0.912 RESID 59 (S): H 8.134 8.134 7.890 0.244 RESID 60 (A): N 125.097 125.097 123.813 1.284 RESID 60 (A): HA 4.253 4.253 4.101 0.152 RESID 60 (A): C 178.192 178.192 178.035 0.157 RESID 60 (A): CA 53.561 53.561 54.047 -0.486 RESID 60 (A): CB 19.078 19.078 18.155 0.923 RESID 60 (A): H 8.203 8.203 7.874 0.329 RESID 61 (E): N 118.432 118.432 117.987 0.445 RESID 61 (E): HA 4.200 4.200 4.023 0.177 RESID 61 (E): C 177.036 177.036 176.990 0.046 RESID 61 (E): CA 57.224 57.224 57.749 -0.525 RESID 61 (E): CB 30.228 30.228 29.731 0.497 RESID 61 (E): H 8.095 8.095 7.653 0.442 RESID 62 (K): N 120.770 120.770 119.582 1.188 RESID 62 (K): HA 4.297 4.297 4.129 0.168 RESID 62 (K): C 177.450 177.450 175.908 1.542 RESID 62 (K): CA 56.826 56.826 57.410 -0.584 RESID 62 (K): CB 32.943 32.943 32.785 0.158 RESID 62 (K): H 7.969 7.969 7.465 0.504 RESID 63 (G): N 108.912 108.912 111.751 -2.839 RESID 63 (G): C 174.432 174.432 172.880 1.552 RESID 63 (G): CA 45.751 45.751 44.616 1.135 RESID 63 (G): H 8.287 8.287 8.006 0.281 RESID 64 (K): N 120.529 120.529 123.617 -3.088 RESID 64 (K): HA 4.298 4.298 4.461 -0.163 RESID 64 (K): C 176.622 176.622 176.006 0.616 RESID 64 (K): CA 56.731 56.731 56.070 0.661 RESID 64 (K): CB 33.117 33.117 33.388 -0.271 RESID 64 (K): H 8.019 8.019 8.258 -0.239 RESID 65 (D): N 120.673 120.673 121.108 -0.435 RESID 65 (D): HA 4.580 4.580 4.532 0.048 RESID 65 (D): C 176.226 176.226 175.100 1.126 RESID 65 (D): CA 54.783 54.783 54.228 0.555 RESID 65 (D): CB 41.172 41.172 40.510 0.662 RESID 65 (D): H 8.296 8.296 8.546 -0.250 RESID 66 (N): N 118.902 118.902 119.521 -0.619 RESID 66 (N): HA 4.690 4.690 4.742 -0.052 RESID 66 (N): C 175.217 175.217 174.952 0.265 RESID 66 (N): CA 53.475 53.475 52.839 0.636 RESID 66 (N): CB 39.117 39.117 39.268 -0.151 RESID 66 (N): H 8.212 8.212 8.316 -0.104 RESID 67 (A): N 124.149 124.149 122.150 1.999 RESID 67 (A): HA 4.300 4.300 4.856 -0.556 RESID 67 (A): C 177.890 177.890 176.637 1.253 RESID 67 (A): CA 53.053 53.053 52.275 0.778 RESID 67 (A): CB 19.427 19.427 20.482 -1.055 RESID 67 (A): H 8.212 8.212 8.535 -0.323 RESID 68 (E): N 119.216 119.216 118.029 1.187 RESID 68 (E): HA 4.271 4.271 4.414 -0.143 RESID 68 (E): C 177.243 177.243 175.818 1.425 RESID 68 (E): CA 56.797 56.797 56.099 0.698 RESID 68 (E): CB 30.159 30.159 31.902 -1.743 RESID 68 (E): H 8.286 8.286 8.691 -0.405 RESID 69 (G): N 109.637 109.637 110.217 -0.580 RESID 69 (G): C 174.371 174.371 173.587 0.784 RESID 69 (G): CA 45.634 45.634 45.390 0.244 RESID 69 (G): H 8.293 8.293 8.604 -0.311 RESID 70 (Q): N 119.629 119.629 120.344 -0.715 RESID 70 (Q): HA 4.393 4.393 4.476 -0.083 RESID 70 (Q): C 176.502 176.502 175.135 1.367 RESID 70 (Q): CA 56.046 56.046 55.975 0.071 RESID 70 (Q): CB 29.627 29.627 30.971 -1.344 RESID 70 (Q): H 8.201 8.201 7.866 0.335 RESID 71 (G): N 109.977 109.977 110.925 -0.948 RESID 71 (G): C 173.992 173.992 173.910 0.082 RESID 71 (G): CA 45.634 45.634 44.657 0.977 RESID 71 (G): H 8.424 8.424 8.526 -0.102 RESID 72 (E): N 120.532 120.532 122.487 -1.955 RESID 72 (E): HA 4.411 4.411 4.608 -0.197 RESID 72 (E): C 176.639 176.639 175.675 0.964 RESID 72 (E): CA 56.618 56.618 56.232 0.386 RESID 72 (E): CB 30.731 30.731 30.946 -0.215 RESID 72 (E): H 8.244 8.244 8.422 -0.178 RESID 73 (S): N 117.827 117.827 114.499 3.328 RESID 73 (S): HA 4.589 4.589 4.601 -0.012 RESID 73 (S): C 175.475 175.475 174.359 1.116 RESID 73 (S): CA 58.064 58.064 58.112 -0.048 RESID 73 (S): CB 64.761 64.761 64.342 0.419 RESID 73 (S): H 8.689 8.689 8.298 0.391 RESID 74 (L): N 124.414 124.414 126.053 -1.639 RESID 74 (L): HA 4.201 4.201 4.064 0.137 RESID 74 (L): C 178.735 178.735 177.600 1.135 RESID 74 (L): CA 57.895 57.895 57.015 0.880 RESID 74 (L): CB 41.934 41.934 41.653 0.281 RESID 74 (L): H 8.514 8.514 8.526 -0.012 RESID 75 (A): N 120.291 120.291 119.942 0.349 RESID 75 (A): HA 3.990 3.990 3.966 0.024 RESID 75 (A): C 179.046 179.046 180.037 -0.991 RESID 75 (A): CA 55.267 55.267 54.973 0.294 RESID 75 (A): CB 18.594 18.594 17.693 0.901 RESID 75 (A): H 8.160 8.160 8.277 -0.117 RESID 76 (D): N 117.288 117.288 116.812 0.476 RESID 76 (D): HA 4.406 4.406 4.459 -0.053 RESID 76 (D): C 178.476 178.476 178.437 0.039 RESID 76 (D): CA 57.133 57.133 56.944 0.188 RESID 76 (D): CB 40.652 40.652 41.071 -0.419 RESID 76 (D): H 7.773 7.773 8.126 -0.353 RESID 77 (Q): N 119.454 119.454 118.962 0.492 RESID 77 (Q): HA 4.162 4.162 4.124 0.038 RESID 77 (Q): C 178.037 178.037 178.025 0.012 RESID 77 (Q): CA 58.381 58.381 58.272 0.109 RESID 77 (Q): CB 29.480 29.480 28.877 0.603 RESID 77 (Q): H 7.994 7.994 7.749 0.245 RESID 78 (A): N 121.577 121.577 123.097 -1.520 RESID 78 (A): HA 4.149 4.149 4.068 0.081 RESID 78 (A): C 178.977 178.977 179.438 -0.461 RESID 78 (A): CA 55.131 55.131 55.197 -0.066 RESID 78 (A): CB 18.655 18.655 18.194 0.461 RESID 78 (A): H 8.498 8.498 8.522 -0.024 RESID 79 (R): N 117.138 117.138 118.501 -1.363 RESID 79 (R): HA 4.012 4.012 3.998 0.014 RESID 79 (R): C 175.449 175.449 178.707 -3.258 RESID 79 (R): CA 59.503 59.503 59.379 0.124 RESID 79 (R): CB 30.146 30.146 29.796 0.350 RESID 79 (R): H 8.101 8.101 7.756 0.345 RESID 80 (D): N 120.784 120.784 119.515 1.269 RESID 80 (D): HA 4.513 4.513 4.495 0.017 RESID 80 (D): C 178.882 178.882 178.425 0.457 RESID 80 (D): CA 56.876 56.876 57.130 -0.254 RESID 80 (D): CB 40.328 40.328 40.995 -0.667 RESID 80 (D): H 8.000 8.000 7.620 0.380 RESID 81 (Y): N 120.298 120.298 121.606 -1.308 RESID 81 (Y): HA 4.431 4.431 4.246 0.185 RESID 81 (Y): C 177.855 177.855 177.827 0.028 RESID 81 (Y): CA 60.834 60.834 60.339 0.495 RESID 81 (Y): CB 38.478 38.478 38.548 -0.070 RESID 81 (Y): H 8.127 8.127 7.526 0.601 RESID 82 (M): N 118.452 118.452 117.523 0.929 RESID 82 (M): HA 4.239 4.239 3.874 0.365 RESID 82 (M): C 178.175 178.175 178.788 -0.613 RESID 82 (M): CA 58.757 58.757 58.349 0.408 RESID 82 (M): CB 32.631 32.631 31.923 0.708 RESID 82 (M): H 8.382 8.382 8.778 -0.396 RESID 83 (G): N 106.740 106.740 105.332 1.408 RESID 83 (G): C 176.717 176.717 175.218 1.499 RESID 83 (G): CA 47.331 47.331 47.118 0.213 RESID 83 (G): H 8.308 8.308 7.958 0.350 RESID 84 (A): N 125.357 125.357 123.279 2.078 RESID 84 (A): HA 4.287 4.287 4.233 0.054 RESID 84 (A): C 180.149 180.149 179.192 0.957 RESID 84 (A): CA 54.648 54.648 54.410 0.238 RESID 84 (A): CB 18.541 18.541 18.363 0.178 RESID 84 (A): H 7.905 7.905 7.586 0.319 RESID 85 (A): N 121.332 121.332 121.331 0.001 RESID 85 (A): HA 4.025 4.025 3.957 0.068 RESID 85 (A): C 178.847 178.847 179.703 -0.856 RESID 85 (A): CA 55.283 55.283 54.864 0.419 RESID 85 (A): CB 18.487 18.487 18.143 0.344 RESID 85 (A): H 8.341 8.341 7.587 0.754 RESID 86 (K): N 116.980 116.980 119.362 -2.382 RESID 86 (K): HA 3.872 3.872 3.898 -0.026 RESID 86 (K): C 178.485 178.485 178.690 -0.205 RESID 86 (K): CA 60.193 60.193 59.845 0.348 RESID 86 (K): CB 32.331 32.331 32.195 0.136 RESID 86 (K): H 8.360 8.360 7.686 0.674 RESID 87 (S): N 113.632 113.632 114.538 -0.906 RESID 87 (S): HA 4.299 4.299 4.074 0.225 RESID 87 (S): C 176.467 176.467 176.589 -0.122 RESID 87 (S): CA 61.614 61.614 61.480 0.134 RESID 87 (S): CB 63.064 63.064 62.899 0.165 RESID 87 (S): H 7.863 7.863 7.668 0.195 RESID 88 (K): N 120.925 120.925 120.856 0.069 RESID 88 (K): HA 4.345 4.345 4.083 0.262 RESID 88 (K): C 178.502 178.502 178.906 -0.404 RESID 88 (K): CA 57.696 57.696 58.524 -0.828 RESID 88 (K): CB 32.011 32.011 32.147 -0.136 RESID 88 (K): H 7.843 7.843 7.806 0.037 RESID 89 (L): N 119.955 119.955 122.241 -2.286 RESID 89 (L): HA 4.105 4.105 4.031 0.074 RESID 89 (L): C 178.209 178.209 178.231 -0.022 RESID 89 (L): CA 58.197 58.197 57.931 0.266 RESID 89 (L): CB 41.631 41.631 41.293 0.338 RESID 89 (L): H 8.174 8.174 8.422 -0.248 RESID 90 (N): N 117.013 117.013 117.437 -0.424 RESID 90 (N): HA 4.393 4.393 4.326 0.067 RESID 90 (N): C 174.164 174.164 177.861 -3.697 RESID 90 (N): CA 57.166 57.166 56.962 0.204 RESID 90 (N): CB 38.952 38.952 38.298 0.653 RESID 90 (N): H 8.223 8.223 8.654 -0.431 RESID 91 (D): N 119.959 119.959 119.516 0.443 RESID 91 (D): HA 4.457 4.457 4.489 -0.032 RESID 91 (D): C 178.804 178.804 177.732 1.072 RESID 91 (D): CA 57.438 57.438 57.674 -0.236 RESID 91 (D): CB 40.179 40.179 40.839 -0.659 RESID 91 (D): H 8.043 8.043 7.739 0.304 RESID 92 (A): N 123.900 123.900 122.591 1.309 RESID 92 (A): HA 4.203 4.203 4.209 -0.006 RESID 92 (A): C 178.951 178.951 179.572 -0.621 RESID 92 (A): CA 55.537 55.537 54.931 0.606 RESID 92 (A): CB 18.504 18.504 18.522 -0.018 RESID 92 (A): H 8.256 8.256 7.468 0.788 RESID 93 (V): N 118.228 118.228 119.710 -1.482 RESID 93 (V): HA 3.594 3.594 3.511 0.083 RESID 93 (V): C 178.761 178.761 178.039 0.722 RESID 93 (V): CA 67.157 67.157 67.643 -0.486 RESID 93 (V): CB 31.795 31.795 31.162 0.633 RESID 93 (V): H 8.449 8.449 8.565 -0.116 RESID 94 (E): N 120.485 120.485 119.284 1.201 RESID 94 (E): HA 4.045 4.045 3.948 0.097 RESID 94 (E): C 179.347 179.347 179.345 0.002 RESID 94 (E): CA 59.631 59.631 60.011 -0.380 RESID 94 (E): CB 29.531 29.531 29.594 -0.063 RESID 94 (E): H 8.175 8.175 7.853 0.322 RESID 95 (Y): N 120.806 120.806 119.842 0.964 RESID 95 (Y): HA 4.228 4.228 4.292 -0.064 RESID 95 (Y): C 178.407 178.407 177.690 0.717 RESID 95 (Y): CA 61.561 61.561 61.242 0.319 RESID 95 (Y): CB 38.631 38.631 38.619 0.012 RESID 95 (Y): H 8.197 8.197 7.395 0.802 RESID 96 (V): N 118.584 118.584 119.507 -0.923 RESID 96 (V): HA 3.483 3.483 3.660 -0.177 RESID 96 (V): C 177.752 177.752 178.227 -0.475 RESID 96 (V): CA 66.680 66.680 66.132 0.548 RESID 96 (V): CB 32.022 32.022 30.811 1.210 RESID 96 (V): H 8.525 8.525 8.554 -0.029 RESID 97 (S): N 114.566 114.566 114.918 -0.352 RESID 97 (S): HA 4.080 4.080 4.182 -0.102 RESID 97 (S): C 176.803 176.803 177.087 -0.284 RESID 97 (S): CA 61.800 61.800 62.562 -0.762 RESID 97 (S): CB 63.258 63.258 62.871 0.387 RESID 97 (S): H 8.642 8.642 8.908 -0.266 RESID 98 (G): N 107.586 107.586 107.304 0.282 RESID 98 (G): C 175.553 175.553 175.569 -0.016 RESID 98 (G): CA 46.556 46.556 46.197 0.359 RESID 98 (G): H 7.926 7.926 7.715 0.211 RESID 99 (R): N 119.948 119.948 121.804 -1.856 RESID 99 (R): HA 4.203 4.203 4.324 -0.121 RESID 99 (R): C 177.830 177.830 178.963 -1.133 RESID 99 (R): CA 57.129 57.129 58.168 -1.039 RESID 99 (R): CB 30.212 30.212 30.372 -0.160 RESID 99 (R): H 7.611 7.611 7.495 0.116 RESID 100 (V): N 116.709 116.709 116.880 -0.171 RESID 100 (V): HA 3.940 3.940 3.837 0.103 RESID 100 (V): C 176.381 176.381 176.949 -0.568 RESID 100 (V): CA 63.931 63.931 65.350 -1.419 RESID 100 (V): CB 32.331 32.331 31.904 0.427 RESID 100 (V): H 7.906 7.906 8.326 -0.420 RESID 101 (H): N 117.584 117.584 117.822 -0.238 RESID 101 (H): HA 4.775 4.775 4.600 0.175 RESID 101 (H): C 175.484 175.484 173.969 1.515 RESID 101 (H): CA 55.862 55.862 55.503 0.359 RESID 101 (H): CB 29.517 29.517 29.640 -0.123 RESID 101 (H): H 8.061 8.061 7.453 0.608 RESID 102 (G): N 109.164 109.164 112.878 -3.714 RESID 102 (G): C 174.121 174.121 174.136 -0.015 RESID 102 (G): CA 45.719 45.719 46.097 -0.378 RESID 102 (G): H 7.990 7.990 7.925 0.065 RESID 103 (E): N 120.493 120.493 124.462 -3.969 RESID 103 (E): HA 4.315 4.315 4.420 -0.105 RESID 103 (E): C 176.467 176.467 174.526 1.941 RESID 103 (E): CA 56.451 56.451 55.365 1.085 RESID 103 (E): CB 30.731 30.731 29.019 1.712 RESID 103 (E): H 8.320 8.320 8.097 0.223 RESID 104 (E): N 122.018 122.018 117.839 4.179 RESID 104 (E): HA 4.263 4.263 4.343 -0.080 RESID 104 (E): C 175.820 175.820 174.705 1.115 RESID 104 (E): CA 56.480 56.480 55.868 0.612 RESID 104 (E): CB 30.654 30.654 32.229 -1.575 RESID 104 (E): H 8.358 8.358 7.362 0.996 RESID 105 (D): N 122.625 122.625 122.244 0.381 RESID 105 (D): HA 4.898 4.898 4.606 0.292 RESID 105 (D): CA 51.728 51.728 53.778 -2.050 RESID 105 (D): CB 41.614 41.614 41.182 0.432 RESID 105 (D): H 8.350 8.350 8.549 -0.199 RESID 106 (P): HA 4.466 4.466 4.215 0.251 RESID 106 (P): C 177.605 177.605 176.098 1.507 RESID 106 (P): CA 63.921 63.921 63.656 0.265 RESID 106 (P): CB 32.296 32.296 32.185 0.111 RESID 107 (T): N 111.954 111.954 114.775 -2.821 RESID 107 (T): HA 4.281 4.281 4.036 0.245 RESID 107 (T): C 174.889 174.889 173.774 1.115 RESID 107 (T): CA 62.896 62.896 62.870 0.026 RESID 107 (T): CB 69.593 69.593 67.549 2.044 RESID 107 (T): H 8.355 8.355 8.114 0.241 RESID 108 (K): N 123.177 123.177 123.435 -0.258 RESID 108 (K): HA 4.355 4.355 4.415 -0.060 RESID 108 (K): C 175.406 175.406 176.018 -0.612 RESID 108 (K): CA 56.252 56.252 56.233 0.019 RESID 108 (K): CB 32.964 32.964 33.086 -0.122 RESID 108 (K): H 7.739 7.739 8.304 -0.565 N HA C CA CB H RESID 3 (D): ----- -0.245 1.615 -0.117 -0.285 ----- RESID 4 (A): -1.539 -0.728 1.417 1.044 -0.585 -0.394 RESID 5 (G): -0.566 ----- 0.576 0.029 ----- -0.595 RESID 6 (R): -2.311 -0.207 0.223 1.183 -1.926 -0.216 RESID 7 (K): 0.901 -0.230 -1.447 0.880 0.045 -0.185 RESID 8 (G): -1.077 ----- -1.153 -1.040 ----- -0.399 RESID 9 (F): -1.708 0.048 -0.356 0.687 0.409 -0.192 RESID 10 (G): 0.153 ----- -0.287 -0.863 ----- -0.113 RESID 11 (E): -0.988 0.100 -3.945 -0.884 0.543 -0.196 RESID 12 (K): 0.895 0.156 -0.563 -0.947 0.242 0.567 RESID 13 (A): -1.080 -0.083 -1.671 -0.592 0.370 -0.387 RESID 14 (S): -1.167 -0.095 -0.742 -0.374 0.395 -0.201 RESID 15 (E): -0.458 0.035 -0.021 -0.804 0.256 0.316 RESID 16 (A): -0.767 0.170 -2.102 -1.169 0.637 -0.279 RESID 17 (L): 0.692 0.210 -1.360 -2.169 0.935 0.058 RESID 18 (K): 1.159 0.099 ----- 0.077 0.121 0.294 RESID 19 (P): ----- -0.092 0.896 1.149 1.606 ----- RESID 20 (D): -4.760 0.187 -0.049 -0.836 -0.420 0.243 RESID 21 (S): 0.953 0.098 -0.093 0.311 0.734 -0.183 RESID 22 (Q): 0.420 0.139 0.341 -0.862 0.209 -0.102 RESID 23 (K): 2.391 0.231 -1.404 -0.937 1.279 -0.220 RESID 24 (S): 2.294 0.082 -0.218 -1.999 0.785 -0.356 RESID 25 (Y): 0.208 0.261 0.962 -0.429 -0.059 -0.127 RESID 26 (A): 0.050 0.117 -0.841 0.100 0.417 0.435 RESID 27 (E): -0.951 -0.079 0.151 0.361 0.174 0.021 RESID 28 (Q): -0.797 0.223 0.167 0.007 0.884 0.492 RESID 29 (G): 0.902 ----- -1.219 0.796 ----- 0.100 RESID 30 (K): -0.787 0.060 -0.262 0.204 0.180 0.901 RESID 31 (E): 1.410 0.024 -1.248 0.145 0.048 -0.103 RESID 32 (Y): -1.238 0.105 0.309 -0.363 0.577 0.309 RESID 33 (I): -1.402 0.123 -0.486 -1.465 0.443 0.371 RESID 34 (T): -0.601 0.038 -0.032 -0.935 0.267 0.395 RESID 35 (D): 1.460 0.001 -0.230 0.388 1.012 0.012 RESID 36 (K): -3.446 0.190 -0.664 -2.038 -0.317 -0.128 RESID 37 (A): 0.511 -0.066 -1.148 0.412 0.304 0.087 RESID 38 (D): -1.785 -0.069 -0.016 -0.788 -0.082 0.406 RESID 39 (K): -2.561 -0.147 -0.391 -1.237 -0.027 0.362 RESID 40 (V): -2.481 0.181 0.024 -1.222 0.582 -0.412 RESID 41 (A): 1.871 -0.132 -1.003 0.114 -0.292 0.653 RESID 42 (G): -1.865 ----- -1.037 -0.686 ----- -0.296 RESID 43 (K): -0.094 0.192 -0.643 0.335 0.901 -0.166 RESID 44 (V): -4.131 0.190 -0.225 -0.315 0.204 0.333 RESID 45 (Q): -1.457 0.017 ----- -0.100 1.109 -0.252 RESID 46 (P): ----- -0.047 0.162 1.351 -0.306 ----- RESID 47 (E): 2.027 0.091 0.443 -0.413 0.557 0.113 RESID 48 (D): 1.256 -0.219 1.131 0.317 -0.453 0.309 RESID 49 (N): -2.970 -0.120 1.634 -0.192 -0.666 -0.368 RESID 50 (K): 0.499 -0.311 2.358 0.125 -1.129 -0.470 RESID 51 (G): -2.405 ----- 1.541 1.145 ----- 0.035 RESID 52 (V): -2.693 -0.284 -0.963 1.381 0.060 -0.508 RESID 53 (F): -3.212 0.104 -1.392 -1.751 0.330 -0.321 RESID 54 (Q): 2.008 0.088 -1.114 -1.800 1.335 -0.843 RESID 55 (G): 0.848 ----- -0.520 0.244 ----- 0.668 RESID 56 (V): -2.359 0.196 -0.816 -0.270 0.960 0.454 RESID 57 (H): 1.304 -0.051 ----- -0.074 -0.507 -0.034 RESID 58 (D): ----- 0.246 -1.284 -2.151 1.136 ----- RESID 59 (S): 0.743 0.247 -1.018 -1.606 0.912 0.244 RESID 60 (A): 1.284 0.152 0.157 -0.486 0.923 0.329 RESID 61 (E): 0.445 0.177 0.046 -0.525 0.497 0.442 RESID 62 (K): 1.188 0.168 1.542 -0.584 0.158 0.504 RESID 63 (G): -2.839 ----- 1.552 1.135 ----- 0.281 RESID 64 (K): -3.088 -0.163 0.616 0.661 -0.271 -0.239 RESID 65 (D): -0.435 0.048 1.126 0.555 0.662 -0.250 RESID 66 (N): -0.619 -0.052 0.265 0.636 -0.151 -0.104 RESID 67 (A): 1.999 -0.556 1.253 0.778 -1.055 -0.323 RESID 68 (E): 1.187 -0.143 1.425 0.698 -1.743 -0.405 RESID 69 (G): -0.580 ----- 0.784 0.244 ----- -0.311 RESID 70 (Q): -0.715 -0.083 1.367 0.071 -1.344 0.335 RESID 71 (G): -0.948 ----- 0.082 0.977 ----- -0.102 RESID 72 (E): -1.955 -0.197 0.964 0.386 -0.215 -0.178 RESID 73 (S): 3.328 -0.012 1.116 -0.048 0.419 0.391 RESID 74 (L): -1.639 0.137 1.135 0.880 0.281 -0.012 RESID 75 (A): 0.349 0.024 -0.991 0.294 0.901 -0.117 RESID 76 (D): 0.476 -0.053 0.039 0.188 -0.419 -0.353 RESID 77 (Q): 0.492 0.038 0.012 0.109 0.603 0.245 RESID 78 (A): -1.520 0.081 -0.461 -0.066 0.461 -0.024 RESID 79 (R): -1.363 0.014 -3.258 0.124 0.350 0.345 RESID 80 (D): 1.269 0.017 0.457 -0.254 -0.667 0.380 RESID 81 (Y): -1.308 0.185 0.028 0.495 -0.070 0.601 RESID 82 (M): 0.929 0.365 -0.613 0.408 0.708 -0.396 RESID 83 (G): 1.408 ----- 1.499 0.213 ----- 0.350 RESID 84 (A): 2.078 0.054 0.957 0.238 0.178 0.319 RESID 85 (A): 0.001 0.068 -0.856 0.419 0.344 0.754 RESID 86 (K): -2.382 -0.026 -0.205 0.348 0.136 0.674 RESID 87 (S): -0.906 0.225 -0.122 0.134 0.165 0.195 RESID 88 (K): 0.069 0.262 -0.404 -0.828 -0.136 0.037 RESID 89 (L): -2.286 0.074 -0.022 0.266 0.338 -0.248 RESID 90 (N): -0.424 0.067 -3.697 0.204 0.653 -0.431 RESID 91 (D): 0.443 -0.032 1.072 -0.236 -0.659 0.304 RESID 92 (A): 1.309 -0.006 -0.621 0.606 -0.018 0.788 RESID 93 (V): -1.482 0.083 0.722 -0.486 0.633 -0.116 RESID 94 (E): 1.201 0.097 0.002 -0.380 -0.063 0.322 RESID 95 (Y): 0.964 -0.064 0.717 0.319 0.012 0.802 RESID 96 (V): -0.923 -0.177 -0.475 0.548 1.210 -0.029 RESID 97 (S): -0.352 -0.102 -0.284 -0.762 0.387 -0.266 RESID 98 (G): 0.282 ----- -0.016 0.359 ----- 0.211 RESID 99 (R): -1.856 -0.121 -1.133 -1.039 -0.160 0.116 RESID 100 (V): -0.171 0.103 -0.568 -1.419 0.427 -0.420 RESID 101 (H): -0.238 0.175 1.515 0.359 -0.123 0.608 RESID 102 (G): -3.714 ----- -0.015 -0.378 ----- 0.065 RESID 103 (E): -3.969 -0.105 1.941 1.085 1.712 0.223 RESID 104 (E): 4.179 -0.080 1.115 0.612 -1.575 0.996 RESID 105 (D): 0.381 0.292 ----- -2.050 0.432 -0.199 RESID 106 (P): ----- 0.251 1.507 0.265 0.111 ----- RESID 107 (T): -2.821 0.245 1.115 0.026 2.044 0.241 RESID 108 (K): -0.258 -0.060 -0.612 0.019 -0.122 -0.565 DATA CS_STAT_INFO N RMS: 1.752 ppm Count: 101 Average Difference: 0.418 +/- 1.710 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 120 Average Difference: -0.036 +/- 0.178 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 102 Average Difference: 0.061 +/- 1.126 ppm DATA CS_STAT_INFO CA RMS: 0.829 ppm Count: 107 Average Difference: 0.126 +/- 0.823 ppm DATA CS_STAT_INFO CB RMS: 0.727 ppm Count: 94 Average Difference: -0.200 +/- 0.702 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 101 Average Difference: -0.058 +/- 0.377 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 4.776 -0.230 RESID 2 (S): CA 58.499 58.499 57.136 1.363 RESID 2 (S): CB 64.011 64.011 66.002 -1.992 RESID 3 (D): HA 4.602 4.602 4.735 -0.133 RESID 3 (D): C 176.010 176.010 174.264 1.746 RESID 3 (D): CA 54.736 54.736 54.402 0.334 RESID 3 (D): CB 41.269 41.269 41.418 -0.149 RESID 4 (A): N 123.253 123.253 126.809 -3.556 RESID 4 (A): HA 4.326 4.326 4.685 -0.359 RESID 4 (A): C 178.097 178.097 176.502 1.595 RESID 4 (A): CA 52.847 52.847 52.015 0.832 RESID 4 (A): CB 19.323 19.323 20.452 -1.129 RESID 4 (A): H 8.095 8.095 8.303 -0.208 RESID 5 (G): N 107.651 107.651 106.206 1.445 RESID 5 (G): C 174.828 174.828 174.912 -0.084 RESID 5 (G): CA 45.448 45.448 45.734 -0.286 RESID 5 (G): H 8.167 8.167 8.781 -0.614 RESID 6 (R): N 120.230 120.230 118.086 2.144 RESID 6 (R): HA 4.349 4.349 4.509 -0.160 RESID 6 (R): C 176.562 176.562 175.018 1.544 RESID 6 (R): CA 56.399 56.399 55.266 1.133 RESID 6 (R): CB 30.831 30.831 33.257 -2.425 RESID 6 (R): H 8.060 8.060 7.763 0.297 RESID 7 (K): N 121.076 121.076 117.740 3.336 RESID 7 (K): HA 4.257 4.257 3.969 0.288 RESID 7 (K): C 177.010 177.010 177.138 -0.128 RESID 7 (K): CA 56.920 56.920 57.286 -0.366 RESID 7 (K): CB 32.831 32.831 32.534 0.297 RESID 7 (K): H 8.181 8.181 8.745 -0.564 RESID 8 (G): N 108.196 108.196 107.245 0.951 RESID 8 (G): C 174.828 174.828 175.729 -0.901 RESID 8 (G): CA 45.829 45.829 46.454 -0.625 RESID 8 (G): H 8.141 8.141 8.514 -0.373 RESID 9 (F): N 120.374 120.374 123.986 -3.612 RESID 9 (F): HA 4.392 4.392 4.658 -0.266 RESID 9 (F): C 176.898 176.898 177.129 -0.231 RESID 9 (F): CA 59.980 59.980 58.912 1.068 RESID 9 (F): CB 39.553 39.553 39.610 -0.057 RESID 9 (F): H 8.072 8.072 8.240 -0.168 RESID 10 (G): N 107.944 107.944 108.398 -0.454 RESID 10 (G): C 175.441 175.441 175.507 -0.066 RESID 10 (G): CA 46.822 46.822 47.691 -0.869 RESID 10 (G): H 8.431 8.431 7.721 0.710 RESID 11 (E): N 121.098 121.098 121.633 -0.535 RESID 11 (E): HA 4.100 4.100 4.018 0.082 RESID 11 (E): C 175.234 175.234 179.287 -4.053 RESID 11 (E): CA 58.971 58.971 60.157 -1.186 RESID 11 (E): CB 29.898 29.898 29.430 0.468 RESID 11 (E): H 8.003 8.003 8.703 -0.700 RESID 12 (K): N 119.103 119.103 118.427 0.676 RESID 12 (K): HA 4.144 4.144 3.873 0.271 RESID 12 (K): C 178.520 178.520 178.921 -0.401 RESID 12 (K): CA 58.337 58.337 59.341 -1.004 RESID 12 (K): CB 32.394 32.394 32.028 0.366 RESID 12 (K): H 7.930 7.930 7.617 0.313 RESID 13 (A): N 121.534 121.534 122.660 -1.126 RESID 13 (A): HA 4.011 4.011 3.964 0.047 RESID 13 (A): C 178.364 178.364 179.973 -1.609 RESID 13 (A): CA 54.728 54.728 55.276 -0.548 RESID 13 (A): CB 18.460 18.460 17.987 0.473 RESID 13 (A): H 8.216 8.216 8.454 -0.238 RESID 14 (S): N 111.263 111.263 112.533 -1.270 RESID 14 (S): HA 4.114 4.114 4.204 -0.090 RESID 14 (S): C 176.148 176.148 176.979 -0.831 RESID 14 (S): CA 61.159 61.159 61.525 -0.366 RESID 14 (S): CB 63.250 63.250 62.765 0.485 RESID 14 (S): H 8.000 8.000 8.154 -0.154 RESID 15 (E): N 119.902 119.902 120.475 -0.573 RESID 15 (E): HA 4.166 4.166 4.092 0.074 RESID 15 (E): C 177.493 177.493 177.706 -0.213 RESID 15 (E): CA 58.013 58.013 58.808 -0.795 RESID 15 (E): CB 29.941 29.941 29.697 0.244 RESID 15 (E): H 7.724 7.724 7.397 0.327 RESID 16 (A): N 120.687 120.687 121.741 -1.054 RESID 16 (A): HA 4.261 4.261 4.052 0.209 RESID 16 (A): C 177.933 177.933 179.881 -1.948 RESID 16 (A): CA 53.775 53.775 54.942 -1.167 RESID 16 (A): CB 19.544 19.544 18.993 0.551 RESID 16 (A): H 7.726 7.726 7.981 -0.255 RESID 17 (L): N 116.559 116.559 115.860 0.699 RESID 17 (L): HA 4.359 4.359 4.108 0.251 RESID 17 (L): C 176.277 176.277 177.679 -1.402 RESID 17 (L): CA 54.934 54.934 57.089 -2.155 RESID 17 (L): CB 42.564 42.564 41.602 0.962 RESID 17 (L): H 7.634 7.634 7.571 0.063 RESID 18 (K): N 120.269 120.269 119.499 0.770 RESID 18 (K): HA 4.567 4.567 4.463 0.104 RESID 18 (K): CA 54.489 54.489 55.014 -0.525 RESID 18 (K): CB 32.520 32.520 32.331 0.189 RESID 18 (K): H 7.761 7.761 7.497 0.264 RESID 19 (P): HA 4.443 4.443 4.365 0.078 RESID 19 (P): C 176.984 176.984 176.021 0.963 RESID 19 (P): CA 63.833 63.833 62.533 1.300 RESID 19 (P): CB 32.247 32.247 31.993 0.254 RESID 20 (D): N 119.103 119.103 115.714 3.389 RESID 20 (D): HA 4.602 4.602 4.525 0.077 RESID 20 (D): C 176.639 176.639 175.430 1.209 RESID 20 (D): CA 54.497 54.497 54.633 -0.136 RESID 20 (D): CB 41.231 41.231 41.151 0.080 RESID 20 (D): H 8.383 8.383 8.228 0.155 RESID 21 (S): N 115.970 115.970 113.776 2.194 RESID 21 (S): HA 4.376 4.376 4.602 -0.226 RESID 21 (S): C 174.889 174.889 173.414 1.475 RESID 21 (S): CA 59.093 59.093 58.669 0.424 RESID 21 (S): CB 63.860 63.860 65.516 -1.656 RESID 21 (S): H 8.054 8.054 8.679 -0.625 RESID 22 (Q): N 120.766 120.766 118.279 2.487 RESID 22 (Q): HA 4.278 4.278 4.443 -0.165 RESID 22 (Q): C 175.984 175.984 173.922 2.062 RESID 22 (Q): CA 56.739 56.739 55.868 0.871 RESID 22 (Q): CB 29.191 29.191 32.371 -3.180 RESID 22 (Q): H 8.452 8.452 8.633 -0.181 RESID 23 (K): N 120.410 120.410 120.488 -0.078 RESID 23 (K): HA 4.337 4.337 4.394 -0.057 RESID 23 (K): C 176.191 176.191 175.374 0.817 RESID 23 (K): CA 56.208 56.208 56.727 -0.519 RESID 23 (K): CB 33.736 33.736 31.576 2.160 RESID 23 (K): H 7.935 7.935 8.389 -0.454 RESID 24 (S): N 117.302 117.302 115.926 1.376 RESID 24 (S): HA 4.492 4.492 4.671 -0.179 RESID 24 (S): C 175.717 175.717 174.447 1.270 RESID 24 (S): CA 58.145 58.145 57.206 0.939 RESID 24 (S): CB 63.815 63.815 64.101 -0.286 RESID 24 (S): H 8.365 8.365 8.042 0.323 RESID 25 (Y): N 121.904 121.904 123.088 -1.184 RESID 25 (Y): HA 4.382 4.382 4.159 0.223 RESID 25 (Y): C 177.752 177.752 177.767 -0.015 RESID 25 (Y): CA 60.945 60.945 61.233 -0.288 RESID 25 (Y): CB 37.821 37.821 37.142 0.679 RESID 25 (Y): H 8.205 8.205 8.947 -0.742 RESID 26 (A): N 121.123 121.123 120.556 0.567 RESID 26 (A): HA 4.057 4.057 4.388 -0.331 RESID 26 (A): C 179.037 179.037 180.251 -1.214 RESID 26 (A): CA 55.537 55.537 55.054 0.483 RESID 26 (A): CB 18.474 18.474 17.961 0.513 RESID 26 (A): H 8.233 8.233 8.407 -0.174 RESID 27 (E): N 117.313 117.313 117.951 -0.638 RESID 27 (E): HA 4.017 4.017 4.091 -0.074 RESID 27 (E): C 179.166 179.166 179.261 -0.095 RESID 27 (E): CA 59.478 59.478 58.772 0.706 RESID 27 (E): CB 29.866 29.866 29.310 0.556 RESID 27 (E): H 7.922 7.922 7.922 -0.000 RESID 28 (Q): N 118.602 118.602 119.807 -1.205 RESID 28 (Q): HA 4.188 4.188 3.895 0.293 RESID 28 (Q): C 179.132 179.132 178.760 0.372 RESID 28 (Q): CA 58.845 58.845 58.890 -0.045 RESID 28 (Q): CB 29.382 29.382 28.451 0.931 RESID 28 (Q): H 8.179 8.179 7.896 0.283 RESID 29 (G): N 107.984 107.984 106.916 1.068 RESID 29 (G): C 174.518 174.518 175.630 -1.112 RESID 29 (G): CA 47.586 47.586 46.641 0.945 RESID 29 (G): H 8.804 8.804 8.468 0.336 RESID 30 (K): N 121.339 121.339 121.951 -0.612 RESID 30 (K): HA 3.961 3.961 3.831 0.130 RESID 30 (K): C 178.925 178.925 178.871 0.054 RESID 30 (K): CA 60.400 60.400 60.010 0.390 RESID 30 (K): CB 32.427 32.427 32.243 0.184 RESID 30 (K): H 8.406 8.406 7.429 0.977 RESID 31 (E): N 119.880 119.880 119.593 0.287 RESID 31 (E): HA 4.040 4.040 4.038 0.002 RESID 31 (E): C 177.761 177.761 178.897 -1.136 RESID 31 (E): CA 59.531 59.531 59.083 0.448 RESID 31 (E): CB 29.531 29.531 29.701 -0.170 RESID 31 (E): H 8.090 8.090 8.113 -0.023 RESID 32 (Y): N 119.786 119.786 120.377 -0.591 RESID 32 (Y): HA 4.271 4.271 4.102 0.169 RESID 32 (Y): C 178.054 178.054 177.761 0.293 RESID 32 (Y): CA 61.720 61.720 62.033 -0.313 RESID 32 (Y): CB 38.931 38.931 38.319 0.612 RESID 32 (Y): H 8.052 8.052 7.680 0.372 RESID 33 (I): N 116.856 116.856 117.895 -1.039 RESID 33 (I): HA 3.792 3.792 3.632 0.160 RESID 33 (I): C 177.519 177.519 177.803 -0.284 RESID 33 (I): CA 64.019 64.019 65.337 -1.318 RESID 33 (I): CB 38.111 38.111 37.788 0.323 RESID 33 (I): H 8.249 8.249 7.760 0.489 RESID 34 (T): N 114.203 114.203 114.256 -0.053 RESID 34 (T): HA 3.934 3.934 3.814 0.120 RESID 34 (T): C 176.579 176.579 176.408 0.171 RESID 34 (T): CA 66.459 66.459 66.643 -0.184 RESID 34 (T): CB 68.845 68.845 68.372 0.473 RESID 34 (T): H 8.254 8.254 7.898 0.356 RESID 35 (D): N 121.116 121.116 121.351 -0.235 RESID 35 (D): HA 4.496 4.496 4.580 -0.084 RESID 35 (D): C 177.933 177.933 178.634 -0.701 RESID 35 (D): CA 57.062 57.062 57.741 -0.679 RESID 35 (D): CB 41.828 41.828 40.803 1.025 RESID 35 (D): H 7.880 7.880 8.321 -0.441 RESID 36 (K): N 116.457 116.457 119.135 -2.678 RESID 36 (K): HA 4.157 4.157 4.012 0.145 RESID 36 (K): C 177.968 177.968 178.610 -0.642 RESID 36 (K): CA 56.871 56.871 58.893 -2.022 RESID 36 (K): CB 31.913 31.913 32.327 -0.414 RESID 36 (K): H 7.677 7.677 7.661 0.016 RESID 37 (A): N 121.588 121.588 121.739 -0.151 RESID 37 (A): HA 4.005 4.005 4.142 -0.137 RESID 37 (A): C 178.795 178.795 180.086 -1.291 RESID 37 (A): CA 55.331 55.331 54.859 0.472 RESID 37 (A): CB 18.474 18.474 18.248 0.226 RESID 37 (A): H 8.296 8.296 8.308 -0.012 RESID 38 (D): N 116.490 116.490 118.809 -2.319 RESID 38 (D): HA 4.409 4.409 4.531 -0.122 RESID 38 (D): C 178.347 178.347 178.494 -0.147 RESID 38 (D): CA 56.729 56.729 56.949 -0.220 RESID 38 (D): CB 41.048 41.048 41.056 -0.008 RESID 38 (D): H 8.046 8.046 8.081 -0.035 RESID 39 (K): N 118.627 118.627 121.007 -2.380 RESID 39 (K): HA 4.148 4.148 4.051 0.097 RESID 39 (K): C 178.588 178.588 178.889 -0.301 RESID 39 (K): CA 58.226 58.226 59.535 -1.309 RESID 39 (K): CB 32.657 32.657 32.598 0.059 RESID 39 (K): H 7.757 7.757 7.771 -0.014 RESID 40 (V): N 116.146 116.146 119.170 -3.024 RESID 40 (V): HA 3.909 3.909 3.779 0.130 RESID 40 (V): C 176.683 176.683 177.444 -0.761 RESID 40 (V): CA 64.408 64.408 65.116 -0.708 RESID 40 (V): CB 32.334 32.334 31.283 1.051 RESID 40 (V): H 7.792 7.792 8.057 -0.265 RESID 41 (A): N 122.561 122.561 121.036 1.525 RESID 41 (A): HA 4.123 4.123 4.255 -0.132 RESID 41 (A): C 179.106 179.106 179.905 -0.799 RESID 41 (A): CA 54.529 54.529 54.618 -0.090 RESID 41 (A): CB 18.601 18.601 18.507 0.094 RESID 41 (A): H 8.094 8.094 7.486 0.608 RESID 42 (G): N 105.072 105.072 106.845 -1.773 RESID 42 (G): C 174.941 174.941 176.009 -1.068 RESID 42 (G): CA 46.027 46.027 46.209 -0.182 RESID 42 (G): H 8.044 8.044 8.126 -0.082 RESID 43 (K): N 119.123 119.123 119.186 -0.063 RESID 43 (K): HA 4.341 4.341 4.224 0.117 RESID 43 (K): C 176.631 176.631 176.627 0.004 RESID 43 (K): CA 56.797 56.797 56.751 0.046 RESID 43 (K): CB 33.396 33.396 32.741 0.655 RESID 43 (K): H 7.834 7.834 8.091 -0.257 RESID 44 (V): N 116.413 116.413 120.106 -3.693 RESID 44 (V): HA 4.146 4.146 4.168 -0.022 RESID 44 (V): C 175.018 175.018 174.228 0.790 RESID 44 (V): CA 62.331 62.331 60.233 2.099 RESID 44 (V): CB 32.641 32.641 33.167 -0.526 RESID 44 (V): H 7.650 7.650 7.114 0.536 RESID 45 (Q): N 122.078 122.078 127.534 -5.456 RESID 45 (Q): HA 4.659 4.659 4.706 -0.047 RESID 45 (Q): CA 53.664 53.664 52.938 0.726 RESID 45 (Q): CB 29.329 29.329 27.514 1.815 RESID 45 (Q): H 8.154 8.154 8.352 -0.198 RESID 46 (P): HA 4.433 4.433 4.388 0.045 RESID 46 (P): C 177.329 177.329 177.239 0.090 RESID 46 (P): CA 63.754 63.754 62.257 1.497 RESID 46 (P): CB 32.231 32.231 32.416 -0.185 RESID 47 (E): N 119.456 119.456 118.441 1.015 RESID 47 (E): HA 4.211 4.211 4.080 0.131 RESID 47 (E): C 176.484 176.484 175.847 0.637 RESID 47 (E): CA 57.468 57.468 58.033 -0.565 RESID 47 (E): CB 30.329 30.329 29.887 0.443 RESID 47 (E): H 8.491 8.491 8.412 0.079 RESID 48 (D): N 119.108 119.108 117.807 1.301 RESID 48 (D): HA 4.585 4.585 4.683 -0.098 RESID 48 (D): C 175.863 175.863 174.697 1.166 RESID 48 (D): CA 54.579 54.579 53.949 0.630 RESID 48 (D): CB 41.131 41.131 42.020 -0.889 RESID 48 (D): H 8.137 8.137 8.033 0.104 RESID 49 (N): N 117.714 117.714 120.278 -2.564 RESID 49 (N): HA 4.665 4.665 4.952 -0.287 RESID 49 (N): C 174.975 174.975 173.996 0.979 RESID 49 (N): CA 53.728 53.728 51.783 1.945 RESID 49 (N): CB 39.131 39.131 40.589 -1.458 RESID 49 (N): H 8.173 8.173 8.447 -0.274 RESID 50 (K): N 120.215 120.215 119.929 0.286 RESID 50 (K): HA 4.308 4.308 4.482 -0.174 RESID 50 (K): C 176.950 176.950 175.895 1.055 RESID 50 (K): CA 56.828 56.828 56.729 0.099 RESID 50 (K): CB 33.031 33.031 34.266 -1.235 RESID 50 (K): H 8.098 8.098 8.425 -0.327 RESID 51 (G): N 109.286 109.286 112.719 -3.433 RESID 51 (G): C 175.251 175.251 174.393 0.858 RESID 51 (G): CA 45.913 45.913 44.819 1.094 RESID 51 (G): H 8.295 8.295 8.476 -0.181 RESID 52 (V): N 119.528 119.528 121.683 -2.155 RESID 52 (V): HA 3.864 3.864 4.089 -0.225 RESID 52 (V): C 176.372 176.372 176.241 0.131 RESID 52 (V): CA 64.346 64.346 63.486 0.860 RESID 52 (V): CB 32.230 32.230 32.015 0.215 RESID 52 (V): H 7.940 7.940 8.271 -0.331 RESID 53 (F): N 118.265 118.265 120.551 -2.286 RESID 53 (F): HA 4.593 4.593 4.831 -0.238 RESID 53 (F): C 176.441 176.441 177.084 -0.643 RESID 53 (F): CA 58.676 58.676 59.200 -0.524 RESID 53 (F): CB 38.635 38.635 39.319 -0.684 RESID 53 (F): H 8.046 8.046 7.902 0.144 RESID 54 (Q): N 119.441 119.441 118.837 0.604 RESID 54 (Q): HA 4.171 4.171 4.074 0.097 RESID 54 (Q): C 177.166 177.166 177.795 -0.629 RESID 54 (Q): CA 57.549 57.549 59.281 -1.732 RESID 54 (Q): CB 29.499 29.499 28.331 1.169 RESID 54 (Q): H 7.978 7.978 8.622 -0.644 RESID 55 (G): N 107.822 107.822 104.475 3.347 RESID 55 (G): C 175.294 175.294 175.169 0.125 RESID 55 (G): CA 46.188 46.188 45.371 0.817 RESID 55 (G): H 8.120 8.120 8.325 -0.205 RESID 56 (V): N 119.174 119.174 121.784 -2.610 RESID 56 (V): HA 3.972 3.972 3.725 0.247 RESID 56 (V): C 176.527 176.527 177.761 -1.234 RESID 56 (V): CA 64.004 64.004 65.662 -1.658 RESID 56 (V): CB 32.192 32.192 31.075 1.117 RESID 56 (V): H 7.774 7.774 7.136 0.638 RESID 57 (H): N 119.221 119.221 119.312 -0.091 RESID 57 (H): HA 4.542 4.542 4.240 0.302 RESID 57 (H): CA 56.973 56.973 59.705 -2.732 RESID 57 (H): CB 29.608 29.608 29.884 -0.276 RESID 57 (H): H 8.201 8.201 7.978 0.223 RESID 58 (D): HA 4.580 4.580 4.363 0.217 RESID 58 (D): C 177.097 177.097 177.659 -0.562 RESID 58 (D): CA 55.021 55.021 57.412 -2.391 RESID 58 (D): CB 41.236 41.236 40.163 1.073 RESID 59 (S): N 116.347 116.347 114.990 1.357 RESID 59 (S): HA 4.372 4.372 4.156 0.216 RESID 59 (S): C 175.087 175.087 175.966 -0.879 RESID 59 (S): CA 59.207 59.207 60.325 -1.118 RESID 59 (S): CB 63.780 63.780 62.950 0.830 RESID 59 (S): H 8.134 8.134 7.546 0.588 RESID 60 (A): N 125.097 125.097 122.690 2.407 RESID 60 (A): HA 4.253 4.253 4.057 0.196 RESID 60 (A): C 178.192 178.192 178.629 -0.437 RESID 60 (A): CA 53.561 53.561 54.138 -0.577 RESID 60 (A): CB 19.078 19.078 18.610 0.468 RESID 60 (A): H 8.203 8.203 7.523 0.680 RESID 61 (E): N 118.432 118.432 117.906 0.526 RESID 61 (E): HA 4.200 4.200 4.267 -0.067 RESID 61 (E): C 177.036 177.036 177.238 -0.202 RESID 61 (E): CA 57.224 57.224 56.968 0.256 RESID 61 (E): CB 30.228 30.228 30.209 0.019 RESID 61 (E): H 8.095 8.095 7.513 0.582 RESID 62 (K): N 120.770 120.770 120.292 0.478 RESID 62 (K): HA 4.297 4.297 3.890 0.407 RESID 62 (K): C 177.450 177.450 176.307 1.143 RESID 62 (K): CA 56.826 56.826 57.341 -0.515 RESID 62 (K): CB 32.943 32.943 32.718 0.225 RESID 62 (K): H 7.969 7.969 7.641 0.328 RESID 63 (G): N 108.912 108.912 110.809 -1.897 RESID 63 (G): C 174.432 174.432 173.007 1.425 RESID 63 (G): CA 45.751 45.751 44.538 1.213 RESID 63 (G): H 8.287 8.287 8.114 0.173 RESID 64 (K): N 120.529 120.529 122.725 -2.196 RESID 64 (K): HA 4.298 4.298 4.654 -0.356 RESID 64 (K): C 176.622 176.622 174.875 1.747 RESID 64 (K): CA 56.731 56.731 55.906 0.825 RESID 64 (K): CB 33.117 33.117 34.963 -1.846 RESID 64 (K): H 8.019 8.019 8.120 -0.101 RESID 65 (D): N 120.673 120.673 119.290 1.383 RESID 65 (D): HA 4.580 4.580 4.890 -0.310 RESID 65 (D): C 176.226 176.226 175.200 1.026 RESID 65 (D): CA 54.783 54.783 53.489 1.294 RESID 65 (D): CB 41.172 41.172 42.346 -1.174 RESID 65 (D): H 8.296 8.296 8.500 -0.204 RESID 66 (N): N 118.902 118.902 116.801 2.101 RESID 66 (N): HA 4.690 4.690 4.949 -0.259 RESID 66 (N): C 175.217 175.217 174.277 0.940 RESID 66 (N): CA 53.475 53.475 51.979 1.496 RESID 66 (N): CB 39.117 39.117 40.306 -1.188 RESID 66 (N): H 8.212 8.212 8.457 -0.245 RESID 67 (A): N 124.149 124.149 121.120 3.029 RESID 67 (A): HA 4.300 4.300 4.527 -0.227 RESID 67 (A): C 177.890 177.890 175.636 2.254 RESID 67 (A): CA 53.053 53.053 51.284 1.769 RESID 67 (A): CB 19.427 19.427 20.791 -1.363 RESID 67 (A): H 8.212 8.212 8.054 0.158 RESID 68 (E): N 119.216 119.216 119.115 0.101 RESID 68 (E): HA 4.271 4.271 4.360 -0.089 RESID 68 (E): C 177.243 177.243 175.921 1.322 RESID 68 (E): CA 56.797 56.797 55.705 1.093 RESID 68 (E): CB 30.159 30.159 31.207 -1.048 RESID 68 (E): H 8.286 8.286 8.409 -0.123 RESID 69 (G): N 109.637 109.637 108.243 1.394 RESID 69 (G): C 174.371 174.371 173.498 0.873 RESID 69 (G): CA 45.634 45.634 44.460 1.174 RESID 69 (G): H 8.293 8.293 7.988 0.305 RESID 70 (Q): N 119.629 119.629 117.468 2.161 RESID 70 (Q): HA 4.393 4.393 4.728 -0.335 RESID 70 (Q): C 176.502 176.502 175.964 0.538 RESID 70 (Q): CA 56.046 56.046 54.233 1.812 RESID 70 (Q): CB 29.627 29.627 31.245 -1.618 RESID 70 (Q): H 8.201 8.201 8.579 -0.378 RESID 71 (G): N 109.977 109.977 107.880 2.097 RESID 71 (G): C 173.992 173.992 173.994 -0.002 RESID 71 (G): CA 45.634 45.634 44.171 1.463 RESID 71 (G): H 8.424 8.424 8.313 0.111 RESID 72 (E): N 120.532 120.532 119.014 1.518 RESID 72 (E): HA 4.411 4.411 4.522 -0.111 RESID 72 (E): C 176.639 176.639 175.796 0.843 RESID 72 (E): CA 56.618 56.618 55.417 1.201 RESID 72 (E): CB 30.731 30.731 32.357 -1.626 RESID 72 (E): H 8.244 8.244 8.266 -0.022 RESID 73 (S): N 117.827 117.827 119.727 -1.900 RESID 73 (S): HA 4.589 4.589 4.725 -0.136 RESID 73 (S): C 175.475 175.475 175.366 0.109 RESID 73 (S): CA 58.064 58.064 57.532 0.532 RESID 73 (S): CB 64.761 64.761 63.270 1.491 RESID 73 (S): H 8.689 8.689 8.736 -0.047 RESID 74 (L): N 124.414 124.414 128.803 -4.389 RESID 74 (L): HA 4.201 4.201 4.072 0.129 RESID 74 (L): C 178.735 178.735 177.778 0.957 RESID 74 (L): CA 57.895 57.895 57.477 0.418 RESID 74 (L): CB 41.934 41.934 41.934 0.000 RESID 74 (L): H 8.514 8.514 8.812 -0.298 RESID 75 (A): N 120.291 120.291 119.777 0.514 RESID 75 (A): HA 3.990 3.990 3.975 0.015 RESID 75 (A): C 179.046 179.046 180.107 -1.061 RESID 75 (A): CA 55.267 55.267 54.998 0.269 RESID 75 (A): CB 18.594 18.594 17.672 0.922 RESID 75 (A): H 8.160 8.160 8.286 -0.126 RESID 76 (D): N 117.288 117.288 117.535 -0.247 RESID 76 (D): HA 4.406 4.406 4.514 -0.108 RESID 76 (D): C 178.476 178.476 178.722 -0.246 RESID 76 (D): CA 57.133 57.133 57.173 -0.040 RESID 76 (D): CB 40.652 40.652 41.176 -0.524 RESID 76 (D): H 7.773 7.773 8.159 -0.386 RESID 77 (Q): N 119.454 119.454 118.728 0.726 RESID 77 (Q): HA 4.162 4.162 4.134 0.028 RESID 77 (Q): C 178.037 178.037 178.079 -0.042 RESID 77 (Q): CA 58.381 58.381 58.418 -0.037 RESID 77 (Q): CB 29.480 29.480 28.820 0.660 RESID 77 (Q): H 7.994 7.994 7.552 0.442 RESID 78 (A): N 121.577 121.577 123.143 -1.566 RESID 78 (A): HA 4.149 4.149 4.147 0.002 RESID 78 (A): C 178.977 178.977 179.562 -0.585 RESID 78 (A): CA 55.131 55.131 55.358 -0.227 RESID 78 (A): CB 18.655 18.655 18.236 0.419 RESID 78 (A): H 8.498 8.498 8.715 -0.217 RESID 79 (R): N 117.138 117.138 118.317 -1.179 RESID 79 (R): HA 4.012 4.012 4.074 -0.062 RESID 79 (R): C 175.449 175.449 178.716 -3.267 RESID 79 (R): CA 59.503 59.503 59.065 0.438 RESID 79 (R): CB 30.146 30.146 29.767 0.379 RESID 79 (R): H 8.101 8.101 7.701 0.400 RESID 80 (D): N 120.784 120.784 119.687 1.097 RESID 80 (D): HA 4.513 4.513 4.500 0.013 RESID 80 (D): C 178.882 178.882 178.690 0.192 RESID 80 (D): CA 56.876 56.876 57.134 -0.258 RESID 80 (D): CB 40.328 40.328 40.978 -0.650 RESID 80 (D): H 8.000 8.000 7.653 0.347 RESID 81 (Y): N 120.298 120.298 120.885 -0.587 RESID 81 (Y): HA 4.431 4.431 4.368 0.063 RESID 81 (Y): C 177.855 177.855 178.047 -0.192 RESID 81 (Y): CA 60.834 60.834 60.541 0.293 RESID 81 (Y): CB 38.478 38.478 38.738 -0.260 RESID 81 (Y): H 8.127 8.127 7.609 0.518 RESID 82 (M): N 118.452 118.452 118.378 0.074 RESID 82 (M): HA 4.239 4.239 4.231 0.008 RESID 82 (M): C 178.175 178.175 178.916 -0.741 RESID 82 (M): CA 58.757 58.757 58.668 0.089 RESID 82 (M): CB 32.631 32.631 32.352 0.279 RESID 82 (M): H 8.382 8.382 8.697 -0.315 RESID 83 (G): N 106.740 106.740 105.676 1.064 RESID 83 (G): C 176.717 176.717 175.178 1.539 RESID 83 (G): CA 47.331 47.331 47.203 0.128 RESID 83 (G): H 8.308 8.308 8.087 0.221 RESID 84 (A): N 125.357 125.357 124.043 1.314 RESID 84 (A): HA 4.287 4.287 4.096 0.191 RESID 84 (A): C 180.149 180.149 179.347 0.802 RESID 84 (A): CA 54.648 54.648 55.031 -0.383 RESID 84 (A): CB 18.541 18.541 18.231 0.310 RESID 84 (A): H 7.905 7.905 7.648 0.257 RESID 85 (A): N 121.332 121.332 120.776 0.556 RESID 85 (A): HA 4.025 4.025 4.061 -0.036 RESID 85 (A): C 178.847 178.847 180.004 -1.157 RESID 85 (A): CA 55.283 55.283 55.098 0.185 RESID 85 (A): CB 18.487 18.487 18.086 0.401 RESID 85 (A): H 8.341 8.341 7.838 0.503 RESID 86 (K): N 116.980 116.980 118.758 -1.778 RESID 86 (K): HA 3.872 3.872 3.994 -0.122 RESID 86 (K): C 178.485 178.485 179.011 -0.526 RESID 86 (K): CA 60.193 60.193 58.901 1.292 RESID 86 (K): CB 32.331 32.331 31.557 0.774 RESID 86 (K): H 8.360 8.360 7.550 0.810 RESID 87 (S): N 113.632 113.632 115.102 -1.470 RESID 87 (S): HA 4.299 4.299 4.097 0.202 RESID 87 (S): C 176.467 176.467 176.641 -0.174 RESID 87 (S): CA 61.614 61.614 61.678 -0.065 RESID 87 (S): CB 63.064 63.064 62.981 0.083 RESID 87 (S): H 7.863 7.863 7.805 0.058 RESID 88 (K): N 120.925 120.925 121.315 -0.390 RESID 88 (K): HA 4.345 4.345 4.047 0.298 RESID 88 (K): C 178.502 178.502 178.962 -0.460 RESID 88 (K): CA 57.696 57.696 58.631 -0.935 RESID 88 (K): CB 32.011 32.011 32.214 -0.203 RESID 88 (K): H 7.843 7.843 7.914 -0.071 RESID 89 (L): N 119.955 119.955 120.995 -1.040 RESID 89 (L): HA 4.105 4.105 3.929 0.176 RESID 89 (L): C 178.209 178.209 178.507 -0.298 RESID 89 (L): CA 58.197 58.197 58.043 0.154 RESID 89 (L): CB 41.631 41.631 41.640 -0.009 RESID 89 (L): H 8.174 8.174 8.460 -0.286 RESID 90 (N): N 117.013 117.013 116.544 0.469 RESID 90 (N): HA 4.393 4.393 4.394 -0.001 RESID 90 (N): C 174.164 174.164 177.586 -3.422 RESID 90 (N): CA 57.166 57.166 56.867 0.299 RESID 90 (N): CB 38.952 38.952 38.200 0.752 RESID 90 (N): H 8.223 8.223 8.285 -0.062 RESID 91 (D): N 119.959 119.959 118.769 1.190 RESID 91 (D): HA 4.457 4.457 4.482 -0.025 RESID 91 (D): C 178.804 178.804 177.737 1.067 RESID 91 (D): CA 57.438 57.438 57.280 0.158 RESID 91 (D): CB 40.179 40.179 40.663 -0.483 RESID 91 (D): H 8.043 8.043 7.505 0.538 RESID 92 (A): N 123.900 123.900 122.578 1.322 RESID 92 (A): HA 4.203 4.203 4.284 -0.081 RESID 92 (A): C 178.951 178.951 179.625 -0.674 RESID 92 (A): CA 55.537 55.537 54.984 0.553 RESID 92 (A): CB 18.504 18.504 18.780 -0.276 RESID 92 (A): H 8.256 8.256 7.630 0.626 RESID 93 (V): N 118.228 118.228 119.585 -1.357 RESID 93 (V): HA 3.594 3.594 3.558 0.036 RESID 93 (V): C 178.761 178.761 178.127 0.634 RESID 93 (V): CA 67.157 67.157 66.769 0.388 RESID 93 (V): CB 31.795 31.795 30.435 1.360 RESID 93 (V): H 8.449 8.449 8.687 -0.238 RESID 94 (E): N 120.485 120.485 119.418 1.067 RESID 94 (E): HA 4.045 4.045 3.962 0.083 RESID 94 (E): C 179.347 179.347 179.367 -0.020 RESID 94 (E): CA 59.631 59.631 60.084 -0.453 RESID 94 (E): CB 29.531 29.531 29.530 0.000 RESID 94 (E): H 8.175 8.175 7.864 0.311 RESID 95 (Y): N 120.806 120.806 119.747 1.059 RESID 95 (Y): HA 4.228 4.228 4.288 -0.060 RESID 95 (Y): C 178.407 178.407 177.631 0.776 RESID 95 (Y): CA 61.561 61.561 61.197 0.364 RESID 95 (Y): CB 38.631 38.631 38.613 0.018 RESID 95 (Y): H 8.197 8.197 7.383 0.814 RESID 96 (V): N 118.584 118.584 119.515 -0.931 RESID 96 (V): HA 3.483 3.483 3.660 -0.177 RESID 96 (V): C 177.752 177.752 178.213 -0.461 RESID 96 (V): CA 66.680 66.680 66.175 0.505 RESID 96 (V): CB 32.022 32.022 30.831 1.191 RESID 96 (V): H 8.525 8.525 8.545 -0.020 RESID 97 (S): N 114.566 114.566 114.879 -0.313 RESID 97 (S): HA 4.080 4.080 4.175 -0.095 RESID 97 (S): C 176.803 176.803 176.982 -0.179 RESID 97 (S): CA 61.800 61.800 62.517 -0.717 RESID 97 (S): CB 63.258 63.258 62.887 0.371 RESID 97 (S): H 8.642 8.642 8.895 -0.253 RESID 98 (G): N 107.586 107.586 107.184 0.402 RESID 98 (G): C 175.553 175.553 175.248 0.305 RESID 98 (G): CA 46.556 46.556 45.856 0.700 RESID 98 (G): H 7.926 7.926 7.638 0.288 RESID 99 (R): N 119.948 119.948 120.884 -0.936 RESID 99 (R): HA 4.203 4.203 4.393 -0.190 RESID 99 (R): C 177.830 177.830 178.436 -0.606 RESID 99 (R): CA 57.129 57.129 57.234 -0.105 RESID 99 (R): CB 30.212 30.212 30.846 -0.634 RESID 99 (R): H 7.611 7.611 7.457 0.154 RESID 100 (V): N 116.709 116.709 118.306 -1.597 RESID 100 (V): HA 3.940 3.940 3.725 0.215 RESID 100 (V): C 176.381 176.381 177.343 -0.962 RESID 100 (V): CA 63.931 63.931 65.964 -2.033 RESID 100 (V): CB 32.331 32.331 31.977 0.354 RESID 100 (V): H 7.906 7.906 8.490 -0.584 RESID 101 (H): N 117.584 117.584 117.665 -0.081 RESID 101 (H): HA 4.775 4.775 4.194 0.581 RESID 101 (H): C 175.484 175.484 175.092 0.392 RESID 101 (H): CA 55.862 55.862 57.753 -1.891 RESID 101 (H): CB 29.517 29.517 29.183 0.334 RESID 101 (H): H 8.061 8.061 8.145 -0.084 RESID 102 (G): N 109.164 109.164 107.720 1.444 RESID 102 (G): C 174.121 174.121 172.617 1.504 RESID 102 (G): CA 45.719 45.719 44.394 1.325 RESID 102 (G): H 7.990 7.990 8.159 -0.169 RESID 103 (E): N 120.493 120.493 121.827 -1.334 RESID 103 (E): HA 4.315 4.315 4.328 -0.013 RESID 103 (E): C 176.467 176.467 176.020 0.447 RESID 103 (E): CA 56.451 56.451 56.447 0.005 RESID 103 (E): CB 30.731 30.731 30.056 0.675 RESID 103 (E): H 8.320 8.320 8.498 -0.178 RESID 104 (E): N 122.018 122.018 124.436 -2.418 RESID 104 (E): HA 4.263 4.263 4.340 -0.077 RESID 104 (E): C 175.820 175.820 175.486 0.334 RESID 104 (E): CA 56.480 56.480 56.758 -0.278 RESID 104 (E): CB 30.654 30.654 30.178 0.476 RESID 104 (E): H 8.358 8.358 8.459 -0.101 RESID 105 (D): N 122.625 122.625 124.494 -1.869 RESID 105 (D): HA 4.898 4.898 4.798 0.100 RESID 105 (D): CA 51.728 51.728 53.114 -1.387 RESID 105 (D): CB 41.614 41.614 41.578 0.036 RESID 105 (D): H 8.350 8.350 8.500 -0.150 RESID 106 (P): HA 4.466 4.466 4.536 -0.070 RESID 106 (P): C 177.605 177.605 176.573 1.032 RESID 106 (P): CA 63.921 63.921 62.698 1.223 RESID 106 (P): CB 32.296 32.296 31.356 0.940 RESID 107 (T): N 111.954 111.954 118.068 -6.114 RESID 107 (T): HA 4.281 4.281 4.461 -0.180 RESID 107 (T): C 174.889 174.889 174.526 0.363 RESID 107 (T): CA 62.896 62.896 61.484 1.412 RESID 107 (T): CB 69.593 69.593 70.396 -0.803 RESID 107 (T): H 8.355 8.355 8.135 0.220 RESID 108 (K): N 123.177 123.177 125.003 -1.826 RESID 108 (K): HA 4.355 4.355 4.425 -0.070 RESID 108 (K): C 175.406 175.406 176.482 -1.076 RESID 108 (K): CA 56.252 56.252 56.036 0.216 RESID 108 (K): CB 32.964 32.964 33.004 -0.040 RESID 108 (K): H 7.739 7.739 8.472 -0.733 N HA C CA CB H RESID 3 (D): ----- -0.133 1.746 0.334 -0.149 ----- RESID 4 (A): -3.556 -0.359 1.595 0.832 -1.129 -0.208 RESID 5 (G): 1.445 ----- -0.084 -0.286 ----- -0.614 RESID 6 (R): 2.144 -0.160 1.544 1.133 -2.425 0.297 RESID 7 (K): 3.336 0.288 -0.128 -0.366 0.297 -0.564 RESID 8 (G): 0.951 ----- -0.901 -0.625 ----- -0.373 RESID 9 (F): -3.612 -0.266 -0.231 1.068 -0.057 -0.168 RESID 10 (G): -0.454 ----- -0.066 -0.869 ----- 0.710 RESID 11 (E): -0.535 0.082 -4.053 -1.186 0.468 -0.700 RESID 12 (K): 0.676 0.271 -0.401 -1.004 0.366 0.313 RESID 13 (A): -1.126 0.047 -1.609 -0.548 0.473 -0.238 RESID 14 (S): -1.270 -0.090 -0.831 -0.366 0.485 -0.154 RESID 15 (E): -0.573 0.074 -0.213 -0.795 0.244 0.327 RESID 16 (A): -1.054 0.209 -1.948 -1.167 0.551 -0.255 RESID 17 (L): 0.699 0.251 -1.402 -2.155 0.962 0.063 RESID 18 (K): 0.770 0.104 ----- -0.525 0.189 0.264 RESID 19 (P): ----- 0.078 0.963 1.300 0.254 ----- RESID 20 (D): 3.389 0.077 1.209 -0.136 0.080 0.155 RESID 21 (S): 2.194 -0.226 1.475 0.424 -1.656 -0.625 RESID 22 (Q): 2.487 -0.165 2.062 0.871 -3.180 -0.181 RESID 23 (K): -0.078 -0.057 0.817 -0.519 2.160 -0.454 RESID 24 (S): 1.376 -0.179 1.270 0.939 -0.286 0.323 RESID 25 (Y): -1.184 0.223 -0.015 -0.288 0.679 -0.742 RESID 26 (A): 0.567 -0.331 -1.214 0.483 0.513 -0.174 RESID 27 (E): -0.638 -0.074 -0.095 0.706 0.556 -0.000 RESID 28 (Q): -1.205 0.293 0.372 -0.045 0.931 0.283 RESID 29 (G): 1.068 ----- -1.112 0.945 ----- 0.336 RESID 30 (K): -0.612 0.130 0.054 0.390 0.184 0.977 RESID 31 (E): 0.287 0.002 -1.136 0.448 -0.170 -0.023 RESID 32 (Y): -0.591 0.169 0.293 -0.313 0.612 0.372 RESID 33 (I): -1.039 0.160 -0.284 -1.318 0.323 0.489 RESID 34 (T): -0.053 0.120 0.171 -0.184 0.473 0.356 RESID 35 (D): -0.235 -0.084 -0.701 -0.679 1.025 -0.441 RESID 36 (K): -2.678 0.145 -0.642 -2.022 -0.414 0.016 RESID 37 (A): -0.151 -0.137 -1.291 0.472 0.226 -0.012 RESID 38 (D): -2.319 -0.122 -0.147 -0.220 -0.008 -0.035 RESID 39 (K): -2.380 0.097 -0.301 -1.309 0.059 -0.014 RESID 40 (V): -3.024 0.130 -0.761 -0.708 1.051 -0.265 RESID 41 (A): 1.525 -0.132 -0.799 -0.090 0.094 0.608 RESID 42 (G): -1.773 ----- -1.068 -0.182 ----- -0.082 RESID 43 (K): -0.063 0.117 0.004 0.046 0.655 -0.257 RESID 44 (V): -3.693 -0.022 0.790 2.099 -0.526 0.536 RESID 45 (Q): -5.456 -0.047 ----- 0.726 1.815 -0.198 RESID 46 (P): ----- 0.045 0.090 1.497 -0.185 ----- RESID 47 (E): 1.015 0.131 0.637 -0.565 0.443 0.079 RESID 48 (D): 1.301 -0.098 1.166 0.630 -0.889 0.104 RESID 49 (N): -2.564 -0.287 0.979 1.945 -1.458 -0.274 RESID 50 (K): 0.286 -0.174 1.055 0.099 -1.235 -0.327 RESID 51 (G): -3.433 ----- 0.858 1.094 ----- -0.181 RESID 52 (V): -2.155 -0.225 0.131 0.860 0.215 -0.331 RESID 53 (F): -2.286 -0.238 -0.643 -0.524 -0.684 0.144 RESID 54 (Q): 0.604 0.097 -0.629 -1.732 1.169 -0.644 RESID 55 (G): 3.347 ----- 0.125 0.817 ----- -0.205 RESID 56 (V): -2.610 0.247 -1.234 -1.658 1.117 0.638 RESID 57 (H): -0.091 0.302 ----- -2.732 -0.276 0.223 RESID 58 (D): ----- 0.217 -0.562 -2.391 1.073 ----- RESID 59 (S): 1.357 0.216 -0.879 -1.118 0.830 0.588 RESID 60 (A): 2.407 0.196 -0.437 -0.577 0.468 0.680 RESID 61 (E): 0.526 -0.067 -0.202 0.256 0.019 0.582 RESID 62 (K): 0.478 0.407 1.143 -0.515 0.225 0.328 RESID 63 (G): -1.897 ----- 1.425 1.213 ----- 0.173 RESID 64 (K): -2.196 -0.356 1.747 0.825 -1.846 -0.101 RESID 65 (D): 1.383 -0.310 1.026 1.294 -1.174 -0.204 RESID 66 (N): 2.101 -0.259 0.940 1.496 -1.188 -0.245 RESID 67 (A): 3.029 -0.227 2.254 1.769 -1.363 0.158 RESID 68 (E): 0.101 -0.089 1.322 1.093 -1.048 -0.123 RESID 69 (G): 1.394 ----- 0.873 1.174 ----- 0.305 RESID 70 (Q): 2.161 -0.335 0.538 1.812 -1.618 -0.378 RESID 71 (G): 2.097 ----- -0.002 1.463 ----- 0.111 RESID 72 (E): 1.518 -0.111 0.843 1.201 -1.626 -0.022 RESID 73 (S): -1.900 -0.136 0.109 0.532 1.491 -0.047 RESID 74 (L): -4.389 0.129 0.957 0.418 0.000 -0.298 RESID 75 (A): 0.514 0.015 -1.061 0.269 0.922 -0.126 RESID 76 (D): -0.247 -0.108 -0.246 -0.040 -0.524 -0.386 RESID 77 (Q): 0.726 0.028 -0.042 -0.037 0.660 0.442 RESID 78 (A): -1.566 0.002 -0.585 -0.227 0.419 -0.217 RESID 79 (R): -1.179 -0.062 -3.267 0.438 0.379 0.400 RESID 80 (D): 1.097 0.013 0.192 -0.258 -0.650 0.347 RESID 81 (Y): -0.587 0.063 -0.192 0.293 -0.260 0.518 RESID 82 (M): 0.074 0.008 -0.741 0.089 0.279 -0.315 RESID 83 (G): 1.064 ----- 1.539 0.128 ----- 0.221 RESID 84 (A): 1.314 0.191 0.802 -0.383 0.310 0.257 RESID 85 (A): 0.556 -0.036 -1.157 0.185 0.401 0.503 RESID 86 (K): -1.778 -0.122 -0.526 1.292 0.774 0.810 RESID 87 (S): -1.470 0.202 -0.174 -0.065 0.083 0.058 RESID 88 (K): -0.390 0.298 -0.460 -0.935 -0.203 -0.071 RESID 89 (L): -1.040 0.176 -0.298 0.154 -0.009 -0.286 RESID 90 (N): 0.469 -0.001 -3.422 0.299 0.752 -0.062 RESID 91 (D): 1.190 -0.025 1.067 0.158 -0.483 0.538 RESID 92 (A): 1.322 -0.081 -0.674 0.553 -0.276 0.626 RESID 93 (V): -1.357 0.036 0.634 0.388 1.360 -0.238 RESID 94 (E): 1.067 0.083 -0.020 -0.453 0.000 0.311 RESID 95 (Y): 1.059 -0.060 0.776 0.364 0.018 0.814 RESID 96 (V): -0.931 -0.177 -0.461 0.505 1.191 -0.020 RESID 97 (S): -0.313 -0.095 -0.179 -0.717 0.371 -0.253 RESID 98 (G): 0.402 ----- 0.305 0.700 ----- 0.288 RESID 99 (R): -0.936 -0.190 -0.606 -0.105 -0.634 0.154 RESID 100 (V): -1.597 0.215 -0.962 -2.033 0.354 -0.584 RESID 101 (H): -0.081 0.581 0.392 -1.891 0.334 -0.084 RESID 102 (G): 1.444 ----- 1.504 1.325 ----- -0.169 RESID 103 (E): -1.334 -0.013 0.447 0.005 0.675 -0.178 RESID 104 (E): -2.418 -0.077 0.334 -0.278 0.476 -0.101 RESID 105 (D): -1.869 0.100 ----- -1.387 0.036 -0.150 RESID 106 (P): ----- -0.070 1.032 1.223 0.940 ----- RESID 107 (T): -6.114 -0.180 0.363 1.412 -0.803 0.220 RESID 108 (K): -1.826 -0.070 -1.076 0.216 -0.040 -0.733 DATA CS_STAT_INFO N RMS: 1.882 ppm Count: 101 Average Difference: 0.293 +/- 1.868 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 120 Average Difference: -0.029 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 102 Average Difference: 0.002 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 107 Average Difference: -0.070 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 0.906 ppm Count: 94 Average Difference: -0.032 +/- 0.911 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 101 Average Difference: -0.029 +/- 0.378 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 4.346 0.200 RESID 2 (S): CA 58.499 58.499 58.377 0.122 RESID 2 (S): CB 64.011 64.011 63.376 0.635 RESID 3 (D): HA 4.602 4.602 4.716 -0.114 RESID 3 (D): C 176.010 176.010 175.232 0.778 RESID 3 (D): CA 54.736 54.736 53.693 1.043 RESID 3 (D): CB 41.269 41.269 41.883 -0.614 RESID 4 (A): N 123.253 123.253 121.211 2.042 RESID 4 (A): HA 4.326 4.326 4.273 0.053 RESID 4 (A): C 178.097 178.097 177.093 1.004 RESID 4 (A): CA 52.847 52.847 52.954 -0.107 RESID 4 (A): CB 19.323 19.323 17.924 1.399 RESID 4 (A): H 8.095 8.095 8.650 -0.555 RESID 5 (G): N 107.651 107.651 108.991 -1.340 RESID 5 (G): C 174.828 174.828 174.286 0.542 RESID 5 (G): CA 45.448 45.448 44.763 0.685 RESID 5 (G): H 8.167 8.167 8.357 -0.190 RESID 6 (R): N 120.230 120.230 122.035 -1.805 RESID 6 (R): HA 4.349 4.349 4.683 -0.334 RESID 6 (R): C 176.562 176.562 175.199 1.363 RESID 6 (R): CA 56.399 56.399 55.685 0.714 RESID 6 (R): CB 30.831 30.831 31.596 -0.765 RESID 6 (R): H 8.060 8.060 8.477 -0.417 RESID 7 (K): N 121.076 121.076 122.228 -1.152 RESID 7 (K): HA 4.257 4.257 4.666 -0.409 RESID 7 (K): C 177.010 177.010 177.473 -0.463 RESID 7 (K): CA 56.920 56.920 55.209 1.711 RESID 7 (K): CB 32.831 32.831 34.208 -1.377 RESID 7 (K): H 8.181 8.181 8.296 -0.115 RESID 8 (G): N 108.196 108.196 107.889 0.307 RESID 8 (G): C 174.828 174.828 176.176 -1.348 RESID 8 (G): CA 45.829 45.829 46.994 -1.165 RESID 8 (G): H 8.141 8.141 8.673 -0.532 RESID 9 (F): N 120.374 120.374 121.563 -1.189 RESID 9 (F): HA 4.392 4.392 4.349 0.043 RESID 9 (F): C 176.898 176.898 177.081 -0.183 RESID 9 (F): CA 59.980 59.980 58.456 1.524 RESID 9 (F): CB 39.553 39.553 39.078 0.475 RESID 9 (F): H 8.072 8.072 8.422 -0.350 RESID 10 (G): N 107.944 107.944 108.261 -0.317 RESID 10 (G): C 175.441 175.441 175.365 0.076 RESID 10 (G): CA 46.822 46.822 47.290 -0.468 RESID 10 (G): H 8.431 8.431 8.131 0.300 RESID 11 (E): N 121.098 121.098 121.281 -0.183 RESID 11 (E): HA 4.100 4.100 3.909 0.191 RESID 11 (E): C 175.234 175.234 179.172 -3.938 RESID 11 (E): CA 58.971 58.971 59.291 -0.320 RESID 11 (E): CB 29.898 29.898 29.056 0.842 RESID 11 (E): H 8.003 8.003 7.825 0.178 RESID 12 (K): N 119.103 119.103 119.366 -0.263 RESID 12 (K): HA 4.144 4.144 4.013 0.131 RESID 12 (K): C 178.520 178.520 178.800 -0.280 RESID 12 (K): CA 58.337 58.337 58.658 -0.321 RESID 12 (K): CB 32.394 32.394 32.129 0.265 RESID 12 (K): H 7.930 7.930 7.340 0.590 RESID 13 (A): N 121.534 121.534 122.739 -1.205 RESID 13 (A): HA 4.011 4.011 3.902 0.109 RESID 13 (A): C 178.364 178.364 179.767 -1.403 RESID 13 (A): CA 54.728 54.728 55.157 -0.429 RESID 13 (A): CB 18.460 18.460 17.866 0.594 RESID 13 (A): H 8.216 8.216 8.293 -0.077 RESID 14 (S): N 111.263 111.263 112.740 -1.477 RESID 14 (S): HA 4.114 4.114 4.123 -0.009 RESID 14 (S): C 176.148 176.148 176.958 -0.810 RESID 14 (S): CA 61.159 61.159 61.581 -0.422 RESID 14 (S): CB 63.250 63.250 63.071 0.179 RESID 14 (S): H 8.000 8.000 8.113 -0.113 RESID 15 (E): N 119.902 119.902 120.463 -0.561 RESID 15 (E): HA 4.166 4.166 4.139 0.027 RESID 15 (E): C 177.493 177.493 177.580 -0.087 RESID 15 (E): CA 58.013 58.013 58.316 -0.303 RESID 15 (E): CB 29.941 29.941 29.682 0.259 RESID 15 (E): H 7.724 7.724 7.406 0.318 RESID 16 (A): N 120.687 120.687 122.159 -1.472 RESID 16 (A): HA 4.261 4.261 4.101 0.160 RESID 16 (A): C 177.933 177.933 179.225 -1.292 RESID 16 (A): CA 53.775 53.775 54.679 -0.904 RESID 16 (A): CB 19.544 19.544 19.274 0.270 RESID 16 (A): H 7.726 7.726 8.036 -0.310 RESID 17 (L): N 116.559 116.559 116.158 0.401 RESID 17 (L): HA 4.359 4.359 4.142 0.217 RESID 17 (L): C 176.277 176.277 177.651 -1.374 RESID 17 (L): CA 54.934 54.934 56.993 -2.059 RESID 17 (L): CB 42.564 42.564 41.595 0.969 RESID 17 (L): H 7.634 7.634 7.543 0.091 RESID 18 (K): N 120.269 120.269 119.465 0.804 RESID 18 (K): HA 4.567 4.567 4.389 0.178 RESID 18 (K): CA 54.489 54.489 55.338 -0.849 RESID 18 (K): CB 32.520 32.520 32.585 -0.065 RESID 18 (K): H 7.761 7.761 7.539 0.222 RESID 19 (P): HA 4.443 4.443 4.398 0.045 RESID 19 (P): C 176.984 176.984 175.985 0.999 RESID 19 (P): CA 63.833 63.833 63.191 0.642 RESID 19 (P): CB 32.247 32.247 32.377 -0.130 RESID 20 (D): N 119.103 119.103 116.340 2.763 RESID 20 (D): HA 4.602 4.602 4.682 -0.080 RESID 20 (D): C 176.639 176.639 175.205 1.434 RESID 20 (D): CA 54.497 54.497 53.631 0.866 RESID 20 (D): CB 41.231 41.231 41.692 -0.461 RESID 20 (D): H 8.383 8.383 8.205 0.178 RESID 21 (S): N 115.970 115.970 115.333 0.637 RESID 21 (S): HA 4.376 4.376 4.365 0.011 RESID 21 (S): C 174.889 174.889 174.755 0.134 RESID 21 (S): CA 59.093 59.093 58.455 0.638 RESID 21 (S): CB 63.860 63.860 63.770 0.090 RESID 21 (S): H 8.054 8.054 8.209 -0.155 RESID 22 (Q): N 120.766 120.766 120.346 0.420 RESID 22 (Q): HA 4.278 4.278 4.196 0.082 RESID 22 (Q): C 175.984 175.984 176.160 -0.176 RESID 22 (Q): CA 56.739 56.739 56.713 0.026 RESID 22 (Q): CB 29.191 29.191 29.432 -0.241 RESID 22 (Q): H 8.452 8.452 8.426 0.026 RESID 23 (K): N 120.410 120.410 121.082 -0.672 RESID 23 (K): HA 4.337 4.337 4.081 0.256 RESID 23 (K): C 176.191 176.191 176.181 0.010 RESID 23 (K): CA 56.208 56.208 57.473 -1.265 RESID 23 (K): CB 33.736 33.736 31.644 2.092 RESID 23 (K): H 7.935 7.935 8.455 -0.520 RESID 24 (S): N 117.302 117.302 118.153 -0.851 RESID 24 (S): HA 4.492 4.492 4.805 -0.313 RESID 24 (S): C 175.717 175.717 175.447 0.270 RESID 24 (S): CA 58.145 58.145 56.740 1.405 RESID 24 (S): CB 63.815 63.815 64.525 -0.710 RESID 24 (S): H 8.365 8.365 8.123 0.242 RESID 25 (Y): N 121.904 121.904 122.006 -0.102 RESID 25 (Y): HA 4.382 4.382 4.120 0.262 RESID 25 (Y): C 177.752 177.752 177.422 0.330 RESID 25 (Y): CA 60.945 60.945 61.615 -0.670 RESID 25 (Y): CB 37.821 37.821 38.253 -0.432 RESID 25 (Y): H 8.205 8.205 9.062 -0.857 RESID 26 (A): N 121.123 121.123 121.014 0.109 RESID 26 (A): HA 4.057 4.057 3.942 0.115 RESID 26 (A): C 179.037 179.037 179.998 -0.961 RESID 26 (A): CA 55.537 55.537 55.240 0.297 RESID 26 (A): CB 18.474 18.474 18.061 0.412 RESID 26 (A): H 8.233 8.233 8.435 -0.202 RESID 27 (E): N 117.313 117.313 118.092 -0.779 RESID 27 (E): HA 4.017 4.017 4.137 -0.120 RESID 27 (E): C 179.166 179.166 179.116 0.050 RESID 27 (E): CA 59.478 59.478 59.209 0.269 RESID 27 (E): CB 29.866 29.866 29.695 0.171 RESID 27 (E): H 7.922 7.922 7.910 0.012 RESID 28 (Q): N 118.602 118.602 119.191 -0.589 RESID 28 (Q): HA 4.188 4.188 3.956 0.232 RESID 28 (Q): C 179.132 179.132 178.725 0.407 RESID 28 (Q): CA 58.845 58.845 58.715 0.130 RESID 28 (Q): CB 29.382 29.382 28.435 0.947 RESID 28 (Q): H 8.179 8.179 7.917 0.262 RESID 29 (G): N 107.984 107.984 106.960 1.024 RESID 29 (G): C 174.518 174.518 175.714 -1.196 RESID 29 (G): CA 47.586 47.586 46.736 0.850 RESID 29 (G): H 8.804 8.804 8.542 0.262 RESID 30 (K): N 121.339 121.339 122.266 -0.927 RESID 30 (K): HA 3.961 3.961 3.899 0.062 RESID 30 (K): C 178.925 178.925 179.220 -0.295 RESID 30 (K): CA 60.400 60.400 60.242 0.158 RESID 30 (K): CB 32.427 32.427 32.267 0.160 RESID 30 (K): H 8.406 8.406 7.472 0.934 RESID 31 (E): N 119.880 119.880 118.505 1.375 RESID 31 (E): HA 4.040 4.040 4.132 -0.092 RESID 31 (E): C 177.761 177.761 179.233 -1.472 RESID 31 (E): CA 59.531 59.531 58.904 0.627 RESID 31 (E): CB 29.531 29.531 29.297 0.234 RESID 31 (E): H 8.090 8.090 8.180 -0.090 RESID 32 (Y): N 119.786 119.786 121.505 -1.719 RESID 32 (Y): HA 4.271 4.271 4.172 0.099 RESID 32 (Y): C 178.054 178.054 177.968 0.086 RESID 32 (Y): CA 61.720 61.720 61.842 -0.122 RESID 32 (Y): CB 38.931 38.931 38.554 0.376 RESID 32 (Y): H 8.052 8.052 7.775 0.277 RESID 33 (I): N 116.856 116.856 118.151 -1.295 RESID 33 (I): HA 3.792 3.792 3.649 0.143 RESID 33 (I): C 177.519 177.519 178.043 -0.524 RESID 33 (I): CA 64.019 64.019 65.145 -1.126 RESID 33 (I): CB 38.111 38.111 37.700 0.411 RESID 33 (I): H 8.249 8.249 8.316 -0.067 RESID 34 (T): N 114.203 114.203 114.493 -0.290 RESID 34 (T): HA 3.934 3.934 3.838 0.096 RESID 34 (T): C 176.579 176.579 176.723 -0.144 RESID 34 (T): CA 66.459 66.459 66.661 -0.202 RESID 34 (T): CB 68.845 68.845 68.014 0.831 RESID 34 (T): H 8.254 8.254 8.172 0.082 RESID 35 (D): N 121.116 121.116 121.064 0.052 RESID 35 (D): HA 4.496 4.496 4.346 0.150 RESID 35 (D): C 177.933 177.933 178.427 -0.494 RESID 35 (D): CA 57.062 57.062 57.415 -0.353 RESID 35 (D): CB 41.828 41.828 40.694 1.134 RESID 35 (D): H 7.880 7.880 7.982 -0.102 RESID 36 (K): N 116.457 116.457 119.000 -2.543 RESID 36 (K): HA 4.157 4.157 4.033 0.124 RESID 36 (K): C 177.968 177.968 178.587 -0.619 RESID 36 (K): CA 56.871 56.871 58.762 -1.891 RESID 36 (K): CB 31.913 31.913 32.250 -0.337 RESID 36 (K): H 7.677 7.677 7.548 0.129 RESID 37 (A): N 121.588 121.588 121.889 -0.301 RESID 37 (A): HA 4.005 4.005 4.079 -0.074 RESID 37 (A): C 178.795 178.795 179.919 -1.124 RESID 37 (A): CA 55.331 55.331 55.032 0.299 RESID 37 (A): CB 18.474 18.474 18.093 0.381 RESID 37 (A): H 8.296 8.296 8.257 0.039 RESID 38 (D): N 116.490 116.490 118.755 -2.265 RESID 38 (D): HA 4.409 4.409 4.444 -0.035 RESID 38 (D): C 178.347 178.347 178.465 -0.118 RESID 38 (D): CA 56.729 56.729 57.296 -0.567 RESID 38 (D): CB 41.048 41.048 40.979 0.069 RESID 38 (D): H 8.046 8.046 7.937 0.109 RESID 39 (K): N 118.627 118.627 120.809 -2.182 RESID 39 (K): HA 4.148 4.148 4.064 0.084 RESID 39 (K): C 178.588 178.588 178.881 -0.293 RESID 39 (K): CA 58.226 58.226 59.548 -1.322 RESID 39 (K): CB 32.657 32.657 32.584 0.073 RESID 39 (K): H 7.757 7.757 7.601 0.156 RESID 40 (V): N 116.146 116.146 118.684 -2.538 RESID 40 (V): HA 3.909 3.909 3.700 0.209 RESID 40 (V): C 176.683 176.683 176.722 -0.039 RESID 40 (V): CA 64.408 64.408 65.576 -1.167 RESID 40 (V): CB 32.334 32.334 31.743 0.591 RESID 40 (V): H 7.792 7.792 8.007 -0.215 RESID 41 (A): N 122.561 122.561 120.680 1.881 RESID 41 (A): HA 4.123 4.123 4.224 -0.101 RESID 41 (A): C 179.106 179.106 180.014 -0.908 RESID 41 (A): CA 54.529 54.529 54.409 0.120 RESID 41 (A): CB 18.601 18.601 18.853 -0.252 RESID 41 (A): H 8.094 8.094 7.437 0.657 RESID 42 (G): N 105.072 105.072 106.949 -1.877 RESID 42 (G): C 174.941 174.941 175.968 -1.027 RESID 42 (G): CA 46.027 46.027 46.750 -0.723 RESID 42 (G): H 8.044 8.044 8.321 -0.277 RESID 43 (K): N 119.123 119.123 118.925 0.198 RESID 43 (K): HA 4.341 4.341 4.099 0.242 RESID 43 (K): C 176.631 176.631 177.127 -0.496 RESID 43 (K): CA 56.797 56.797 56.566 0.231 RESID 43 (K): CB 33.396 33.396 32.372 1.024 RESID 43 (K): H 7.834 7.834 8.085 -0.251 RESID 44 (V): N 116.413 116.413 120.199 -3.786 RESID 44 (V): HA 4.146 4.146 3.919 0.227 RESID 44 (V): C 175.018 175.018 175.323 -0.305 RESID 44 (V): CA 62.331 62.331 63.098 -0.767 RESID 44 (V): CB 32.641 32.641 32.230 0.411 RESID 44 (V): H 7.650 7.650 7.539 0.111 RESID 45 (Q): N 122.078 122.078 126.302 -4.224 RESID 45 (Q): HA 4.659 4.659 4.595 0.064 RESID 45 (Q): CA 53.664 53.664 52.787 0.877 RESID 45 (Q): CB 29.329 29.329 28.547 0.782 RESID 45 (Q): H 8.154 8.154 8.359 -0.205 RESID 46 (P): HA 4.433 4.433 4.513 -0.080 RESID 46 (P): C 177.329 177.329 176.806 0.523 RESID 46 (P): CA 63.754 63.754 62.632 1.122 RESID 46 (P): CB 32.231 32.231 32.545 -0.314 RESID 47 (E): N 119.456 119.456 118.794 0.662 RESID 47 (E): HA 4.211 4.211 4.021 0.190 RESID 47 (E): C 176.484 176.484 175.989 0.495 RESID 47 (E): CA 57.468 57.468 57.507 -0.039 RESID 47 (E): CB 30.329 30.329 29.542 0.787 RESID 47 (E): H 8.491 8.491 8.404 0.087 RESID 48 (D): N 119.108 119.108 117.288 1.820 RESID 48 (D): HA 4.585 4.585 4.434 0.151 RESID 48 (D): C 175.863 175.863 175.502 0.361 RESID 48 (D): CA 54.579 54.579 54.797 -0.218 RESID 48 (D): CB 41.131 41.131 41.080 0.051 RESID 48 (D): H 8.137 8.137 7.769 0.368 RESID 49 (N): N 117.714 117.714 117.380 0.334 RESID 49 (N): HA 4.665 4.665 4.616 0.049 RESID 49 (N): C 174.975 174.975 174.154 0.821 RESID 49 (N): CA 53.728 53.728 53.626 0.102 RESID 49 (N): CB 39.131 39.131 39.204 -0.073 RESID 49 (N): H 8.173 8.173 8.696 -0.523 RESID 50 (K): N 120.215 120.215 118.564 1.651 RESID 50 (K): HA 4.308 4.308 4.122 0.186 RESID 50 (K): C 176.950 176.950 176.318 0.632 RESID 50 (K): CA 56.828 56.828 57.130 -0.302 RESID 50 (K): CB 33.031 33.031 32.833 0.198 RESID 50 (K): H 8.098 8.098 7.957 0.141 RESID 51 (G): N 109.286 109.286 109.206 0.080 RESID 51 (G): C 175.251 175.251 174.376 0.875 RESID 51 (G): CA 45.913 45.913 45.089 0.824 RESID 51 (G): H 8.295 8.295 8.375 -0.080 RESID 52 (V): N 119.528 119.528 118.721 0.807 RESID 52 (V): HA 3.864 3.864 4.115 -0.251 RESID 52 (V): C 176.372 176.372 175.838 0.534 RESID 52 (V): CA 64.346 64.346 63.180 1.166 RESID 52 (V): CB 32.230 32.230 32.049 0.181 RESID 52 (V): H 7.940 7.940 7.866 0.074 RESID 53 (F): N 118.265 118.265 119.547 -1.282 RESID 53 (F): HA 4.593 4.593 4.803 -0.210 RESID 53 (F): C 176.441 176.441 177.232 -0.791 RESID 53 (F): CA 58.676 58.676 58.965 -0.289 RESID 53 (F): CB 38.635 38.635 39.826 -1.191 RESID 53 (F): H 8.046 8.046 7.876 0.170 RESID 54 (Q): N 119.441 119.441 120.294 -0.853 RESID 54 (Q): HA 4.171 4.171 4.170 0.001 RESID 54 (Q): C 177.166 177.166 178.664 -1.498 RESID 54 (Q): CA 57.549 57.549 59.563 -2.014 RESID 54 (Q): CB 29.499 29.499 28.190 1.309 RESID 54 (Q): H 7.978 7.978 8.723 -0.745 RESID 55 (G): N 107.822 107.822 107.798 0.024 RESID 55 (G): C 175.294 175.294 176.344 -1.050 RESID 55 (G): CA 46.188 46.188 46.545 -0.357 RESID 55 (G): H 8.120 8.120 8.423 -0.303 RESID 56 (V): N 119.174 119.174 122.887 -3.713 RESID 56 (V): HA 3.972 3.972 3.697 0.275 RESID 56 (V): C 176.527 176.527 176.866 -0.339 RESID 56 (V): CA 64.004 64.004 64.302 -0.298 RESID 56 (V): CB 32.192 32.192 31.053 1.139 RESID 56 (V): H 7.774 7.774 7.757 0.017 RESID 57 (H): N 119.221 119.221 119.734 -0.513 RESID 57 (H): HA 4.542 4.542 4.330 0.212 RESID 57 (H): CA 56.973 56.973 59.457 -2.484 RESID 57 (H): CB 29.608 29.608 29.720 -0.112 RESID 57 (H): H 8.201 8.201 8.142 0.059 RESID 58 (D): HA 4.580 4.580 4.426 0.154 RESID 58 (D): C 177.097 177.097 177.257 -0.160 RESID 58 (D): CA 55.021 55.021 57.154 -2.133 RESID 58 (D): CB 41.236 41.236 40.510 0.726 RESID 59 (S): N 116.347 116.347 114.836 1.511 RESID 59 (S): HA 4.372 4.372 4.347 0.025 RESID 59 (S): C 175.087 175.087 176.005 -0.918 RESID 59 (S): CA 59.207 59.207 59.979 -0.772 RESID 59 (S): CB 63.780 63.780 63.448 0.332 RESID 59 (S): H 8.134 8.134 7.460 0.674 RESID 60 (A): N 125.097 125.097 123.973 1.124 RESID 60 (A): HA 4.253 4.253 3.994 0.259 RESID 60 (A): C 178.192 178.192 177.912 0.280 RESID 60 (A): CA 53.561 53.561 54.354 -0.793 RESID 60 (A): CB 19.078 19.078 18.180 0.898 RESID 60 (A): H 8.203 8.203 7.490 0.713 RESID 61 (E): N 118.432 118.432 116.338 2.094 RESID 61 (E): HA 4.200 4.200 3.996 0.204 RESID 61 (E): C 177.036 177.036 176.867 0.169 RESID 61 (E): CA 57.224 57.224 58.211 -0.987 RESID 61 (E): CB 30.228 30.228 29.731 0.497 RESID 61 (E): H 8.095 8.095 8.262 -0.167 RESID 62 (K): N 120.770 120.770 118.846 1.924 RESID 62 (K): HA 4.297 4.297 4.485 -0.188 RESID 62 (K): C 177.450 177.450 176.523 0.927 RESID 62 (K): CA 56.826 56.826 55.834 0.992 RESID 62 (K): CB 32.943 32.943 32.532 0.411 RESID 62 (K): H 7.969 7.969 7.554 0.415 RESID 63 (G): N 108.912 108.912 115.549 -6.637 RESID 63 (G): C 174.432 174.432 174.120 0.312 RESID 63 (G): CA 45.751 45.751 45.096 0.655 RESID 63 (G): H 8.287 8.287 8.679 -0.392 RESID 64 (K): N 120.529 120.529 122.879 -2.350 RESID 64 (K): HA 4.298 4.298 4.171 0.127 RESID 64 (K): C 176.622 176.622 174.965 1.657 RESID 64 (K): CA 56.731 56.731 56.913 -0.182 RESID 64 (K): CB 33.117 33.117 32.963 0.154 RESID 64 (K): H 8.019 8.019 8.091 -0.072 RESID 65 (D): N 120.673 120.673 119.819 0.854 RESID 65 (D): HA 4.580 4.580 4.325 0.255 RESID 65 (D): C 176.226 176.226 174.491 1.735 RESID 65 (D): CA 54.783 54.783 54.893 -0.110 RESID 65 (D): CB 41.172 41.172 40.447 0.725 RESID 65 (D): H 8.296 8.296 8.274 0.022 RESID 66 (N): N 118.902 118.902 118.932 -0.030 RESID 66 (N): HA 4.690 4.690 4.400 0.290 RESID 66 (N): C 175.217 175.217 173.407 1.810 RESID 66 (N): CA 53.475 53.475 53.765 -0.290 RESID 66 (N): CB 39.117 39.117 38.606 0.511 RESID 66 (N): H 8.212 8.212 8.564 -0.352 RESID 67 (A): N 124.149 124.149 123.588 0.561 RESID 67 (A): HA 4.300 4.300 4.565 -0.265 RESID 67 (A): C 177.890 177.890 176.293 1.597 RESID 67 (A): CA 53.053 53.053 51.977 1.076 RESID 67 (A): CB 19.427 19.427 20.238 -0.811 RESID 67 (A): H 8.212 8.212 8.289 -0.077 RESID 68 (E): N 119.216 119.216 117.334 1.882 RESID 68 (E): HA 4.271 4.271 4.360 -0.089 RESID 68 (E): C 177.243 177.243 174.693 2.550 RESID 68 (E): CA 56.797 56.797 56.054 0.743 RESID 68 (E): CB 30.159 30.159 31.646 -1.487 RESID 68 (E): H 8.286 8.286 8.024 0.262 RESID 69 (G): N 109.637 109.637 107.466 2.171 RESID 69 (G): C 174.371 174.371 172.451 1.920 RESID 69 (G): CA 45.634 45.634 45.786 -0.152 RESID 69 (G): H 8.293 8.293 8.261 0.032 RESID 70 (Q): N 119.629 119.629 119.312 0.317 RESID 70 (Q): HA 4.393 4.393 4.304 0.089 RESID 70 (Q): C 176.502 176.502 175.600 0.902 RESID 70 (Q): CA 56.046 56.046 56.144 -0.098 RESID 70 (Q): CB 29.627 29.627 30.852 -1.225 RESID 70 (Q): H 8.201 8.201 8.266 -0.065 RESID 71 (G): N 109.977 109.977 113.822 -3.845 RESID 71 (G): C 173.992 173.992 174.025 -0.033 RESID 71 (G): CA 45.634 45.634 45.453 0.181 RESID 71 (G): H 8.424 8.424 8.600 -0.176 RESID 72 (E): N 120.532 120.532 122.834 -2.302 RESID 72 (E): HA 4.411 4.411 4.267 0.144 RESID 72 (E): C 176.639 176.639 175.338 1.301 RESID 72 (E): CA 56.618 56.618 57.053 -0.435 RESID 72 (E): CB 30.731 30.731 29.007 1.724 RESID 72 (E): H 8.244 8.244 8.503 -0.259 RESID 73 (S): N 117.827 117.827 117.935 -0.108 RESID 73 (S): HA 4.589 4.589 4.524 0.065 RESID 73 (S): C 175.475 175.475 174.338 1.137 RESID 73 (S): CA 58.064 58.064 58.539 -0.475 RESID 73 (S): CB 64.761 64.761 63.787 0.974 RESID 73 (S): H 8.689 8.689 8.123 0.566 RESID 74 (L): N 124.414 124.414 127.171 -2.757 RESID 74 (L): HA 4.201 4.201 4.001 0.200 RESID 74 (L): C 178.735 178.735 177.917 0.818 RESID 74 (L): CA 57.895 57.895 57.366 0.529 RESID 74 (L): CB 41.934 41.934 42.023 -0.089 RESID 74 (L): H 8.514 8.514 8.523 -0.009 RESID 75 (A): N 120.291 120.291 120.282 0.009 RESID 75 (A): HA 3.990 3.990 4.018 -0.028 RESID 75 (A): C 179.046 179.046 180.053 -1.007 RESID 75 (A): CA 55.267 55.267 54.837 0.430 RESID 75 (A): CB 18.594 18.594 17.895 0.699 RESID 75 (A): H 8.160 8.160 8.226 -0.066 RESID 76 (D): N 117.288 117.288 117.294 -0.006 RESID 76 (D): HA 4.406 4.406 4.503 -0.097 RESID 76 (D): C 178.476 178.476 178.642 -0.166 RESID 76 (D): CA 57.133 57.133 56.832 0.301 RESID 76 (D): CB 40.652 40.652 41.082 -0.430 RESID 76 (D): H 7.773 7.773 8.166 -0.393 RESID 77 (Q): N 119.454 119.454 118.888 0.566 RESID 77 (Q): HA 4.162 4.162 4.182 -0.020 RESID 77 (Q): C 178.037 178.037 178.190 -0.153 RESID 77 (Q): CA 58.381 58.381 58.280 0.101 RESID 77 (Q): CB 29.480 29.480 29.066 0.414 RESID 77 (Q): H 7.994 7.994 7.787 0.207 RESID 78 (A): N 121.577 121.577 122.885 -1.308 RESID 78 (A): HA 4.149 4.149 4.191 -0.042 RESID 78 (A): C 178.977 178.977 179.721 -0.744 RESID 78 (A): CA 55.131 55.131 55.193 -0.062 RESID 78 (A): CB 18.655 18.655 18.404 0.251 RESID 78 (A): H 8.498 8.498 8.460 0.038 RESID 79 (R): N 117.138 117.138 117.637 -0.499 RESID 79 (R): HA 4.012 4.012 4.066 -0.054 RESID 79 (R): C 175.449 175.449 178.761 -3.312 RESID 79 (R): CA 59.503 59.503 58.817 0.686 RESID 79 (R): CB 30.146 30.146 29.565 0.581 RESID 79 (R): H 8.101 8.101 7.942 0.159 RESID 80 (D): N 120.784 120.784 119.820 0.964 RESID 80 (D): HA 4.513 4.513 4.499 0.014 RESID 80 (D): C 178.882 178.882 178.400 0.482 RESID 80 (D): CA 56.876 56.876 57.516 -0.640 RESID 80 (D): CB 40.328 40.328 41.065 -0.737 RESID 80 (D): H 8.000 8.000 7.720 0.280 RESID 81 (Y): N 120.298 120.298 120.921 -0.623 RESID 81 (Y): HA 4.431 4.431 4.305 0.126 RESID 81 (Y): C 177.855 177.855 177.543 0.312 RESID 81 (Y): CA 60.834 60.834 60.378 0.456 RESID 81 (Y): CB 38.478 38.478 38.669 -0.191 RESID 81 (Y): H 8.127 8.127 7.554 0.573 RESID 82 (M): N 118.452 118.452 117.723 0.729 RESID 82 (M): HA 4.239 4.239 3.910 0.329 RESID 82 (M): C 178.175 178.175 178.784 -0.609 RESID 82 (M): CA 58.757 58.757 58.381 0.376 RESID 82 (M): CB 32.631 32.631 31.937 0.694 RESID 82 (M): H 8.382 8.382 8.838 -0.456 RESID 83 (G): N 106.740 106.740 105.448 1.292 RESID 83 (G): C 176.717 176.717 175.233 1.484 RESID 83 (G): CA 47.331 47.331 47.184 0.147 RESID 83 (G): H 8.308 8.308 7.971 0.337 RESID 84 (A): N 125.357 125.357 124.036 1.321 RESID 84 (A): HA 4.287 4.287 4.190 0.097 RESID 84 (A): C 180.149 180.149 179.258 0.891 RESID 84 (A): CA 54.648 54.648 54.595 0.053 RESID 84 (A): CB 18.541 18.541 18.278 0.263 RESID 84 (A): H 7.905 7.905 7.442 0.463 RESID 85 (A): N 121.332 121.332 120.703 0.629 RESID 85 (A): HA 4.025 4.025 3.955 0.070 RESID 85 (A): C 178.847 178.847 179.686 -0.839 RESID 85 (A): CA 55.283 55.283 54.918 0.365 RESID 85 (A): CB 18.487 18.487 18.010 0.477 RESID 85 (A): H 8.341 8.341 7.616 0.725 RESID 86 (K): N 116.980 116.980 119.221 -2.241 RESID 86 (K): HA 3.872 3.872 3.881 -0.009 RESID 86 (K): C 178.485 178.485 178.750 -0.265 RESID 86 (K): CA 60.193 60.193 59.891 0.302 RESID 86 (K): CB 32.331 32.331 32.093 0.238 RESID 86 (K): H 8.360 8.360 7.652 0.708 RESID 87 (S): N 113.632 113.632 115.085 -1.453 RESID 87 (S): HA 4.299 4.299 4.167 0.132 RESID 87 (S): C 176.467 176.467 176.816 -0.349 RESID 87 (S): CA 61.614 61.614 61.320 0.294 RESID 87 (S): CB 63.064 63.064 62.972 0.092 RESID 87 (S): H 7.863 7.863 7.703 0.160 RESID 88 (K): N 120.925 120.925 121.160 -0.235 RESID 88 (K): HA 4.345 4.345 4.053 0.292 RESID 88 (K): C 178.502 178.502 179.001 -0.499 RESID 88 (K): CA 57.696 57.696 58.539 -0.843 RESID 88 (K): CB 32.011 32.011 32.164 -0.153 RESID 88 (K): H 7.843 7.843 7.745 0.098 RESID 89 (L): N 119.955 119.955 121.667 -1.712 RESID 89 (L): HA 4.105 4.105 3.917 0.188 RESID 89 (L): C 178.209 178.209 178.426 -0.217 RESID 89 (L): CA 58.197 58.197 57.903 0.294 RESID 89 (L): CB 41.631 41.631 41.556 0.075 RESID 89 (L): H 8.174 8.174 8.420 -0.246 RESID 90 (N): N 117.013 117.013 116.316 0.697 RESID 90 (N): HA 4.393 4.393 4.361 0.032 RESID 90 (N): C 174.164 174.164 177.537 -3.373 RESID 90 (N): CA 57.166 57.166 56.808 0.358 RESID 90 (N): CB 38.952 38.952 38.178 0.774 RESID 90 (N): H 8.223 8.223 8.185 0.038 RESID 91 (D): N 119.959 119.959 119.411 0.548 RESID 91 (D): HA 4.457 4.457 4.487 -0.030 RESID 91 (D): C 178.804 178.804 177.632 1.172 RESID 91 (D): CA 57.438 57.438 56.962 0.475 RESID 91 (D): CB 40.179 40.179 40.679 -0.500 RESID 91 (D): H 8.043 8.043 7.475 0.568 RESID 92 (A): N 123.900 123.900 122.711 1.189 RESID 92 (A): HA 4.203 4.203 4.263 -0.060 RESID 92 (A): C 178.951 178.951 179.609 -0.658 RESID 92 (A): CA 55.537 55.537 54.901 0.636 RESID 92 (A): CB 18.504 18.504 18.803 -0.299 RESID 92 (A): H 8.256 8.256 7.583 0.673 RESID 93 (V): N 118.228 118.228 119.624 -1.396 RESID 93 (V): HA 3.594 3.594 3.442 0.152 RESID 93 (V): C 178.761 178.761 177.977 0.784 RESID 93 (V): CA 67.157 67.157 67.392 -0.235 RESID 93 (V): CB 31.795 31.795 31.266 0.529 RESID 93 (V): H 8.449 8.449 8.693 -0.244 RESID 94 (E): N 120.485 120.485 119.327 1.158 RESID 94 (E): HA 4.045 4.045 3.941 0.104 RESID 94 (E): C 179.347 179.347 179.270 0.077 RESID 94 (E): CA 59.631 59.631 60.041 -0.410 RESID 94 (E): CB 29.531 29.531 29.497 0.034 RESID 94 (E): H 8.175 8.175 7.841 0.334 RESID 95 (Y): N 120.806 120.806 119.707 1.099 RESID 95 (Y): HA 4.228 4.228 4.285 -0.057 RESID 95 (Y): C 178.407 178.407 177.609 0.798 RESID 95 (Y): CA 61.561 61.561 61.201 0.360 RESID 95 (Y): CB 38.631 38.631 38.616 0.015 RESID 95 (Y): H 8.197 8.197 7.372 0.825 RESID 96 (V): N 118.584 118.584 120.132 -1.548 RESID 96 (V): HA 3.483 3.483 3.599 -0.116 RESID 96 (V): C 177.752 177.752 177.998 -0.246 RESID 96 (V): CA 66.680 66.680 66.395 0.285 RESID 96 (V): CB 32.022 32.022 30.735 1.287 RESID 96 (V): H 8.525 8.525 8.660 -0.135 RESID 97 (S): N 114.566 114.566 114.940 -0.374 RESID 97 (S): HA 4.080 4.080 4.151 -0.071 RESID 97 (S): C 176.803 176.803 177.048 -0.245 RESID 97 (S): CA 61.800 61.800 62.273 -0.473 RESID 97 (S): CB 63.258 63.258 62.820 0.438 RESID 97 (S): H 8.642 8.642 8.878 -0.236 RESID 98 (G): N 107.586 107.586 107.164 0.422 RESID 98 (G): C 175.553 175.553 175.038 0.515 RESID 98 (G): CA 46.556 46.556 45.811 0.745 RESID 98 (G): H 7.926 7.926 7.656 0.270 RESID 99 (R): N 119.948 119.948 120.167 -0.219 RESID 99 (R): HA 4.203 4.203 4.300 -0.097 RESID 99 (R): C 177.830 177.830 178.235 -0.405 RESID 99 (R): CA 57.129 57.129 57.611 -0.482 RESID 99 (R): CB 30.212 30.212 31.192 -0.980 RESID 99 (R): H 7.611 7.611 7.461 0.150 RESID 100 (V): N 116.709 116.709 117.472 -0.763 RESID 100 (V): HA 3.940 3.940 3.782 0.158 RESID 100 (V): C 176.381 176.381 176.860 -0.479 RESID 100 (V): CA 63.931 63.931 65.441 -1.510 RESID 100 (V): CB 32.331 32.331 31.915 0.416 RESID 100 (V): H 7.906 7.906 8.124 -0.218 RESID 101 (H): N 117.584 117.584 119.000 -1.416 RESID 101 (H): HA 4.775 4.775 4.455 0.320 RESID 101 (H): C 175.484 175.484 175.983 -0.499 RESID 101 (H): CA 55.862 55.862 57.608 -1.746 RESID 101 (H): CB 29.517 29.517 30.513 -0.996 RESID 101 (H): H 8.061 8.061 7.503 0.558 RESID 102 (G): N 109.164 109.164 107.765 1.399 RESID 102 (G): C 174.121 174.121 174.341 -0.220 RESID 102 (G): CA 45.719 45.719 46.457 -0.738 RESID 102 (G): H 7.990 7.990 8.051 -0.061 RESID 103 (E): N 120.493 120.493 121.829 -1.336 RESID 103 (E): HA 4.315 4.315 4.470 -0.155 RESID 103 (E): C 176.467 176.467 175.113 1.354 RESID 103 (E): CA 56.451 56.451 55.796 0.655 RESID 103 (E): CB 30.731 30.731 31.652 -0.921 RESID 103 (E): H 8.320 8.320 7.934 0.385 RESID 104 (E): N 122.018 122.018 121.426 0.592 RESID 104 (E): HA 4.263 4.263 4.539 -0.276 RESID 104 (E): C 175.820 175.820 174.871 0.949 RESID 104 (E): CA 56.480 56.480 56.758 -0.279 RESID 104 (E): CB 30.654 30.654 30.126 0.528 RESID 104 (E): H 8.358 8.358 8.492 -0.134 RESID 105 (D): N 122.625 122.625 121.026 1.599 RESID 105 (D): HA 4.898 4.898 4.840 0.058 RESID 105 (D): CA 51.728 51.728 53.350 -1.622 RESID 105 (D): CB 41.614 41.614 41.682 -0.069 RESID 105 (D): H 8.350 8.350 8.381 -0.031 RESID 106 (P): HA 4.466 4.466 4.551 -0.085 RESID 106 (P): C 177.605 177.605 176.165 1.440 RESID 106 (P): CA 63.921 63.921 62.662 1.259 RESID 106 (P): CB 32.296 32.296 32.477 -0.181 RESID 107 (T): N 111.954 111.954 115.226 -3.272 RESID 107 (T): HA 4.281 4.281 4.437 -0.156 RESID 107 (T): C 174.889 174.889 173.360 1.529 RESID 107 (T): CA 62.896 62.896 62.066 0.830 RESID 107 (T): CB 69.593 69.593 70.285 -0.692 RESID 107 (T): H 8.355 8.355 8.143 0.212 RESID 108 (K): N 123.177 123.177 122.829 0.348 RESID 108 (K): HA 4.355 4.355 4.506 -0.151 RESID 108 (K): C 175.406 175.406 175.614 -0.208 RESID 108 (K): CA 56.252 56.252 55.721 0.531 RESID 108 (K): CB 32.964 32.964 35.442 -2.478 RESID 108 (K): H 7.739 7.739 8.716 -0.977 N HA C CA CB H RESID 3 (D): ----- -0.114 0.778 1.043 -0.614 ----- RESID 4 (A): 2.042 0.053 1.004 -0.107 1.399 -0.555 RESID 5 (G): -1.340 ----- 0.542 0.685 ----- -0.190 RESID 6 (R): -1.805 -0.334 1.363 0.714 -0.765 -0.417 RESID 7 (K): -1.152 -0.409 -0.463 1.711 -1.377 -0.115 RESID 8 (G): 0.307 ----- -1.348 -1.165 ----- -0.532 RESID 9 (F): -1.189 0.043 -0.183 1.524 0.475 -0.350 RESID 10 (G): -0.317 ----- 0.076 -0.468 ----- 0.300 RESID 11 (E): -0.183 0.191 -3.938 -0.320 0.842 0.178 RESID 12 (K): -0.263 0.131 -0.280 -0.321 0.265 0.590 RESID 13 (A): -1.205 0.109 -1.403 -0.429 0.594 -0.077 RESID 14 (S): -1.477 -0.009 -0.810 -0.422 0.179 -0.113 RESID 15 (E): -0.561 0.027 -0.087 -0.303 0.259 0.318 RESID 16 (A): -1.472 0.160 -1.292 -0.904 0.270 -0.310 RESID 17 (L): 0.401 0.217 -1.374 -2.059 0.969 0.091 RESID 18 (K): 0.804 0.178 ----- -0.849 -0.065 0.222 RESID 19 (P): ----- 0.045 0.999 0.642 -0.130 ----- RESID 20 (D): 2.763 -0.080 1.434 0.866 -0.461 0.178 RESID 21 (S): 0.637 0.011 0.134 0.638 0.090 -0.155 RESID 22 (Q): 0.420 0.082 -0.176 0.026 -0.241 0.026 RESID 23 (K): -0.672 0.256 0.010 -1.265 2.092 -0.520 RESID 24 (S): -0.851 -0.313 0.270 1.405 -0.710 0.242 RESID 25 (Y): -0.102 0.262 0.330 -0.670 -0.432 -0.857 RESID 26 (A): 0.109 0.115 -0.961 0.297 0.412 -0.202 RESID 27 (E): -0.779 -0.120 0.050 0.269 0.171 0.012 RESID 28 (Q): -0.589 0.232 0.407 0.130 0.947 0.262 RESID 29 (G): 1.024 ----- -1.196 0.850 ----- 0.262 RESID 30 (K): -0.927 0.062 -0.295 0.158 0.160 0.934 RESID 31 (E): 1.375 -0.092 -1.472 0.627 0.234 -0.090 RESID 32 (Y): -1.719 0.099 0.086 -0.122 0.376 0.277 RESID 33 (I): -1.295 0.143 -0.524 -1.126 0.411 -0.067 RESID 34 (T): -0.290 0.096 -0.144 -0.202 0.831 0.082 RESID 35 (D): 0.052 0.150 -0.494 -0.353 1.134 -0.102 RESID 36 (K): -2.543 0.124 -0.619 -1.891 -0.337 0.129 RESID 37 (A): -0.301 -0.074 -1.124 0.299 0.381 0.039 RESID 38 (D): -2.265 -0.035 -0.118 -0.567 0.069 0.109 RESID 39 (K): -2.182 0.084 -0.293 -1.322 0.073 0.156 RESID 40 (V): -2.538 0.209 -0.039 -1.167 0.591 -0.215 RESID 41 (A): 1.881 -0.101 -0.908 0.120 -0.252 0.657 RESID 42 (G): -1.877 ----- -1.027 -0.723 ----- -0.277 RESID 43 (K): 0.198 0.242 -0.496 0.231 1.024 -0.251 RESID 44 (V): -3.786 0.227 -0.305 -0.767 0.411 0.111 RESID 45 (Q): -4.224 0.064 ----- 0.877 0.782 -0.205 RESID 46 (P): ----- -0.080 0.523 1.122 -0.314 ----- RESID 47 (E): 0.662 0.190 0.495 -0.039 0.787 0.087 RESID 48 (D): 1.820 0.151 0.361 -0.218 0.051 0.368 RESID 49 (N): 0.334 0.049 0.821 0.102 -0.073 -0.523 RESID 50 (K): 1.651 0.186 0.632 -0.302 0.198 0.141 RESID 51 (G): 0.080 ----- 0.875 0.824 ----- -0.080 RESID 52 (V): 0.807 -0.251 0.534 1.166 0.181 0.074 RESID 53 (F): -1.282 -0.210 -0.791 -0.289 -1.191 0.170 RESID 54 (Q): -0.853 0.001 -1.498 -2.014 1.309 -0.745 RESID 55 (G): 0.024 ----- -1.050 -0.357 ----- -0.303 RESID 56 (V): -3.713 0.275 -0.339 -0.298 1.139 0.017 RESID 57 (H): -0.513 0.212 ----- -2.484 -0.112 0.059 RESID 58 (D): ----- 0.154 -0.160 -2.133 0.726 ----- RESID 59 (S): 1.511 0.025 -0.918 -0.772 0.332 0.674 RESID 60 (A): 1.124 0.259 0.280 -0.793 0.898 0.713 RESID 61 (E): 2.094 0.204 0.169 -0.987 0.497 -0.167 RESID 62 (K): 1.924 -0.188 0.927 0.992 0.411 0.415 RESID 63 (G): -6.637 ----- 0.312 0.655 ----- -0.392 RESID 64 (K): -2.350 0.127 1.657 -0.182 0.154 -0.072 RESID 65 (D): 0.854 0.255 1.735 -0.110 0.725 0.022 RESID 66 (N): -0.030 0.290 1.810 -0.290 0.511 -0.352 RESID 67 (A): 0.561 -0.265 1.597 1.076 -0.811 -0.077 RESID 68 (E): 1.882 -0.089 2.550 0.743 -1.487 0.262 RESID 69 (G): 2.171 ----- 1.920 -0.152 ----- 0.032 RESID 70 (Q): 0.317 0.089 0.902 -0.098 -1.225 -0.065 RESID 71 (G): -3.845 ----- -0.033 0.181 ----- -0.176 RESID 72 (E): -2.302 0.144 1.301 -0.435 1.724 -0.259 RESID 73 (S): -0.108 0.065 1.137 -0.475 0.974 0.566 RESID 74 (L): -2.757 0.200 0.818 0.529 -0.089 -0.009 RESID 75 (A): 0.009 -0.028 -1.007 0.430 0.699 -0.066 RESID 76 (D): -0.006 -0.097 -0.166 0.301 -0.430 -0.393 RESID 77 (Q): 0.566 -0.020 -0.153 0.101 0.414 0.207 RESID 78 (A): -1.308 -0.042 -0.744 -0.062 0.251 0.038 RESID 79 (R): -0.499 -0.054 -3.312 0.686 0.581 0.159 RESID 80 (D): 0.964 0.014 0.482 -0.640 -0.737 0.280 RESID 81 (Y): -0.623 0.126 0.312 0.456 -0.191 0.573 RESID 82 (M): 0.729 0.329 -0.609 0.376 0.694 -0.456 RESID 83 (G): 1.292 ----- 1.484 0.147 ----- 0.337 RESID 84 (A): 1.321 0.097 0.891 0.053 0.263 0.463 RESID 85 (A): 0.629 0.070 -0.839 0.365 0.477 0.725 RESID 86 (K): -2.241 -0.009 -0.265 0.302 0.238 0.708 RESID 87 (S): -1.453 0.132 -0.349 0.294 0.092 0.160 RESID 88 (K): -0.235 0.292 -0.499 -0.843 -0.153 0.098 RESID 89 (L): -1.712 0.188 -0.217 0.294 0.075 -0.246 RESID 90 (N): 0.697 0.032 -3.373 0.358 0.774 0.038 RESID 91 (D): 0.548 -0.030 1.172 0.475 -0.500 0.568 RESID 92 (A): 1.189 -0.060 -0.658 0.636 -0.299 0.673 RESID 93 (V): -1.396 0.152 0.784 -0.235 0.529 -0.244 RESID 94 (E): 1.158 0.104 0.077 -0.410 0.034 0.334 RESID 95 (Y): 1.099 -0.057 0.798 0.360 0.015 0.825 RESID 96 (V): -1.548 -0.116 -0.246 0.285 1.287 -0.135 RESID 97 (S): -0.374 -0.071 -0.245 -0.473 0.438 -0.236 RESID 98 (G): 0.422 ----- 0.515 0.745 ----- 0.270 RESID 99 (R): -0.219 -0.097 -0.405 -0.482 -0.980 0.150 RESID 100 (V): -0.763 0.158 -0.479 -1.510 0.416 -0.218 RESID 101 (H): -1.416 0.320 -0.499 -1.746 -0.996 0.558 RESID 102 (G): 1.399 ----- -0.220 -0.738 ----- -0.061 RESID 103 (E): -1.336 -0.155 1.354 0.655 -0.921 0.385 RESID 104 (E): 0.592 -0.276 0.949 -0.279 0.528 -0.134 RESID 105 (D): 1.599 0.058 ----- -1.622 -0.069 -0.031 RESID 106 (P): ----- -0.085 1.440 1.259 -0.181 ----- RESID 107 (T): -3.272 -0.156 1.529 0.830 -0.692 0.212 RESID 108 (K): 0.348 -0.151 -0.208 0.531 -2.478 -0.977 DATA CS_STAT_INFO N RMS: 1.634 ppm Count: 101 Average Difference: 0.359 +/- 1.602 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 120 Average Difference: -0.091 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 102 Average Difference: 0.000 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 0.831 ppm Count: 107 Average Difference: 0.079 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 0.736 ppm Count: 94 Average Difference: -0.162 +/- 0.722 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 101 Average Difference: -0.045 +/- 0.363 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 5.158 -0.612 RESID 2 (S): CA 58.499 58.499 57.416 1.083 RESID 2 (S): CB 64.011 64.011 65.740 -1.729 RESID 3 (D): HA 4.602 4.602 4.863 -0.261 RESID 3 (D): C 176.010 176.010 174.079 1.931 RESID 3 (D): CA 54.736 54.736 54.855 -0.119 RESID 3 (D): CB 41.269 41.269 41.701 -0.432 RESID 4 (A): N 123.253 123.253 121.365 1.888 RESID 4 (A): HA 4.326 4.326 4.502 -0.175 RESID 4 (A): C 178.097 178.097 176.626 1.471 RESID 4 (A): CA 52.847 52.847 52.680 0.167 RESID 4 (A): CB 19.323 19.323 20.326 -1.003 RESID 4 (A): H 8.095 8.095 7.818 0.277 RESID 5 (G): N 107.651 107.651 109.337 -1.686 RESID 5 (G): C 174.828 174.828 174.073 0.755 RESID 5 (G): CA 45.448 45.448 44.708 0.740 RESID 5 (G): H 8.167 8.167 8.540 -0.373 RESID 6 (R): N 120.230 120.230 119.833 0.397 RESID 6 (R): HA 4.349 4.349 4.159 0.190 RESID 6 (R): C 176.562 176.562 174.952 1.610 RESID 6 (R): CA 56.399 56.399 56.844 -0.445 RESID 6 (R): CB 30.831 30.831 30.152 0.679 RESID 6 (R): H 8.060 8.060 8.525 -0.465 RESID 7 (K): N 121.076 121.076 117.444 3.632 RESID 7 (K): HA 4.257 4.257 4.416 -0.159 RESID 7 (K): C 177.010 177.010 176.829 0.181 RESID 7 (K): CA 56.920 56.920 55.699 1.222 RESID 7 (K): CB 32.831 32.831 32.945 -0.114 RESID 7 (K): H 8.181 8.181 8.138 0.043 RESID 8 (G): N 108.196 108.196 108.305 -0.109 RESID 8 (G): C 174.828 174.828 175.721 -0.893 RESID 8 (G): CA 45.829 45.829 46.674 -0.845 RESID 8 (G): H 8.141 8.141 8.628 -0.487 RESID 9 (F): N 120.374 120.374 122.178 -1.804 RESID 9 (F): HA 4.392 4.392 4.404 -0.012 RESID 9 (F): C 176.898 176.898 177.255 -0.357 RESID 9 (F): CA 59.980 59.980 57.885 2.095 RESID 9 (F): CB 39.553 39.553 39.017 0.537 RESID 9 (F): H 8.072 8.072 8.196 -0.124 RESID 10 (G): N 107.944 107.944 108.084 -0.140 RESID 10 (G): C 175.441 175.441 175.730 -0.289 RESID 10 (G): CA 46.822 46.822 47.344 -0.522 RESID 10 (G): H 8.431 8.431 8.539 -0.108 RESID 11 (E): N 121.098 121.098 121.877 -0.779 RESID 11 (E): HA 4.100 4.100 3.986 0.114 RESID 11 (E): C 175.234 175.234 179.215 -3.981 RESID 11 (E): CA 58.971 58.971 59.800 -0.829 RESID 11 (E): CB 29.898 29.898 29.601 0.297 RESID 11 (E): H 8.003 8.003 8.050 -0.047 RESID 12 (K): N 119.103 119.103 118.544 0.559 RESID 12 (K): HA 4.144 4.144 4.050 0.094 RESID 12 (K): C 178.520 178.520 179.016 -0.496 RESID 12 (K): CA 58.337 58.337 59.155 -0.818 RESID 12 (K): CB 32.394 32.394 32.315 0.079 RESID 12 (K): H 7.930 7.930 7.416 0.514 RESID 13 (A): N 121.534 121.534 122.602 -1.068 RESID 13 (A): HA 4.011 4.011 4.092 -0.081 RESID 13 (A): C 178.364 178.364 179.945 -1.581 RESID 13 (A): CA 54.728 54.728 55.352 -0.624 RESID 13 (A): CB 18.460 18.460 18.016 0.444 RESID 13 (A): H 8.216 8.216 8.684 -0.468 RESID 14 (S): N 111.263 111.263 112.482 -1.219 RESID 14 (S): HA 4.114 4.114 4.204 -0.090 RESID 14 (S): C 176.148 176.148 176.892 -0.744 RESID 14 (S): CA 61.159 61.159 61.214 -0.055 RESID 14 (S): CB 63.250 63.250 62.857 0.393 RESID 14 (S): H 8.000 8.000 8.220 -0.220 RESID 15 (E): N 119.902 119.902 120.509 -0.607 RESID 15 (E): HA 4.166 4.166 4.169 -0.003 RESID 15 (E): C 177.493 177.493 177.804 -0.311 RESID 15 (E): CA 58.013 58.013 58.656 -0.643 RESID 15 (E): CB 29.941 29.941 29.700 0.241 RESID 15 (E): H 7.724 7.724 7.485 0.239 RESID 16 (A): N 120.687 120.687 122.094 -1.407 RESID 16 (A): HA 4.261 4.261 4.075 0.186 RESID 16 (A): C 177.933 177.933 179.280 -1.347 RESID 16 (A): CA 53.775 53.775 55.066 -1.292 RESID 16 (A): CB 19.544 19.544 19.061 0.483 RESID 16 (A): H 7.726 7.726 8.207 -0.481 RESID 17 (L): N 116.559 116.559 115.720 0.839 RESID 17 (L): HA 4.359 4.359 4.250 0.109 RESID 17 (L): C 176.277 176.277 177.864 -1.587 RESID 17 (L): CA 54.934 54.934 56.485 -1.551 RESID 17 (L): CB 42.564 42.564 41.864 0.701 RESID 17 (L): H 7.634 7.634 7.622 0.012 RESID 18 (K): N 120.269 120.269 121.361 -1.092 RESID 18 (K): HA 4.567 4.567 4.242 0.325 RESID 18 (K): CA 54.489 54.489 55.818 -1.329 RESID 18 (K): CB 32.520 32.520 32.221 0.299 RESID 18 (K): H 7.761 7.761 7.599 0.162 RESID 19 (P): HA 4.443 4.443 4.464 -0.021 RESID 19 (P): C 176.984 176.984 176.436 0.548 RESID 19 (P): CA 63.833 63.833 62.499 1.334 RESID 19 (P): CB 32.247 32.247 32.198 0.049 RESID 20 (D): N 119.103 119.103 118.743 0.360 RESID 20 (D): HA 4.602 4.602 4.523 0.079 RESID 20 (D): C 176.639 176.639 175.992 0.647 RESID 20 (D): CA 54.497 54.497 54.428 0.069 RESID 20 (D): CB 41.231 41.231 40.920 0.311 RESID 20 (D): H 8.383 8.383 8.349 0.034 RESID 21 (S): N 115.970 115.970 115.903 0.067 RESID 21 (S): HA 4.376 4.376 4.258 0.117 RESID 21 (S): C 174.889 174.889 174.151 0.738 RESID 21 (S): CA 59.093 59.093 59.617 -0.524 RESID 21 (S): CB 63.860 63.860 62.999 0.861 RESID 21 (S): H 8.054 8.054 8.366 -0.312 RESID 22 (Q): N 120.766 120.766 124.648 -3.882 RESID 22 (Q): HA 4.278 4.278 4.496 -0.218 RESID 22 (Q): C 175.984 175.984 175.338 0.646 RESID 22 (Q): CA 56.739 56.739 54.532 2.207 RESID 22 (Q): CB 29.191 29.191 30.043 -0.852 RESID 22 (Q): H 8.452 8.452 8.314 0.138 RESID 23 (K): N 120.410 120.410 122.320 -1.910 RESID 23 (K): HA 4.337 4.337 4.274 0.063 RESID 23 (K): C 176.191 176.191 178.232 -2.041 RESID 23 (K): CA 56.208 56.208 56.827 -0.619 RESID 23 (K): CB 33.736 33.736 32.739 0.997 RESID 23 (K): H 7.935 7.935 8.338 -0.403 RESID 24 (S): N 117.302 117.302 122.842 -5.540 RESID 24 (S): HA 4.492 4.492 4.403 0.089 RESID 24 (S): C 175.717 175.717 176.406 -0.689 RESID 24 (S): CA 58.145 58.145 59.942 -1.797 RESID 24 (S): CB 63.815 63.815 63.417 0.398 RESID 24 (S): H 8.365 8.365 8.988 -0.623 RESID 25 (Y): N 121.904 121.904 121.868 0.036 RESID 25 (Y): HA 4.382 4.382 4.353 0.029 RESID 25 (Y): C 177.752 177.752 177.250 0.502 RESID 25 (Y): CA 60.945 60.945 60.917 0.028 RESID 25 (Y): CB 37.821 37.821 37.946 -0.125 RESID 25 (Y): H 8.205 8.205 8.424 -0.219 RESID 26 (A): N 121.123 121.123 120.970 0.153 RESID 26 (A): HA 4.057 4.057 3.937 0.120 RESID 26 (A): C 179.037 179.037 179.859 -0.822 RESID 26 (A): CA 55.537 55.537 55.392 0.145 RESID 26 (A): CB 18.474 18.474 18.050 0.424 RESID 26 (A): H 8.233 8.233 7.828 0.405 RESID 27 (E): N 117.313 117.313 118.258 -0.945 RESID 27 (E): HA 4.017 4.017 4.083 -0.066 RESID 27 (E): C 179.166 179.166 178.966 0.200 RESID 27 (E): CA 59.478 59.478 59.173 0.305 RESID 27 (E): CB 29.866 29.866 29.700 0.166 RESID 27 (E): H 7.922 7.922 7.912 0.011 RESID 28 (Q): N 118.602 118.602 118.894 -0.292 RESID 28 (Q): HA 4.188 4.188 3.918 0.270 RESID 28 (Q): C 179.132 179.132 178.812 0.320 RESID 28 (Q): CA 58.845 58.845 58.663 0.182 RESID 28 (Q): CB 29.382 29.382 28.375 1.007 RESID 28 (Q): H 8.179 8.179 7.690 0.489 RESID 29 (G): N 107.984 107.984 106.937 1.047 RESID 29 (G): C 174.518 174.518 175.695 -1.177 RESID 29 (G): CA 47.586 47.586 46.697 0.889 RESID 29 (G): H 8.804 8.804 8.538 0.266 RESID 30 (K): N 121.339 121.339 122.137 -0.798 RESID 30 (K): HA 3.961 3.961 3.889 0.072 RESID 30 (K): C 178.925 178.925 179.200 -0.275 RESID 30 (K): CA 60.400 60.400 60.186 0.214 RESID 30 (K): CB 32.427 32.427 32.248 0.179 RESID 30 (K): H 8.406 8.406 7.466 0.940 RESID 31 (E): N 119.880 119.880 118.210 1.670 RESID 31 (E): HA 4.040 4.040 4.069 -0.029 RESID 31 (E): C 177.761 177.761 178.954 -1.193 RESID 31 (E): CA 59.531 59.531 59.407 0.124 RESID 31 (E): CB 29.531 29.531 29.569 -0.038 RESID 31 (E): H 8.090 8.090 8.287 -0.197 RESID 32 (Y): N 119.786 119.786 121.018 -1.232 RESID 32 (Y): HA 4.271 4.271 4.157 0.114 RESID 32 (Y): C 178.054 178.054 177.803 0.251 RESID 32 (Y): CA 61.720 61.720 61.526 0.194 RESID 32 (Y): CB 38.931 38.931 38.300 0.631 RESID 32 (Y): H 8.052 8.052 7.319 0.733 RESID 33 (I): N 116.856 116.856 118.119 -1.263 RESID 33 (I): HA 3.792 3.792 3.679 0.113 RESID 33 (I): C 177.519 177.519 178.054 -0.535 RESID 33 (I): CA 64.019 64.019 65.641 -1.622 RESID 33 (I): CB 38.111 38.111 37.815 0.296 RESID 33 (I): H 8.249 8.249 7.924 0.325 RESID 34 (T): N 114.203 114.203 114.340 -0.137 RESID 34 (T): HA 3.934 3.934 3.796 0.138 RESID 34 (T): C 176.579 176.579 176.840 -0.261 RESID 34 (T): CA 66.459 66.459 66.559 -0.100 RESID 34 (T): CB 68.845 68.845 67.974 0.871 RESID 34 (T): H 8.254 8.254 7.940 0.314 RESID 35 (D): N 121.116 121.116 121.656 -0.540 RESID 35 (D): HA 4.496 4.496 4.324 0.172 RESID 35 (D): C 177.933 177.933 178.481 -0.548 RESID 35 (D): CA 57.062 57.062 57.517 -0.455 RESID 35 (D): CB 41.828 41.828 40.574 1.254 RESID 35 (D): H 7.880 7.880 8.145 -0.265 RESID 36 (K): N 116.457 116.457 118.986 -2.529 RESID 36 (K): HA 4.157 4.157 4.080 0.077 RESID 36 (K): C 177.968 177.968 178.603 -0.635 RESID 36 (K): CA 56.871 56.871 58.691 -1.820 RESID 36 (K): CB 31.913 31.913 32.301 -0.388 RESID 36 (K): H 7.677 7.677 7.627 0.050 RESID 37 (A): N 121.588 121.588 121.909 -0.321 RESID 37 (A): HA 4.005 4.005 4.066 -0.061 RESID 37 (A): C 178.795 178.795 179.930 -1.135 RESID 37 (A): CA 55.331 55.331 55.074 0.257 RESID 37 (A): CB 18.474 18.474 18.027 0.447 RESID 37 (A): H 8.296 8.296 8.311 -0.015 RESID 38 (D): N 116.490 116.490 118.507 -2.017 RESID 38 (D): HA 4.409 4.409 4.491 -0.082 RESID 38 (D): C 178.347 178.347 178.464 -0.117 RESID 38 (D): CA 56.729 56.729 57.267 -0.538 RESID 38 (D): CB 41.048 41.048 41.054 -0.006 RESID 38 (D): H 8.046 8.046 7.731 0.315 RESID 39 (K): N 118.627 118.627 120.812 -2.185 RESID 39 (K): HA 4.148 4.148 4.087 0.061 RESID 39 (K): C 178.588 178.588 179.073 -0.485 RESID 39 (K): CA 58.226 58.226 59.579 -1.353 RESID 39 (K): CB 32.657 32.657 32.629 0.028 RESID 39 (K): H 7.757 7.757 7.429 0.328 RESID 40 (V): N 116.146 116.146 118.871 -2.725 RESID 40 (V): HA 3.909 3.909 3.702 0.207 RESID 40 (V): C 176.683 176.683 177.102 -0.419 RESID 40 (V): CA 64.408 64.408 65.989 -1.581 RESID 40 (V): CB 32.334 32.334 31.879 0.455 RESID 40 (V): H 7.792 7.792 8.274 -0.482 RESID 41 (A): N 122.561 122.561 120.845 1.716 RESID 41 (A): HA 4.123 4.123 4.237 -0.114 RESID 41 (A): C 179.106 179.106 179.776 -0.670 RESID 41 (A): CA 54.529 54.529 54.676 -0.147 RESID 41 (A): CB 18.601 18.601 18.335 0.266 RESID 41 (A): H 8.094 8.094 7.483 0.611 RESID 42 (G): N 105.072 105.072 107.103 -2.031 RESID 42 (G): C 174.941 174.941 176.032 -1.091 RESID 42 (G): CA 46.027 46.027 46.458 -0.431 RESID 42 (G): H 8.044 8.044 8.312 -0.268 RESID 43 (K): N 119.123 119.123 119.469 -0.346 RESID 43 (K): HA 4.341 4.341 4.202 0.139 RESID 43 (K): C 176.631 176.631 176.751 -0.120 RESID 43 (K): CA 56.797 56.797 56.669 0.129 RESID 43 (K): CB 33.396 33.396 32.804 0.592 RESID 43 (K): H 7.834 7.834 8.250 -0.416 RESID 44 (V): N 116.413 116.413 119.109 -2.696 RESID 44 (V): HA 4.146 4.146 4.186 -0.040 RESID 44 (V): C 175.018 175.018 174.548 0.470 RESID 44 (V): CA 62.331 62.331 60.935 1.396 RESID 44 (V): CB 32.641 32.641 33.528 -0.887 RESID 44 (V): H 7.650 7.650 7.096 0.554 RESID 45 (Q): N 122.078 122.078 126.913 -4.835 RESID 45 (Q): HA 4.659 4.659 4.691 -0.032 RESID 45 (Q): CA 53.664 53.664 53.635 0.030 RESID 45 (Q): CB 29.329 29.329 28.283 1.046 RESID 45 (Q): H 8.154 8.154 8.530 -0.376 RESID 46 (P): HA 4.433 4.433 4.586 -0.153 RESID 46 (P): C 177.329 177.329 175.652 1.677 RESID 46 (P): CA 63.754 63.754 62.680 1.074 RESID 46 (P): CB 32.231 32.231 32.485 -0.254 RESID 47 (E): N 119.456 119.456 118.000 1.456 RESID 47 (E): HA 4.211 4.211 4.554 -0.343 RESID 47 (E): C 176.484 176.484 174.719 1.765 RESID 47 (E): CA 57.468 57.468 55.730 1.738 RESID 47 (E): CB 30.329 30.329 31.051 -0.722 RESID 47 (E): H 8.491 8.491 8.728 -0.237 RESID 48 (D): N 119.108 119.108 123.283 -4.175 RESID 48 (D): HA 4.585 4.585 4.642 -0.057 RESID 48 (D): C 175.863 175.863 175.844 0.019 RESID 48 (D): CA 54.579 54.579 53.021 1.558 RESID 48 (D): CB 41.131 41.131 40.792 0.339 RESID 48 (D): H 8.137 8.137 8.139 -0.002 RESID 49 (N): N 117.714 117.714 117.724 -0.010 RESID 49 (N): HA 4.665 4.665 4.397 0.268 RESID 49 (N): C 174.975 174.975 174.791 0.184 RESID 49 (N): CA 53.728 53.728 54.576 -0.848 RESID 49 (N): CB 39.131 39.131 38.812 0.319 RESID 49 (N): H 8.173 8.173 8.359 -0.186 RESID 50 (K): N 120.215 120.215 116.335 3.880 RESID 50 (K): HA 4.308 4.308 4.071 0.237 RESID 50 (K): C 176.950 176.950 175.205 1.745 RESID 50 (K): CA 56.828 56.828 57.191 -0.363 RESID 50 (K): CB 33.031 33.031 32.356 0.674 RESID 50 (K): H 8.098 8.098 8.056 0.042 RESID 51 (G): N 109.286 109.286 111.313 -2.027 RESID 51 (G): C 175.251 175.251 174.332 0.919 RESID 51 (G): CA 45.913 45.913 44.826 1.087 RESID 51 (G): H 8.295 8.295 8.322 -0.027 RESID 52 (V): N 119.528 119.528 125.449 -5.921 RESID 52 (V): HA 3.864 3.864 3.642 0.222 RESID 52 (V): C 176.372 176.372 177.656 -1.284 RESID 52 (V): CA 64.346 64.346 64.884 -0.538 RESID 52 (V): CB 32.230 32.230 31.697 0.533 RESID 52 (V): H 7.940 7.940 8.343 -0.403 RESID 53 (F): N 118.265 118.265 119.661 -1.396 RESID 53 (F): HA 4.593 4.593 4.203 0.390 RESID 53 (F): C 176.441 176.441 178.065 -1.624 RESID 53 (F): CA 58.676 58.676 61.512 -2.836 RESID 53 (F): CB 38.635 38.635 38.459 0.176 RESID 53 (F): H 8.046 8.046 8.432 -0.386 RESID 54 (Q): N 119.441 119.441 116.855 2.586 RESID 54 (Q): HA 4.171 4.171 4.031 0.140 RESID 54 (Q): C 177.166 177.166 178.554 -1.388 RESID 54 (Q): CA 57.549 57.549 58.907 -1.358 RESID 54 (Q): CB 29.499 29.499 28.611 0.888 RESID 54 (Q): H 7.978 7.978 8.048 -0.070 RESID 55 (G): N 107.822 107.822 108.395 -0.573 RESID 55 (G): C 175.294 175.294 175.863 -0.569 RESID 55 (G): CA 46.188 46.188 46.269 -0.081 RESID 55 (G): H 8.120 8.120 7.882 0.238 RESID 56 (V): N 119.174 119.174 122.541 -3.367 RESID 56 (V): HA 3.972 3.972 3.738 0.234 RESID 56 (V): C 176.527 176.527 177.182 -0.655 RESID 56 (V): CA 64.004 64.004 64.829 -0.825 RESID 56 (V): CB 32.192 32.192 31.243 0.949 RESID 56 (V): H 7.774 7.774 8.336 -0.562 RESID 57 (H): N 119.221 119.221 115.814 3.407 RESID 57 (H): HA 4.542 4.542 4.447 0.095 RESID 57 (H): CA 56.973 56.973 59.028 -2.054 RESID 57 (H): CB 29.608 29.608 29.956 -0.348 RESID 57 (H): H 8.201 8.201 7.876 0.325 RESID 58 (D): HA 4.580 4.580 4.562 0.018 RESID 58 (D): C 177.097 177.097 178.049 -0.952 RESID 58 (D): CA 55.021 55.021 56.575 -1.554 RESID 58 (D): CB 41.236 41.236 40.429 0.807 RESID 59 (S): N 116.347 116.347 115.710 0.637 RESID 59 (S): HA 4.372 4.372 4.115 0.257 RESID 59 (S): C 175.087 175.087 175.769 -0.682 RESID 59 (S): CA 59.207 59.207 61.081 -1.874 RESID 59 (S): CB 63.780 63.780 63.028 0.752 RESID 59 (S): H 8.134 8.134 8.159 -0.025 RESID 60 (A): N 125.097 125.097 123.075 2.022 RESID 60 (A): HA 4.253 4.253 4.101 0.152 RESID 60 (A): C 178.192 178.192 179.111 -0.919 RESID 60 (A): CA 53.561 53.561 54.379 -0.818 RESID 60 (A): CB 19.078 19.078 18.760 0.318 RESID 60 (A): H 8.203 8.203 7.557 0.646 RESID 61 (E): N 118.432 118.432 117.419 1.013 RESID 61 (E): HA 4.200 4.200 4.456 -0.256 RESID 61 (E): C 177.036 177.036 176.925 0.111 RESID 61 (E): CA 57.224 57.224 57.060 0.164 RESID 61 (E): CB 30.228 30.228 30.930 -0.702 RESID 61 (E): H 8.095 8.095 7.957 0.138 RESID 62 (K): N 120.770 120.770 115.981 4.789 RESID 62 (K): HA 4.297 4.297 4.431 -0.134 RESID 62 (K): C 177.450 177.450 174.739 2.711 RESID 62 (K): CA 56.826 56.826 56.224 0.602 RESID 62 (K): CB 32.943 32.943 34.547 -1.604 RESID 62 (K): H 7.969 7.969 7.819 0.150 RESID 63 (G): N 108.912 108.912 109.066 -0.154 RESID 63 (G): C 174.432 174.432 172.871 1.561 RESID 63 (G): CA 45.751 45.751 44.867 0.884 RESID 63 (G): H 8.287 8.287 8.486 -0.199 RESID 64 (K): N 120.529 120.529 123.089 -2.560 RESID 64 (K): HA 4.298 4.298 4.581 -0.283 RESID 64 (K): C 176.622 176.622 174.074 2.548 RESID 64 (K): CA 56.731 56.731 56.613 0.118 RESID 64 (K): CB 33.117 33.117 33.794 -0.677 RESID 64 (K): H 8.019 8.019 7.964 0.055 RESID 65 (D): N 120.673 120.673 123.192 -2.519 RESID 65 (D): HA 4.580 4.580 4.707 -0.127 RESID 65 (D): C 176.226 176.226 174.892 1.334 RESID 65 (D): CA 54.783 54.783 55.028 -0.245 RESID 65 (D): CB 41.172 41.172 42.212 -1.040 RESID 65 (D): H 8.296 8.296 8.197 0.099 RESID 66 (N): N 118.902 118.902 121.273 -2.371 RESID 66 (N): HA 4.690 4.690 4.629 0.061 RESID 66 (N): C 175.217 175.217 173.609 1.608 RESID 66 (N): CA 53.475 53.475 53.159 0.316 RESID 66 (N): CB 39.117 39.117 38.849 0.268 RESID 66 (N): H 8.212 8.212 8.501 -0.289 RESID 67 (A): N 124.149 124.149 123.944 0.205 RESID 67 (A): HA 4.300 4.300 4.155 0.145 RESID 67 (A): C 177.890 177.890 175.171 2.719 RESID 67 (A): CA 53.053 53.053 52.918 0.135 RESID 67 (A): CB 19.427 19.427 19.221 0.206 RESID 67 (A): H 8.212 8.212 8.074 0.138 RESID 68 (E): N 119.216 119.216 119.121 0.095 RESID 68 (E): HA 4.271 4.271 4.405 -0.134 RESID 68 (E): C 177.243 177.243 175.468 1.775 RESID 68 (E): CA 56.797 56.797 56.261 0.536 RESID 68 (E): CB 30.159 30.159 30.208 -0.049 RESID 68 (E): H 8.286 8.286 8.262 0.024 RESID 69 (G): N 109.637 109.637 109.514 0.123 RESID 69 (G): C 174.371 174.371 174.447 -0.076 RESID 69 (G): CA 45.634 45.634 44.985 0.649 RESID 69 (G): H 8.293 8.293 8.487 -0.194 RESID 70 (Q): N 119.629 119.629 120.268 -0.639 RESID 70 (Q): HA 4.393 4.393 4.311 0.082 RESID 70 (Q): C 176.502 176.502 176.896 -0.394 RESID 70 (Q): CA 56.046 56.046 55.734 0.312 RESID 70 (Q): CB 29.627 29.627 29.412 0.215 RESID 70 (Q): H 8.201 8.201 8.106 0.095 RESID 71 (G): N 109.977 109.977 111.171 -1.194 RESID 71 (G): C 173.992 173.992 174.099 -0.107 RESID 71 (G): CA 45.634 45.634 45.367 0.267 RESID 71 (G): H 8.424 8.424 8.564 -0.140 RESID 72 (E): N 120.532 120.532 121.648 -1.116 RESID 72 (E): HA 4.411 4.411 4.248 0.163 RESID 72 (E): C 176.639 176.639 176.061 0.578 RESID 72 (E): CA 56.618 56.618 56.065 0.553 RESID 72 (E): CB 30.731 30.731 29.758 0.973 RESID 72 (E): H 8.244 8.244 8.126 0.118 RESID 73 (S): N 117.827 117.827 120.904 -3.077 RESID 73 (S): HA 4.589 4.589 4.376 0.213 RESID 73 (S): C 175.475 175.475 175.126 0.349 RESID 73 (S): CA 58.064 58.064 58.208 -0.144 RESID 73 (S): CB 64.761 64.761 63.109 1.652 RESID 73 (S): H 8.689 8.689 8.833 -0.144 RESID 74 (L): N 124.414 124.414 128.970 -4.556 RESID 74 (L): HA 4.201 4.201 3.998 0.203 RESID 74 (L): C 178.735 178.735 177.939 0.796 RESID 74 (L): CA 57.895 57.895 57.633 0.262 RESID 74 (L): CB 41.934 41.934 41.857 0.077 RESID 74 (L): H 8.514 8.514 8.345 0.169 RESID 75 (A): N 120.291 120.291 120.058 0.233 RESID 75 (A): HA 3.990 3.990 3.979 0.011 RESID 75 (A): C 179.046 179.046 180.101 -1.055 RESID 75 (A): CA 55.267 55.267 55.152 0.115 RESID 75 (A): CB 18.594 18.594 17.723 0.871 RESID 75 (A): H 8.160 8.160 8.248 -0.088 RESID 76 (D): N 117.288 117.288 117.602 -0.314 RESID 76 (D): HA 4.406 4.406 4.488 -0.082 RESID 76 (D): C 178.476 178.476 178.466 0.010 RESID 76 (D): CA 57.133 57.133 56.887 0.246 RESID 76 (D): CB 40.652 40.652 41.234 -0.582 RESID 76 (D): H 7.773 7.773 7.961 -0.188 RESID 77 (Q): N 119.454 119.454 119.576 -0.122 RESID 77 (Q): HA 4.162 4.162 4.202 -0.040 RESID 77 (Q): C 178.037 178.037 177.859 0.178 RESID 77 (Q): CA 58.381 58.381 57.966 0.415 RESID 77 (Q): CB 29.480 29.480 28.287 1.193 RESID 77 (Q): H 7.994 7.994 7.444 0.550 RESID 78 (A): N 121.577 121.577 123.815 -2.238 RESID 78 (A): HA 4.149 4.149 4.179 -0.030 RESID 78 (A): C 178.977 178.977 179.730 -0.753 RESID 78 (A): CA 55.131 55.131 55.236 -0.105 RESID 78 (A): CB 18.655 18.655 18.225 0.430 RESID 78 (A): H 8.498 8.498 8.479 0.019 RESID 79 (R): N 117.138 117.138 118.114 -0.976 RESID 79 (R): HA 4.012 4.012 4.060 -0.048 RESID 79 (R): C 175.449 175.449 178.835 -3.386 RESID 79 (R): CA 59.503 59.503 58.792 0.711 RESID 79 (R): CB 30.146 30.146 29.766 0.380 RESID 79 (R): H 8.101 8.101 7.766 0.335 RESID 80 (D): N 120.784 120.784 119.786 0.998 RESID 80 (D): HA 4.513 4.513 4.516 -0.003 RESID 80 (D): C 178.882 178.882 178.530 0.352 RESID 80 (D): CA 56.876 56.876 57.309 -0.433 RESID 80 (D): CB 40.328 40.328 41.048 -0.720 RESID 80 (D): H 8.000 8.000 7.699 0.301 RESID 81 (Y): N 120.298 120.298 120.943 -0.645 RESID 81 (Y): HA 4.431 4.431 4.344 0.087 RESID 81 (Y): C 177.855 177.855 177.530 0.325 RESID 81 (Y): CA 60.834 60.834 60.380 0.454 RESID 81 (Y): CB 38.478 38.478 38.752 -0.274 RESID 81 (Y): H 8.127 8.127 7.757 0.370 RESID 82 (M): N 118.452 118.452 117.772 0.680 RESID 82 (M): HA 4.239 4.239 3.960 0.279 RESID 82 (M): C 178.175 178.175 178.810 -0.635 RESID 82 (M): CA 58.757 58.757 58.357 0.400 RESID 82 (M): CB 32.631 32.631 32.044 0.587 RESID 82 (M): H 8.382 8.382 8.731 -0.349 RESID 83 (G): N 106.740 106.740 105.530 1.210 RESID 83 (G): C 176.717 176.717 175.174 1.543 RESID 83 (G): CA 47.331 47.331 47.188 0.143 RESID 83 (G): H 8.308 8.308 8.002 0.306 RESID 84 (A): N 125.357 125.357 123.771 1.586 RESID 84 (A): HA 4.287 4.287 4.139 0.148 RESID 84 (A): C 180.149 180.149 179.266 0.883 RESID 84 (A): CA 54.648 54.648 54.810 -0.162 RESID 84 (A): CB 18.541 18.541 18.289 0.252 RESID 84 (A): H 7.905 7.905 7.539 0.366 RESID 85 (A): N 121.332 121.332 120.777 0.555 RESID 85 (A): HA 4.025 4.025 3.982 0.043 RESID 85 (A): C 178.847 178.847 179.834 -0.987 RESID 85 (A): CA 55.283 55.283 54.883 0.400 RESID 85 (A): CB 18.487 18.487 18.025 0.462 RESID 85 (A): H 8.341 8.341 7.551 0.790 RESID 86 (K): N 116.980 116.980 119.027 -2.047 RESID 86 (K): HA 3.872 3.872 3.965 -0.093 RESID 86 (K): C 178.485 178.485 178.962 -0.477 RESID 86 (K): CA 60.193 60.193 58.885 1.308 RESID 86 (K): CB 32.331 32.331 31.701 0.631 RESID 86 (K): H 8.360 8.360 7.582 0.778 RESID 87 (S): N 113.632 113.632 114.994 -1.362 RESID 87 (S): HA 4.299 4.299 4.087 0.212 RESID 87 (S): C 176.467 176.467 176.619 -0.152 RESID 87 (S): CA 61.614 61.614 62.081 -0.467 RESID 87 (S): CB 63.064 63.064 62.995 0.069 RESID 87 (S): H 7.863 7.863 7.816 0.047 RESID 88 (K): N 120.925 120.925 121.280 -0.355 RESID 88 (K): HA 4.345 4.345 4.031 0.314 RESID 88 (K): C 178.502 178.502 178.915 -0.413 RESID 88 (K): CA 57.696 57.696 58.637 -0.941 RESID 88 (K): CB 32.011 32.011 32.230 -0.219 RESID 88 (K): H 7.843 7.843 7.733 0.110 RESID 89 (L): N 119.955 119.955 120.933 -0.978 RESID 89 (L): HA 4.105 4.105 3.908 0.197 RESID 89 (L): C 178.209 178.209 178.392 -0.183 RESID 89 (L): CA 58.197 58.197 57.997 0.200 RESID 89 (L): CB 41.631 41.631 41.666 -0.035 RESID 89 (L): H 8.174 8.174 8.408 -0.234 RESID 90 (N): N 117.013 117.013 116.552 0.461 RESID 90 (N): HA 4.393 4.393 4.361 0.032 RESID 90 (N): C 174.164 174.164 177.492 -3.328 RESID 90 (N): CA 57.166 57.166 56.666 0.500 RESID 90 (N): CB 38.952 38.952 38.311 0.641 RESID 90 (N): H 8.223 8.223 8.240 -0.017 RESID 91 (D): N 119.959 119.959 118.849 1.110 RESID 91 (D): HA 4.457 4.457 4.451 0.006 RESID 91 (D): C 178.804 178.804 177.389 1.415 RESID 91 (D): CA 57.438 57.438 56.797 0.641 RESID 91 (D): CB 40.179 40.179 40.665 -0.486 RESID 91 (D): H 8.043 8.043 7.455 0.588 RESID 92 (A): N 123.900 123.900 122.408 1.492 RESID 92 (A): HA 4.203 4.203 4.256 -0.053 RESID 92 (A): C 178.951 178.951 179.572 -0.621 RESID 92 (A): CA 55.537 55.537 54.997 0.540 RESID 92 (A): CB 18.504 18.504 18.706 -0.202 RESID 92 (A): H 8.256 8.256 7.581 0.675 RESID 93 (V): N 118.228 118.228 119.881 -1.653 RESID 93 (V): HA 3.594 3.594 3.498 0.096 RESID 93 (V): C 178.761 178.761 177.997 0.764 RESID 93 (V): CA 67.157 67.157 67.689 -0.532 RESID 93 (V): CB 31.795 31.795 31.140 0.655 RESID 93 (V): H 8.449 8.449 8.607 -0.158 RESID 94 (E): N 120.485 120.485 119.345 1.140 RESID 94 (E): HA 4.045 4.045 3.945 0.100 RESID 94 (E): C 179.347 179.347 179.339 0.008 RESID 94 (E): CA 59.631 59.631 60.044 -0.413 RESID 94 (E): CB 29.531 29.531 29.619 -0.088 RESID 94 (E): H 8.175 8.175 7.873 0.302 RESID 95 (Y): N 120.806 120.806 119.570 1.236 RESID 95 (Y): HA 4.228 4.228 4.287 -0.059 RESID 95 (Y): C 178.407 178.407 177.574 0.833 RESID 95 (Y): CA 61.561 61.561 61.177 0.384 RESID 95 (Y): CB 38.631 38.631 38.547 0.084 RESID 95 (Y): H 8.197 8.197 7.392 0.805 RESID 96 (V): N 118.584 118.584 119.781 -1.197 RESID 96 (V): HA 3.483 3.483 3.611 -0.128 RESID 96 (V): C 177.752 177.752 178.019 -0.267 RESID 96 (V): CA 66.680 66.680 67.197 -0.517 RESID 96 (V): CB 32.022 32.022 31.514 0.508 RESID 96 (V): H 8.525 8.525 8.520 0.005 RESID 97 (S): N 114.566 114.566 114.628 -0.062 RESID 97 (S): HA 4.080 4.080 4.100 -0.020 RESID 97 (S): C 176.803 176.803 176.538 0.265 RESID 97 (S): CA 61.800 61.800 62.013 -0.213 RESID 97 (S): CB 63.258 63.258 62.863 0.395 RESID 97 (S): H 8.642 8.642 8.742 -0.100 RESID 98 (G): N 107.586 107.586 106.774 0.812 RESID 98 (G): C 175.553 175.553 175.032 0.521 RESID 98 (G): CA 46.556 46.556 45.730 0.826 RESID 98 (G): H 7.926 7.926 7.642 0.284 RESID 99 (R): N 119.948 119.948 119.072 0.876 RESID 99 (R): HA 4.203 4.203 4.263 -0.060 RESID 99 (R): C 177.830 177.830 177.963 -0.133 RESID 99 (R): CA 57.129 57.129 56.797 0.332 RESID 99 (R): CB 30.212 30.212 30.541 -0.329 RESID 99 (R): H 7.611 7.611 7.445 0.166 RESID 100 (V): N 116.709 116.709 119.150 -2.441 RESID 100 (V): HA 3.940 3.940 3.759 0.181 RESID 100 (V): C 176.381 176.381 175.851 0.530 RESID 100 (V): CA 63.931 63.931 64.831 -0.900 RESID 100 (V): CB 32.331 32.331 32.397 -0.066 RESID 100 (V): H 7.906 7.906 8.172 -0.266 RESID 101 (H): N 117.584 117.584 116.458 1.126 RESID 101 (H): HA 4.775 4.775 4.222 0.553 RESID 101 (H): C 175.484 175.484 174.424 1.060 RESID 101 (H): CA 55.862 55.862 57.331 -1.469 RESID 101 (H): CB 29.517 29.517 29.320 0.197 RESID 101 (H): H 8.061 8.061 7.751 0.310 RESID 102 (G): N 109.164 109.164 113.595 -4.431 RESID 102 (G): C 174.121 174.121 172.938 1.183 RESID 102 (G): CA 45.719 45.719 44.842 0.877 RESID 102 (G): H 7.990 7.990 8.037 -0.047 RESID 103 (E): N 120.493 120.493 122.639 -2.146 RESID 103 (E): HA 4.315 4.315 4.542 -0.227 RESID 103 (E): C 176.467 176.467 175.296 1.171 RESID 103 (E): CA 56.451 56.451 55.716 0.735 RESID 103 (E): CB 30.731 30.731 30.608 0.123 RESID 103 (E): H 8.320 8.320 8.398 -0.078 RESID 104 (E): N 122.018 122.018 123.378 -1.360 RESID 104 (E): HA 4.263 4.263 4.401 -0.138 RESID 104 (E): C 175.820 175.820 175.783 0.037 RESID 104 (E): CA 56.480 56.480 55.964 0.516 RESID 104 (E): CB 30.654 30.654 30.558 0.096 RESID 104 (E): H 8.358 8.358 8.390 -0.032 RESID 105 (D): N 122.625 122.625 119.760 2.865 RESID 105 (D): HA 4.898 4.898 4.939 -0.041 RESID 105 (D): CA 51.728 51.728 52.803 -1.075 RESID 105 (D): CB 41.614 41.614 41.706 -0.092 RESID 105 (D): H 8.350 8.350 8.275 0.075 RESID 106 (P): HA 4.466 4.466 4.787 -0.321 RESID 106 (P): C 177.605 177.605 175.864 1.741 RESID 106 (P): CA 63.921 63.921 63.020 0.901 RESID 106 (P): CB 32.296 32.296 32.578 -0.281 RESID 107 (T): N 111.954 111.954 113.984 -2.030 RESID 107 (T): HA 4.281 4.281 4.507 -0.226 RESID 107 (T): C 174.889 174.889 174.484 0.405 RESID 107 (T): CA 62.896 62.896 61.157 1.739 RESID 107 (T): CB 69.593 69.593 70.903 -1.310 RESID 107 (T): H 8.355 8.355 7.868 0.487 RESID 108 (K): N 123.177 123.177 120.925 2.252 RESID 108 (K): HA 4.355 4.355 4.394 -0.039 RESID 108 (K): C 175.406 175.406 176.988 -1.582 RESID 108 (K): CA 56.252 56.252 57.381 -1.129 RESID 108 (K): CB 32.964 32.964 33.103 -0.139 RESID 108 (K): H 7.739 7.739 8.483 -0.744 N HA C CA CB H RESID 3 (D): ----- -0.261 1.931 -0.119 -0.432 ----- RESID 4 (A): 1.888 -0.175 1.471 0.167 -1.003 0.277 RESID 5 (G): -1.686 ----- 0.755 0.740 ----- -0.373 RESID 6 (R): 0.397 0.190 1.610 -0.445 0.679 -0.465 RESID 7 (K): 3.632 -0.159 0.181 1.222 -0.114 0.043 RESID 8 (G): -0.109 ----- -0.893 -0.845 ----- -0.487 RESID 9 (F): -1.804 -0.012 -0.357 2.095 0.537 -0.124 RESID 10 (G): -0.140 ----- -0.289 -0.522 ----- -0.108 RESID 11 (E): -0.779 0.114 -3.981 -0.829 0.297 -0.047 RESID 12 (K): 0.559 0.094 -0.496 -0.818 0.079 0.514 RESID 13 (A): -1.068 -0.081 -1.581 -0.624 0.444 -0.468 RESID 14 (S): -1.219 -0.090 -0.744 -0.055 0.393 -0.220 RESID 15 (E): -0.607 -0.003 -0.311 -0.643 0.241 0.239 RESID 16 (A): -1.407 0.186 -1.347 -1.292 0.483 -0.481 RESID 17 (L): 0.839 0.109 -1.587 -1.551 0.701 0.012 RESID 18 (K): -1.092 0.325 ----- -1.329 0.299 0.162 RESID 19 (P): ----- -0.021 0.548 1.334 0.049 ----- RESID 20 (D): 0.360 0.079 0.647 0.069 0.311 0.034 RESID 21 (S): 0.067 0.117 0.738 -0.524 0.861 -0.312 RESID 22 (Q): -3.882 -0.218 0.646 2.207 -0.852 0.138 RESID 23 (K): -1.910 0.063 -2.041 -0.619 0.997 -0.403 RESID 24 (S): -5.540 0.089 -0.689 -1.797 0.398 -0.623 RESID 25 (Y): 0.036 0.029 0.502 0.028 -0.125 -0.219 RESID 26 (A): 0.153 0.120 -0.822 0.145 0.424 0.405 RESID 27 (E): -0.945 -0.066 0.200 0.305 0.166 0.011 RESID 28 (Q): -0.292 0.270 0.320 0.182 1.007 0.489 RESID 29 (G): 1.047 ----- -1.177 0.889 ----- 0.266 RESID 30 (K): -0.798 0.072 -0.275 0.214 0.179 0.940 RESID 31 (E): 1.670 -0.029 -1.193 0.124 -0.038 -0.197 RESID 32 (Y): -1.232 0.114 0.251 0.194 0.631 0.733 RESID 33 (I): -1.263 0.113 -0.535 -1.622 0.296 0.325 RESID 34 (T): -0.137 0.138 -0.261 -0.100 0.871 0.314 RESID 35 (D): -0.540 0.172 -0.548 -0.455 1.254 -0.265 RESID 36 (K): -2.529 0.077 -0.635 -1.820 -0.388 0.050 RESID 37 (A): -0.321 -0.061 -1.135 0.257 0.447 -0.015 RESID 38 (D): -2.017 -0.082 -0.117 -0.538 -0.006 0.315 RESID 39 (K): -2.185 0.061 -0.485 -1.353 0.028 0.328 RESID 40 (V): -2.725 0.207 -0.419 -1.581 0.455 -0.482 RESID 41 (A): 1.716 -0.114 -0.670 -0.147 0.266 0.611 RESID 42 (G): -2.031 ----- -1.091 -0.431 ----- -0.268 RESID 43 (K): -0.346 0.139 -0.120 0.129 0.592 -0.416 RESID 44 (V): -2.696 -0.040 0.470 1.396 -0.887 0.554 RESID 45 (Q): -4.835 -0.032 ----- 0.030 1.046 -0.376 RESID 46 (P): ----- -0.153 1.677 1.074 -0.254 ----- RESID 47 (E): 1.456 -0.343 1.765 1.738 -0.722 -0.237 RESID 48 (D): -4.175 -0.057 0.019 1.558 0.339 -0.002 RESID 49 (N): -0.010 0.268 0.184 -0.848 0.319 -0.186 RESID 50 (K): 3.880 0.237 1.745 -0.363 0.674 0.042 RESID 51 (G): -2.027 ----- 0.919 1.087 ----- -0.027 RESID 52 (V): -5.921 0.222 -1.284 -0.538 0.533 -0.403 RESID 53 (F): -1.396 0.390 -1.624 -2.836 0.176 -0.386 RESID 54 (Q): 2.586 0.140 -1.388 -1.358 0.888 -0.070 RESID 55 (G): -0.573 ----- -0.569 -0.081 ----- 0.238 RESID 56 (V): -3.367 0.234 -0.655 -0.825 0.949 -0.562 RESID 57 (H): 3.407 0.095 ----- -2.054 -0.348 0.325 RESID 58 (D): ----- 0.018 -0.952 -1.554 0.807 ----- RESID 59 (S): 0.637 0.257 -0.682 -1.874 0.752 -0.025 RESID 60 (A): 2.022 0.152 -0.919 -0.818 0.318 0.646 RESID 61 (E): 1.013 -0.256 0.111 0.164 -0.702 0.138 RESID 62 (K): 4.789 -0.134 2.711 0.602 -1.604 0.150 RESID 63 (G): -0.154 ----- 1.561 0.884 ----- -0.199 RESID 64 (K): -2.560 -0.283 2.548 0.118 -0.677 0.055 RESID 65 (D): -2.519 -0.127 1.334 -0.245 -1.040 0.099 RESID 66 (N): -2.371 0.061 1.608 0.316 0.268 -0.289 RESID 67 (A): 0.205 0.145 2.719 0.135 0.206 0.138 RESID 68 (E): 0.095 -0.134 1.775 0.536 -0.049 0.024 RESID 69 (G): 0.123 ----- -0.076 0.649 ----- -0.194 RESID 70 (Q): -0.639 0.082 -0.394 0.312 0.215 0.095 RESID 71 (G): -1.194 ----- -0.107 0.267 ----- -0.140 RESID 72 (E): -1.116 0.163 0.578 0.553 0.973 0.118 RESID 73 (S): -3.077 0.213 0.349 -0.144 1.652 -0.144 RESID 74 (L): -4.556 0.203 0.796 0.262 0.077 0.169 RESID 75 (A): 0.233 0.011 -1.055 0.115 0.871 -0.088 RESID 76 (D): -0.314 -0.082 0.010 0.246 -0.582 -0.188 RESID 77 (Q): -0.122 -0.040 0.178 0.415 1.193 0.550 RESID 78 (A): -2.238 -0.030 -0.753 -0.105 0.430 0.019 RESID 79 (R): -0.976 -0.048 -3.386 0.711 0.380 0.335 RESID 80 (D): 0.998 -0.003 0.352 -0.433 -0.720 0.301 RESID 81 (Y): -0.645 0.087 0.325 0.454 -0.274 0.370 RESID 82 (M): 0.680 0.279 -0.635 0.400 0.587 -0.349 RESID 83 (G): 1.210 ----- 1.543 0.143 ----- 0.306 RESID 84 (A): 1.586 0.148 0.883 -0.162 0.252 0.366 RESID 85 (A): 0.555 0.043 -0.987 0.400 0.462 0.790 RESID 86 (K): -2.047 -0.093 -0.477 1.308 0.631 0.778 RESID 87 (S): -1.362 0.212 -0.152 -0.467 0.069 0.047 RESID 88 (K): -0.355 0.314 -0.413 -0.941 -0.219 0.110 RESID 89 (L): -0.978 0.197 -0.183 0.200 -0.035 -0.234 RESID 90 (N): 0.461 0.032 -3.328 0.500 0.641 -0.017 RESID 91 (D): 1.110 0.006 1.415 0.641 -0.486 0.588 RESID 92 (A): 1.492 -0.053 -0.621 0.540 -0.202 0.675 RESID 93 (V): -1.653 0.096 0.764 -0.532 0.655 -0.158 RESID 94 (E): 1.140 0.100 0.008 -0.413 -0.088 0.302 RESID 95 (Y): 1.236 -0.059 0.833 0.384 0.084 0.805 RESID 96 (V): -1.197 -0.128 -0.267 -0.517 0.508 0.005 RESID 97 (S): -0.062 -0.020 0.265 -0.213 0.395 -0.100 RESID 98 (G): 0.812 ----- 0.521 0.826 ----- 0.284 RESID 99 (R): 0.876 -0.060 -0.133 0.332 -0.329 0.166 RESID 100 (V): -2.441 0.181 0.530 -0.900 -0.066 -0.266 RESID 101 (H): 1.126 0.553 1.060 -1.469 0.197 0.310 RESID 102 (G): -4.431 ----- 1.183 0.877 ----- -0.047 RESID 103 (E): -2.146 -0.227 1.171 0.735 0.123 -0.078 RESID 104 (E): -1.360 -0.138 0.037 0.516 0.096 -0.032 RESID 105 (D): 2.865 -0.041 ----- -1.075 -0.092 0.075 RESID 106 (P): ----- -0.321 1.741 0.901 -0.281 ----- RESID 107 (T): -2.030 -0.226 0.405 1.739 -1.310 0.487 RESID 108 (K): 2.252 -0.039 -1.582 -1.129 -0.139 -0.744 DATA CS_STAT_INFO N RMS: 2.035 ppm Count: 101 Average Difference: 0.544 +/- 1.971 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 120 Average Difference: -0.060 +/- 0.177 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 102 Average Difference: 0.005 +/- 1.192 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 107 Average Difference: 0.061 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 0.629 ppm Count: 94 Average Difference: -0.163 +/- 0.610 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 101 Average Difference: -0.051 +/- 0.351 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 4.850 -0.304 RESID 2 (S): CA 58.499 58.499 58.000 0.499 RESID 2 (S): CB 64.011 64.011 65.314 -1.304 RESID 3 (D): HA 4.602 4.602 5.168 -0.566 RESID 3 (D): C 176.010 176.010 174.576 1.434 RESID 3 (D): CA 54.736 54.736 54.227 0.509 RESID 3 (D): CB 41.269 41.269 43.217 -1.948 RESID 4 (A): N 123.253 123.253 124.143 -0.890 RESID 4 (A): HA 4.326 4.326 4.481 -0.155 RESID 4 (A): C 178.097 178.097 176.248 1.849 RESID 4 (A): CA 52.847 52.847 51.839 1.008 RESID 4 (A): CB 19.323 19.323 20.285 -0.962 RESID 4 (A): H 8.095 8.095 8.248 -0.153 RESID 5 (G): N 107.651 107.651 107.441 0.210 RESID 5 (G): C 174.828 174.828 174.787 0.041 RESID 5 (G): CA 45.448 45.448 44.997 0.451 RESID 5 (G): H 8.167 8.167 8.402 -0.235 RESID 6 (R): N 120.230 120.230 122.868 -2.638 RESID 6 (R): HA 4.349 4.349 4.382 -0.033 RESID 6 (R): C 176.562 176.562 175.632 0.930 RESID 6 (R): CA 56.399 56.399 55.766 0.633 RESID 6 (R): CB 30.831 30.831 31.317 -0.486 RESID 6 (R): H 8.060 8.060 8.653 -0.593 RESID 7 (K): N 121.076 121.076 117.717 3.359 RESID 7 (K): HA 4.257 4.257 4.064 0.193 RESID 7 (K): C 177.010 177.010 177.220 -0.210 RESID 7 (K): CA 56.920 56.920 56.755 0.165 RESID 7 (K): CB 32.831 32.831 32.593 0.238 RESID 7 (K): H 8.181 8.181 7.747 0.433 RESID 8 (G): N 108.196 108.196 107.587 0.609 RESID 8 (G): C 174.828 174.828 175.621 -0.793 RESID 8 (G): CA 45.829 45.829 46.422 -0.593 RESID 8 (G): H 8.141 8.141 8.424 -0.283 RESID 9 (F): N 120.374 120.374 123.164 -2.790 RESID 9 (F): HA 4.392 4.392 4.661 -0.269 RESID 9 (F): C 176.898 176.898 177.021 -0.123 RESID 9 (F): CA 59.980 59.980 58.729 1.251 RESID 9 (F): CB 39.553 39.553 39.207 0.346 RESID 9 (F): H 8.072 8.072 8.347 -0.275 RESID 10 (G): N 107.944 107.944 107.917 0.027 RESID 10 (G): C 175.441 175.441 175.885 -0.444 RESID 10 (G): CA 46.822 46.822 47.491 -0.669 RESID 10 (G): H 8.431 8.431 7.995 0.436 RESID 11 (E): N 121.098 121.098 121.838 -0.740 RESID 11 (E): HA 4.100 4.100 4.033 0.067 RESID 11 (E): C 175.234 175.234 179.392 -4.158 RESID 11 (E): CA 58.971 58.971 60.088 -1.117 RESID 11 (E): CB 29.898 29.898 29.520 0.378 RESID 11 (E): H 8.003 8.003 8.615 -0.612 RESID 12 (K): N 119.103 119.103 118.214 0.889 RESID 12 (K): HA 4.144 4.144 3.966 0.178 RESID 12 (K): C 178.520 178.520 178.855 -0.335 RESID 12 (K): CA 58.337 58.337 58.292 0.045 RESID 12 (K): CB 32.394 32.394 31.578 0.816 RESID 12 (K): H 7.930 7.930 7.470 0.461 RESID 13 (A): N 121.534 121.534 122.322 -0.788 RESID 13 (A): HA 4.011 4.011 3.901 0.110 RESID 13 (A): C 178.364 178.364 179.978 -1.614 RESID 13 (A): CA 54.728 54.728 55.150 -0.422 RESID 13 (A): CB 18.460 18.460 17.913 0.547 RESID 13 (A): H 8.216 8.216 8.386 -0.170 RESID 14 (S): N 111.263 111.263 112.618 -1.355 RESID 14 (S): HA 4.114 4.114 4.138 -0.024 RESID 14 (S): C 176.148 176.148 176.874 -0.726 RESID 14 (S): CA 61.159 61.159 62.312 -1.153 RESID 14 (S): CB 63.250 63.250 63.066 0.185 RESID 14 (S): H 8.000 8.000 8.151 -0.151 RESID 15 (E): N 119.902 119.902 120.079 -0.177 RESID 15 (E): HA 4.166 4.166 4.098 0.068 RESID 15 (E): C 177.493 177.493 177.770 -0.277 RESID 15 (E): CA 58.013 58.013 58.753 -0.740 RESID 15 (E): CB 29.941 29.941 29.567 0.374 RESID 15 (E): H 7.724 7.724 7.387 0.337 RESID 16 (A): N 120.687 120.687 122.406 -1.719 RESID 16 (A): HA 4.261 4.261 4.010 0.251 RESID 16 (A): C 177.933 177.933 179.171 -1.238 RESID 16 (A): CA 53.775 53.775 54.986 -1.211 RESID 16 (A): CB 19.544 19.544 18.949 0.595 RESID 16 (A): H 7.726 7.726 8.093 -0.367 RESID 17 (L): N 116.559 116.559 116.210 0.349 RESID 17 (L): HA 4.359 4.359 4.139 0.220 RESID 17 (L): C 176.277 176.277 177.638 -1.361 RESID 17 (L): CA 54.934 54.934 56.982 -2.048 RESID 17 (L): CB 42.564 42.564 41.566 0.999 RESID 17 (L): H 7.634 7.634 7.533 0.101 RESID 18 (K): N 120.269 120.269 119.477 0.792 RESID 18 (K): HA 4.567 4.567 4.354 0.213 RESID 18 (K): CA 54.489 54.489 55.478 -0.989 RESID 18 (K): CB 32.520 32.520 32.490 0.030 RESID 18 (K): H 7.761 7.761 7.533 0.228 RESID 19 (P): HA 4.443 4.443 4.385 0.058 RESID 19 (P): C 176.984 176.984 175.687 1.297 RESID 19 (P): CA 63.833 63.833 62.985 0.848 RESID 19 (P): CB 32.247 32.247 32.378 -0.131 RESID 20 (D): N 119.103 119.103 117.443 1.660 RESID 20 (D): HA 4.602 4.602 4.738 -0.136 RESID 20 (D): C 176.639 176.639 175.656 0.983 RESID 20 (D): CA 54.497 54.497 52.713 1.784 RESID 20 (D): CB 41.231 41.231 41.425 -0.195 RESID 20 (D): H 8.383 8.383 8.348 0.035 RESID 21 (S): N 115.970 115.970 115.297 0.673 RESID 21 (S): HA 4.376 4.376 4.395 -0.019 RESID 21 (S): C 174.889 174.889 174.715 0.174 RESID 21 (S): CA 59.093 59.093 59.568 -0.475 RESID 21 (S): CB 63.860 63.860 63.547 0.313 RESID 21 (S): H 8.054 8.054 8.394 -0.340 RESID 22 (Q): N 120.766 120.766 125.665 -4.899 RESID 22 (Q): HA 4.278 4.278 4.380 -0.102 RESID 22 (Q): C 175.984 175.984 175.264 0.720 RESID 22 (Q): CA 56.739 56.739 55.991 0.748 RESID 22 (Q): CB 29.191 29.191 29.296 -0.105 RESID 22 (Q): H 8.452 8.452 8.627 -0.175 RESID 23 (K): N 120.410 120.410 119.297 1.113 RESID 23 (K): HA 4.337 4.337 4.061 0.276 RESID 23 (K): C 176.191 176.191 175.373 0.818 RESID 23 (K): CA 56.208 56.208 57.074 -0.866 RESID 23 (K): CB 33.736 33.736 30.621 3.115 RESID 23 (K): H 7.935 7.935 8.425 -0.490 RESID 24 (S): N 117.302 117.302 112.173 5.129 RESID 24 (S): HA 4.492 4.492 4.509 -0.017 RESID 24 (S): C 175.717 175.717 174.307 1.410 RESID 24 (S): CA 58.145 58.145 57.559 0.586 RESID 24 (S): CB 63.815 63.815 63.477 0.338 RESID 24 (S): H 8.365 8.365 7.780 0.585 RESID 25 (Y): N 121.904 121.904 124.020 -2.116 RESID 25 (Y): HA 4.382 4.382 4.178 0.204 RESID 25 (Y): C 177.752 177.752 177.047 0.705 RESID 25 (Y): CA 60.945 60.945 61.581 -0.636 RESID 25 (Y): CB 37.821 37.821 38.040 -0.219 RESID 25 (Y): H 8.205 8.205 8.726 -0.521 RESID 26 (A): N 121.123 121.123 120.786 0.337 RESID 26 (A): HA 4.057 4.057 3.931 0.126 RESID 26 (A): C 179.037 179.037 180.020 -0.983 RESID 26 (A): CA 55.537 55.537 55.403 0.134 RESID 26 (A): CB 18.474 18.474 18.006 0.469 RESID 26 (A): H 8.233 8.233 7.913 0.320 RESID 27 (E): N 117.313 117.313 118.113 -0.800 RESID 27 (E): HA 4.017 4.017 4.093 -0.076 RESID 27 (E): C 179.166 179.166 179.062 0.104 RESID 27 (E): CA 59.478 59.478 59.430 0.048 RESID 27 (E): CB 29.866 29.866 29.751 0.115 RESID 27 (E): H 7.922 7.922 7.926 -0.004 RESID 28 (Q): N 118.602 118.602 119.111 -0.509 RESID 28 (Q): HA 4.188 4.188 3.955 0.233 RESID 28 (Q): C 179.132 179.132 178.754 0.378 RESID 28 (Q): CA 58.845 58.845 58.704 0.141 RESID 28 (Q): CB 29.382 29.382 28.434 0.948 RESID 28 (Q): H 8.179 8.179 7.913 0.266 RESID 29 (G): N 107.984 107.984 106.888 1.096 RESID 29 (G): C 174.518 174.518 175.680 -1.162 RESID 29 (G): CA 47.586 47.586 46.660 0.926 RESID 29 (G): H 8.804 8.804 8.455 0.349 RESID 30 (K): N 121.339 121.339 122.123 -0.784 RESID 30 (K): HA 3.961 3.961 3.876 0.085 RESID 30 (K): C 178.925 178.925 179.216 -0.291 RESID 30 (K): CA 60.400 60.400 60.188 0.212 RESID 30 (K): CB 32.427 32.427 32.239 0.188 RESID 30 (K): H 8.406 8.406 7.448 0.958 RESID 31 (E): N 119.880 119.880 117.777 2.103 RESID 31 (E): HA 4.040 4.040 4.024 0.016 RESID 31 (E): C 177.761 177.761 178.788 -1.027 RESID 31 (E): CA 59.531 59.531 59.096 0.435 RESID 31 (E): CB 29.531 29.531 29.412 0.119 RESID 31 (E): H 8.090 8.090 8.178 -0.088 RESID 32 (Y): N 119.786 119.786 121.290 -1.504 RESID 32 (Y): HA 4.271 4.271 4.164 0.107 RESID 32 (Y): C 178.054 178.054 177.914 0.140 RESID 32 (Y): CA 61.720 61.720 61.815 -0.095 RESID 32 (Y): CB 38.931 38.931 38.529 0.402 RESID 32 (Y): H 8.052 8.052 7.753 0.299 RESID 33 (I): N 116.856 116.856 117.925 -1.069 RESID 33 (I): HA 3.792 3.792 3.657 0.135 RESID 33 (I): C 177.519 177.519 178.007 -0.488 RESID 33 (I): CA 64.019 64.019 65.034 -1.015 RESID 33 (I): CB 38.111 38.111 37.593 0.518 RESID 33 (I): H 8.249 8.249 8.173 0.076 RESID 34 (T): N 114.203 114.203 115.872 -1.669 RESID 34 (T): HA 3.934 3.934 3.908 0.026 RESID 34 (T): C 176.579 176.579 176.056 0.523 RESID 34 (T): CA 66.459 66.459 67.272 -0.813 RESID 34 (T): CB 68.845 68.845 68.623 0.222 RESID 34 (T): H 8.254 8.254 8.080 0.174 RESID 35 (D): N 121.116 121.116 120.588 0.528 RESID 35 (D): HA 4.496 4.496 4.461 0.035 RESID 35 (D): C 177.933 177.933 178.208 -0.275 RESID 35 (D): CA 57.062 57.062 56.920 0.141 RESID 35 (D): CB 41.828 41.828 40.759 1.069 RESID 35 (D): H 7.880 7.880 7.826 0.054 RESID 36 (K): N 116.457 116.457 119.401 -2.944 RESID 36 (K): HA 4.157 4.157 4.061 0.096 RESID 36 (K): C 177.968 177.968 178.673 -0.705 RESID 36 (K): CA 56.871 56.871 58.896 -2.025 RESID 36 (K): CB 31.913 31.913 32.286 -0.373 RESID 36 (K): H 7.677 7.677 7.293 0.384 RESID 37 (A): N 121.588 121.588 121.092 0.496 RESID 37 (A): HA 4.005 4.005 4.125 -0.120 RESID 37 (A): C 178.795 178.795 179.919 -1.124 RESID 37 (A): CA 55.331 55.331 54.809 0.522 RESID 37 (A): CB 18.474 18.474 18.270 0.204 RESID 37 (A): H 8.296 8.296 8.042 0.254 RESID 38 (D): N 116.490 116.490 118.608 -2.118 RESID 38 (D): HA 4.409 4.409 4.502 -0.093 RESID 38 (D): C 178.347 178.347 178.427 -0.080 RESID 38 (D): CA 56.729 56.729 57.173 -0.444 RESID 38 (D): CB 41.048 41.048 41.112 -0.064 RESID 38 (D): H 8.046 8.046 7.644 0.402 RESID 39 (K): N 118.627 118.627 120.649 -2.022 RESID 39 (K): HA 4.148 4.148 4.063 0.085 RESID 39 (K): C 178.588 178.588 178.936 -0.348 RESID 39 (K): CA 58.226 58.226 59.630 -1.404 RESID 39 (K): CB 32.657 32.657 32.632 0.025 RESID 39 (K): H 7.757 7.757 7.753 0.004 RESID 40 (V): N 116.146 116.146 118.772 -2.626 RESID 40 (V): HA 3.909 3.909 3.748 0.161 RESID 40 (V): C 176.683 176.683 177.357 -0.674 RESID 40 (V): CA 64.408 64.408 65.673 -1.265 RESID 40 (V): CB 32.334 32.334 31.659 0.675 RESID 40 (V): H 7.792 7.792 8.093 -0.301 RESID 41 (A): N 122.561 122.561 121.025 1.536 RESID 41 (A): HA 4.123 4.123 4.221 -0.098 RESID 41 (A): C 179.106 179.106 179.695 -0.589 RESID 41 (A): CA 54.529 54.529 54.524 0.005 RESID 41 (A): CB 18.601 18.601 18.423 0.178 RESID 41 (A): H 8.094 8.094 7.525 0.569 RESID 42 (G): N 105.072 105.072 107.063 -1.991 RESID 42 (G): C 174.941 174.941 176.042 -1.101 RESID 42 (G): CA 46.027 46.027 46.418 -0.391 RESID 42 (G): H 8.044 8.044 8.289 -0.245 RESID 43 (K): N 119.123 119.123 119.723 -0.600 RESID 43 (K): HA 4.341 4.341 4.190 0.151 RESID 43 (K): C 176.631 176.631 176.699 -0.068 RESID 43 (K): CA 56.797 56.797 56.656 0.141 RESID 43 (K): CB 33.396 33.396 32.798 0.598 RESID 43 (K): H 7.834 7.834 8.228 -0.394 RESID 44 (V): N 116.413 116.413 119.394 -2.981 RESID 44 (V): HA 4.146 4.146 4.188 -0.042 RESID 44 (V): C 175.018 175.018 174.631 0.387 RESID 44 (V): CA 62.331 62.331 60.887 1.444 RESID 44 (V): CB 32.641 32.641 33.352 -0.711 RESID 44 (V): H 7.650 7.650 7.084 0.566 RESID 45 (Q): N 122.078 122.078 127.534 -5.456 RESID 45 (Q): HA 4.659 4.659 4.689 -0.030 RESID 45 (Q): CA 53.664 53.664 53.653 0.011 RESID 45 (Q): CB 29.329 29.329 28.723 0.606 RESID 45 (Q): H 8.154 8.154 8.490 -0.336 RESID 46 (P): HA 4.433 4.433 4.567 -0.134 RESID 46 (P): C 177.329 177.329 176.287 1.042 RESID 46 (P): CA 63.754 63.754 62.818 0.936 RESID 46 (P): CB 32.231 32.231 33.175 -0.944 RESID 47 (E): N 119.456 119.456 115.855 3.601 RESID 47 (E): HA 4.211 4.211 4.301 -0.090 RESID 47 (E): C 176.484 176.484 175.602 0.882 RESID 47 (E): CA 57.468 57.468 56.549 0.919 RESID 47 (E): CB 30.329 30.329 30.194 0.135 RESID 47 (E): H 8.491 8.491 8.747 -0.256 RESID 48 (D): N 119.108 119.108 119.772 -0.664 RESID 48 (D): HA 4.585 4.585 4.318 0.267 RESID 48 (D): C 175.863 175.863 175.807 0.056 RESID 48 (D): CA 54.579 54.579 54.855 -0.276 RESID 48 (D): CB 41.131 41.131 40.594 0.537 RESID 48 (D): H 8.137 8.137 8.410 -0.273 RESID 49 (N): N 117.714 117.714 118.713 -0.999 RESID 49 (N): HA 4.665 4.665 4.487 0.178 RESID 49 (N): C 174.975 174.975 174.164 0.811 RESID 49 (N): CA 53.728 53.728 54.020 -0.291 RESID 49 (N): CB 39.131 39.131 38.872 0.259 RESID 49 (N): H 8.173 8.173 8.232 -0.059 RESID 50 (K): N 120.215 120.215 118.864 1.351 RESID 50 (K): HA 4.308 4.308 4.463 -0.155 RESID 50 (K): C 176.950 176.950 175.611 1.339 RESID 50 (K): CA 56.828 56.828 55.793 1.035 RESID 50 (K): CB 33.031 33.031 33.790 -0.759 RESID 50 (K): H 8.098 8.098 8.313 -0.215 RESID 51 (G): N 109.286 109.286 108.295 0.991 RESID 51 (G): C 175.251 175.251 174.944 0.307 RESID 51 (G): CA 45.913 45.913 45.419 0.494 RESID 51 (G): H 8.295 8.295 8.425 -0.130 RESID 52 (V): N 119.528 119.528 120.080 -0.552 RESID 52 (V): HA 3.864 3.864 3.764 0.100 RESID 52 (V): C 176.372 176.372 177.063 -0.691 RESID 52 (V): CA 64.346 64.346 64.388 -0.042 RESID 52 (V): CB 32.230 32.230 31.786 0.444 RESID 52 (V): H 7.940 7.940 8.066 -0.126 RESID 53 (F): N 118.265 118.265 120.378 -2.113 RESID 53 (F): HA 4.593 4.593 4.399 0.194 RESID 53 (F): C 176.441 176.441 178.136 -1.695 RESID 53 (F): CA 58.676 58.676 60.634 -1.958 RESID 53 (F): CB 38.635 38.635 38.210 0.425 RESID 53 (F): H 8.046 8.046 8.102 -0.056 RESID 54 (Q): N 119.441 119.441 119.245 0.196 RESID 54 (Q): HA 4.171 4.171 4.130 0.041 RESID 54 (Q): C 177.166 177.166 178.801 -1.635 RESID 54 (Q): CA 57.549 57.549 59.571 -2.022 RESID 54 (Q): CB 29.499 29.499 28.216 1.283 RESID 54 (Q): H 7.978 7.978 8.729 -0.751 RESID 55 (G): N 107.822 107.822 107.765 0.057 RESID 55 (G): C 175.294 175.294 175.736 -0.442 RESID 55 (G): CA 46.188 46.188 47.268 -1.080 RESID 55 (G): H 8.120 8.120 7.932 0.188 RESID 56 (V): N 119.174 119.174 120.831 -1.657 RESID 56 (V): HA 3.972 3.972 3.703 0.269 RESID 56 (V): C 176.527 176.527 177.024 -0.497 RESID 56 (V): CA 64.004 64.004 65.386 -1.382 RESID 56 (V): CB 32.192 32.192 31.138 1.054 RESID 56 (V): H 7.774 7.774 7.549 0.225 RESID 57 (H): N 119.221 119.221 117.764 1.457 RESID 57 (H): HA 4.542 4.542 4.548 -0.006 RESID 57 (H): CA 56.973 56.973 58.158 -1.185 RESID 57 (H): CB 29.608 29.608 30.353 -0.745 RESID 57 (H): H 8.201 8.201 8.204 -0.003 RESID 58 (D): HA 4.580 4.580 4.472 0.108 RESID 58 (D): C 177.097 177.097 178.548 -1.451 RESID 58 (D): CA 55.021 55.021 56.897 -1.876 RESID 58 (D): CB 41.236 41.236 40.746 0.490 RESID 59 (S): N 116.347 116.347 116.291 0.056 RESID 59 (S): HA 4.372 4.372 4.080 0.292 RESID 59 (S): C 175.087 175.087 176.146 -1.059 RESID 59 (S): CA 59.207 59.207 61.262 -2.055 RESID 59 (S): CB 63.780 63.780 62.934 0.846 RESID 59 (S): H 8.134 8.134 7.993 0.141 RESID 60 (A): N 125.097 125.097 123.690 1.407 RESID 60 (A): HA 4.253 4.253 4.025 0.228 RESID 60 (A): C 178.192 178.192 178.422 -0.230 RESID 60 (A): CA 53.561 53.561 54.515 -0.954 RESID 60 (A): CB 19.078 19.078 18.606 0.472 RESID 60 (A): H 8.203 8.203 7.525 0.678 RESID 61 (E): N 118.432 118.432 117.488 0.944 RESID 61 (E): HA 4.200 4.200 4.040 0.160 RESID 61 (E): C 177.036 177.036 177.509 -0.473 RESID 61 (E): CA 57.224 57.224 57.955 -0.731 RESID 61 (E): CB 30.228 30.228 29.367 0.861 RESID 61 (E): H 8.095 8.095 7.786 0.309 RESID 62 (K): N 120.770 120.770 121.585 -0.815 RESID 62 (K): HA 4.297 4.297 4.222 0.075 RESID 62 (K): C 177.450 177.450 176.120 1.330 RESID 62 (K): CA 56.826 56.826 56.839 -0.013 RESID 62 (K): CB 32.943 32.943 32.812 0.131 RESID 62 (K): H 7.969 7.969 7.997 -0.028 RESID 63 (G): N 108.912 108.912 111.850 -2.938 RESID 63 (G): C 174.432 174.432 173.914 0.518 RESID 63 (G): CA 45.751 45.751 44.818 0.933 RESID 63 (G): H 8.287 8.287 8.189 0.098 RESID 64 (K): N 120.529 120.529 122.278 -1.749 RESID 64 (K): HA 4.298 4.298 4.459 -0.161 RESID 64 (K): C 176.622 176.622 176.789 -0.167 RESID 64 (K): CA 56.731 56.731 55.764 0.967 RESID 64 (K): CB 33.117 33.117 32.927 0.190 RESID 64 (K): H 8.019 8.019 8.027 -0.008 RESID 65 (D): N 120.673 120.673 119.454 1.219 RESID 65 (D): HA 4.580 4.580 4.393 0.187 RESID 65 (D): C 176.226 176.226 177.028 -0.802 RESID 65 (D): CA 54.783 54.783 55.277 -0.494 RESID 65 (D): CB 41.172 41.172 40.875 0.297 RESID 65 (D): H 8.296 8.296 8.480 -0.184 RESID 66 (N): N 118.902 118.902 116.479 2.423 RESID 66 (N): HA 4.690 4.690 4.261 0.429 RESID 66 (N): C 175.217 175.217 174.058 1.159 RESID 66 (N): CA 53.475 53.475 54.568 -1.093 RESID 66 (N): CB 39.117 39.117 38.033 1.084 RESID 66 (N): H 8.212 8.212 8.766 -0.554 RESID 67 (A): N 124.149 124.149 119.558 4.591 RESID 67 (A): HA 4.300 4.300 4.358 -0.058 RESID 67 (A): C 177.890 177.890 176.484 1.406 RESID 67 (A): CA 53.053 53.053 52.024 1.029 RESID 67 (A): CB 19.427 19.427 19.719 -0.292 RESID 67 (A): H 8.212 8.212 7.951 0.261 RESID 68 (E): N 119.216 119.216 120.985 -1.769 RESID 68 (E): HA 4.271 4.271 4.473 -0.202 RESID 68 (E): C 177.243 177.243 177.445 -0.202 RESID 68 (E): CA 56.797 56.797 56.103 0.694 RESID 68 (E): CB 30.159 30.159 30.357 -0.198 RESID 68 (E): H 8.286 8.286 8.117 0.169 RESID 69 (G): N 109.637 109.637 111.724 -2.087 RESID 69 (G): C 174.371 174.371 173.981 0.390 RESID 69 (G): CA 45.634 45.634 45.053 0.581 RESID 69 (G): H 8.293 8.293 8.279 0.014 RESID 70 (Q): N 119.629 119.629 118.187 1.442 RESID 70 (Q): HA 4.393 4.393 4.361 0.032 RESID 70 (Q): C 176.502 176.502 175.064 1.438 RESID 70 (Q): CA 56.046 56.046 55.665 0.381 RESID 70 (Q): CB 29.627 29.627 29.898 -0.271 RESID 70 (Q): H 8.201 8.201 8.174 0.027 RESID 71 (G): N 109.977 109.977 112.772 -2.795 RESID 71 (G): C 173.992 173.992 173.702 0.290 RESID 71 (G): CA 45.634 45.634 45.054 0.580 RESID 71 (G): H 8.424 8.424 8.883 -0.459 RESID 72 (E): N 120.532 120.532 118.930 1.602 RESID 72 (E): HA 4.411 4.411 3.954 0.457 RESID 72 (E): C 176.639 176.639 174.973 1.666 RESID 72 (E): CA 56.618 56.618 56.930 -0.312 RESID 72 (E): CB 30.731 30.731 30.694 0.037 RESID 72 (E): H 8.244 8.244 7.957 0.287 RESID 73 (S): N 117.827 117.827 115.971 1.856 RESID 73 (S): HA 4.589 4.589 4.440 0.149 RESID 73 (S): C 175.475 175.475 175.677 -0.202 RESID 73 (S): CA 58.064 58.064 58.132 -0.068 RESID 73 (S): CB 64.761 64.761 63.269 1.492 RESID 73 (S): H 8.689 8.689 8.597 0.092 RESID 74 (L): N 124.414 124.414 129.235 -4.821 RESID 74 (L): HA 4.201 4.201 3.974 0.227 RESID 74 (L): C 178.735 178.735 177.996 0.739 RESID 74 (L): CA 57.895 57.895 57.418 0.477 RESID 74 (L): CB 41.934 41.934 41.846 0.088 RESID 74 (L): H 8.514 8.514 8.403 0.111 RESID 75 (A): N 120.291 120.291 119.918 0.373 RESID 75 (A): HA 3.990 3.990 3.978 0.013 RESID 75 (A): C 179.046 179.046 180.038 -0.992 RESID 75 (A): CA 55.267 55.267 54.971 0.296 RESID 75 (A): CB 18.594 18.594 17.664 0.930 RESID 75 (A): H 8.160 8.160 8.267 -0.107 RESID 76 (D): N 117.288 117.288 117.187 0.101 RESID 76 (D): HA 4.406 4.406 4.514 -0.108 RESID 76 (D): C 178.476 178.476 178.666 -0.190 RESID 76 (D): CA 57.133 57.133 56.922 0.211 RESID 76 (D): CB 40.652 40.652 41.172 -0.520 RESID 76 (D): H 7.773 7.773 8.164 -0.391 RESID 77 (Q): N 119.454 119.454 118.885 0.569 RESID 77 (Q): HA 4.162 4.162 4.189 -0.027 RESID 77 (Q): C 178.037 178.037 178.157 -0.120 RESID 77 (Q): CA 58.381 58.381 58.115 0.266 RESID 77 (Q): CB 29.480 29.480 28.977 0.503 RESID 77 (Q): H 7.994 7.994 7.771 0.223 RESID 78 (A): N 121.577 121.577 123.251 -1.674 RESID 78 (A): HA 4.149 4.149 4.165 -0.016 RESID 78 (A): C 178.977 178.977 179.570 -0.593 RESID 78 (A): CA 55.131 55.131 55.278 -0.147 RESID 78 (A): CB 18.655 18.655 18.267 0.388 RESID 78 (A): H 8.498 8.498 8.377 0.121 RESID 79 (R): N 117.138 117.138 118.409 -1.271 RESID 79 (R): HA 4.012 4.012 4.027 -0.015 RESID 79 (R): C 175.449 175.449 178.840 -3.391 RESID 79 (R): CA 59.503 59.503 58.978 0.525 RESID 79 (R): CB 30.146 30.146 29.742 0.404 RESID 79 (R): H 8.101 8.101 7.832 0.269 RESID 80 (D): N 120.784 120.784 119.618 1.166 RESID 80 (D): HA 4.513 4.513 4.515 -0.002 RESID 80 (D): C 178.882 178.882 178.460 0.422 RESID 80 (D): CA 56.876 56.876 57.283 -0.407 RESID 80 (D): CB 40.328 40.328 40.961 -0.633 RESID 80 (D): H 8.000 8.000 7.720 0.281 RESID 81 (Y): N 120.298 120.298 121.165 -0.867 RESID 81 (Y): HA 4.431 4.431 4.317 0.114 RESID 81 (Y): C 177.855 177.855 177.586 0.269 RESID 81 (Y): CA 60.834 60.834 60.405 0.429 RESID 81 (Y): CB 38.478 38.478 38.669 -0.191 RESID 81 (Y): H 8.127 8.127 7.566 0.561 RESID 82 (M): N 118.452 118.452 117.558 0.894 RESID 82 (M): HA 4.239 4.239 3.908 0.331 RESID 82 (M): C 178.175 178.175 178.884 -0.709 RESID 82 (M): CA 58.757 58.757 58.373 0.384 RESID 82 (M): CB 32.631 32.631 31.963 0.668 RESID 82 (M): H 8.382 8.382 8.794 -0.412 RESID 83 (G): N 106.740 106.740 105.607 1.133 RESID 83 (G): C 176.717 176.717 175.210 1.507 RESID 83 (G): CA 47.331 47.331 47.132 0.199 RESID 83 (G): H 8.308 8.308 7.936 0.372 RESID 84 (A): N 125.357 125.357 124.519 0.838 RESID 84 (A): HA 4.287 4.287 4.026 0.261 RESID 84 (A): C 180.149 180.149 179.290 0.859 RESID 84 (A): CA 54.648 54.648 55.004 -0.356 RESID 84 (A): CB 18.541 18.541 18.192 0.349 RESID 84 (A): H 7.905 7.905 7.496 0.409 RESID 85 (A): N 121.332 121.332 119.658 1.674 RESID 85 (A): HA 4.025 4.025 3.933 0.092 RESID 85 (A): C 178.847 178.847 179.470 -0.623 RESID 85 (A): CA 55.283 55.283 55.391 -0.107 RESID 85 (A): CB 18.487 18.487 18.086 0.401 RESID 85 (A): H 8.341 8.341 7.671 0.670 RESID 86 (K): N 116.980 116.980 118.238 -1.258 RESID 86 (K): HA 3.872 3.872 3.960 -0.088 RESID 86 (K): C 178.485 178.485 179.051 -0.566 RESID 86 (K): CA 60.193 60.193 58.935 1.258 RESID 86 (K): CB 32.331 32.331 31.605 0.726 RESID 86 (K): H 8.360 8.360 7.391 0.969 RESID 87 (S): N 113.632 113.632 115.223 -1.591 RESID 87 (S): HA 4.299 4.299 4.085 0.214 RESID 87 (S): C 176.467 176.467 176.697 -0.230 RESID 87 (S): CA 61.614 61.614 61.997 -0.383 RESID 87 (S): CB 63.064 63.064 63.015 0.049 RESID 87 (S): H 7.863 7.863 7.852 0.011 RESID 88 (K): N 120.925 120.925 121.249 -0.324 RESID 88 (K): HA 4.345 4.345 4.029 0.316 RESID 88 (K): C 178.502 178.502 178.914 -0.412 RESID 88 (K): CA 57.696 57.696 58.651 -0.955 RESID 88 (K): CB 32.011 32.011 32.231 -0.220 RESID 88 (K): H 7.843 7.843 7.918 -0.075 RESID 89 (L): N 119.955 119.955 121.161 -1.206 RESID 89 (L): HA 4.105 4.105 3.915 0.190 RESID 89 (L): C 178.209 178.209 178.559 -0.350 RESID 89 (L): CA 58.197 58.197 58.035 0.162 RESID 89 (L): CB 41.631 41.631 41.558 0.073 RESID 89 (L): H 8.174 8.174 8.453 -0.279 RESID 90 (N): N 117.013 117.013 116.523 0.490 RESID 90 (N): HA 4.393 4.393 4.399 -0.006 RESID 90 (N): C 174.164 174.164 177.711 -3.547 RESID 90 (N): CA 57.166 57.166 56.409 0.757 RESID 90 (N): CB 38.952 38.952 38.018 0.934 RESID 90 (N): H 8.223 8.223 8.281 -0.058 RESID 91 (D): N 119.959 119.959 118.870 1.089 RESID 91 (D): HA 4.457 4.457 4.440 0.017 RESID 91 (D): C 178.804 178.804 177.534 1.270 RESID 91 (D): CA 57.438 57.438 57.094 0.344 RESID 91 (D): CB 40.179 40.179 40.670 -0.491 RESID 91 (D): H 8.043 8.043 7.483 0.560 RESID 92 (A): N 123.900 123.900 122.412 1.488 RESID 92 (A): HA 4.203 4.203 4.260 -0.057 RESID 92 (A): C 178.951 178.951 179.536 -0.585 RESID 92 (A): CA 55.537 55.537 54.986 0.551 RESID 92 (A): CB 18.504 18.504 18.699 -0.195 RESID 92 (A): H 8.256 8.256 7.591 0.665 RESID 93 (V): N 118.228 118.228 119.865 -1.637 RESID 93 (V): HA 3.594 3.594 3.495 0.099 RESID 93 (V): C 178.761 178.761 177.992 0.769 RESID 93 (V): CA 67.157 67.157 67.694 -0.537 RESID 93 (V): CB 31.795 31.795 31.144 0.651 RESID 93 (V): H 8.449 8.449 8.605 -0.156 RESID 94 (E): N 120.485 120.485 119.351 1.134 RESID 94 (E): HA 4.045 4.045 3.947 0.098 RESID 94 (E): C 179.347 179.347 179.334 0.013 RESID 94 (E): CA 59.631 59.631 60.038 -0.407 RESID 94 (E): CB 29.531 29.531 29.625 -0.094 RESID 94 (E): H 8.175 8.175 7.870 0.305 RESID 95 (Y): N 120.806 120.806 119.339 1.467 RESID 95 (Y): HA 4.228 4.228 4.231 -0.003 RESID 95 (Y): C 178.407 178.407 177.653 0.754 RESID 95 (Y): CA 61.561 61.561 61.420 0.141 RESID 95 (Y): CB 38.631 38.631 38.455 0.176 RESID 95 (Y): H 8.197 8.197 7.410 0.787 RESID 96 (V): N 118.584 118.584 119.829 -1.245 RESID 96 (V): HA 3.483 3.483 3.597 -0.114 RESID 96 (V): C 177.752 177.752 177.808 -0.056 RESID 96 (V): CA 66.680 66.680 67.144 -0.464 RESID 96 (V): CB 32.022 32.022 31.545 0.477 RESID 96 (V): H 8.525 8.525 8.504 0.021 RESID 97 (S): N 114.566 114.566 114.917 -0.351 RESID 97 (S): HA 4.080 4.080 4.145 -0.065 RESID 97 (S): C 176.803 176.803 177.081 -0.278 RESID 97 (S): CA 61.800 61.800 62.179 -0.379 RESID 97 (S): CB 63.258 63.258 62.793 0.465 RESID 97 (S): H 8.642 8.642 8.801 -0.159 RESID 98 (G): N 107.586 107.586 107.133 0.453 RESID 98 (G): C 175.553 175.553 175.224 0.329 RESID 98 (G): CA 46.556 46.556 45.951 0.605 RESID 98 (G): H 7.926 7.926 7.648 0.278 RESID 99 (R): N 119.948 119.948 120.373 -0.425 RESID 99 (R): HA 4.203 4.203 4.226 -0.023 RESID 99 (R): C 177.830 177.830 178.658 -0.828 RESID 99 (R): CA 57.129 57.129 57.471 -0.342 RESID 99 (R): CB 30.212 30.212 30.427 -0.215 RESID 99 (R): H 7.611 7.611 7.447 0.164 RESID 100 (V): N 116.709 116.709 117.897 -1.188 RESID 100 (V): HA 3.940 3.940 3.834 0.106 RESID 100 (V): C 176.381 176.381 176.880 -0.499 RESID 100 (V): CA 63.931 63.931 65.257 -1.327 RESID 100 (V): CB 32.331 32.331 32.015 0.316 RESID 100 (V): H 7.906 7.906 8.329 -0.423 RESID 101 (H): N 117.584 117.584 115.650 1.934 RESID 101 (H): HA 4.775 4.775 4.718 0.057 RESID 101 (H): C 175.484 175.484 174.277 1.207 RESID 101 (H): CA 55.862 55.862 54.802 1.060 RESID 101 (H): CB 29.517 29.517 33.123 -3.606 RESID 101 (H): H 8.061 8.061 7.632 0.429 RESID 102 (G): N 109.164 109.164 107.596 1.568 RESID 102 (G): C 174.121 174.121 174.849 -0.728 RESID 102 (G): CA 45.719 45.719 44.981 0.738 RESID 102 (G): H 7.990 7.990 8.105 -0.115 RESID 103 (E): N 120.493 120.493 119.783 0.710 RESID 103 (E): HA 4.315 4.315 4.365 -0.050 RESID 103 (E): C 176.467 176.467 177.090 -0.623 RESID 103 (E): CA 56.451 56.451 55.967 0.484 RESID 103 (E): CB 30.731 30.731 30.662 0.070 RESID 103 (E): H 8.320 8.320 8.149 0.171 RESID 104 (E): N 122.018 122.018 120.039 1.979 RESID 104 (E): HA 4.263 4.263 4.115 0.148 RESID 104 (E): C 175.820 175.820 175.093 0.727 RESID 104 (E): CA 56.480 56.480 57.134 -0.654 RESID 104 (E): CB 30.654 30.654 29.990 0.664 RESID 104 (E): H 8.358 8.358 8.468 -0.110 RESID 105 (D): N 122.625 122.625 120.509 2.116 RESID 105 (D): HA 4.898 4.898 4.744 0.154 RESID 105 (D): CA 51.728 51.728 52.963 -1.235 RESID 105 (D): CB 41.614 41.614 40.417 1.197 RESID 105 (D): H 8.350 8.350 8.615 -0.265 RESID 106 (P): HA 4.466 4.466 4.665 -0.199 RESID 106 (P): C 177.605 177.605 176.917 0.688 RESID 106 (P): CA 63.921 63.921 62.955 0.966 RESID 106 (P): CB 32.296 32.296 32.614 -0.318 RESID 107 (T): N 111.954 111.954 109.425 2.529 RESID 107 (T): HA 4.281 4.281 4.554 -0.273 RESID 107 (T): C 174.889 174.889 174.310 0.579 RESID 107 (T): CA 62.896 62.896 61.983 0.913 RESID 107 (T): CB 69.593 69.593 69.582 0.011 RESID 107 (T): H 8.355 8.355 8.312 0.043 RESID 108 (K): N 123.177 123.177 121.154 2.023 RESID 108 (K): HA 4.355 4.355 4.468 -0.113 RESID 108 (K): C 175.406 175.406 175.127 0.279 RESID 108 (K): CA 56.252 56.252 55.602 0.649 RESID 108 (K): CB 32.964 32.964 35.940 -2.976 RESID 108 (K): H 7.739 7.739 7.909 -0.170 N HA C CA CB H RESID 3 (D): ----- -0.566 1.434 0.509 -1.948 ----- RESID 4 (A): -0.890 -0.155 1.849 1.008 -0.962 -0.153 RESID 5 (G): 0.210 ----- 0.041 0.451 ----- -0.235 RESID 6 (R): -2.638 -0.033 0.930 0.633 -0.486 -0.593 RESID 7 (K): 3.359 0.193 -0.210 0.165 0.238 0.433 RESID 8 (G): 0.609 ----- -0.793 -0.593 ----- -0.283 RESID 9 (F): -2.790 -0.269 -0.123 1.251 0.346 -0.275 RESID 10 (G): 0.027 ----- -0.444 -0.669 ----- 0.436 RESID 11 (E): -0.740 0.067 -4.158 -1.117 0.378 -0.612 RESID 12 (K): 0.889 0.178 -0.335 0.045 0.816 0.461 RESID 13 (A): -0.788 0.110 -1.614 -0.422 0.547 -0.170 RESID 14 (S): -1.355 -0.024 -0.726 -1.153 0.185 -0.151 RESID 15 (E): -0.177 0.068 -0.277 -0.740 0.374 0.337 RESID 16 (A): -1.719 0.251 -1.238 -1.211 0.595 -0.367 RESID 17 (L): 0.349 0.220 -1.361 -2.048 0.999 0.101 RESID 18 (K): 0.792 0.213 ----- -0.989 0.030 0.228 RESID 19 (P): ----- 0.058 1.297 0.848 -0.131 ----- RESID 20 (D): 1.660 -0.136 0.983 1.784 -0.195 0.035 RESID 21 (S): 0.673 -0.019 0.174 -0.475 0.313 -0.340 RESID 22 (Q): -4.899 -0.102 0.720 0.748 -0.105 -0.175 RESID 23 (K): 1.113 0.276 0.818 -0.866 3.115 -0.490 RESID 24 (S): 5.129 -0.017 1.410 0.586 0.338 0.585 RESID 25 (Y): -2.116 0.204 0.705 -0.636 -0.219 -0.521 RESID 26 (A): 0.337 0.126 -0.983 0.134 0.469 0.320 RESID 27 (E): -0.800 -0.076 0.104 0.048 0.115 -0.004 RESID 28 (Q): -0.509 0.233 0.378 0.141 0.948 0.266 RESID 29 (G): 1.096 ----- -1.162 0.926 ----- 0.349 RESID 30 (K): -0.784 0.085 -0.291 0.212 0.188 0.958 RESID 31 (E): 2.103 0.016 -1.027 0.435 0.119 -0.088 RESID 32 (Y): -1.504 0.107 0.140 -0.095 0.402 0.299 RESID 33 (I): -1.069 0.135 -0.488 -1.015 0.518 0.076 RESID 34 (T): -1.669 0.026 0.523 -0.813 0.222 0.174 RESID 35 (D): 0.528 0.035 -0.275 0.141 1.069 0.054 RESID 36 (K): -2.944 0.096 -0.705 -2.025 -0.373 0.384 RESID 37 (A): 0.496 -0.120 -1.124 0.522 0.204 0.254 RESID 38 (D): -2.118 -0.093 -0.080 -0.444 -0.064 0.402 RESID 39 (K): -2.022 0.085 -0.348 -1.404 0.025 0.004 RESID 40 (V): -2.626 0.161 -0.674 -1.265 0.675 -0.301 RESID 41 (A): 1.536 -0.098 -0.589 0.005 0.178 0.569 RESID 42 (G): -1.991 ----- -1.101 -0.391 ----- -0.245 RESID 43 (K): -0.600 0.151 -0.068 0.141 0.598 -0.394 RESID 44 (V): -2.981 -0.042 0.387 1.444 -0.711 0.566 RESID 45 (Q): -5.456 -0.030 ----- 0.011 0.606 -0.336 RESID 46 (P): ----- -0.134 1.042 0.936 -0.944 ----- RESID 47 (E): 3.601 -0.090 0.882 0.919 0.135 -0.256 RESID 48 (D): -0.664 0.267 0.056 -0.276 0.537 -0.273 RESID 49 (N): -0.999 0.178 0.811 -0.291 0.259 -0.059 RESID 50 (K): 1.351 -0.155 1.339 1.035 -0.759 -0.215 RESID 51 (G): 0.991 ----- 0.307 0.494 ----- -0.130 RESID 52 (V): -0.552 0.100 -0.691 -0.042 0.444 -0.126 RESID 53 (F): -2.113 0.194 -1.695 -1.958 0.425 -0.056 RESID 54 (Q): 0.196 0.041 -1.635 -2.022 1.283 -0.751 RESID 55 (G): 0.057 ----- -0.442 -1.080 ----- 0.188 RESID 56 (V): -1.657 0.269 -0.497 -1.382 1.054 0.225 RESID 57 (H): 1.457 -0.006 ----- -1.185 -0.745 -0.003 RESID 58 (D): ----- 0.108 -1.451 -1.876 0.490 ----- RESID 59 (S): 0.056 0.292 -1.059 -2.055 0.846 0.141 RESID 60 (A): 1.407 0.228 -0.230 -0.954 0.472 0.678 RESID 61 (E): 0.944 0.160 -0.473 -0.731 0.861 0.309 RESID 62 (K): -0.815 0.075 1.330 -0.013 0.131 -0.028 RESID 63 (G): -2.938 ----- 0.518 0.933 ----- 0.098 RESID 64 (K): -1.749 -0.161 -0.167 0.967 0.190 -0.008 RESID 65 (D): 1.219 0.187 -0.802 -0.494 0.297 -0.184 RESID 66 (N): 2.423 0.429 1.159 -1.093 1.084 -0.554 RESID 67 (A): 4.591 -0.058 1.406 1.029 -0.292 0.261 RESID 68 (E): -1.769 -0.202 -0.202 0.694 -0.198 0.169 RESID 69 (G): -2.087 ----- 0.390 0.581 ----- 0.014 RESID 70 (Q): 1.442 0.032 1.438 0.381 -0.271 0.027 RESID 71 (G): -2.795 ----- 0.290 0.580 ----- -0.459 RESID 72 (E): 1.602 0.457 1.666 -0.312 0.037 0.287 RESID 73 (S): 1.856 0.149 -0.202 -0.068 1.492 0.092 RESID 74 (L): -4.821 0.227 0.739 0.477 0.088 0.111 RESID 75 (A): 0.373 0.013 -0.992 0.296 0.930 -0.107 RESID 76 (D): 0.101 -0.108 -0.190 0.211 -0.520 -0.391 RESID 77 (Q): 0.569 -0.027 -0.120 0.266 0.503 0.223 RESID 78 (A): -1.674 -0.016 -0.593 -0.147 0.388 0.121 RESID 79 (R): -1.271 -0.015 -3.391 0.525 0.404 0.269 RESID 80 (D): 1.166 -0.002 0.422 -0.407 -0.633 0.281 RESID 81 (Y): -0.867 0.114 0.269 0.429 -0.191 0.561 RESID 82 (M): 0.894 0.331 -0.709 0.384 0.668 -0.412 RESID 83 (G): 1.133 ----- 1.507 0.199 ----- 0.372 RESID 84 (A): 0.838 0.261 0.859 -0.356 0.349 0.409 RESID 85 (A): 1.674 0.092 -0.623 -0.107 0.401 0.670 RESID 86 (K): -1.258 -0.088 -0.566 1.258 0.726 0.969 RESID 87 (S): -1.591 0.214 -0.230 -0.383 0.049 0.011 RESID 88 (K): -0.324 0.316 -0.412 -0.955 -0.220 -0.075 RESID 89 (L): -1.206 0.190 -0.350 0.162 0.073 -0.279 RESID 90 (N): 0.490 -0.006 -3.547 0.757 0.934 -0.058 RESID 91 (D): 1.089 0.017 1.270 0.344 -0.491 0.560 RESID 92 (A): 1.488 -0.057 -0.585 0.551 -0.195 0.665 RESID 93 (V): -1.637 0.099 0.769 -0.537 0.651 -0.156 RESID 94 (E): 1.134 0.098 0.013 -0.407 -0.094 0.305 RESID 95 (Y): 1.467 -0.003 0.754 0.141 0.176 0.787 RESID 96 (V): -1.245 -0.114 -0.056 -0.464 0.477 0.021 RESID 97 (S): -0.351 -0.065 -0.278 -0.379 0.465 -0.159 RESID 98 (G): 0.453 ----- 0.329 0.605 ----- 0.278 RESID 99 (R): -0.425 -0.023 -0.828 -0.342 -0.215 0.164 RESID 100 (V): -1.188 0.106 -0.499 -1.327 0.316 -0.423 RESID 101 (H): 1.934 0.057 1.207 1.060 -3.606 0.429 RESID 102 (G): 1.568 ----- -0.728 0.738 ----- -0.115 RESID 103 (E): 0.710 -0.050 -0.623 0.484 0.070 0.171 RESID 104 (E): 1.979 0.148 0.727 -0.654 0.664 -0.110 RESID 105 (D): 2.116 0.154 ----- -1.235 1.197 -0.265 RESID 106 (P): ----- -0.199 0.688 0.966 -0.318 ----- RESID 107 (T): 2.529 -0.273 0.579 0.913 0.011 0.043 RESID 108 (K): 2.023 -0.113 0.279 0.649 -2.976 -0.170 DATA CS_STAT_INFO N RMS: 1.866 ppm Count: 101 Average Difference: 0.112 +/- 1.872 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 120 Average Difference: -0.072 +/- 0.178 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 102 Average Difference: 0.099 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 0.857 ppm Count: 107 Average Difference: 0.086 +/- 0.857 ppm DATA CS_STAT_INFO CB RMS: 0.831 ppm Count: 94 Average Difference: -0.160 +/- 0.820 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 101 Average Difference: -0.056 +/- 0.352 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 5.043 -0.497 RESID 2 (S): CA 58.499 58.499 58.137 0.362 RESID 2 (S): CB 64.011 64.011 64.962 -0.951 RESID 3 (D): HA 4.602 4.602 5.267 -0.665 RESID 3 (D): C 176.010 176.010 175.103 0.907 RESID 3 (D): CA 54.736 54.736 53.481 1.255 RESID 3 (D): CB 41.269 41.269 43.056 -1.787 RESID 4 (A): N 123.253 123.253 121.635 1.618 RESID 4 (A): HA 4.326 4.326 4.529 -0.203 RESID 4 (A): C 178.097 178.097 178.227 -0.130 RESID 4 (A): CA 52.847 52.847 52.976 -0.129 RESID 4 (A): CB 19.323 19.323 18.880 0.443 RESID 4 (A): H 8.095 8.095 8.642 -0.547 RESID 5 (G): N 107.651 107.651 107.913 -0.262 RESID 5 (G): C 174.828 174.828 174.637 0.191 RESID 5 (G): CA 45.448 45.448 44.607 0.841 RESID 5 (G): H 8.167 8.167 8.014 0.152 RESID 6 (R): N 120.230 120.230 118.687 1.543 RESID 6 (R): HA 4.349 4.349 3.981 0.368 RESID 6 (R): C 176.562 176.562 175.497 1.065 RESID 6 (R): CA 56.399 56.399 57.032 -0.633 RESID 6 (R): CB 30.831 30.831 30.696 0.135 RESID 6 (R): H 8.060 8.060 8.335 -0.275 RESID 7 (K): N 121.076 121.076 116.653 4.423 RESID 7 (K): HA 4.257 4.257 4.043 0.214 RESID 7 (K): C 177.010 177.010 177.196 -0.186 RESID 7 (K): CA 56.920 56.920 56.944 -0.024 RESID 7 (K): CB 32.831 32.831 32.420 0.411 RESID 7 (K): H 8.181 8.181 8.357 -0.176 RESID 8 (G): N 108.196 108.196 108.341 -0.145 RESID 8 (G): C 174.828 174.828 175.414 -0.586 RESID 8 (G): CA 45.829 45.829 46.136 -0.307 RESID 8 (G): H 8.141 8.141 8.444 -0.303 RESID 9 (F): N 120.374 120.374 123.298 -2.924 RESID 9 (F): HA 4.392 4.392 4.702 -0.310 RESID 9 (F): C 176.898 176.898 176.983 -0.085 RESID 9 (F): CA 59.980 59.980 58.257 1.723 RESID 9 (F): CB 39.553 39.553 39.255 0.298 RESID 9 (F): H 8.072 8.072 8.031 0.041 RESID 10 (G): N 107.944 107.944 108.032 -0.088 RESID 10 (G): C 175.441 175.441 175.967 -0.526 RESID 10 (G): CA 46.822 46.822 47.501 -0.679 RESID 10 (G): H 8.431 8.431 8.299 0.132 RESID 11 (E): N 121.098 121.098 121.725 -0.627 RESID 11 (E): HA 4.100 4.100 4.050 0.050 RESID 11 (E): C 175.234 175.234 179.368 -4.134 RESID 11 (E): CA 58.971 58.971 60.178 -1.207 RESID 11 (E): CB 29.898 29.898 29.460 0.438 RESID 11 (E): H 8.003 8.003 8.723 -0.720 RESID 12 (K): N 119.103 119.103 118.663 0.440 RESID 12 (K): HA 4.144 4.144 4.052 0.092 RESID 12 (K): C 178.520 178.520 179.003 -0.483 RESID 12 (K): CA 58.337 58.337 59.091 -0.754 RESID 12 (K): CB 32.394 32.394 32.290 0.104 RESID 12 (K): H 7.930 7.930 7.622 0.308 RESID 13 (A): N 121.534 121.534 122.595 -1.061 RESID 13 (A): HA 4.011 4.011 4.079 -0.068 RESID 13 (A): C 178.364 178.364 179.651 -1.287 RESID 13 (A): CA 54.728 54.728 55.337 -0.609 RESID 13 (A): CB 18.460 18.460 17.863 0.597 RESID 13 (A): H 8.216 8.216 8.621 -0.405 RESID 14 (S): N 111.263 111.263 112.572 -1.309 RESID 14 (S): HA 4.114 4.114 4.173 -0.059 RESID 14 (S): C 176.148 176.148 176.962 -0.814 RESID 14 (S): CA 61.159 61.159 61.382 -0.223 RESID 14 (S): CB 63.250 63.250 62.984 0.266 RESID 14 (S): H 8.000 8.000 8.184 -0.184 RESID 15 (E): N 119.902 119.902 120.682 -0.780 RESID 15 (E): HA 4.166 4.166 4.162 0.004 RESID 15 (E): C 177.493 177.493 177.837 -0.344 RESID 15 (E): CA 58.013 58.013 58.638 -0.625 RESID 15 (E): CB 29.941 29.941 29.698 0.243 RESID 15 (E): H 7.724 7.724 7.444 0.280 RESID 16 (A): N 120.687 120.687 122.109 -1.422 RESID 16 (A): HA 4.261 4.261 4.127 0.134 RESID 16 (A): C 177.933 177.933 179.338 -1.405 RESID 16 (A): CA 53.775 53.775 54.795 -1.020 RESID 16 (A): CB 19.544 19.544 19.158 0.386 RESID 16 (A): H 7.726 7.726 8.081 -0.355 RESID 17 (L): N 116.559 116.559 116.299 0.260 RESID 17 (L): HA 4.359 4.359 4.143 0.216 RESID 17 (L): C 176.277 176.277 177.672 -1.395 RESID 17 (L): CA 54.934 54.934 57.046 -2.112 RESID 17 (L): CB 42.564 42.564 41.599 0.966 RESID 17 (L): H 7.634 7.634 7.576 0.058 RESID 18 (K): N 120.269 120.269 119.249 1.020 RESID 18 (K): HA 4.567 4.567 4.404 0.163 RESID 18 (K): CA 54.489 54.489 55.369 -0.880 RESID 18 (K): CB 32.520 32.520 32.414 0.106 RESID 18 (K): H 7.761 7.761 7.562 0.199 RESID 19 (P): HA 4.443 4.443 4.447 -0.004 RESID 19 (P): C 176.984 176.984 176.319 0.665 RESID 19 (P): CA 63.833 63.833 62.538 1.295 RESID 19 (P): CB 32.247 32.247 31.997 0.251 RESID 20 (D): N 119.103 119.103 119.112 -0.009 RESID 20 (D): HA 4.602 4.602 4.546 0.056 RESID 20 (D): C 176.639 176.639 176.418 0.221 RESID 20 (D): CA 54.497 54.497 54.779 -0.282 RESID 20 (D): CB 41.231 41.231 41.225 0.006 RESID 20 (D): H 8.383 8.383 8.457 -0.074 RESID 21 (S): N 115.970 115.970 114.471 1.499 RESID 21 (S): HA 4.376 4.376 4.468 -0.092 RESID 21 (S): C 174.889 174.889 174.140 0.749 RESID 21 (S): CA 59.093 59.093 57.796 1.297 RESID 21 (S): CB 63.860 63.860 64.249 -0.389 RESID 21 (S): H 8.054 8.054 8.162 -0.108 RESID 22 (Q): N 120.766 120.766 119.048 1.718 RESID 22 (Q): HA 4.278 4.278 4.500 -0.222 RESID 22 (Q): C 175.984 175.984 175.306 0.678 RESID 22 (Q): CA 56.739 56.739 54.379 2.360 RESID 22 (Q): CB 29.191 29.191 29.721 -0.530 RESID 22 (Q): H 8.452 8.452 8.277 0.175 RESID 23 (K): N 120.410 120.410 121.846 -1.436 RESID 23 (K): HA 4.337 4.337 4.249 0.088 RESID 23 (K): C 176.191 176.191 175.675 0.516 RESID 23 (K): CA 56.208 56.208 56.519 -0.311 RESID 23 (K): CB 33.736 33.736 30.404 3.332 RESID 23 (K): H 7.935 7.935 8.484 -0.549 RESID 24 (S): N 117.302 117.302 115.934 1.368 RESID 24 (S): HA 4.492 4.492 4.742 -0.250 RESID 24 (S): C 175.717 175.717 174.443 1.274 RESID 24 (S): CA 58.145 58.145 57.030 1.115 RESID 24 (S): CB 63.815 63.815 64.566 -0.751 RESID 24 (S): H 8.365 8.365 8.025 0.340 RESID 25 (Y): N 121.904 121.904 123.166 -1.262 RESID 25 (Y): HA 4.382 4.382 4.151 0.231 RESID 25 (Y): C 177.752 177.752 177.518 0.234 RESID 25 (Y): CA 60.945 60.945 61.076 -0.131 RESID 25 (Y): CB 37.821 37.821 37.321 0.500 RESID 25 (Y): H 8.205 8.205 8.930 -0.725 RESID 26 (A): N 121.123 121.123 120.521 0.602 RESID 26 (A): HA 4.057 4.057 3.958 0.099 RESID 26 (A): C 179.037 179.037 179.879 -0.842 RESID 26 (A): CA 55.537 55.537 55.328 0.209 RESID 26 (A): CB 18.474 18.474 18.029 0.445 RESID 26 (A): H 8.233 8.233 8.570 -0.337 RESID 27 (E): N 117.313 117.313 118.225 -0.912 RESID 27 (E): HA 4.017 4.017 4.108 -0.091 RESID 27 (E): C 179.166 179.166 179.244 -0.078 RESID 27 (E): CA 59.478 59.478 59.125 0.353 RESID 27 (E): CB 29.866 29.866 29.930 -0.064 RESID 27 (E): H 7.922 7.922 7.955 -0.033 RESID 28 (Q): N 118.602 118.602 119.615 -1.013 RESID 28 (Q): HA 4.188 4.188 3.945 0.243 RESID 28 (Q): C 179.132 179.132 178.915 0.217 RESID 28 (Q): CA 58.845 58.845 58.817 0.028 RESID 28 (Q): CB 29.382 29.382 28.439 0.943 RESID 28 (Q): H 8.179 8.179 7.903 0.276 RESID 29 (G): N 107.984 107.984 106.925 1.059 RESID 29 (G): C 174.518 174.518 175.689 -1.171 RESID 29 (G): CA 47.586 47.586 46.683 0.903 RESID 29 (G): H 8.804 8.804 8.490 0.314 RESID 30 (K): N 121.339 121.339 121.959 -0.620 RESID 30 (K): HA 3.961 3.961 3.861 0.100 RESID 30 (K): C 178.925 178.925 178.591 0.334 RESID 30 (K): CA 60.400 60.400 60.110 0.290 RESID 30 (K): CB 32.427 32.427 32.298 0.129 RESID 30 (K): H 8.406 8.406 7.468 0.938 RESID 31 (E): N 119.880 119.880 118.925 0.955 RESID 31 (E): HA 4.040 4.040 4.014 0.026 RESID 31 (E): C 177.761 177.761 178.814 -1.053 RESID 31 (E): CA 59.531 59.531 59.108 0.423 RESID 31 (E): CB 29.531 29.531 29.544 -0.013 RESID 31 (E): H 8.090 8.090 8.138 -0.048 RESID 32 (Y): N 119.786 119.786 120.477 -0.691 RESID 32 (Y): HA 4.271 4.271 4.179 0.092 RESID 32 (Y): C 178.054 178.054 177.583 0.471 RESID 32 (Y): CA 61.720 61.720 61.853 -0.133 RESID 32 (Y): CB 38.931 38.931 38.708 0.223 RESID 32 (Y): H 8.052 8.052 7.672 0.380 RESID 33 (I): N 116.856 116.856 117.960 -1.104 RESID 33 (I): HA 3.792 3.792 3.666 0.126 RESID 33 (I): C 177.519 177.519 178.009 -0.490 RESID 33 (I): CA 64.019 64.019 64.912 -0.893 RESID 33 (I): CB 38.111 38.111 37.473 0.638 RESID 33 (I): H 8.249 8.249 8.206 0.043 RESID 34 (T): N 114.203 114.203 115.667 -1.464 RESID 34 (T): HA 3.934 3.934 3.957 -0.023 RESID 34 (T): C 176.579 176.579 176.400 0.179 RESID 34 (T): CA 66.459 66.459 67.544 -1.085 RESID 34 (T): CB 68.845 68.845 68.591 0.255 RESID 34 (T): H 8.254 8.254 8.062 0.192 RESID 35 (D): N 121.116 121.116 120.302 0.814 RESID 35 (D): HA 4.496 4.496 4.375 0.121 RESID 35 (D): C 177.933 177.933 177.967 -0.034 RESID 35 (D): CA 57.062 57.062 56.504 0.558 RESID 35 (D): CB 41.828 41.828 40.577 1.251 RESID 35 (D): H 7.880 7.880 7.894 -0.014 RESID 36 (K): N 116.457 116.457 119.408 -2.951 RESID 36 (K): HA 4.157 4.157 4.060 0.097 RESID 36 (K): C 177.968 177.968 178.674 -0.706 RESID 36 (K): CA 56.871 56.871 58.899 -2.028 RESID 36 (K): CB 31.913 31.913 32.282 -0.369 RESID 36 (K): H 7.677 7.677 7.304 0.373 RESID 37 (A): N 121.588 121.588 121.260 0.328 RESID 37 (A): HA 4.005 4.005 4.110 -0.105 RESID 37 (A): C 178.795 178.795 179.848 -1.053 RESID 37 (A): CA 55.331 55.331 54.964 0.367 RESID 37 (A): CB 18.474 18.474 18.201 0.273 RESID 37 (A): H 8.296 8.296 8.019 0.277 RESID 38 (D): N 116.490 116.490 118.693 -2.203 RESID 38 (D): HA 4.409 4.409 4.517 -0.108 RESID 38 (D): C 178.347 178.347 178.457 -0.110 RESID 38 (D): CA 56.729 56.729 56.766 -0.037 RESID 38 (D): CB 41.048 41.048 40.957 0.091 RESID 38 (D): H 8.046 8.046 7.612 0.434 RESID 39 (K): N 118.627 118.627 120.596 -1.969 RESID 39 (K): HA 4.148 4.148 4.067 0.081 RESID 39 (K): C 178.588 178.588 179.026 -0.438 RESID 39 (K): CA 58.226 58.226 59.623 -1.397 RESID 39 (K): CB 32.657 32.657 32.633 0.024 RESID 39 (K): H 7.757 7.757 7.716 0.041 RESID 40 (V): N 116.146 116.146 118.862 -2.716 RESID 40 (V): HA 3.909 3.909 3.690 0.219 RESID 40 (V): C 176.683 176.683 177.104 -0.421 RESID 40 (V): CA 64.408 64.408 65.959 -1.551 RESID 40 (V): CB 32.334 32.334 31.858 0.476 RESID 40 (V): H 7.792 7.792 8.038 -0.246 RESID 41 (A): N 122.561 122.561 120.851 1.710 RESID 41 (A): HA 4.123 4.123 4.228 -0.105 RESID 41 (A): C 179.106 179.106 179.721 -0.615 RESID 41 (A): CA 54.529 54.529 54.661 -0.132 RESID 41 (A): CB 18.601 18.601 18.315 0.286 RESID 41 (A): H 8.094 8.094 7.472 0.622 RESID 42 (G): N 105.072 105.072 106.561 -1.489 RESID 42 (G): C 174.941 174.941 176.079 -1.138 RESID 42 (G): CA 46.027 46.027 46.441 -0.413 RESID 42 (G): H 8.044 8.044 8.272 -0.228 RESID 43 (K): N 119.123 119.123 119.535 -0.412 RESID 43 (K): HA 4.341 4.341 4.138 0.203 RESID 43 (K): C 176.631 176.631 177.052 -0.421 RESID 43 (K): CA 56.797 56.797 56.934 -0.137 RESID 43 (K): CB 33.396 33.396 32.568 0.828 RESID 43 (K): H 7.834 7.834 8.103 -0.269 RESID 44 (V): N 116.413 116.413 119.427 -3.014 RESID 44 (V): HA 4.146 4.146 4.154 -0.008 RESID 44 (V): C 175.018 175.018 174.622 0.396 RESID 44 (V): CA 62.331 62.331 60.653 1.678 RESID 44 (V): CB 32.641 32.641 32.964 -0.323 RESID 44 (V): H 7.650 7.650 7.154 0.496 RESID 45 (Q): N 122.078 122.078 122.890 -0.812 RESID 45 (Q): HA 4.659 4.659 4.173 0.486 RESID 45 (Q): CA 53.664 53.664 55.543 -1.879 RESID 45 (Q): CB 29.329 29.329 27.976 1.353 RESID 45 (Q): H 8.154 8.154 8.610 -0.456 RESID 46 (P): HA 4.433 4.433 4.591 -0.158 RESID 46 (P): C 177.329 177.329 177.016 0.313 RESID 46 (P): CA 63.754 63.754 62.587 1.167 RESID 46 (P): CB 32.231 32.231 32.403 -0.172 RESID 47 (E): N 119.456 119.456 119.206 0.250 RESID 47 (E): HA 4.211 4.211 4.352 -0.141 RESID 47 (E): C 176.484 176.484 175.627 0.857 RESID 47 (E): CA 57.468 57.468 56.093 1.375 RESID 47 (E): CB 30.329 30.329 29.655 0.674 RESID 47 (E): H 8.491 8.491 8.493 -0.002 RESID 48 (D): N 119.108 119.108 117.600 1.508 RESID 48 (D): HA 4.585 4.585 4.338 0.247 RESID 48 (D): C 175.863 175.863 175.527 0.336 RESID 48 (D): CA 54.579 54.579 54.774 -0.195 RESID 48 (D): CB 41.131 41.131 40.599 0.532 RESID 48 (D): H 8.137 8.137 7.959 0.178 RESID 49 (N): N 117.714 117.714 119.270 -1.556 RESID 49 (N): HA 4.665 4.665 4.573 0.092 RESID 49 (N): C 174.975 174.975 174.958 0.017 RESID 49 (N): CA 53.728 53.728 53.824 -0.096 RESID 49 (N): CB 39.131 39.131 39.120 0.011 RESID 49 (N): H 8.173 8.173 8.379 -0.206 RESID 50 (K): N 120.215 120.215 119.973 0.242 RESID 50 (K): HA 4.308 4.308 4.457 -0.149 RESID 50 (K): C 176.950 176.950 176.298 0.652 RESID 50 (K): CA 56.828 56.828 56.327 0.501 RESID 50 (K): CB 33.031 33.031 31.899 1.132 RESID 50 (K): H 8.098 8.098 8.424 -0.326 RESID 51 (G): N 109.286 109.286 113.968 -4.682 RESID 51 (G): C 175.251 175.251 174.289 0.962 RESID 51 (G): CA 45.913 45.913 45.494 0.419 RESID 51 (G): H 8.295 8.295 8.371 -0.076 RESID 52 (V): N 119.528 119.528 123.959 -4.431 RESID 52 (V): HA 3.864 3.864 3.888 -0.024 RESID 52 (V): C 176.372 176.372 177.002 -0.630 RESID 52 (V): CA 64.346 64.346 63.580 0.766 RESID 52 (V): CB 32.230 32.230 31.794 0.435 RESID 52 (V): H 7.940 7.940 8.498 -0.558 RESID 53 (F): N 118.265 118.265 119.634 -1.369 RESID 53 (F): HA 4.593 4.593 4.153 0.440 RESID 53 (F): C 176.441 176.441 178.515 -2.074 RESID 53 (F): CA 58.676 58.676 61.089 -2.413 RESID 53 (F): CB 38.635 38.635 38.356 0.279 RESID 53 (F): H 8.046 8.046 8.307 -0.261 RESID 54 (Q): N 119.441 119.441 118.319 1.122 RESID 54 (Q): HA 4.171 4.171 4.108 0.063 RESID 54 (Q): C 177.166 177.166 178.834 -1.668 RESID 54 (Q): CA 57.549 57.549 58.724 -1.175 RESID 54 (Q): CB 29.499 29.499 28.385 1.114 RESID 54 (Q): H 7.978 7.978 8.303 -0.325 RESID 55 (G): N 107.822 107.822 108.432 -0.610 RESID 55 (G): C 175.294 175.294 175.581 -0.287 RESID 55 (G): CA 46.188 46.188 46.809 -0.621 RESID 55 (G): H 8.120 8.120 8.022 0.098 RESID 56 (V): N 119.174 119.174 122.265 -3.091 RESID 56 (V): HA 3.972 3.972 3.616 0.356 RESID 56 (V): C 176.527 176.527 176.764 -0.237 RESID 56 (V): CA 64.004 64.004 65.462 -1.458 RESID 56 (V): CB 32.192 32.192 31.730 0.462 RESID 56 (V): H 7.774 7.774 7.801 -0.027 RESID 57 (H): N 119.221 119.221 118.627 0.594 RESID 57 (H): HA 4.542 4.542 4.443 0.099 RESID 57 (H): CA 56.973 56.973 58.688 -1.715 RESID 57 (H): CB 29.608 29.608 29.945 -0.337 RESID 57 (H): H 8.201 8.201 8.254 -0.053 RESID 58 (D): HA 4.580 4.580 4.373 0.207 RESID 58 (D): C 177.097 177.097 177.564 -0.467 RESID 58 (D): CA 55.021 55.021 56.363 -1.342 RESID 58 (D): CB 41.236 41.236 41.288 -0.052 RESID 59 (S): N 116.347 116.347 116.628 -0.281 RESID 59 (S): HA 4.372 4.372 4.158 0.214 RESID 59 (S): C 175.087 175.087 175.891 -0.804 RESID 59 (S): CA 59.207 59.207 61.192 -1.985 RESID 59 (S): CB 63.780 63.780 63.163 0.617 RESID 59 (S): H 8.134 8.134 8.387 -0.253 RESID 60 (A): N 125.097 125.097 122.782 2.315 RESID 60 (A): HA 4.253 4.253 4.053 0.200 RESID 60 (A): C 178.192 178.192 178.817 -0.625 RESID 60 (A): CA 53.561 53.561 54.294 -0.733 RESID 60 (A): CB 19.078 19.078 18.673 0.405 RESID 60 (A): H 8.203 8.203 8.041 0.162 RESID 61 (E): N 118.432 118.432 117.180 1.252 RESID 61 (E): HA 4.200 4.200 4.345 -0.145 RESID 61 (E): C 177.036 177.036 176.979 0.057 RESID 61 (E): CA 57.224 57.224 57.008 0.216 RESID 61 (E): CB 30.228 30.228 30.392 -0.164 RESID 61 (E): H 8.095 8.095 7.940 0.155 RESID 62 (K): N 120.770 120.770 118.947 1.823 RESID 62 (K): HA 4.297 4.297 4.359 -0.062 RESID 62 (K): C 177.450 177.450 175.524 1.926 RESID 62 (K): CA 56.826 56.826 55.962 0.864 RESID 62 (K): CB 32.943 32.943 33.867 -0.924 RESID 62 (K): H 7.969 7.969 7.448 0.521 RESID 63 (G): N 108.912 108.912 109.122 -0.210 RESID 63 (G): C 174.432 174.432 173.691 0.741 RESID 63 (G): CA 45.751 45.751 44.671 1.080 RESID 63 (G): H 8.287 8.287 8.237 0.050 RESID 64 (K): N 120.529 120.529 120.667 -0.138 RESID 64 (K): HA 4.298 4.298 4.827 -0.529 RESID 64 (K): C 176.622 176.622 176.053 0.569 RESID 64 (K): CA 56.731 56.731 56.214 0.517 RESID 64 (K): CB 33.117 33.117 33.900 -0.783 RESID 64 (K): H 8.019 8.019 8.439 -0.420 RESID 65 (D): N 120.673 120.673 119.152 1.521 RESID 65 (D): HA 4.580 4.580 5.025 -0.445 RESID 65 (D): C 176.226 176.226 175.482 0.744 RESID 65 (D): CA 54.783 54.783 53.545 1.238 RESID 65 (D): CB 41.172 41.172 42.254 -1.082 RESID 65 (D): H 8.296 8.296 8.424 -0.128 RESID 66 (N): N 118.902 118.902 116.990 1.912 RESID 66 (N): HA 4.690 4.690 5.394 -0.704 RESID 66 (N): C 175.217 175.217 173.618 1.599 RESID 66 (N): CA 53.475 53.475 52.634 0.841 RESID 66 (N): CB 39.117 39.117 40.492 -1.375 RESID 66 (N): H 8.212 8.212 8.698 -0.486 RESID 67 (A): N 124.149 124.149 122.683 1.466 RESID 67 (A): HA 4.300 4.300 5.029 -0.729 RESID 67 (A): C 177.890 177.890 176.784 1.106 RESID 67 (A): CA 53.053 53.053 52.326 0.727 RESID 67 (A): CB 19.427 19.427 21.038 -1.611 RESID 67 (A): H 8.212 8.212 8.629 -0.417 RESID 68 (E): N 119.216 119.216 118.116 1.100 RESID 68 (E): HA 4.271 4.271 4.777 -0.506 RESID 68 (E): C 177.243 177.243 176.940 0.303 RESID 68 (E): CA 56.797 56.797 57.238 -0.441 RESID 68 (E): CB 30.159 30.159 30.960 -0.801 RESID 68 (E): H 8.286 8.286 9.436 -1.150 RESID 69 (G): N 109.637 109.637 109.072 0.565 RESID 69 (G): C 174.371 174.371 173.077 1.294 RESID 69 (G): CA 45.634 45.634 44.681 0.953 RESID 69 (G): H 8.293 8.293 8.094 0.199 RESID 70 (Q): N 119.629 119.629 119.036 0.593 RESID 70 (Q): HA 4.393 4.393 4.621 -0.228 RESID 70 (Q): C 176.502 176.502 175.934 0.568 RESID 70 (Q): CA 56.046 56.046 55.628 0.418 RESID 70 (Q): CB 29.627 29.627 31.523 -1.896 RESID 70 (Q): H 8.201 8.201 8.416 -0.215 RESID 71 (G): N 109.977 109.977 109.533 0.444 RESID 71 (G): C 173.992 173.992 173.501 0.491 RESID 71 (G): CA 45.634 45.634 45.191 0.443 RESID 71 (G): H 8.424 8.424 8.635 -0.211 RESID 72 (E): N 120.532 120.532 121.727 -1.195 RESID 72 (E): HA 4.411 4.411 4.348 0.063 RESID 72 (E): C 176.639 176.639 175.112 1.527 RESID 72 (E): CA 56.618 56.618 56.115 0.503 RESID 72 (E): CB 30.731 30.731 29.716 1.015 RESID 72 (E): H 8.244 8.244 8.809 -0.565 RESID 73 (S): N 117.827 117.827 115.525 2.302 RESID 73 (S): HA 4.589 4.589 4.505 0.084 RESID 73 (S): C 175.475 175.475 173.928 1.547 RESID 73 (S): CA 58.064 58.064 57.651 0.412 RESID 73 (S): CB 64.761 64.761 64.530 0.231 RESID 73 (S): H 8.689 8.689 8.204 0.485 RESID 74 (L): N 124.414 124.414 125.873 -1.459 RESID 74 (L): HA 4.201 4.201 4.087 0.114 RESID 74 (L): C 178.735 178.735 177.764 0.971 RESID 74 (L): CA 57.895 57.895 56.865 1.030 RESID 74 (L): CB 41.934 41.934 41.596 0.338 RESID 74 (L): H 8.514 8.514 8.587 -0.073 RESID 75 (A): N 120.291 120.291 120.216 0.075 RESID 75 (A): HA 3.990 3.990 3.981 0.009 RESID 75 (A): C 179.046 179.046 180.030 -0.984 RESID 75 (A): CA 55.267 55.267 54.941 0.326 RESID 75 (A): CB 18.594 18.594 17.720 0.874 RESID 75 (A): H 8.160 8.160 8.312 -0.152 RESID 76 (D): N 117.288 117.288 117.634 -0.346 RESID 76 (D): HA 4.406 4.406 4.493 -0.087 RESID 76 (D): C 178.476 178.476 178.708 -0.232 RESID 76 (D): CA 57.133 57.133 57.207 -0.074 RESID 76 (D): CB 40.652 40.652 41.015 -0.363 RESID 76 (D): H 7.773 7.773 8.221 -0.448 RESID 77 (Q): N 119.454 119.454 119.132 0.322 RESID 77 (Q): HA 4.162 4.162 4.198 -0.036 RESID 77 (Q): C 178.037 178.037 178.378 -0.341 RESID 77 (Q): CA 58.381 58.381 58.569 -0.188 RESID 77 (Q): CB 29.480 29.480 29.096 0.384 RESID 77 (Q): H 7.994 7.994 7.853 0.141 RESID 78 (A): N 121.577 121.577 122.090 -0.513 RESID 78 (A): HA 4.149 4.149 4.198 -0.049 RESID 78 (A): C 178.977 178.977 179.482 -0.505 RESID 78 (A): CA 55.131 55.131 55.014 0.117 RESID 78 (A): CB 18.655 18.655 18.517 0.138 RESID 78 (A): H 8.498 8.498 8.496 0.002 RESID 79 (R): N 117.138 117.138 119.182 -2.044 RESID 79 (R): HA 4.012 4.012 4.082 -0.070 RESID 79 (R): C 175.449 175.449 177.864 -2.415 RESID 79 (R): CA 59.503 59.503 59.427 0.076 RESID 79 (R): CB 30.146 30.146 30.338 -0.192 RESID 79 (R): H 8.101 8.101 8.027 0.074 RESID 80 (D): N 120.784 120.784 119.289 1.495 RESID 80 (D): HA 4.513 4.513 4.356 0.157 RESID 80 (D): C 178.882 178.882 178.870 0.012 RESID 80 (D): CA 56.876 56.876 57.932 -1.056 RESID 80 (D): CB 40.328 40.328 40.772 -0.444 RESID 80 (D): H 8.000 8.000 8.000 0.000 RESID 81 (Y): N 120.298 120.298 119.448 0.850 RESID 81 (Y): HA 4.431 4.431 4.289 0.142 RESID 81 (Y): C 177.855 177.855 177.923 -0.068 RESID 81 (Y): CA 60.834 60.834 60.945 -0.111 RESID 81 (Y): CB 38.478 38.478 38.598 -0.120 RESID 81 (Y): H 8.127 8.127 7.676 0.451 RESID 82 (M): N 118.452 118.452 118.325 0.127 RESID 82 (M): HA 4.239 4.239 4.116 0.123 RESID 82 (M): C 178.175 178.175 178.989 -0.814 RESID 82 (M): CA 58.757 58.757 58.804 -0.047 RESID 82 (M): CB 32.631 32.631 32.361 0.270 RESID 82 (M): H 8.382 8.382 8.073 0.309 RESID 83 (G): N 106.740 106.740 105.526 1.214 RESID 83 (G): C 176.717 176.717 175.209 1.508 RESID 83 (G): CA 47.331 47.331 47.222 0.109 RESID 83 (G): H 8.308 8.308 8.646 -0.338 RESID 84 (A): N 125.357 125.357 124.107 1.250 RESID 84 (A): HA 4.287 4.287 4.064 0.223 RESID 84 (A): C 180.149 180.149 179.353 0.796 RESID 84 (A): CA 54.648 54.648 55.068 -0.420 RESID 84 (A): CB 18.541 18.541 18.220 0.322 RESID 84 (A): H 7.905 7.905 7.693 0.212 RESID 85 (A): N 121.332 121.332 120.255 1.077 RESID 85 (A): HA 4.025 4.025 4.052 -0.027 RESID 85 (A): C 178.847 178.847 179.713 -0.866 RESID 85 (A): CA 55.283 55.283 55.338 -0.055 RESID 85 (A): CB 18.487 18.487 18.158 0.329 RESID 85 (A): H 8.341 8.341 7.962 0.379 RESID 86 (K): N 116.980 116.980 118.813 -1.833 RESID 86 (K): HA 3.872 3.872 4.031 -0.159 RESID 86 (K): C 178.485 178.485 179.137 -0.652 RESID 86 (K): CA 60.193 60.193 59.058 1.135 RESID 86 (K): CB 32.331 32.331 31.665 0.666 RESID 86 (K): H 8.360 8.360 7.411 0.949 RESID 87 (S): N 113.632 113.632 115.215 -1.583 RESID 87 (S): HA 4.299 4.299 4.106 0.193 RESID 87 (S): C 176.467 176.467 176.674 -0.207 RESID 87 (S): CA 61.614 61.614 62.075 -0.462 RESID 87 (S): CB 63.064 63.064 63.007 0.057 RESID 87 (S): H 7.863 7.863 7.887 -0.024 RESID 88 (K): N 120.925 120.925 121.257 -0.332 RESID 88 (K): HA 4.345 4.345 4.039 0.306 RESID 88 (K): C 178.502 178.502 178.934 -0.432 RESID 88 (K): CA 57.696 57.696 58.648 -0.952 RESID 88 (K): CB 32.011 32.011 32.261 -0.250 RESID 88 (K): H 7.843 7.843 7.930 -0.087 RESID 89 (L): N 119.955 119.955 121.782 -1.827 RESID 89 (L): HA 4.105 4.105 3.939 0.166 RESID 89 (L): C 178.209 178.209 178.504 -0.295 RESID 89 (L): CA 58.197 58.197 57.946 0.251 RESID 89 (L): CB 41.631 41.631 41.578 0.054 RESID 89 (L): H 8.174 8.174 8.478 -0.304 RESID 90 (N): N 117.013 117.013 116.389 0.624 RESID 90 (N): HA 4.393 4.393 4.376 0.017 RESID 90 (N): C 174.164 174.164 177.772 -3.608 RESID 90 (N): CA 57.166 57.166 56.806 0.360 RESID 90 (N): CB 38.952 38.952 38.151 0.801 RESID 90 (N): H 8.223 8.223 8.235 -0.012 RESID 91 (D): N 119.959 119.959 119.296 0.663 RESID 91 (D): HA 4.457 4.457 4.429 0.028 RESID 91 (D): C 178.804 178.804 177.407 1.397 RESID 91 (D): CA 57.438 57.438 56.979 0.459 RESID 91 (D): CB 40.179 40.179 40.854 -0.675 RESID 91 (D): H 8.043 8.043 7.484 0.559 RESID 92 (A): N 123.900 123.900 122.521 1.379 RESID 92 (A): HA 4.203 4.203 4.285 -0.082 RESID 92 (A): C 178.951 178.951 179.624 -0.673 RESID 92 (A): CA 55.537 55.537 54.986 0.551 RESID 92 (A): CB 18.504 18.504 18.765 -0.261 RESID 92 (A): H 8.256 8.256 7.629 0.627 RESID 93 (V): N 118.228 118.228 119.584 -1.356 RESID 93 (V): HA 3.594 3.594 3.558 0.036 RESID 93 (V): C 178.761 178.761 178.122 0.639 RESID 93 (V): CA 67.157 67.157 66.763 0.395 RESID 93 (V): CB 31.795 31.795 30.435 1.360 RESID 93 (V): H 8.449 8.449 8.687 -0.238 RESID 94 (E): N 120.485 120.485 119.432 1.053 RESID 94 (E): HA 4.045 4.045 3.965 0.080 RESID 94 (E): C 179.347 179.347 179.372 -0.025 RESID 94 (E): CA 59.631 59.631 60.092 -0.461 RESID 94 (E): CB 29.531 29.531 29.541 -0.010 RESID 94 (E): H 8.175 8.175 7.865 0.310 RESID 95 (Y): N 120.806 120.806 119.726 1.080 RESID 95 (Y): HA 4.228 4.228 4.296 -0.068 RESID 95 (Y): C 178.407 178.407 177.620 0.787 RESID 95 (Y): CA 61.561 61.561 61.196 0.365 RESID 95 (Y): CB 38.631 38.631 38.614 0.017 RESID 95 (Y): H 8.197 8.197 7.384 0.813 RESID 96 (V): N 118.584 118.584 119.543 -0.959 RESID 96 (V): HA 3.483 3.483 3.653 -0.170 RESID 96 (V): C 177.752 177.752 178.153 -0.401 RESID 96 (V): CA 66.680 66.680 66.204 0.476 RESID 96 (V): CB 32.022 32.022 30.814 1.208 RESID 96 (V): H 8.525 8.525 8.522 0.003 RESID 97 (S): N 114.566 114.566 115.111 -0.545 RESID 97 (S): HA 4.080 4.080 4.183 -0.103 RESID 97 (S): C 176.803 176.803 177.139 -0.336 RESID 97 (S): CA 61.800 61.800 61.873 -0.073 RESID 97 (S): CB 63.258 63.258 62.806 0.452 RESID 97 (S): H 8.642 8.642 8.888 -0.246 RESID 98 (G): N 107.586 107.586 107.005 0.581 RESID 98 (G): C 175.553 175.553 174.749 0.804 RESID 98 (G): CA 46.556 46.556 45.808 0.748 RESID 98 (G): H 7.926 7.926 7.629 0.297 RESID 99 (R): N 119.948 119.948 119.314 0.634 RESID 99 (R): HA 4.203 4.203 4.214 -0.011 RESID 99 (R): C 177.830 177.830 178.237 -0.407 RESID 99 (R): CA 57.129 57.129 57.358 -0.229 RESID 99 (R): CB 30.212 30.212 30.825 -0.613 RESID 99 (R): H 7.611 7.611 7.456 0.155 RESID 100 (V): N 116.709 116.709 117.538 -0.829 RESID 100 (V): HA 3.940 3.940 3.746 0.194 RESID 100 (V): C 176.381 176.381 176.864 -0.483 RESID 100 (V): CA 63.931 63.931 65.410 -1.479 RESID 100 (V): CB 32.331 32.331 31.904 0.427 RESID 100 (V): H 7.906 7.906 8.182 -0.276 RESID 101 (H): N 117.584 117.584 117.163 0.421 RESID 101 (H): HA 4.775 4.775 4.730 0.045 RESID 101 (H): C 175.484 175.484 174.244 1.240 RESID 101 (H): CA 55.862 55.862 55.329 0.533 RESID 101 (H): CB 29.517 29.517 33.198 -3.681 RESID 101 (H): H 8.061 8.061 7.550 0.511 RESID 102 (G): N 109.164 109.164 107.811 1.353 RESID 102 (G): C 174.121 174.121 172.765 1.356 RESID 102 (G): CA 45.719 45.719 45.205 0.515 RESID 102 (G): H 7.990 7.990 8.471 -0.481 RESID 103 (E): N 120.493 120.493 119.346 1.147 RESID 103 (E): HA 4.315 4.315 4.762 -0.447 RESID 103 (E): C 176.467 176.467 174.958 1.509 RESID 103 (E): CA 56.451 56.451 55.757 0.694 RESID 103 (E): CB 30.731 30.731 32.115 -1.384 RESID 103 (E): H 8.320 8.320 8.452 -0.132 RESID 104 (E): N 122.018 122.018 119.749 2.269 RESID 104 (E): HA 4.263 4.263 4.374 -0.111 RESID 104 (E): C 175.820 175.820 174.570 1.250 RESID 104 (E): CA 56.480 56.480 55.884 0.596 RESID 104 (E): CB 30.654 30.654 31.379 -0.725 RESID 104 (E): H 8.358 8.358 8.487 -0.129 RESID 105 (D): N 122.625 122.625 121.964 0.661 RESID 105 (D): HA 4.898 4.898 4.712 0.186 RESID 105 (D): CA 51.728 51.728 53.343 -1.615 RESID 105 (D): CB 41.614 41.614 41.323 0.291 RESID 105 (D): H 8.350 8.350 8.343 0.007 RESID 106 (P): HA 4.466 4.466 4.355 0.111 RESID 106 (P): C 177.605 177.605 176.809 0.796 RESID 106 (P): CA 63.921 63.921 63.593 0.328 RESID 106 (P): CB 32.296 32.296 32.045 0.251 RESID 107 (T): N 111.954 111.954 113.174 -1.220 RESID 107 (T): HA 4.281 4.281 4.032 0.249 RESID 107 (T): C 174.889 174.889 173.641 1.248 RESID 107 (T): CA 62.896 62.896 62.167 0.729 RESID 107 (T): CB 69.593 69.593 68.565 1.028 RESID 107 (T): H 8.355 8.355 7.829 0.526 RESID 108 (K): N 123.177 123.177 122.020 1.157 RESID 108 (K): HA 4.355 4.355 4.411 -0.056 RESID 108 (K): C 175.406 175.406 175.769 -0.363 RESID 108 (K): CA 56.252 56.252 55.602 0.650 RESID 108 (K): CB 32.964 32.964 33.744 -0.780 RESID 108 (K): H 7.739 7.739 8.355 -0.616 N HA C CA CB H RESID 3 (D): ----- -0.665 0.907 1.255 -1.787 ----- RESID 4 (A): 1.618 -0.203 -0.130 -0.129 0.443 -0.547 RESID 5 (G): -0.262 ----- 0.191 0.841 ----- 0.152 RESID 6 (R): 1.543 0.368 1.065 -0.633 0.135 -0.275 RESID 7 (K): 4.423 0.214 -0.186 -0.024 0.411 -0.176 RESID 8 (G): -0.145 ----- -0.586 -0.307 ----- -0.303 RESID 9 (F): -2.924 -0.310 -0.085 1.723 0.298 0.041 RESID 10 (G): -0.088 ----- -0.526 -0.679 ----- 0.132 RESID 11 (E): -0.627 0.050 -4.134 -1.207 0.438 -0.720 RESID 12 (K): 0.440 0.092 -0.483 -0.754 0.104 0.308 RESID 13 (A): -1.061 -0.068 -1.287 -0.609 0.597 -0.405 RESID 14 (S): -1.309 -0.059 -0.814 -0.223 0.266 -0.184 RESID 15 (E): -0.780 0.004 -0.344 -0.625 0.243 0.280 RESID 16 (A): -1.422 0.134 -1.405 -1.020 0.386 -0.355 RESID 17 (L): 0.260 0.216 -1.395 -2.112 0.966 0.058 RESID 18 (K): 1.020 0.163 ----- -0.880 0.106 0.199 RESID 19 (P): ----- -0.004 0.665 1.295 0.251 ----- RESID 20 (D): -0.009 0.056 0.221 -0.282 0.006 -0.074 RESID 21 (S): 1.499 -0.092 0.749 1.297 -0.389 -0.108 RESID 22 (Q): 1.718 -0.222 0.678 2.360 -0.530 0.175 RESID 23 (K): -1.436 0.088 0.516 -0.311 3.332 -0.549 RESID 24 (S): 1.368 -0.250 1.274 1.115 -0.751 0.340 RESID 25 (Y): -1.262 0.231 0.234 -0.131 0.500 -0.725 RESID 26 (A): 0.602 0.099 -0.842 0.209 0.445 -0.337 RESID 27 (E): -0.912 -0.091 -0.078 0.353 -0.064 -0.033 RESID 28 (Q): -1.013 0.243 0.217 0.028 0.943 0.276 RESID 29 (G): 1.059 ----- -1.171 0.903 ----- 0.314 RESID 30 (K): -0.620 0.100 0.334 0.290 0.129 0.938 RESID 31 (E): 0.955 0.026 -1.053 0.423 -0.013 -0.048 RESID 32 (Y): -0.691 0.092 0.471 -0.133 0.223 0.380 RESID 33 (I): -1.104 0.126 -0.490 -0.893 0.638 0.043 RESID 34 (T): -1.464 -0.023 0.179 -1.085 0.255 0.192 RESID 35 (D): 0.814 0.121 -0.034 0.558 1.251 -0.014 RESID 36 (K): -2.951 0.097 -0.706 -2.028 -0.369 0.373 RESID 37 (A): 0.328 -0.105 -1.053 0.367 0.273 0.277 RESID 38 (D): -2.203 -0.108 -0.110 -0.037 0.091 0.434 RESID 39 (K): -1.969 0.081 -0.438 -1.397 0.024 0.041 RESID 40 (V): -2.716 0.219 -0.421 -1.551 0.476 -0.246 RESID 41 (A): 1.710 -0.105 -0.615 -0.132 0.286 0.622 RESID 42 (G): -1.489 ----- -1.138 -0.413 ----- -0.228 RESID 43 (K): -0.412 0.203 -0.421 -0.137 0.828 -0.269 RESID 44 (V): -3.014 -0.008 0.396 1.678 -0.323 0.496 RESID 45 (Q): -0.812 0.486 ----- -1.879 1.353 -0.456 RESID 46 (P): ----- -0.158 0.313 1.167 -0.172 ----- RESID 47 (E): 0.250 -0.141 0.857 1.375 0.674 -0.002 RESID 48 (D): 1.508 0.247 0.336 -0.195 0.532 0.178 RESID 49 (N): -1.556 0.092 0.017 -0.096 0.011 -0.206 RESID 50 (K): 0.242 -0.149 0.652 0.501 1.132 -0.326 RESID 51 (G): -4.682 ----- 0.962 0.419 ----- -0.076 RESID 52 (V): -4.431 -0.024 -0.630 0.766 0.435 -0.558 RESID 53 (F): -1.369 0.440 -2.074 -2.413 0.279 -0.261 RESID 54 (Q): 1.122 0.063 -1.668 -1.175 1.114 -0.325 RESID 55 (G): -0.610 ----- -0.287 -0.621 ----- 0.098 RESID 56 (V): -3.091 0.356 -0.237 -1.458 0.462 -0.027 RESID 57 (H): 0.594 0.099 ----- -1.715 -0.337 -0.053 RESID 58 (D): ----- 0.207 -0.467 -1.342 -0.052 ----- RESID 59 (S): -0.281 0.214 -0.804 -1.985 0.617 -0.253 RESID 60 (A): 2.315 0.200 -0.625 -0.733 0.405 0.162 RESID 61 (E): 1.252 -0.145 0.057 0.216 -0.164 0.155 RESID 62 (K): 1.823 -0.062 1.926 0.864 -0.924 0.521 RESID 63 (G): -0.210 ----- 0.741 1.080 ----- 0.050 RESID 64 (K): -0.138 -0.529 0.569 0.517 -0.783 -0.420 RESID 65 (D): 1.521 -0.445 0.744 1.238 -1.082 -0.128 RESID 66 (N): 1.912 -0.704 1.599 0.841 -1.375 -0.486 RESID 67 (A): 1.466 -0.729 1.106 0.727 -1.611 -0.417 RESID 68 (E): 1.100 -0.506 0.303 -0.441 -0.801 -1.150 RESID 69 (G): 0.565 ----- 1.294 0.953 ----- 0.199 RESID 70 (Q): 0.593 -0.228 0.568 0.418 -1.896 -0.215 RESID 71 (G): 0.444 ----- 0.491 0.443 ----- -0.211 RESID 72 (E): -1.195 0.063 1.527 0.503 1.015 -0.565 RESID 73 (S): 2.302 0.084 1.547 0.412 0.231 0.485 RESID 74 (L): -1.459 0.114 0.971 1.030 0.338 -0.073 RESID 75 (A): 0.075 0.009 -0.984 0.326 0.874 -0.152 RESID 76 (D): -0.346 -0.087 -0.232 -0.074 -0.363 -0.448 RESID 77 (Q): 0.322 -0.036 -0.341 -0.188 0.384 0.141 RESID 78 (A): -0.513 -0.049 -0.505 0.117 0.138 0.002 RESID 79 (R): -2.044 -0.070 -2.415 0.076 -0.192 0.074 RESID 80 (D): 1.495 0.157 0.012 -1.056 -0.444 0.000 RESID 81 (Y): 0.850 0.142 -0.068 -0.111 -0.120 0.451 RESID 82 (M): 0.127 0.123 -0.814 -0.047 0.270 0.309 RESID 83 (G): 1.214 ----- 1.508 0.109 ----- -0.338 RESID 84 (A): 1.250 0.223 0.796 -0.420 0.322 0.212 RESID 85 (A): 1.077 -0.027 -0.866 -0.055 0.329 0.379 RESID 86 (K): -1.833 -0.159 -0.652 1.135 0.666 0.949 RESID 87 (S): -1.583 0.193 -0.207 -0.462 0.057 -0.024 RESID 88 (K): -0.332 0.306 -0.432 -0.952 -0.250 -0.087 RESID 89 (L): -1.827 0.166 -0.295 0.251 0.054 -0.304 RESID 90 (N): 0.624 0.017 -3.608 0.360 0.801 -0.012 RESID 91 (D): 0.663 0.028 1.397 0.459 -0.675 0.559 RESID 92 (A): 1.379 -0.082 -0.673 0.551 -0.261 0.627 RESID 93 (V): -1.356 0.036 0.639 0.395 1.360 -0.238 RESID 94 (E): 1.053 0.080 -0.025 -0.461 -0.010 0.310 RESID 95 (Y): 1.080 -0.068 0.787 0.365 0.017 0.813 RESID 96 (V): -0.959 -0.170 -0.401 0.476 1.208 0.003 RESID 97 (S): -0.545 -0.103 -0.336 -0.073 0.452 -0.246 RESID 98 (G): 0.581 ----- 0.804 0.748 ----- 0.297 RESID 99 (R): 0.634 -0.011 -0.407 -0.229 -0.613 0.155 RESID 100 (V): -0.829 0.194 -0.483 -1.479 0.427 -0.276 RESID 101 (H): 0.421 0.045 1.240 0.533 -3.681 0.511 RESID 102 (G): 1.353 ----- 1.356 0.515 ----- -0.481 RESID 103 (E): 1.147 -0.447 1.509 0.694 -1.384 -0.132 RESID 104 (E): 2.269 -0.111 1.250 0.596 -0.725 -0.129 RESID 105 (D): 0.661 0.186 ----- -1.615 0.291 0.007 RESID 106 (P): ----- 0.111 0.796 0.328 0.251 ----- RESID 107 (T): -1.220 0.249 1.248 0.729 1.028 0.526 RESID 108 (K): 1.157 -0.056 -0.363 0.650 -0.780 -0.616 DATA CS_STAT_INFO N RMS: 1.515 ppm Count: 101 Average Difference: 0.072 +/- 1.521 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 120 Average Difference: -0.029 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 102 Average Difference: 0.028 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 0.912 ppm Count: 107 Average Difference: 0.010 +/- 0.916 ppm DATA CS_STAT_INFO CB RMS: 0.846 ppm Count: 94 Average Difference: -0.085 +/- 0.846 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 101 Average Difference: 0.010 +/- 0.372 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 4.523 0.023 RESID 2 (S): CA 58.499 58.499 59.224 -0.725 RESID 2 (S): CB 64.011 64.011 63.626 0.386 RESID 3 (D): HA 4.602 4.602 4.494 0.108 RESID 3 (D): C 176.010 176.010 174.725 1.285 RESID 3 (D): CA 54.736 54.736 54.872 -0.136 RESID 3 (D): CB 41.269 41.269 40.123 1.146 RESID 4 (A): N 123.253 123.253 124.040 -0.787 RESID 4 (A): HA 4.326 4.326 4.481 -0.155 RESID 4 (A): C 178.097 178.097 176.708 1.389 RESID 4 (A): CA 52.847 52.847 51.907 0.940 RESID 4 (A): CB 19.323 19.323 21.118 -1.795 RESID 4 (A): H 8.095 8.095 7.982 0.113 RESID 5 (G): N 107.651 107.651 109.759 -2.108 RESID 5 (G): C 174.828 174.828 174.403 0.425 RESID 5 (G): CA 45.448 45.448 44.452 0.996 RESID 5 (G): H 8.167 8.167 8.328 -0.161 RESID 6 (R): N 120.230 120.230 118.535 1.695 RESID 6 (R): HA 4.349 4.349 4.093 0.256 RESID 6 (R): C 176.562 176.562 175.486 1.076 RESID 6 (R): CA 56.399 56.399 58.436 -2.037 RESID 6 (R): CB 30.831 30.831 29.233 1.598 RESID 6 (R): H 8.060 8.060 8.693 -0.633 RESID 7 (K): N 121.076 121.076 117.654 3.422 RESID 7 (K): HA 4.257 4.257 4.470 -0.213 RESID 7 (K): C 177.010 177.010 176.559 0.451 RESID 7 (K): CA 56.920 56.920 56.271 0.649 RESID 7 (K): CB 32.831 32.831 34.091 -1.260 RESID 7 (K): H 8.181 8.181 7.525 0.656 RESID 8 (G): N 108.196 108.196 112.710 -4.514 RESID 8 (G): C 174.828 174.828 175.535 -0.707 RESID 8 (G): CA 45.829 45.829 46.779 -0.950 RESID 8 (G): H 8.141 8.141 8.912 -0.771 RESID 9 (F): N 120.374 120.374 122.321 -1.947 RESID 9 (F): HA 4.392 4.392 4.753 -0.361 RESID 9 (F): C 176.898 176.898 176.920 -0.022 RESID 9 (F): CA 59.980 59.980 58.711 1.269 RESID 9 (F): CB 39.553 39.553 39.086 0.467 RESID 9 (F): H 8.072 8.072 8.342 -0.270 RESID 10 (G): N 107.944 107.944 108.257 -0.313 RESID 10 (G): C 175.441 175.441 175.654 -0.213 RESID 10 (G): CA 46.822 46.822 47.108 -0.286 RESID 10 (G): H 8.431 8.431 8.449 -0.018 RESID 11 (E): N 121.098 121.098 120.989 0.109 RESID 11 (E): HA 4.100 4.100 4.041 0.059 RESID 11 (E): C 175.234 175.234 179.015 -3.781 RESID 11 (E): CA 58.971 58.971 59.433 -0.462 RESID 11 (E): CB 29.898 29.898 29.096 0.801 RESID 11 (E): H 8.003 8.003 8.883 -0.880 RESID 12 (K): N 119.103 119.103 119.039 0.064 RESID 12 (K): HA 4.144 4.144 4.171 -0.027 RESID 12 (K): C 178.520 178.520 178.704 -0.184 RESID 12 (K): CA 58.337 58.337 57.627 0.710 RESID 12 (K): CB 32.394 32.394 31.784 0.610 RESID 12 (K): H 7.930 7.930 7.644 0.286 RESID 13 (A): N 121.534 121.534 122.914 -1.380 RESID 13 (A): HA 4.011 4.011 3.909 0.102 RESID 13 (A): C 178.364 178.364 179.827 -1.463 RESID 13 (A): CA 54.728 54.728 55.254 -0.526 RESID 13 (A): CB 18.460 18.460 17.850 0.610 RESID 13 (A): H 8.216 8.216 8.319 -0.103 RESID 14 (S): N 111.263 111.263 112.228 -0.965 RESID 14 (S): HA 4.114 4.114 4.130 -0.016 RESID 14 (S): C 176.148 176.148 176.920 -0.772 RESID 14 (S): CA 61.159 61.159 61.713 -0.554 RESID 14 (S): CB 63.250 63.250 63.066 0.184 RESID 14 (S): H 8.000 8.000 8.166 -0.166 RESID 15 (E): N 119.902 119.902 120.809 -0.907 RESID 15 (E): HA 4.166 4.166 4.132 0.034 RESID 15 (E): C 177.493 177.493 178.025 -0.532 RESID 15 (E): CA 58.013 58.013 58.716 -0.703 RESID 15 (E): CB 29.941 29.941 29.648 0.294 RESID 15 (E): H 7.724 7.724 7.430 0.294 RESID 16 (A): N 120.687 120.687 121.815 -1.128 RESID 16 (A): HA 4.261 4.261 4.040 0.221 RESID 16 (A): C 177.933 177.933 179.172 -1.239 RESID 16 (A): CA 53.775 53.775 54.807 -1.032 RESID 16 (A): CB 19.544 19.544 19.053 0.491 RESID 16 (A): H 7.726 7.726 8.183 -0.457 RESID 17 (L): N 116.559 116.559 115.624 0.935 RESID 17 (L): HA 4.359 4.359 4.345 0.014 RESID 17 (L): C 176.277 176.277 177.457 -1.180 RESID 17 (L): CA 54.934 54.934 56.413 -1.479 RESID 17 (L): CB 42.564 42.564 41.677 0.887 RESID 17 (L): H 7.634 7.634 7.565 0.069 RESID 18 (K): N 120.269 120.269 120.110 0.159 RESID 18 (K): HA 4.567 4.567 4.207 0.360 RESID 18 (K): CA 54.489 54.489 55.746 -1.258 RESID 18 (K): CB 32.520 32.520 31.985 0.535 RESID 18 (K): H 7.761 7.761 7.583 0.178 RESID 19 (P): HA 4.443 4.443 4.434 0.009 RESID 19 (P): C 176.984 176.984 176.167 0.817 RESID 19 (P): CA 63.833 63.833 62.798 1.035 RESID 19 (P): CB 32.247 32.247 32.049 0.198 RESID 20 (D): N 119.103 119.103 119.204 -0.101 RESID 20 (D): HA 4.602 4.602 4.512 0.090 RESID 20 (D): C 176.639 176.639 176.185 0.454 RESID 20 (D): CA 54.497 54.497 55.828 -1.331 RESID 20 (D): CB 41.231 41.231 41.283 -0.052 RESID 20 (D): H 8.383 8.383 8.439 -0.056 RESID 21 (S): N 115.970 115.970 114.544 1.426 RESID 21 (S): HA 4.376 4.376 4.553 -0.177 RESID 21 (S): C 174.889 174.889 173.441 1.448 RESID 21 (S): CA 59.093 59.093 57.531 1.562 RESID 21 (S): CB 63.860 63.860 64.888 -1.028 RESID 21 (S): H 8.054 8.054 8.079 -0.025 RESID 22 (Q): N 120.766 120.766 120.019 0.747 RESID 22 (Q): HA 4.278 4.278 4.291 -0.013 RESID 22 (Q): C 175.984 175.984 175.628 0.356 RESID 22 (Q): CA 56.739 56.739 55.866 0.873 RESID 22 (Q): CB 29.191 29.191 29.132 0.059 RESID 22 (Q): H 8.452 8.452 8.171 0.281 RESID 23 (K): N 120.410 120.410 121.244 -0.834 RESID 23 (K): HA 4.337 4.337 4.137 0.200 RESID 23 (K): C 176.191 176.191 178.359 -2.168 RESID 23 (K): CA 56.208 56.208 56.902 -0.694 RESID 23 (K): CB 33.736 33.736 32.442 1.294 RESID 23 (K): H 7.935 7.935 8.370 -0.435 RESID 24 (S): N 117.302 117.302 121.260 -3.958 RESID 24 (S): HA 4.492 4.492 4.397 0.095 RESID 24 (S): C 175.717 175.717 176.038 -0.321 RESID 24 (S): CA 58.145 58.145 59.290 -1.145 RESID 24 (S): CB 63.815 63.815 63.263 0.552 RESID 24 (S): H 8.365 8.365 9.016 -0.651 RESID 25 (Y): N 121.904 121.904 121.428 0.476 RESID 25 (Y): HA 4.382 4.382 4.128 0.254 RESID 25 (Y): C 177.752 177.752 177.087 0.665 RESID 25 (Y): CA 60.945 60.945 60.049 0.896 RESID 25 (Y): CB 37.821 37.821 37.791 0.030 RESID 25 (Y): H 8.205 8.205 8.331 -0.126 RESID 26 (A): N 121.123 121.123 121.084 0.039 RESID 26 (A): HA 4.057 4.057 3.927 0.130 RESID 26 (A): C 179.037 179.037 179.950 -0.913 RESID 26 (A): CA 55.537 55.537 55.407 0.130 RESID 26 (A): CB 18.474 18.474 18.097 0.377 RESID 26 (A): H 8.233 8.233 7.827 0.406 RESID 27 (E): N 117.313 117.313 118.028 -0.715 RESID 27 (E): HA 4.017 4.017 3.947 0.070 RESID 27 (E): C 179.166 179.166 179.040 0.126 RESID 27 (E): CA 59.478 59.478 59.065 0.413 RESID 27 (E): CB 29.866 29.866 29.759 0.107 RESID 27 (E): H 7.922 7.922 7.919 0.003 RESID 28 (Q): N 118.602 118.602 119.035 -0.433 RESID 28 (Q): HA 4.188 4.188 3.909 0.279 RESID 28 (Q): C 179.132 179.132 178.858 0.274 RESID 28 (Q): CA 58.845 58.845 58.736 0.109 RESID 28 (Q): CB 29.382 29.382 28.451 0.931 RESID 28 (Q): H 8.179 8.179 7.695 0.484 RESID 29 (G): N 107.984 107.984 106.930 1.054 RESID 29 (G): C 174.518 174.518 175.684 -1.166 RESID 29 (G): CA 47.586 47.586 46.679 0.907 RESID 29 (G): H 8.804 8.804 8.537 0.267 RESID 30 (K): N 121.339 121.339 122.208 -0.869 RESID 30 (K): HA 3.961 3.961 3.879 0.082 RESID 30 (K): C 178.925 178.925 178.749 0.176 RESID 30 (K): CA 60.400 60.400 59.916 0.484 RESID 30 (K): CB 32.427 32.427 32.334 0.093 RESID 30 (K): H 8.406 8.406 7.392 1.014 RESID 31 (E): N 119.880 119.880 119.339 0.541 RESID 31 (E): HA 4.040 4.040 4.110 -0.070 RESID 31 (E): C 177.761 177.761 178.727 -0.966 RESID 31 (E): CA 59.531 59.531 58.551 0.980 RESID 31 (E): CB 29.531 29.531 29.114 0.417 RESID 31 (E): H 8.090 8.090 8.216 -0.126 RESID 32 (Y): N 119.786 119.786 120.442 -0.656 RESID 32 (Y): HA 4.271 4.271 4.126 0.145 RESID 32 (Y): C 178.054 178.054 177.847 0.207 RESID 32 (Y): CA 61.720 61.720 62.007 -0.287 RESID 32 (Y): CB 38.931 38.931 38.480 0.451 RESID 32 (Y): H 8.052 8.052 7.670 0.382 RESID 33 (I): N 116.856 116.856 118.274 -1.418 RESID 33 (I): HA 3.792 3.792 3.651 0.141 RESID 33 (I): C 177.519 177.519 178.082 -0.563 RESID 33 (I): CA 64.019 64.019 65.789 -1.770 RESID 33 (I): CB 38.111 38.111 37.797 0.314 RESID 33 (I): H 8.249 8.249 8.000 0.249 RESID 34 (T): N 114.203 114.203 114.163 0.040 RESID 34 (T): HA 3.934 3.934 3.804 0.130 RESID 34 (T): C 176.579 176.579 176.805 -0.226 RESID 34 (T): CA 66.459 66.459 66.603 -0.144 RESID 34 (T): CB 68.845 68.845 67.957 0.888 RESID 34 (T): H 8.254 8.254 7.861 0.393 RESID 35 (D): N 121.116 121.116 121.219 -0.103 RESID 35 (D): HA 4.496 4.496 4.341 0.155 RESID 35 (D): C 177.933 177.933 178.523 -0.590 RESID 35 (D): CA 57.062 57.062 57.504 -0.442 RESID 35 (D): CB 41.828 41.828 40.671 1.157 RESID 35 (D): H 7.880 7.880 8.210 -0.330 RESID 36 (K): N 116.457 116.457 118.915 -2.458 RESID 36 (K): HA 4.157 4.157 4.067 0.090 RESID 36 (K): C 177.968 177.968 178.646 -0.678 RESID 36 (K): CA 56.871 56.871 58.749 -1.878 RESID 36 (K): CB 31.913 31.913 32.317 -0.404 RESID 36 (K): H 7.677 7.677 7.651 0.026 RESID 37 (A): N 121.588 121.588 121.931 -0.343 RESID 37 (A): HA 4.005 4.005 4.115 -0.110 RESID 37 (A): C 178.795 178.795 179.924 -1.129 RESID 37 (A): CA 55.331 55.331 54.976 0.355 RESID 37 (A): CB 18.474 18.474 18.164 0.310 RESID 37 (A): H 8.296 8.296 8.283 0.013 RESID 38 (D): N 116.490 116.490 118.927 -2.437 RESID 38 (D): HA 4.409 4.409 4.485 -0.076 RESID 38 (D): C 178.347 178.347 178.485 -0.138 RESID 38 (D): CA 56.729 56.729 57.296 -0.567 RESID 38 (D): CB 41.048 41.048 41.045 0.003 RESID 38 (D): H 8.046 8.046 8.184 -0.138 RESID 39 (K): N 118.627 118.627 120.649 -2.022 RESID 39 (K): HA 4.148 4.148 4.079 0.069 RESID 39 (K): C 178.588 178.588 178.999 -0.411 RESID 39 (K): CA 58.226 58.226 59.531 -1.305 RESID 39 (K): CB 32.657 32.657 32.574 0.083 RESID 39 (K): H 7.757 7.757 7.673 0.084 RESID 40 (V): N 116.146 116.146 119.146 -3.000 RESID 40 (V): HA 3.909 3.909 3.752 0.157 RESID 40 (V): C 176.683 176.683 176.882 -0.199 RESID 40 (V): CA 64.408 64.408 65.163 -0.755 RESID 40 (V): CB 32.334 32.334 31.296 1.038 RESID 40 (V): H 7.792 7.792 7.960 -0.168 RESID 41 (A): N 122.561 122.561 120.816 1.745 RESID 41 (A): HA 4.123 4.123 4.251 -0.128 RESID 41 (A): C 179.106 179.106 180.216 -1.110 RESID 41 (A): CA 54.529 54.529 54.532 -0.003 RESID 41 (A): CB 18.601 18.601 18.872 -0.271 RESID 41 (A): H 8.094 8.094 7.423 0.671 RESID 42 (G): N 105.072 105.072 106.925 -1.853 RESID 42 (G): C 174.941 174.941 175.970 -1.029 RESID 42 (G): CA 46.027 46.027 46.707 -0.680 RESID 42 (G): H 8.044 8.044 8.336 -0.292 RESID 43 (K): N 119.123 119.123 118.761 0.362 RESID 43 (K): HA 4.341 4.341 4.128 0.213 RESID 43 (K): C 176.631 176.631 177.014 -0.383 RESID 43 (K): CA 56.797 56.797 56.482 0.315 RESID 43 (K): CB 33.396 33.396 32.353 1.043 RESID 43 (K): H 7.834 7.834 8.097 -0.263 RESID 44 (V): N 116.413 116.413 120.770 -4.357 RESID 44 (V): HA 4.146 4.146 3.928 0.218 RESID 44 (V): C 175.018 175.018 175.792 -0.774 RESID 44 (V): CA 62.331 62.331 63.022 -0.690 RESID 44 (V): CB 32.641 32.641 31.924 0.717 RESID 44 (V): H 7.650 7.650 7.462 0.188 RESID 45 (Q): N 122.078 122.078 126.150 -4.072 RESID 45 (Q): HA 4.659 4.659 4.656 0.003 RESID 45 (Q): CA 53.664 53.664 53.488 0.176 RESID 45 (Q): CB 29.329 29.329 28.572 0.757 RESID 45 (Q): H 8.154 8.154 8.356 -0.202 RESID 46 (P): HA 4.433 4.433 4.476 -0.043 RESID 46 (P): C 177.329 177.329 177.391 -0.062 RESID 46 (P): CA 63.754 63.754 62.352 1.402 RESID 46 (P): CB 32.231 32.231 32.351 -0.120 RESID 47 (E): N 119.456 119.456 119.192 0.264 RESID 47 (E): HA 4.211 4.211 4.083 0.128 RESID 47 (E): C 176.484 176.484 177.162 -0.678 RESID 47 (E): CA 57.468 57.468 58.683 -1.215 RESID 47 (E): CB 30.329 30.329 29.419 0.910 RESID 47 (E): H 8.491 8.491 8.399 0.092 RESID 48 (D): N 119.108 119.108 116.821 2.287 RESID 48 (D): HA 4.585 4.585 4.710 -0.125 RESID 48 (D): C 175.863 175.863 174.636 1.227 RESID 48 (D): CA 54.579 54.579 53.358 1.221 RESID 48 (D): CB 41.131 41.131 40.944 0.187 RESID 48 (D): H 8.137 8.137 8.181 -0.044 RESID 49 (N): N 117.714 117.714 117.618 0.096 RESID 49 (N): HA 4.665 4.665 4.444 0.221 RESID 49 (N): C 174.975 174.975 173.807 1.168 RESID 49 (N): CA 53.728 53.728 53.988 -0.260 RESID 49 (N): CB 39.131 39.131 38.505 0.626 RESID 49 (N): H 8.173 8.173 8.255 -0.082 RESID 50 (K): N 120.215 120.215 122.218 -2.003 RESID 50 (K): HA 4.308 4.308 4.631 -0.323 RESID 50 (K): C 176.950 176.950 175.815 1.135 RESID 50 (K): CA 56.828 56.828 56.027 0.801 RESID 50 (K): CB 33.031 33.031 32.669 0.362 RESID 50 (K): H 8.098 8.098 8.285 -0.187 RESID 51 (G): N 109.286 109.286 111.533 -2.247 RESID 51 (G): C 175.251 175.251 174.733 0.518 RESID 51 (G): CA 45.913 45.913 45.517 0.396 RESID 51 (G): H 8.295 8.295 8.646 -0.351 RESID 52 (V): N 119.528 119.528 120.676 -1.148 RESID 52 (V): HA 3.864 3.864 3.635 0.229 RESID 52 (V): C 176.372 176.372 177.010 -0.638 RESID 52 (V): CA 64.346 64.346 64.443 -0.097 RESID 52 (V): CB 32.230 32.230 32.080 0.151 RESID 52 (V): H 7.940 7.940 7.959 -0.019 RESID 53 (F): N 118.265 118.265 118.937 -0.672 RESID 53 (F): HA 4.593 4.593 4.411 0.182 RESID 53 (F): C 176.441 176.441 177.863 -1.422 RESID 53 (F): CA 58.676 58.676 60.035 -1.359 RESID 53 (F): CB 38.635 38.635 38.688 -0.053 RESID 53 (F): H 8.046 8.046 8.169 -0.123 RESID 54 (Q): N 119.441 119.441 119.538 -0.097 RESID 54 (Q): HA 4.171 4.171 4.014 0.157 RESID 54 (Q): C 177.166 177.166 178.300 -1.134 RESID 54 (Q): CA 57.549 57.549 59.201 -1.652 RESID 54 (Q): CB 29.499 29.499 28.461 1.038 RESID 54 (Q): H 7.978 7.978 7.916 0.062 RESID 55 (G): N 107.822 107.822 107.938 -0.116 RESID 55 (G): C 175.294 175.294 176.141 -0.847 RESID 55 (G): CA 46.188 46.188 46.630 -0.442 RESID 55 (G): H 8.120 8.120 7.828 0.292 RESID 56 (V): N 119.174 119.174 122.431 -3.257 RESID 56 (V): HA 3.972 3.972 3.621 0.351 RESID 56 (V): C 176.527 176.527 177.065 -0.538 RESID 56 (V): CA 64.004 64.004 64.931 -0.927 RESID 56 (V): CB 32.192 32.192 31.639 0.553 RESID 56 (V): H 7.774 7.774 7.830 -0.056 RESID 57 (H): N 119.221 119.221 120.011 -0.790 RESID 57 (H): HA 4.542 4.542 4.372 0.170 RESID 57 (H): CA 56.973 56.973 59.197 -2.224 RESID 57 (H): CB 29.608 29.608 29.783 -0.175 RESID 57 (H): H 8.201 8.201 8.499 -0.298 RESID 58 (D): HA 4.580 4.580 4.298 0.282 RESID 58 (D): C 177.097 177.097 177.556 -0.459 RESID 58 (D): CA 55.021 55.021 56.822 -1.801 RESID 58 (D): CB 41.236 41.236 40.587 0.649 RESID 59 (S): N 116.347 116.347 114.335 2.012 RESID 59 (S): HA 4.372 4.372 4.206 0.166 RESID 59 (S): C 175.087 175.087 175.816 -0.729 RESID 59 (S): CA 59.207 59.207 60.282 -1.075 RESID 59 (S): CB 63.780 63.780 63.341 0.439 RESID 59 (S): H 8.134 8.134 7.488 0.646 RESID 60 (A): N 125.097 125.097 123.656 1.441 RESID 60 (A): HA 4.253 4.253 4.059 0.194 RESID 60 (A): C 178.192 178.192 179.291 -1.099 RESID 60 (A): CA 53.561 53.561 54.132 -0.571 RESID 60 (A): CB 19.078 19.078 18.520 0.558 RESID 60 (A): H 8.203 8.203 7.473 0.730 RESID 61 (E): N 118.432 118.432 118.492 -0.060 RESID 61 (E): HA 4.200 4.200 4.043 0.157 RESID 61 (E): C 177.036 177.036 177.533 -0.497 RESID 61 (E): CA 57.224 57.224 58.293 -1.069 RESID 61 (E): CB 30.228 30.228 29.501 0.727 RESID 61 (E): H 8.095 8.095 7.873 0.222 RESID 62 (K): N 120.770 120.770 117.564 3.206 RESID 62 (K): HA 4.297 4.297 4.406 -0.109 RESID 62 (K): C 177.450 177.450 175.953 1.497 RESID 62 (K): CA 56.826 56.826 55.546 1.280 RESID 62 (K): CB 32.943 32.943 34.267 -1.324 RESID 62 (K): H 7.969 7.969 8.199 -0.230 RESID 63 (G): N 108.912 108.912 107.288 1.624 RESID 63 (G): C 174.432 174.432 173.671 0.761 RESID 63 (G): CA 45.751 45.751 45.133 0.618 RESID 63 (G): H 8.287 8.287 8.436 -0.149 RESID 64 (K): N 120.529 120.529 120.906 -0.377 RESID 64 (K): HA 4.298 4.298 4.615 -0.317 RESID 64 (K): C 176.622 176.622 174.507 2.115 RESID 64 (K): CA 56.731 56.731 55.508 1.223 RESID 64 (K): CB 33.117 33.117 34.186 -1.069 RESID 64 (K): H 8.019 8.019 7.816 0.203 RESID 65 (D): N 120.673 120.673 119.630 1.043 RESID 65 (D): HA 4.580 4.580 4.812 -0.232 RESID 65 (D): C 176.226 176.226 174.709 1.517 RESID 65 (D): CA 54.783 54.783 53.735 1.048 RESID 65 (D): CB 41.172 41.172 42.194 -1.022 RESID 65 (D): H 8.296 8.296 8.202 0.094 RESID 66 (N): N 118.902 118.902 119.972 -1.070 RESID 66 (N): HA 4.690 4.690 5.418 -0.728 RESID 66 (N): C 175.217 175.217 174.332 0.885 RESID 66 (N): CA 53.475 53.475 52.381 1.094 RESID 66 (N): CB 39.117 39.117 40.337 -1.220 RESID 66 (N): H 8.212 8.212 8.672 -0.460 RESID 67 (A): N 124.149 124.149 123.886 0.263 RESID 67 (A): HA 4.300 4.300 4.419 -0.119 RESID 67 (A): C 177.890 177.890 176.508 1.382 RESID 67 (A): CA 53.053 53.053 52.784 0.269 RESID 67 (A): CB 19.427 19.427 19.761 -0.334 RESID 67 (A): H 8.212 8.212 8.229 -0.017 RESID 68 (E): N 119.216 119.216 118.753 0.463 RESID 68 (E): HA 4.271 4.271 4.317 -0.046 RESID 68 (E): C 177.243 177.243 175.866 1.377 RESID 68 (E): CA 56.797 56.797 55.825 0.972 RESID 68 (E): CB 30.159 30.159 30.233 -0.074 RESID 68 (E): H 8.286 8.286 8.387 -0.101 RESID 69 (G): N 109.637 109.637 110.046 -0.409 RESID 69 (G): C 174.371 174.371 173.464 0.907 RESID 69 (G): CA 45.634 45.634 45.432 0.202 RESID 69 (G): H 8.293 8.293 8.033 0.260 RESID 70 (Q): N 119.629 119.629 119.747 -0.118 RESID 70 (Q): HA 4.393 4.393 4.362 0.031 RESID 70 (Q): C 176.502 176.502 175.091 1.411 RESID 70 (Q): CA 56.046 56.046 56.220 -0.174 RESID 70 (Q): CB 29.627 29.627 29.842 -0.215 RESID 70 (Q): H 8.201 8.201 8.330 -0.129 RESID 71 (G): N 109.977 109.977 112.589 -2.612 RESID 71 (G): C 173.992 173.992 172.716 1.276 RESID 71 (G): CA 45.634 45.634 44.937 0.697 RESID 71 (G): H 8.424 8.424 8.256 0.168 RESID 72 (E): N 120.532 120.532 121.802 -1.270 RESID 72 (E): HA 4.411 4.411 4.257 0.154 RESID 72 (E): C 176.639 176.639 175.831 0.808 RESID 72 (E): CA 56.618 56.618 57.750 -1.132 RESID 72 (E): CB 30.731 30.731 29.584 1.147 RESID 72 (E): H 8.244 8.244 8.383 -0.139 RESID 73 (S): N 117.827 117.827 119.367 -1.540 RESID 73 (S): HA 4.589 4.589 4.493 0.096 RESID 73 (S): C 175.475 175.475 174.571 0.904 RESID 73 (S): CA 58.064 58.064 57.740 0.324 RESID 73 (S): CB 64.761 64.761 64.319 0.442 RESID 73 (S): H 8.689 8.689 8.357 0.332 RESID 74 (L): N 124.414 124.414 125.787 -1.373 RESID 74 (L): HA 4.201 4.201 4.096 0.105 RESID 74 (L): C 178.735 178.735 177.552 1.183 RESID 74 (L): CA 57.895 57.895 56.953 0.942 RESID 74 (L): CB 41.934 41.934 41.337 0.597 RESID 74 (L): H 8.514 8.514 8.634 -0.120 RESID 75 (A): N 120.291 120.291 120.210 0.081 RESID 75 (A): HA 3.990 3.990 3.971 0.019 RESID 75 (A): C 179.046 179.046 180.025 -0.979 RESID 75 (A): CA 55.267 55.267 54.915 0.352 RESID 75 (A): CB 18.594 18.594 17.627 0.968 RESID 75 (A): H 8.160 8.160 8.286 -0.126 RESID 76 (D): N 117.288 117.288 116.812 0.476 RESID 76 (D): HA 4.406 4.406 4.445 -0.039 RESID 76 (D): C 178.476 178.476 178.246 0.230 RESID 76 (D): CA 57.133 57.133 56.970 0.163 RESID 76 (D): CB 40.652 40.652 41.053 -0.401 RESID 76 (D): H 7.773 7.773 8.136 -0.363 RESID 77 (Q): N 119.454 119.454 118.988 0.466 RESID 77 (Q): HA 4.162 4.162 4.207 -0.045 RESID 77 (Q): C 178.037 178.037 178.184 -0.147 RESID 77 (Q): CA 58.381 58.381 58.053 0.328 RESID 77 (Q): CB 29.480 29.480 29.004 0.476 RESID 77 (Q): H 7.994 7.994 7.748 0.246 RESID 78 (A): N 121.577 121.577 123.168 -1.591 RESID 78 (A): HA 4.149 4.149 4.166 -0.017 RESID 78 (A): C 178.977 178.977 179.542 -0.565 RESID 78 (A): CA 55.131 55.131 55.249 -0.118 RESID 78 (A): CB 18.655 18.655 18.266 0.389 RESID 78 (A): H 8.498 8.498 8.343 0.155 RESID 79 (R): N 117.138 117.138 118.408 -1.270 RESID 79 (R): HA 4.012 4.012 4.015 -0.003 RESID 79 (R): C 175.449 175.449 178.808 -3.359 RESID 79 (R): CA 59.503 59.503 59.356 0.147 RESID 79 (R): CB 30.146 30.146 29.894 0.252 RESID 79 (R): H 8.101 8.101 7.864 0.237 RESID 80 (D): N 120.784 120.784 119.595 1.189 RESID 80 (D): HA 4.513 4.513 4.514 -0.001 RESID 80 (D): C 178.882 178.882 178.470 0.412 RESID 80 (D): CA 56.876 56.876 57.565 -0.689 RESID 80 (D): CB 40.328 40.328 40.972 -0.644 RESID 80 (D): H 8.000 8.000 7.730 0.270 RESID 81 (Y): N 120.298 120.298 121.058 -0.760 RESID 81 (Y): HA 4.431 4.431 4.303 0.128 RESID 81 (Y): C 177.855 177.855 177.546 0.309 RESID 81 (Y): CA 60.834 60.834 60.404 0.430 RESID 81 (Y): CB 38.478 38.478 38.673 -0.195 RESID 81 (Y): H 8.127 8.127 7.571 0.556 RESID 82 (M): N 118.452 118.452 117.723 0.729 RESID 82 (M): HA 4.239 4.239 3.908 0.331 RESID 82 (M): C 178.175 178.175 178.787 -0.612 RESID 82 (M): CA 58.757 58.757 58.395 0.362 RESID 82 (M): CB 32.631 32.631 31.939 0.692 RESID 82 (M): H 8.382 8.382 8.841 -0.459 RESID 83 (G): N 106.740 106.740 105.453 1.287 RESID 83 (G): C 176.717 176.717 175.236 1.481 RESID 83 (G): CA 47.331 47.331 47.194 0.137 RESID 83 (G): H 8.308 8.308 7.980 0.328 RESID 84 (A): N 125.357 125.357 124.045 1.312 RESID 84 (A): HA 4.287 4.287 4.187 0.100 RESID 84 (A): C 180.149 180.149 179.261 0.888 RESID 84 (A): CA 54.648 54.648 54.602 0.046 RESID 84 (A): CB 18.541 18.541 18.277 0.264 RESID 84 (A): H 7.905 7.905 7.439 0.466 RESID 85 (A): N 121.332 121.332 120.689 0.643 RESID 85 (A): HA 4.025 4.025 3.955 0.070 RESID 85 (A): C 178.847 178.847 179.689 -0.842 RESID 85 (A): CA 55.283 55.283 54.919 0.364 RESID 85 (A): CB 18.487 18.487 18.010 0.477 RESID 85 (A): H 8.341 8.341 7.612 0.729 RESID 86 (K): N 116.980 116.980 119.147 -2.167 RESID 86 (K): HA 3.872 3.872 3.885 -0.013 RESID 86 (K): C 178.485 178.485 178.796 -0.311 RESID 86 (K): CA 60.193 60.193 59.938 0.255 RESID 86 (K): CB 32.331 32.331 32.128 0.203 RESID 86 (K): H 8.360 8.360 7.669 0.691 RESID 87 (S): N 113.632 113.632 115.024 -1.392 RESID 87 (S): HA 4.299 4.299 4.158 0.141 RESID 87 (S): C 176.467 176.467 176.844 -0.377 RESID 87 (S): CA 61.614 61.614 61.428 0.186 RESID 87 (S): CB 63.064 63.064 62.963 0.101 RESID 87 (S): H 7.863 7.863 7.723 0.140 RESID 88 (K): N 120.925 120.925 121.302 -0.377 RESID 88 (K): HA 4.345 4.345 4.025 0.320 RESID 88 (K): C 178.502 178.502 178.927 -0.425 RESID 88 (K): CA 57.696 57.696 58.630 -0.934 RESID 88 (K): CB 32.011 32.011 32.202 -0.191 RESID 88 (K): H 7.843 7.843 7.679 0.164 RESID 89 (L): N 119.955 119.955 121.047 -1.092 RESID 89 (L): HA 4.105 4.105 3.908 0.197 RESID 89 (L): C 178.209 178.209 178.535 -0.326 RESID 89 (L): CA 58.197 58.197 58.023 0.174 RESID 89 (L): CB 41.631 41.631 41.574 0.057 RESID 89 (L): H 8.174 8.174 8.438 -0.264 RESID 90 (N): N 117.013 117.013 116.329 0.684 RESID 90 (N): HA 4.393 4.393 4.395 -0.002 RESID 90 (N): C 174.164 174.164 177.632 -3.468 RESID 90 (N): CA 57.166 57.166 56.642 0.524 RESID 90 (N): CB 38.952 38.952 38.116 0.836 RESID 90 (N): H 8.223 8.223 8.249 -0.026 RESID 91 (D): N 119.959 119.959 118.918 1.041 RESID 91 (D): HA 4.457 4.457 4.459 -0.002 RESID 91 (D): C 178.804 178.804 177.694 1.110 RESID 91 (D): CA 57.438 57.438 57.177 0.261 RESID 91 (D): CB 40.179 40.179 40.782 -0.603 RESID 91 (D): H 8.043 8.043 7.514 0.529 RESID 92 (A): N 123.900 123.900 122.821 1.079 RESID 92 (A): HA 4.203 4.203 4.232 -0.029 RESID 92 (A): C 178.951 178.951 179.662 -0.711 RESID 92 (A): CA 55.537 55.537 54.995 0.542 RESID 92 (A): CB 18.504 18.504 18.776 -0.273 RESID 92 (A): H 8.256 8.256 7.604 0.652 RESID 93 (V): N 118.228 118.228 119.890 -1.662 RESID 93 (V): HA 3.594 3.594 3.496 0.098 RESID 93 (V): C 178.761 178.761 177.977 0.784 RESID 93 (V): CA 67.157 67.157 67.701 -0.545 RESID 93 (V): CB 31.795 31.795 31.154 0.641 RESID 93 (V): H 8.449 8.449 8.609 -0.160 RESID 94 (E): N 120.485 120.485 119.491 0.994 RESID 94 (E): HA 4.045 4.045 3.933 0.112 RESID 94 (E): C 179.347 179.347 179.323 0.024 RESID 94 (E): CA 59.631 59.631 60.112 -0.481 RESID 94 (E): CB 29.531 29.531 29.639 -0.108 RESID 94 (E): H 8.175 8.175 7.862 0.313 RESID 95 (Y): N 120.806 120.806 119.322 1.484 RESID 95 (Y): HA 4.228 4.228 4.286 -0.058 RESID 95 (Y): C 178.407 178.407 177.443 0.964 RESID 95 (Y): CA 61.561 61.561 61.094 0.467 RESID 95 (Y): CB 38.631 38.631 38.528 0.103 RESID 95 (Y): H 8.197 8.197 7.382 0.815 RESID 96 (V): N 118.584 118.584 119.781 -1.197 RESID 96 (V): HA 3.483 3.483 3.600 -0.117 RESID 96 (V): C 177.752 177.752 177.873 -0.121 RESID 96 (V): CA 66.680 66.680 67.013 -0.333 RESID 96 (V): CB 32.022 32.022 31.498 0.524 RESID 96 (V): H 8.525 8.525 8.468 0.057 RESID 97 (S): N 114.566 114.566 114.706 -0.140 RESID 97 (S): HA 4.080 4.080 4.109 -0.029 RESID 97 (S): C 176.803 176.803 176.933 -0.130 RESID 97 (S): CA 61.800 61.800 62.637 -0.837 RESID 97 (S): CB 63.258 63.258 62.790 0.468 RESID 97 (S): H 8.642 8.642 8.799 -0.157 RESID 98 (G): N 107.586 107.586 106.814 0.772 RESID 98 (G): C 175.553 175.553 175.443 0.110 RESID 98 (G): CA 46.556 46.556 46.108 0.448 RESID 98 (G): H 7.926 7.926 7.682 0.244 RESID 99 (R): N 119.948 119.948 119.678 0.270 RESID 99 (R): HA 4.203 4.203 4.653 -0.450 RESID 99 (R): C 177.830 177.830 177.828 0.002 RESID 99 (R): CA 57.129 57.129 57.325 -0.195 RESID 99 (R): CB 30.212 30.212 30.375 -0.163 RESID 99 (R): H 7.611 7.611 7.589 0.022 RESID 100 (V): N 116.709 116.709 117.047 -0.338 RESID 100 (V): HA 3.940 3.940 3.797 0.143 RESID 100 (V): C 176.381 176.381 177.277 -0.896 RESID 100 (V): CA 63.931 63.931 65.135 -1.204 RESID 100 (V): CB 32.331 32.331 31.627 0.704 RESID 100 (V): H 7.906 7.906 8.043 -0.137 RESID 101 (H): N 117.584 117.584 118.104 -0.520 RESID 101 (H): HA 4.775 4.775 4.477 0.298 RESID 101 (H): C 175.484 175.484 176.708 -1.224 RESID 101 (H): CA 55.862 55.862 57.640 -1.778 RESID 101 (H): CB 29.517 29.517 30.786 -1.269 RESID 101 (H): H 8.061 8.061 7.486 0.575 RESID 102 (G): N 109.164 109.164 106.212 2.952 RESID 102 (G): C 174.121 174.121 173.998 0.123 RESID 102 (G): CA 45.719 45.719 45.604 0.115 RESID 102 (G): H 7.990 7.990 8.377 -0.387 RESID 103 (E): N 120.493 120.493 119.075 1.418 RESID 103 (E): HA 4.315 4.315 3.855 0.460 RESID 103 (E): C 176.467 176.467 175.349 1.118 RESID 103 (E): CA 56.451 56.451 57.126 -0.675 RESID 103 (E): CB 30.731 30.731 28.265 2.466 RESID 103 (E): H 8.320 8.320 7.993 0.327 RESID 104 (E): N 122.018 122.018 122.076 -0.058 RESID 104 (E): HA 4.263 4.263 3.987 0.276 RESID 104 (E): C 175.820 175.820 175.074 0.746 RESID 104 (E): CA 56.480 56.480 57.290 -0.810 RESID 104 (E): CB 30.654 30.654 29.676 0.978 RESID 104 (E): H 8.358 8.358 8.688 -0.330 RESID 105 (D): N 122.625 122.625 122.224 0.401 RESID 105 (D): HA 4.898 4.898 4.730 0.168 RESID 105 (D): CA 51.728 51.728 52.785 -1.057 RESID 105 (D): CB 41.614 41.614 41.703 -0.089 RESID 105 (D): H 8.350 8.350 8.269 0.081 RESID 106 (P): HA 4.466 4.466 4.701 -0.235 RESID 106 (P): C 177.605 177.605 176.592 1.013 RESID 106 (P): CA 63.921 63.921 63.325 0.596 RESID 106 (P): CB 32.296 32.296 32.276 0.021 RESID 107 (T): N 111.954 111.954 116.473 -4.519 RESID 107 (T): HA 4.281 4.281 4.338 -0.057 RESID 107 (T): C 174.889 174.889 174.837 0.052 RESID 107 (T): CA 62.896 62.896 62.520 0.376 RESID 107 (T): CB 69.593 69.593 69.606 -0.013 RESID 107 (T): H 8.355 8.355 8.641 -0.286 RESID 108 (K): N 123.177 123.177 122.002 1.175 RESID 108 (K): HA 4.355 4.355 4.593 -0.238 RESID 108 (K): C 175.406 175.406 176.427 -1.021 RESID 108 (K): CA 56.252 56.252 55.619 0.633 RESID 108 (K): CB 32.964 32.964 33.771 -0.807 RESID 108 (K): H 7.739 7.739 8.019 -0.280 N HA C CA CB H RESID 3 (D): ----- 0.108 1.285 -0.136 1.146 ----- RESID 4 (A): -0.787 -0.155 1.389 0.940 -1.795 0.113 RESID 5 (G): -2.108 ----- 0.425 0.996 ----- -0.161 RESID 6 (R): 1.695 0.256 1.076 -2.037 1.598 -0.633 RESID 7 (K): 3.422 -0.213 0.451 0.649 -1.260 0.656 RESID 8 (G): -4.514 ----- -0.707 -0.950 ----- -0.771 RESID 9 (F): -1.947 -0.361 -0.022 1.269 0.467 -0.270 RESID 10 (G): -0.313 ----- -0.213 -0.286 ----- -0.018 RESID 11 (E): 0.109 0.059 -3.781 -0.462 0.801 -0.880 RESID 12 (K): 0.064 -0.027 -0.184 0.710 0.610 0.286 RESID 13 (A): -1.380 0.102 -1.463 -0.526 0.610 -0.103 RESID 14 (S): -0.965 -0.016 -0.772 -0.554 0.184 -0.166 RESID 15 (E): -0.907 0.034 -0.532 -0.703 0.294 0.294 RESID 16 (A): -1.128 0.221 -1.239 -1.032 0.491 -0.457 RESID 17 (L): 0.935 0.014 -1.180 -1.479 0.887 0.069 RESID 18 (K): 0.159 0.360 ----- -1.258 0.535 0.178 RESID 19 (P): ----- 0.009 0.817 1.035 0.198 ----- RESID 20 (D): -0.101 0.090 0.454 -1.331 -0.052 -0.056 RESID 21 (S): 1.426 -0.177 1.448 1.562 -1.028 -0.025 RESID 22 (Q): 0.747 -0.013 0.356 0.873 0.059 0.281 RESID 23 (K): -0.834 0.200 -2.168 -0.694 1.294 -0.435 RESID 24 (S): -3.958 0.095 -0.321 -1.145 0.552 -0.651 RESID 25 (Y): 0.476 0.254 0.665 0.896 0.030 -0.126 RESID 26 (A): 0.039 0.130 -0.913 0.130 0.377 0.406 RESID 27 (E): -0.715 0.070 0.126 0.413 0.107 0.003 RESID 28 (Q): -0.433 0.279 0.274 0.109 0.931 0.484 RESID 29 (G): 1.054 ----- -1.166 0.907 ----- 0.267 RESID 30 (K): -0.869 0.082 0.176 0.484 0.093 1.014 RESID 31 (E): 0.541 -0.070 -0.966 0.980 0.417 -0.126 RESID 32 (Y): -0.656 0.145 0.207 -0.287 0.451 0.382 RESID 33 (I): -1.418 0.141 -0.563 -1.770 0.314 0.249 RESID 34 (T): 0.040 0.130 -0.226 -0.144 0.888 0.393 RESID 35 (D): -0.103 0.155 -0.590 -0.442 1.157 -0.330 RESID 36 (K): -2.458 0.090 -0.678 -1.878 -0.404 0.026 RESID 37 (A): -0.343 -0.110 -1.129 0.355 0.310 0.013 RESID 38 (D): -2.437 -0.076 -0.138 -0.567 0.003 -0.138 RESID 39 (K): -2.022 0.069 -0.411 -1.305 0.083 0.084 RESID 40 (V): -3.000 0.157 -0.199 -0.755 1.038 -0.168 RESID 41 (A): 1.745 -0.128 -1.110 -0.003 -0.271 0.671 RESID 42 (G): -1.853 ----- -1.029 -0.680 ----- -0.292 RESID 43 (K): 0.362 0.213 -0.383 0.315 1.043 -0.263 RESID 44 (V): -4.357 0.218 -0.774 -0.690 0.717 0.188 RESID 45 (Q): -4.072 0.003 ----- 0.176 0.757 -0.202 RESID 46 (P): ----- -0.043 -0.062 1.402 -0.120 ----- RESID 47 (E): 0.264 0.128 -0.678 -1.215 0.910 0.092 RESID 48 (D): 2.287 -0.125 1.227 1.221 0.187 -0.044 RESID 49 (N): 0.096 0.221 1.168 -0.260 0.626 -0.082 RESID 50 (K): -2.003 -0.323 1.135 0.801 0.362 -0.187 RESID 51 (G): -2.247 ----- 0.518 0.396 ----- -0.351 RESID 52 (V): -1.148 0.229 -0.638 -0.097 0.151 -0.019 RESID 53 (F): -0.672 0.182 -1.422 -1.359 -0.053 -0.123 RESID 54 (Q): -0.097 0.157 -1.134 -1.652 1.038 0.062 RESID 55 (G): -0.116 ----- -0.847 -0.442 ----- 0.292 RESID 56 (V): -3.257 0.351 -0.538 -0.927 0.553 -0.056 RESID 57 (H): -0.790 0.170 ----- -2.224 -0.175 -0.298 RESID 58 (D): ----- 0.282 -0.459 -1.801 0.649 ----- RESID 59 (S): 2.012 0.166 -0.729 -1.075 0.439 0.646 RESID 60 (A): 1.441 0.194 -1.099 -0.571 0.558 0.730 RESID 61 (E): -0.060 0.157 -0.497 -1.069 0.727 0.222 RESID 62 (K): 3.206 -0.109 1.497 1.280 -1.324 -0.230 RESID 63 (G): 1.624 ----- 0.761 0.618 ----- -0.149 RESID 64 (K): -0.377 -0.317 2.115 1.223 -1.069 0.203 RESID 65 (D): 1.043 -0.232 1.517 1.048 -1.022 0.094 RESID 66 (N): -1.070 -0.728 0.885 1.094 -1.220 -0.460 RESID 67 (A): 0.263 -0.119 1.382 0.269 -0.334 -0.017 RESID 68 (E): 0.463 -0.046 1.377 0.972 -0.074 -0.101 RESID 69 (G): -0.409 ----- 0.907 0.202 ----- 0.260 RESID 70 (Q): -0.118 0.031 1.411 -0.174 -0.215 -0.129 RESID 71 (G): -2.612 ----- 1.276 0.697 ----- 0.168 RESID 72 (E): -1.270 0.154 0.808 -1.132 1.147 -0.139 RESID 73 (S): -1.540 0.096 0.904 0.324 0.442 0.332 RESID 74 (L): -1.373 0.105 1.183 0.942 0.597 -0.120 RESID 75 (A): 0.081 0.019 -0.979 0.352 0.968 -0.126 RESID 76 (D): 0.476 -0.039 0.230 0.163 -0.401 -0.363 RESID 77 (Q): 0.466 -0.045 -0.147 0.328 0.476 0.246 RESID 78 (A): -1.591 -0.017 -0.565 -0.118 0.389 0.155 RESID 79 (R): -1.270 -0.003 -3.359 0.147 0.252 0.237 RESID 80 (D): 1.189 -0.001 0.412 -0.689 -0.644 0.270 RESID 81 (Y): -0.760 0.128 0.309 0.430 -0.195 0.556 RESID 82 (M): 0.729 0.331 -0.612 0.362 0.692 -0.459 RESID 83 (G): 1.287 ----- 1.481 0.137 ----- 0.328 RESID 84 (A): 1.312 0.100 0.888 0.046 0.264 0.466 RESID 85 (A): 0.643 0.070 -0.842 0.364 0.477 0.729 RESID 86 (K): -2.167 -0.013 -0.311 0.255 0.203 0.691 RESID 87 (S): -1.392 0.141 -0.377 0.186 0.101 0.140 RESID 88 (K): -0.377 0.320 -0.425 -0.934 -0.191 0.164 RESID 89 (L): -1.092 0.197 -0.326 0.174 0.057 -0.264 RESID 90 (N): 0.684 -0.002 -3.468 0.524 0.836 -0.026 RESID 91 (D): 1.041 -0.002 1.110 0.261 -0.603 0.529 RESID 92 (A): 1.079 -0.029 -0.711 0.542 -0.273 0.652 RESID 93 (V): -1.662 0.098 0.784 -0.545 0.641 -0.160 RESID 94 (E): 0.994 0.112 0.024 -0.481 -0.108 0.313 RESID 95 (Y): 1.484 -0.058 0.964 0.467 0.103 0.815 RESID 96 (V): -1.197 -0.117 -0.121 -0.333 0.524 0.057 RESID 97 (S): -0.140 -0.029 -0.130 -0.837 0.468 -0.157 RESID 98 (G): 0.772 ----- 0.110 0.448 ----- 0.244 RESID 99 (R): 0.270 -0.450 0.002 -0.195 -0.163 0.022 RESID 100 (V): -0.338 0.143 -0.896 -1.204 0.704 -0.137 RESID 101 (H): -0.520 0.298 -1.224 -1.778 -1.269 0.575 RESID 102 (G): 2.952 ----- 0.123 0.115 ----- -0.387 RESID 103 (E): 1.418 0.460 1.118 -0.675 2.466 0.327 RESID 104 (E): -0.058 0.276 0.746 -0.810 0.978 -0.330 RESID 105 (D): 0.401 0.168 ----- -1.057 -0.089 0.081 RESID 106 (P): ----- -0.235 1.013 0.596 0.021 ----- RESID 107 (T): -4.519 -0.057 0.052 0.376 -0.013 -0.286 RESID 108 (K): 1.175 -0.238 -1.021 0.633 -0.807 -0.280 DATA CS_STAT_INFO N RMS: 1.624 ppm Count: 101 Average Difference: 0.356 +/- 1.592 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 120 Average Difference: -0.081 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 102 Average Difference: 0.077 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 0.876 ppm Count: 107 Average Difference: 0.124 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 0.720 ppm Count: 94 Average Difference: -0.241 +/- 0.682 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 101 Average Difference: -0.050 +/- 0.357 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 5.406 -0.860 RESID 2 (S): CA 58.499 58.499 57.170 1.329 RESID 2 (S): CB 64.011 64.011 65.246 -1.235 RESID 3 (D): HA 4.602 4.602 5.473 -0.871 RESID 3 (D): C 176.010 176.010 174.711 1.299 RESID 3 (D): CA 54.736 54.736 53.013 1.723 RESID 3 (D): CB 41.269 41.269 42.242 -0.973 RESID 4 (A): N 123.253 123.253 120.883 2.370 RESID 4 (A): HA 4.326 4.326 4.410 -0.084 RESID 4 (A): C 178.097 178.097 176.672 1.425 RESID 4 (A): CA 52.847 52.847 51.474 1.373 RESID 4 (A): CB 19.323 19.323 20.199 -0.876 RESID 4 (A): H 8.095 8.095 8.165 -0.070 RESID 5 (G): N 107.651 107.651 108.093 -0.442 RESID 5 (G): C 174.828 174.828 174.484 0.344 RESID 5 (G): CA 45.448 45.448 44.772 0.676 RESID 5 (G): H 8.167 8.167 8.264 -0.097 RESID 6 (R): N 120.230 120.230 121.684 -1.454 RESID 6 (R): HA 4.349 4.349 4.380 -0.031 RESID 6 (R): C 176.562 176.562 175.826 0.736 RESID 6 (R): CA 56.399 56.399 56.255 0.144 RESID 6 (R): CB 30.831 30.831 30.898 -0.068 RESID 6 (R): H 8.060 8.060 8.428 -0.368 RESID 7 (K): N 121.076 121.076 118.801 2.275 RESID 7 (K): HA 4.257 4.257 4.533 -0.276 RESID 7 (K): C 177.010 177.010 177.391 -0.381 RESID 7 (K): CA 56.920 56.920 55.586 1.334 RESID 7 (K): CB 32.831 32.831 34.484 -1.653 RESID 7 (K): H 8.181 8.181 8.094 0.087 RESID 8 (G): N 108.196 108.196 109.867 -1.671 RESID 8 (G): C 174.828 174.828 176.205 -1.377 RESID 8 (G): CA 45.829 45.829 46.885 -1.056 RESID 8 (G): H 8.141 8.141 9.080 -0.939 RESID 9 (F): N 120.374 120.374 121.288 -0.914 RESID 9 (F): HA 4.392 4.392 4.563 -0.171 RESID 9 (F): C 176.898 176.898 176.968 -0.070 RESID 9 (F): CA 59.980 59.980 57.816 2.164 RESID 9 (F): CB 39.553 39.553 39.318 0.235 RESID 9 (F): H 8.072 8.072 8.226 -0.154 RESID 10 (G): N 107.944 107.944 108.631 -0.687 RESID 10 (G): C 175.441 175.441 175.647 -0.206 RESID 10 (G): CA 46.822 46.822 47.260 -0.438 RESID 10 (G): H 8.431 8.431 8.100 0.331 RESID 11 (E): N 121.098 121.098 121.697 -0.599 RESID 11 (E): HA 4.100 4.100 3.913 0.187 RESID 11 (E): C 175.234 175.234 179.363 -4.129 RESID 11 (E): CA 58.971 58.971 59.475 -0.504 RESID 11 (E): CB 29.898 29.898 29.410 0.488 RESID 11 (E): H 8.003 8.003 7.713 0.290 RESID 12 (K): N 119.103 119.103 118.430 0.673 RESID 12 (K): HA 4.144 4.144 4.035 0.109 RESID 12 (K): C 178.520 178.520 178.807 -0.287 RESID 12 (K): CA 58.337 58.337 58.022 0.315 RESID 12 (K): CB 32.394 32.394 31.595 0.800 RESID 12 (K): H 7.930 7.930 7.453 0.477 RESID 13 (A): N 121.534 121.534 122.947 -1.413 RESID 13 (A): HA 4.011 4.011 3.896 0.115 RESID 13 (A): C 178.364 178.364 179.908 -1.544 RESID 13 (A): CA 54.728 54.728 55.209 -0.481 RESID 13 (A): CB 18.460 18.460 17.832 0.628 RESID 13 (A): H 8.216 8.216 8.373 -0.157 RESID 14 (S): N 111.263 111.263 112.742 -1.479 RESID 14 (S): HA 4.114 4.114 4.154 -0.040 RESID 14 (S): C 176.148 176.148 176.973 -0.825 RESID 14 (S): CA 61.159 61.159 62.149 -0.990 RESID 14 (S): CB 63.250 63.250 63.064 0.186 RESID 14 (S): H 8.000 8.000 8.155 -0.155 RESID 15 (E): N 119.902 119.902 120.264 -0.362 RESID 15 (E): HA 4.166 4.166 4.131 0.035 RESID 15 (E): C 177.493 177.493 177.600 -0.107 RESID 15 (E): CA 58.013 58.013 58.366 -0.353 RESID 15 (E): CB 29.941 29.941 29.635 0.306 RESID 15 (E): H 7.724 7.724 7.378 0.346 RESID 16 (A): N 120.687 120.687 121.412 -0.725 RESID 16 (A): HA 4.261 4.261 4.087 0.174 RESID 16 (A): C 177.933 177.933 179.569 -1.636 RESID 16 (A): CA 53.775 53.775 54.782 -1.007 RESID 16 (A): CB 19.544 19.544 19.389 0.155 RESID 16 (A): H 7.726 7.726 8.017 -0.291 RESID 17 (L): N 116.559 116.559 115.533 1.026 RESID 17 (L): HA 4.359 4.359 4.090 0.269 RESID 17 (L): C 176.277 176.277 177.364 -1.087 RESID 17 (L): CA 54.934 54.934 57.254 -2.320 RESID 17 (L): CB 42.564 42.564 41.558 1.006 RESID 17 (L): H 7.634 7.634 7.515 0.119 RESID 18 (K): N 120.269 120.269 118.762 1.507 RESID 18 (K): HA 4.567 4.567 4.424 0.143 RESID 18 (K): CA 54.489 54.489 55.306 -0.817 RESID 18 (K): CB 32.520 32.520 32.082 0.438 RESID 18 (K): H 7.761 7.761 7.444 0.317 RESID 19 (P): HA 4.443 4.443 4.419 0.024 RESID 19 (P): C 176.984 176.984 175.821 1.163 RESID 19 (P): CA 63.833 63.833 63.200 0.633 RESID 19 (P): CB 32.247 32.247 32.227 0.020 RESID 20 (D): N 119.103 119.103 115.695 3.408 RESID 20 (D): HA 4.602 4.602 4.706 -0.104 RESID 20 (D): C 176.639 176.639 174.835 1.804 RESID 20 (D): CA 54.497 54.497 54.211 0.286 RESID 20 (D): CB 41.231 41.231 40.584 0.647 RESID 20 (D): H 8.383 8.383 8.354 0.029 RESID 21 (S): N 115.970 115.970 113.903 2.067 RESID 21 (S): HA 4.376 4.376 4.637 -0.261 RESID 21 (S): C 174.889 174.889 173.518 1.371 RESID 21 (S): CA 59.093 59.093 57.864 1.229 RESID 21 (S): CB 63.860 63.860 64.905 -1.045 RESID 21 (S): H 8.054 8.054 7.687 0.367 RESID 22 (Q): N 120.766 120.766 119.121 1.645 RESID 22 (Q): HA 4.278 4.278 4.479 -0.201 RESID 22 (Q): C 175.984 175.984 176.332 -0.348 RESID 22 (Q): CA 56.739 56.739 55.977 0.762 RESID 22 (Q): CB 29.191 29.191 29.829 -0.638 RESID 22 (Q): H 8.452 8.452 8.581 -0.129 RESID 23 (K): N 120.410 120.410 121.032 -0.622 RESID 23 (K): HA 4.337 4.337 4.482 -0.145 RESID 23 (K): C 176.191 176.191 175.682 0.509 RESID 23 (K): CA 56.208 56.208 55.867 0.341 RESID 23 (K): CB 33.736 33.736 32.621 1.115 RESID 23 (K): H 7.935 7.935 7.955 -0.020 RESID 24 (S): N 117.302 117.302 111.739 5.563 RESID 24 (S): HA 4.492 4.492 4.106 0.386 RESID 24 (S): C 175.717 175.717 174.793 0.924 RESID 24 (S): CA 58.145 58.145 59.208 -1.063 RESID 24 (S): CB 63.815 63.815 62.645 1.169 RESID 24 (S): H 8.365 8.365 8.248 0.117 RESID 25 (Y): N 121.904 121.904 120.975 0.929 RESID 25 (Y): HA 4.382 4.382 4.250 0.132 RESID 25 (Y): C 177.752 177.752 176.878 0.874 RESID 25 (Y): CA 60.945 60.945 61.580 -0.635 RESID 25 (Y): CB 37.821 37.821 38.069 -0.248 RESID 25 (Y): H 8.205 8.205 7.819 0.386 RESID 26 (A): N 121.123 121.123 121.315 -0.192 RESID 26 (A): HA 4.057 4.057 3.890 0.167 RESID 26 (A): C 179.037 179.037 179.448 -0.411 RESID 26 (A): CA 55.537 55.537 55.788 -0.251 RESID 26 (A): CB 18.474 18.474 17.928 0.546 RESID 26 (A): H 8.233 8.233 8.288 -0.055 RESID 27 (E): N 117.313 117.313 118.203 -0.890 RESID 27 (E): HA 4.017 4.017 4.085 -0.068 RESID 27 (E): C 179.166 179.166 179.009 0.157 RESID 27 (E): CA 59.478 59.478 59.116 0.362 RESID 27 (E): CB 29.866 29.866 29.662 0.204 RESID 27 (E): H 7.922 7.922 7.894 0.028 RESID 28 (Q): N 118.602 118.602 119.466 -0.864 RESID 28 (Q): HA 4.188 4.188 3.883 0.305 RESID 28 (Q): C 179.132 179.132 178.862 0.270 RESID 28 (Q): CA 58.845 58.845 58.774 0.071 RESID 28 (Q): CB 29.382 29.382 28.393 0.989 RESID 28 (Q): H 8.179 8.179 7.608 0.571 RESID 29 (G): N 107.984 107.984 107.008 0.976 RESID 29 (G): C 174.518 174.518 175.742 -1.224 RESID 29 (G): CA 47.586 47.586 46.784 0.802 RESID 29 (G): H 8.804 8.804 8.649 0.155 RESID 30 (K): N 121.339 121.339 122.174 -0.835 RESID 30 (K): HA 3.961 3.961 3.898 0.063 RESID 30 (K): C 178.925 178.925 179.210 -0.285 RESID 30 (K): CA 60.400 60.400 60.218 0.182 RESID 30 (K): CB 32.427 32.427 32.258 0.169 RESID 30 (K): H 8.406 8.406 7.503 0.903 RESID 31 (E): N 119.880 119.880 118.355 1.525 RESID 31 (E): HA 4.040 4.040 4.026 0.014 RESID 31 (E): C 177.761 177.761 179.067 -1.306 RESID 31 (E): CA 59.531 59.531 59.272 0.259 RESID 31 (E): CB 29.531 29.531 29.468 0.063 RESID 31 (E): H 8.090 8.090 8.171 -0.081 RESID 32 (Y): N 119.786 119.786 121.276 -1.490 RESID 32 (Y): HA 4.271 4.271 4.185 0.086 RESID 32 (Y): C 178.054 178.054 177.885 0.169 RESID 32 (Y): CA 61.720 61.720 61.847 -0.127 RESID 32 (Y): CB 38.931 38.931 38.596 0.335 RESID 32 (Y): H 8.052 8.052 7.791 0.261 RESID 33 (I): N 116.856 116.856 118.012 -1.156 RESID 33 (I): HA 3.792 3.792 3.708 0.084 RESID 33 (I): C 177.519 177.519 178.098 -0.579 RESID 33 (I): CA 64.019 64.019 64.984 -0.965 RESID 33 (I): CB 38.111 38.111 37.614 0.498 RESID 33 (I): H 8.249 8.249 8.203 0.046 RESID 34 (T): N 114.203 114.203 116.552 -2.349 RESID 34 (T): HA 3.934 3.934 4.036 -0.102 RESID 34 (T): C 176.579 176.579 176.276 0.303 RESID 34 (T): CA 66.459 66.459 67.024 -0.565 RESID 34 (T): CB 68.845 68.845 68.218 0.627 RESID 34 (T): H 8.254 8.254 8.054 0.200 RESID 35 (D): N 121.116 121.116 120.470 0.646 RESID 35 (D): HA 4.496 4.496 4.424 0.072 RESID 35 (D): C 177.933 177.933 177.970 -0.037 RESID 35 (D): CA 57.062 57.062 57.048 0.014 RESID 35 (D): CB 41.828 41.828 40.679 1.149 RESID 35 (D): H 7.880 7.880 7.836 0.044 RESID 36 (K): N 116.457 116.457 119.360 -2.903 RESID 36 (K): HA 4.157 4.157 4.062 0.095 RESID 36 (K): C 177.968 177.968 178.598 -0.630 RESID 36 (K): CA 56.871 56.871 58.762 -1.891 RESID 36 (K): CB 31.913 31.913 32.261 -0.348 RESID 36 (K): H 7.677 7.677 7.279 0.398 RESID 37 (A): N 121.588 121.588 121.356 0.232 RESID 37 (A): HA 4.005 4.005 4.011 -0.006 RESID 37 (A): C 178.795 178.795 179.637 -0.842 RESID 37 (A): CA 55.331 55.331 55.260 0.071 RESID 37 (A): CB 18.474 18.474 18.212 0.262 RESID 37 (A): H 8.296 8.296 8.057 0.239 RESID 38 (D): N 116.490 116.490 118.223 -1.733 RESID 38 (D): HA 4.409 4.409 4.510 -0.101 RESID 38 (D): C 178.347 178.347 178.417 -0.070 RESID 38 (D): CA 56.729 56.729 56.755 -0.026 RESID 38 (D): CB 41.048 41.048 40.926 0.122 RESID 38 (D): H 8.046 8.046 7.614 0.432 RESID 39 (K): N 118.627 118.627 120.683 -2.056 RESID 39 (K): HA 4.148 4.148 4.073 0.075 RESID 39 (K): C 178.588 178.588 179.070 -0.482 RESID 39 (K): CA 58.226 58.226 59.501 -1.275 RESID 39 (K): CB 32.657 32.657 32.614 0.044 RESID 39 (K): H 7.757 7.757 7.421 0.336 RESID 40 (V): N 116.146 116.146 119.233 -3.087 RESID 40 (V): HA 3.909 3.909 3.953 -0.044 RESID 40 (V): C 176.683 176.683 177.540 -0.857 RESID 40 (V): CA 64.408 64.408 65.037 -0.629 RESID 40 (V): CB 32.334 32.334 31.250 1.084 RESID 40 (V): H 7.792 7.792 8.403 -0.611 RESID 41 (A): N 122.561 122.561 121.004 1.557 RESID 41 (A): HA 4.123 4.123 4.242 -0.119 RESID 41 (A): C 179.106 179.106 179.849 -0.743 RESID 41 (A): CA 54.529 54.529 54.634 -0.105 RESID 41 (A): CB 18.601 18.601 18.491 0.109 RESID 41 (A): H 8.094 8.094 7.474 0.620 RESID 42 (G): N 105.072 105.072 106.525 -1.453 RESID 42 (G): C 174.941 174.941 176.086 -1.145 RESID 42 (G): CA 46.027 46.027 46.448 -0.421 RESID 42 (G): H 8.044 8.044 8.273 -0.229 RESID 43 (K): N 119.123 119.123 119.176 -0.053 RESID 43 (K): HA 4.341 4.341 4.200 0.141 RESID 43 (K): C 176.631 176.631 176.033 0.598 RESID 43 (K): CA 56.797 56.797 56.946 -0.149 RESID 43 (K): CB 33.396 33.396 32.714 0.682 RESID 43 (K): H 7.834 7.834 8.144 -0.310 RESID 44 (V): N 116.413 116.413 119.284 -2.871 RESID 44 (V): HA 4.146 4.146 4.164 -0.018 RESID 44 (V): C 175.018 175.018 174.960 0.058 RESID 44 (V): CA 62.331 62.331 61.134 1.197 RESID 44 (V): CB 32.641 32.641 33.769 -1.128 RESID 44 (V): H 7.650 7.650 7.118 0.532 RESID 45 (Q): N 122.078 122.078 122.751 -0.673 RESID 45 (Q): HA 4.659 4.659 4.120 0.539 RESID 45 (Q): CA 53.664 53.664 55.739 -2.075 RESID 45 (Q): CB 29.329 29.329 28.002 1.327 RESID 45 (Q): H 8.154 8.154 8.623 -0.469 RESID 46 (P): HA 4.433 4.433 4.541 -0.108 RESID 46 (P): C 177.329 177.329 176.277 1.052 RESID 46 (P): CA 63.754 63.754 63.216 0.538 RESID 46 (P): CB 32.231 32.231 32.241 -0.010 RESID 47 (E): N 119.456 119.456 117.855 1.601 RESID 47 (E): HA 4.211 4.211 4.224 -0.013 RESID 47 (E): C 176.484 176.484 175.431 1.053 RESID 47 (E): CA 57.468 57.468 57.218 0.250 RESID 47 (E): CB 30.329 30.329 29.195 1.134 RESID 47 (E): H 8.491 8.491 8.562 -0.071 RESID 48 (D): N 119.108 119.108 119.356 -0.248 RESID 48 (D): HA 4.585 4.585 4.792 -0.207 RESID 48 (D): C 175.863 175.863 175.995 -0.132 RESID 48 (D): CA 54.579 54.579 53.311 1.268 RESID 48 (D): CB 41.131 41.131 40.336 0.796 RESID 48 (D): H 8.137 8.137 8.103 0.034 RESID 49 (N): N 117.714 117.714 118.186 -0.472 RESID 49 (N): HA 4.665 4.665 4.885 -0.220 RESID 49 (N): C 174.975 174.975 174.003 0.972 RESID 49 (N): CA 53.728 53.728 52.489 1.239 RESID 49 (N): CB 39.131 39.131 40.730 -1.599 RESID 49 (N): H 8.173 8.173 7.810 0.363 RESID 50 (K): N 120.215 120.215 119.198 1.017 RESID 50 (K): HA 4.308 4.308 4.601 -0.293 RESID 50 (K): C 176.950 176.950 175.669 1.281 RESID 50 (K): CA 56.828 56.828 55.600 1.228 RESID 50 (K): CB 33.031 33.031 32.777 0.254 RESID 50 (K): H 8.098 8.098 8.449 -0.351 RESID 51 (G): N 109.286 109.286 112.572 -3.286 RESID 51 (G): C 175.251 175.251 174.068 1.183 RESID 51 (G): CA 45.913 45.913 44.493 1.420 RESID 51 (G): H 8.295 8.295 8.434 -0.139 RESID 52 (V): N 119.528 119.528 122.878 -3.350 RESID 52 (V): HA 3.864 3.864 4.178 -0.314 RESID 52 (V): C 176.372 176.372 177.087 -0.715 RESID 52 (V): CA 64.346 64.346 63.205 1.141 RESID 52 (V): CB 32.230 32.230 32.045 0.185 RESID 52 (V): H 7.940 7.940 8.194 -0.254 RESID 53 (F): N 118.265 118.265 121.268 -3.003 RESID 53 (F): HA 4.593 4.593 4.271 0.322 RESID 53 (F): C 176.441 176.441 177.685 -1.244 RESID 53 (F): CA 58.676 58.676 61.116 -2.440 RESID 53 (F): CB 38.635 38.635 37.894 0.741 RESID 53 (F): H 8.046 8.046 8.399 -0.353 RESID 54 (Q): N 119.441 119.441 116.924 2.517 RESID 54 (Q): HA 4.171 4.171 4.057 0.114 RESID 54 (Q): C 177.166 177.166 178.516 -1.350 RESID 54 (Q): CA 57.549 57.549 59.053 -1.504 RESID 54 (Q): CB 29.499 29.499 28.230 1.269 RESID 54 (Q): H 7.978 7.978 8.739 -0.761 RESID 55 (G): N 107.822 107.822 106.331 1.491 RESID 55 (G): C 175.294 175.294 175.557 -0.263 RESID 55 (G): CA 46.188 46.188 46.364 -0.176 RESID 55 (G): H 8.120 8.120 8.207 -0.087 RESID 56 (V): N 119.174 119.174 121.687 -2.513 RESID 56 (V): HA 3.972 3.972 3.548 0.424 RESID 56 (V): C 176.527 176.527 176.893 -0.366 RESID 56 (V): CA 64.004 64.004 65.939 -1.935 RESID 56 (V): CB 32.192 32.192 31.318 0.874 RESID 56 (V): H 7.774 7.774 7.169 0.605 RESID 57 (H): N 119.221 119.221 116.735 2.486 RESID 57 (H): HA 4.542 4.542 4.471 0.071 RESID 57 (H): CA 56.973 56.973 57.561 -0.588 RESID 57 (H): CB 29.608 29.608 30.383 -0.775 RESID 57 (H): H 8.201 8.201 7.585 0.616 RESID 58 (D): HA 4.580 4.580 4.515 0.065 RESID 58 (D): C 177.097 177.097 178.284 -1.187 RESID 58 (D): CA 55.021 55.021 56.462 -1.441 RESID 58 (D): CB 41.236 41.236 41.113 0.123 RESID 59 (S): N 116.347 116.347 115.964 0.383 RESID 59 (S): HA 4.372 4.372 4.180 0.192 RESID 59 (S): C 175.087 175.087 175.928 -0.841 RESID 59 (S): CA 59.207 59.207 61.204 -1.997 RESID 59 (S): CB 63.780 63.780 62.840 0.940 RESID 59 (S): H 8.134 8.134 8.520 -0.386 RESID 60 (A): N 125.097 125.097 122.930 2.167 RESID 60 (A): HA 4.253 4.253 4.118 0.135 RESID 60 (A): C 178.192 178.192 178.641 -0.449 RESID 60 (A): CA 53.561 53.561 54.231 -0.670 RESID 60 (A): CB 19.078 19.078 19.105 -0.028 RESID 60 (A): H 8.203 8.203 7.854 0.349 RESID 61 (E): N 118.432 118.432 116.591 1.841 RESID 61 (E): HA 4.200 4.200 4.429 -0.229 RESID 61 (E): C 177.036 177.036 176.669 0.367 RESID 61 (E): CA 57.224 57.224 56.425 0.799 RESID 61 (E): CB 30.228 30.228 31.168 -0.940 RESID 61 (E): H 8.095 8.095 7.916 0.179 RESID 62 (K): N 120.770 120.770 118.238 2.532 RESID 62 (K): HA 4.297 4.297 4.013 0.284 RESID 62 (K): C 177.450 177.450 175.153 2.297 RESID 62 (K): CA 56.826 56.826 57.498 -0.672 RESID 62 (K): CB 32.943 32.943 32.405 0.538 RESID 62 (K): H 7.969 7.969 8.025 -0.056 RESID 63 (G): N 108.912 108.912 108.508 0.404 RESID 63 (G): C 174.432 174.432 173.147 1.285 RESID 63 (G): CA 45.751 45.751 44.573 1.178 RESID 63 (G): H 8.287 8.287 8.315 -0.028 RESID 64 (K): N 120.529 120.529 119.468 1.061 RESID 64 (K): HA 4.298 4.298 4.278 0.020 RESID 64 (K): C 176.622 176.622 175.287 1.335 RESID 64 (K): CA 56.731 56.731 56.243 0.488 RESID 64 (K): CB 33.117 33.117 33.251 -0.134 RESID 64 (K): H 8.019 8.019 7.822 0.197 RESID 65 (D): N 120.673 120.673 118.718 1.955 RESID 65 (D): HA 4.580 4.580 4.780 -0.200 RESID 65 (D): C 176.226 176.226 174.531 1.695 RESID 65 (D): CA 54.783 54.783 53.569 1.214 RESID 65 (D): CB 41.172 41.172 42.050 -0.877 RESID 65 (D): H 8.296 8.296 8.144 0.152 RESID 66 (N): N 118.902 118.902 118.565 0.337 RESID 66 (N): HA 4.690 4.690 5.156 -0.466 RESID 66 (N): C 175.217 175.217 174.233 0.984 RESID 66 (N): CA 53.475 53.475 52.878 0.597 RESID 66 (N): CB 39.117 39.117 40.353 -1.236 RESID 66 (N): H 8.212 8.212 8.488 -0.276 RESID 67 (A): N 124.149 124.149 122.208 1.941 RESID 67 (A): HA 4.300 4.300 4.855 -0.555 RESID 67 (A): C 177.890 177.890 175.665 2.225 RESID 67 (A): CA 53.053 53.053 51.871 1.182 RESID 67 (A): CB 19.427 19.427 21.341 -1.914 RESID 67 (A): H 8.212 8.212 8.581 -0.369 RESID 68 (E): N 119.216 119.216 117.717 1.499 RESID 68 (E): HA 4.271 4.271 4.846 -0.575 RESID 68 (E): C 177.243 177.243 175.384 1.859 RESID 68 (E): CA 56.797 56.797 56.494 0.303 RESID 68 (E): CB 30.159 30.159 31.759 -1.599 RESID 68 (E): H 8.286 8.286 9.511 -1.225 RESID 69 (G): N 109.637 109.637 108.596 1.041 RESID 69 (G): C 174.371 174.371 172.800 1.571 RESID 69 (G): CA 45.634 45.634 45.021 0.613 RESID 69 (G): H 8.293 8.293 8.579 -0.286 RESID 70 (Q): N 119.629 119.629 117.707 1.922 RESID 70 (Q): HA 4.393 4.393 4.288 0.105 RESID 70 (Q): C 176.502 176.502 174.087 2.415 RESID 70 (Q): CA 56.046 56.046 55.764 0.282 RESID 70 (Q): CB 29.627 29.627 30.110 -0.483 RESID 70 (Q): H 8.201 8.201 8.411 -0.210 RESID 71 (G): N 109.977 109.977 109.748 0.229 RESID 71 (G): C 173.992 173.992 172.689 1.303 RESID 71 (G): CA 45.634 45.634 45.139 0.495 RESID 71 (G): H 8.424 8.424 8.795 -0.371 RESID 72 (E): N 120.532 120.532 121.016 -0.484 RESID 72 (E): HA 4.411 4.411 4.860 -0.449 RESID 72 (E): C 176.639 176.639 174.924 1.715 RESID 72 (E): CA 56.618 56.618 55.237 1.381 RESID 72 (E): CB 30.731 30.731 31.457 -0.726 RESID 72 (E): H 8.244 8.244 8.711 -0.467 RESID 73 (S): N 117.827 117.827 119.274 -1.447 RESID 73 (S): HA 4.589 4.589 4.587 0.002 RESID 73 (S): C 175.475 175.475 173.855 1.620 RESID 73 (S): CA 58.064 58.064 57.670 0.394 RESID 73 (S): CB 64.761 64.761 64.429 0.332 RESID 73 (S): H 8.689 8.689 8.429 0.260 RESID 74 (L): N 124.414 124.414 126.185 -1.771 RESID 74 (L): HA 4.201 4.201 4.052 0.149 RESID 74 (L): C 178.735 178.735 177.631 1.104 RESID 74 (L): CA 57.895 57.895 57.030 0.865 RESID 74 (L): CB 41.934 41.934 41.861 0.073 RESID 74 (L): H 8.514 8.514 8.480 0.034 RESID 75 (A): N 120.291 120.291 120.107 0.184 RESID 75 (A): HA 3.990 3.990 3.972 0.018 RESID 75 (A): C 179.046 179.046 180.076 -1.030 RESID 75 (A): CA 55.267 55.267 55.095 0.172 RESID 75 (A): CB 18.594 18.594 17.771 0.823 RESID 75 (A): H 8.160 8.160 8.253 -0.093 RESID 76 (D): N 117.288 117.288 117.509 -0.221 RESID 76 (D): HA 4.406 4.406 4.470 -0.064 RESID 76 (D): C 178.476 178.476 178.455 0.021 RESID 76 (D): CA 57.133 57.133 56.963 0.170 RESID 76 (D): CB 40.652 40.652 41.282 -0.630 RESID 76 (D): H 7.773 7.773 7.966 -0.193 RESID 77 (Q): N 119.454 119.454 119.544 -0.090 RESID 77 (Q): HA 4.162 4.162 4.191 -0.029 RESID 77 (Q): C 178.037 178.037 177.838 0.199 RESID 77 (Q): CA 58.381 58.381 57.965 0.416 RESID 77 (Q): CB 29.480 29.480 28.284 1.196 RESID 77 (Q): H 7.994 7.994 7.448 0.546 RESID 78 (A): N 121.577 121.577 123.809 -2.232 RESID 78 (A): HA 4.149 4.149 4.178 -0.029 RESID 78 (A): C 178.977 178.977 179.720 -0.743 RESID 78 (A): CA 55.131 55.131 55.236 -0.105 RESID 78 (A): CB 18.655 18.655 18.224 0.431 RESID 78 (A): H 8.498 8.498 8.474 0.024 RESID 79 (R): N 117.138 117.138 118.213 -1.075 RESID 79 (R): HA 4.012 4.012 4.070 -0.058 RESID 79 (R): C 175.449 175.449 178.748 -3.299 RESID 79 (R): CA 59.503 59.503 58.992 0.511 RESID 79 (R): CB 30.146 30.146 29.752 0.394 RESID 79 (R): H 8.101 8.101 7.700 0.401 RESID 80 (D): N 120.784 120.784 119.807 0.977 RESID 80 (D): HA 4.513 4.513 4.520 -0.007 RESID 80 (D): C 178.882 178.882 178.526 0.356 RESID 80 (D): CA 56.876 56.876 57.109 -0.233 RESID 80 (D): CB 40.328 40.328 41.087 -0.759 RESID 80 (D): H 8.000 8.000 7.621 0.379 RESID 81 (Y): N 120.298 120.298 121.512 -1.214 RESID 81 (Y): HA 4.431 4.431 4.310 0.121 RESID 81 (Y): C 177.855 177.855 177.811 0.044 RESID 81 (Y): CA 60.834 60.834 60.346 0.487 RESID 81 (Y): CB 38.478 38.478 38.728 -0.250 RESID 81 (Y): H 8.127 8.127 7.778 0.349 RESID 82 (M): N 118.452 118.452 117.635 0.817 RESID 82 (M): HA 4.239 4.239 3.948 0.291 RESID 82 (M): C 178.175 178.175 178.745 -0.570 RESID 82 (M): CA 58.757 58.757 58.335 0.422 RESID 82 (M): CB 32.631 32.631 32.033 0.598 RESID 82 (M): H 8.382 8.382 8.731 -0.349 RESID 83 (G): N 106.740 106.740 105.446 1.294 RESID 83 (G): C 176.717 176.717 175.207 1.510 RESID 83 (G): CA 47.331 47.331 47.214 0.117 RESID 83 (G): H 8.308 8.308 8.014 0.294 RESID 84 (A): N 125.357 125.357 123.001 2.356 RESID 84 (A): HA 4.287 4.287 4.296 -0.009 RESID 84 (A): C 180.149 180.149 179.116 1.033 RESID 84 (A): CA 54.648 54.648 54.131 0.517 RESID 84 (A): CB 18.541 18.541 18.408 0.133 RESID 84 (A): H 7.905 7.905 7.529 0.376 RESID 85 (A): N 121.332 121.332 121.458 -0.126 RESID 85 (A): HA 4.025 4.025 4.015 0.010 RESID 85 (A): C 178.847 178.847 179.578 -0.731 RESID 85 (A): CA 55.283 55.283 54.737 0.546 RESID 85 (A): CB 18.487 18.487 18.285 0.202 RESID 85 (A): H 8.341 8.341 7.763 0.578 RESID 86 (K): N 116.980 116.980 119.701 -2.721 RESID 86 (K): HA 3.872 3.872 3.899 -0.027 RESID 86 (K): C 178.485 178.485 178.748 -0.263 RESID 86 (K): CA 60.193 60.193 59.927 0.266 RESID 86 (K): CB 32.331 32.331 32.199 0.132 RESID 86 (K): H 8.360 8.360 7.816 0.544 RESID 87 (S): N 113.632 113.632 114.194 -0.562 RESID 87 (S): HA 4.299 4.299 4.066 0.233 RESID 87 (S): C 176.467 176.467 176.469 -0.002 RESID 87 (S): CA 61.614 61.614 61.472 0.142 RESID 87 (S): CB 63.064 63.064 62.921 0.143 RESID 87 (S): H 7.863 7.863 7.640 0.223 RESID 88 (K): N 120.925 120.925 121.350 -0.425 RESID 88 (K): HA 4.345 4.345 4.037 0.308 RESID 88 (K): C 178.502 178.502 178.917 -0.415 RESID 88 (K): CA 57.696 57.696 58.559 -0.863 RESID 88 (K): CB 32.011 32.011 32.179 -0.168 RESID 88 (K): H 7.843 7.843 7.476 0.367 RESID 89 (L): N 119.955 119.955 120.930 -0.975 RESID 89 (L): HA 4.105 4.105 3.903 0.202 RESID 89 (L): C 178.209 178.209 178.415 -0.206 RESID 89 (L): CA 58.197 58.197 57.997 0.200 RESID 89 (L): CB 41.631 41.631 41.632 -0.001 RESID 89 (L): H 8.174 8.174 8.404 -0.230 RESID 90 (N): N 117.013 117.013 116.451 0.562 RESID 90 (N): HA 4.393 4.393 4.362 0.031 RESID 90 (N): C 174.164 174.164 177.506 -3.342 RESID 90 (N): CA 57.166 57.166 56.821 0.345 RESID 90 (N): CB 38.952 38.952 38.290 0.662 RESID 90 (N): H 8.223 8.223 8.267 -0.044 RESID 91 (D): N 119.959 119.959 118.702 1.257 RESID 91 (D): HA 4.457 4.457 4.469 -0.012 RESID 91 (D): C 178.804 178.804 177.769 1.035 RESID 91 (D): CA 57.438 57.438 57.446 -0.008 RESID 91 (D): CB 40.179 40.179 40.664 -0.485 RESID 91 (D): H 8.043 8.043 7.493 0.550 RESID 92 (A): N 123.900 123.900 122.560 1.340 RESID 92 (A): HA 4.203 4.203 4.282 -0.079 RESID 92 (A): C 178.951 178.951 179.586 -0.635 RESID 92 (A): CA 55.537 55.537 54.980 0.557 RESID 92 (A): CB 18.504 18.504 18.760 -0.256 RESID 92 (A): H 8.256 8.256 7.624 0.632 RESID 93 (V): N 118.228 118.228 119.583 -1.355 RESID 93 (V): HA 3.594 3.594 3.548 0.046 RESID 93 (V): C 178.761 178.761 178.117 0.644 RESID 93 (V): CA 67.157 67.157 66.746 0.411 RESID 93 (V): CB 31.795 31.795 30.420 1.375 RESID 93 (V): H 8.449 8.449 8.670 -0.221 RESID 94 (E): N 120.485 120.485 119.423 1.062 RESID 94 (E): HA 4.045 4.045 3.954 0.091 RESID 94 (E): C 179.347 179.347 179.367 -0.020 RESID 94 (E): CA 59.631 59.631 60.089 -0.458 RESID 94 (E): CB 29.531 29.531 29.529 0.003 RESID 94 (E): H 8.175 8.175 7.855 0.320 RESID 95 (Y): N 120.806 120.806 119.566 1.240 RESID 95 (Y): HA 4.228 4.228 4.285 -0.057 RESID 95 (Y): C 178.407 178.407 177.568 0.839 RESID 95 (Y): CA 61.561 61.561 61.173 0.388 RESID 95 (Y): CB 38.631 38.631 38.545 0.086 RESID 95 (Y): H 8.197 8.197 7.388 0.809 RESID 96 (V): N 118.584 118.584 119.822 -1.238 RESID 96 (V): HA 3.483 3.483 3.595 -0.112 RESID 96 (V): C 177.752 177.752 177.817 -0.065 RESID 96 (V): CA 66.680 66.680 67.143 -0.463 RESID 96 (V): CB 32.022 32.022 31.534 0.488 RESID 96 (V): H 8.525 8.525 8.504 0.021 RESID 97 (S): N 114.566 114.566 114.816 -0.250 RESID 97 (S): HA 4.080 4.080 4.129 -0.049 RESID 97 (S): C 176.803 176.803 177.049 -0.246 RESID 97 (S): CA 61.800 61.800 62.450 -0.650 RESID 97 (S): CB 63.258 63.258 62.814 0.444 RESID 97 (S): H 8.642 8.642 8.795 -0.153 RESID 98 (G): N 107.586 107.586 107.284 0.302 RESID 98 (G): C 175.553 175.553 175.224 0.329 RESID 98 (G): CA 46.556 46.556 46.047 0.509 RESID 98 (G): H 7.926 7.926 7.665 0.261 RESID 99 (R): N 119.948 119.948 120.446 -0.498 RESID 99 (R): HA 4.203 4.203 4.171 0.032 RESID 99 (R): C 177.830 177.830 178.560 -0.730 RESID 99 (R): CA 57.129 57.129 57.839 -0.710 RESID 99 (R): CB 30.212 30.212 30.543 -0.331 RESID 99 (R): H 7.611 7.611 7.473 0.138 RESID 100 (V): N 116.709 116.709 117.870 -1.161 RESID 100 (V): HA 3.940 3.940 3.825 0.115 RESID 100 (V): C 176.381 176.381 177.365 -0.984 RESID 100 (V): CA 63.931 63.931 65.489 -1.558 RESID 100 (V): CB 32.331 32.331 31.830 0.501 RESID 100 (V): H 7.906 7.906 8.355 -0.449 RESID 101 (H): N 117.584 117.584 119.396 -1.812 RESID 101 (H): HA 4.775 4.775 4.645 0.130 RESID 101 (H): C 175.484 175.484 174.018 1.466 RESID 101 (H): CA 55.862 55.862 55.533 0.329 RESID 101 (H): CB 29.517 29.517 29.176 0.341 RESID 101 (H): H 8.061 8.061 7.562 0.498 RESID 102 (G): N 109.164 109.164 109.505 -0.341 RESID 102 (G): C 174.121 174.121 172.775 1.346 RESID 102 (G): CA 45.719 45.719 45.262 0.457 RESID 102 (G): H 7.990 7.990 8.100 -0.110 RESID 103 (E): N 120.493 120.493 118.657 1.836 RESID 103 (E): HA 4.315 4.315 4.619 -0.304 RESID 103 (E): C 176.467 176.467 175.450 1.017 RESID 103 (E): CA 56.451 56.451 55.808 0.643 RESID 103 (E): CB 30.731 30.731 31.543 -0.812 RESID 103 (E): H 8.320 8.320 8.563 -0.243 RESID 104 (E): N 122.018 122.018 119.430 2.588 RESID 104 (E): HA 4.263 4.263 4.562 -0.299 RESID 104 (E): C 175.820 175.820 175.022 0.798 RESID 104 (E): CA 56.480 56.480 55.888 0.592 RESID 104 (E): CB 30.654 30.654 30.890 -0.235 RESID 104 (E): H 8.358 8.358 8.534 -0.176 RESID 105 (D): N 122.625 122.625 120.004 2.621 RESID 105 (D): HA 4.898 4.898 4.933 -0.035 RESID 105 (D): CA 51.728 51.728 52.621 -0.893 RESID 105 (D): CB 41.614 41.614 40.734 0.880 RESID 105 (D): H 8.350 8.350 7.910 0.440 RESID 106 (P): HA 4.466 4.466 4.576 -0.110 RESID 106 (P): C 177.605 177.605 175.762 1.843 RESID 106 (P): CA 63.921 63.921 62.839 1.082 RESID 106 (P): CB 32.296 32.296 32.373 -0.077 RESID 107 (T): N 111.954 111.954 112.213 -0.259 RESID 107 (T): HA 4.281 4.281 4.393 -0.112 RESID 107 (T): C 174.889 174.889 173.115 1.774 RESID 107 (T): CA 62.896 62.896 61.350 1.546 RESID 107 (T): CB 69.593 69.593 70.806 -1.213 RESID 107 (T): H 8.355 8.355 7.785 0.570 RESID 108 (K): N 123.177 123.177 120.729 2.448 RESID 108 (K): HA 4.355 4.355 4.101 0.254 RESID 108 (K): C 175.406 175.406 175.968 -0.562 RESID 108 (K): CA 56.252 56.252 57.244 -0.992 RESID 108 (K): CB 32.964 32.964 32.556 0.408 RESID 108 (K): H 7.739 7.739 8.783 -1.044 N HA C CA CB H RESID 3 (D): ----- -0.871 1.299 1.723 -0.973 ----- RESID 4 (A): 2.370 -0.084 1.425 1.373 -0.876 -0.070 RESID 5 (G): -0.442 ----- 0.344 0.676 ----- -0.097 RESID 6 (R): -1.454 -0.031 0.736 0.144 -0.068 -0.368 RESID 7 (K): 2.275 -0.276 -0.381 1.334 -1.653 0.087 RESID 8 (G): -1.671 ----- -1.377 -1.056 ----- -0.939 RESID 9 (F): -0.914 -0.171 -0.070 2.164 0.235 -0.154 RESID 10 (G): -0.687 ----- -0.206 -0.438 ----- 0.331 RESID 11 (E): -0.599 0.187 -4.129 -0.504 0.488 0.290 RESID 12 (K): 0.673 0.109 -0.287 0.315 0.800 0.477 RESID 13 (A): -1.413 0.115 -1.544 -0.481 0.628 -0.157 RESID 14 (S): -1.479 -0.040 -0.825 -0.990 0.186 -0.155 RESID 15 (E): -0.362 0.035 -0.107 -0.353 0.306 0.346 RESID 16 (A): -0.725 0.174 -1.636 -1.007 0.155 -0.291 RESID 17 (L): 1.026 0.269 -1.087 -2.320 1.006 0.119 RESID 18 (K): 1.507 0.143 ----- -0.817 0.438 0.317 RESID 19 (P): ----- 0.024 1.163 0.633 0.020 ----- RESID 20 (D): 3.408 -0.104 1.804 0.286 0.647 0.029 RESID 21 (S): 2.067 -0.261 1.371 1.229 -1.045 0.367 RESID 22 (Q): 1.645 -0.201 -0.348 0.762 -0.638 -0.129 RESID 23 (K): -0.622 -0.145 0.509 0.341 1.115 -0.020 RESID 24 (S): 5.563 0.386 0.924 -1.063 1.169 0.117 RESID 25 (Y): 0.929 0.132 0.874 -0.635 -0.248 0.386 RESID 26 (A): -0.192 0.167 -0.411 -0.251 0.546 -0.055 RESID 27 (E): -0.890 -0.068 0.157 0.362 0.204 0.028 RESID 28 (Q): -0.864 0.305 0.270 0.071 0.989 0.571 RESID 29 (G): 0.976 ----- -1.224 0.802 ----- 0.155 RESID 30 (K): -0.835 0.063 -0.285 0.182 0.169 0.903 RESID 31 (E): 1.525 0.014 -1.306 0.259 0.063 -0.081 RESID 32 (Y): -1.490 0.086 0.169 -0.127 0.335 0.261 RESID 33 (I): -1.156 0.084 -0.579 -0.965 0.498 0.046 RESID 34 (T): -2.349 -0.102 0.303 -0.565 0.627 0.200 RESID 35 (D): 0.646 0.072 -0.037 0.014 1.149 0.044 RESID 36 (K): -2.903 0.095 -0.630 -1.891 -0.348 0.398 RESID 37 (A): 0.232 -0.006 -0.842 0.071 0.262 0.239 RESID 38 (D): -1.733 -0.101 -0.070 -0.026 0.122 0.432 RESID 39 (K): -2.056 0.075 -0.482 -1.275 0.044 0.336 RESID 40 (V): -3.087 -0.044 -0.857 -0.629 1.084 -0.611 RESID 41 (A): 1.557 -0.119 -0.743 -0.105 0.109 0.620 RESID 42 (G): -1.453 ----- -1.145 -0.421 ----- -0.229 RESID 43 (K): -0.053 0.141 0.598 -0.149 0.682 -0.310 RESID 44 (V): -2.871 -0.018 0.058 1.197 -1.128 0.532 RESID 45 (Q): -0.673 0.539 ----- -2.075 1.327 -0.469 RESID 46 (P): ----- -0.108 1.052 0.538 -0.010 ----- RESID 47 (E): 1.601 -0.013 1.053 0.250 1.134 -0.071 RESID 48 (D): -0.248 -0.207 -0.132 1.268 0.796 0.034 RESID 49 (N): -0.472 -0.220 0.972 1.239 -1.599 0.363 RESID 50 (K): 1.017 -0.293 1.281 1.228 0.254 -0.351 RESID 51 (G): -3.286 ----- 1.183 1.420 ----- -0.139 RESID 52 (V): -3.350 -0.314 -0.715 1.141 0.185 -0.254 RESID 53 (F): -3.003 0.322 -1.244 -2.440 0.741 -0.353 RESID 54 (Q): 2.517 0.114 -1.350 -1.504 1.269 -0.761 RESID 55 (G): 1.491 ----- -0.263 -0.176 ----- -0.087 RESID 56 (V): -2.513 0.424 -0.366 -1.935 0.874 0.605 RESID 57 (H): 2.486 0.071 ----- -0.588 -0.775 0.616 RESID 58 (D): ----- 0.065 -1.187 -1.441 0.123 ----- RESID 59 (S): 0.383 0.192 -0.841 -1.997 0.940 -0.386 RESID 60 (A): 2.167 0.135 -0.449 -0.670 -0.028 0.349 RESID 61 (E): 1.841 -0.229 0.367 0.799 -0.940 0.179 RESID 62 (K): 2.532 0.284 2.297 -0.672 0.538 -0.056 RESID 63 (G): 0.404 ----- 1.285 1.178 ----- -0.028 RESID 64 (K): 1.061 0.020 1.335 0.488 -0.134 0.197 RESID 65 (D): 1.955 -0.200 1.695 1.214 -0.877 0.152 RESID 66 (N): 0.337 -0.466 0.984 0.597 -1.236 -0.276 RESID 67 (A): 1.941 -0.555 2.225 1.182 -1.914 -0.369 RESID 68 (E): 1.499 -0.575 1.859 0.303 -1.599 -1.225 RESID 69 (G): 1.041 ----- 1.571 0.613 ----- -0.286 RESID 70 (Q): 1.922 0.105 2.415 0.282 -0.483 -0.210 RESID 71 (G): 0.229 ----- 1.303 0.495 ----- -0.371 RESID 72 (E): -0.484 -0.449 1.715 1.381 -0.726 -0.467 RESID 73 (S): -1.447 0.002 1.620 0.394 0.332 0.260 RESID 74 (L): -1.771 0.149 1.104 0.865 0.073 0.034 RESID 75 (A): 0.184 0.018 -1.030 0.172 0.823 -0.093 RESID 76 (D): -0.221 -0.064 0.021 0.170 -0.630 -0.193 RESID 77 (Q): -0.090 -0.029 0.199 0.416 1.196 0.546 RESID 78 (A): -2.232 -0.029 -0.743 -0.105 0.431 0.024 RESID 79 (R): -1.075 -0.058 -3.299 0.511 0.394 0.401 RESID 80 (D): 0.977 -0.007 0.356 -0.233 -0.759 0.379 RESID 81 (Y): -1.214 0.121 0.044 0.487 -0.250 0.349 RESID 82 (M): 0.817 0.291 -0.570 0.422 0.598 -0.349 RESID 83 (G): 1.294 ----- 1.510 0.117 ----- 0.294 RESID 84 (A): 2.356 -0.009 1.033 0.517 0.133 0.376 RESID 85 (A): -0.126 0.010 -0.731 0.546 0.202 0.578 RESID 86 (K): -2.721 -0.027 -0.263 0.266 0.132 0.544 RESID 87 (S): -0.562 0.233 -0.002 0.142 0.143 0.223 RESID 88 (K): -0.425 0.308 -0.415 -0.863 -0.168 0.367 RESID 89 (L): -0.975 0.202 -0.206 0.200 -0.001 -0.230 RESID 90 (N): 0.562 0.031 -3.342 0.345 0.662 -0.044 RESID 91 (D): 1.257 -0.012 1.035 -0.008 -0.485 0.550 RESID 92 (A): 1.340 -0.079 -0.635 0.557 -0.256 0.632 RESID 93 (V): -1.355 0.046 0.644 0.411 1.375 -0.221 RESID 94 (E): 1.062 0.091 -0.020 -0.458 0.003 0.320 RESID 95 (Y): 1.240 -0.057 0.839 0.388 0.086 0.809 RESID 96 (V): -1.238 -0.112 -0.065 -0.463 0.488 0.021 RESID 97 (S): -0.250 -0.049 -0.246 -0.650 0.444 -0.153 RESID 98 (G): 0.302 ----- 0.329 0.509 ----- 0.261 RESID 99 (R): -0.498 0.032 -0.730 -0.710 -0.331 0.138 RESID 100 (V): -1.161 0.115 -0.984 -1.558 0.501 -0.449 RESID 101 (H): -1.812 0.130 1.466 0.329 0.341 0.498 RESID 102 (G): -0.341 ----- 1.346 0.457 ----- -0.110 RESID 103 (E): 1.836 -0.304 1.017 0.643 -0.812 -0.243 RESID 104 (E): 2.588 -0.299 0.798 0.592 -0.235 -0.176 RESID 105 (D): 2.621 -0.035 ----- -0.893 0.880 0.440 RESID 106 (P): ----- -0.110 1.843 1.082 -0.077 ----- RESID 107 (T): -0.259 -0.112 1.774 1.546 -1.213 0.570 RESID 108 (K): 2.448 0.254 -0.562 -0.992 0.408 -1.044 DATA CS_STAT_INFO N RMS: 1.683 ppm Count: 101 Average Difference: -0.075 +/- 1.689 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 120 Average Difference: -0.003 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 102 Average Difference: -0.123 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 107 Average Difference: -0.060 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 0.742 ppm Count: 94 Average Difference: -0.087 +/- 0.741 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 101 Average Difference: -0.056 +/- 0.391 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 5.039 -0.493 RESID 2 (S): CA 58.499 58.499 57.106 1.393 RESID 2 (S): CB 64.011 64.011 64.325 -0.314 RESID 3 (D): HA 4.602 4.602 5.061 -0.459 RESID 3 (D): C 176.010 176.010 174.929 1.081 RESID 3 (D): CA 54.736 54.736 53.981 0.755 RESID 3 (D): CB 41.269 41.269 41.488 -0.219 RESID 4 (A): N 123.253 123.253 120.338 2.915 RESID 4 (A): HA 4.326 4.326 4.410 -0.084 RESID 4 (A): C 178.097 178.097 176.024 2.073 RESID 4 (A): CA 52.847 52.847 51.762 1.085 RESID 4 (A): CB 19.323 19.323 20.814 -1.491 RESID 4 (A): H 8.095 8.095 8.079 0.016 RESID 5 (G): N 107.651 107.651 106.719 0.932 RESID 5 (G): C 174.828 174.828 173.100 1.728 RESID 5 (G): CA 45.448 45.448 44.766 0.682 RESID 5 (G): H 8.167 8.167 8.947 -0.780 RESID 6 (R): N 120.230 120.230 119.335 0.895 RESID 6 (R): HA 4.349 4.349 3.999 0.350 RESID 6 (R): C 176.562 176.562 175.251 1.311 RESID 6 (R): CA 56.399 56.399 56.611 -0.212 RESID 6 (R): CB 30.831 30.831 29.993 0.838 RESID 6 (R): H 8.060 8.060 8.562 -0.502 RESID 7 (K): N 121.076 121.076 115.838 5.238 RESID 7 (K): HA 4.257 4.257 4.038 0.219 RESID 7 (K): C 177.010 177.010 177.626 -0.616 RESID 7 (K): CA 56.920 56.920 56.512 0.408 RESID 7 (K): CB 32.831 32.831 32.106 0.725 RESID 7 (K): H 8.181 8.181 8.409 -0.228 RESID 8 (G): N 108.196 108.196 107.900 0.296 RESID 8 (G): C 174.828 174.828 175.594 -0.766 RESID 8 (G): CA 45.829 45.829 46.486 -0.657 RESID 8 (G): H 8.141 8.141 8.587 -0.446 RESID 9 (F): N 120.374 120.374 122.763 -2.389 RESID 9 (F): HA 4.392 4.392 4.720 -0.328 RESID 9 (F): C 176.898 176.898 176.856 0.042 RESID 9 (F): CA 59.980 59.980 58.572 1.408 RESID 9 (F): CB 39.553 39.553 38.890 0.663 RESID 9 (F): H 8.072 8.072 8.353 -0.281 RESID 10 (G): N 107.944 107.944 108.256 -0.312 RESID 10 (G): C 175.441 175.441 176.256 -0.815 RESID 10 (G): CA 46.822 46.822 47.268 -0.446 RESID 10 (G): H 8.431 8.431 8.624 -0.193 RESID 11 (E): N 121.098 121.098 121.852 -0.754 RESID 11 (E): HA 4.100 4.100 4.036 0.064 RESID 11 (E): C 175.234 175.234 179.391 -4.157 RESID 11 (E): CA 58.971 58.971 60.093 -1.122 RESID 11 (E): CB 29.898 29.898 29.530 0.368 RESID 11 (E): H 8.003 8.003 8.633 -0.630 RESID 12 (K): N 119.103 119.103 118.143 0.960 RESID 12 (K): HA 4.144 4.144 4.007 0.137 RESID 12 (K): C 178.520 178.520 178.931 -0.411 RESID 12 (K): CA 58.337 58.337 58.273 0.064 RESID 12 (K): CB 32.394 32.394 31.641 0.753 RESID 12 (K): H 7.930 7.930 7.603 0.327 RESID 13 (A): N 121.534 121.534 122.645 -1.111 RESID 13 (A): HA 4.011 4.011 3.887 0.124 RESID 13 (A): C 178.364 178.364 179.878 -1.514 RESID 13 (A): CA 54.728 54.728 55.158 -0.430 RESID 13 (A): CB 18.460 18.460 17.846 0.614 RESID 13 (A): H 8.216 8.216 8.353 -0.137 RESID 14 (S): N 111.263 111.263 113.551 -2.288 RESID 14 (S): HA 4.114 4.114 4.110 0.004 RESID 14 (S): C 176.148 176.148 177.104 -0.956 RESID 14 (S): CA 61.159 61.159 62.172 -1.013 RESID 14 (S): CB 63.250 63.250 63.008 0.242 RESID 14 (S): H 8.000 8.000 8.013 -0.013 RESID 15 (E): N 119.902 119.902 120.767 -0.865 RESID 15 (E): HA 4.166 4.166 4.072 0.094 RESID 15 (E): C 177.493 177.493 178.154 -0.661 RESID 15 (E): CA 58.013 58.013 58.996 -0.983 RESID 15 (E): CB 29.941 29.941 29.563 0.378 RESID 15 (E): H 7.724 7.724 7.631 0.093 RESID 16 (A): N 120.687 120.687 122.126 -1.439 RESID 16 (A): HA 4.261 4.261 3.996 0.265 RESID 16 (A): C 177.933 177.933 179.255 -1.322 RESID 16 (A): CA 53.775 53.775 55.055 -1.280 RESID 16 (A): CB 19.544 19.544 18.883 0.661 RESID 16 (A): H 7.726 7.726 7.882 -0.156 RESID 17 (L): N 116.559 116.559 116.251 0.308 RESID 17 (L): HA 4.359 4.359 4.116 0.243 RESID 17 (L): C 176.277 176.277 178.104 -1.827 RESID 17 (L): CA 54.934 54.934 56.816 -1.882 RESID 17 (L): CB 42.564 42.564 41.657 0.907 RESID 17 (L): H 7.634 7.634 7.533 0.101 RESID 18 (K): N 120.269 120.269 120.298 -0.029 RESID 18 (K): HA 4.567 4.567 4.207 0.360 RESID 18 (K): CA 54.489 54.489 55.906 -1.417 RESID 18 (K): CB 32.520 32.520 31.224 1.296 RESID 18 (K): H 7.761 7.761 7.572 0.189 RESID 19 (P): HA 4.443 4.443 4.370 0.073 RESID 19 (P): C 176.984 176.984 176.338 0.646 RESID 19 (P): CA 63.833 63.833 62.412 1.421 RESID 19 (P): CB 32.247 32.247 32.421 -0.174 RESID 20 (D): N 119.103 119.103 118.557 0.546 RESID 20 (D): HA 4.602 4.602 4.428 0.174 RESID 20 (D): C 176.639 176.639 176.164 0.475 RESID 20 (D): CA 54.497 54.497 54.313 0.184 RESID 20 (D): CB 41.231 41.231 40.872 0.359 RESID 20 (D): H 8.383 8.383 8.305 0.078 RESID 21 (S): N 115.970 115.970 114.432 1.538 RESID 21 (S): HA 4.376 4.376 4.317 0.059 RESID 21 (S): C 174.889 174.889 174.627 0.262 RESID 21 (S): CA 59.093 59.093 58.365 0.728 RESID 21 (S): CB 63.860 63.860 63.708 0.152 RESID 21 (S): H 8.054 8.054 8.132 -0.078 RESID 22 (Q): N 120.766 120.766 120.910 -0.144 RESID 22 (Q): HA 4.278 4.278 4.125 0.153 RESID 22 (Q): C 175.984 175.984 175.136 0.848 RESID 22 (Q): CA 56.739 56.739 56.715 0.024 RESID 22 (Q): CB 29.191 29.191 28.864 0.327 RESID 22 (Q): H 8.452 8.452 8.414 0.038 RESID 23 (K): N 120.410 120.410 122.877 -2.467 RESID 23 (K): HA 4.337 4.337 4.756 -0.419 RESID 23 (K): C 176.191 176.191 175.573 0.618 RESID 23 (K): CA 56.208 56.208 55.315 0.893 RESID 23 (K): CB 33.736 33.736 33.844 -0.108 RESID 23 (K): H 7.935 7.935 8.078 -0.143 RESID 24 (S): N 117.302 117.302 114.210 3.092 RESID 24 (S): HA 4.492 4.492 4.775 -0.283 RESID 24 (S): C 175.717 175.717 174.357 1.360 RESID 24 (S): CA 58.145 58.145 57.364 0.782 RESID 24 (S): CB 63.815 63.815 64.360 -0.545 RESID 24 (S): H 8.365 8.365 7.997 0.368 RESID 25 (Y): N 121.904 121.904 124.058 -2.154 RESID 25 (Y): HA 4.382 4.382 4.353 0.029 RESID 25 (Y): C 177.752 177.752 177.565 0.187 RESID 25 (Y): CA 60.945 60.945 61.634 -0.689 RESID 25 (Y): CB 37.821 37.821 38.010 -0.189 RESID 25 (Y): H 8.205 8.205 8.785 -0.580 RESID 26 (A): N 121.123 121.123 120.441 0.682 RESID 26 (A): HA 4.057 4.057 4.009 0.048 RESID 26 (A): C 179.037 179.037 180.161 -1.124 RESID 26 (A): CA 55.537 55.537 55.175 0.361 RESID 26 (A): CB 18.474 18.474 17.764 0.710 RESID 26 (A): H 8.233 8.233 8.512 -0.279 RESID 27 (E): N 117.313 117.313 118.073 -0.760 RESID 27 (E): HA 4.017 4.017 4.099 -0.082 RESID 27 (E): C 179.166 179.166 179.055 0.111 RESID 27 (E): CA 59.478 59.478 59.365 0.113 RESID 27 (E): CB 29.866 29.866 29.737 0.129 RESID 27 (E): H 7.922 7.922 7.903 0.019 RESID 28 (Q): N 118.602 118.602 119.805 -1.203 RESID 28 (Q): HA 4.188 4.188 3.962 0.226 RESID 28 (Q): C 179.132 179.132 178.899 0.233 RESID 28 (Q): CA 58.845 58.845 58.741 0.104 RESID 28 (Q): CB 29.382 29.382 28.482 0.900 RESID 28 (Q): H 8.179 8.179 7.847 0.332 RESID 29 (G): N 107.984 107.984 106.838 1.146 RESID 29 (G): C 174.518 174.518 175.659 -1.141 RESID 29 (G): CA 47.586 47.586 46.636 0.950 RESID 29 (G): H 8.804 8.804 8.369 0.435 RESID 30 (K): N 121.339 121.339 122.325 -0.986 RESID 30 (K): HA 3.961 3.961 3.847 0.114 RESID 30 (K): C 178.925 178.925 179.065 -0.140 RESID 30 (K): CA 60.400 60.400 60.168 0.232 RESID 30 (K): CB 32.427 32.427 32.285 0.142 RESID 30 (K): H 8.406 8.406 7.473 0.933 RESID 31 (E): N 119.880 119.880 118.902 0.978 RESID 31 (E): HA 4.040 4.040 4.094 -0.054 RESID 31 (E): C 177.761 177.761 179.232 -1.471 RESID 31 (E): CA 59.531 59.531 58.904 0.627 RESID 31 (E): CB 29.531 29.531 29.486 0.045 RESID 31 (E): H 8.090 8.090 8.138 -0.048 RESID 32 (Y): N 119.786 119.786 121.186 -1.400 RESID 32 (Y): HA 4.271 4.271 4.141 0.130 RESID 32 (Y): C 178.054 178.054 177.579 0.475 RESID 32 (Y): CA 61.720 61.720 61.783 -0.063 RESID 32 (Y): CB 38.931 38.931 38.613 0.318 RESID 32 (Y): H 8.052 8.052 7.751 0.301 RESID 33 (I): N 116.856 116.856 118.027 -1.171 RESID 33 (I): HA 3.792 3.792 3.613 0.179 RESID 33 (I): C 177.519 177.519 177.882 -0.363 RESID 33 (I): CA 64.019 64.019 65.097 -1.078 RESID 33 (I): CB 38.111 38.111 37.693 0.418 RESID 33 (I): H 8.249 8.249 8.233 0.016 RESID 34 (T): N 114.203 114.203 113.730 0.473 RESID 34 (T): HA 3.934 3.934 3.756 0.178 RESID 34 (T): C 176.579 176.579 176.665 -0.086 RESID 34 (T): CA 66.459 66.459 66.591 -0.132 RESID 34 (T): CB 68.845 68.845 68.404 0.441 RESID 34 (T): H 8.254 8.254 8.166 0.088 RESID 35 (D): N 121.116 121.116 120.640 0.476 RESID 35 (D): HA 4.496 4.496 4.347 0.149 RESID 35 (D): C 177.933 177.933 178.451 -0.518 RESID 35 (D): CA 57.062 57.062 57.343 -0.281 RESID 35 (D): CB 41.828 41.828 40.778 1.050 RESID 35 (D): H 7.880 7.880 7.971 -0.091 RESID 36 (K): N 116.457 116.457 118.841 -2.384 RESID 36 (K): HA 4.157 4.157 4.044 0.113 RESID 36 (K): C 177.968 177.968 178.658 -0.690 RESID 36 (K): CA 56.871 56.871 58.688 -1.817 RESID 36 (K): CB 31.913 31.913 32.279 -0.366 RESID 36 (K): H 7.677 7.677 7.475 0.202 RESID 37 (A): N 121.588 121.588 121.646 -0.058 RESID 37 (A): HA 4.005 4.005 4.113 -0.108 RESID 37 (A): C 178.795 178.795 179.896 -1.101 RESID 37 (A): CA 55.331 55.331 54.910 0.421 RESID 37 (A): CB 18.474 18.474 18.143 0.331 RESID 37 (A): H 8.296 8.296 8.241 0.055 RESID 38 (D): N 116.490 116.490 118.975 -2.485 RESID 38 (D): HA 4.409 4.409 4.493 -0.084 RESID 38 (D): C 178.347 178.347 178.466 -0.119 RESID 38 (D): CA 56.729 56.729 57.249 -0.520 RESID 38 (D): CB 41.048 41.048 41.082 -0.034 RESID 38 (D): H 8.046 8.046 8.037 0.009 RESID 39 (K): N 118.627 118.627 120.884 -2.257 RESID 39 (K): HA 4.148 4.148 4.087 0.061 RESID 39 (K): C 178.588 178.588 178.940 -0.352 RESID 39 (K): CA 58.226 58.226 59.566 -1.341 RESID 39 (K): CB 32.657 32.657 32.639 0.018 RESID 39 (K): H 7.757 7.757 7.790 -0.033 RESID 40 (V): N 116.146 116.146 118.727 -2.581 RESID 40 (V): HA 3.909 3.909 3.746 0.163 RESID 40 (V): C 176.683 176.683 176.904 -0.221 RESID 40 (V): CA 64.408 64.408 65.601 -1.193 RESID 40 (V): CB 32.334 32.334 31.711 0.623 RESID 40 (V): H 7.792 7.792 7.997 -0.205 RESID 41 (A): N 122.561 122.561 120.794 1.767 RESID 41 (A): HA 4.123 4.123 4.238 -0.115 RESID 41 (A): C 179.106 179.106 180.159 -1.053 RESID 41 (A): CA 54.529 54.529 54.488 0.041 RESID 41 (A): CB 18.601 18.601 18.670 -0.069 RESID 41 (A): H 8.094 8.094 7.470 0.624 RESID 42 (G): N 105.072 105.072 106.851 -1.779 RESID 42 (G): C 174.941 174.941 175.924 -0.983 RESID 42 (G): CA 46.027 46.027 46.503 -0.476 RESID 42 (G): H 8.044 8.044 8.274 -0.230 RESID 43 (K): N 119.123 119.123 118.690 0.433 RESID 43 (K): HA 4.341 4.341 4.131 0.210 RESID 43 (K): C 176.631 176.631 177.010 -0.379 RESID 43 (K): CA 56.797 56.797 56.361 0.436 RESID 43 (K): CB 33.396 33.396 32.321 1.075 RESID 43 (K): H 7.834 7.834 8.041 -0.207 RESID 44 (V): N 116.413 116.413 121.239 -4.826 RESID 44 (V): HA 4.146 4.146 3.864 0.282 RESID 44 (V): C 175.018 175.018 175.748 -0.730 RESID 44 (V): CA 62.331 62.331 63.790 -1.459 RESID 44 (V): CB 32.641 32.641 31.960 0.681 RESID 44 (V): H 7.650 7.650 7.260 0.390 RESID 45 (Q): N 122.078 122.078 126.785 -4.707 RESID 45 (Q): HA 4.659 4.659 4.725 -0.066 RESID 45 (Q): CA 53.664 53.664 53.316 0.348 RESID 45 (Q): CB 29.329 29.329 28.346 0.983 RESID 45 (Q): H 8.154 8.154 8.369 -0.215 RESID 46 (P): HA 4.433 4.433 4.384 0.049 RESID 46 (P): C 177.329 177.329 176.440 0.889 RESID 46 (P): CA 63.754 63.754 62.768 0.986 RESID 46 (P): CB 32.231 32.231 32.188 0.043 RESID 47 (E): N 119.456 119.456 117.210 2.246 RESID 47 (E): HA 4.211 4.211 4.178 0.033 RESID 47 (E): C 176.484 176.484 175.553 0.931 RESID 47 (E): CA 57.468 57.468 56.486 0.982 RESID 47 (E): CB 30.329 30.329 29.892 0.437 RESID 47 (E): H 8.491 8.491 8.353 0.138 RESID 48 (D): N 119.108 119.108 122.648 -3.540 RESID 48 (D): HA 4.585 4.585 4.533 0.052 RESID 48 (D): C 175.863 175.863 176.789 -0.926 RESID 48 (D): CA 54.579 54.579 53.813 0.766 RESID 48 (D): CB 41.131 41.131 41.329 -0.198 RESID 48 (D): H 8.137 8.137 8.397 -0.260 RESID 49 (N): N 117.714 117.714 119.660 -1.946 RESID 49 (N): HA 4.665 4.665 4.529 0.136 RESID 49 (N): C 174.975 174.975 174.784 0.191 RESID 49 (N): CA 53.728 53.728 54.364 -0.636 RESID 49 (N): CB 39.131 39.131 37.414 1.717 RESID 49 (N): H 8.173 8.173 8.598 -0.425 RESID 50 (K): N 120.215 120.215 121.746 -1.531 RESID 50 (K): HA 4.308 4.308 4.465 -0.157 RESID 50 (K): C 176.950 176.950 175.819 1.131 RESID 50 (K): CA 56.828 56.828 57.128 -0.300 RESID 50 (K): CB 33.031 33.031 33.040 -0.009 RESID 50 (K): H 8.098 8.098 8.361 -0.263 RESID 51 (G): N 109.286 109.286 107.925 1.361 RESID 51 (G): C 175.251 175.251 175.276 -0.025 RESID 51 (G): CA 45.913 45.913 45.626 0.287 RESID 51 (G): H 8.295 8.295 8.301 -0.006 RESID 52 (V): N 119.528 119.528 121.785 -2.257 RESID 52 (V): HA 3.864 3.864 3.866 -0.002 RESID 52 (V): C 176.372 176.372 177.400 -1.028 RESID 52 (V): CA 64.346 64.346 63.699 0.647 RESID 52 (V): CB 32.230 32.230 31.657 0.573 RESID 52 (V): H 7.940 7.940 8.326 -0.386 RESID 53 (F): N 118.265 118.265 120.105 -1.840 RESID 53 (F): HA 4.593 4.593 4.215 0.378 RESID 53 (F): C 176.441 176.441 178.554 -2.113 RESID 53 (F): CA 58.676 58.676 61.734 -3.058 RESID 53 (F): CB 38.635 38.635 38.505 0.130 RESID 53 (F): H 8.046 8.046 8.260 -0.214 RESID 54 (Q): N 119.441 119.441 118.972 0.469 RESID 54 (Q): HA 4.171 4.171 4.091 0.080 RESID 54 (Q): C 177.166 177.166 178.894 -1.728 RESID 54 (Q): CA 57.549 57.549 59.143 -1.594 RESID 54 (Q): CB 29.499 29.499 28.253 1.246 RESID 54 (Q): H 7.978 7.978 8.378 -0.400 RESID 55 (G): N 107.822 107.822 107.503 0.319 RESID 55 (G): C 175.294 175.294 176.425 -1.131 RESID 55 (G): CA 46.188 46.188 47.081 -0.893 RESID 55 (G): H 8.120 8.120 7.833 0.287 RESID 56 (V): N 119.174 119.174 121.927 -2.753 RESID 56 (V): HA 3.972 3.972 3.657 0.315 RESID 56 (V): C 176.527 176.527 177.702 -1.175 RESID 56 (V): CA 64.004 64.004 65.481 -1.477 RESID 56 (V): CB 32.192 32.192 31.212 0.980 RESID 56 (V): H 7.774 7.774 7.577 0.197 RESID 57 (H): N 119.221 119.221 119.108 0.113 RESID 57 (H): HA 4.542 4.542 4.406 0.136 RESID 57 (H): CA 56.973 56.973 58.753 -1.780 RESID 57 (H): CB 29.608 29.608 30.179 -0.571 RESID 57 (H): H 8.201 8.201 8.367 -0.166 RESID 58 (D): HA 4.580 4.580 4.297 0.283 RESID 58 (D): C 177.097 177.097 178.254 -1.157 RESID 58 (D): CA 55.021 55.021 56.763 -1.742 RESID 58 (D): CB 41.236 41.236 40.157 1.079 RESID 59 (S): N 116.347 116.347 115.552 0.795 RESID 59 (S): HA 4.372 4.372 4.136 0.236 RESID 59 (S): C 175.087 175.087 176.405 -1.318 RESID 59 (S): CA 59.207 59.207 60.892 -1.685 RESID 59 (S): CB 63.780 63.780 62.795 0.985 RESID 59 (S): H 8.134 8.134 7.575 0.559 RESID 60 (A): N 125.097 125.097 124.147 0.950 RESID 60 (A): HA 4.253 4.253 3.966 0.287 RESID 60 (A): C 178.192 178.192 178.380 -0.188 RESID 60 (A): CA 53.561 53.561 54.371 -0.810 RESID 60 (A): CB 19.078 19.078 18.004 1.074 RESID 60 (A): H 8.203 8.203 7.702 0.501 RESID 61 (E): N 118.432 118.432 118.046 0.386 RESID 61 (E): HA 4.200 4.200 4.014 0.186 RESID 61 (E): C 177.036 177.036 177.286 -0.250 RESID 61 (E): CA 57.224 57.224 57.874 -0.651 RESID 61 (E): CB 30.228 30.228 29.867 0.361 RESID 61 (E): H 8.095 8.095 7.797 0.298 RESID 62 (K): N 120.770 120.770 119.695 1.075 RESID 62 (K): HA 4.297 4.297 4.094 0.203 RESID 62 (K): C 177.450 177.450 176.067 1.383 RESID 62 (K): CA 56.826 56.826 57.336 -0.510 RESID 62 (K): CB 32.943 32.943 32.682 0.261 RESID 62 (K): H 7.969 7.969 7.597 0.372 RESID 63 (G): N 108.912 108.912 111.222 -2.310 RESID 63 (G): C 174.432 174.432 173.256 1.176 RESID 63 (G): CA 45.751 45.751 44.459 1.292 RESID 63 (G): H 8.287 8.287 8.061 0.226 RESID 64 (K): N 120.529 120.529 121.469 -0.940 RESID 64 (K): HA 4.298 4.298 4.999 -0.701 RESID 64 (K): C 176.622 176.622 175.436 1.186 RESID 64 (K): CA 56.731 56.731 55.562 1.169 RESID 64 (K): CB 33.117 33.117 35.313 -2.196 RESID 64 (K): H 8.019 8.019 8.553 -0.534 RESID 65 (D): N 120.673 120.673 119.690 0.983 RESID 65 (D): HA 4.580 4.580 4.939 -0.359 RESID 65 (D): C 176.226 176.226 174.781 1.445 RESID 65 (D): CA 54.783 54.783 53.442 1.341 RESID 65 (D): CB 41.172 41.172 43.149 -1.977 RESID 65 (D): H 8.296 8.296 8.580 -0.284 RESID 66 (N): N 118.902 118.902 116.904 1.998 RESID 66 (N): HA 4.690 4.690 5.344 -0.654 RESID 66 (N): C 175.217 175.217 173.513 1.704 RESID 66 (N): CA 53.475 53.475 52.897 0.578 RESID 66 (N): CB 39.117 39.117 40.896 -1.779 RESID 66 (N): H 8.212 8.212 8.736 -0.524 RESID 67 (A): N 124.149 124.149 121.972 2.177 RESID 67 (A): HA 4.300 4.300 4.995 -0.695 RESID 67 (A): C 177.890 177.890 176.605 1.285 RESID 67 (A): CA 53.053 53.053 52.178 0.875 RESID 67 (A): CB 19.427 19.427 20.855 -1.429 RESID 67 (A): H 8.212 8.212 8.627 -0.415 RESID 68 (E): N 119.216 119.216 119.798 -0.582 RESID 68 (E): HA 4.271 4.271 4.406 -0.135 RESID 68 (E): C 177.243 177.243 177.092 0.151 RESID 68 (E): CA 56.797 56.797 56.197 0.600 RESID 68 (E): CB 30.159 30.159 30.229 -0.070 RESID 68 (E): H 8.286 8.286 9.008 -0.722 RESID 69 (G): N 109.637 109.637 108.649 0.988 RESID 69 (G): C 174.371 174.371 174.028 0.343 RESID 69 (G): CA 45.634 45.634 44.591 1.043 RESID 69 (G): H 8.293 8.293 7.954 0.339 RESID 70 (Q): N 119.629 119.629 119.904 -0.275 RESID 70 (Q): HA 4.393 4.393 4.307 0.086 RESID 70 (Q): C 176.502 176.502 176.549 -0.047 RESID 70 (Q): CA 56.046 56.046 55.323 0.723 RESID 70 (Q): CB 29.627 29.627 30.108 -0.481 RESID 70 (Q): H 8.201 8.201 8.589 -0.388 RESID 71 (G): N 109.977 109.977 109.429 0.548 RESID 71 (G): C 173.992 173.992 173.787 0.205 RESID 71 (G): CA 45.634 45.634 44.538 1.096 RESID 71 (G): H 8.424 8.424 7.878 0.546 RESID 72 (E): N 120.532 120.532 119.768 0.764 RESID 72 (E): HA 4.411 4.411 4.213 0.198 RESID 72 (E): C 176.639 176.639 175.386 1.253 RESID 72 (E): CA 56.618 56.618 56.516 0.102 RESID 72 (E): CB 30.731 30.731 30.341 0.390 RESID 72 (E): H 8.244 8.244 8.539 -0.295 RESID 73 (S): N 117.827 117.827 115.043 2.784 RESID 73 (S): HA 4.589 4.589 4.674 -0.085 RESID 73 (S): C 175.475 175.475 174.403 1.072 RESID 73 (S): CA 58.064 58.064 57.244 0.820 RESID 73 (S): CB 64.761 64.761 64.316 0.446 RESID 73 (S): H 8.689 8.689 8.593 0.096 RESID 74 (L): N 124.414 124.414 127.798 -3.384 RESID 74 (L): HA 4.201 4.201 4.000 0.201 RESID 74 (L): C 178.735 178.735 177.882 0.853 RESID 74 (L): CA 57.895 57.895 57.590 0.305 RESID 74 (L): CB 41.934 41.934 41.897 0.037 RESID 74 (L): H 8.514 8.514 8.750 -0.236 RESID 75 (A): N 120.291 120.291 120.260 0.031 RESID 75 (A): HA 3.990 3.990 3.984 0.006 RESID 75 (A): C 179.046 179.046 180.104 -1.058 RESID 75 (A): CA 55.267 55.267 55.201 0.066 RESID 75 (A): CB 18.594 18.594 17.720 0.874 RESID 75 (A): H 8.160 8.160 8.289 -0.129 RESID 76 (D): N 117.288 117.288 117.957 -0.669 RESID 76 (D): HA 4.406 4.406 4.466 -0.060 RESID 76 (D): C 178.476 178.476 178.402 0.074 RESID 76 (D): CA 57.133 57.133 57.067 0.066 RESID 76 (D): CB 40.652 40.652 41.133 -0.481 RESID 76 (D): H 7.773 7.773 7.952 -0.178 RESID 77 (Q): N 119.454 119.454 119.782 -0.328 RESID 77 (Q): HA 4.162 4.162 4.216 -0.054 RESID 77 (Q): C 178.037 178.037 178.062 -0.025 RESID 77 (Q): CA 58.381 58.381 58.175 0.206 RESID 77 (Q): CB 29.480 29.480 28.340 1.140 RESID 77 (Q): H 7.994 7.994 7.481 0.513 RESID 78 (A): N 121.577 121.577 122.758 -1.181 RESID 78 (A): HA 4.149 4.149 4.214 -0.065 RESID 78 (A): C 178.977 178.977 179.672 -0.695 RESID 78 (A): CA 55.131 55.131 54.794 0.337 RESID 78 (A): CB 18.655 18.655 18.427 0.228 RESID 78 (A): H 8.498 8.498 8.569 -0.071 RESID 79 (R): N 117.138 117.138 119.584 -2.446 RESID 79 (R): HA 4.012 4.012 4.116 -0.104 RESID 79 (R): C 175.449 175.449 177.887 -2.438 RESID 79 (R): CA 59.503 59.503 58.500 1.003 RESID 79 (R): CB 30.146 30.146 29.761 0.385 RESID 79 (R): H 8.101 8.101 7.816 0.285 RESID 80 (D): N 120.784 120.784 119.231 1.553 RESID 80 (D): HA 4.513 4.513 4.381 0.132 RESID 80 (D): C 178.882 178.882 178.819 0.063 RESID 80 (D): CA 56.876 56.876 57.809 -0.933 RESID 80 (D): CB 40.328 40.328 41.002 -0.674 RESID 80 (D): H 8.000 8.000 7.896 0.104 RESID 81 (Y): N 120.298 120.298 120.271 0.027 RESID 81 (Y): HA 4.431 4.431 4.348 0.083 RESID 81 (Y): C 177.855 177.855 177.682 0.173 RESID 81 (Y): CA 60.834 60.834 60.516 0.318 RESID 81 (Y): CB 38.478 38.478 38.800 -0.322 RESID 81 (Y): H 8.127 8.127 7.714 0.413 RESID 82 (M): N 118.452 118.452 118.419 0.033 RESID 82 (M): HA 4.239 4.239 4.014 0.225 RESID 82 (M): C 178.175 178.175 178.636 -0.461 RESID 82 (M): CA 58.757 58.757 58.665 0.092 RESID 82 (M): CB 32.631 32.631 32.392 0.239 RESID 82 (M): H 8.382 8.382 8.086 0.296 RESID 83 (G): N 106.740 106.740 105.473 1.267 RESID 83 (G): C 176.717 176.717 175.135 1.582 RESID 83 (G): CA 47.331 47.331 47.294 0.037 RESID 83 (G): H 8.308 8.308 8.666 -0.358 RESID 84 (A): N 125.357 125.357 122.967 2.390 RESID 84 (A): HA 4.287 4.287 4.278 0.009 RESID 84 (A): C 180.149 180.149 179.084 1.065 RESID 84 (A): CA 54.648 54.648 54.095 0.553 RESID 84 (A): CB 18.541 18.541 18.359 0.182 RESID 84 (A): H 7.905 7.905 7.577 0.328 RESID 85 (A): N 121.332 121.332 121.443 -0.111 RESID 85 (A): HA 4.025 4.025 3.988 0.037 RESID 85 (A): C 178.847 178.847 179.574 -0.727 RESID 85 (A): CA 55.283 55.283 54.725 0.558 RESID 85 (A): CB 18.487 18.487 18.308 0.179 RESID 85 (A): H 8.341 8.341 7.759 0.582 RESID 86 (K): N 116.980 116.980 119.976 -2.996 RESID 86 (K): HA 3.872 3.872 3.908 -0.036 RESID 86 (K): C 178.485 178.485 178.829 -0.344 RESID 86 (K): CA 60.193 60.193 60.156 0.037 RESID 86 (K): CB 32.331 32.331 32.200 0.132 RESID 86 (K): H 8.360 8.360 7.804 0.556 RESID 87 (S): N 113.632 113.632 114.172 -0.540 RESID 87 (S): HA 4.299 4.299 4.062 0.237 RESID 87 (S): C 176.467 176.467 176.477 -0.010 RESID 87 (S): CA 61.614 61.614 61.675 -0.061 RESID 87 (S): CB 63.064 63.064 62.926 0.138 RESID 87 (S): H 7.863 7.863 7.643 0.220 RESID 88 (K): N 120.925 120.925 121.319 -0.394 RESID 88 (K): HA 4.345 4.345 4.026 0.319 RESID 88 (K): C 178.502 178.502 178.890 -0.388 RESID 88 (K): CA 57.696 57.696 58.557 -0.861 RESID 88 (K): CB 32.011 32.011 32.179 -0.168 RESID 88 (K): H 7.843 7.843 7.467 0.376 RESID 89 (L): N 119.955 119.955 121.218 -1.263 RESID 89 (L): HA 4.105 4.105 3.905 0.200 RESID 89 (L): C 178.209 178.209 178.554 -0.345 RESID 89 (L): CA 58.197 58.197 58.019 0.178 RESID 89 (L): CB 41.631 41.631 41.546 0.085 RESID 89 (L): H 8.174 8.174 8.439 -0.265 RESID 90 (N): N 117.013 117.013 116.473 0.540 RESID 90 (N): HA 4.393 4.393 4.392 0.001 RESID 90 (N): C 174.164 174.164 177.727 -3.563 RESID 90 (N): CA 57.166 57.166 56.333 0.833 RESID 90 (N): CB 38.952 38.952 38.010 0.942 RESID 90 (N): H 8.223 8.223 8.277 -0.054 RESID 91 (D): N 119.959 119.959 118.813 1.146 RESID 91 (D): HA 4.457 4.457 4.434 0.023 RESID 91 (D): C 178.804 178.804 177.507 1.297 RESID 91 (D): CA 57.438 57.438 57.063 0.375 RESID 91 (D): CB 40.179 40.179 40.692 -0.513 RESID 91 (D): H 8.043 8.043 7.481 0.562 RESID 92 (A): N 123.900 123.900 122.396 1.504 RESID 92 (A): HA 4.203 4.203 4.253 -0.050 RESID 92 (A): C 178.951 178.951 179.539 -0.588 RESID 92 (A): CA 55.537 55.537 54.988 0.549 RESID 92 (A): CB 18.504 18.504 18.691 -0.187 RESID 92 (A): H 8.256 8.256 7.582 0.674 RESID 93 (V): N 118.228 118.228 119.870 -1.642 RESID 93 (V): HA 3.594 3.594 3.495 0.099 RESID 93 (V): C 178.761 178.761 177.993 0.768 RESID 93 (V): CA 67.157 67.157 67.686 -0.529 RESID 93 (V): CB 31.795 31.795 31.137 0.658 RESID 93 (V): H 8.449 8.449 8.599 -0.150 RESID 94 (E): N 120.485 120.485 119.351 1.134 RESID 94 (E): HA 4.045 4.045 3.943 0.102 RESID 94 (E): C 179.347 179.347 179.337 0.010 RESID 94 (E): CA 59.631 59.631 60.044 -0.413 RESID 94 (E): CB 29.531 29.531 29.618 -0.087 RESID 94 (E): H 8.175 8.175 7.868 0.307 RESID 95 (Y): N 120.806 120.806 119.823 0.983 RESID 95 (Y): HA 4.228 4.228 4.308 -0.080 RESID 95 (Y): C 178.407 178.407 177.633 0.774 RESID 95 (Y): CA 61.561 61.561 60.921 0.640 RESID 95 (Y): CB 38.631 38.631 38.654 -0.023 RESID 95 (Y): H 8.197 8.197 7.370 0.827 RESID 96 (V): N 118.584 118.584 119.591 -1.007 RESID 96 (V): HA 3.483 3.483 3.532 -0.049 RESID 96 (V): C 177.752 177.752 177.880 -0.128 RESID 96 (V): CA 66.680 66.680 67.178 -0.498 RESID 96 (V): CB 32.022 32.022 31.521 0.501 RESID 96 (V): H 8.525 8.525 8.593 -0.068 RESID 97 (S): N 114.566 114.566 114.647 -0.081 RESID 97 (S): HA 4.080 4.080 4.088 -0.008 RESID 97 (S): C 176.803 176.803 176.635 0.168 RESID 97 (S): CA 61.800 61.800 61.656 0.144 RESID 97 (S): CB 63.258 63.258 62.882 0.376 RESID 97 (S): H 8.642 8.642 8.788 -0.146 RESID 98 (G): N 107.586 107.586 107.058 0.528 RESID 98 (G): C 175.553 175.553 175.201 0.352 RESID 98 (G): CA 46.556 46.556 45.948 0.608 RESID 98 (G): H 7.926 7.926 7.621 0.305 RESID 99 (R): N 119.948 119.948 119.447 0.501 RESID 99 (R): HA 4.203 4.203 4.289 -0.086 RESID 99 (R): C 177.830 177.830 178.227 -0.397 RESID 99 (R): CA 57.129 57.129 57.289 -0.160 RESID 99 (R): CB 30.212 30.212 30.481 -0.269 RESID 99 (R): H 7.611 7.611 7.447 0.164 RESID 100 (V): N 116.709 116.709 117.461 -0.752 RESID 100 (V): HA 3.940 3.940 3.761 0.179 RESID 100 (V): C 176.381 176.381 176.209 0.172 RESID 100 (V): CA 63.931 63.931 64.949 -1.018 RESID 100 (V): CB 32.331 32.331 32.133 0.198 RESID 100 (V): H 7.906 7.906 8.267 -0.361 RESID 101 (H): N 117.584 117.584 116.767 0.817 RESID 101 (H): HA 4.775 4.775 4.247 0.528 RESID 101 (H): C 175.484 175.484 174.217 1.267 RESID 101 (H): CA 55.862 55.862 57.470 -1.608 RESID 101 (H): CB 29.517 29.517 29.794 -0.277 RESID 101 (H): H 8.061 8.061 7.753 0.308 RESID 102 (G): N 109.164 109.164 110.118 -0.954 RESID 102 (G): C 174.121 174.121 172.784 1.337 RESID 102 (G): CA 45.719 45.719 44.629 1.090 RESID 102 (G): H 7.990 7.990 7.598 0.392 RESID 103 (E): N 120.493 120.493 120.776 -0.283 RESID 103 (E): HA 4.315 4.315 4.335 -0.020 RESID 103 (E): C 176.467 176.467 175.568 0.899 RESID 103 (E): CA 56.451 56.451 55.683 0.768 RESID 103 (E): CB 30.731 30.731 31.573 -0.842 RESID 103 (E): H 8.320 8.320 8.015 0.305 RESID 104 (E): N 122.018 122.018 121.843 0.175 RESID 104 (E): HA 4.263 4.263 4.061 0.202 RESID 104 (E): C 175.820 175.820 175.247 0.573 RESID 104 (E): CA 56.480 56.480 57.072 -0.592 RESID 104 (E): CB 30.654 30.654 30.088 0.566 RESID 104 (E): H 8.358 8.358 8.548 -0.190 RESID 105 (D): N 122.625 122.625 121.013 1.612 RESID 105 (D): HA 4.898 4.898 4.748 0.150 RESID 105 (D): CA 51.728 51.728 53.813 -2.085 RESID 105 (D): CB 41.614 41.614 40.738 0.876 RESID 105 (D): H 8.350 8.350 8.348 0.002 RESID 106 (P): HA 4.466 4.466 4.592 -0.126 RESID 106 (P): C 177.605 177.605 176.206 1.399 RESID 106 (P): CA 63.921 63.921 63.058 0.863 RESID 106 (P): CB 32.296 32.296 32.399 -0.103 RESID 107 (T): N 111.954 111.954 112.572 -0.618 RESID 107 (T): HA 4.281 4.281 4.567 -0.286 RESID 107 (T): C 174.889 174.889 173.320 1.569 RESID 107 (T): CA 62.896 62.896 61.152 1.744 RESID 107 (T): CB 69.593 69.593 70.574 -0.981 RESID 107 (T): H 8.355 8.355 8.056 0.299 RESID 108 (K): N 123.177 123.177 121.238 1.939 RESID 108 (K): HA 4.355 4.355 4.545 -0.190 RESID 108 (K): C 175.406 175.406 175.982 -0.576 RESID 108 (K): CA 56.252 56.252 55.907 0.345 RESID 108 (K): CB 32.964 32.964 33.682 -0.718 RESID 108 (K): H 7.739 7.739 8.416 -0.677 N HA C CA CB H RESID 3 (D): ----- -0.459 1.081 0.755 -0.219 ----- RESID 4 (A): 2.915 -0.084 2.073 1.085 -1.491 0.016 RESID 5 (G): 0.932 ----- 1.728 0.682 ----- -0.780 RESID 6 (R): 0.895 0.350 1.311 -0.212 0.838 -0.502 RESID 7 (K): 5.238 0.219 -0.616 0.408 0.725 -0.228 RESID 8 (G): 0.296 ----- -0.766 -0.657 ----- -0.446 RESID 9 (F): -2.389 -0.328 0.042 1.408 0.663 -0.281 RESID 10 (G): -0.312 ----- -0.815 -0.446 ----- -0.193 RESID 11 (E): -0.754 0.064 -4.157 -1.122 0.368 -0.630 RESID 12 (K): 0.960 0.137 -0.411 0.064 0.753 0.327 RESID 13 (A): -1.111 0.124 -1.514 -0.430 0.614 -0.137 RESID 14 (S): -2.288 0.004 -0.956 -1.013 0.242 -0.013 RESID 15 (E): -0.865 0.094 -0.661 -0.983 0.378 0.093 RESID 16 (A): -1.439 0.265 -1.322 -1.280 0.661 -0.156 RESID 17 (L): 0.308 0.243 -1.827 -1.882 0.907 0.101 RESID 18 (K): -0.029 0.360 ----- -1.417 1.296 0.189 RESID 19 (P): ----- 0.073 0.646 1.421 -0.174 ----- RESID 20 (D): 0.546 0.174 0.475 0.184 0.359 0.078 RESID 21 (S): 1.538 0.059 0.262 0.728 0.152 -0.078 RESID 22 (Q): -0.144 0.153 0.848 0.024 0.327 0.038 RESID 23 (K): -2.467 -0.419 0.618 0.893 -0.108 -0.143 RESID 24 (S): 3.092 -0.283 1.360 0.782 -0.545 0.368 RESID 25 (Y): -2.154 0.029 0.187 -0.689 -0.189 -0.580 RESID 26 (A): 0.682 0.048 -1.124 0.361 0.710 -0.279 RESID 27 (E): -0.760 -0.082 0.111 0.113 0.129 0.019 RESID 28 (Q): -1.203 0.226 0.233 0.104 0.900 0.332 RESID 29 (G): 1.146 ----- -1.141 0.950 ----- 0.435 RESID 30 (K): -0.986 0.114 -0.140 0.232 0.142 0.933 RESID 31 (E): 0.978 -0.054 -1.471 0.627 0.045 -0.048 RESID 32 (Y): -1.400 0.130 0.475 -0.063 0.318 0.301 RESID 33 (I): -1.171 0.179 -0.363 -1.078 0.418 0.016 RESID 34 (T): 0.473 0.178 -0.086 -0.132 0.441 0.088 RESID 35 (D): 0.476 0.149 -0.518 -0.281 1.050 -0.091 RESID 36 (K): -2.384 0.113 -0.690 -1.817 -0.366 0.202 RESID 37 (A): -0.058 -0.108 -1.101 0.421 0.331 0.055 RESID 38 (D): -2.485 -0.084 -0.119 -0.520 -0.034 0.009 RESID 39 (K): -2.257 0.061 -0.352 -1.341 0.018 -0.033 RESID 40 (V): -2.581 0.163 -0.221 -1.193 0.623 -0.205 RESID 41 (A): 1.767 -0.115 -1.053 0.041 -0.069 0.624 RESID 42 (G): -1.779 ----- -0.983 -0.476 ----- -0.230 RESID 43 (K): 0.433 0.210 -0.379 0.436 1.075 -0.207 RESID 44 (V): -4.826 0.282 -0.730 -1.459 0.681 0.390 RESID 45 (Q): -4.707 -0.066 ----- 0.348 0.983 -0.215 RESID 46 (P): ----- 0.049 0.889 0.986 0.043 ----- RESID 47 (E): 2.246 0.033 0.931 0.982 0.437 0.138 RESID 48 (D): -3.540 0.052 -0.926 0.766 -0.198 -0.260 RESID 49 (N): -1.946 0.136 0.191 -0.636 1.717 -0.425 RESID 50 (K): -1.531 -0.157 1.131 -0.300 -0.009 -0.263 RESID 51 (G): 1.361 ----- -0.025 0.287 ----- -0.006 RESID 52 (V): -2.257 -0.002 -1.028 0.647 0.573 -0.386 RESID 53 (F): -1.840 0.378 -2.113 -3.058 0.130 -0.214 RESID 54 (Q): 0.469 0.080 -1.728 -1.594 1.246 -0.400 RESID 55 (G): 0.319 ----- -1.131 -0.893 ----- 0.287 RESID 56 (V): -2.753 0.315 -1.175 -1.477 0.980 0.197 RESID 57 (H): 0.113 0.136 ----- -1.780 -0.571 -0.166 RESID 58 (D): ----- 0.283 -1.157 -1.742 1.079 ----- RESID 59 (S): 0.795 0.236 -1.318 -1.685 0.985 0.559 RESID 60 (A): 0.950 0.287 -0.188 -0.810 1.074 0.501 RESID 61 (E): 0.386 0.186 -0.250 -0.651 0.361 0.298 RESID 62 (K): 1.075 0.203 1.383 -0.510 0.261 0.372 RESID 63 (G): -2.310 ----- 1.176 1.292 ----- 0.226 RESID 64 (K): -0.940 -0.701 1.186 1.169 -2.196 -0.534 RESID 65 (D): 0.983 -0.359 1.445 1.341 -1.977 -0.284 RESID 66 (N): 1.998 -0.654 1.704 0.578 -1.779 -0.524 RESID 67 (A): 2.177 -0.695 1.285 0.875 -1.429 -0.415 RESID 68 (E): -0.582 -0.135 0.151 0.600 -0.070 -0.722 RESID 69 (G): 0.988 ----- 0.343 1.043 ----- 0.339 RESID 70 (Q): -0.275 0.086 -0.047 0.723 -0.481 -0.388 RESID 71 (G): 0.548 ----- 0.205 1.096 ----- 0.546 RESID 72 (E): 0.764 0.198 1.253 0.102 0.390 -0.295 RESID 73 (S): 2.784 -0.085 1.072 0.820 0.446 0.096 RESID 74 (L): -3.384 0.201 0.853 0.305 0.037 -0.236 RESID 75 (A): 0.031 0.006 -1.058 0.066 0.874 -0.129 RESID 76 (D): -0.669 -0.060 0.074 0.066 -0.481 -0.178 RESID 77 (Q): -0.328 -0.054 -0.025 0.206 1.140 0.513 RESID 78 (A): -1.181 -0.065 -0.695 0.337 0.228 -0.071 RESID 79 (R): -2.446 -0.104 -2.438 1.003 0.385 0.285 RESID 80 (D): 1.553 0.132 0.063 -0.933 -0.674 0.104 RESID 81 (Y): 0.027 0.083 0.173 0.318 -0.322 0.413 RESID 82 (M): 0.033 0.225 -0.461 0.092 0.239 0.296 RESID 83 (G): 1.267 ----- 1.582 0.037 ----- -0.358 RESID 84 (A): 2.390 0.009 1.065 0.553 0.182 0.328 RESID 85 (A): -0.111 0.037 -0.727 0.558 0.179 0.582 RESID 86 (K): -2.996 -0.036 -0.344 0.037 0.132 0.556 RESID 87 (S): -0.540 0.237 -0.010 -0.061 0.138 0.220 RESID 88 (K): -0.394 0.319 -0.388 -0.861 -0.168 0.376 RESID 89 (L): -1.263 0.200 -0.345 0.178 0.085 -0.265 RESID 90 (N): 0.540 0.001 -3.563 0.833 0.942 -0.054 RESID 91 (D): 1.146 0.023 1.297 0.375 -0.513 0.562 RESID 92 (A): 1.504 -0.050 -0.588 0.549 -0.187 0.674 RESID 93 (V): -1.642 0.099 0.768 -0.529 0.658 -0.150 RESID 94 (E): 1.134 0.102 0.010 -0.413 -0.087 0.307 RESID 95 (Y): 0.983 -0.080 0.774 0.640 -0.023 0.827 RESID 96 (V): -1.007 -0.049 -0.128 -0.498 0.501 -0.068 RESID 97 (S): -0.081 -0.008 0.168 0.144 0.376 -0.146 RESID 98 (G): 0.528 ----- 0.352 0.608 ----- 0.305 RESID 99 (R): 0.501 -0.086 -0.397 -0.160 -0.269 0.164 RESID 100 (V): -0.752 0.179 0.172 -1.018 0.198 -0.361 RESID 101 (H): 0.817 0.528 1.267 -1.608 -0.277 0.308 RESID 102 (G): -0.954 ----- 1.337 1.090 ----- 0.392 RESID 103 (E): -0.283 -0.020 0.899 0.768 -0.842 0.305 RESID 104 (E): 0.175 0.202 0.573 -0.592 0.566 -0.190 RESID 105 (D): 1.612 0.150 ----- -2.085 0.876 0.002 RESID 106 (P): ----- -0.126 1.399 0.863 -0.103 ----- RESID 107 (T): -0.618 -0.286 1.569 1.744 -0.981 0.299 RESID 108 (K): 1.939 -0.190 -0.576 0.345 -0.718 -0.677 DATA CS_STAT_INFO N RMS: 1.702 ppm Count: 101 Average Difference: 0.202 +/- 1.699 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 120 Average Difference: -0.051 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 1.097 ppm Count: 102 Average Difference: 0.060 +/- 1.101 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 107 Average Difference: 0.036 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 0.716 ppm Count: 94 Average Difference: -0.167 +/- 0.700 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 101 Average Difference: -0.023 +/- 0.357 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 4.588 -0.042 RESID 2 (S): CA 58.499 58.499 58.587 -0.088 RESID 2 (S): CB 64.011 64.011 64.309 -0.298 RESID 3 (D): HA 4.602 4.602 4.610 -0.008 RESID 3 (D): C 176.010 176.010 174.756 1.254 RESID 3 (D): CA 54.736 54.736 54.160 0.576 RESID 3 (D): CB 41.269 41.269 41.056 0.213 RESID 4 (A): N 123.253 123.253 123.571 -0.318 RESID 4 (A): HA 4.326 4.326 4.301 0.025 RESID 4 (A): C 178.097 178.097 178.566 -0.469 RESID 4 (A): CA 52.847 52.847 52.612 0.235 RESID 4 (A): CB 19.323 19.323 19.505 -0.182 RESID 4 (A): H 8.095 8.095 8.062 0.033 RESID 5 (G): N 107.651 107.651 107.386 0.265 RESID 5 (G): C 174.828 174.828 174.773 0.055 RESID 5 (G): CA 45.448 45.448 44.813 0.635 RESID 5 (G): H 8.167 8.167 8.571 -0.404 RESID 6 (R): N 120.230 120.230 120.544 -0.314 RESID 6 (R): HA 4.349 4.349 4.263 0.086 RESID 6 (R): C 176.562 176.562 176.216 0.346 RESID 6 (R): CA 56.399 56.399 56.732 -0.333 RESID 6 (R): CB 30.831 30.831 30.686 0.145 RESID 6 (R): H 8.060 8.060 7.753 0.307 RESID 7 (K): N 121.076 121.076 115.152 5.924 RESID 7 (K): HA 4.257 4.257 4.032 0.225 RESID 7 (K): C 177.010 177.010 177.306 -0.296 RESID 7 (K): CA 56.920 56.920 56.988 -0.068 RESID 7 (K): CB 32.831 32.831 31.572 1.260 RESID 7 (K): H 8.181 8.181 8.422 -0.241 RESID 8 (G): N 108.196 108.196 107.616 0.580 RESID 8 (G): C 174.828 174.828 175.825 -0.997 RESID 8 (G): CA 45.829 45.829 46.871 -1.042 RESID 8 (G): H 8.141 8.141 8.496 -0.355 RESID 9 (F): N 120.374 120.374 125.141 -4.767 RESID 9 (F): HA 4.392 4.392 4.626 -0.234 RESID 9 (F): C 176.898 176.898 177.317 -0.419 RESID 9 (F): CA 59.980 59.980 58.899 1.081 RESID 9 (F): CB 39.553 39.553 39.513 0.040 RESID 9 (F): H 8.072 8.072 8.051 0.021 RESID 10 (G): N 107.944 107.944 109.041 -1.097 RESID 10 (G): C 175.441 175.441 175.414 0.027 RESID 10 (G): CA 46.822 46.822 47.722 -0.900 RESID 10 (G): H 8.431 8.431 8.616 -0.185 RESID 11 (E): N 121.098 121.098 121.607 -0.509 RESID 11 (E): HA 4.100 4.100 4.008 0.092 RESID 11 (E): C 175.234 175.234 179.296 -4.062 RESID 11 (E): CA 58.971 58.971 60.209 -1.238 RESID 11 (E): CB 29.898 29.898 29.399 0.499 RESID 11 (E): H 8.003 8.003 8.709 -0.706 RESID 12 (K): N 119.103 119.103 118.589 0.514 RESID 12 (K): HA 4.144 4.144 4.024 0.120 RESID 12 (K): C 178.520 178.520 178.909 -0.389 RESID 12 (K): CA 58.337 58.337 59.033 -0.696 RESID 12 (K): CB 32.394 32.394 32.131 0.263 RESID 12 (K): H 7.930 7.930 7.607 0.323 RESID 13 (A): N 121.534 121.534 122.598 -1.064 RESID 13 (A): HA 4.011 4.011 4.051 -0.040 RESID 13 (A): C 178.364 178.364 179.873 -1.509 RESID 13 (A): CA 54.728 54.728 55.242 -0.514 RESID 13 (A): CB 18.460 18.460 17.920 0.540 RESID 13 (A): H 8.216 8.216 8.494 -0.278 RESID 14 (S): N 111.263 111.263 112.782 -1.519 RESID 14 (S): HA 4.114 4.114 4.160 -0.046 RESID 14 (S): C 176.148 176.148 176.944 -0.796 RESID 14 (S): CA 61.159 61.159 61.842 -0.683 RESID 14 (S): CB 63.250 63.250 63.088 0.162 RESID 14 (S): H 8.000 8.000 8.157 -0.157 RESID 15 (E): N 119.902 119.902 120.798 -0.896 RESID 15 (E): HA 4.166 4.166 4.159 0.007 RESID 15 (E): C 177.493 177.493 177.271 0.222 RESID 15 (E): CA 58.013 58.013 58.632 -0.619 RESID 15 (E): CB 29.941 29.941 29.589 0.352 RESID 15 (E): H 7.724 7.724 7.392 0.332 RESID 16 (A): N 120.687 120.687 120.345 0.342 RESID 16 (A): HA 4.261 4.261 4.188 0.073 RESID 16 (A): C 177.933 177.933 179.699 -1.766 RESID 16 (A): CA 53.775 53.775 54.758 -0.983 RESID 16 (A): CB 19.544 19.544 19.167 0.377 RESID 16 (A): H 7.726 7.726 8.078 -0.352 RESID 17 (L): N 116.559 116.559 115.323 1.236 RESID 17 (L): HA 4.359 4.359 4.316 0.043 RESID 17 (L): C 176.277 176.277 177.643 -1.366 RESID 17 (L): CA 54.934 54.934 56.391 -1.457 RESID 17 (L): CB 42.564 42.564 41.632 0.932 RESID 17 (L): H 7.634 7.634 7.537 0.097 RESID 18 (K): N 120.269 120.269 119.976 0.293 RESID 18 (K): HA 4.567 4.567 4.241 0.326 RESID 18 (K): CA 54.489 54.489 55.818 -1.329 RESID 18 (K): CB 32.520 32.520 32.054 0.466 RESID 18 (K): H 7.761 7.761 7.682 0.079 RESID 19 (P): HA 4.443 4.443 4.384 0.059 RESID 19 (P): C 176.984 176.984 176.077 0.907 RESID 19 (P): CA 63.833 63.833 62.817 1.016 RESID 19 (P): CB 32.247 32.247 30.323 1.925 RESID 20 (D): N 119.103 119.103 123.480 -4.377 RESID 20 (D): HA 4.602 4.602 4.470 0.132 RESID 20 (D): C 176.639 176.639 177.214 -0.575 RESID 20 (D): CA 54.497 54.497 55.283 -0.786 RESID 20 (D): CB 41.231 41.231 41.570 -0.339 RESID 20 (D): H 8.383 8.383 8.120 0.263 RESID 21 (S): N 115.970 115.970 117.726 -1.756 RESID 21 (S): HA 4.376 4.376 4.374 0.002 RESID 21 (S): C 174.889 174.889 174.791 0.098 RESID 21 (S): CA 59.093 59.093 59.229 -0.136 RESID 21 (S): CB 63.860 63.860 63.919 -0.059 RESID 21 (S): H 8.054 8.054 8.801 -0.747 RESID 22 (Q): N 120.766 120.766 118.901 1.865 RESID 22 (Q): HA 4.278 4.278 4.448 -0.170 RESID 22 (Q): C 175.984 175.984 175.353 0.631 RESID 22 (Q): CA 56.739 56.739 55.965 0.774 RESID 22 (Q): CB 29.191 29.191 29.547 -0.356 RESID 22 (Q): H 8.452 8.452 8.279 0.173 RESID 23 (K): N 120.410 120.410 122.878 -2.468 RESID 23 (K): HA 4.337 4.337 4.492 -0.155 RESID 23 (K): C 176.191 176.191 175.384 0.807 RESID 23 (K): CA 56.208 56.208 56.443 -0.235 RESID 23 (K): CB 33.736 33.736 31.550 2.186 RESID 23 (K): H 7.935 7.935 8.436 -0.501 RESID 24 (S): N 117.302 117.302 117.642 -0.340 RESID 24 (S): HA 4.492 4.492 4.692 -0.200 RESID 24 (S): C 175.717 175.717 174.468 1.249 RESID 24 (S): CA 58.145 58.145 57.001 1.145 RESID 24 (S): CB 63.815 63.815 65.087 -1.272 RESID 24 (S): H 8.365 8.365 7.772 0.593 RESID 25 (Y): N 121.904 121.904 123.542 -1.638 RESID 25 (Y): HA 4.382 4.382 4.099 0.283 RESID 25 (Y): C 177.752 177.752 177.309 0.443 RESID 25 (Y): CA 60.945 60.945 62.438 -1.493 RESID 25 (Y): CB 37.821 37.821 37.961 -0.140 RESID 25 (Y): H 8.205 8.205 9.007 -0.802 RESID 26 (A): N 121.123 121.123 120.886 0.237 RESID 26 (A): HA 4.057 4.057 3.913 0.144 RESID 26 (A): C 179.037 179.037 179.969 -0.932 RESID 26 (A): CA 55.537 55.537 55.554 -0.018 RESID 26 (A): CB 18.474 18.474 17.956 0.518 RESID 26 (A): H 8.233 8.233 8.579 -0.346 RESID 27 (E): N 117.313 117.313 117.770 -0.457 RESID 27 (E): HA 4.017 4.017 4.113 -0.096 RESID 27 (E): C 179.166 179.166 179.158 0.008 RESID 27 (E): CA 59.478 59.478 58.600 0.878 RESID 27 (E): CB 29.866 29.866 29.422 0.444 RESID 27 (E): H 7.922 7.922 7.893 0.029 RESID 28 (Q): N 118.602 118.602 119.309 -0.707 RESID 28 (Q): HA 4.188 4.188 3.960 0.228 RESID 28 (Q): C 179.132 179.132 178.668 0.464 RESID 28 (Q): CA 58.845 58.845 58.746 0.099 RESID 28 (Q): CB 29.382 29.382 28.486 0.896 RESID 28 (Q): H 8.179 8.179 7.915 0.264 RESID 29 (G): N 107.984 107.984 106.938 1.046 RESID 29 (G): C 174.518 174.518 175.691 -1.173 RESID 29 (G): CA 47.586 47.586 46.692 0.894 RESID 29 (G): H 8.804 8.804 8.497 0.307 RESID 30 (K): N 121.339 121.339 122.274 -0.935 RESID 30 (K): HA 3.961 3.961 3.894 0.067 RESID 30 (K): C 178.925 178.925 179.233 -0.308 RESID 30 (K): CA 60.400 60.400 60.217 0.183 RESID 30 (K): CB 32.427 32.427 32.269 0.158 RESID 30 (K): H 8.406 8.406 7.453 0.953 RESID 31 (E): N 119.880 119.880 118.474 1.406 RESID 31 (E): HA 4.040 4.040 4.134 -0.094 RESID 31 (E): C 177.761 177.761 179.249 -1.488 RESID 31 (E): CA 59.531 59.531 58.720 0.811 RESID 31 (E): CB 29.531 29.531 29.203 0.328 RESID 31 (E): H 8.090 8.090 8.170 -0.080 RESID 32 (Y): N 119.786 119.786 121.512 -1.726 RESID 32 (Y): HA 4.271 4.271 4.167 0.104 RESID 32 (Y): C 178.054 178.054 177.966 0.088 RESID 32 (Y): CA 61.720 61.720 61.828 -0.108 RESID 32 (Y): CB 38.931 38.931 38.539 0.391 RESID 32 (Y): H 8.052 8.052 7.751 0.301 RESID 33 (I): N 116.856 116.856 118.059 -1.203 RESID 33 (I): HA 3.792 3.792 3.643 0.149 RESID 33 (I): C 177.519 177.519 177.867 -0.348 RESID 33 (I): CA 64.019 64.019 64.997 -0.978 RESID 33 (I): CB 38.111 38.111 37.600 0.511 RESID 33 (I): H 8.249 8.249 8.246 0.003 RESID 34 (T): N 114.203 114.203 114.096 0.107 RESID 34 (T): HA 3.934 3.934 3.794 0.140 RESID 34 (T): C 176.579 176.579 176.512 0.067 RESID 34 (T): CA 66.459 66.459 66.651 -0.192 RESID 34 (T): CB 68.845 68.845 68.211 0.634 RESID 34 (T): H 8.254 8.254 8.209 0.045 RESID 35 (D): N 121.116 121.116 120.224 0.892 RESID 35 (D): HA 4.496 4.496 4.308 0.188 RESID 35 (D): C 177.933 177.933 178.319 -0.386 RESID 35 (D): CA 57.062 57.062 57.383 -0.321 RESID 35 (D): CB 41.828 41.828 40.887 0.941 RESID 35 (D): H 7.880 7.880 7.979 -0.099 RESID 36 (K): N 116.457 116.457 118.853 -2.396 RESID 36 (K): HA 4.157 4.157 4.046 0.111 RESID 36 (K): C 177.968 177.968 178.656 -0.688 RESID 36 (K): CA 56.871 56.871 58.672 -1.802 RESID 36 (K): CB 31.913 31.913 32.279 -0.366 RESID 36 (K): H 7.677 7.677 7.481 0.196 RESID 37 (A): N 121.588 121.588 121.723 -0.135 RESID 37 (A): HA 4.005 4.005 4.114 -0.109 RESID 37 (A): C 178.795 178.795 179.938 -1.143 RESID 37 (A): CA 55.331 55.331 54.948 0.383 RESID 37 (A): CB 18.474 18.474 18.165 0.309 RESID 37 (A): H 8.296 8.296 8.252 0.044 RESID 38 (D): N 116.490 116.490 118.918 -2.428 RESID 38 (D): HA 4.409 4.409 4.503 -0.094 RESID 38 (D): C 178.347 178.347 178.505 -0.158 RESID 38 (D): CA 56.729 56.729 57.034 -0.305 RESID 38 (D): CB 41.048 41.048 41.028 0.020 RESID 38 (D): H 8.046 8.046 8.033 0.013 RESID 39 (K): N 118.627 118.627 120.709 -2.082 RESID 39 (K): HA 4.148 4.148 4.044 0.104 RESID 39 (K): C 178.588 178.588 178.824 -0.236 RESID 39 (K): CA 58.226 58.226 59.739 -1.512 RESID 39 (K): CB 32.657 32.657 32.551 0.106 RESID 39 (K): H 7.757 7.757 7.845 -0.088 RESID 40 (V): N 116.146 116.146 118.766 -2.620 RESID 40 (V): HA 3.909 3.909 3.746 0.163 RESID 40 (V): C 176.683 176.683 177.356 -0.673 RESID 40 (V): CA 64.408 64.408 65.678 -1.270 RESID 40 (V): CB 32.334 32.334 31.661 0.673 RESID 40 (V): H 7.792 7.792 8.068 -0.276 RESID 41 (A): N 122.561 122.561 121.005 1.556 RESID 41 (A): HA 4.123 4.123 4.222 -0.099 RESID 41 (A): C 179.106 179.106 179.733 -0.627 RESID 41 (A): CA 54.529 54.529 54.539 -0.010 RESID 41 (A): CB 18.601 18.601 18.424 0.177 RESID 41 (A): H 8.094 8.094 7.522 0.572 RESID 42 (G): N 105.072 105.072 106.568 -1.496 RESID 42 (G): C 174.941 174.941 176.068 -1.127 RESID 42 (G): CA 46.027 46.027 46.439 -0.412 RESID 42 (G): H 8.044 8.044 8.262 -0.218 RESID 43 (K): N 119.123 119.123 119.521 -0.398 RESID 43 (K): HA 4.341 4.341 4.130 0.211 RESID 43 (K): C 176.631 176.631 177.049 -0.418 RESID 43 (K): CA 56.797 56.797 56.936 -0.139 RESID 43 (K): CB 33.396 33.396 32.561 0.835 RESID 43 (K): H 7.834 7.834 8.097 -0.263 RESID 44 (V): N 116.413 116.413 119.434 -3.021 RESID 44 (V): HA 4.146 4.146 4.152 -0.006 RESID 44 (V): C 175.018 175.018 174.611 0.407 RESID 44 (V): CA 62.331 62.331 60.643 1.688 RESID 44 (V): CB 32.641 32.641 32.969 -0.328 RESID 44 (V): H 7.650 7.650 7.154 0.496 RESID 45 (Q): N 122.078 122.078 122.726 -0.648 RESID 45 (Q): HA 4.659 4.659 4.144 0.515 RESID 45 (Q): CA 53.664 53.664 55.605 -1.941 RESID 45 (Q): CB 29.329 29.329 27.958 1.371 RESID 45 (Q): H 8.154 8.154 8.610 -0.456 RESID 46 (P): HA 4.433 4.433 4.591 -0.158 RESID 46 (P): C 177.329 177.329 176.853 0.476 RESID 46 (P): CA 63.754 63.754 62.650 1.104 RESID 46 (P): CB 32.231 32.231 32.047 0.184 RESID 47 (E): N 119.456 119.456 118.985 0.471 RESID 47 (E): HA 4.211 4.211 4.060 0.151 RESID 47 (E): C 176.484 176.484 176.353 0.131 RESID 47 (E): CA 57.468 57.468 58.029 -0.561 RESID 47 (E): CB 30.329 30.329 29.640 0.689 RESID 47 (E): H 8.491 8.491 8.505 -0.014 RESID 48 (D): N 119.108 119.108 116.682 2.426 RESID 48 (D): HA 4.585 4.585 4.363 0.222 RESID 48 (D): C 175.863 175.863 176.241 -0.378 RESID 48 (D): CA 54.579 54.579 54.990 -0.411 RESID 48 (D): CB 41.131 41.131 41.112 0.019 RESID 48 (D): H 8.137 8.137 7.727 0.410 RESID 49 (N): N 117.714 117.714 118.425 -0.711 RESID 49 (N): HA 4.665 4.665 4.495 0.170 RESID 49 (N): C 174.975 174.975 174.931 0.044 RESID 49 (N): CA 53.728 53.728 54.980 -1.252 RESID 49 (N): CB 39.131 39.131 38.698 0.433 RESID 49 (N): H 8.173 8.173 8.560 -0.387 RESID 50 (K): N 120.215 120.215 118.102 2.113 RESID 50 (K): HA 4.308 4.308 4.546 -0.238 RESID 50 (K): C 176.950 176.950 175.267 1.683 RESID 50 (K): CA 56.828 56.828 55.295 1.533 RESID 50 (K): CB 33.031 33.031 32.116 0.915 RESID 50 (K): H 8.098 8.098 7.724 0.374 RESID 51 (G): N 109.286 109.286 111.488 -2.202 RESID 51 (G): C 175.251 175.251 174.794 0.457 RESID 51 (G): CA 45.913 45.913 45.312 0.601 RESID 51 (G): H 8.295 8.295 8.653 -0.358 RESID 52 (V): N 119.528 119.528 119.175 0.353 RESID 52 (V): HA 3.864 3.864 3.787 0.077 RESID 52 (V): C 176.372 176.372 176.712 -0.340 RESID 52 (V): CA 64.346 64.346 64.792 -0.446 RESID 52 (V): CB 32.230 32.230 31.733 0.497 RESID 52 (V): H 7.940 7.940 8.168 -0.228 RESID 53 (F): N 118.265 118.265 117.254 1.011 RESID 53 (F): HA 4.593 4.593 4.432 0.161 RESID 53 (F): C 176.441 176.441 177.647 -1.206 RESID 53 (F): CA 58.676 58.676 61.033 -2.357 RESID 53 (F): CB 38.635 38.635 39.549 -0.914 RESID 53 (F): H 8.046 8.046 8.029 0.017 RESID 54 (Q): N 119.441 119.441 119.951 -0.510 RESID 54 (Q): HA 4.171 4.171 4.074 0.097 RESID 54 (Q): C 177.166 177.166 178.488 -1.322 RESID 54 (Q): CA 57.549 57.549 58.865 -1.316 RESID 54 (Q): CB 29.499 29.499 28.357 1.142 RESID 54 (Q): H 7.978 7.978 8.827 -0.849 RESID 55 (G): N 107.822 107.822 108.140 -0.318 RESID 55 (G): C 175.294 175.294 175.551 -0.257 RESID 55 (G): CA 46.188 46.188 46.958 -0.770 RESID 55 (G): H 8.120 8.120 8.225 -0.105 RESID 56 (V): N 119.174 119.174 119.736 -0.562 RESID 56 (V): HA 3.972 3.972 3.666 0.306 RESID 56 (V): C 176.527 176.527 176.669 -0.142 RESID 56 (V): CA 64.004 64.004 64.740 -0.736 RESID 56 (V): CB 32.192 32.192 32.154 0.038 RESID 56 (V): H 7.774 7.774 7.623 0.151 RESID 57 (H): N 119.221 119.221 117.628 1.593 RESID 57 (H): HA 4.542 4.542 4.463 0.079 RESID 57 (H): CA 56.973 56.973 57.354 -0.381 RESID 57 (H): CB 29.608 29.608 30.583 -0.975 RESID 57 (H): H 8.201 8.201 8.335 -0.134 RESID 58 (D): HA 4.580 4.580 4.280 0.300 RESID 58 (D): C 177.097 177.097 178.158 -1.061 RESID 58 (D): CA 55.021 55.021 57.219 -2.198 RESID 58 (D): CB 41.236 41.236 40.632 0.604 RESID 59 (S): N 116.347 116.347 115.530 0.817 RESID 59 (S): HA 4.372 4.372 4.205 0.167 RESID 59 (S): C 175.087 175.087 176.325 -1.238 RESID 59 (S): CA 59.207 59.207 60.955 -1.748 RESID 59 (S): CB 63.780 63.780 63.287 0.493 RESID 59 (S): H 8.134 8.134 7.754 0.380 RESID 60 (A): N 125.097 125.097 123.409 1.688 RESID 60 (A): HA 4.253 4.253 4.264 -0.011 RESID 60 (A): C 178.192 178.192 178.385 -0.193 RESID 60 (A): CA 53.561 53.561 53.477 0.084 RESID 60 (A): CB 19.078 19.078 18.762 0.316 RESID 60 (A): H 8.203 8.203 7.795 0.408 RESID 61 (E): N 118.432 118.432 118.344 0.088 RESID 61 (E): HA 4.200 4.200 3.998 0.202 RESID 61 (E): C 177.036 177.036 177.424 -0.388 RESID 61 (E): CA 57.224 57.224 57.743 -0.519 RESID 61 (E): CB 30.228 30.228 29.539 0.689 RESID 61 (E): H 8.095 8.095 7.579 0.516 RESID 62 (K): N 120.770 120.770 119.577 1.193 RESID 62 (K): HA 4.297 4.297 4.123 0.174 RESID 62 (K): C 177.450 177.450 176.432 1.018 RESID 62 (K): CA 56.826 56.826 56.850 -0.024 RESID 62 (K): CB 32.943 32.943 32.678 0.265 RESID 62 (K): H 7.969 7.969 7.718 0.251 RESID 63 (G): N 108.912 108.912 111.292 -2.380 RESID 63 (G): C 174.432 174.432 172.441 1.991 RESID 63 (G): CA 45.751 45.751 44.433 1.318 RESID 63 (G): H 8.287 8.287 8.197 0.090 RESID 64 (K): N 120.529 120.529 120.935 -0.406 RESID 64 (K): HA 4.298 4.298 4.595 -0.297 RESID 64 (K): C 176.622 176.622 174.494 2.128 RESID 64 (K): CA 56.731 56.731 55.395 1.336 RESID 64 (K): CB 33.117 33.117 34.175 -1.058 RESID 64 (K): H 8.019 8.019 8.070 -0.051 RESID 65 (D): N 120.673 120.673 119.759 0.914 RESID 65 (D): HA 4.580 4.580 4.936 -0.356 RESID 65 (D): C 176.226 176.226 175.226 1.000 RESID 65 (D): CA 54.783 54.783 53.648 1.135 RESID 65 (D): CB 41.172 41.172 42.914 -1.742 RESID 65 (D): H 8.296 8.296 8.580 -0.284 RESID 66 (N): N 118.902 118.902 117.760 1.142 RESID 66 (N): HA 4.690 4.690 4.719 -0.029 RESID 66 (N): C 175.217 175.217 174.299 0.918 RESID 66 (N): CA 53.475 53.475 53.223 0.252 RESID 66 (N): CB 39.117 39.117 39.161 -0.044 RESID 66 (N): H 8.212 8.212 8.730 -0.518 RESID 67 (A): N 124.149 124.149 122.442 1.707 RESID 67 (A): HA 4.300 4.300 4.202 0.098 RESID 67 (A): C 177.890 177.890 176.471 1.419 RESID 67 (A): CA 53.053 53.053 52.733 0.320 RESID 67 (A): CB 19.427 19.427 18.848 0.579 RESID 67 (A): H 8.212 8.212 7.847 0.365 RESID 68 (E): N 119.216 119.216 120.470 -1.254 RESID 68 (E): HA 4.271 4.271 4.289 -0.018 RESID 68 (E): C 177.243 177.243 176.724 0.519 RESID 68 (E): CA 56.797 56.797 56.069 0.729 RESID 68 (E): CB 30.159 30.159 30.120 0.038 RESID 68 (E): H 8.286 8.286 8.728 -0.442 RESID 69 (G): N 109.637 109.637 109.987 -0.350 RESID 69 (G): C 174.371 174.371 173.195 1.176 RESID 69 (G): CA 45.634 45.634 45.374 0.260 RESID 69 (G): H 8.293 8.293 8.205 0.088 RESID 70 (Q): N 119.629 119.629 119.033 0.596 RESID 70 (Q): HA 4.393 4.393 4.333 0.060 RESID 70 (Q): C 176.502 176.502 175.230 1.272 RESID 70 (Q): CA 56.046 56.046 55.904 0.143 RESID 70 (Q): CB 29.627 29.627 29.164 0.463 RESID 70 (Q): H 8.201 8.201 8.307 -0.106 RESID 71 (G): N 109.977 109.977 113.044 -3.067 RESID 71 (G): C 173.992 173.992 174.258 -0.266 RESID 71 (G): CA 45.634 45.634 44.915 0.719 RESID 71 (G): H 8.424 8.424 8.450 -0.026 RESID 72 (E): N 120.532 120.532 122.722 -2.190 RESID 72 (E): HA 4.411 4.411 4.389 0.022 RESID 72 (E): C 176.639 176.639 176.315 0.324 RESID 72 (E): CA 56.618 56.618 56.232 0.386 RESID 72 (E): CB 30.731 30.731 30.309 0.422 RESID 72 (E): H 8.244 8.244 8.290 -0.046 RESID 73 (S): N 117.827 117.827 120.003 -2.176 RESID 73 (S): HA 4.589 4.589 4.295 0.294 RESID 73 (S): C 175.475 175.475 175.818 -0.343 RESID 73 (S): CA 58.064 58.064 58.862 -0.798 RESID 73 (S): CB 64.761 64.761 62.998 1.763 RESID 73 (S): H 8.689 8.689 8.770 -0.081 RESID 74 (L): N 124.414 124.414 128.829 -4.415 RESID 74 (L): HA 4.201 4.201 4.016 0.185 RESID 74 (L): C 178.735 178.735 177.633 1.102 RESID 74 (L): CA 57.895 57.895 57.468 0.427 RESID 74 (L): CB 41.934 41.934 41.725 0.209 RESID 74 (L): H 8.514 8.514 8.429 0.085 RESID 75 (A): N 120.291 120.291 119.869 0.422 RESID 75 (A): HA 3.990 3.990 3.975 0.015 RESID 75 (A): C 179.046 179.046 180.095 -1.049 RESID 75 (A): CA 55.267 55.267 54.981 0.286 RESID 75 (A): CB 18.594 18.594 17.680 0.914 RESID 75 (A): H 8.160 8.160 8.292 -0.132 RESID 76 (D): N 117.288 117.288 117.385 -0.097 RESID 76 (D): HA 4.406 4.406 4.516 -0.110 RESID 76 (D): C 178.476 178.476 178.713 -0.237 RESID 76 (D): CA 57.133 57.133 57.113 0.020 RESID 76 (D): CB 40.652 40.652 41.194 -0.542 RESID 76 (D): H 7.773 7.773 8.175 -0.402 RESID 77 (Q): N 119.454 119.454 118.859 0.595 RESID 77 (Q): HA 4.162 4.162 4.181 -0.019 RESID 77 (Q): C 178.037 178.037 178.105 -0.068 RESID 77 (Q): CA 58.381 58.381 58.272 0.109 RESID 77 (Q): CB 29.480 29.480 28.952 0.528 RESID 77 (Q): H 7.994 7.994 7.542 0.452 RESID 78 (A): N 121.577 121.577 123.178 -1.601 RESID 78 (A): HA 4.149 4.149 4.173 -0.024 RESID 78 (A): C 178.977 178.977 179.493 -0.516 RESID 78 (A): CA 55.131 55.131 55.294 -0.163 RESID 78 (A): CB 18.655 18.655 18.265 0.391 RESID 78 (A): H 8.498 8.498 8.724 -0.226 RESID 79 (R): N 117.138 117.138 118.464 -1.326 RESID 79 (R): HA 4.012 4.012 4.041 -0.029 RESID 79 (R): C 175.449 175.449 178.799 -3.350 RESID 79 (R): CA 59.503 59.503 59.119 0.384 RESID 79 (R): CB 30.146 30.146 29.817 0.329 RESID 79 (R): H 8.101 8.101 7.795 0.306 RESID 80 (D): N 120.784 120.784 119.615 1.169 RESID 80 (D): HA 4.513 4.513 4.526 -0.013 RESID 80 (D): C 178.882 178.882 178.501 0.381 RESID 80 (D): CA 56.876 56.876 57.117 -0.241 RESID 80 (D): CB 40.328 40.328 40.922 -0.594 RESID 80 (D): H 8.000 8.000 7.705 0.295 RESID 81 (Y): N 120.298 120.298 121.136 -0.838 RESID 81 (Y): HA 4.431 4.431 4.323 0.108 RESID 81 (Y): C 177.855 177.855 177.668 0.187 RESID 81 (Y): CA 60.834 60.834 60.416 0.418 RESID 81 (Y): CB 38.478 38.478 38.711 -0.233 RESID 81 (Y): H 8.127 8.127 7.604 0.522 RESID 82 (M): N 118.452 118.452 118.035 0.417 RESID 82 (M): HA 4.239 4.239 3.934 0.305 RESID 82 (M): C 178.175 178.175 178.641 -0.466 RESID 82 (M): CA 58.757 58.757 58.486 0.271 RESID 82 (M): CB 32.631 32.631 31.890 0.741 RESID 82 (M): H 8.382 8.382 8.953 -0.571 RESID 83 (G): N 106.740 106.740 105.643 1.097 RESID 83 (G): C 176.717 176.717 175.434 1.283 RESID 83 (G): CA 47.331 47.331 47.250 0.081 RESID 83 (G): H 8.308 8.308 8.072 0.236 RESID 84 (A): N 125.357 125.357 123.694 1.663 RESID 84 (A): HA 4.287 4.287 4.352 -0.065 RESID 84 (A): C 180.149 180.149 179.217 0.932 RESID 84 (A): CA 54.648 54.648 54.167 0.480 RESID 84 (A): CB 18.541 18.541 18.459 0.082 RESID 84 (A): H 7.905 7.905 7.497 0.408 RESID 85 (A): N 121.332 121.332 121.832 -0.500 RESID 85 (A): HA 4.025 4.025 4.009 0.016 RESID 85 (A): C 178.847 178.847 179.365 -0.518 RESID 85 (A): CA 55.283 55.283 54.956 0.327 RESID 85 (A): CB 18.487 18.487 18.372 0.115 RESID 85 (A): H 8.341 8.341 8.035 0.306 RESID 86 (K): N 116.980 116.980 118.841 -1.861 RESID 86 (K): HA 3.872 3.872 3.912 -0.040 RESID 86 (K): C 178.485 178.485 178.725 -0.240 RESID 86 (K): CA 60.193 60.193 59.748 0.445 RESID 86 (K): CB 32.331 32.331 31.606 0.725 RESID 86 (K): H 8.360 8.360 8.688 -0.328 RESID 87 (S): N 113.632 113.632 115.051 -1.419 RESID 87 (S): HA 4.299 4.299 4.190 0.109 RESID 87 (S): C 176.467 176.467 176.684 -0.217 RESID 87 (S): CA 61.614 61.614 61.073 0.541 RESID 87 (S): CB 63.064 63.064 62.927 0.137 RESID 87 (S): H 7.863 7.863 7.656 0.207 RESID 88 (K): N 120.925 120.925 121.622 -0.697 RESID 88 (K): HA 4.345 4.345 4.037 0.308 RESID 88 (K): C 178.502 178.502 178.943 -0.441 RESID 88 (K): CA 57.696 57.696 58.573 -0.877 RESID 88 (K): CB 32.011 32.011 32.194 -0.182 RESID 88 (K): H 7.843 7.843 7.500 0.343 RESID 89 (L): N 119.955 119.955 121.581 -1.626 RESID 89 (L): HA 4.105 4.105 3.918 0.187 RESID 89 (L): C 178.209 178.209 178.521 -0.312 RESID 89 (L): CA 58.197 58.197 58.005 0.192 RESID 89 (L): CB 41.631 41.631 41.524 0.107 RESID 89 (L): H 8.174 8.174 8.530 -0.356 RESID 90 (N): N 117.013 117.013 116.366 0.647 RESID 90 (N): HA 4.393 4.393 4.378 0.015 RESID 90 (N): C 174.164 174.164 177.829 -3.665 RESID 90 (N): CA 57.166 57.166 56.410 0.756 RESID 90 (N): CB 38.952 38.952 37.925 1.027 RESID 90 (N): H 8.223 8.223 8.091 0.132 RESID 91 (D): N 119.959 119.959 119.161 0.798 RESID 91 (D): HA 4.457 4.457 4.432 0.025 RESID 91 (D): C 178.804 178.804 177.393 1.411 RESID 91 (D): CA 57.438 57.438 56.774 0.664 RESID 91 (D): CB 40.179 40.179 40.742 -0.563 RESID 91 (D): H 8.043 8.043 7.484 0.559 RESID 92 (A): N 123.900 123.900 122.407 1.493 RESID 92 (A): HA 4.203 4.203 4.284 -0.081 RESID 92 (A): C 178.951 178.951 179.563 -0.612 RESID 92 (A): CA 55.537 55.537 54.881 0.656 RESID 92 (A): CB 18.504 18.504 18.765 -0.261 RESID 92 (A): H 8.256 8.256 7.592 0.664 RESID 93 (V): N 118.228 118.228 119.647 -1.419 RESID 93 (V): HA 3.594 3.594 3.451 0.143 RESID 93 (V): C 178.761 178.761 177.990 0.771 RESID 93 (V): CA 67.157 67.157 67.403 -0.246 RESID 93 (V): CB 31.795 31.795 31.279 0.516 RESID 93 (V): H 8.449 8.449 8.673 -0.224 RESID 94 (E): N 120.485 120.485 119.351 1.134 RESID 94 (E): HA 4.045 4.045 3.961 0.084 RESID 94 (E): C 179.347 179.347 179.289 0.058 RESID 94 (E): CA 59.631 59.631 60.066 -0.435 RESID 94 (E): CB 29.531 29.531 29.509 0.021 RESID 94 (E): H 8.175 8.175 7.856 0.319 RESID 95 (Y): N 120.806 120.806 119.716 1.090 RESID 95 (Y): HA 4.228 4.228 4.295 -0.067 RESID 95 (Y): C 178.407 178.407 177.616 0.791 RESID 95 (Y): CA 61.561 61.561 61.181 0.380 RESID 95 (Y): CB 38.631 38.631 38.605 0.026 RESID 95 (Y): H 8.197 8.197 7.381 0.816 RESID 96 (V): N 118.584 118.584 119.612 -1.028 RESID 96 (V): HA 3.483 3.483 3.679 -0.196 RESID 96 (V): C 177.752 177.752 178.278 -0.526 RESID 96 (V): CA 66.680 66.680 66.246 0.435 RESID 96 (V): CB 32.022 32.022 30.787 1.235 RESID 96 (V): H 8.525 8.525 8.531 -0.006 RESID 97 (S): N 114.566 114.566 114.820 -0.254 RESID 97 (S): HA 4.080 4.080 4.153 -0.073 RESID 97 (S): C 176.803 176.803 176.838 -0.035 RESID 97 (S): CA 61.800 61.800 62.354 -0.554 RESID 97 (S): CB 63.258 63.258 62.906 0.352 RESID 97 (S): H 8.642 8.642 8.866 -0.224 RESID 98 (G): N 107.586 107.586 106.656 0.930 RESID 98 (G): C 175.553 175.553 175.208 0.345 RESID 98 (G): CA 46.556 46.556 45.736 0.820 RESID 98 (G): H 7.926 7.926 7.642 0.284 RESID 99 (R): N 119.948 119.948 120.287 -0.339 RESID 99 (R): HA 4.203 4.203 4.265 -0.062 RESID 99 (R): C 177.830 177.830 178.690 -0.860 RESID 99 (R): CA 57.129 57.129 57.166 -0.037 RESID 99 (R): CB 30.212 30.212 30.717 -0.505 RESID 99 (R): H 7.611 7.611 7.432 0.179 RESID 100 (V): N 116.709 116.709 118.102 -1.393 RESID 100 (V): HA 3.940 3.940 3.685 0.255 RESID 100 (V): C 176.381 176.381 176.907 -0.526 RESID 100 (V): CA 63.931 63.931 65.874 -1.943 RESID 100 (V): CB 32.331 32.331 32.042 0.289 RESID 100 (V): H 7.906 7.906 8.436 -0.530 RESID 101 (H): N 117.584 117.584 114.645 2.939 RESID 101 (H): HA 4.775 4.775 4.579 0.196 RESID 101 (H): C 175.484 175.484 174.556 0.928 RESID 101 (H): CA 55.862 55.862 55.597 0.265 RESID 101 (H): CB 29.517 29.517 31.896 -2.379 RESID 101 (H): H 8.061 8.061 7.663 0.398 RESID 102 (G): N 109.164 109.164 109.414 -0.250 RESID 102 (G): C 174.121 174.121 173.831 0.290 RESID 102 (G): CA 45.719 45.719 45.561 0.158 RESID 102 (G): H 7.990 7.990 8.543 -0.553 RESID 103 (E): N 120.493 120.493 121.858 -1.365 RESID 103 (E): HA 4.315 4.315 4.180 0.135 RESID 103 (E): C 176.467 176.467 177.649 -1.182 RESID 103 (E): CA 56.451 56.451 56.147 0.304 RESID 103 (E): CB 30.731 30.731 31.145 -0.414 RESID 103 (E): H 8.320 8.320 8.293 0.027 RESID 104 (E): N 122.018 122.018 119.254 2.764 RESID 104 (E): HA 4.263 4.263 3.942 0.321 RESID 104 (E): C 175.820 175.820 175.935 -0.115 RESID 104 (E): CA 56.480 56.480 58.377 -1.897 RESID 104 (E): CB 30.654 30.654 29.201 1.452 RESID 104 (E): H 8.358 8.358 8.546 -0.188 RESID 105 (D): N 122.625 122.625 118.092 4.533 RESID 105 (D): HA 4.898 4.898 4.515 0.383 RESID 105 (D): CA 51.728 51.728 54.788 -3.061 RESID 105 (D): CB 41.614 41.614 41.070 0.544 RESID 105 (D): H 8.350 8.350 8.266 0.084 RESID 106 (P): HA 4.466 4.466 4.487 -0.021 RESID 106 (P): C 177.605 177.605 177.977 -0.372 RESID 106 (P): CA 63.921 63.921 62.641 1.280 RESID 106 (P): CB 32.296 32.296 32.400 -0.104 RESID 107 (T): N 111.954 111.954 111.830 0.124 RESID 107 (T): HA 4.281 4.281 4.060 0.221 RESID 107 (T): C 174.889 174.889 175.437 -0.548 RESID 107 (T): CA 62.896 62.896 63.987 -1.091 RESID 107 (T): CB 69.593 69.593 68.930 0.663 RESID 107 (T): H 8.355 8.355 8.192 0.163 RESID 108 (K): N 123.177 123.177 121.825 1.352 RESID 108 (K): HA 4.355 4.355 4.428 -0.073 RESID 108 (K): C 175.406 175.406 175.596 -0.190 RESID 108 (K): CA 56.252 56.252 55.842 0.410 RESID 108 (K): CB 32.964 32.964 31.672 1.292 RESID 108 (K): H 7.739 7.739 7.859 -0.120 N HA C CA CB H RESID 3 (D): ----- -0.008 1.254 0.576 0.213 ----- RESID 4 (A): -0.318 0.025 -0.469 0.235 -0.182 0.033 RESID 5 (G): 0.265 ----- 0.055 0.635 ----- -0.404 RESID 6 (R): -0.314 0.086 0.346 -0.333 0.145 0.307 RESID 7 (K): 5.924 0.225 -0.296 -0.068 1.260 -0.241 RESID 8 (G): 0.580 ----- -0.997 -1.042 ----- -0.355 RESID 9 (F): -4.767 -0.234 -0.419 1.081 0.040 0.021 RESID 10 (G): -1.097 ----- 0.027 -0.900 ----- -0.185 RESID 11 (E): -0.509 0.092 -4.062 -1.238 0.499 -0.706 RESID 12 (K): 0.514 0.120 -0.389 -0.696 0.263 0.323 RESID 13 (A): -1.064 -0.040 -1.509 -0.514 0.540 -0.278 RESID 14 (S): -1.519 -0.046 -0.796 -0.683 0.162 -0.157 RESID 15 (E): -0.896 0.007 0.222 -0.619 0.352 0.332 RESID 16 (A): 0.342 0.073 -1.766 -0.983 0.377 -0.352 RESID 17 (L): 1.236 0.043 -1.366 -1.457 0.932 0.097 RESID 18 (K): 0.293 0.326 ----- -1.329 0.466 0.079 RESID 19 (P): ----- 0.059 0.907 1.016 1.925 ----- RESID 20 (D): -4.377 0.132 -0.575 -0.786 -0.339 0.263 RESID 21 (S): -1.756 0.002 0.098 -0.136 -0.059 -0.747 RESID 22 (Q): 1.865 -0.170 0.631 0.774 -0.356 0.173 RESID 23 (K): -2.468 -0.155 0.807 -0.235 2.186 -0.501 RESID 24 (S): -0.340 -0.200 1.249 1.145 -1.272 0.593 RESID 25 (Y): -1.638 0.283 0.443 -1.493 -0.140 -0.802 RESID 26 (A): 0.237 0.144 -0.932 -0.018 0.518 -0.346 RESID 27 (E): -0.457 -0.096 0.008 0.878 0.444 0.029 RESID 28 (Q): -0.707 0.228 0.464 0.099 0.896 0.264 RESID 29 (G): 1.046 ----- -1.173 0.894 ----- 0.307 RESID 30 (K): -0.935 0.067 -0.308 0.183 0.158 0.953 RESID 31 (E): 1.406 -0.094 -1.488 0.811 0.328 -0.080 RESID 32 (Y): -1.726 0.104 0.088 -0.108 0.391 0.301 RESID 33 (I): -1.203 0.149 -0.348 -0.978 0.511 0.003 RESID 34 (T): 0.107 0.140 0.067 -0.192 0.634 0.045 RESID 35 (D): 0.892 0.188 -0.386 -0.321 0.941 -0.099 RESID 36 (K): -2.396 0.111 -0.688 -1.802 -0.366 0.196 RESID 37 (A): -0.135 -0.109 -1.143 0.383 0.309 0.044 RESID 38 (D): -2.428 -0.094 -0.158 -0.305 0.020 0.013 RESID 39 (K): -2.082 0.104 -0.236 -1.512 0.106 -0.088 RESID 40 (V): -2.620 0.163 -0.673 -1.270 0.673 -0.276 RESID 41 (A): 1.556 -0.099 -0.627 -0.010 0.177 0.572 RESID 42 (G): -1.496 ----- -1.127 -0.412 ----- -0.218 RESID 43 (K): -0.398 0.211 -0.418 -0.139 0.835 -0.263 RESID 44 (V): -3.021 -0.006 0.407 1.688 -0.328 0.496 RESID 45 (Q): -0.648 0.515 ----- -1.941 1.371 -0.456 RESID 46 (P): ----- -0.158 0.476 1.104 0.184 ----- RESID 47 (E): 0.471 0.151 0.131 -0.561 0.689 -0.014 RESID 48 (D): 2.426 0.222 -0.378 -0.411 0.019 0.410 RESID 49 (N): -0.711 0.170 0.044 -1.252 0.433 -0.387 RESID 50 (K): 2.113 -0.238 1.683 1.533 0.915 0.374 RESID 51 (G): -2.202 ----- 0.457 0.601 ----- -0.358 RESID 52 (V): 0.353 0.077 -0.340 -0.446 0.497 -0.228 RESID 53 (F): 1.011 0.161 -1.206 -2.357 -0.914 0.017 RESID 54 (Q): -0.510 0.097 -1.322 -1.316 1.142 -0.849 RESID 55 (G): -0.318 ----- -0.257 -0.770 ----- -0.105 RESID 56 (V): -0.562 0.306 -0.142 -0.736 0.038 0.151 RESID 57 (H): 1.593 0.079 ----- -0.381 -0.975 -0.134 RESID 58 (D): ----- 0.300 -1.061 -2.198 0.604 ----- RESID 59 (S): 0.817 0.167 -1.238 -1.748 0.493 0.380 RESID 60 (A): 1.688 -0.011 -0.193 0.084 0.316 0.408 RESID 61 (E): 0.088 0.202 -0.388 -0.519 0.689 0.516 RESID 62 (K): 1.193 0.174 1.018 -0.024 0.265 0.251 RESID 63 (G): -2.380 ----- 1.991 1.318 ----- 0.090 RESID 64 (K): -0.406 -0.297 2.128 1.336 -1.058 -0.051 RESID 65 (D): 0.914 -0.356 1.000 1.135 -1.742 -0.284 RESID 66 (N): 1.142 -0.029 0.918 0.252 -0.044 -0.518 RESID 67 (A): 1.707 0.098 1.419 0.320 0.579 0.365 RESID 68 (E): -1.254 -0.018 0.519 0.729 0.038 -0.442 RESID 69 (G): -0.350 ----- 1.176 0.260 ----- 0.088 RESID 70 (Q): 0.596 0.060 1.272 0.143 0.463 -0.106 RESID 71 (G): -3.067 ----- -0.266 0.719 ----- -0.026 RESID 72 (E): -2.190 0.022 0.324 0.386 0.422 -0.046 RESID 73 (S): -2.176 0.294 -0.343 -0.798 1.763 -0.081 RESID 74 (L): -4.415 0.185 1.102 0.427 0.209 0.085 RESID 75 (A): 0.422 0.015 -1.049 0.286 0.914 -0.132 RESID 76 (D): -0.097 -0.110 -0.237 0.020 -0.542 -0.402 RESID 77 (Q): 0.595 -0.019 -0.068 0.109 0.528 0.452 RESID 78 (A): -1.601 -0.024 -0.516 -0.163 0.391 -0.226 RESID 79 (R): -1.326 -0.029 -3.350 0.384 0.329 0.306 RESID 80 (D): 1.169 -0.013 0.381 -0.241 -0.594 0.295 RESID 81 (Y): -0.838 0.108 0.187 0.418 -0.233 0.522 RESID 82 (M): 0.417 0.305 -0.466 0.271 0.741 -0.571 RESID 83 (G): 1.097 ----- 1.283 0.081 ----- 0.236 RESID 84 (A): 1.663 -0.065 0.932 0.480 0.082 0.408 RESID 85 (A): -0.500 0.016 -0.518 0.327 0.115 0.306 RESID 86 (K): -1.861 -0.040 -0.240 0.445 0.725 -0.328 RESID 87 (S): -1.419 0.109 -0.217 0.541 0.137 0.207 RESID 88 (K): -0.697 0.308 -0.441 -0.877 -0.182 0.343 RESID 89 (L): -1.626 0.187 -0.312 0.192 0.107 -0.356 RESID 90 (N): 0.647 0.015 -3.665 0.756 1.027 0.132 RESID 91 (D): 0.798 0.025 1.411 0.664 -0.563 0.559 RESID 92 (A): 1.493 -0.081 -0.612 0.656 -0.261 0.664 RESID 93 (V): -1.419 0.143 0.771 -0.246 0.516 -0.224 RESID 94 (E): 1.134 0.084 0.058 -0.435 0.021 0.319 RESID 95 (Y): 1.090 -0.067 0.791 0.380 0.026 0.816 RESID 96 (V): -1.028 -0.196 -0.526 0.435 1.235 -0.006 RESID 97 (S): -0.254 -0.073 -0.035 -0.554 0.352 -0.224 RESID 98 (G): 0.930 ----- 0.345 0.820 ----- 0.284 RESID 99 (R): -0.339 -0.062 -0.860 -0.037 -0.505 0.179 RESID 100 (V): -1.393 0.255 -0.526 -1.943 0.289 -0.530 RESID 101 (H): 2.939 0.196 0.928 0.265 -2.379 0.398 RESID 102 (G): -0.250 ----- 0.290 0.158 ----- -0.553 RESID 103 (E): -1.365 0.135 -1.182 0.304 -0.414 0.027 RESID 104 (E): 2.764 0.321 -0.115 -1.897 1.452 -0.188 RESID 105 (D): 4.533 0.383 ----- -3.061 0.544 0.084 RESID 106 (P): ----- -0.021 -0.372 1.280 -0.104 ----- RESID 107 (T): 0.124 0.221 -0.548 -1.091 0.663 0.163 RESID 108 (K): 1.352 -0.073 -0.190 0.410 1.292 -0.120 DATA CS_STAT_INFO N RMS: 1.714 ppm Count: 101 Average Difference: 0.221 +/- 1.708 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 120 Average Difference: -0.088 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 102 Average Difference: 0.151 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 0.920 ppm Count: 107 Average Difference: 0.142 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 0.744 ppm Count: 94 Average Difference: -0.267 +/- 0.699 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 101 Average Difference: -0.012 +/- 0.359 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 4.271 0.275 RESID 2 (S): CA 58.499 58.499 58.898 -0.398 RESID 2 (S): CB 64.011 64.011 63.058 0.953 RESID 3 (D): HA 4.602 4.602 4.624 -0.022 RESID 3 (D): C 176.010 176.010 177.248 -1.238 RESID 3 (D): CA 54.736 54.736 54.239 0.497 RESID 3 (D): CB 41.269 41.269 41.045 0.224 RESID 4 (A): N 123.253 123.253 124.383 -1.130 RESID 4 (A): HA 4.326 4.326 4.218 0.108 RESID 4 (A): C 178.097 178.097 177.861 0.236 RESID 4 (A): CA 52.847 52.847 53.854 -1.007 RESID 4 (A): CB 19.323 19.323 18.843 0.480 RESID 4 (A): H 8.095 8.095 8.246 -0.151 RESID 5 (G): N 107.651 107.651 105.303 2.348 RESID 5 (G): C 174.828 174.828 172.719 2.109 RESID 5 (G): CA 45.448 45.448 44.541 0.908 RESID 5 (G): H 8.167 8.167 7.943 0.224 RESID 6 (R): N 120.230 120.230 121.162 -0.932 RESID 6 (R): HA 4.349 4.349 4.761 -0.412 RESID 6 (R): C 176.562 176.562 175.215 1.347 RESID 6 (R): CA 56.399 56.399 55.434 0.965 RESID 6 (R): CB 30.831 30.831 31.174 -0.343 RESID 6 (R): H 8.060 8.060 8.530 -0.470 RESID 7 (K): N 121.076 121.076 123.753 -2.677 RESID 7 (K): HA 4.257 4.257 4.370 -0.113 RESID 7 (K): C 177.010 177.010 176.743 0.267 RESID 7 (K): CA 56.920 56.920 56.222 0.698 RESID 7 (K): CB 32.831 32.831 33.582 -0.751 RESID 7 (K): H 8.181 8.181 8.626 -0.445 RESID 8 (G): N 108.196 108.196 113.600 -5.404 RESID 8 (G): C 174.828 174.828 175.420 -0.592 RESID 8 (G): CA 45.829 45.829 46.056 -0.227 RESID 8 (G): H 8.141 8.141 8.652 -0.511 RESID 9 (F): N 120.374 120.374 123.124 -2.750 RESID 9 (F): HA 4.392 4.392 4.350 0.042 RESID 9 (F): C 176.898 176.898 176.988 -0.090 RESID 9 (F): CA 59.980 59.980 58.921 1.059 RESID 9 (F): CB 39.553 39.553 38.763 0.790 RESID 9 (F): H 8.072 8.072 8.232 -0.160 RESID 10 (G): N 107.944 107.944 107.331 0.613 RESID 10 (G): C 175.441 175.441 176.299 -0.858 RESID 10 (G): CA 46.822 46.822 47.363 -0.541 RESID 10 (G): H 8.431 8.431 8.599 -0.168 RESID 11 (E): N 121.098 121.098 122.112 -1.014 RESID 11 (E): HA 4.100 4.100 4.030 0.070 RESID 11 (E): C 175.234 175.234 179.224 -3.990 RESID 11 (E): CA 58.971 58.971 59.861 -0.890 RESID 11 (E): CB 29.898 29.898 29.398 0.500 RESID 11 (E): H 8.003 8.003 8.252 -0.249 RESID 12 (K): N 119.103 119.103 118.308 0.795 RESID 12 (K): HA 4.144 4.144 4.074 0.070 RESID 12 (K): C 178.520 178.520 179.172 -0.652 RESID 12 (K): CA 58.337 58.337 59.391 -1.054 RESID 12 (K): CB 32.394 32.394 32.352 0.042 RESID 12 (K): H 7.930 7.930 7.461 0.469 RESID 13 (A): N 121.534 121.534 123.484 -1.950 RESID 13 (A): HA 4.011 4.011 4.344 -0.333 RESID 13 (A): C 178.364 178.364 180.210 -1.846 RESID 13 (A): CA 54.728 54.728 55.137 -0.409 RESID 13 (A): CB 18.460 18.460 18.231 0.229 RESID 13 (A): H 8.216 8.216 8.755 -0.539 RESID 14 (S): N 111.263 111.263 112.488 -1.225 RESID 14 (S): HA 4.114 4.114 4.223 -0.109 RESID 14 (S): C 176.148 176.148 176.908 -0.760 RESID 14 (S): CA 61.159 61.159 61.828 -0.669 RESID 14 (S): CB 63.250 63.250 62.914 0.336 RESID 14 (S): H 8.000 8.000 8.231 -0.231 RESID 15 (E): N 119.902 119.902 120.206 -0.304 RESID 15 (E): HA 4.166 4.166 4.156 0.010 RESID 15 (E): C 177.493 177.493 177.888 -0.395 RESID 15 (E): CA 58.013 58.013 58.802 -0.789 RESID 15 (E): CB 29.941 29.941 29.581 0.360 RESID 15 (E): H 7.724 7.724 7.483 0.241 RESID 16 (A): N 120.687 120.687 122.368 -1.681 RESID 16 (A): HA 4.261 4.261 4.073 0.188 RESID 16 (A): C 177.933 177.933 179.169 -1.236 RESID 16 (A): CA 53.775 53.775 55.049 -1.274 RESID 16 (A): CB 19.544 19.544 19.067 0.477 RESID 16 (A): H 7.726 7.726 8.198 -0.472 RESID 17 (L): N 116.559 116.559 116.297 0.262 RESID 17 (L): HA 4.359 4.359 4.127 0.232 RESID 17 (L): C 176.277 176.277 177.946 -1.669 RESID 17 (L): CA 54.934 54.934 56.948 -2.014 RESID 17 (L): CB 42.564 42.564 41.609 0.955 RESID 17 (L): H 7.634 7.634 7.578 0.056 RESID 18 (K): N 120.269 120.269 119.520 0.749 RESID 18 (K): HA 4.567 4.567 4.315 0.252 RESID 18 (K): CA 54.489 54.489 55.743 -1.254 RESID 18 (K): CB 32.520 32.520 32.366 0.154 RESID 18 (K): H 7.761 7.761 7.553 0.208 RESID 19 (P): HA 4.443 4.443 4.402 0.041 RESID 19 (P): C 176.984 176.984 175.965 1.019 RESID 19 (P): CA 63.833 63.833 63.254 0.579 RESID 19 (P): CB 32.247 32.247 32.367 -0.120 RESID 20 (D): N 119.103 119.103 117.237 1.866 RESID 20 (D): HA 4.602 4.602 4.759 -0.157 RESID 20 (D): C 176.639 176.639 175.689 0.950 RESID 20 (D): CA 54.497 54.497 53.507 0.990 RESID 20 (D): CB 41.231 41.231 41.968 -0.737 RESID 20 (D): H 8.383 8.383 8.353 0.030 RESID 21 (S): N 115.970 115.970 115.669 0.301 RESID 21 (S): HA 4.376 4.376 4.429 -0.053 RESID 21 (S): C 174.889 174.889 174.980 -0.091 RESID 21 (S): CA 59.093 59.093 58.939 0.154 RESID 21 (S): CB 63.860 63.860 63.911 -0.051 RESID 21 (S): H 8.054 8.054 8.471 -0.417 RESID 22 (Q): N 120.766 120.766 117.762 3.004 RESID 22 (Q): HA 4.278 4.278 4.235 0.043 RESID 22 (Q): C 175.984 175.984 176.577 -0.593 RESID 22 (Q): CA 56.739 56.739 57.220 -0.481 RESID 22 (Q): CB 29.191 29.191 28.941 0.250 RESID 22 (Q): H 8.452 8.452 8.508 -0.056 RESID 23 (K): N 120.410 120.410 120.318 0.092 RESID 23 (K): HA 4.337 4.337 4.557 -0.220 RESID 23 (K): C 176.191 176.191 175.368 0.823 RESID 23 (K): CA 56.208 56.208 55.126 1.082 RESID 23 (K): CB 33.736 33.736 31.199 2.537 RESID 23 (K): H 7.935 7.935 7.596 0.339 RESID 24 (S): N 117.302 117.302 116.943 0.359 RESID 24 (S): HA 4.492 4.492 4.658 -0.166 RESID 24 (S): C 175.717 175.717 174.892 0.825 RESID 24 (S): CA 58.145 58.145 57.569 0.577 RESID 24 (S): CB 63.815 63.815 64.007 -0.192 RESID 24 (S): H 8.365 8.365 8.561 -0.196 RESID 25 (Y): N 121.904 121.904 123.841 -1.937 RESID 25 (Y): HA 4.382 4.382 4.431 -0.049 RESID 25 (Y): C 177.752 177.752 177.161 0.591 RESID 25 (Y): CA 60.945 60.945 62.028 -1.083 RESID 25 (Y): CB 37.821 37.821 37.636 0.184 RESID 25 (Y): H 8.205 8.205 8.665 -0.460 RESID 26 (A): N 121.123 121.123 121.137 -0.014 RESID 26 (A): HA 4.057 4.057 4.045 0.012 RESID 26 (A): C 179.037 179.037 180.243 -1.206 RESID 26 (A): CA 55.537 55.537 55.236 0.301 RESID 26 (A): CB 18.474 18.474 17.776 0.698 RESID 26 (A): H 8.233 8.233 8.467 -0.234 RESID 27 (E): N 117.313 117.313 118.073 -0.760 RESID 27 (E): HA 4.017 4.017 4.189 -0.172 RESID 27 (E): C 179.166 179.166 179.181 -0.015 RESID 27 (E): CA 59.478 59.478 58.864 0.614 RESID 27 (E): CB 29.866 29.866 29.583 0.283 RESID 27 (E): H 7.922 7.922 7.905 0.017 RESID 28 (Q): N 118.602 118.602 119.259 -0.657 RESID 28 (Q): HA 4.188 4.188 3.941 0.247 RESID 28 (Q): C 179.132 179.132 178.685 0.447 RESID 28 (Q): CA 58.845 58.845 58.714 0.131 RESID 28 (Q): CB 29.382 29.382 28.409 0.973 RESID 28 (Q): H 8.179 8.179 7.729 0.450 RESID 29 (G): N 107.984 107.984 106.983 1.001 RESID 29 (G): C 174.518 174.518 175.715 -1.197 RESID 29 (G): CA 47.586 47.586 46.736 0.850 RESID 29 (G): H 8.804 8.804 8.584 0.220 RESID 30 (K): N 121.339 121.339 122.211 -0.872 RESID 30 (K): HA 3.961 3.961 3.898 0.063 RESID 30 (K): C 178.925 178.925 178.771 0.154 RESID 30 (K): CA 60.400 60.400 59.933 0.467 RESID 30 (K): CB 32.427 32.427 32.355 0.072 RESID 30 (K): H 8.406 8.406 7.416 0.990 RESID 31 (E): N 119.880 119.880 119.462 0.418 RESID 31 (E): HA 4.040 4.040 4.100 -0.060 RESID 31 (E): C 177.761 177.761 178.689 -0.928 RESID 31 (E): CA 59.531 59.531 58.611 0.920 RESID 31 (E): CB 29.531 29.531 29.083 0.448 RESID 31 (E): H 8.090 8.090 8.240 -0.150 RESID 32 (Y): N 119.786 119.786 120.354 -0.568 RESID 32 (Y): HA 4.271 4.271 4.128 0.143 RESID 32 (Y): C 178.054 178.054 177.906 0.148 RESID 32 (Y): CA 61.720 61.720 62.017 -0.297 RESID 32 (Y): CB 38.931 38.931 38.486 0.445 RESID 32 (Y): H 8.052 8.052 7.685 0.367 RESID 33 (I): N 116.856 116.856 118.092 -1.236 RESID 33 (I): HA 3.792 3.792 3.679 0.113 RESID 33 (I): C 177.519 177.519 178.052 -0.533 RESID 33 (I): CA 64.019 64.019 65.656 -1.637 RESID 33 (I): CB 38.111 38.111 37.820 0.291 RESID 33 (I): H 8.249 8.249 7.933 0.316 RESID 34 (T): N 114.203 114.203 114.522 -0.319 RESID 34 (T): HA 3.934 3.934 3.868 0.066 RESID 34 (T): C 176.579 176.579 176.496 0.083 RESID 34 (T): CA 66.459 66.459 66.711 -0.252 RESID 34 (T): CB 68.845 68.845 67.885 0.960 RESID 34 (T): H 8.254 8.254 7.933 0.321 RESID 35 (D): N 121.116 121.116 121.425 -0.309 RESID 35 (D): HA 4.496 4.496 4.303 0.193 RESID 35 (D): C 177.933 177.933 178.394 -0.461 RESID 35 (D): CA 57.062 57.062 57.478 -0.416 RESID 35 (D): CB 41.828 41.828 40.436 1.392 RESID 35 (D): H 7.880 7.880 8.205 -0.325 RESID 36 (K): N 116.457 116.457 118.929 -2.472 RESID 36 (K): HA 4.157 4.157 4.078 0.079 RESID 36 (K): C 177.968 177.968 178.696 -0.728 RESID 36 (K): CA 56.871 56.871 58.786 -1.915 RESID 36 (K): CB 31.913 31.913 32.331 -0.418 RESID 36 (K): H 7.677 7.677 7.646 0.031 RESID 37 (A): N 121.588 121.588 121.720 -0.132 RESID 37 (A): HA 4.005 4.005 4.146 -0.141 RESID 37 (A): C 178.795 178.795 180.047 -1.252 RESID 37 (A): CA 55.331 55.331 54.795 0.536 RESID 37 (A): CB 18.474 18.474 18.285 0.189 RESID 37 (A): H 8.296 8.296 8.292 0.004 RESID 38 (D): N 116.490 116.490 118.881 -2.391 RESID 38 (D): HA 4.409 4.409 4.515 -0.106 RESID 38 (D): C 178.347 178.347 178.502 -0.155 RESID 38 (D): CA 56.729 56.729 57.080 -0.351 RESID 38 (D): CB 41.048 41.048 41.089 -0.041 RESID 38 (D): H 8.046 8.046 8.223 -0.177 RESID 39 (K): N 118.627 118.627 120.457 -1.830 RESID 39 (K): HA 4.148 4.148 4.072 0.076 RESID 39 (K): C 178.588 178.588 179.017 -0.429 RESID 39 (K): CA 58.226 58.226 59.703 -1.477 RESID 39 (K): CB 32.657 32.657 32.634 0.023 RESID 39 (K): H 7.757 7.757 7.773 -0.016 RESID 40 (V): N 116.146 116.146 118.866 -2.720 RESID 40 (V): HA 3.909 3.909 3.704 0.205 RESID 40 (V): C 176.683 176.683 177.106 -0.423 RESID 40 (V): CA 64.408 64.408 65.956 -1.548 RESID 40 (V): CB 32.334 32.334 31.868 0.466 RESID 40 (V): H 7.792 7.792 7.955 -0.163 RESID 41 (A): N 122.561 122.561 120.869 1.692 RESID 41 (A): HA 4.123 4.123 4.235 -0.112 RESID 41 (A): C 179.106 179.106 179.710 -0.604 RESID 41 (A): CA 54.529 54.529 54.667 -0.138 RESID 41 (A): CB 18.601 18.601 18.324 0.277 RESID 41 (A): H 8.094 8.094 7.482 0.612 RESID 42 (G): N 105.072 105.072 106.624 -1.552 RESID 42 (G): C 174.941 174.941 176.069 -1.128 RESID 42 (G): CA 46.027 46.027 46.124 -0.097 RESID 42 (G): H 8.044 8.044 8.120 -0.076 RESID 43 (K): N 119.123 119.123 119.814 -0.691 RESID 43 (K): HA 4.341 4.341 4.182 0.159 RESID 43 (K): C 176.631 176.631 176.728 -0.097 RESID 43 (K): CA 56.797 56.797 56.834 -0.037 RESID 43 (K): CB 33.396 33.396 32.659 0.737 RESID 43 (K): H 7.834 7.834 8.121 -0.287 RESID 44 (V): N 116.413 116.413 119.229 -2.816 RESID 44 (V): HA 4.146 4.146 4.180 -0.034 RESID 44 (V): C 175.018 175.018 174.406 0.612 RESID 44 (V): CA 62.331 62.331 60.752 1.579 RESID 44 (V): CB 32.641 32.641 32.778 -0.137 RESID 44 (V): H 7.650 7.650 7.071 0.579 RESID 45 (Q): N 122.078 122.078 126.996 -4.918 RESID 45 (Q): HA 4.659 4.659 4.746 -0.087 RESID 45 (Q): CA 53.664 53.664 53.132 0.532 RESID 45 (Q): CB 29.329 29.329 28.366 0.963 RESID 45 (Q): H 8.154 8.154 8.563 -0.409 RESID 46 (P): HA 4.433 4.433 4.327 0.106 RESID 46 (P): C 177.329 177.329 176.932 0.397 RESID 46 (P): CA 63.754 63.754 64.012 -0.258 RESID 46 (P): CB 32.231 32.231 32.145 0.086 RESID 47 (E): N 119.456 119.456 117.446 2.010 RESID 47 (E): HA 4.211 4.211 4.355 -0.144 RESID 47 (E): C 176.484 176.484 175.206 1.278 RESID 47 (E): CA 57.468 57.468 56.512 0.956 RESID 47 (E): CB 30.329 30.329 30.211 0.118 RESID 47 (E): H 8.491 8.491 8.544 -0.053 RESID 48 (D): N 119.108 119.108 118.532 0.576 RESID 48 (D): HA 4.585 4.585 4.762 -0.177 RESID 48 (D): C 175.863 175.863 175.315 0.548 RESID 48 (D): CA 54.579 54.579 52.923 1.656 RESID 48 (D): CB 41.131 41.131 41.853 -0.722 RESID 48 (D): H 8.137 8.137 7.870 0.267 RESID 49 (N): N 117.714 117.714 117.111 0.603 RESID 49 (N): HA 4.665 4.665 4.902 -0.237 RESID 49 (N): C 174.975 174.975 175.018 -0.043 RESID 49 (N): CA 53.728 53.728 52.515 1.213 RESID 49 (N): CB 39.131 39.131 39.933 -0.802 RESID 49 (N): H 8.173 8.173 8.457 -0.284 RESID 50 (K): N 120.215 120.215 120.202 0.013 RESID 50 (K): HA 4.308 4.308 4.600 -0.292 RESID 50 (K): C 176.950 176.950 175.012 1.938 RESID 50 (K): CA 56.828 56.828 56.412 0.416 RESID 50 (K): CB 33.031 33.031 34.421 -1.390 RESID 50 (K): H 8.098 8.098 8.341 -0.243 RESID 51 (G): N 109.286 109.286 108.947 0.339 RESID 51 (G): C 175.251 175.251 174.276 0.975 RESID 51 (G): CA 45.913 45.913 45.405 0.508 RESID 51 (G): H 8.295 8.295 8.391 -0.096 RESID 52 (V): N 119.528 119.528 125.687 -6.159 RESID 52 (V): HA 3.864 3.864 3.702 0.162 RESID 52 (V): C 176.372 176.372 177.168 -0.796 RESID 52 (V): CA 64.346 64.346 64.006 0.340 RESID 52 (V): CB 32.230 32.230 32.076 0.154 RESID 52 (V): H 7.940 7.940 8.421 -0.481 RESID 53 (F): N 118.265 118.265 119.610 -1.345 RESID 53 (F): HA 4.593 4.593 4.169 0.424 RESID 53 (F): C 176.441 176.441 178.378 -1.937 RESID 53 (F): CA 58.676 58.676 61.069 -2.393 RESID 53 (F): CB 38.635 38.635 38.375 0.260 RESID 53 (F): H 8.046 8.046 8.267 -0.221 RESID 54 (Q): N 119.441 119.441 118.992 0.449 RESID 54 (Q): HA 4.171 4.171 4.077 0.094 RESID 54 (Q): C 177.166 177.166 178.590 -1.424 RESID 54 (Q): CA 57.549 57.549 59.031 -1.482 RESID 54 (Q): CB 29.499 29.499 28.375 1.125 RESID 54 (Q): H 7.978 7.978 8.217 -0.239 RESID 55 (G): N 107.822 107.822 107.128 0.694 RESID 55 (G): C 175.294 175.294 176.033 -0.739 RESID 55 (G): CA 46.188 46.188 47.306 -1.118 RESID 55 (G): H 8.120 8.120 7.791 0.329 RESID 56 (V): N 119.174 119.174 121.359 -2.185 RESID 56 (V): HA 3.972 3.972 3.605 0.367 RESID 56 (V): C 176.527 176.527 177.578 -1.051 RESID 56 (V): CA 64.004 64.004 66.314 -2.310 RESID 56 (V): CB 32.192 32.192 31.389 0.803 RESID 56 (V): H 7.774 7.774 7.446 0.328 RESID 57 (H): N 119.221 119.221 117.285 1.936 RESID 57 (H): HA 4.542 4.542 4.641 -0.099 RESID 57 (H): CA 56.973 56.973 57.892 -0.920 RESID 57 (H): CB 29.608 29.608 30.426 -0.818 RESID 57 (H): H 8.201 8.201 7.708 0.493 RESID 58 (D): HA 4.580 4.580 4.659 -0.079 RESID 58 (D): C 177.097 177.097 178.143 -1.046 RESID 58 (D): CA 55.021 55.021 56.706 -1.685 RESID 58 (D): CB 41.236 41.236 40.824 0.412 RESID 59 (S): N 116.347 116.347 114.866 1.481 RESID 59 (S): HA 4.372 4.372 4.043 0.329 RESID 59 (S): C 175.087 175.087 175.147 -0.060 RESID 59 (S): CA 59.207 59.207 61.685 -2.478 RESID 59 (S): CB 63.780 63.780 63.278 0.502 RESID 59 (S): H 8.134 8.134 8.273 -0.139 RESID 60 (A): N 125.097 125.097 121.132 3.965 RESID 60 (A): HA 4.253 4.253 4.189 0.064 RESID 60 (A): C 178.192 178.192 178.835 -0.643 RESID 60 (A): CA 53.561 53.561 54.125 -0.564 RESID 60 (A): CB 19.078 19.078 18.970 0.108 RESID 60 (A): H 8.203 8.203 8.239 -0.036 RESID 61 (E): N 118.432 118.432 117.325 1.107 RESID 61 (E): HA 4.200 4.200 4.063 0.137 RESID 61 (E): C 177.036 177.036 176.669 0.367 RESID 61 (E): CA 57.224 57.224 58.472 -1.248 RESID 61 (E): CB 30.228 30.228 30.453 -0.225 RESID 61 (E): H 8.095 8.095 7.532 0.563 RESID 62 (K): N 120.770 120.770 117.580 3.190 RESID 62 (K): HA 4.297 4.297 3.937 0.360 RESID 62 (K): C 177.450 177.450 174.981 2.469 RESID 62 (K): CA 56.826 56.826 57.072 -0.246 RESID 62 (K): CB 32.943 32.943 31.573 1.371 RESID 62 (K): H 7.969 7.969 8.460 -0.491 RESID 63 (G): N 108.912 108.912 112.044 -3.132 RESID 63 (G): C 174.432 174.432 172.442 1.990 RESID 63 (G): CA 45.751 45.751 44.166 1.585 RESID 63 (G): H 8.287 8.287 8.360 -0.073 RESID 64 (K): N 120.529 120.529 120.743 -0.214 RESID 64 (K): HA 4.298 4.298 4.660 -0.362 RESID 64 (K): C 176.622 176.622 174.114 2.508 RESID 64 (K): CA 56.731 56.731 56.463 0.268 RESID 64 (K): CB 33.117 33.117 34.175 -1.058 RESID 64 (K): H 8.019 8.019 8.018 0.001 RESID 65 (D): N 120.673 120.673 121.295 -0.622 RESID 65 (D): HA 4.580 4.580 4.779 -0.199 RESID 65 (D): C 176.226 176.226 174.478 1.748 RESID 65 (D): CA 54.783 54.783 53.805 0.978 RESID 65 (D): CB 41.172 41.172 42.069 -0.897 RESID 65 (D): H 8.296 8.296 8.115 0.181 RESID 66 (N): N 118.902 118.902 116.823 2.079 RESID 66 (N): HA 4.690 4.690 4.980 -0.290 RESID 66 (N): C 175.217 175.217 173.978 1.239 RESID 66 (N): CA 53.475 53.475 52.280 1.195 RESID 66 (N): CB 39.117 39.117 40.565 -1.448 RESID 66 (N): H 8.212 8.212 8.350 -0.138 RESID 67 (A): N 124.149 124.149 121.276 2.873 RESID 67 (A): HA 4.300 4.300 4.233 0.067 RESID 67 (A): C 177.890 177.890 177.081 0.809 RESID 67 (A): CA 53.053 53.053 52.201 0.852 RESID 67 (A): CB 19.427 19.427 19.409 0.018 RESID 67 (A): H 8.212 8.212 8.303 -0.091 RESID 68 (E): N 119.216 119.216 120.172 -0.956 RESID 68 (E): HA 4.271 4.271 4.204 0.067 RESID 68 (E): C 177.243 177.243 177.159 0.084 RESID 68 (E): CA 56.797 56.797 56.446 0.351 RESID 68 (E): CB 30.159 30.159 30.370 -0.211 RESID 68 (E): H 8.286 8.286 8.337 -0.051 RESID 69 (G): N 109.637 109.637 109.590 0.047 RESID 69 (G): C 174.371 174.371 173.262 1.109 RESID 69 (G): CA 45.634 45.634 44.897 0.737 RESID 69 (G): H 8.293 8.293 8.540 -0.247 RESID 70 (Q): N 119.629 119.629 118.361 1.268 RESID 70 (Q): HA 4.393 4.393 4.242 0.151 RESID 70 (Q): C 176.502 176.502 176.081 0.421 RESID 70 (Q): CA 56.046 56.046 56.398 -0.352 RESID 70 (Q): CB 29.627 29.627 29.106 0.521 RESID 70 (Q): H 8.201 8.201 8.719 -0.518 RESID 71 (G): N 109.977 109.977 110.531 -0.554 RESID 71 (G): C 173.992 173.992 174.824 -0.832 RESID 71 (G): CA 45.634 45.634 44.599 1.035 RESID 71 (G): H 8.424 8.424 8.312 0.112 RESID 72 (E): N 120.532 120.532 120.355 0.177 RESID 72 (E): HA 4.411 4.411 4.222 0.189 RESID 72 (E): C 176.639 176.639 176.323 0.316 RESID 72 (E): CA 56.618 56.618 56.484 0.134 RESID 72 (E): CB 30.731 30.731 30.229 0.502 RESID 72 (E): H 8.244 8.244 8.365 -0.121 RESID 73 (S): N 117.827 117.827 115.798 2.029 RESID 73 (S): HA 4.589 4.589 4.290 0.299 RESID 73 (S): C 175.475 175.475 175.502 -0.027 RESID 73 (S): CA 58.064 58.064 58.630 -0.566 RESID 73 (S): CB 64.761 64.761 62.747 2.014 RESID 73 (S): H 8.689 8.689 8.570 0.119 RESID 74 (L): N 124.414 124.414 128.680 -4.266 RESID 74 (L): HA 4.201 4.201 3.988 0.213 RESID 74 (L): C 178.735 178.735 177.944 0.791 RESID 74 (L): CA 57.895 57.895 57.303 0.592 RESID 74 (L): CB 41.934 41.934 41.572 0.362 RESID 74 (L): H 8.514 8.514 8.451 0.063 RESID 75 (A): N 120.291 120.291 119.841 0.450 RESID 75 (A): HA 3.990 3.990 3.970 0.019 RESID 75 (A): C 179.046 179.046 180.074 -1.028 RESID 75 (A): CA 55.267 55.267 54.969 0.298 RESID 75 (A): CB 18.594 18.594 17.678 0.916 RESID 75 (A): H 8.160 8.160 8.273 -0.113 RESID 76 (D): N 117.288 117.288 117.160 0.128 RESID 76 (D): HA 4.406 4.406 4.519 -0.113 RESID 76 (D): C 178.476 178.476 178.664 -0.188 RESID 76 (D): CA 57.133 57.133 57.032 0.101 RESID 76 (D): CB 40.652 40.652 41.233 -0.581 RESID 76 (D): H 7.773 7.773 8.144 -0.371 RESID 77 (Q): N 119.454 119.454 118.871 0.583 RESID 77 (Q): HA 4.162 4.162 4.184 -0.022 RESID 77 (Q): C 178.037 178.037 178.122 -0.085 RESID 77 (Q): CA 58.381 58.381 58.149 0.232 RESID 77 (Q): CB 29.480 29.480 28.913 0.567 RESID 77 (Q): H 7.994 7.994 7.609 0.385 RESID 78 (A): N 121.577 121.577 123.256 -1.679 RESID 78 (A): HA 4.149 4.149 4.161 -0.012 RESID 78 (A): C 178.977 178.977 179.551 -0.574 RESID 78 (A): CA 55.131 55.131 55.321 -0.190 RESID 78 (A): CB 18.655 18.655 18.257 0.398 RESID 78 (A): H 8.498 8.498 8.634 -0.136 RESID 79 (R): N 117.138 117.138 118.543 -1.405 RESID 79 (R): HA 4.012 4.012 4.049 -0.037 RESID 79 (R): C 175.449 175.449 178.771 -3.322 RESID 79 (R): CA 59.503 59.503 58.960 0.543 RESID 79 (R): CB 30.146 30.146 29.673 0.473 RESID 79 (R): H 8.101 8.101 7.737 0.364 RESID 80 (D): N 120.784 120.784 119.640 1.144 RESID 80 (D): HA 4.513 4.513 4.510 0.003 RESID 80 (D): C 178.882 178.882 178.472 0.410 RESID 80 (D): CA 56.876 56.876 57.245 -0.369 RESID 80 (D): CB 40.328 40.328 41.109 -0.781 RESID 80 (D): H 8.000 8.000 7.632 0.368 RESID 81 (Y): N 120.298 120.298 121.660 -1.362 RESID 81 (Y): HA 4.431 4.431 4.294 0.137 RESID 81 (Y): C 177.855 177.855 177.837 0.018 RESID 81 (Y): CA 60.834 60.834 60.352 0.482 RESID 81 (Y): CB 38.478 38.478 38.636 -0.158 RESID 81 (Y): H 8.127 8.127 7.625 0.502 RESID 82 (M): N 118.452 118.452 117.748 0.704 RESID 82 (M): HA 4.239 4.239 3.920 0.319 RESID 82 (M): C 178.175 178.175 178.782 -0.607 RESID 82 (M): CA 58.757 58.757 58.403 0.354 RESID 82 (M): CB 32.631 32.631 31.960 0.671 RESID 82 (M): H 8.382 8.382 8.840 -0.458 RESID 83 (G): N 106.740 106.740 105.450 1.290 RESID 83 (G): C 176.717 176.717 175.229 1.488 RESID 83 (G): CA 47.331 47.331 47.197 0.134 RESID 83 (G): H 8.308 8.308 7.983 0.325 RESID 84 (A): N 125.357 125.357 124.033 1.324 RESID 84 (A): HA 4.287 4.287 4.189 0.098 RESID 84 (A): C 180.149 180.149 179.262 0.887 RESID 84 (A): CA 54.648 54.648 54.602 0.046 RESID 84 (A): CB 18.541 18.541 18.276 0.265 RESID 84 (A): H 7.905 7.905 7.435 0.470 RESID 85 (A): N 121.332 121.332 120.698 0.634 RESID 85 (A): HA 4.025 4.025 3.957 0.068 RESID 85 (A): C 178.847 178.847 179.693 -0.846 RESID 85 (A): CA 55.283 55.283 54.920 0.363 RESID 85 (A): CB 18.487 18.487 18.013 0.474 RESID 85 (A): H 8.341 8.341 7.605 0.736 RESID 86 (K): N 116.980 116.980 119.173 -2.193 RESID 86 (K): HA 3.872 3.872 3.883 -0.011 RESID 86 (K): C 178.485 178.485 178.801 -0.316 RESID 86 (K): CA 60.193 60.193 59.844 0.349 RESID 86 (K): CB 32.331 32.331 32.063 0.268 RESID 86 (K): H 8.360 8.360 7.615 0.745 RESID 87 (S): N 113.632 113.632 114.587 -0.955 RESID 87 (S): HA 4.299 4.299 4.164 0.135 RESID 87 (S): C 176.467 176.467 176.600 -0.133 RESID 87 (S): CA 61.614 61.614 61.391 0.223 RESID 87 (S): CB 63.064 63.064 62.848 0.216 RESID 87 (S): H 7.863 7.863 7.676 0.187 RESID 88 (K): N 120.925 120.925 121.243 -0.318 RESID 88 (K): HA 4.345 4.345 4.033 0.312 RESID 88 (K): C 178.502 178.502 178.998 -0.496 RESID 88 (K): CA 57.696 57.696 58.499 -0.803 RESID 88 (K): CB 32.011 32.011 32.172 -0.161 RESID 88 (K): H 7.843 7.843 7.687 0.156 RESID 89 (L): N 119.955 119.955 120.927 -0.972 RESID 89 (L): HA 4.105 4.105 3.910 0.195 RESID 89 (L): C 178.209 178.209 178.452 -0.243 RESID 89 (L): CA 58.197 58.197 58.009 0.188 RESID 89 (L): CB 41.631 41.631 41.617 0.014 RESID 89 (L): H 8.174 8.174 8.419 -0.245 RESID 90 (N): N 117.013 117.013 116.396 0.617 RESID 90 (N): HA 4.393 4.393 4.371 0.022 RESID 90 (N): C 174.164 174.164 177.533 -3.369 RESID 90 (N): CA 57.166 57.166 56.788 0.378 RESID 90 (N): CB 38.952 38.952 38.239 0.714 RESID 90 (N): H 8.223 8.223 8.247 -0.024 RESID 91 (D): N 119.959 119.959 118.707 1.252 RESID 91 (D): HA 4.457 4.457 4.472 -0.015 RESID 91 (D): C 178.804 178.804 177.718 1.086 RESID 91 (D): CA 57.438 57.438 57.140 0.298 RESID 91 (D): CB 40.179 40.179 40.661 -0.482 RESID 91 (D): H 8.043 8.043 7.502 0.541 RESID 92 (A): N 123.900 123.900 122.418 1.482 RESID 92 (A): HA 4.203 4.203 4.252 -0.049 RESID 92 (A): C 178.951 178.951 179.586 -0.635 RESID 92 (A): CA 55.537 55.537 54.998 0.539 RESID 92 (A): CB 18.504 18.504 18.708 -0.204 RESID 92 (A): H 8.256 8.256 7.580 0.676 RESID 93 (V): N 118.228 118.228 119.877 -1.649 RESID 93 (V): HA 3.594 3.594 3.499 0.095 RESID 93 (V): C 178.761 178.761 177.996 0.765 RESID 93 (V): CA 67.157 67.157 67.694 -0.537 RESID 93 (V): CB 31.795 31.795 31.142 0.653 RESID 93 (V): H 8.449 8.449 8.603 -0.154 RESID 94 (E): N 120.485 120.485 119.340 1.145 RESID 94 (E): HA 4.045 4.045 3.940 0.105 RESID 94 (E): C 179.347 179.347 179.333 0.014 RESID 94 (E): CA 59.631 59.631 60.039 -0.408 RESID 94 (E): CB 29.531 29.531 29.614 -0.083 RESID 94 (E): H 8.175 8.175 7.870 0.305 RESID 95 (Y): N 120.806 120.806 119.814 0.992 RESID 95 (Y): HA 4.228 4.228 4.302 -0.074 RESID 95 (Y): C 178.407 178.407 177.630 0.777 RESID 95 (Y): CA 61.561 61.561 60.942 0.619 RESID 95 (Y): CB 38.631 38.631 38.669 -0.038 RESID 95 (Y): H 8.197 8.197 7.369 0.828 RESID 96 (V): N 118.584 118.584 119.594 -1.010 RESID 96 (V): HA 3.483 3.483 3.536 -0.053 RESID 96 (V): C 177.752 177.752 177.936 -0.184 RESID 96 (V): CA 66.680 66.680 67.174 -0.494 RESID 96 (V): CB 32.022 32.022 31.536 0.486 RESID 96 (V): H 8.525 8.525 8.585 -0.060 RESID 97 (S): N 114.566 114.566 114.644 -0.078 RESID 97 (S): HA 4.080 4.080 4.122 -0.042 RESID 97 (S): C 176.803 176.803 176.802 0.001 RESID 97 (S): CA 61.800 61.800 61.703 0.097 RESID 97 (S): CB 63.258 63.258 62.963 0.295 RESID 97 (S): H 8.642 8.642 8.784 -0.142 RESID 98 (G): N 107.586 107.586 106.573 1.013 RESID 98 (G): C 175.553 175.553 174.925 0.628 RESID 98 (G): CA 46.556 46.556 45.710 0.846 RESID 98 (G): H 7.926 7.926 7.590 0.336 RESID 99 (R): N 119.948 119.948 120.372 -0.424 RESID 99 (R): HA 4.203 4.203 4.304 -0.101 RESID 99 (R): C 177.830 177.830 178.762 -0.932 RESID 99 (R): CA 57.129 57.129 57.734 -0.605 RESID 99 (R): CB 30.212 30.212 30.912 -0.700 RESID 99 (R): H 7.611 7.611 7.409 0.202 RESID 100 (V): N 116.709 116.709 120.329 -3.620 RESID 100 (V): HA 3.940 3.940 3.567 0.373 RESID 100 (V): C 176.381 176.381 177.469 -1.088 RESID 100 (V): CA 63.931 63.931 66.625 -2.694 RESID 100 (V): CB 32.331 32.331 31.336 0.995 RESID 100 (V): H 7.906 7.906 8.662 -0.756 RESID 101 (H): N 117.584 117.584 119.095 -1.511 RESID 101 (H): HA 4.775 4.775 4.499 0.276 RESID 101 (H): C 175.484 175.484 176.233 -0.749 RESID 101 (H): CA 55.862 55.862 58.514 -2.651 RESID 101 (H): CB 29.517 29.517 29.783 -0.266 RESID 101 (H): H 8.061 8.061 7.799 0.262 RESID 102 (G): N 109.164 109.164 105.348 3.816 RESID 102 (G): C 174.121 174.121 173.558 0.563 RESID 102 (G): CA 45.719 45.719 44.765 0.954 RESID 102 (G): H 7.990 7.990 8.130 -0.140 RESID 103 (E): N 120.493 120.493 120.133 0.360 RESID 103 (E): HA 4.315 4.315 4.473 -0.158 RESID 103 (E): C 176.467 176.467 176.724 -0.257 RESID 103 (E): CA 56.451 56.451 57.011 -0.560 RESID 103 (E): CB 30.731 30.731 31.823 -1.092 RESID 103 (E): H 8.320 8.320 7.909 0.411 RESID 104 (E): N 122.018 122.018 117.954 4.064 RESID 104 (E): HA 4.263 4.263 4.361 -0.098 RESID 104 (E): C 175.820 175.820 175.578 0.242 RESID 104 (E): CA 56.480 56.480 56.758 -0.278 RESID 104 (E): CB 30.654 30.654 32.101 -1.447 RESID 104 (E): H 8.358 8.358 7.811 0.547 RESID 105 (D): N 122.625 122.625 119.610 3.015 RESID 105 (D): HA 4.898 4.898 4.472 0.426 RESID 105 (D): CA 51.728 51.728 54.648 -2.920 RESID 105 (D): CB 41.614 41.614 40.495 1.119 RESID 105 (D): H 8.350 8.350 8.005 0.345 RESID 106 (P): HA 4.466 4.466 4.388 0.078 RESID 106 (P): C 177.605 177.605 177.014 0.591 RESID 106 (P): CA 63.921 63.921 64.566 -0.645 RESID 106 (P): CB 32.296 32.296 32.108 0.188 RESID 107 (T): N 111.954 111.954 108.334 3.620 RESID 107 (T): HA 4.281 4.281 4.029 0.252 RESID 107 (T): C 174.889 174.889 174.202 0.687 RESID 107 (T): CA 62.896 62.896 63.255 -0.359 RESID 107 (T): CB 69.593 69.593 67.638 1.955 RESID 107 (T): H 8.355 8.355 7.880 0.475 RESID 108 (K): N 123.177 123.177 120.174 3.003 RESID 108 (K): HA 4.355 4.355 4.409 -0.054 RESID 108 (K): C 175.406 175.406 176.240 -0.834 RESID 108 (K): CA 56.252 56.252 57.454 -1.202 RESID 108 (K): CB 32.964 32.964 33.486 -0.522 RESID 108 (K): H 7.739 7.739 8.199 -0.460 N HA C CA CB H RESID 3 (D): ----- -0.022 -1.238 0.497 0.224 ----- RESID 4 (A): -1.130 0.108 0.236 -1.007 0.480 -0.151 RESID 5 (G): 2.348 ----- 2.109 0.908 ----- 0.224 RESID 6 (R): -0.932 -0.412 1.347 0.965 -0.343 -0.470 RESID 7 (K): -2.677 -0.113 0.267 0.698 -0.751 -0.445 RESID 8 (G): -5.404 ----- -0.592 -0.227 ----- -0.511 RESID 9 (F): -2.750 0.042 -0.090 1.059 0.790 -0.160 RESID 10 (G): 0.613 ----- -0.858 -0.541 ----- -0.168 RESID 11 (E): -1.014 0.070 -3.990 -0.890 0.500 -0.249 RESID 12 (K): 0.795 0.070 -0.652 -1.054 0.042 0.469 RESID 13 (A): -1.950 -0.333 -1.846 -0.409 0.229 -0.539 RESID 14 (S): -1.225 -0.109 -0.760 -0.669 0.336 -0.231 RESID 15 (E): -0.304 0.010 -0.395 -0.789 0.360 0.241 RESID 16 (A): -1.681 0.188 -1.236 -1.274 0.477 -0.472 RESID 17 (L): 0.262 0.232 -1.669 -2.014 0.955 0.056 RESID 18 (K): 0.749 0.252 ----- -1.254 0.154 0.208 RESID 19 (P): ----- 0.041 1.019 0.579 -0.120 ----- RESID 20 (D): 1.866 -0.157 0.950 0.990 -0.737 0.030 RESID 21 (S): 0.301 -0.053 -0.091 0.154 -0.051 -0.417 RESID 22 (Q): 3.004 0.043 -0.593 -0.481 0.250 -0.056 RESID 23 (K): 0.092 -0.220 0.823 1.082 2.537 0.339 RESID 24 (S): 0.359 -0.166 0.825 0.577 -0.192 -0.196 RESID 25 (Y): -1.937 -0.049 0.591 -1.083 0.184 -0.460 RESID 26 (A): -0.014 0.012 -1.206 0.301 0.698 -0.234 RESID 27 (E): -0.760 -0.172 -0.015 0.614 0.283 0.017 RESID 28 (Q): -0.657 0.247 0.447 0.131 0.973 0.450 RESID 29 (G): 1.001 ----- -1.197 0.850 ----- 0.220 RESID 30 (K): -0.872 0.063 0.154 0.467 0.072 0.990 RESID 31 (E): 0.418 -0.060 -0.928 0.920 0.448 -0.150 RESID 32 (Y): -0.568 0.143 0.148 -0.297 0.445 0.367 RESID 33 (I): -1.236 0.113 -0.533 -1.637 0.291 0.316 RESID 34 (T): -0.319 0.066 0.083 -0.252 0.960 0.321 RESID 35 (D): -0.309 0.193 -0.461 -0.416 1.392 -0.325 RESID 36 (K): -2.472 0.079 -0.728 -1.915 -0.418 0.031 RESID 37 (A): -0.132 -0.141 -1.252 0.536 0.189 0.004 RESID 38 (D): -2.391 -0.106 -0.155 -0.351 -0.041 -0.177 RESID 39 (K): -1.830 0.076 -0.429 -1.477 0.023 -0.016 RESID 40 (V): -2.720 0.205 -0.423 -1.548 0.466 -0.163 RESID 41 (A): 1.692 -0.112 -0.604 -0.138 0.277 0.612 RESID 42 (G): -1.552 ----- -1.128 -0.097 ----- -0.076 RESID 43 (K): -0.691 0.159 -0.097 -0.037 0.737 -0.287 RESID 44 (V): -2.816 -0.034 0.612 1.579 -0.137 0.579 RESID 45 (Q): -4.918 -0.087 ----- 0.532 0.963 -0.409 RESID 46 (P): ----- 0.106 0.397 -0.258 0.086 ----- RESID 47 (E): 2.010 -0.144 1.278 0.956 0.118 -0.053 RESID 48 (D): 0.576 -0.177 0.548 1.656 -0.722 0.267 RESID 49 (N): 0.603 -0.237 -0.043 1.213 -0.802 -0.284 RESID 50 (K): 0.013 -0.292 1.938 0.416 -1.390 -0.243 RESID 51 (G): 0.339 ----- 0.975 0.508 ----- -0.096 RESID 52 (V): -6.159 0.162 -0.796 0.340 0.154 -0.481 RESID 53 (F): -1.345 0.424 -1.937 -2.393 0.260 -0.221 RESID 54 (Q): 0.449 0.094 -1.424 -1.482 1.125 -0.239 RESID 55 (G): 0.694 ----- -0.739 -1.118 ----- 0.329 RESID 56 (V): -2.185 0.367 -1.051 -2.310 0.803 0.328 RESID 57 (H): 1.936 -0.099 ----- -0.920 -0.818 0.493 RESID 58 (D): ----- -0.079 -1.046 -1.685 0.412 ----- RESID 59 (S): 1.481 0.329 -0.060 -2.478 0.502 -0.139 RESID 60 (A): 3.965 0.064 -0.643 -0.564 0.108 -0.036 RESID 61 (E): 1.107 0.137 0.367 -1.248 -0.225 0.563 RESID 62 (K): 3.190 0.360 2.469 -0.246 1.371 -0.491 RESID 63 (G): -3.132 ----- 1.990 1.585 ----- -0.073 RESID 64 (K): -0.214 -0.362 2.508 0.268 -1.058 0.001 RESID 65 (D): -0.622 -0.199 1.748 0.978 -0.897 0.181 RESID 66 (N): 2.079 -0.290 1.239 1.195 -1.448 -0.138 RESID 67 (A): 2.873 0.067 0.809 0.852 0.018 -0.091 RESID 68 (E): -0.956 0.067 0.084 0.351 -0.211 -0.051 RESID 69 (G): 0.047 ----- 1.109 0.737 ----- -0.247 RESID 70 (Q): 1.268 0.151 0.421 -0.352 0.521 -0.518 RESID 71 (G): -0.554 ----- -0.832 1.035 ----- 0.112 RESID 72 (E): 0.177 0.189 0.316 0.134 0.502 -0.121 RESID 73 (S): 2.029 0.299 -0.027 -0.566 2.014 0.119 RESID 74 (L): -4.266 0.213 0.791 0.592 0.362 0.063 RESID 75 (A): 0.450 0.019 -1.028 0.298 0.916 -0.113 RESID 76 (D): 0.128 -0.113 -0.188 0.101 -0.581 -0.371 RESID 77 (Q): 0.583 -0.022 -0.085 0.232 0.567 0.385 RESID 78 (A): -1.679 -0.012 -0.574 -0.190 0.398 -0.136 RESID 79 (R): -1.405 -0.037 -3.322 0.543 0.473 0.364 RESID 80 (D): 1.144 0.003 0.410 -0.369 -0.781 0.368 RESID 81 (Y): -1.362 0.137 0.018 0.482 -0.158 0.502 RESID 82 (M): 0.704 0.319 -0.607 0.354 0.671 -0.458 RESID 83 (G): 1.290 ----- 1.488 0.134 ----- 0.325 RESID 84 (A): 1.324 0.098 0.887 0.046 0.265 0.470 RESID 85 (A): 0.634 0.068 -0.846 0.363 0.474 0.736 RESID 86 (K): -2.193 -0.011 -0.316 0.349 0.268 0.745 RESID 87 (S): -0.955 0.135 -0.133 0.223 0.216 0.187 RESID 88 (K): -0.318 0.312 -0.496 -0.803 -0.161 0.156 RESID 89 (L): -0.972 0.195 -0.243 0.188 0.014 -0.245 RESID 90 (N): 0.617 0.022 -3.369 0.378 0.714 -0.024 RESID 91 (D): 1.252 -0.015 1.086 0.298 -0.482 0.541 RESID 92 (A): 1.482 -0.049 -0.635 0.539 -0.204 0.676 RESID 93 (V): -1.649 0.095 0.765 -0.537 0.653 -0.154 RESID 94 (E): 1.145 0.105 0.014 -0.408 -0.083 0.305 RESID 95 (Y): 0.992 -0.074 0.777 0.619 -0.038 0.828 RESID 96 (V): -1.010 -0.053 -0.184 -0.494 0.486 -0.060 RESID 97 (S): -0.078 -0.042 0.001 0.097 0.295 -0.142 RESID 98 (G): 1.013 ----- 0.628 0.846 ----- 0.336 RESID 99 (R): -0.424 -0.101 -0.932 -0.605 -0.700 0.202 RESID 100 (V): -3.620 0.373 -1.088 -2.694 0.995 -0.756 RESID 101 (H): -1.511 0.276 -0.749 -2.651 -0.266 0.262 RESID 102 (G): 3.816 ----- 0.563 0.954 ----- -0.140 RESID 103 (E): 0.360 -0.158 -0.257 -0.560 -1.092 0.411 RESID 104 (E): 4.064 -0.098 0.242 -0.278 -1.447 0.547 RESID 105 (D): 3.015 0.426 ----- -2.920 1.119 0.345 RESID 106 (P): ----- 0.078 0.591 -0.645 0.188 ----- RESID 107 (T): 3.620 0.252 0.687 -0.359 1.955 0.475 RESID 108 (K): 3.003 -0.054 -0.834 -1.202 -0.522 -0.460 DATA CS_STAT_INFO N RMS: 1.951 ppm Count: 101 Average Difference: 0.128 +/- 1.956 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 120 Average Difference: -0.061 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 102 Average Difference: 0.107 +/- 1.103 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 107 Average Difference: 0.162 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 0.731 ppm Count: 94 Average Difference: -0.200 +/- 0.707 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 101 Average Difference: -0.041 +/- 0.360 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 4.506 0.040 RESID 2 (S): CA 58.499 58.499 58.134 0.365 RESID 2 (S): CB 64.011 64.011 64.027 -0.016 RESID 3 (D): HA 4.602 4.602 4.654 -0.052 RESID 3 (D): C 176.010 176.010 173.729 2.281 RESID 3 (D): CA 54.736 54.736 53.823 0.913 RESID 3 (D): CB 41.269 41.269 41.062 0.207 RESID 4 (A): N 123.253 123.253 121.991 1.262 RESID 4 (A): HA 4.326 4.326 4.359 -0.033 RESID 4 (A): C 178.097 178.097 176.687 1.410 RESID 4 (A): CA 52.847 52.847 52.302 0.545 RESID 4 (A): CB 19.323 19.323 20.351 -1.028 RESID 4 (A): H 8.095 8.095 8.091 0.004 RESID 5 (G): N 107.651 107.651 108.717 -1.066 RESID 5 (G): C 174.828 174.828 173.369 1.459 RESID 5 (G): CA 45.448 45.448 44.578 0.871 RESID 5 (G): H 8.167 8.167 8.181 -0.014 RESID 6 (R): N 120.230 120.230 121.097 -0.867 RESID 6 (R): HA 4.349 4.349 4.267 0.082 RESID 6 (R): C 176.562 176.562 175.977 0.585 RESID 6 (R): CA 56.399 56.399 56.930 -0.531 RESID 6 (R): CB 30.831 30.831 30.743 0.088 RESID 6 (R): H 8.060 8.060 8.389 -0.329 RESID 7 (K): N 121.076 121.076 123.162 -2.086 RESID 7 (K): HA 4.257 4.257 4.392 -0.135 RESID 7 (K): C 177.010 177.010 177.874 -0.864 RESID 7 (K): CA 56.920 56.920 55.857 1.063 RESID 7 (K): CB 32.831 32.831 33.813 -0.982 RESID 7 (K): H 8.181 8.181 8.122 0.059 RESID 8 (G): N 108.196 108.196 108.988 -0.792 RESID 8 (G): C 174.828 174.828 175.785 -0.957 RESID 8 (G): CA 45.829 45.829 46.767 -0.938 RESID 8 (G): H 8.141 8.141 8.738 -0.597 RESID 9 (F): N 120.374 120.374 122.283 -1.909 RESID 9 (F): HA 4.392 4.392 4.272 0.120 RESID 9 (F): C 176.898 176.898 177.144 -0.246 RESID 9 (F): CA 59.980 59.980 58.778 1.202 RESID 9 (F): CB 39.553 39.553 38.916 0.637 RESID 9 (F): H 8.072 8.072 8.256 -0.184 RESID 10 (G): N 107.944 107.944 107.495 0.449 RESID 10 (G): C 175.441 175.441 175.726 -0.285 RESID 10 (G): CA 46.822 46.822 47.539 -0.718 RESID 10 (G): H 8.431 8.431 8.187 0.244 RESID 11 (E): N 121.098 121.098 122.160 -1.062 RESID 11 (E): HA 4.100 4.100 3.981 0.119 RESID 11 (E): C 175.234 175.234 179.177 -3.943 RESID 11 (E): CA 58.971 58.971 59.777 -0.806 RESID 11 (E): CB 29.898 29.898 29.422 0.475 RESID 11 (E): H 8.003 8.003 8.000 0.003 RESID 12 (K): N 119.103 119.103 118.402 0.701 RESID 12 (K): HA 4.144 4.144 3.939 0.205 RESID 12 (K): C 178.520 178.520 178.826 -0.306 RESID 12 (K): CA 58.337 58.337 58.997 -0.660 RESID 12 (K): CB 32.394 32.394 32.085 0.309 RESID 12 (K): H 7.930 7.930 7.311 0.619 RESID 13 (A): N 121.534 121.534 122.255 -0.721 RESID 13 (A): HA 4.011 4.011 3.889 0.122 RESID 13 (A): C 178.364 178.364 179.957 -1.593 RESID 13 (A): CA 54.728 54.728 55.009 -0.281 RESID 13 (A): CB 18.460 18.460 17.959 0.501 RESID 13 (A): H 8.216 8.216 8.336 -0.120 RESID 14 (S): N 111.263 111.263 112.619 -1.356 RESID 14 (S): HA 4.114 4.114 4.124 -0.010 RESID 14 (S): C 176.148 176.148 176.900 -0.752 RESID 14 (S): CA 61.159 61.159 62.192 -1.033 RESID 14 (S): CB 63.250 63.250 63.104 0.146 RESID 14 (S): H 8.000 8.000 8.127 -0.127 RESID 15 (E): N 119.902 119.902 120.461 -0.559 RESID 15 (E): HA 4.166 4.166 4.102 0.064 RESID 15 (E): C 177.493 177.493 177.639 -0.146 RESID 15 (E): CA 58.013 58.013 58.197 -0.184 RESID 15 (E): CB 29.941 29.941 29.669 0.272 RESID 15 (E): H 7.724 7.724 7.428 0.296 RESID 16 (A): N 120.687 120.687 120.893 -0.206 RESID 16 (A): HA 4.261 4.261 4.138 0.123 RESID 16 (A): C 177.933 177.933 179.070 -1.137 RESID 16 (A): CA 53.775 53.775 54.450 -0.675 RESID 16 (A): CB 19.544 19.544 19.186 0.358 RESID 16 (A): H 7.726 7.726 8.057 -0.331 RESID 17 (L): N 116.559 116.559 113.265 3.294 RESID 17 (L): HA 4.359 4.359 4.503 -0.144 RESID 17 (L): C 176.277 176.277 176.741 -0.464 RESID 17 (L): CA 54.934 54.934 55.133 -0.199 RESID 17 (L): CB 42.564 42.564 42.490 0.074 RESID 17 (L): H 7.634 7.634 7.337 0.297 RESID 18 (K): N 120.269 120.269 121.159 -0.890 RESID 18 (K): HA 4.567 4.567 4.146 0.421 RESID 18 (K): CA 54.489 54.489 55.971 -1.482 RESID 18 (K): CB 32.520 32.520 31.491 1.029 RESID 18 (K): H 7.761 7.761 7.605 0.156 RESID 19 (P): HA 4.443 4.443 4.284 0.159 RESID 19 (P): C 176.984 176.984 176.042 0.942 RESID 19 (P): CA 63.833 63.833 63.312 0.521 RESID 19 (P): CB 32.247 32.247 32.401 -0.154 RESID 20 (D): N 119.103 119.103 117.114 1.989 RESID 20 (D): HA 4.602 4.602 4.767 -0.165 RESID 20 (D): C 176.639 176.639 175.300 1.339 RESID 20 (D): CA 54.497 54.497 53.564 0.933 RESID 20 (D): CB 41.231 41.231 42.612 -1.381 RESID 20 (D): H 8.383 8.383 8.052 0.331 RESID 21 (S): N 115.970 115.970 113.852 2.118 RESID 21 (S): HA 4.376 4.376 4.379 -0.003 RESID 21 (S): C 174.889 174.889 175.026 -0.137 RESID 21 (S): CA 59.093 59.093 59.078 0.014 RESID 21 (S): CB 63.860 63.860 63.460 0.400 RESID 21 (S): H 8.054 8.054 8.310 -0.256 RESID 22 (Q): N 120.766 120.766 121.853 -1.087 RESID 22 (Q): HA 4.278 4.278 4.247 0.031 RESID 22 (Q): C 175.984 175.984 174.921 1.063 RESID 22 (Q): CA 56.739 56.739 57.064 -0.325 RESID 22 (Q): CB 29.191 29.191 29.406 -0.215 RESID 22 (Q): H 8.452 8.452 8.111 0.341 RESID 23 (K): N 120.410 120.410 122.240 -1.830 RESID 23 (K): HA 4.337 4.337 4.518 -0.181 RESID 23 (K): C 176.191 176.191 175.027 1.164 RESID 23 (K): CA 56.208 56.208 55.751 0.457 RESID 23 (K): CB 33.736 33.736 32.289 1.446 RESID 23 (K): H 7.935 7.935 8.712 -0.777 RESID 24 (S): N 117.302 117.302 117.047 0.255 RESID 24 (S): HA 4.492 4.492 4.686 -0.194 RESID 24 (S): C 175.717 175.717 174.514 1.203 RESID 24 (S): CA 58.145 58.145 57.061 1.084 RESID 24 (S): CB 63.815 63.815 64.542 -0.727 RESID 24 (S): H 8.365 8.365 7.867 0.498 RESID 25 (Y): N 121.904 121.904 123.239 -1.335 RESID 25 (Y): HA 4.382 4.382 4.163 0.219 RESID 25 (Y): C 177.752 177.752 177.030 0.722 RESID 25 (Y): CA 60.945 60.945 62.916 -1.971 RESID 25 (Y): CB 37.821 37.821 38.405 -0.584 RESID 25 (Y): H 8.205 8.205 9.012 -0.807 RESID 26 (A): N 121.123 121.123 121.643 -0.520 RESID 26 (A): HA 4.057 4.057 3.968 0.089 RESID 26 (A): C 179.037 179.037 180.082 -1.045 RESID 26 (A): CA 55.537 55.537 55.111 0.426 RESID 26 (A): CB 18.474 18.474 18.209 0.265 RESID 26 (A): H 8.233 8.233 8.308 -0.075 RESID 27 (E): N 117.313 117.313 118.037 -0.724 RESID 27 (E): HA 4.017 4.017 4.045 -0.028 RESID 27 (E): C 179.166 179.166 179.169 -0.003 RESID 27 (E): CA 59.478 59.478 59.627 -0.149 RESID 27 (E): CB 29.866 29.866 29.650 0.216 RESID 27 (E): H 7.922 7.922 7.943 -0.021 RESID 28 (Q): N 118.602 118.602 119.427 -0.825 RESID 28 (Q): HA 4.188 4.188 3.900 0.288 RESID 28 (Q): C 179.132 179.132 178.781 0.351 RESID 28 (Q): CA 58.845 58.845 58.838 0.007 RESID 28 (Q): CB 29.382 29.382 28.440 0.942 RESID 28 (Q): H 8.179 8.179 7.821 0.358 RESID 29 (G): N 107.984 107.984 106.988 0.996 RESID 29 (G): C 174.518 174.518 175.726 -1.208 RESID 29 (G): CA 47.586 47.586 46.748 0.837 RESID 29 (G): H 8.804 8.804 8.534 0.270 RESID 30 (K): N 121.339 121.339 122.355 -1.016 RESID 30 (K): HA 3.961 3.961 3.888 0.073 RESID 30 (K): C 178.925 178.925 178.738 0.187 RESID 30 (K): CA 60.400 60.400 59.996 0.404 RESID 30 (K): CB 32.427 32.427 32.338 0.089 RESID 30 (K): H 8.406 8.406 7.428 0.978 RESID 31 (E): N 119.880 119.880 119.265 0.615 RESID 31 (E): HA 4.040 4.040 4.118 -0.078 RESID 31 (E): C 177.761 177.761 178.824 -1.063 RESID 31 (E): CA 59.531 59.531 58.438 1.093 RESID 31 (E): CB 29.531 29.531 29.172 0.359 RESID 31 (E): H 8.090 8.090 8.171 -0.081 RESID 32 (Y): N 119.786 119.786 120.577 -0.791 RESID 32 (Y): HA 4.271 4.271 4.207 0.064 RESID 32 (Y): C 178.054 178.054 177.614 0.440 RESID 32 (Y): CA 61.720 61.720 62.016 -0.296 RESID 32 (Y): CB 38.931 38.931 38.719 0.212 RESID 32 (Y): H 8.052 8.052 7.694 0.358 RESID 33 (I): N 116.856 116.856 118.164 -1.308 RESID 33 (I): HA 3.792 3.792 3.656 0.136 RESID 33 (I): C 177.519 177.519 178.045 -0.526 RESID 33 (I): CA 64.019 64.019 65.176 -1.157 RESID 33 (I): CB 38.111 38.111 37.692 0.419 RESID 33 (I): H 8.249 8.249 8.361 -0.112 RESID 34 (T): N 114.203 114.203 114.344 -0.141 RESID 34 (T): HA 3.934 3.934 3.826 0.108 RESID 34 (T): C 176.579 176.579 176.739 -0.160 RESID 34 (T): CA 66.459 66.459 66.605 -0.146 RESID 34 (T): CB 68.845 68.845 67.995 0.850 RESID 34 (T): H 8.254 8.254 8.135 0.119 RESID 35 (D): N 121.116 121.116 121.023 0.093 RESID 35 (D): HA 4.496 4.496 4.378 0.118 RESID 35 (D): C 177.933 177.933 178.500 -0.567 RESID 35 (D): CA 57.062 57.062 57.183 -0.121 RESID 35 (D): CB 41.828 41.828 40.567 1.261 RESID 35 (D): H 7.880 7.880 7.986 -0.106 RESID 36 (K): N 116.457 116.457 119.088 -2.631 RESID 36 (K): HA 4.157 4.157 4.026 0.131 RESID 36 (K): C 177.968 177.968 178.809 -0.841 RESID 36 (K): CA 56.871 56.871 59.052 -2.181 RESID 36 (K): CB 31.913 31.913 32.218 -0.304 RESID 36 (K): H 7.677 7.677 7.590 0.087 RESID 37 (A): N 121.588 121.588 121.749 -0.161 RESID 37 (A): HA 4.005 4.005 4.129 -0.124 RESID 37 (A): C 178.795 178.795 179.980 -1.185 RESID 37 (A): CA 55.331 55.331 54.931 0.400 RESID 37 (A): CB 18.474 18.474 18.192 0.283 RESID 37 (A): H 8.296 8.296 8.262 0.034 RESID 38 (D): N 116.490 116.490 118.966 -2.476 RESID 38 (D): HA 4.409 4.409 4.515 -0.106 RESID 38 (D): C 178.347 178.347 178.520 -0.173 RESID 38 (D): CA 56.729 56.729 56.970 -0.241 RESID 38 (D): CB 41.048 41.048 40.992 0.056 RESID 38 (D): H 8.046 8.046 8.122 -0.076 RESID 39 (K): N 118.627 118.627 120.720 -2.093 RESID 39 (K): HA 4.148 4.148 4.032 0.116 RESID 39 (K): C 178.588 178.588 178.699 -0.111 RESID 39 (K): CA 58.226 58.226 59.837 -1.611 RESID 39 (K): CB 32.657 32.657 32.510 0.147 RESID 39 (K): H 7.757 7.757 7.838 -0.081 RESID 40 (V): N 116.146 116.146 118.724 -2.578 RESID 40 (V): HA 3.909 3.909 3.740 0.169 RESID 40 (V): C 176.683 176.683 176.692 -0.009 RESID 40 (V): CA 64.408 64.408 65.580 -1.172 RESID 40 (V): CB 32.334 32.334 31.746 0.588 RESID 40 (V): H 7.792 7.792 7.976 -0.184 RESID 41 (A): N 122.561 122.561 120.691 1.870 RESID 41 (A): HA 4.123 4.123 4.256 -0.133 RESID 41 (A): C 179.106 179.106 180.129 -1.023 RESID 41 (A): CA 54.529 54.529 54.419 0.110 RESID 41 (A): CB 18.601 18.601 18.861 -0.260 RESID 41 (A): H 8.094 8.094 7.454 0.640 RESID 42 (G): N 105.072 105.072 107.012 -1.940 RESID 42 (G): C 174.941 174.941 175.904 -0.963 RESID 42 (G): CA 46.027 46.027 46.714 -0.687 RESID 42 (G): H 8.044 8.044 8.334 -0.290 RESID 43 (K): N 119.123 119.123 118.825 0.298 RESID 43 (K): HA 4.341 4.341 4.158 0.183 RESID 43 (K): C 176.631 176.631 176.796 -0.165 RESID 43 (K): CA 56.797 56.797 56.491 0.306 RESID 43 (K): CB 33.396 33.396 32.352 1.044 RESID 43 (K): H 7.834 7.834 8.031 -0.197 RESID 44 (V): N 116.413 116.413 120.365 -3.952 RESID 44 (V): HA 4.146 4.146 4.084 0.062 RESID 44 (V): C 175.018 175.018 175.524 -0.506 RESID 44 (V): CA 62.331 62.331 62.347 -0.016 RESID 44 (V): CB 32.641 32.641 32.195 0.446 RESID 44 (V): H 7.650 7.650 7.376 0.274 RESID 45 (Q): N 122.078 122.078 121.749 0.329 RESID 45 (Q): HA 4.659 4.659 4.124 0.535 RESID 45 (Q): CA 53.664 53.664 55.444 -1.780 RESID 45 (Q): CB 29.329 29.329 28.023 1.306 RESID 45 (Q): H 8.154 8.154 8.453 -0.299 RESID 46 (P): HA 4.433 4.433 4.445 -0.012 RESID 46 (P): C 177.329 177.329 176.953 0.376 RESID 46 (P): CA 63.754 63.754 63.083 0.671 RESID 46 (P): CB 32.231 32.231 32.306 -0.076 RESID 47 (E): N 119.456 119.456 117.044 2.412 RESID 47 (E): HA 4.211 4.211 4.041 0.170 RESID 47 (E): C 176.484 176.484 175.407 1.077 RESID 47 (E): CA 57.468 57.468 57.680 -0.212 RESID 47 (E): CB 30.329 30.329 28.940 1.389 RESID 47 (E): H 8.491 8.491 8.644 -0.153 RESID 48 (D): N 119.108 119.108 118.882 0.226 RESID 48 (D): HA 4.585 4.585 4.748 -0.163 RESID 48 (D): C 175.863 175.863 175.168 0.695 RESID 48 (D): CA 54.579 54.579 53.680 0.899 RESID 48 (D): CB 41.131 41.131 40.666 0.465 RESID 48 (D): H 8.137 8.137 8.479 -0.342 RESID 49 (N): N 117.714 117.714 118.448 -0.734 RESID 49 (N): HA 4.665 4.665 4.430 0.235 RESID 49 (N): C 174.975 174.975 174.293 0.682 RESID 49 (N): CA 53.728 53.728 53.804 -0.076 RESID 49 (N): CB 39.131 39.131 38.841 0.290 RESID 49 (N): H 8.173 8.173 8.004 0.169 RESID 50 (K): N 120.215 120.215 121.869 -1.654 RESID 50 (K): HA 4.308 4.308 4.405 -0.097 RESID 50 (K): C 176.950 176.950 175.140 1.810 RESID 50 (K): CA 56.828 56.828 55.923 0.905 RESID 50 (K): CB 33.031 33.031 32.543 0.488 RESID 50 (K): H 8.098 8.098 8.466 -0.368 RESID 51 (G): N 109.286 109.286 108.912 0.374 RESID 51 (G): C 175.251 175.251 175.633 -0.382 RESID 51 (G): CA 45.913 45.913 45.012 0.901 RESID 51 (G): H 8.295 8.295 7.840 0.455 RESID 52 (V): N 119.528 119.528 123.366 -3.838 RESID 52 (V): HA 3.864 3.864 3.795 0.069 RESID 52 (V): C 176.372 176.372 176.970 -0.598 RESID 52 (V): CA 64.346 64.346 64.580 -0.234 RESID 52 (V): CB 32.230 32.230 31.873 0.357 RESID 52 (V): H 7.940 7.940 8.539 -0.599 RESID 53 (F): N 118.265 118.265 118.656 -0.391 RESID 53 (F): HA 4.593 4.593 4.742 -0.149 RESID 53 (F): C 176.441 176.441 177.979 -1.538 RESID 53 (F): CA 58.676 58.676 60.110 -1.434 RESID 53 (F): CB 38.635 38.635 39.196 -0.561 RESID 53 (F): H 8.046 8.046 7.888 0.159 RESID 54 (Q): N 119.441 119.441 119.653 -0.212 RESID 54 (Q): HA 4.171 4.171 4.151 0.020 RESID 54 (Q): C 177.166 177.166 178.699 -1.533 RESID 54 (Q): CA 57.549 57.549 59.323 -1.774 RESID 54 (Q): CB 29.499 29.499 28.113 1.386 RESID 54 (Q): H 7.978 7.978 8.723 -0.745 RESID 55 (G): N 107.822 107.822 107.028 0.794 RESID 55 (G): C 175.294 175.294 175.921 -0.627 RESID 55 (G): CA 46.188 46.188 46.306 -0.118 RESID 55 (G): H 8.120 8.120 7.807 0.313 RESID 56 (V): N 119.174 119.174 121.439 -2.265 RESID 56 (V): HA 3.972 3.972 3.589 0.383 RESID 56 (V): C 176.527 176.527 176.747 -0.220 RESID 56 (V): CA 64.004 64.004 65.575 -1.571 RESID 56 (V): CB 32.192 32.192 31.636 0.556 RESID 56 (V): H 7.774 7.774 7.572 0.202 RESID 57 (H): N 119.221 119.221 118.392 0.829 RESID 57 (H): HA 4.542 4.542 4.413 0.129 RESID 57 (H): CA 56.973 56.973 59.020 -2.047 RESID 57 (H): CB 29.608 29.608 30.151 -0.543 RESID 57 (H): H 8.201 8.201 7.616 0.585 RESID 58 (D): HA 4.580 4.580 4.393 0.187 RESID 58 (D): C 177.097 177.097 177.691 -0.594 RESID 58 (D): CA 55.021 55.021 57.020 -1.999 RESID 58 (D): CB 41.236 41.236 40.569 0.667 RESID 59 (S): N 116.347 116.347 115.370 0.977 RESID 59 (S): HA 4.372 4.372 4.331 0.041 RESID 59 (S): C 175.087 175.087 176.164 -1.077 RESID 59 (S): CA 59.207 59.207 60.760 -1.553 RESID 59 (S): CB 63.780 63.780 63.422 0.358 RESID 59 (S): H 8.134 8.134 7.485 0.649 RESID 60 (A): N 125.097 125.097 123.746 1.351 RESID 60 (A): HA 4.253 4.253 4.063 0.190 RESID 60 (A): C 178.192 178.192 179.192 -1.000 RESID 60 (A): CA 53.561 53.561 54.120 -0.559 RESID 60 (A): CB 19.078 19.078 18.507 0.571 RESID 60 (A): H 8.203 8.203 7.567 0.636 RESID 61 (E): N 118.432 118.432 117.962 0.470 RESID 61 (E): HA 4.200 4.200 3.894 0.306 RESID 61 (E): C 177.036 177.036 177.239 -0.203 RESID 61 (E): CA 57.224 57.224 57.738 -0.514 RESID 61 (E): CB 30.228 30.228 29.717 0.511 RESID 61 (E): H 8.095 8.095 7.884 0.211 RESID 62 (K): N 120.770 120.770 116.064 4.706 RESID 62 (K): HA 4.297 4.297 3.978 0.319 RESID 62 (K): C 177.450 177.450 176.433 1.017 RESID 62 (K): CA 56.826 56.826 57.537 -0.711 RESID 62 (K): CB 32.943 32.943 32.475 0.468 RESID 62 (K): H 7.969 7.969 7.880 0.089 RESID 63 (G): N 108.912 108.912 107.106 1.806 RESID 63 (G): C 174.432 174.432 173.497 0.935 RESID 63 (G): CA 45.751 45.751 45.083 0.668 RESID 63 (G): H 8.287 8.287 8.418 -0.131 RESID 64 (K): N 120.529 120.529 120.088 0.441 RESID 64 (K): HA 4.298 4.298 4.526 -0.228 RESID 64 (K): C 176.622 176.622 173.950 2.672 RESID 64 (K): CA 56.731 56.731 55.788 0.943 RESID 64 (K): CB 33.117 33.117 34.183 -1.066 RESID 64 (K): H 8.019 8.019 8.499 -0.480 RESID 65 (D): N 120.673 120.673 119.386 1.287 RESID 65 (D): HA 4.580 4.580 4.949 -0.369 RESID 65 (D): C 176.226 176.226 175.158 1.068 RESID 65 (D): CA 54.783 54.783 53.857 0.926 RESID 65 (D): CB 41.172 41.172 42.102 -0.930 RESID 65 (D): H 8.296 8.296 8.403 -0.107 RESID 66 (N): N 118.902 118.902 118.157 0.745 RESID 66 (N): HA 4.690 4.690 4.868 -0.178 RESID 66 (N): C 175.217 175.217 174.934 0.283 RESID 66 (N): CA 53.475 53.475 53.126 0.349 RESID 66 (N): CB 39.117 39.117 39.875 -0.758 RESID 66 (N): H 8.212 8.212 8.576 -0.364 RESID 67 (A): N 124.149 124.149 122.252 1.897 RESID 67 (A): HA 4.300 4.300 4.630 -0.330 RESID 67 (A): C 177.890 177.890 176.938 0.952 RESID 67 (A): CA 53.053 53.053 52.806 0.247 RESID 67 (A): CB 19.427 19.427 18.567 0.860 RESID 67 (A): H 8.212 8.212 8.515 -0.303 RESID 68 (E): N 119.216 119.216 118.450 0.766 RESID 68 (E): HA 4.271 4.271 4.411 -0.140 RESID 68 (E): C 177.243 177.243 175.522 1.721 RESID 68 (E): CA 56.797 56.797 56.509 0.288 RESID 68 (E): CB 30.159 30.159 30.684 -0.525 RESID 68 (E): H 8.286 8.286 8.327 -0.041 RESID 69 (G): N 109.637 109.637 108.326 1.311 RESID 69 (G): C 174.371 174.371 173.283 1.088 RESID 69 (G): CA 45.634 45.634 45.355 0.279 RESID 69 (G): H 8.293 8.293 7.881 0.412 RESID 70 (Q): N 119.629 119.629 124.185 -4.556 RESID 70 (Q): HA 4.393 4.393 4.078 0.315 RESID 70 (Q): C 176.502 176.502 175.446 1.056 RESID 70 (Q): CA 56.046 56.046 56.801 -0.755 RESID 70 (Q): CB 29.627 29.627 28.558 1.069 RESID 70 (Q): H 8.201 8.201 8.512 -0.311 RESID 71 (G): N 109.977 109.977 113.620 -3.643 RESID 71 (G): C 173.992 173.992 174.072 -0.080 RESID 71 (G): CA 45.634 45.634 45.249 0.384 RESID 71 (G): H 8.424 8.424 8.686 -0.262 RESID 72 (E): N 120.532 120.532 120.612 -0.080 RESID 72 (E): HA 4.411 4.411 4.763 -0.352 RESID 72 (E): C 176.639 176.639 175.148 1.491 RESID 72 (E): CA 56.618 56.618 55.854 0.764 RESID 72 (E): CB 30.731 30.731 32.708 -1.977 RESID 72 (E): H 8.244 8.244 8.546 -0.302 RESID 73 (S): N 117.827 117.827 115.775 2.052 RESID 73 (S): HA 4.589 4.589 4.834 -0.245 RESID 73 (S): C 175.475 175.475 174.819 0.656 RESID 73 (S): CA 58.064 58.064 57.900 0.164 RESID 73 (S): CB 64.761 64.761 64.555 0.206 RESID 73 (S): H 8.689 8.689 8.486 0.203 RESID 74 (L): N 124.414 124.414 127.610 -3.196 RESID 74 (L): HA 4.201 4.201 4.081 0.120 RESID 74 (L): C 178.735 178.735 177.552 1.183 RESID 74 (L): CA 57.895 57.895 57.264 0.631 RESID 74 (L): CB 41.934 41.934 41.962 -0.029 RESID 74 (L): H 8.514 8.514 8.557 -0.043 RESID 75 (A): N 120.291 120.291 120.029 0.262 RESID 75 (A): HA 3.990 3.990 3.984 0.006 RESID 75 (A): C 179.046 179.046 180.029 -0.983 RESID 75 (A): CA 55.267 55.267 54.928 0.338 RESID 75 (A): CB 18.594 18.594 17.735 0.859 RESID 75 (A): H 8.160 8.160 8.254 -0.094 RESID 76 (D): N 117.288 117.288 117.189 0.099 RESID 76 (D): HA 4.406 4.406 4.527 -0.121 RESID 76 (D): C 178.476 178.476 178.621 -0.145 RESID 76 (D): CA 57.133 57.133 56.763 0.370 RESID 76 (D): CB 40.652 40.652 41.139 -0.487 RESID 76 (D): H 7.773 7.773 8.160 -0.387 RESID 77 (Q): N 119.454 119.454 118.905 0.549 RESID 77 (Q): HA 4.162 4.162 4.145 0.017 RESID 77 (Q): C 178.037 178.037 178.125 -0.088 RESID 77 (Q): CA 58.381 58.381 58.246 0.135 RESID 77 (Q): CB 29.480 29.480 28.896 0.584 RESID 77 (Q): H 7.994 7.994 7.796 0.198 RESID 78 (A): N 121.577 121.577 123.172 -1.595 RESID 78 (A): HA 4.149 4.149 4.165 -0.016 RESID 78 (A): C 178.977 178.977 179.622 -0.645 RESID 78 (A): CA 55.131 55.131 55.257 -0.126 RESID 78 (A): CB 18.655 18.655 18.270 0.385 RESID 78 (A): H 8.498 8.498 8.284 0.214 RESID 79 (R): N 117.138 117.138 118.397 -1.259 RESID 79 (R): HA 4.012 4.012 4.073 -0.061 RESID 79 (R): C 175.449 175.449 178.676 -3.227 RESID 79 (R): CA 59.503 59.503 58.810 0.693 RESID 79 (R): CB 30.146 30.146 29.658 0.488 RESID 79 (R): H 8.101 8.101 7.716 0.385 RESID 80 (D): N 120.784 120.784 119.559 1.225 RESID 80 (D): HA 4.513 4.513 4.494 0.019 RESID 80 (D): C 178.882 178.882 178.625 0.257 RESID 80 (D): CA 56.876 56.876 57.216 -0.340 RESID 80 (D): CB 40.328 40.328 40.797 -0.469 RESID 80 (D): H 8.000 8.000 7.755 0.245 RESID 81 (Y): N 120.298 120.298 120.481 -0.183 RESID 81 (Y): HA 4.431 4.431 4.373 0.058 RESID 81 (Y): C 177.855 177.855 177.915 -0.060 RESID 81 (Y): CA 60.834 60.834 60.499 0.335 RESID 81 (Y): CB 38.478 38.478 38.687 -0.208 RESID 81 (Y): H 8.127 8.127 7.347 0.780 RESID 82 (M): N 118.452 118.452 118.310 0.142 RESID 82 (M): HA 4.239 4.239 4.282 -0.043 RESID 82 (M): C 178.175 178.175 178.857 -0.682 RESID 82 (M): CA 58.757 58.757 58.479 0.278 RESID 82 (M): CB 32.631 32.631 32.456 0.175 RESID 82 (M): H 8.382 8.382 8.552 -0.170 RESID 83 (G): N 106.740 106.740 106.107 0.633 RESID 83 (G): C 176.717 176.717 175.190 1.527 RESID 83 (G): CA 47.331 47.331 47.265 0.066 RESID 83 (G): H 8.308 8.308 8.194 0.114 RESID 84 (A): N 125.357 125.357 124.151 1.206 RESID 84 (A): HA 4.287 4.287 4.044 0.243 RESID 84 (A): C 180.149 180.149 179.375 0.774 RESID 84 (A): CA 54.648 54.648 55.136 -0.488 RESID 84 (A): CB 18.541 18.541 18.199 0.342 RESID 84 (A): H 7.905 7.905 7.662 0.243 RESID 85 (A): N 121.332 121.332 120.212 1.120 RESID 85 (A): HA 4.025 4.025 4.059 -0.034 RESID 85 (A): C 178.847 178.847 179.756 -0.909 RESID 85 (A): CA 55.283 55.283 55.345 -0.062 RESID 85 (A): CB 18.487 18.487 18.116 0.371 RESID 85 (A): H 8.341 8.341 8.002 0.339 RESID 86 (K): N 116.980 116.980 118.781 -1.801 RESID 86 (K): HA 3.872 3.872 4.030 -0.158 RESID 86 (K): C 178.485 178.485 179.146 -0.661 RESID 86 (K): CA 60.193 60.193 59.046 1.147 RESID 86 (K): CB 32.331 32.331 31.656 0.675 RESID 86 (K): H 8.360 8.360 7.405 0.955 RESID 87 (S): N 113.632 113.632 115.260 -1.628 RESID 87 (S): HA 4.299 4.299 4.106 0.193 RESID 87 (S): C 176.467 176.467 176.703 -0.236 RESID 87 (S): CA 61.614 61.614 62.053 -0.439 RESID 87 (S): CB 63.064 63.064 63.026 0.037 RESID 87 (S): H 7.863 7.863 7.915 -0.052 RESID 88 (K): N 120.925 120.925 121.259 -0.334 RESID 88 (K): HA 4.345 4.345 4.038 0.307 RESID 88 (K): C 178.502 178.502 178.933 -0.431 RESID 88 (K): CA 57.696 57.696 58.659 -0.963 RESID 88 (K): CB 32.011 32.011 32.259 -0.248 RESID 88 (K): H 7.843 7.843 7.933 -0.090 RESID 89 (L): N 119.955 119.955 121.749 -1.794 RESID 89 (L): HA 4.105 4.105 3.939 0.166 RESID 89 (L): C 178.209 178.209 178.576 -0.367 RESID 89 (L): CA 58.197 58.197 57.980 0.217 RESID 89 (L): CB 41.631 41.631 41.562 0.069 RESID 89 (L): H 8.174 8.174 8.502 -0.328 RESID 90 (N): N 117.013 117.013 116.440 0.573 RESID 90 (N): HA 4.393 4.393 4.395 -0.002 RESID 90 (N): C 174.164 174.164 177.926 -3.762 RESID 90 (N): CA 57.166 57.166 56.478 0.688 RESID 90 (N): CB 38.952 38.952 37.961 0.991 RESID 90 (N): H 8.223 8.223 8.264 -0.042 RESID 91 (D): N 119.959 119.959 119.232 0.727 RESID 91 (D): HA 4.457 4.457 4.427 0.030 RESID 91 (D): C 178.804 178.804 177.477 1.327 RESID 91 (D): CA 57.438 57.438 57.179 0.259 RESID 91 (D): CB 40.179 40.179 40.848 -0.669 RESID 91 (D): H 8.043 8.043 7.494 0.549 RESID 92 (A): N 123.900 123.900 122.540 1.360 RESID 92 (A): HA 4.203 4.203 4.290 -0.087 RESID 92 (A): C 178.951 178.951 179.588 -0.637 RESID 92 (A): CA 55.537 55.537 54.995 0.542 RESID 92 (A): CB 18.504 18.504 18.761 -0.257 RESID 92 (A): H 8.256 8.256 7.636 0.620 RESID 93 (V): N 118.228 118.228 119.590 -1.362 RESID 93 (V): HA 3.594 3.594 3.557 0.037 RESID 93 (V): C 178.761 178.761 178.122 0.639 RESID 93 (V): CA 67.157 67.157 66.769 0.387 RESID 93 (V): CB 31.795 31.795 30.436 1.359 RESID 93 (V): H 8.449 8.449 8.686 -0.237 RESID 94 (E): N 120.485 120.485 119.430 1.055 RESID 94 (E): HA 4.045 4.045 3.965 0.080 RESID 94 (E): C 179.347 179.347 179.373 -0.026 RESID 94 (E): CA 59.631 59.631 60.092 -0.461 RESID 94 (E): CB 29.531 29.531 29.541 -0.010 RESID 94 (E): H 8.175 8.175 7.865 0.310 RESID 95 (Y): N 120.806 120.806 119.829 0.977 RESID 95 (Y): HA 4.228 4.228 4.309 -0.081 RESID 95 (Y): C 178.407 178.407 177.627 0.780 RESID 95 (Y): CA 61.561 61.561 60.929 0.632 RESID 95 (Y): CB 38.631 38.631 38.657 -0.026 RESID 95 (Y): H 8.197 8.197 7.378 0.819 RESID 96 (V): N 118.584 118.584 119.599 -1.015 RESID 96 (V): HA 3.483 3.483 3.541 -0.058 RESID 96 (V): C 177.752 177.752 177.907 -0.155 RESID 96 (V): CA 66.680 66.680 67.178 -0.498 RESID 96 (V): CB 32.022 32.022 31.536 0.486 RESID 96 (V): H 8.525 8.525 8.592 -0.067 RESID 97 (S): N 114.566 114.566 114.917 -0.351 RESID 97 (S): HA 4.080 4.080 4.157 -0.077 RESID 97 (S): C 176.803 176.803 177.121 -0.318 RESID 97 (S): CA 61.800 61.800 61.876 -0.076 RESID 97 (S): CB 63.258 63.258 62.866 0.392 RESID 97 (S): H 8.642 8.642 8.856 -0.214 RESID 98 (G): N 107.586 107.586 107.299 0.287 RESID 98 (G): C 175.553 175.553 175.110 0.443 RESID 98 (G): CA 46.556 46.556 45.920 0.636 RESID 98 (G): H 7.926 7.926 7.745 0.181 RESID 99 (R): N 119.948 119.948 119.998 -0.050 RESID 99 (R): HA 4.203 4.203 4.288 -0.085 RESID 99 (R): C 177.830 177.830 178.266 -0.436 RESID 99 (R): CA 57.129 57.129 56.810 0.319 RESID 99 (R): CB 30.212 30.212 30.887 -0.675 RESID 99 (R): H 7.611 7.611 7.532 0.079 RESID 100 (V): N 116.709 116.709 117.535 -0.826 RESID 100 (V): HA 3.940 3.940 3.765 0.175 RESID 100 (V): C 176.381 176.381 175.701 0.680 RESID 100 (V): CA 63.931 63.931 64.899 -0.968 RESID 100 (V): CB 32.331 32.331 32.368 -0.037 RESID 100 (V): H 7.906 7.906 8.190 -0.284 RESID 101 (H): N 117.584 117.584 117.767 -0.183 RESID 101 (H): HA 4.775 4.775 4.251 0.524 RESID 101 (H): C 175.484 175.484 174.923 0.561 RESID 101 (H): CA 55.862 55.862 56.463 -0.601 RESID 101 (H): CB 29.517 29.517 28.243 1.274 RESID 101 (H): H 8.061 8.061 7.581 0.480 RESID 102 (G): N 109.164 109.164 112.732 -3.568 RESID 102 (G): C 174.121 174.121 173.223 0.898 RESID 102 (G): CA 45.719 45.719 45.776 -0.057 RESID 102 (G): H 7.990 7.990 8.924 -0.934 RESID 103 (E): N 120.493 120.493 118.090 2.403 RESID 103 (E): HA 4.315 4.315 4.385 -0.070 RESID 103 (E): C 176.467 176.467 174.516 1.951 RESID 103 (E): CA 56.451 56.451 55.548 0.903 RESID 103 (E): CB 30.731 30.731 31.017 -0.286 RESID 103 (E): H 8.320 8.320 7.966 0.354 RESID 104 (E): N 122.018 122.018 121.274 0.744 RESID 104 (E): HA 4.263 4.263 4.475 -0.212 RESID 104 (E): C 175.820 175.820 174.510 1.310 RESID 104 (E): CA 56.480 56.480 56.938 -0.458 RESID 104 (E): CB 30.654 30.654 31.009 -0.355 RESID 104 (E): H 8.358 8.358 8.752 -0.394 RESID 105 (D): N 122.625 122.625 122.749 -0.124 RESID 105 (D): HA 4.898 4.898 5.018 -0.120 RESID 105 (D): CA 51.728 51.728 53.562 -1.833 RESID 105 (D): CB 41.614 41.614 41.462 0.152 RESID 105 (D): H 8.350 8.350 8.564 -0.214 RESID 106 (P): HA 4.466 4.466 4.769 -0.303 RESID 106 (P): C 177.605 177.605 176.335 1.270 RESID 106 (P): CA 63.921 63.921 63.148 0.773 RESID 106 (P): CB 32.296 32.296 33.102 -0.806 RESID 107 (T): N 111.954 111.954 111.525 0.429 RESID 107 (T): HA 4.281 4.281 4.935 -0.654 RESID 107 (T): C 174.889 174.889 173.501 1.388 RESID 107 (T): CA 62.896 62.896 61.217 1.679 RESID 107 (T): CB 69.593 69.593 71.837 -2.244 RESID 107 (T): H 8.355 8.355 8.288 0.067 RESID 108 (K): N 123.177 123.177 121.508 1.669 RESID 108 (K): HA 4.355 4.355 4.492 -0.137 RESID 108 (K): C 175.406 175.406 174.945 0.461 RESID 108 (K): CA 56.252 56.252 55.553 0.699 RESID 108 (K): CB 32.964 32.964 34.611 -1.647 RESID 108 (K): H 7.739 7.739 8.886 -1.147 N HA C CA CB H RESID 3 (D): ----- -0.052 2.281 0.913 0.207 ----- RESID 4 (A): 1.262 -0.033 1.410 0.545 -1.028 0.004 RESID 5 (G): -1.066 ----- 1.459 0.871 ----- -0.014 RESID 6 (R): -0.867 0.082 0.585 -0.531 0.088 -0.329 RESID 7 (K): -2.086 -0.135 -0.864 1.063 -0.982 0.059 RESID 8 (G): -0.792 ----- -0.957 -0.938 ----- -0.597 RESID 9 (F): -1.909 0.120 -0.246 1.202 0.637 -0.184 RESID 10 (G): 0.449 ----- -0.285 -0.718 ----- 0.244 RESID 11 (E): -1.062 0.119 -3.943 -0.806 0.475 0.003 RESID 12 (K): 0.701 0.205 -0.306 -0.660 0.309 0.619 RESID 13 (A): -0.721 0.122 -1.593 -0.281 0.501 -0.120 RESID 14 (S): -1.356 -0.010 -0.752 -1.033 0.146 -0.127 RESID 15 (E): -0.559 0.064 -0.146 -0.184 0.272 0.296 RESID 16 (A): -0.206 0.123 -1.137 -0.675 0.358 -0.331 RESID 17 (L): 3.294 -0.144 -0.464 -0.199 0.074 0.297 RESID 18 (K): -0.890 0.421 ----- -1.482 1.029 0.156 RESID 19 (P): ----- 0.159 0.942 0.521 -0.154 ----- RESID 20 (D): 1.989 -0.165 1.339 0.933 -1.381 0.331 RESID 21 (S): 2.118 -0.003 -0.137 0.014 0.400 -0.256 RESID 22 (Q): -1.087 0.031 1.063 -0.325 -0.215 0.341 RESID 23 (K): -1.830 -0.181 1.164 0.457 1.446 -0.777 RESID 24 (S): 0.255 -0.194 1.203 1.084 -0.727 0.498 RESID 25 (Y): -1.335 0.219 0.722 -1.971 -0.584 -0.807 RESID 26 (A): -0.520 0.089 -1.045 0.426 0.265 -0.075 RESID 27 (E): -0.724 -0.028 -0.003 -0.149 0.216 -0.021 RESID 28 (Q): -0.825 0.288 0.351 0.007 0.942 0.358 RESID 29 (G): 0.996 ----- -1.208 0.837 ----- 0.270 RESID 30 (K): -1.016 0.073 0.187 0.404 0.089 0.978 RESID 31 (E): 0.615 -0.078 -1.063 1.093 0.359 -0.081 RESID 32 (Y): -0.791 0.064 0.440 -0.296 0.212 0.358 RESID 33 (I): -1.308 0.136 -0.526 -1.157 0.419 -0.112 RESID 34 (T): -0.141 0.108 -0.160 -0.146 0.850 0.119 RESID 35 (D): 0.093 0.118 -0.567 -0.121 1.261 -0.106 RESID 36 (K): -2.631 0.131 -0.841 -2.181 -0.304 0.087 RESID 37 (A): -0.161 -0.124 -1.185 0.400 0.283 0.034 RESID 38 (D): -2.476 -0.106 -0.173 -0.241 0.056 -0.076 RESID 39 (K): -2.093 0.116 -0.111 -1.611 0.147 -0.081 RESID 40 (V): -2.578 0.169 -0.009 -1.172 0.588 -0.184 RESID 41 (A): 1.870 -0.133 -1.023 0.110 -0.260 0.640 RESID 42 (G): -1.940 ----- -0.963 -0.687 ----- -0.290 RESID 43 (K): 0.298 0.183 -0.165 0.306 1.044 -0.197 RESID 44 (V): -3.952 0.062 -0.506 -0.016 0.446 0.274 RESID 45 (Q): 0.329 0.535 ----- -1.780 1.306 -0.299 RESID 46 (P): ----- -0.012 0.376 0.671 -0.076 ----- RESID 47 (E): 2.412 0.170 1.077 -0.212 1.389 -0.153 RESID 48 (D): 0.226 -0.163 0.695 0.899 0.465 -0.342 RESID 49 (N): -0.734 0.235 0.682 -0.076 0.290 0.169 RESID 50 (K): -1.654 -0.097 1.810 0.905 0.488 -0.368 RESID 51 (G): 0.374 ----- -0.382 0.901 ----- 0.455 RESID 52 (V): -3.838 0.069 -0.598 -0.234 0.357 -0.599 RESID 53 (F): -0.391 -0.149 -1.538 -1.434 -0.561 0.159 RESID 54 (Q): -0.212 0.020 -1.533 -1.774 1.386 -0.745 RESID 55 (G): 0.794 ----- -0.627 -0.118 ----- 0.313 RESID 56 (V): -2.265 0.383 -0.220 -1.571 0.556 0.202 RESID 57 (H): 0.829 0.129 ----- -2.047 -0.543 0.585 RESID 58 (D): ----- 0.187 -0.594 -1.999 0.667 ----- RESID 59 (S): 0.977 0.041 -1.077 -1.553 0.358 0.649 RESID 60 (A): 1.351 0.190 -1.000 -0.559 0.571 0.636 RESID 61 (E): 0.470 0.306 -0.203 -0.514 0.511 0.211 RESID 62 (K): 4.706 0.319 1.017 -0.711 0.468 0.089 RESID 63 (G): 1.806 ----- 0.935 0.668 ----- -0.131 RESID 64 (K): 0.441 -0.228 2.672 0.943 -1.066 -0.480 RESID 65 (D): 1.287 -0.369 1.068 0.926 -0.930 -0.107 RESID 66 (N): 0.745 -0.178 0.283 0.349 -0.758 -0.364 RESID 67 (A): 1.897 -0.330 0.952 0.247 0.860 -0.303 RESID 68 (E): 0.766 -0.140 1.721 0.288 -0.525 -0.041 RESID 69 (G): 1.311 ----- 1.088 0.279 ----- 0.412 RESID 70 (Q): -4.556 0.315 1.056 -0.755 1.069 -0.311 RESID 71 (G): -3.643 ----- -0.080 0.384 ----- -0.262 RESID 72 (E): -0.080 -0.352 1.491 0.764 -1.977 -0.302 RESID 73 (S): 2.052 -0.245 0.656 0.164 0.206 0.203 RESID 74 (L): -3.196 0.120 1.183 0.631 -0.029 -0.043 RESID 75 (A): 0.262 0.006 -0.983 0.338 0.859 -0.094 RESID 76 (D): 0.099 -0.121 -0.145 0.370 -0.487 -0.387 RESID 77 (Q): 0.549 0.017 -0.088 0.135 0.584 0.198 RESID 78 (A): -1.595 -0.016 -0.645 -0.126 0.385 0.214 RESID 79 (R): -1.259 -0.061 -3.227 0.693 0.488 0.385 RESID 80 (D): 1.225 0.019 0.257 -0.340 -0.469 0.245 RESID 81 (Y): -0.183 0.058 -0.060 0.335 -0.208 0.780 RESID 82 (M): 0.142 -0.043 -0.682 0.278 0.175 -0.170 RESID 83 (G): 0.633 ----- 1.527 0.066 ----- 0.114 RESID 84 (A): 1.206 0.243 0.774 -0.488 0.342 0.243 RESID 85 (A): 1.120 -0.034 -0.909 -0.062 0.371 0.339 RESID 86 (K): -1.801 -0.158 -0.661 1.147 0.675 0.955 RESID 87 (S): -1.628 0.193 -0.236 -0.439 0.037 -0.052 RESID 88 (K): -0.334 0.307 -0.431 -0.963 -0.248 -0.090 RESID 89 (L): -1.794 0.166 -0.367 0.217 0.069 -0.328 RESID 90 (N): 0.573 -0.002 -3.762 0.688 0.991 -0.042 RESID 91 (D): 0.727 0.030 1.327 0.259 -0.669 0.549 RESID 92 (A): 1.360 -0.087 -0.637 0.542 -0.257 0.620 RESID 93 (V): -1.362 0.037 0.639 0.387 1.359 -0.237 RESID 94 (E): 1.055 0.080 -0.026 -0.461 -0.010 0.310 RESID 95 (Y): 0.977 -0.081 0.780 0.632 -0.026 0.819 RESID 96 (V): -1.015 -0.058 -0.155 -0.498 0.486 -0.067 RESID 97 (S): -0.351 -0.077 -0.318 -0.076 0.392 -0.214 RESID 98 (G): 0.287 ----- 0.443 0.636 ----- 0.181 RESID 99 (R): -0.050 -0.085 -0.436 0.319 -0.675 0.079 RESID 100 (V): -0.826 0.175 0.680 -0.968 -0.037 -0.284 RESID 101 (H): -0.183 0.524 0.561 -0.601 1.274 0.480 RESID 102 (G): -3.568 ----- 0.898 -0.057 ----- -0.934 RESID 103 (E): 2.403 -0.070 1.951 0.903 -0.286 0.354 RESID 104 (E): 0.744 -0.212 1.310 -0.458 -0.355 -0.394 RESID 105 (D): -0.124 -0.120 ----- -1.833 0.152 -0.214 RESID 106 (P): ----- -0.303 1.270 0.773 -0.806 ----- RESID 107 (T): 0.429 -0.654 1.388 1.679 -2.244 0.067 RESID 108 (K): 1.669 -0.137 0.461 0.699 -1.647 -1.147 DATA CS_STAT_INFO N RMS: 1.609 ppm Count: 101 Average Difference: 0.212 +/- 1.603 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 120 Average Difference: -0.044 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 1.119 ppm Count: 102 Average Difference: -0.041 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 0.846 ppm Count: 107 Average Difference: 0.081 +/- 0.846 ppm DATA CS_STAT_INFO CB RMS: 0.725 ppm Count: 94 Average Difference: -0.129 +/- 0.717 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 101 Average Difference: -0.027 +/- 0.395 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 5.152 -0.606 RESID 2 (S): CA 58.499 58.499 57.573 0.926 RESID 2 (S): CB 64.011 64.011 65.209 -1.198 RESID 3 (D): HA 4.602 4.602 5.156 -0.554 RESID 3 (D): C 176.010 176.010 174.169 1.841 RESID 3 (D): CA 54.736 54.736 54.226 0.510 RESID 3 (D): CB 41.269 41.269 42.633 -1.365 RESID 4 (A): N 123.253 123.253 124.244 -0.991 RESID 4 (A): HA 4.326 4.326 5.145 -0.819 RESID 4 (A): C 178.097 178.097 176.275 1.822 RESID 4 (A): CA 52.847 52.847 52.046 0.801 RESID 4 (A): CB 19.323 19.323 20.733 -1.410 RESID 4 (A): H 8.095 8.095 8.827 -0.732 RESID 5 (G): N 107.651 107.651 108.496 -0.845 RESID 5 (G): C 174.828 174.828 173.185 1.643 RESID 5 (G): CA 45.448 45.448 44.399 1.049 RESID 5 (G): H 8.167 8.167 8.973 -0.806 RESID 6 (R): N 120.230 120.230 120.310 -0.080 RESID 6 (R): HA 4.349 4.349 4.698 -0.349 RESID 6 (R): C 176.562 176.562 175.636 0.926 RESID 6 (R): CA 56.399 56.399 55.481 0.918 RESID 6 (R): CB 30.831 30.831 31.158 -0.327 RESID 6 (R): H 8.060 8.060 8.348 -0.288 RESID 7 (K): N 121.076 121.076 118.378 2.698 RESID 7 (K): HA 4.257 4.257 4.052 0.205 RESID 7 (K): C 177.010 177.010 177.673 -0.663 RESID 7 (K): CA 56.920 56.920 56.460 0.460 RESID 7 (K): CB 32.831 32.831 32.549 0.282 RESID 7 (K): H 8.181 8.181 8.360 -0.179 RESID 8 (G): N 108.196 108.196 108.492 -0.296 RESID 8 (G): C 174.828 174.828 175.876 -1.048 RESID 8 (G): CA 45.829 45.829 46.573 -0.744 RESID 8 (G): H 8.141 8.141 8.664 -0.523 RESID 9 (F): N 120.374 120.374 123.213 -2.839 RESID 9 (F): HA 4.392 4.392 4.563 -0.171 RESID 9 (F): C 176.898 176.898 176.802 0.096 RESID 9 (F): CA 59.980 59.980 58.966 1.014 RESID 9 (F): CB 39.553 39.553 39.412 0.141 RESID 9 (F): H 8.072 8.072 8.346 -0.274 RESID 10 (G): N 107.944 107.944 107.819 0.125 RESID 10 (G): C 175.441 175.441 175.058 0.383 RESID 10 (G): CA 46.822 46.822 47.491 -0.669 RESID 10 (G): H 8.431 8.431 7.882 0.549 RESID 11 (E): N 121.098 121.098 121.663 -0.565 RESID 11 (E): HA 4.100 4.100 3.976 0.124 RESID 11 (E): C 175.234 175.234 179.229 -3.995 RESID 11 (E): CA 58.971 58.971 59.270 -0.299 RESID 11 (E): CB 29.898 29.898 29.037 0.861 RESID 11 (E): H 8.003 8.003 8.844 -0.841 RESID 12 (K): N 119.103 119.103 118.997 0.106 RESID 12 (K): HA 4.144 4.144 4.027 0.117 RESID 12 (K): C 178.520 178.520 178.787 -0.267 RESID 12 (K): CA 58.337 58.337 57.702 0.635 RESID 12 (K): CB 32.394 32.394 31.578 0.816 RESID 12 (K): H 7.930 7.930 7.513 0.417 RESID 13 (A): N 121.534 121.534 122.988 -1.454 RESID 13 (A): HA 4.011 4.011 3.911 0.100 RESID 13 (A): C 178.364 178.364 179.834 -1.470 RESID 13 (A): CA 54.728 54.728 55.231 -0.503 RESID 13 (A): CB 18.460 18.460 17.814 0.646 RESID 13 (A): H 8.216 8.216 8.316 -0.100 RESID 14 (S): N 111.263 111.263 112.678 -1.415 RESID 14 (S): HA 4.114 4.114 4.118 -0.004 RESID 14 (S): C 176.148 176.148 176.989 -0.841 RESID 14 (S): CA 61.159 61.159 61.583 -0.424 RESID 14 (S): CB 63.250 63.250 63.038 0.212 RESID 14 (S): H 8.000 8.000 8.153 -0.153 RESID 15 (E): N 119.902 119.902 120.619 -0.717 RESID 15 (E): HA 4.166 4.166 4.107 0.059 RESID 15 (E): C 177.493 177.493 177.648 -0.155 RESID 15 (E): CA 58.013 58.013 58.687 -0.674 RESID 15 (E): CB 29.941 29.941 29.600 0.341 RESID 15 (E): H 7.724 7.724 7.370 0.354 RESID 16 (A): N 120.687 120.687 122.033 -1.346 RESID 16 (A): HA 4.261 4.261 3.941 0.320 RESID 16 (A): C 177.933 177.933 179.041 -1.108 RESID 16 (A): CA 53.775 53.775 54.801 -1.026 RESID 16 (A): CB 19.544 19.544 19.005 0.539 RESID 16 (A): H 7.726 7.726 8.098 -0.372 RESID 17 (L): N 116.559 116.559 114.552 2.007 RESID 17 (L): HA 4.359 4.359 4.144 0.215 RESID 17 (L): C 176.277 176.277 177.791 -1.514 RESID 17 (L): CA 54.934 54.934 56.531 -1.597 RESID 17 (L): CB 42.564 42.564 41.515 1.049 RESID 17 (L): H 7.634 7.634 7.639 -0.005 RESID 18 (K): N 120.269 120.269 119.595 0.674 RESID 18 (K): HA 4.567 4.567 4.143 0.424 RESID 18 (K): CA 54.489 54.489 56.346 -1.857 RESID 18 (K): CB 32.520 32.520 32.040 0.480 RESID 18 (K): H 7.761 7.761 7.536 0.225 RESID 19 (P): HA 4.443 4.443 4.472 -0.029 RESID 19 (P): C 176.984 176.984 175.823 1.161 RESID 19 (P): CA 63.833 63.833 63.378 0.455 RESID 19 (P): CB 32.247 32.247 32.337 -0.090 RESID 20 (D): N 119.103 119.103 116.880 2.223 RESID 20 (D): HA 4.602 4.602 4.612 -0.010 RESID 20 (D): C 176.639 176.639 175.675 0.964 RESID 20 (D): CA 54.497 54.497 54.369 0.128 RESID 20 (D): CB 41.231 41.231 41.190 0.041 RESID 20 (D): H 8.383 8.383 8.283 0.100 RESID 21 (S): N 115.970 115.970 113.855 2.115 RESID 21 (S): HA 4.376 4.376 4.143 0.233 RESID 21 (S): C 174.889 174.889 173.872 1.017 RESID 21 (S): CA 59.093 59.093 59.365 -0.272 RESID 21 (S): CB 63.860 63.860 62.714 1.146 RESID 21 (S): H 8.054 8.054 8.273 -0.219 RESID 22 (Q): N 120.766 120.766 117.909 2.857 RESID 22 (Q): HA 4.278 4.278 4.348 -0.070 RESID 22 (Q): C 175.984 175.984 175.352 0.632 RESID 22 (Q): CA 56.739 56.739 56.422 0.317 RESID 22 (Q): CB 29.191 29.191 29.710 -0.519 RESID 22 (Q): H 8.452 8.452 8.196 0.256 RESID 23 (K): N 120.410 120.410 120.107 0.303 RESID 23 (K): HA 4.337 4.337 4.597 -0.260 RESID 23 (K): C 176.191 176.191 177.207 -1.016 RESID 23 (K): CA 56.208 56.208 54.996 1.212 RESID 23 (K): CB 33.736 33.736 33.731 0.005 RESID 23 (K): H 7.935 7.935 7.658 0.277 RESID 24 (S): N 117.302 117.302 115.083 2.219 RESID 24 (S): HA 4.492 4.492 4.481 0.011 RESID 24 (S): C 175.717 175.717 175.818 -0.101 RESID 24 (S): CA 58.145 58.145 58.132 0.013 RESID 24 (S): CB 63.815 63.815 63.272 0.543 RESID 24 (S): H 8.365 8.365 8.620 -0.255 RESID 25 (Y): N 121.904 121.904 121.679 0.225 RESID 25 (Y): HA 4.382 4.382 4.114 0.268 RESID 25 (Y): C 177.752 177.752 176.771 0.981 RESID 25 (Y): CA 60.945 60.945 60.127 0.818 RESID 25 (Y): CB 37.821 37.821 38.131 -0.310 RESID 25 (Y): H 8.205 8.205 8.302 -0.097 RESID 26 (A): N 121.123 121.123 120.917 0.206 RESID 26 (A): HA 4.057 4.057 3.903 0.154 RESID 26 (A): C 179.037 179.037 179.885 -0.848 RESID 26 (A): CA 55.537 55.537 55.399 0.138 RESID 26 (A): CB 18.474 18.474 18.060 0.414 RESID 26 (A): H 8.233 8.233 7.836 0.397 RESID 27 (E): N 117.313 117.313 118.216 -0.903 RESID 27 (E): HA 4.017 4.017 4.064 -0.047 RESID 27 (E): C 179.166 179.166 178.987 0.179 RESID 27 (E): CA 59.478 59.478 59.022 0.456 RESID 27 (E): CB 29.866 29.866 29.669 0.197 RESID 27 (E): H 7.922 7.922 7.912 0.010 RESID 28 (Q): N 118.602 118.602 119.519 -0.917 RESID 28 (Q): HA 4.188 4.188 3.890 0.298 RESID 28 (Q): C 179.132 179.132 178.845 0.287 RESID 28 (Q): CA 58.845 58.845 58.706 0.139 RESID 28 (Q): CB 29.382 29.382 28.402 0.980 RESID 28 (Q): H 8.179 8.179 7.640 0.539 RESID 29 (G): N 107.984 107.984 106.842 1.142 RESID 29 (G): C 174.518 174.518 175.661 -1.143 RESID 29 (G): CA 47.586 47.586 46.623 0.963 RESID 29 (G): H 8.804 8.804 8.427 0.377 RESID 30 (K): N 121.339 121.339 121.945 -0.606 RESID 30 (K): HA 3.961 3.961 3.856 0.105 RESID 30 (K): C 178.925 178.925 178.585 0.340 RESID 30 (K): CA 60.400 60.400 60.099 0.301 RESID 30 (K): CB 32.427 32.427 32.289 0.138 RESID 30 (K): H 8.406 8.406 7.443 0.963 RESID 31 (E): N 119.880 119.880 118.957 0.923 RESID 31 (E): HA 4.040 4.040 3.985 0.055 RESID 31 (E): C 177.761 177.761 178.439 -0.678 RESID 31 (E): CA 59.531 59.531 59.092 0.439 RESID 31 (E): CB 29.531 29.531 29.519 0.012 RESID 31 (E): H 8.090 8.090 8.156 -0.066 RESID 32 (Y): N 119.786 119.786 120.585 -0.799 RESID 32 (Y): HA 4.271 4.271 4.161 0.110 RESID 32 (Y): C 178.054 178.054 177.734 0.320 RESID 32 (Y): CA 61.720 61.720 61.696 0.024 RESID 32 (Y): CB 38.931 38.931 38.664 0.267 RESID 32 (Y): H 8.052 8.052 7.724 0.328 RESID 33 (I): N 116.856 116.856 117.921 -1.065 RESID 33 (I): HA 3.792 3.792 3.656 0.136 RESID 33 (I): C 177.519 177.519 178.022 -0.503 RESID 33 (I): CA 64.019 64.019 65.072 -1.053 RESID 33 (I): CB 38.111 38.111 37.572 0.539 RESID 33 (I): H 8.249 8.249 8.221 0.028 RESID 34 (T): N 114.203 114.203 116.091 -1.888 RESID 34 (T): HA 3.934 3.934 3.921 0.013 RESID 34 (T): C 176.579 176.579 176.559 0.020 RESID 34 (T): CA 66.459 66.459 67.230 -0.771 RESID 34 (T): CB 68.845 68.845 68.592 0.253 RESID 34 (T): H 8.254 8.254 8.010 0.244 RESID 35 (D): N 121.116 121.116 120.551 0.565 RESID 35 (D): HA 4.496 4.496 4.373 0.123 RESID 35 (D): C 177.933 177.933 178.029 -0.096 RESID 35 (D): CA 57.062 57.062 56.752 0.310 RESID 35 (D): CB 41.828 41.828 40.641 1.187 RESID 35 (D): H 7.880 7.880 7.846 0.034 RESID 36 (K): N 116.457 116.457 119.542 -3.085 RESID 36 (K): HA 4.157 4.157 4.062 0.095 RESID 36 (K): C 177.968 177.968 178.587 -0.619 RESID 36 (K): CA 56.871 56.871 58.844 -1.973 RESID 36 (K): CB 31.913 31.913 32.224 -0.311 RESID 36 (K): H 7.677 7.677 7.312 0.365 RESID 37 (A): N 121.588 121.588 121.205 0.383 RESID 37 (A): HA 4.005 4.005 4.046 -0.041 RESID 37 (A): C 178.795 178.795 179.971 -1.176 RESID 37 (A): CA 55.331 55.331 54.995 0.336 RESID 37 (A): CB 18.474 18.474 18.173 0.301 RESID 37 (A): H 8.296 8.296 8.065 0.231 RESID 38 (D): N 116.490 116.490 118.093 -1.603 RESID 38 (D): HA 4.409 4.409 4.484 -0.075 RESID 38 (D): C 178.347 178.347 178.393 -0.046 RESID 38 (D): CA 56.729 56.729 57.321 -0.592 RESID 38 (D): CB 41.048 41.048 41.121 -0.073 RESID 38 (D): H 8.046 8.046 7.629 0.417 RESID 39 (K): N 118.627 118.627 120.691 -2.064 RESID 39 (K): HA 4.148 4.148 4.083 0.065 RESID 39 (K): C 178.588 178.588 179.059 -0.471 RESID 39 (K): CA 58.226 58.226 59.558 -1.332 RESID 39 (K): CB 32.657 32.657 32.605 0.052 RESID 39 (K): H 7.757 7.757 7.452 0.305 RESID 40 (V): N 116.146 116.146 119.174 -3.028 RESID 40 (V): HA 3.909 3.909 3.775 0.134 RESID 40 (V): C 176.683 176.683 177.073 -0.390 RESID 40 (V): CA 64.408 64.408 65.120 -0.712 RESID 40 (V): CB 32.334 32.334 31.303 1.031 RESID 40 (V): H 7.792 7.792 8.431 -0.639 RESID 41 (A): N 122.561 122.561 120.851 1.710 RESID 41 (A): HA 4.123 4.123 4.254 -0.131 RESID 41 (A): C 179.106 179.106 180.289 -1.183 RESID 41 (A): CA 54.529 54.529 54.583 -0.054 RESID 41 (A): CB 18.601 18.601 18.706 -0.105 RESID 41 (A): H 8.094 8.094 7.440 0.654 RESID 42 (G): N 105.072 105.072 106.823 -1.751 RESID 42 (G): C 174.941 174.941 175.922 -0.981 RESID 42 (G): CA 46.027 46.027 46.485 -0.458 RESID 42 (G): H 8.044 8.044 8.274 -0.230 RESID 43 (K): N 119.123 119.123 118.233 0.890 RESID 43 (K): HA 4.341 4.341 4.148 0.193 RESID 43 (K): C 176.631 176.631 177.270 -0.639 RESID 43 (K): CA 56.797 56.797 56.632 0.166 RESID 43 (K): CB 33.396 33.396 32.283 1.113 RESID 43 (K): H 7.834 7.834 8.168 -0.334 RESID 44 (V): N 116.413 116.413 121.264 -4.851 RESID 44 (V): HA 4.146 4.146 3.878 0.268 RESID 44 (V): C 175.018 175.018 175.756 -0.738 RESID 44 (V): CA 62.331 62.331 63.286 -0.955 RESID 44 (V): CB 32.641 32.641 31.943 0.698 RESID 44 (V): H 7.650 7.650 7.155 0.495 RESID 45 (Q): N 122.078 122.078 125.930 -3.852 RESID 45 (Q): HA 4.659 4.659 4.844 -0.185 RESID 45 (Q): CA 53.664 53.664 53.397 0.267 RESID 45 (Q): CB 29.329 29.329 28.735 0.594 RESID 45 (Q): H 8.154 8.154 8.378 -0.224 RESID 46 (P): HA 4.433 4.433 4.451 -0.018 RESID 46 (P): C 177.329 177.329 177.169 0.160 RESID 46 (P): CA 63.754 63.754 62.318 1.436 RESID 46 (P): CB 32.231 32.231 32.422 -0.191 RESID 47 (E): N 119.456 119.456 117.548 1.908 RESID 47 (E): HA 4.211 4.211 4.054 0.157 RESID 47 (E): C 176.484 176.484 175.994 0.490 RESID 47 (E): CA 57.468 57.468 58.127 -0.659 RESID 47 (E): CB 30.329 30.329 29.893 0.436 RESID 47 (E): H 8.491 8.491 8.529 -0.038 RESID 48 (D): N 119.108 119.108 119.434 -0.326 RESID 48 (D): HA 4.585 4.585 4.752 -0.167 RESID 48 (D): C 175.863 175.863 175.073 0.790 RESID 48 (D): CA 54.579 54.579 53.485 1.094 RESID 48 (D): CB 41.131 41.131 41.805 -0.674 RESID 48 (D): H 8.137 8.137 7.866 0.271 RESID 49 (N): N 117.714 117.714 119.681 -1.967 RESID 49 (N): HA 4.665 4.665 4.419 0.246 RESID 49 (N): C 174.975 174.975 174.834 0.141 RESID 49 (N): CA 53.728 53.728 53.846 -0.118 RESID 49 (N): CB 39.131 39.131 39.210 -0.079 RESID 49 (N): H 8.173 8.173 8.754 -0.581 RESID 50 (K): N 120.215 120.215 122.403 -2.188 RESID 50 (K): HA 4.308 4.308 4.389 -0.081 RESID 50 (K): C 176.950 176.950 177.070 -0.120 RESID 50 (K): CA 56.828 56.828 56.024 0.804 RESID 50 (K): CB 33.031 33.031 32.514 0.516 RESID 50 (K): H 8.098 8.098 8.406 -0.308 RESID 51 (G): N 109.286 109.286 107.046 2.240 RESID 51 (G): C 175.251 175.251 175.465 -0.214 RESID 51 (G): CA 45.913 45.913 46.297 -0.384 RESID 51 (G): H 8.295 8.295 8.187 0.108 RESID 52 (V): N 119.528 119.528 117.586 1.942 RESID 52 (V): HA 3.864 3.864 3.825 0.039 RESID 52 (V): C 176.372 176.372 176.419 -0.047 RESID 52 (V): CA 64.346 64.346 64.777 -0.431 RESID 52 (V): CB 32.230 32.230 31.462 0.768 RESID 52 (V): H 7.940 7.940 7.893 0.047 RESID 53 (F): N 118.265 118.265 117.790 0.475 RESID 53 (F): HA 4.593 4.593 4.465 0.128 RESID 53 (F): C 176.441 176.441 177.680 -1.239 RESID 53 (F): CA 58.676 58.676 60.904 -2.228 RESID 53 (F): CB 38.635 38.635 39.718 -1.083 RESID 53 (F): H 8.046 8.046 8.053 -0.007 RESID 54 (Q): N 119.441 119.441 119.607 -0.166 RESID 54 (Q): HA 4.171 4.171 4.098 0.073 RESID 54 (Q): C 177.166 177.166 178.872 -1.706 RESID 54 (Q): CA 57.549 57.549 58.924 -1.375 RESID 54 (Q): CB 29.499 29.499 28.427 1.072 RESID 54 (Q): H 7.978 7.978 8.801 -0.823 RESID 55 (G): N 107.822 107.822 108.076 -0.254 RESID 55 (G): C 175.294 175.294 175.502 -0.208 RESID 55 (G): CA 46.188 46.188 46.909 -0.721 RESID 55 (G): H 8.120 8.120 8.342 -0.222 RESID 56 (V): N 119.174 119.174 121.416 -2.242 RESID 56 (V): HA 3.972 3.972 3.657 0.315 RESID 56 (V): C 176.527 176.527 176.997 -0.470 RESID 56 (V): CA 64.004 64.004 65.448 -1.444 RESID 56 (V): CB 32.192 32.192 32.108 0.083 RESID 56 (V): H 7.774 7.774 7.703 0.071 RESID 57 (H): N 119.221 119.221 118.539 0.682 RESID 57 (H): HA 4.542 4.542 4.517 0.025 RESID 57 (H): CA 56.973 56.973 59.128 -2.155 RESID 57 (H): CB 29.608 29.608 30.395 -0.787 RESID 57 (H): H 8.201 8.201 8.268 -0.067 RESID 58 (D): HA 4.580 4.580 4.277 0.303 RESID 58 (D): C 177.097 177.097 178.118 -1.021 RESID 58 (D): CA 55.021 55.021 56.852 -1.831 RESID 58 (D): CB 41.236 41.236 40.567 0.669 RESID 59 (S): N 116.347 116.347 114.605 1.742 RESID 59 (S): HA 4.372 4.372 4.217 0.155 RESID 59 (S): C 175.087 175.087 175.480 -0.393 RESID 59 (S): CA 59.207 59.207 60.542 -1.335 RESID 59 (S): CB 63.780 63.780 63.098 0.682 RESID 59 (S): H 8.134 8.134 7.849 0.285 RESID 60 (A): N 125.097 125.097 121.767 3.330 RESID 60 (A): HA 4.253 4.253 4.095 0.158 RESID 60 (A): C 178.192 178.192 178.359 -0.167 RESID 60 (A): CA 53.561 53.561 54.012 -0.451 RESID 60 (A): CB 19.078 19.078 18.543 0.535 RESID 60 (A): H 8.203 8.203 7.536 0.667 RESID 61 (E): N 118.432 118.432 118.722 -0.290 RESID 61 (E): HA 4.200 4.200 3.970 0.230 RESID 61 (E): C 177.036 177.036 176.797 0.239 RESID 61 (E): CA 57.224 57.224 58.047 -0.823 RESID 61 (E): CB 30.228 30.228 29.865 0.363 RESID 61 (E): H 8.095 8.095 7.570 0.525 RESID 62 (K): N 120.770 120.770 118.328 2.442 RESID 62 (K): HA 4.297 4.297 4.326 -0.029 RESID 62 (K): C 177.450 177.450 176.255 1.195 RESID 62 (K): CA 56.826 56.826 55.616 1.210 RESID 62 (K): CB 32.943 32.943 33.562 -0.619 RESID 62 (K): H 7.969 7.969 7.783 0.186 RESID 63 (G): N 108.912 108.912 109.378 -0.466 RESID 63 (G): C 174.432 174.432 174.318 0.114 RESID 63 (G): CA 45.751 45.751 45.214 0.537 RESID 63 (G): H 8.287 8.287 8.494 -0.207 RESID 64 (K): N 120.529 120.529 119.196 1.333 RESID 64 (K): HA 4.298 4.298 4.161 0.137 RESID 64 (K): C 176.622 176.622 174.628 1.994 RESID 64 (K): CA 56.731 56.731 56.915 -0.184 RESID 64 (K): CB 33.117 33.117 32.683 0.434 RESID 64 (K): H 8.019 8.019 7.782 0.237 RESID 65 (D): N 120.673 120.673 118.875 1.798 RESID 65 (D): HA 4.580 4.580 4.815 -0.235 RESID 65 (D): C 176.226 176.226 174.862 1.364 RESID 65 (D): CA 54.783 54.783 53.323 1.460 RESID 65 (D): CB 41.172 41.172 42.403 -1.231 RESID 65 (D): H 8.296 8.296 8.279 0.017 RESID 66 (N): N 118.902 118.902 119.179 -0.277 RESID 66 (N): HA 4.690 4.690 4.685 0.005 RESID 66 (N): C 175.217 175.217 174.778 0.439 RESID 66 (N): CA 53.475 53.475 53.073 0.402 RESID 66 (N): CB 39.117 39.117 38.293 0.824 RESID 66 (N): H 8.212 8.212 8.396 -0.184 RESID 67 (A): N 124.149 124.149 127.960 -3.811 RESID 67 (A): HA 4.300 4.300 4.458 -0.158 RESID 67 (A): C 177.890 177.890 176.986 0.904 RESID 67 (A): CA 53.053 53.053 52.231 0.822 RESID 67 (A): CB 19.427 19.427 19.751 -0.324 RESID 67 (A): H 8.212 8.212 8.073 0.139 RESID 68 (E): N 119.216 119.216 121.676 -2.460 RESID 68 (E): HA 4.271 4.271 4.504 -0.233 RESID 68 (E): C 177.243 177.243 175.546 1.697 RESID 68 (E): CA 56.797 56.797 56.520 0.277 RESID 68 (E): CB 30.159 30.159 30.000 0.159 RESID 68 (E): H 8.286 8.286 8.514 -0.228 RESID 69 (G): N 109.637 109.637 110.307 -0.670 RESID 69 (G): C 174.371 174.371 173.614 0.757 RESID 69 (G): CA 45.634 45.634 45.222 0.412 RESID 69 (G): H 8.293 8.293 8.081 0.212 RESID 70 (Q): N 119.629 119.629 117.468 2.161 RESID 70 (Q): HA 4.393 4.393 4.105 0.288 RESID 70 (Q): C 176.502 176.502 175.146 1.356 RESID 70 (Q): CA 56.046 56.046 56.352 -0.306 RESID 70 (Q): CB 29.627 29.627 28.995 0.632 RESID 70 (Q): H 8.201 8.201 8.232 -0.031 RESID 71 (G): N 109.977 109.977 108.072 1.905 RESID 71 (G): C 173.992 173.992 173.376 0.616 RESID 71 (G): CA 45.634 45.634 45.798 -0.164 RESID 71 (G): H 8.424 8.424 8.733 -0.309 RESID 72 (E): N 120.532 120.532 120.829 -0.297 RESID 72 (E): HA 4.411 4.411 4.553 -0.142 RESID 72 (E): C 176.639 176.639 174.779 1.860 RESID 72 (E): CA 56.618 56.618 55.922 0.696 RESID 72 (E): CB 30.731 30.731 31.306 -0.575 RESID 72 (E): H 8.244 8.244 8.353 -0.109 RESID 73 (S): N 117.827 117.827 123.149 -5.322 RESID 73 (S): HA 4.589 4.589 4.413 0.176 RESID 73 (S): C 175.475 175.475 175.485 -0.010 RESID 73 (S): CA 58.064 58.064 58.088 -0.024 RESID 73 (S): CB 64.761 64.761 63.330 1.431 RESID 73 (S): H 8.689 8.689 8.801 -0.112 RESID 74 (L): N 124.414 124.414 128.359 -3.945 RESID 74 (L): HA 4.201 4.201 3.989 0.212 RESID 74 (L): C 178.735 178.735 177.913 0.822 RESID 74 (L): CA 57.895 57.895 57.238 0.657 RESID 74 (L): CB 41.934 41.934 41.704 0.230 RESID 74 (L): H 8.514 8.514 8.506 0.008 RESID 75 (A): N 120.291 120.291 119.964 0.327 RESID 75 (A): HA 3.990 3.990 3.981 0.009 RESID 75 (A): C 179.046 179.046 180.068 -1.022 RESID 75 (A): CA 55.267 55.267 54.977 0.290 RESID 75 (A): CB 18.594 18.594 17.680 0.914 RESID 75 (A): H 8.160 8.160 8.287 -0.127 RESID 76 (D): N 117.288 117.288 117.278 0.010 RESID 76 (D): HA 4.406 4.406 4.539 -0.133 RESID 76 (D): C 178.476 178.476 178.708 -0.232 RESID 76 (D): CA 57.133 57.133 56.950 0.183 RESID 76 (D): CB 40.652 40.652 41.098 -0.446 RESID 76 (D): H 7.773 7.773 8.186 -0.413 RESID 77 (Q): N 119.454 119.454 119.010 0.444 RESID 77 (Q): HA 4.162 4.162 4.151 0.011 RESID 77 (Q): C 178.037 178.037 178.060 -0.023 RESID 77 (Q): CA 58.381 58.381 58.290 0.091 RESID 77 (Q): CB 29.480 29.480 28.930 0.550 RESID 77 (Q): H 7.994 7.994 7.771 0.223 RESID 78 (A): N 121.577 121.577 123.216 -1.639 RESID 78 (A): HA 4.149 4.149 4.167 -0.018 RESID 78 (A): C 178.977 178.977 179.528 -0.551 RESID 78 (A): CA 55.131 55.131 55.281 -0.150 RESID 78 (A): CB 18.655 18.655 18.254 0.401 RESID 78 (A): H 8.498 8.498 8.546 -0.048 RESID 79 (R): N 117.138 117.138 118.534 -1.396 RESID 79 (R): HA 4.012 4.012 4.037 -0.025 RESID 79 (R): C 175.449 175.449 178.807 -3.358 RESID 79 (R): CA 59.503 59.503 59.070 0.433 RESID 79 (R): CB 30.146 30.146 29.691 0.455 RESID 79 (R): H 8.101 8.101 7.777 0.324 RESID 80 (D): N 120.784 120.784 119.690 1.094 RESID 80 (D): HA 4.513 4.513 4.525 -0.012 RESID 80 (D): C 178.882 178.882 178.489 0.393 RESID 80 (D): CA 56.876 56.876 57.246 -0.370 RESID 80 (D): CB 40.328 40.328 41.032 -0.704 RESID 80 (D): H 8.000 8.000 7.649 0.351 RESID 81 (Y): N 120.298 120.298 121.956 -1.658 RESID 81 (Y): HA 4.431 4.431 4.297 0.134 RESID 81 (Y): C 177.855 177.855 177.783 0.072 RESID 81 (Y): CA 60.834 60.834 60.470 0.364 RESID 81 (Y): CB 38.478 38.478 38.574 -0.096 RESID 81 (Y): H 8.127 8.127 7.593 0.534 RESID 82 (M): N 118.452 118.452 118.002 0.450 RESID 82 (M): HA 4.239 4.239 3.905 0.334 RESID 82 (M): C 178.175 178.175 178.863 -0.688 RESID 82 (M): CA 58.757 58.757 58.556 0.201 RESID 82 (M): CB 32.631 32.631 31.906 0.725 RESID 82 (M): H 8.382 8.382 8.890 -0.508 RESID 83 (G): N 106.740 106.740 105.617 1.123 RESID 83 (G): C 176.717 176.717 175.284 1.433 RESID 83 (G): CA 47.331 47.331 47.064 0.267 RESID 83 (G): H 8.308 8.308 7.954 0.354 RESID 84 (A): N 125.357 125.357 124.645 0.712 RESID 84 (A): HA 4.287 4.287 4.121 0.166 RESID 84 (A): C 180.149 180.149 179.294 0.855 RESID 84 (A): CA 54.648 54.648 54.864 -0.216 RESID 84 (A): CB 18.541 18.541 18.343 0.198 RESID 84 (A): H 7.905 7.905 7.720 0.185 RESID 85 (A): N 121.332 121.332 120.484 0.848 RESID 85 (A): HA 4.025 4.025 3.907 0.118 RESID 85 (A): C 178.847 178.847 179.870 -1.023 RESID 85 (A): CA 55.283 55.283 55.074 0.209 RESID 85 (A): CB 18.487 18.487 17.890 0.597 RESID 85 (A): H 8.341 8.341 8.101 0.240 RESID 86 (K): N 116.980 116.980 118.648 -1.668 RESID 86 (K): HA 3.872 3.872 3.952 -0.080 RESID 86 (K): C 178.485 178.485 178.933 -0.448 RESID 86 (K): CA 60.193 60.193 58.917 1.276 RESID 86 (K): CB 32.331 32.331 31.656 0.675 RESID 86 (K): H 8.360 8.360 7.620 0.740 RESID 87 (S): N 113.632 113.632 114.926 -1.294 RESID 87 (S): HA 4.299 4.299 4.097 0.202 RESID 87 (S): C 176.467 176.467 176.648 -0.181 RESID 87 (S): CA 61.614 61.614 61.719 -0.105 RESID 87 (S): CB 63.064 63.064 62.981 0.083 RESID 87 (S): H 7.863 7.863 7.765 0.098 RESID 88 (K): N 120.925 120.925 121.295 -0.370 RESID 88 (K): HA 4.345 4.345 4.037 0.308 RESID 88 (K): C 178.502 178.502 178.965 -0.463 RESID 88 (K): CA 57.696 57.696 58.596 -0.900 RESID 88 (K): CB 32.011 32.011 32.174 -0.163 RESID 88 (K): H 7.843 7.843 7.952 -0.109 RESID 89 (L): N 119.955 119.955 121.015 -1.060 RESID 89 (L): HA 4.105 4.105 3.914 0.191 RESID 89 (L): C 178.209 178.209 178.511 -0.302 RESID 89 (L): CA 58.197 58.197 58.024 0.173 RESID 89 (L): CB 41.631 41.631 41.590 0.041 RESID 89 (L): H 8.174 8.174 8.432 -0.258 RESID 90 (N): N 117.013 117.013 116.481 0.532 RESID 90 (N): HA 4.393 4.393 4.386 0.007 RESID 90 (N): C 174.164 174.164 177.624 -3.460 RESID 90 (N): CA 57.166 57.166 56.673 0.493 RESID 90 (N): CB 38.952 38.952 38.154 0.798 RESID 90 (N): H 8.223 8.223 8.281 -0.058 RESID 91 (D): N 119.959 119.959 118.835 1.124 RESID 91 (D): HA 4.457 4.457 4.441 0.016 RESID 91 (D): C 178.804 178.804 177.515 1.289 RESID 91 (D): CA 57.438 57.438 57.022 0.416 RESID 91 (D): CB 40.179 40.179 40.677 -0.498 RESID 91 (D): H 8.043 8.043 7.481 0.562 RESID 92 (A): N 123.900 123.900 122.559 1.341 RESID 92 (A): HA 4.203 4.203 4.285 -0.082 RESID 92 (A): C 178.951 178.951 179.603 -0.652 RESID 92 (A): CA 55.537 55.537 54.987 0.550 RESID 92 (A): CB 18.504 18.504 18.766 -0.262 RESID 92 (A): H 8.256 8.256 7.628 0.628 RESID 93 (V): N 118.228 118.228 119.578 -1.350 RESID 93 (V): HA 3.594 3.594 3.554 0.040 RESID 93 (V): C 178.761 178.761 178.118 0.643 RESID 93 (V): CA 67.157 67.157 66.762 0.395 RESID 93 (V): CB 31.795 31.795 30.431 1.364 RESID 93 (V): H 8.449 8.449 8.683 -0.234 RESID 94 (E): N 120.485 120.485 119.425 1.060 RESID 94 (E): HA 4.045 4.045 3.961 0.084 RESID 94 (E): C 179.347 179.347 179.366 -0.019 RESID 94 (E): CA 59.631 59.631 60.088 -0.457 RESID 94 (E): CB 29.531 29.531 29.535 -0.004 RESID 94 (E): H 8.175 8.175 7.858 0.317 RESID 95 (Y): N 120.806 120.806 119.640 1.166 RESID 95 (Y): HA 4.228 4.228 4.267 -0.039 RESID 95 (Y): C 178.407 178.407 177.738 0.669 RESID 95 (Y): CA 61.561 61.561 61.302 0.259 RESID 95 (Y): CB 38.631 38.631 38.584 0.047 RESID 95 (Y): H 8.197 8.197 7.385 0.812 RESID 96 (V): N 118.584 118.584 119.612 -1.028 RESID 96 (V): HA 3.483 3.483 3.567 -0.084 RESID 96 (V): C 177.752 177.752 178.118 -0.366 RESID 96 (V): CA 66.680 66.680 67.171 -0.491 RESID 96 (V): CB 32.022 32.022 31.521 0.501 RESID 96 (V): H 8.525 8.525 8.618 -0.093 RESID 97 (S): N 114.566 114.566 114.818 -0.252 RESID 97 (S): HA 4.080 4.080 4.239 -0.159 RESID 97 (S): C 176.803 176.803 177.151 -0.348 RESID 97 (S): CA 61.800 61.800 62.232 -0.432 RESID 97 (S): CB 63.258 63.258 62.808 0.450 RESID 97 (S): H 8.642 8.642 8.877 -0.235 RESID 98 (G): N 107.586 107.586 107.361 0.225 RESID 98 (G): C 175.553 175.553 175.081 0.472 RESID 98 (G): CA 46.556 46.556 46.057 0.499 RESID 98 (G): H 7.926 7.926 7.728 0.198 RESID 99 (R): N 119.948 119.948 120.819 -0.871 RESID 99 (R): HA 4.203 4.203 4.134 0.069 RESID 99 (R): C 177.830 177.830 178.772 -0.942 RESID 99 (R): CA 57.129 57.129 58.172 -1.043 RESID 99 (R): CB 30.212 30.212 30.613 -0.401 RESID 99 (R): H 7.611 7.611 7.461 0.150 RESID 100 (V): N 116.709 116.709 118.676 -1.967 RESID 100 (V): HA 3.940 3.940 3.671 0.269 RESID 100 (V): C 176.381 176.381 177.293 -0.912 RESID 100 (V): CA 63.931 63.931 66.190 -2.259 RESID 100 (V): CB 32.331 32.331 31.855 0.476 RESID 100 (V): H 7.906 7.906 8.371 -0.465 RESID 101 (H): N 117.584 117.584 117.017 0.567 RESID 101 (H): HA 4.775 4.775 4.607 0.168 RESID 101 (H): C 175.484 175.484 175.253 0.231 RESID 101 (H): CA 55.862 55.862 55.923 -0.061 RESID 101 (H): CB 29.517 29.517 31.460 -1.943 RESID 101 (H): H 8.061 8.061 7.745 0.316 RESID 102 (G): N 109.164 109.164 107.010 2.154 RESID 102 (G): C 174.121 174.121 173.271 0.850 RESID 102 (G): CA 45.719 45.719 44.838 0.881 RESID 102 (G): H 7.990 7.990 7.615 0.375 RESID 103 (E): N 120.493 120.493 122.684 -2.191 RESID 103 (E): HA 4.315 4.315 4.338 -0.023 RESID 103 (E): C 176.467 176.467 174.787 1.680 RESID 103 (E): CA 56.451 56.451 56.300 0.151 RESID 103 (E): CB 30.731 30.731 32.097 -1.366 RESID 103 (E): H 8.320 8.320 8.389 -0.069 RESID 104 (E): N 122.018 122.018 121.078 0.940 RESID 104 (E): HA 4.263 4.263 4.448 -0.185 RESID 104 (E): C 175.820 175.820 174.785 1.035 RESID 104 (E): CA 56.480 56.480 55.979 0.501 RESID 104 (E): CB 30.654 30.654 31.225 -0.571 RESID 104 (E): H 8.358 8.358 7.978 0.380 RESID 105 (D): N 122.625 122.625 121.677 0.948 RESID 105 (D): HA 4.898 4.898 4.715 0.183 RESID 105 (D): CA 51.728 51.728 53.758 -2.030 RESID 105 (D): CB 41.614 41.614 41.039 0.575 RESID 105 (D): H 8.350 8.350 8.221 0.129 RESID 106 (P): HA 4.466 4.466 4.453 0.013 RESID 106 (P): C 177.605 177.605 175.925 1.680 RESID 106 (P): CA 63.921 63.921 63.373 0.548 RESID 106 (P): CB 32.296 32.296 31.902 0.394 RESID 107 (T): N 111.954 111.954 117.291 -5.337 RESID 107 (T): HA 4.281 4.281 4.339 -0.058 RESID 107 (T): C 174.889 174.889 174.616 0.273 RESID 107 (T): CA 62.896 62.896 62.238 0.658 RESID 107 (T): CB 69.593 69.593 69.557 0.036 RESID 107 (T): H 8.355 8.355 8.411 -0.056 RESID 108 (K): N 123.177 123.177 123.733 -0.556 RESID 108 (K): HA 4.355 4.355 4.188 0.167 RESID 108 (K): C 175.406 175.406 176.847 -1.441 RESID 108 (K): CA 56.252 56.252 56.790 -0.538 RESID 108 (K): CB 32.964 32.964 32.685 0.279 RESID 108 (K): H 7.739 7.739 8.290 -0.551 N HA C CA CB H RESID 3 (D): ----- -0.554 1.841 0.510 -1.365 ----- RESID 4 (A): -0.991 -0.819 1.822 0.801 -1.410 -0.732 RESID 5 (G): -0.845 ----- 1.643 1.049 ----- -0.806 RESID 6 (R): -0.080 -0.349 0.926 0.918 -0.327 -0.288 RESID 7 (K): 2.698 0.205 -0.663 0.460 0.282 -0.179 RESID 8 (G): -0.296 ----- -1.048 -0.744 ----- -0.523 RESID 9 (F): -2.839 -0.171 0.096 1.014 0.141 -0.274 RESID 10 (G): 0.125 ----- 0.383 -0.669 ----- 0.549 RESID 11 (E): -0.565 0.124 -3.995 -0.299 0.861 -0.841 RESID 12 (K): 0.106 0.117 -0.267 0.635 0.816 0.417 RESID 13 (A): -1.454 0.100 -1.470 -0.503 0.646 -0.100 RESID 14 (S): -1.415 -0.004 -0.841 -0.424 0.212 -0.153 RESID 15 (E): -0.717 0.059 -0.155 -0.674 0.341 0.354 RESID 16 (A): -1.346 0.320 -1.108 -1.026 0.539 -0.372 RESID 17 (L): 2.007 0.215 -1.514 -1.597 1.049 -0.005 RESID 18 (K): 0.674 0.424 ----- -1.857 0.480 0.225 RESID 19 (P): ----- -0.029 1.161 0.455 -0.090 ----- RESID 20 (D): 2.223 -0.010 0.964 0.128 0.041 0.100 RESID 21 (S): 2.115 0.233 1.017 -0.272 1.146 -0.219 RESID 22 (Q): 2.857 -0.070 0.632 0.317 -0.519 0.256 RESID 23 (K): 0.303 -0.260 -1.016 1.212 0.005 0.277 RESID 24 (S): 2.219 0.011 -0.101 0.013 0.543 -0.255 RESID 25 (Y): 0.225 0.268 0.981 0.818 -0.310 -0.097 RESID 26 (A): 0.206 0.154 -0.848 0.138 0.414 0.397 RESID 27 (E): -0.903 -0.047 0.179 0.456 0.197 0.010 RESID 28 (Q): -0.917 0.298 0.287 0.139 0.980 0.539 RESID 29 (G): 1.142 ----- -1.143 0.963 ----- 0.377 RESID 30 (K): -0.606 0.105 0.340 0.301 0.138 0.963 RESID 31 (E): 0.923 0.055 -0.678 0.439 0.012 -0.066 RESID 32 (Y): -0.799 0.110 0.320 0.024 0.267 0.328 RESID 33 (I): -1.065 0.136 -0.503 -1.053 0.539 0.028 RESID 34 (T): -1.888 0.013 0.020 -0.771 0.253 0.244 RESID 35 (D): 0.565 0.123 -0.096 0.310 1.187 0.034 RESID 36 (K): -3.085 0.095 -0.619 -1.973 -0.311 0.365 RESID 37 (A): 0.383 -0.041 -1.176 0.336 0.301 0.231 RESID 38 (D): -1.603 -0.075 -0.046 -0.592 -0.073 0.417 RESID 39 (K): -2.064 0.065 -0.471 -1.332 0.052 0.305 RESID 40 (V): -3.028 0.134 -0.390 -0.712 1.031 -0.639 RESID 41 (A): 1.710 -0.131 -1.183 -0.054 -0.105 0.654 RESID 42 (G): -1.751 ----- -0.981 -0.458 ----- -0.230 RESID 43 (K): 0.890 0.193 -0.639 0.166 1.113 -0.334 RESID 44 (V): -4.851 0.268 -0.738 -0.955 0.698 0.495 RESID 45 (Q): -3.852 -0.185 ----- 0.267 0.594 -0.224 RESID 46 (P): ----- -0.018 0.160 1.436 -0.191 ----- RESID 47 (E): 1.908 0.157 0.490 -0.659 0.436 -0.038 RESID 48 (D): -0.326 -0.167 0.790 1.094 -0.674 0.271 RESID 49 (N): -1.967 0.246 0.141 -0.118 -0.079 -0.581 RESID 50 (K): -2.188 -0.081 -0.120 0.804 0.516 -0.308 RESID 51 (G): 2.240 ----- -0.214 -0.384 ----- 0.108 RESID 52 (V): 1.942 0.039 -0.047 -0.431 0.768 0.047 RESID 53 (F): 0.475 0.128 -1.239 -2.228 -1.083 -0.007 RESID 54 (Q): -0.166 0.073 -1.706 -1.375 1.072 -0.823 RESID 55 (G): -0.254 ----- -0.208 -0.721 ----- -0.222 RESID 56 (V): -2.242 0.315 -0.470 -1.444 0.083 0.071 RESID 57 (H): 0.682 0.025 ----- -2.155 -0.787 -0.067 RESID 58 (D): ----- 0.303 -1.021 -1.831 0.669 ----- RESID 59 (S): 1.742 0.155 -0.393 -1.335 0.682 0.285 RESID 60 (A): 3.330 0.158 -0.167 -0.451 0.535 0.667 RESID 61 (E): -0.290 0.230 0.239 -0.823 0.363 0.525 RESID 62 (K): 2.442 -0.029 1.195 1.210 -0.619 0.186 RESID 63 (G): -0.466 ----- 0.114 0.537 ----- -0.207 RESID 64 (K): 1.333 0.137 1.994 -0.184 0.434 0.237 RESID 65 (D): 1.798 -0.235 1.364 1.460 -1.231 0.017 RESID 66 (N): -0.277 0.005 0.439 0.402 0.824 -0.184 RESID 67 (A): -3.811 -0.158 0.904 0.822 -0.324 0.139 RESID 68 (E): -2.460 -0.233 1.697 0.277 0.159 -0.228 RESID 69 (G): -0.670 ----- 0.757 0.412 ----- 0.212 RESID 70 (Q): 2.161 0.288 1.356 -0.306 0.632 -0.031 RESID 71 (G): 1.905 ----- 0.616 -0.164 ----- -0.309 RESID 72 (E): -0.297 -0.142 1.860 0.696 -0.575 -0.109 RESID 73 (S): -5.322 0.176 -0.010 -0.024 1.431 -0.112 RESID 74 (L): -3.945 0.212 0.822 0.657 0.230 0.008 RESID 75 (A): 0.327 0.009 -1.022 0.290 0.914 -0.127 RESID 76 (D): 0.010 -0.133 -0.232 0.183 -0.446 -0.413 RESID 77 (Q): 0.444 0.011 -0.023 0.091 0.550 0.223 RESID 78 (A): -1.639 -0.018 -0.551 -0.150 0.401 -0.048 RESID 79 (R): -1.396 -0.025 -3.358 0.433 0.455 0.324 RESID 80 (D): 1.094 -0.012 0.393 -0.370 -0.704 0.351 RESID 81 (Y): -1.658 0.134 0.072 0.364 -0.096 0.534 RESID 82 (M): 0.450 0.334 -0.688 0.201 0.725 -0.508 RESID 83 (G): 1.123 ----- 1.433 0.267 ----- 0.354 RESID 84 (A): 0.712 0.166 0.855 -0.216 0.198 0.185 RESID 85 (A): 0.848 0.118 -1.023 0.209 0.597 0.240 RESID 86 (K): -1.668 -0.080 -0.448 1.276 0.675 0.740 RESID 87 (S): -1.294 0.202 -0.181 -0.105 0.083 0.098 RESID 88 (K): -0.370 0.308 -0.463 -0.900 -0.163 -0.109 RESID 89 (L): -1.060 0.191 -0.302 0.173 0.041 -0.258 RESID 90 (N): 0.532 0.007 -3.460 0.493 0.798 -0.058 RESID 91 (D): 1.124 0.016 1.289 0.416 -0.498 0.562 RESID 92 (A): 1.341 -0.082 -0.652 0.550 -0.262 0.628 RESID 93 (V): -1.350 0.040 0.643 0.395 1.364 -0.234 RESID 94 (E): 1.060 0.084 -0.019 -0.457 -0.004 0.317 RESID 95 (Y): 1.166 -0.039 0.669 0.259 0.047 0.812 RESID 96 (V): -1.028 -0.084 -0.366 -0.491 0.501 -0.093 RESID 97 (S): -0.252 -0.159 -0.348 -0.432 0.450 -0.235 RESID 98 (G): 0.225 ----- 0.472 0.499 ----- 0.198 RESID 99 (R): -0.871 0.069 -0.942 -1.043 -0.401 0.150 RESID 100 (V): -1.967 0.269 -0.912 -2.259 0.476 -0.465 RESID 101 (H): 0.567 0.168 0.231 -0.061 -1.943 0.316 RESID 102 (G): 2.154 ----- 0.850 0.881 ----- 0.375 RESID 103 (E): -2.191 -0.023 1.680 0.151 -1.366 -0.069 RESID 104 (E): 0.940 -0.185 1.035 0.501 -0.571 0.380 RESID 105 (D): 0.948 0.183 ----- -2.030 0.575 0.129 RESID 106 (P): ----- 0.013 1.680 0.548 0.394 ----- RESID 107 (T): -5.337 -0.058 0.273 0.658 0.036 -0.056 RESID 108 (K): -0.556 0.167 -1.441 -0.538 0.279 -0.551 DATA CS_STAT_INFO N RMS: 1.804 ppm Count: 101 Average Difference: 0.256 +/- 1.794 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 120 Average Difference: -0.058 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 102 Average Difference: 0.045 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 0.845 ppm Count: 107 Average Difference: 0.077 +/- 0.845 ppm DATA CS_STAT_INFO CB RMS: 0.675 ppm Count: 94 Average Difference: -0.165 +/- 0.658 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 101 Average Difference: -0.044 +/- 0.369 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 4.816 -0.270 RESID 2 (S): CA 58.499 58.499 57.973 0.526 RESID 2 (S): CB 64.011 64.011 64.010 0.001 RESID 3 (D): HA 4.602 4.602 4.957 -0.355 RESID 3 (D): C 176.010 176.010 176.146 -0.136 RESID 3 (D): CA 54.736 54.736 53.172 1.564 RESID 3 (D): CB 41.269 41.269 42.093 -0.824 RESID 4 (A): N 123.253 123.253 122.280 0.973 RESID 4 (A): HA 4.326 4.326 4.320 0.006 RESID 4 (A): C 178.097 178.097 177.585 0.512 RESID 4 (A): CA 52.847 52.847 51.977 0.870 RESID 4 (A): CB 19.323 19.323 19.338 -0.015 RESID 4 (A): H 8.095 8.095 8.201 -0.106 RESID 5 (G): N 107.651 107.651 105.699 1.952 RESID 5 (G): C 174.828 174.828 174.123 0.705 RESID 5 (G): CA 45.448 45.448 44.529 0.919 RESID 5 (G): H 8.167 8.167 8.263 -0.096 RESID 6 (R): N 120.230 120.230 119.206 1.024 RESID 6 (R): HA 4.349 4.349 3.978 0.371 RESID 6 (R): C 176.562 176.562 175.214 1.348 RESID 6 (R): CA 56.399 56.399 56.925 -0.526 RESID 6 (R): CB 30.831 30.831 30.695 0.136 RESID 6 (R): H 8.060 8.060 8.371 -0.311 RESID 7 (K): N 121.076 121.076 116.184 4.892 RESID 7 (K): HA 4.257 4.257 4.083 0.174 RESID 7 (K): C 177.010 177.010 177.444 -0.434 RESID 7 (K): CA 56.920 56.920 56.962 -0.042 RESID 7 (K): CB 32.831 32.831 32.413 0.418 RESID 7 (K): H 8.181 8.181 8.320 -0.139 RESID 8 (G): N 108.196 108.196 107.981 0.215 RESID 8 (G): C 174.828 174.828 175.598 -0.770 RESID 8 (G): CA 45.829 45.829 46.475 -0.646 RESID 8 (G): H 8.141 8.141 8.519 -0.378 RESID 9 (F): N 120.374 120.374 122.710 -2.336 RESID 9 (F): HA 4.392 4.392 4.689 -0.297 RESID 9 (F): C 176.898 176.898 176.847 0.051 RESID 9 (F): CA 59.980 59.980 59.197 0.783 RESID 9 (F): CB 39.553 39.553 38.945 0.608 RESID 9 (F): H 8.072 8.072 8.394 -0.322 RESID 10 (G): N 107.944 107.944 108.236 -0.292 RESID 10 (G): C 175.441 175.441 176.251 -0.810 RESID 10 (G): CA 46.822 46.822 47.283 -0.461 RESID 10 (G): H 8.431 8.431 8.596 -0.165 RESID 11 (E): N 121.098 121.098 121.690 -0.592 RESID 11 (E): HA 4.100 4.100 4.016 0.084 RESID 11 (E): C 175.234 175.234 179.300 -4.066 RESID 11 (E): CA 58.971 58.971 60.125 -1.154 RESID 11 (E): CB 29.898 29.898 29.434 0.464 RESID 11 (E): H 8.003 8.003 8.691 -0.688 RESID 12 (K): N 119.103 119.103 118.335 0.768 RESID 12 (K): HA 4.144 4.144 3.959 0.185 RESID 12 (K): C 178.520 178.520 178.948 -0.428 RESID 12 (K): CA 58.337 58.337 59.164 -0.827 RESID 12 (K): CB 32.394 32.394 32.078 0.316 RESID 12 (K): H 7.930 7.930 7.594 0.336 RESID 13 (A): N 121.534 121.534 122.362 -0.828 RESID 13 (A): HA 4.011 4.011 3.940 0.071 RESID 13 (A): C 178.364 178.364 179.957 -1.593 RESID 13 (A): CA 54.728 54.728 55.149 -0.421 RESID 13 (A): CB 18.460 18.460 17.999 0.461 RESID 13 (A): H 8.216 8.216 8.402 -0.186 RESID 14 (S): N 111.263 111.263 112.564 -1.301 RESID 14 (S): HA 4.114 4.114 4.161 -0.047 RESID 14 (S): C 176.148 176.148 176.859 -0.711 RESID 14 (S): CA 61.159 61.159 62.229 -1.070 RESID 14 (S): CB 63.250 63.250 62.979 0.271 RESID 14 (S): H 8.000 8.000 8.169 -0.170 RESID 15 (E): N 119.902 119.902 120.069 -0.167 RESID 15 (E): HA 4.166 4.166 4.106 0.060 RESID 15 (E): C 177.493 177.493 177.859 -0.366 RESID 15 (E): CA 58.013 58.013 58.770 -0.757 RESID 15 (E): CB 29.941 29.941 29.546 0.395 RESID 15 (E): H 7.724 7.724 7.399 0.325 RESID 16 (A): N 120.687 120.687 122.387 -1.700 RESID 16 (A): HA 4.261 4.261 4.020 0.241 RESID 16 (A): C 177.933 177.933 179.146 -1.213 RESID 16 (A): CA 53.775 53.775 55.002 -1.227 RESID 16 (A): CB 19.544 19.544 18.979 0.565 RESID 16 (A): H 7.726 7.726 8.105 -0.379 RESID 17 (L): N 116.559 116.559 116.132 0.427 RESID 17 (L): HA 4.359 4.359 4.137 0.222 RESID 17 (L): C 176.277 176.277 177.632 -1.355 RESID 17 (L): CA 54.934 54.934 57.032 -2.098 RESID 17 (L): CB 42.564 42.564 41.572 0.992 RESID 17 (L): H 7.634 7.634 7.542 0.092 RESID 18 (K): N 120.269 120.269 119.439 0.830 RESID 18 (K): HA 4.567 4.567 4.353 0.214 RESID 18 (K): CA 54.489 54.489 55.483 -0.995 RESID 18 (K): CB 32.520 32.520 32.476 0.044 RESID 18 (K): H 7.761 7.761 7.528 0.233 RESID 19 (P): HA 4.443 4.443 4.429 0.014 RESID 19 (P): C 176.984 176.984 175.892 1.092 RESID 19 (P): CA 63.833 63.833 63.011 0.822 RESID 19 (P): CB 32.247 32.247 32.429 -0.182 RESID 20 (D): N 119.103 119.103 117.744 1.359 RESID 20 (D): HA 4.602 4.602 4.765 -0.163 RESID 20 (D): C 176.639 176.639 174.767 1.872 RESID 20 (D): CA 54.497 54.497 53.864 0.633 RESID 20 (D): CB 41.231 41.231 43.054 -1.823 RESID 20 (D): H 8.383 8.383 8.246 0.137 RESID 21 (S): N 115.970 115.970 115.246 0.724 RESID 21 (S): HA 4.376 4.376 4.799 -0.423 RESID 21 (S): C 174.889 174.889 173.645 1.244 RESID 21 (S): CA 59.093 59.093 58.103 0.990 RESID 21 (S): CB 63.860 63.860 63.285 0.575 RESID 21 (S): H 8.054 8.054 8.345 -0.291 RESID 22 (Q): N 120.766 120.766 121.136 -0.370 RESID 22 (Q): HA 4.278 4.278 4.354 -0.076 RESID 22 (Q): C 175.984 175.984 174.043 1.941 RESID 22 (Q): CA 56.739 56.739 55.110 1.629 RESID 22 (Q): CB 29.191 29.191 29.273 -0.081 RESID 22 (Q): H 8.452 8.452 7.880 0.572 RESID 23 (K): N 120.410 120.410 120.366 0.044 RESID 23 (K): HA 4.337 4.337 4.303 0.034 RESID 23 (K): C 176.191 176.191 177.586 -1.395 RESID 23 (K): CA 56.208 56.208 57.204 -0.996 RESID 23 (K): CB 33.736 33.736 32.710 1.026 RESID 23 (K): H 7.935 7.935 8.390 -0.455 RESID 24 (S): N 117.302 117.302 119.425 -2.123 RESID 24 (S): HA 4.492 4.492 4.314 0.178 RESID 24 (S): C 175.717 175.717 175.848 -0.131 RESID 24 (S): CA 58.145 58.145 58.550 -0.404 RESID 24 (S): CB 63.815 63.815 63.230 0.585 RESID 24 (S): H 8.365 8.365 8.991 -0.626 RESID 25 (Y): N 121.904 121.904 121.740 0.164 RESID 25 (Y): HA 4.382 4.382 4.353 0.029 RESID 25 (Y): C 177.752 177.752 177.235 0.517 RESID 25 (Y): CA 60.945 60.945 60.769 0.176 RESID 25 (Y): CB 37.821 37.821 38.017 -0.196 RESID 25 (Y): H 8.205 8.205 8.312 -0.107 RESID 26 (A): N 121.123 121.123 120.984 0.139 RESID 26 (A): HA 4.057 4.057 3.953 0.104 RESID 26 (A): C 179.037 179.037 179.940 -0.903 RESID 26 (A): CA 55.537 55.537 55.422 0.115 RESID 26 (A): CB 18.474 18.474 17.977 0.497 RESID 26 (A): H 8.233 8.233 7.818 0.415 RESID 27 (E): N 117.313 117.313 117.999 -0.686 RESID 27 (E): HA 4.017 4.017 4.081 -0.064 RESID 27 (E): C 179.166 179.166 179.007 0.159 RESID 27 (E): CA 59.478 59.478 59.041 0.437 RESID 27 (E): CB 29.866 29.866 29.718 0.148 RESID 27 (E): H 7.922 7.922 7.876 0.046 RESID 28 (Q): N 118.602 118.602 119.010 -0.408 RESID 28 (Q): HA 4.188 4.188 3.991 0.197 RESID 28 (Q): C 179.132 179.132 178.818 0.314 RESID 28 (Q): CA 58.845 58.845 58.725 0.120 RESID 28 (Q): CB 29.382 29.382 28.523 0.859 RESID 28 (Q): H 8.179 8.179 7.746 0.433 RESID 29 (G): N 107.984 107.984 107.074 0.910 RESID 29 (G): C 174.518 174.518 175.735 -1.217 RESID 29 (G): CA 47.586 47.586 46.819 0.767 RESID 29 (G): H 8.804 8.804 8.708 0.096 RESID 30 (K): N 121.339 121.339 122.280 -0.941 RESID 30 (K): HA 3.961 3.961 3.941 0.020 RESID 30 (K): C 178.925 178.925 179.326 -0.401 RESID 30 (K): CA 60.400 60.400 60.167 0.233 RESID 30 (K): CB 32.427 32.427 32.303 0.124 RESID 30 (K): H 8.406 8.406 7.488 0.918 RESID 31 (E): N 119.880 119.880 118.366 1.514 RESID 31 (E): HA 4.040 4.040 4.158 -0.118 RESID 31 (E): C 177.761 177.761 179.154 -1.393 RESID 31 (E): CA 59.531 59.531 58.532 0.999 RESID 31 (E): CB 29.531 29.531 29.120 0.411 RESID 31 (E): H 8.090 8.090 8.229 -0.139 RESID 32 (Y): N 119.786 119.786 121.600 -1.814 RESID 32 (Y): HA 4.271 4.271 4.186 0.085 RESID 32 (Y): C 178.054 178.054 177.573 0.481 RESID 32 (Y): CA 61.720 61.720 62.224 -0.504 RESID 32 (Y): CB 38.931 38.931 38.291 0.640 RESID 32 (Y): H 8.052 8.052 7.741 0.311 RESID 33 (I): N 116.856 116.856 118.424 -1.568 RESID 33 (I): HA 3.792 3.792 3.651 0.141 RESID 33 (I): C 177.519 177.519 178.152 -0.633 RESID 33 (I): CA 64.019 64.019 65.999 -1.980 RESID 33 (I): CB 38.111 38.111 37.732 0.379 RESID 33 (I): H 8.249 8.249 8.175 0.074 RESID 34 (T): N 114.203 114.203 113.569 0.634 RESID 34 (T): HA 3.934 3.934 3.800 0.134 RESID 34 (T): C 176.579 176.579 176.825 -0.246 RESID 34 (T): CA 66.459 66.459 66.501 -0.042 RESID 34 (T): CB 68.845 68.845 67.929 0.916 RESID 34 (T): H 8.254 8.254 7.746 0.508 RESID 35 (D): N 121.116 121.116 121.054 0.062 RESID 35 (D): HA 4.496 4.496 4.361 0.135 RESID 35 (D): C 177.933 177.933 178.470 -0.537 RESID 35 (D): CA 57.062 57.062 57.257 -0.195 RESID 35 (D): CB 41.828 41.828 40.573 1.255 RESID 35 (D): H 7.880 7.880 8.089 -0.209 RESID 36 (K): N 116.457 116.457 118.890 -2.433 RESID 36 (K): HA 4.157 4.157 4.076 0.081 RESID 36 (K): C 177.968 177.968 178.725 -0.757 RESID 36 (K): CA 56.871 56.871 58.688 -1.817 RESID 36 (K): CB 31.913 31.913 32.332 -0.419 RESID 36 (K): H 7.677 7.677 7.647 0.030 RESID 37 (A): N 121.588 121.588 121.803 -0.215 RESID 37 (A): HA 4.005 4.005 4.117 -0.112 RESID 37 (A): C 178.795 178.795 179.999 -1.204 RESID 37 (A): CA 55.331 55.331 54.956 0.374 RESID 37 (A): CB 18.474 18.474 18.195 0.279 RESID 37 (A): H 8.296 8.296 8.251 0.045 RESID 38 (D): N 116.490 116.490 119.014 -2.524 RESID 38 (D): HA 4.409 4.409 4.522 -0.113 RESID 38 (D): C 178.347 178.347 178.533 -0.186 RESID 38 (D): CA 56.729 56.729 56.792 -0.063 RESID 38 (D): CB 41.048 41.048 40.955 0.094 RESID 38 (D): H 8.046 8.046 7.977 0.069 RESID 39 (K): N 118.627 118.627 120.359 -1.732 RESID 39 (K): HA 4.148 4.148 4.055 0.093 RESID 39 (K): C 178.588 178.588 179.110 -0.522 RESID 39 (K): CA 58.226 58.226 59.639 -1.413 RESID 39 (K): CB 32.657 32.657 32.636 0.021 RESID 39 (K): H 7.757 7.757 7.757 0.000 RESID 40 (V): N 116.146 116.146 118.838 -2.692 RESID 40 (V): HA 3.909 3.909 3.756 0.153 RESID 40 (V): C 176.683 176.683 177.028 -0.345 RESID 40 (V): CA 64.408 64.408 65.926 -1.518 RESID 40 (V): CB 32.334 32.334 31.866 0.468 RESID 40 (V): H 7.792 7.792 7.984 -0.192 RESID 41 (A): N 122.561 122.561 121.141 1.420 RESID 41 (A): HA 4.123 4.123 4.221 -0.098 RESID 41 (A): C 179.106 179.106 178.729 0.377 RESID 41 (A): CA 54.529 54.529 54.612 -0.083 RESID 41 (A): CB 18.601 18.601 18.552 0.049 RESID 41 (A): H 8.094 8.094 7.490 0.604 RESID 42 (G): N 105.072 105.072 105.233 -0.161 RESID 42 (G): C 174.941 174.941 175.958 -1.017 RESID 42 (G): CA 46.027 46.027 45.840 0.188 RESID 42 (G): H 8.044 8.044 7.890 0.154 RESID 43 (K): N 119.123 119.123 118.974 0.149 RESID 43 (K): HA 4.341 4.341 4.279 0.062 RESID 43 (K): C 176.631 176.631 176.967 -0.336 RESID 43 (K): CA 56.797 56.797 56.348 0.449 RESID 43 (K): CB 33.396 33.396 32.580 0.816 RESID 43 (K): H 7.834 7.834 8.013 -0.179 RESID 44 (V): N 116.413 116.413 121.915 -5.502 RESID 44 (V): HA 4.146 4.146 3.962 0.184 RESID 44 (V): C 175.018 175.018 175.239 -0.221 RESID 44 (V): CA 62.331 62.331 62.493 -0.162 RESID 44 (V): CB 32.641 32.641 32.443 0.198 RESID 44 (V): H 7.650 7.650 7.478 0.172 RESID 45 (Q): N 122.078 122.078 127.593 -5.515 RESID 45 (Q): HA 4.659 4.659 4.281 0.378 RESID 45 (Q): CA 53.664 53.664 55.306 -1.643 RESID 45 (Q): CB 29.329 29.329 28.325 1.004 RESID 45 (Q): H 8.154 8.154 8.450 -0.296 RESID 46 (P): HA 4.433 4.433 4.528 -0.095 RESID 46 (P): C 177.329 177.329 176.378 0.951 RESID 46 (P): CA 63.754 63.754 62.550 1.204 RESID 46 (P): CB 32.231 32.231 32.355 -0.124 RESID 47 (E): N 119.456 119.456 118.889 0.567 RESID 47 (E): HA 4.211 4.211 4.229 -0.018 RESID 47 (E): C 176.484 176.484 176.590 -0.106 RESID 47 (E): CA 57.468 57.468 58.160 -0.692 RESID 47 (E): CB 30.329 30.329 29.832 0.497 RESID 47 (E): H 8.491 8.491 8.369 0.122 RESID 48 (D): N 119.108 119.108 116.860 2.248 RESID 48 (D): HA 4.585 4.585 4.745 -0.160 RESID 48 (D): C 175.863 175.863 174.795 1.068 RESID 48 (D): CA 54.579 54.579 54.203 0.376 RESID 48 (D): CB 41.131 41.131 40.844 0.287 RESID 48 (D): H 8.137 8.137 7.912 0.225 RESID 49 (N): N 117.714 117.714 120.602 -2.888 RESID 49 (N): HA 4.665 4.665 4.847 -0.182 RESID 49 (N): C 174.975 174.975 174.116 0.859 RESID 49 (N): CA 53.728 53.728 53.325 0.403 RESID 49 (N): CB 39.131 39.131 39.699 -0.568 RESID 49 (N): H 8.173 8.173 8.427 -0.254 RESID 50 (K): N 120.215 120.215 120.510 -0.295 RESID 50 (K): HA 4.308 4.308 4.434 -0.126 RESID 50 (K): C 176.950 176.950 175.146 1.804 RESID 50 (K): CA 56.828 56.828 56.590 0.237 RESID 50 (K): CB 33.031 33.031 33.920 -0.890 RESID 50 (K): H 8.098 8.098 8.088 0.010 RESID 51 (G): N 109.286 109.286 110.223 -0.937 RESID 51 (G): C 175.251 175.251 174.534 0.717 RESID 51 (G): CA 45.913 45.913 45.293 0.620 RESID 51 (G): H 8.295 8.295 8.347 -0.052 RESID 52 (V): N 119.528 119.528 120.698 -1.170 RESID 52 (V): HA 3.864 3.864 4.016 -0.152 RESID 52 (V): C 176.372 176.372 177.113 -0.741 RESID 52 (V): CA 64.346 64.346 63.892 0.454 RESID 52 (V): CB 32.230 32.230 31.787 0.443 RESID 52 (V): H 7.940 7.940 8.016 -0.076 RESID 53 (F): N 118.265 118.265 121.444 -3.179 RESID 53 (F): HA 4.593 4.593 4.326 0.267 RESID 53 (F): C 176.441 176.441 177.957 -1.516 RESID 53 (F): CA 58.676 58.676 61.086 -2.410 RESID 53 (F): CB 38.635 38.635 37.808 0.827 RESID 53 (F): H 8.046 8.046 8.262 -0.216 RESID 54 (Q): N 119.441 119.441 117.997 1.444 RESID 54 (Q): HA 4.171 4.171 4.036 0.135 RESID 54 (Q): C 177.166 177.166 178.311 -1.145 RESID 54 (Q): CA 57.549 57.549 59.373 -1.824 RESID 54 (Q): CB 29.499 29.499 28.048 1.451 RESID 54 (Q): H 7.978 7.978 9.001 -1.023 RESID 55 (G): N 107.822 107.822 106.937 0.885 RESID 55 (G): C 175.294 175.294 175.971 -0.677 RESID 55 (G): CA 46.188 46.188 46.834 -0.646 RESID 55 (G): H 8.120 8.120 7.752 0.368 RESID 56 (V): N 119.174 119.174 120.761 -1.587 RESID 56 (V): HA 3.972 3.972 3.550 0.422 RESID 56 (V): C 176.527 176.527 177.336 -0.809 RESID 56 (V): CA 64.004 64.004 66.776 -2.772 RESID 56 (V): CB 32.192 32.192 31.775 0.417 RESID 56 (V): H 7.774 7.774 7.536 0.238 RESID 57 (H): N 119.221 119.221 117.058 2.163 RESID 57 (H): HA 4.542 4.542 4.535 0.007 RESID 57 (H): CA 56.973 56.973 58.241 -1.268 RESID 57 (H): CB 29.608 29.608 30.572 -0.964 RESID 57 (H): H 8.201 8.201 7.560 0.641 RESID 58 (D): HA 4.580 4.580 4.425 0.155 RESID 58 (D): C 177.097 177.097 178.905 -1.808 RESID 58 (D): CA 55.021 55.021 57.091 -2.070 RESID 58 (D): CB 41.236 41.236 40.251 0.985 RESID 59 (S): N 116.347 116.347 116.725 -0.378 RESID 59 (S): HA 4.372 4.372 4.114 0.258 RESID 59 (S): C 175.087 175.087 175.508 -0.421 RESID 59 (S): CA 59.207 59.207 60.905 -1.698 RESID 59 (S): CB 63.780 63.780 63.341 0.439 RESID 59 (S): H 8.134 8.134 8.142 -0.008 RESID 60 (A): N 125.097 125.097 120.663 4.434 RESID 60 (A): HA 4.253 4.253 4.505 -0.252 RESID 60 (A): C 178.192 178.192 177.646 0.546 RESID 60 (A): CA 53.561 53.561 51.828 1.732 RESID 60 (A): CB 19.078 19.078 18.723 0.355 RESID 60 (A): H 8.203 8.203 7.574 0.629 RESID 61 (E): N 118.432 118.432 120.775 -2.343 RESID 61 (E): HA 4.200 4.200 4.004 0.196 RESID 61 (E): C 177.036 177.036 177.160 -0.124 RESID 61 (E): CA 57.224 57.224 58.355 -1.131 RESID 61 (E): CB 30.228 30.228 30.152 0.076 RESID 61 (E): H 8.095 8.095 7.650 0.445 RESID 62 (K): N 120.770 120.770 113.691 7.079 RESID 62 (K): HA 4.297 4.297 4.369 -0.072 RESID 62 (K): C 177.450 177.450 175.595 1.855 RESID 62 (K): CA 56.826 56.826 55.693 1.133 RESID 62 (K): CB 32.943 32.943 33.334 -0.391 RESID 62 (K): H 7.969 7.969 8.218 -0.249 RESID 63 (G): N 108.912 108.912 106.790 2.122 RESID 63 (G): C 174.432 174.432 174.785 -0.353 RESID 63 (G): CA 45.751 45.751 45.516 0.235 RESID 63 (G): H 8.287 8.287 8.566 -0.279 RESID 64 (K): N 120.529 120.529 121.068 -0.539 RESID 64 (K): HA 4.298 4.298 3.996 0.302 RESID 64 (K): C 176.622 176.622 176.924 -0.302 RESID 64 (K): CA 56.731 56.731 58.422 -1.691 RESID 64 (K): CB 33.117 33.117 31.166 1.951 RESID 64 (K): H 8.019 8.019 8.508 -0.489 RESID 65 (D): N 120.673 120.673 123.005 -2.332 RESID 65 (D): HA 4.580 4.580 4.757 -0.177 RESID 65 (D): C 176.226 176.226 174.797 1.429 RESID 65 (D): CA 54.783 54.783 54.258 0.525 RESID 65 (D): CB 41.172 41.172 39.703 1.469 RESID 65 (D): H 8.296 8.296 8.317 -0.021 RESID 66 (N): N 118.902 118.902 117.723 1.179 RESID 66 (N): HA 4.690 4.690 4.808 -0.118 RESID 66 (N): C 175.217 175.217 174.150 1.067 RESID 66 (N): CA 53.475 53.475 53.098 0.377 RESID 66 (N): CB 39.117 39.117 41.287 -2.170 RESID 66 (N): H 8.212 8.212 7.410 0.802 RESID 67 (A): N 124.149 124.149 126.317 -2.168 RESID 67 (A): HA 4.300 4.300 4.271 0.029 RESID 67 (A): C 177.890 177.890 177.251 0.639 RESID 67 (A): CA 53.053 53.053 51.992 1.061 RESID 67 (A): CB 19.427 19.427 19.629 -0.202 RESID 67 (A): H 8.212 8.212 8.228 -0.016 RESID 68 (E): N 119.216 119.216 120.545 -1.329 RESID 68 (E): HA 4.271 4.271 4.034 0.237 RESID 68 (E): C 177.243 177.243 176.868 0.375 RESID 68 (E): CA 56.797 56.797 57.514 -0.716 RESID 68 (E): CB 30.159 30.159 28.351 1.808 RESID 68 (E): H 8.286 8.286 8.577 -0.291 RESID 69 (G): N 109.637 109.637 114.436 -4.799 RESID 69 (G): C 174.371 174.371 173.898 0.473 RESID 69 (G): CA 45.634 45.634 44.912 0.722 RESID 69 (G): H 8.293 8.293 8.496 -0.203 RESID 70 (Q): N 119.629 119.629 122.778 -3.149 RESID 70 (Q): HA 4.393 4.393 4.578 -0.185 RESID 70 (Q): C 176.502 176.502 176.337 0.165 RESID 70 (Q): CA 56.046 56.046 54.217 1.829 RESID 70 (Q): CB 29.627 29.627 30.863 -1.236 RESID 70 (Q): H 8.201 8.201 7.876 0.325 RESID 71 (G): N 109.977 109.977 109.963 0.014 RESID 71 (G): C 173.992 173.992 174.901 -0.909 RESID 71 (G): CA 45.634 45.634 46.135 -0.501 RESID 71 (G): H 8.424 8.424 8.484 -0.060 RESID 72 (E): N 120.532 120.532 120.069 0.463 RESID 72 (E): HA 4.411 4.411 4.351 0.060 RESID 72 (E): C 176.639 176.639 176.583 0.056 RESID 72 (E): CA 56.618 56.618 56.278 0.340 RESID 72 (E): CB 30.731 30.731 30.184 0.547 RESID 72 (E): H 8.244 8.244 8.085 0.159 RESID 73 (S): N 117.827 117.827 116.829 0.998 RESID 73 (S): HA 4.589 4.589 4.325 0.264 RESID 73 (S): C 175.475 175.475 175.775 -0.300 RESID 73 (S): CA 58.064 58.064 59.098 -1.034 RESID 73 (S): CB 64.761 64.761 62.571 2.190 RESID 73 (S): H 8.689 8.689 8.614 0.075 RESID 74 (L): N 124.414 124.414 129.060 -4.646 RESID 74 (L): HA 4.201 4.201 4.007 0.194 RESID 74 (L): C 178.735 178.735 177.575 1.160 RESID 74 (L): CA 57.895 57.895 57.589 0.306 RESID 74 (L): CB 41.934 41.934 41.667 0.267 RESID 74 (L): H 8.514 8.514 8.355 0.159 RESID 75 (A): N 120.291 120.291 120.070 0.221 RESID 75 (A): HA 3.990 3.990 3.980 0.010 RESID 75 (A): C 179.046 179.046 180.052 -1.006 RESID 75 (A): CA 55.267 55.267 54.998 0.269 RESID 75 (A): CB 18.594 18.594 17.635 0.959 RESID 75 (A): H 8.160 8.160 8.292 -0.132 RESID 76 (D): N 117.288 117.288 117.235 0.053 RESID 76 (D): HA 4.406 4.406 4.426 -0.020 RESID 76 (D): C 178.476 178.476 178.388 0.088 RESID 76 (D): CA 57.133 57.133 56.971 0.162 RESID 76 (D): CB 40.652 40.652 40.821 -0.169 RESID 76 (D): H 7.773 7.773 8.165 -0.392 RESID 77 (Q): N 119.454 119.454 119.118 0.336 RESID 77 (Q): HA 4.162 4.162 4.193 -0.031 RESID 77 (Q): C 178.037 178.037 178.366 -0.329 RESID 77 (Q): CA 58.381 58.381 58.562 -0.181 RESID 77 (Q): CB 29.480 29.480 29.045 0.435 RESID 77 (Q): H 7.994 7.994 7.840 0.154 RESID 78 (A): N 121.577 121.577 122.109 -0.532 RESID 78 (A): HA 4.149 4.149 4.201 -0.052 RESID 78 (A): C 178.977 178.977 179.533 -0.556 RESID 78 (A): CA 55.131 55.131 55.010 0.121 RESID 78 (A): CB 18.655 18.655 18.521 0.134 RESID 78 (A): H 8.498 8.498 8.489 0.009 RESID 79 (R): N 117.138 117.138 119.130 -1.992 RESID 79 (R): HA 4.012 4.012 4.085 -0.073 RESID 79 (R): C 175.449 175.449 177.902 -2.453 RESID 79 (R): CA 59.503 59.503 59.396 0.107 RESID 79 (R): CB 30.146 30.146 30.343 -0.197 RESID 79 (R): H 8.101 8.101 7.996 0.105 RESID 80 (D): N 120.784 120.784 119.346 1.438 RESID 80 (D): HA 4.513 4.513 4.397 0.116 RESID 80 (D): C 178.882 178.882 178.771 0.111 RESID 80 (D): CA 56.876 56.876 57.682 -0.806 RESID 80 (D): CB 40.328 40.328 40.841 -0.513 RESID 80 (D): H 8.000 8.000 8.034 -0.034 RESID 81 (Y): N 120.298 120.298 119.969 0.329 RESID 81 (Y): HA 4.431 4.431 4.298 0.133 RESID 81 (Y): C 177.855 177.855 177.665 0.190 RESID 81 (Y): CA 60.834 60.834 60.667 0.167 RESID 81 (Y): CB 38.478 38.478 38.628 -0.150 RESID 81 (Y): H 8.127 8.127 7.833 0.294 RESID 82 (M): N 118.452 118.452 118.181 0.271 RESID 82 (M): HA 4.239 4.239 3.981 0.258 RESID 82 (M): C 178.175 178.175 178.722 -0.547 RESID 82 (M): CA 58.757 58.757 58.545 0.212 RESID 82 (M): CB 32.631 32.631 32.253 0.378 RESID 82 (M): H 8.382 8.382 8.051 0.331 RESID 83 (G): N 106.740 106.740 105.570 1.170 RESID 83 (G): C 176.717 176.717 175.244 1.473 RESID 83 (G): CA 47.331 47.331 47.265 0.066 RESID 83 (G): H 8.308 8.308 8.638 -0.330 RESID 84 (A): N 125.357 125.357 123.467 1.890 RESID 84 (A): HA 4.287 4.287 4.207 0.080 RESID 84 (A): C 180.149 180.149 179.191 0.958 RESID 84 (A): CA 54.648 54.648 54.606 0.042 RESID 84 (A): CB 18.541 18.541 18.334 0.207 RESID 84 (A): H 7.905 7.905 7.620 0.285 RESID 85 (A): N 121.332 121.332 121.083 0.249 RESID 85 (A): HA 4.025 4.025 3.950 0.075 RESID 85 (A): C 178.847 178.847 179.713 -0.866 RESID 85 (A): CA 55.283 55.283 54.862 0.421 RESID 85 (A): CB 18.487 18.487 18.022 0.465 RESID 85 (A): H 8.341 8.341 7.555 0.786 RESID 86 (K): N 116.980 116.980 119.384 -2.404 RESID 86 (K): HA 3.872 3.872 3.906 -0.034 RESID 86 (K): C 178.485 178.485 178.893 -0.408 RESID 86 (K): CA 60.193 60.193 59.755 0.438 RESID 86 (K): CB 32.331 32.331 32.049 0.282 RESID 86 (K): H 8.360 8.360 7.623 0.737 RESID 87 (S): N 113.632 113.632 114.528 -0.896 RESID 87 (S): HA 4.299 4.299 4.180 0.119 RESID 87 (S): C 176.467 176.467 176.615 -0.148 RESID 87 (S): CA 61.614 61.614 61.217 0.397 RESID 87 (S): CB 63.064 63.064 62.739 0.325 RESID 87 (S): H 7.863 7.863 7.667 0.196 RESID 88 (K): N 120.925 120.925 121.212 -0.287 RESID 88 (K): HA 4.345 4.345 4.022 0.323 RESID 88 (K): C 178.502 178.502 178.993 -0.491 RESID 88 (K): CA 57.696 57.696 58.498 -0.802 RESID 88 (K): CB 32.011 32.011 32.176 -0.165 RESID 88 (K): H 7.843 7.843 7.678 0.165 RESID 89 (L): N 119.955 119.955 121.718 -1.763 RESID 89 (L): HA 4.105 4.105 3.912 0.193 RESID 89 (L): C 178.209 178.209 178.472 -0.263 RESID 89 (L): CA 58.197 58.197 57.915 0.282 RESID 89 (L): CB 41.631 41.631 41.546 0.085 RESID 89 (L): H 8.174 8.174 8.432 -0.258 RESID 90 (N): N 117.013 117.013 116.355 0.658 RESID 90 (N): HA 4.393 4.393 4.369 0.024 RESID 90 (N): C 174.164 174.164 177.698 -3.534 RESID 90 (N): CA 57.166 57.166 56.785 0.381 RESID 90 (N): CB 38.952 38.952 38.140 0.812 RESID 90 (N): H 8.223 8.223 8.207 0.016 RESID 91 (D): N 119.959 119.959 119.223 0.736 RESID 91 (D): HA 4.457 4.457 4.486 -0.029 RESID 91 (D): C 178.804 178.804 177.641 1.163 RESID 91 (D): CA 57.438 57.438 57.234 0.203 RESID 91 (D): CB 40.179 40.179 40.696 -0.517 RESID 91 (D): H 8.043 8.043 7.489 0.554 RESID 92 (A): N 123.900 123.900 122.571 1.329 RESID 92 (A): HA 4.203 4.203 4.277 -0.074 RESID 92 (A): C 178.951 178.951 179.616 -0.665 RESID 92 (A): CA 55.537 55.537 54.967 0.570 RESID 92 (A): CB 18.504 18.504 18.775 -0.271 RESID 92 (A): H 8.256 8.256 7.616 0.640 RESID 93 (V): N 118.228 118.228 119.590 -1.362 RESID 93 (V): HA 3.594 3.594 3.548 0.046 RESID 93 (V): C 178.761 178.761 178.122 0.639 RESID 93 (V): CA 67.157 67.157 66.748 0.409 RESID 93 (V): CB 31.795 31.795 30.422 1.373 RESID 93 (V): H 8.449 8.449 8.677 -0.228 RESID 94 (E): N 120.485 120.485 119.430 1.055 RESID 94 (E): HA 4.045 4.045 3.967 0.078 RESID 94 (E): C 179.347 179.347 179.377 -0.030 RESID 94 (E): CA 59.631 59.631 60.099 -0.468 RESID 94 (E): CB 29.531 29.531 29.535 -0.004 RESID 94 (E): H 8.175 8.175 7.861 0.314 RESID 95 (Y): N 120.806 120.806 119.734 1.072 RESID 95 (Y): HA 4.228 4.228 4.299 -0.071 RESID 95 (Y): C 178.407 178.407 177.628 0.779 RESID 95 (Y): CA 61.561 61.561 61.184 0.377 RESID 95 (Y): CB 38.631 38.631 38.605 0.026 RESID 95 (Y): H 8.197 8.197 7.380 0.817 RESID 96 (V): N 118.584 118.584 119.968 -1.384 RESID 96 (V): HA 3.483 3.483 3.637 -0.154 RESID 96 (V): C 177.752 177.752 178.256 -0.504 RESID 96 (V): CA 66.680 66.680 66.301 0.379 RESID 96 (V): CB 32.022 32.022 30.777 1.245 RESID 96 (V): H 8.525 8.525 8.617 -0.092 RESID 97 (S): N 114.566 114.566 114.891 -0.325 RESID 97 (S): HA 4.080 4.080 4.147 -0.067 RESID 97 (S): C 176.803 176.803 177.102 -0.299 RESID 97 (S): CA 61.800 61.800 62.592 -0.792 RESID 97 (S): CB 63.258 63.258 62.875 0.383 RESID 97 (S): H 8.642 8.642 8.909 -0.267 RESID 98 (G): N 107.586 107.586 107.119 0.467 RESID 98 (G): C 175.553 175.553 175.034 0.519 RESID 98 (G): CA 46.556 46.556 45.782 0.774 RESID 98 (G): H 7.926 7.926 7.596 0.330 RESID 99 (R): N 119.948 119.948 119.814 0.134 RESID 99 (R): HA 4.203 4.203 4.191 0.012 RESID 99 (R): C 177.830 177.830 178.256 -0.426 RESID 99 (R): CA 57.129 57.129 57.367 -0.238 RESID 99 (R): CB 30.212 30.212 31.082 -0.870 RESID 99 (R): H 7.611 7.611 7.432 0.179 RESID 100 (V): N 116.709 116.709 119.340 -2.631 RESID 100 (V): HA 3.940 3.940 3.778 0.162 RESID 100 (V): C 176.381 176.381 176.600 -0.219 RESID 100 (V): CA 63.931 63.931 65.984 -2.053 RESID 100 (V): CB 32.331 32.331 31.948 0.383 RESID 100 (V): H 7.906 7.906 8.319 -0.413 RESID 101 (H): N 117.584 117.584 119.563 -1.979 RESID 101 (H): HA 4.775 4.775 4.344 0.431 RESID 101 (H): C 175.484 175.484 175.802 -0.318 RESID 101 (H): CA 55.862 55.862 58.014 -2.152 RESID 101 (H): CB 29.517 29.517 27.902 1.615 RESID 101 (H): H 8.061 8.061 7.386 0.675 RESID 102 (G): N 109.164 109.164 113.779 -4.615 RESID 102 (G): C 174.121 174.121 173.981 0.140 RESID 102 (G): CA 45.719 45.719 44.972 0.747 RESID 102 (G): H 7.990 7.990 8.175 -0.185 RESID 103 (E): N 120.493 120.493 120.625 -0.132 RESID 103 (E): HA 4.315 4.315 4.658 -0.343 RESID 103 (E): C 176.467 176.467 175.180 1.287 RESID 103 (E): CA 56.451 56.451 54.799 1.652 RESID 103 (E): CB 30.731 30.731 32.806 -2.075 RESID 103 (E): H 8.320 8.320 7.907 0.413 RESID 104 (E): N 122.018 122.018 118.569 3.449 RESID 104 (E): HA 4.263 4.263 4.577 -0.314 RESID 104 (E): C 175.820 175.820 174.965 0.855 RESID 104 (E): CA 56.480 56.480 55.459 1.021 RESID 104 (E): CB 30.654 30.654 31.439 -0.785 RESID 104 (E): H 8.358 8.358 8.423 -0.065 RESID 105 (D): N 122.625 122.625 119.174 3.451 RESID 105 (D): HA 4.898 4.898 5.142 -0.244 RESID 105 (D): CA 51.728 51.728 52.190 -0.462 RESID 105 (D): CB 41.614 41.614 43.221 -1.607 RESID 105 (D): H 8.350 8.350 8.397 -0.047 RESID 106 (P): HA 4.466 4.466 4.644 -0.178 RESID 106 (P): C 177.605 177.605 176.096 1.509 RESID 106 (P): CA 63.921 63.921 62.964 0.958 RESID 106 (P): CB 32.296 32.296 32.836 -0.540 RESID 107 (T): N 111.954 111.954 109.809 2.145 RESID 107 (T): HA 4.281 4.281 4.310 -0.029 RESID 107 (T): C 174.889 174.889 174.426 0.463 RESID 107 (T): CA 62.896 62.896 61.999 0.897 RESID 107 (T): CB 69.593 69.593 70.052 -0.459 RESID 107 (T): H 8.355 8.355 8.446 -0.091 RESID 108 (K): N 123.177 123.177 122.320 0.857 RESID 108 (K): HA 4.355 4.355 4.161 0.194 RESID 108 (K): C 175.406 175.406 175.791 -0.385 RESID 108 (K): CA 56.252 56.252 57.304 -1.052 RESID 108 (K): CB 32.964 32.964 32.769 0.195 RESID 108 (K): H 7.739 7.739 8.244 -0.505 N HA C CA CB H RESID 3 (D): ----- -0.355 -0.136 1.564 -0.824 ----- RESID 4 (A): 0.973 0.006 0.512 0.870 -0.015 -0.106 RESID 5 (G): 1.952 ----- 0.705 0.919 ----- -0.096 RESID 6 (R): 1.024 0.371 1.348 -0.526 0.136 -0.311 RESID 7 (K): 4.892 0.174 -0.434 -0.042 0.418 -0.139 RESID 8 (G): 0.215 ----- -0.770 -0.646 ----- -0.378 RESID 9 (F): -2.336 -0.297 0.051 0.783 0.608 -0.322 RESID 10 (G): -0.292 ----- -0.810 -0.461 ----- -0.165 RESID 11 (E): -0.592 0.084 -4.066 -1.154 0.464 -0.688 RESID 12 (K): 0.768 0.185 -0.428 -0.827 0.316 0.336 RESID 13 (A): -0.828 0.071 -1.593 -0.421 0.461 -0.186 RESID 14 (S): -1.301 -0.047 -0.711 -1.070 0.271 -0.170 RESID 15 (E): -0.167 0.060 -0.366 -0.757 0.395 0.325 RESID 16 (A): -1.700 0.241 -1.213 -1.227 0.565 -0.379 RESID 17 (L): 0.427 0.222 -1.355 -2.098 0.992 0.092 RESID 18 (K): 0.830 0.214 ----- -0.995 0.044 0.233 RESID 19 (P): ----- 0.014 1.092 0.822 -0.182 ----- RESID 20 (D): 1.359 -0.163 1.872 0.633 -1.823 0.137 RESID 21 (S): 0.724 -0.423 1.244 0.990 0.575 -0.291 RESID 22 (Q): -0.370 -0.076 1.941 1.629 -0.081 0.572 RESID 23 (K): 0.044 0.034 -1.395 -0.996 1.026 -0.455 RESID 24 (S): -2.123 0.178 -0.131 -0.404 0.585 -0.626 RESID 25 (Y): 0.164 0.029 0.517 0.176 -0.196 -0.107 RESID 26 (A): 0.139 0.104 -0.903 0.115 0.497 0.415 RESID 27 (E): -0.686 -0.064 0.159 0.437 0.148 0.046 RESID 28 (Q): -0.408 0.197 0.314 0.120 0.859 0.433 RESID 29 (G): 0.910 ----- -1.217 0.767 ----- 0.096 RESID 30 (K): -0.941 0.020 -0.401 0.233 0.124 0.918 RESID 31 (E): 1.514 -0.118 -1.393 0.999 0.411 -0.139 RESID 32 (Y): -1.814 0.085 0.481 -0.504 0.640 0.311 RESID 33 (I): -1.568 0.141 -0.633 -1.980 0.379 0.074 RESID 34 (T): 0.634 0.134 -0.246 -0.042 0.916 0.508 RESID 35 (D): 0.062 0.135 -0.537 -0.195 1.255 -0.209 RESID 36 (K): -2.433 0.081 -0.757 -1.817 -0.419 0.030 RESID 37 (A): -0.215 -0.112 -1.204 0.374 0.279 0.045 RESID 38 (D): -2.524 -0.113 -0.186 -0.063 0.094 0.069 RESID 39 (K): -1.732 0.093 -0.522 -1.413 0.021 0.000 RESID 40 (V): -2.692 0.153 -0.345 -1.518 0.468 -0.192 RESID 41 (A): 1.420 -0.098 0.377 -0.083 0.049 0.604 RESID 42 (G): -0.161 ----- -1.017 0.188 ----- 0.154 RESID 43 (K): 0.149 0.062 -0.336 0.449 0.816 -0.179 RESID 44 (V): -5.502 0.184 -0.221 -0.162 0.198 0.172 RESID 45 (Q): -5.515 0.378 ----- -1.643 1.004 -0.296 RESID 46 (P): ----- -0.095 0.951 1.204 -0.124 ----- RESID 47 (E): 0.567 -0.018 -0.106 -0.692 0.497 0.122 RESID 48 (D): 2.248 -0.160 1.068 0.376 0.287 0.225 RESID 49 (N): -2.888 -0.182 0.859 0.403 -0.568 -0.254 RESID 50 (K): -0.295 -0.126 1.804 0.237 -0.890 0.010 RESID 51 (G): -0.937 ----- 0.717 0.620 ----- -0.052 RESID 52 (V): -1.170 -0.152 -0.741 0.454 0.443 -0.076 RESID 53 (F): -3.179 0.267 -1.516 -2.410 0.827 -0.216 RESID 54 (Q): 1.444 0.135 -1.145 -1.824 1.451 -1.023 RESID 55 (G): 0.885 ----- -0.677 -0.646 ----- 0.368 RESID 56 (V): -1.587 0.422 -0.809 -2.772 0.417 0.238 RESID 57 (H): 2.163 0.007 ----- -1.268 -0.964 0.641 RESID 58 (D): ----- 0.155 -1.808 -2.070 0.985 ----- RESID 59 (S): -0.378 0.258 -0.421 -1.698 0.439 -0.008 RESID 60 (A): 4.434 -0.252 0.546 1.732 0.355 0.629 RESID 61 (E): -2.343 0.196 -0.124 -1.131 0.076 0.445 RESID 62 (K): 7.079 -0.072 1.855 1.133 -0.391 -0.249 RESID 63 (G): 2.122 ----- -0.353 0.235 ----- -0.279 RESID 64 (K): -0.539 0.302 -0.302 -1.691 1.951 -0.489 RESID 65 (D): -2.332 -0.177 1.429 0.525 1.469 -0.021 RESID 66 (N): 1.179 -0.118 1.067 0.377 -2.170 0.802 RESID 67 (A): -2.168 0.029 0.639 1.061 -0.202 -0.016 RESID 68 (E): -1.329 0.237 0.375 -0.716 1.808 -0.291 RESID 69 (G): -4.799 ----- 0.473 0.722 ----- -0.203 RESID 70 (Q): -3.149 -0.185 0.165 1.829 -1.236 0.325 RESID 71 (G): 0.014 ----- -0.909 -0.501 ----- -0.060 RESID 72 (E): 0.463 0.060 0.056 0.340 0.547 0.159 RESID 73 (S): 0.998 0.264 -0.300 -1.034 2.190 0.075 RESID 74 (L): -4.646 0.194 1.160 0.306 0.267 0.159 RESID 75 (A): 0.221 0.010 -1.006 0.269 0.959 -0.132 RESID 76 (D): 0.053 -0.020 0.088 0.162 -0.169 -0.392 RESID 77 (Q): 0.336 -0.031 -0.329 -0.181 0.435 0.154 RESID 78 (A): -0.532 -0.052 -0.556 0.121 0.134 0.009 RESID 79 (R): -1.992 -0.073 -2.453 0.107 -0.197 0.105 RESID 80 (D): 1.438 0.116 0.111 -0.806 -0.513 -0.034 RESID 81 (Y): 0.329 0.133 0.190 0.167 -0.150 0.294 RESID 82 (M): 0.271 0.258 -0.547 0.212 0.378 0.331 RESID 83 (G): 1.170 ----- 1.473 0.066 ----- -0.330 RESID 84 (A): 1.890 0.080 0.958 0.042 0.207 0.285 RESID 85 (A): 0.249 0.075 -0.866 0.421 0.465 0.786 RESID 86 (K): -2.404 -0.034 -0.408 0.438 0.282 0.737 RESID 87 (S): -0.896 0.119 -0.148 0.397 0.325 0.196 RESID 88 (K): -0.287 0.323 -0.491 -0.802 -0.165 0.165 RESID 89 (L): -1.763 0.193 -0.263 0.282 0.085 -0.258 RESID 90 (N): 0.658 0.024 -3.534 0.381 0.812 0.016 RESID 91 (D): 0.736 -0.029 1.163 0.203 -0.517 0.554 RESID 92 (A): 1.329 -0.074 -0.665 0.570 -0.271 0.640 RESID 93 (V): -1.362 0.046 0.639 0.409 1.373 -0.228 RESID 94 (E): 1.055 0.078 -0.030 -0.468 -0.004 0.314 RESID 95 (Y): 1.072 -0.071 0.779 0.377 0.026 0.817 RESID 96 (V): -1.384 -0.154 -0.504 0.379 1.245 -0.092 RESID 97 (S): -0.325 -0.067 -0.299 -0.792 0.383 -0.267 RESID 98 (G): 0.467 ----- 0.519 0.774 ----- 0.330 RESID 99 (R): 0.134 0.012 -0.426 -0.238 -0.870 0.179 RESID 100 (V): -2.631 0.162 -0.219 -2.053 0.383 -0.413 RESID 101 (H): -1.979 0.431 -0.318 -2.152 1.615 0.675 RESID 102 (G): -4.615 ----- 0.140 0.747 ----- -0.185 RESID 103 (E): -0.132 -0.343 1.287 1.652 -2.075 0.413 RESID 104 (E): 3.449 -0.314 0.855 1.021 -0.785 -0.065 RESID 105 (D): 3.451 -0.244 ----- -0.462 -1.607 -0.047 RESID 106 (P): ----- -0.178 1.509 0.958 -0.540 ----- RESID 107 (T): 2.145 -0.029 0.463 0.897 -0.459 -0.091 RESID 108 (K): 0.857 0.194 -0.385 -1.052 0.195 -0.505 DATA CS_STAT_INFO N RMS: 2.046 ppm Count: 101 Average Difference: 0.246 +/- 2.042 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 120 Average Difference: -0.055 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 102 Average Difference: 0.118 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 107 Average Difference: 0.124 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 0.804 ppm Count: 94 Average Difference: -0.212 +/- 0.779 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 101 Average Difference: -0.050 +/- 0.359 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 4.866 -0.320 RESID 2 (S): CA 58.499 58.499 58.130 0.369 RESID 2 (S): CB 64.011 64.011 64.330 -0.319 RESID 3 (D): HA 4.602 4.602 4.658 -0.056 RESID 3 (D): C 176.010 176.010 174.565 1.445 RESID 3 (D): CA 54.736 54.736 53.706 1.030 RESID 3 (D): CB 41.269 41.269 42.038 -0.769 RESID 4 (A): N 123.253 123.253 122.519 0.734 RESID 4 (A): HA 4.326 4.326 4.258 0.068 RESID 4 (A): C 178.097 178.097 177.522 0.575 RESID 4 (A): CA 52.847 52.847 52.107 0.740 RESID 4 (A): CB 19.323 19.323 19.326 -0.003 RESID 4 (A): H 8.095 8.095 8.253 -0.158 RESID 5 (G): N 107.651 107.651 106.048 1.603 RESID 5 (G): C 174.828 174.828 174.858 -0.030 RESID 5 (G): CA 45.448 45.448 45.383 0.065 RESID 5 (G): H 8.167 8.167 8.293 -0.126 RESID 6 (R): N 120.230 120.230 122.419 -2.189 RESID 6 (R): HA 4.349 4.349 4.483 -0.134 RESID 6 (R): C 176.562 176.562 175.936 0.626 RESID 6 (R): CA 56.399 56.399 55.843 0.556 RESID 6 (R): CB 30.831 30.831 31.494 -0.663 RESID 6 (R): H 8.060 8.060 8.406 -0.346 RESID 7 (K): N 121.076 121.076 119.060 2.016 RESID 7 (K): HA 4.257 4.257 4.586 -0.329 RESID 7 (K): C 177.010 177.010 177.719 -0.709 RESID 7 (K): CA 56.920 56.920 55.593 1.327 RESID 7 (K): CB 32.831 32.831 33.463 -0.632 RESID 7 (K): H 8.181 8.181 7.566 0.615 RESID 8 (G): N 108.196 108.196 108.087 0.109 RESID 8 (G): C 174.828 174.828 175.938 -1.110 RESID 8 (G): CA 45.829 45.829 46.560 -0.731 RESID 8 (G): H 8.141 8.141 8.709 -0.568 RESID 9 (F): N 120.374 120.374 122.133 -1.759 RESID 9 (F): HA 4.392 4.392 4.324 0.068 RESID 9 (F): C 176.898 176.898 177.200 -0.302 RESID 9 (F): CA 59.980 59.980 59.175 0.805 RESID 9 (F): CB 39.553 39.553 39.134 0.419 RESID 9 (F): H 8.072 8.072 8.259 -0.187 RESID 10 (G): N 107.944 107.944 107.712 0.232 RESID 10 (G): C 175.441 175.441 175.712 -0.271 RESID 10 (G): CA 46.822 46.822 47.646 -0.824 RESID 10 (G): H 8.431 8.431 8.370 0.061 RESID 11 (E): N 121.098 121.098 122.168 -1.070 RESID 11 (E): HA 4.100 4.100 4.015 0.085 RESID 11 (E): C 175.234 175.234 179.178 -3.944 RESID 11 (E): CA 58.971 58.971 59.812 -0.841 RESID 11 (E): CB 29.898 29.898 29.431 0.467 RESID 11 (E): H 8.003 8.003 8.115 -0.112 RESID 12 (K): N 119.103 119.103 118.098 1.005 RESID 12 (K): HA 4.144 4.144 3.964 0.180 RESID 12 (K): C 178.520 178.520 178.889 -0.369 RESID 12 (K): CA 58.337 58.337 58.330 0.007 RESID 12 (K): CB 32.394 32.394 31.559 0.835 RESID 12 (K): H 7.930 7.930 7.294 0.636 RESID 13 (A): N 121.534 121.534 123.211 -1.677 RESID 13 (A): HA 4.011 4.011 3.822 0.189 RESID 13 (A): C 178.364 178.364 179.434 -1.070 RESID 13 (A): CA 54.728 54.728 55.475 -0.747 RESID 13 (A): CB 18.460 18.460 18.006 0.454 RESID 13 (A): H 8.216 8.216 8.585 -0.369 RESID 14 (S): N 111.263 111.263 112.762 -1.499 RESID 14 (S): HA 4.114 4.114 4.177 -0.063 RESID 14 (S): C 176.148 176.148 176.993 -0.845 RESID 14 (S): CA 61.159 61.159 62.153 -0.994 RESID 14 (S): CB 63.250 63.250 63.020 0.230 RESID 14 (S): H 8.000 8.000 8.151 -0.151 RESID 15 (E): N 119.902 119.902 120.648 -0.746 RESID 15 (E): HA 4.166 4.166 4.148 0.018 RESID 15 (E): C 177.493 177.493 177.891 -0.398 RESID 15 (E): CA 58.013 58.013 58.744 -0.731 RESID 15 (E): CB 29.941 29.941 29.603 0.338 RESID 15 (E): H 7.724 7.724 7.390 0.334 RESID 16 (A): N 120.687 120.687 122.117 -1.430 RESID 16 (A): HA 4.261 4.261 4.284 -0.023 RESID 16 (A): C 177.933 177.933 179.278 -1.345 RESID 16 (A): CA 53.775 53.775 54.665 -0.890 RESID 16 (A): CB 19.544 19.544 19.196 0.348 RESID 16 (A): H 7.726 7.726 8.154 -0.428 RESID 17 (L): N 116.559 116.559 116.037 0.522 RESID 17 (L): HA 4.359 4.359 4.213 0.146 RESID 17 (L): C 176.277 176.277 177.587 -1.310 RESID 17 (L): CA 54.934 54.934 56.835 -1.901 RESID 17 (L): CB 42.564 42.564 41.566 0.997 RESID 17 (L): H 7.634 7.634 7.561 0.073 RESID 18 (K): N 120.269 120.269 119.682 0.587 RESID 18 (K): HA 4.567 4.567 4.249 0.318 RESID 18 (K): CA 54.489 54.489 55.958 -1.469 RESID 18 (K): CB 32.520 32.520 32.251 0.269 RESID 18 (K): H 7.761 7.761 7.560 0.201 RESID 19 (P): HA 4.443 4.443 4.430 0.013 RESID 19 (P): C 176.984 176.984 175.847 1.137 RESID 19 (P): CA 63.833 63.833 63.152 0.681 RESID 19 (P): CB 32.247 32.247 32.301 -0.054 RESID 20 (D): N 119.103 119.103 117.723 1.380 RESID 20 (D): HA 4.602 4.602 4.571 0.031 RESID 20 (D): C 176.639 176.639 177.442 -0.803 RESID 20 (D): CA 54.497 54.497 54.313 0.184 RESID 20 (D): CB 41.231 41.231 40.559 0.673 RESID 20 (D): H 8.383 8.383 8.401 -0.018 RESID 21 (S): N 115.970 115.970 116.485 -0.515 RESID 21 (S): HA 4.376 4.376 3.978 0.398 RESID 21 (S): C 174.889 174.889 174.885 0.004 RESID 21 (S): CA 59.093 59.093 60.343 -1.250 RESID 21 (S): CB 63.860 63.860 62.326 1.534 RESID 21 (S): H 8.054 8.054 8.438 -0.384 RESID 22 (Q): N 120.766 120.766 121.134 -0.368 RESID 22 (Q): HA 4.278 4.278 4.299 -0.021 RESID 22 (Q): C 175.984 175.984 175.221 0.763 RESID 22 (Q): CA 56.739 56.739 56.358 0.381 RESID 22 (Q): CB 29.191 29.191 29.600 -0.409 RESID 22 (Q): H 8.452 8.452 8.172 0.280 RESID 23 (K): N 120.410 120.410 119.469 0.941 RESID 23 (K): HA 4.337 4.337 4.113 0.224 RESID 23 (K): C 176.191 176.191 177.671 -1.480 RESID 23 (K): CA 56.208 56.208 57.393 -1.185 RESID 23 (K): CB 33.736 33.736 32.082 1.654 RESID 23 (K): H 7.935 7.935 8.411 -0.476 RESID 24 (S): N 117.302 117.302 119.993 -2.691 RESID 24 (S): HA 4.492 4.492 4.428 0.064 RESID 24 (S): C 175.717 175.717 175.831 -0.114 RESID 24 (S): CA 58.145 58.145 59.147 -1.002 RESID 24 (S): CB 63.815 63.815 63.186 0.629 RESID 24 (S): H 8.365 8.365 9.079 -0.714 RESID 25 (Y): N 121.904 121.904 121.748 0.156 RESID 25 (Y): HA 4.382 4.382 4.130 0.252 RESID 25 (Y): C 177.752 177.752 177.159 0.593 RESID 25 (Y): CA 60.945 60.945 59.914 1.031 RESID 25 (Y): CB 37.821 37.821 37.633 0.188 RESID 25 (Y): H 8.205 8.205 8.311 -0.106 RESID 26 (A): N 121.123 121.123 121.112 0.011 RESID 26 (A): HA 4.057 4.057 3.919 0.138 RESID 26 (A): C 179.037 179.037 179.956 -0.919 RESID 26 (A): CA 55.537 55.537 55.412 0.125 RESID 26 (A): CB 18.474 18.474 18.107 0.367 RESID 26 (A): H 8.233 8.233 7.835 0.398 RESID 27 (E): N 117.313 117.313 118.232 -0.919 RESID 27 (E): HA 4.017 4.017 4.060 -0.043 RESID 27 (E): C 179.166 179.166 179.000 0.166 RESID 27 (E): CA 59.478 59.478 59.106 0.372 RESID 27 (E): CB 29.866 29.866 29.656 0.210 RESID 27 (E): H 7.922 7.922 7.934 -0.012 RESID 28 (Q): N 118.602 118.602 119.050 -0.448 RESID 28 (Q): HA 4.188 4.188 3.904 0.284 RESID 28 (Q): C 179.132 179.132 178.853 0.279 RESID 28 (Q): CA 58.845 58.845 58.743 0.102 RESID 28 (Q): CB 29.382 29.382 28.480 0.902 RESID 28 (Q): H 8.179 8.179 7.686 0.493 RESID 29 (G): N 107.984 107.984 106.932 1.052 RESID 29 (G): C 174.518 174.518 175.653 -1.135 RESID 29 (G): CA 47.586 47.586 46.680 0.906 RESID 29 (G): H 8.804 8.804 8.527 0.277 RESID 30 (K): N 121.339 121.339 122.219 -0.880 RESID 30 (K): HA 3.961 3.961 3.858 0.103 RESID 30 (K): C 178.925 178.925 178.753 0.172 RESID 30 (K): CA 60.400 60.400 59.915 0.485 RESID 30 (K): CB 32.427 32.427 32.312 0.115 RESID 30 (K): H 8.406 8.406 7.378 1.028 RESID 31 (E): N 119.880 119.880 119.067 0.813 RESID 31 (E): HA 4.040 4.040 4.064 -0.024 RESID 31 (E): C 177.761 177.761 178.645 -0.884 RESID 31 (E): CA 59.531 59.531 58.433 1.098 RESID 31 (E): CB 29.531 29.531 29.117 0.414 RESID 31 (E): H 8.090 8.090 8.153 -0.063 RESID 32 (Y): N 119.786 119.786 120.611 -0.825 RESID 32 (Y): HA 4.271 4.271 4.114 0.157 RESID 32 (Y): C 178.054 178.054 177.736 0.318 RESID 32 (Y): CA 61.720 61.720 62.017 -0.297 RESID 32 (Y): CB 38.931 38.931 38.468 0.463 RESID 32 (Y): H 8.052 8.052 7.652 0.400 RESID 33 (I): N 116.856 116.856 118.395 -1.539 RESID 33 (I): HA 3.792 3.792 3.620 0.172 RESID 33 (I): C 177.519 177.519 178.129 -0.610 RESID 33 (I): CA 64.019 64.019 65.990 -1.971 RESID 33 (I): CB 38.111 38.111 37.698 0.413 RESID 33 (I): H 8.249 8.249 8.182 0.067 RESID 34 (T): N 114.203 114.203 113.527 0.676 RESID 34 (T): HA 3.934 3.934 3.786 0.148 RESID 34 (T): C 176.579 176.579 176.777 -0.198 RESID 34 (T): CA 66.459 66.459 66.567 -0.108 RESID 34 (T): CB 68.845 68.845 67.871 0.974 RESID 34 (T): H 8.254 8.254 7.711 0.543 RESID 35 (D): N 121.116 121.116 120.798 0.318 RESID 35 (D): HA 4.496 4.496 4.299 0.197 RESID 35 (D): C 177.933 177.933 178.220 -0.287 RESID 35 (D): CA 57.062 57.062 57.678 -0.616 RESID 35 (D): CB 41.828 41.828 40.722 1.106 RESID 35 (D): H 7.880 7.880 8.036 -0.156 RESID 36 (K): N 116.457 116.457 118.814 -2.357 RESID 36 (K): HA 4.157 4.157 4.062 0.095 RESID 36 (K): C 177.968 177.968 178.651 -0.683 RESID 36 (K): CA 56.871 56.871 58.600 -1.729 RESID 36 (K): CB 31.913 31.913 32.313 -0.400 RESID 36 (K): H 7.677 7.677 7.606 0.071 RESID 37 (A): N 121.588 121.588 121.745 -0.157 RESID 37 (A): HA 4.005 4.005 4.117 -0.112 RESID 37 (A): C 178.795 178.795 180.024 -1.229 RESID 37 (A): CA 55.331 55.331 54.876 0.456 RESID 37 (A): CB 18.474 18.474 18.251 0.223 RESID 37 (A): H 8.296 8.296 8.255 0.041 RESID 38 (D): N 116.490 116.490 118.757 -2.267 RESID 38 (D): HA 4.409 4.409 4.461 -0.052 RESID 38 (D): C 178.347 178.347 178.502 -0.155 RESID 38 (D): CA 56.729 56.729 57.764 -1.035 RESID 38 (D): CB 41.048 41.048 41.133 -0.085 RESID 38 (D): H 8.046 8.046 8.119 -0.073 RESID 39 (K): N 118.627 118.627 120.609 -1.982 RESID 39 (K): HA 4.148 4.148 4.063 0.085 RESID 39 (K): C 178.588 178.588 178.871 -0.283 RESID 39 (K): CA 58.226 58.226 59.697 -1.471 RESID 39 (K): CB 32.657 32.657 32.590 0.067 RESID 39 (K): H 7.757 7.757 7.654 0.103 RESID 40 (V): N 116.146 116.146 118.730 -2.584 RESID 40 (V): HA 3.909 3.909 3.721 0.188 RESID 40 (V): C 176.683 176.683 176.706 -0.023 RESID 40 (V): CA 64.408 64.408 65.579 -1.171 RESID 40 (V): CB 32.334 32.334 31.758 0.577 RESID 40 (V): H 7.792 7.792 8.005 -0.213 RESID 41 (A): N 122.561 122.561 120.688 1.873 RESID 41 (A): HA 4.123 4.123 4.250 -0.127 RESID 41 (A): C 179.106 179.106 180.070 -0.964 RESID 41 (A): CA 54.529 54.529 54.423 0.106 RESID 41 (A): CB 18.601 18.601 18.901 -0.301 RESID 41 (A): H 8.094 8.094 7.463 0.631 RESID 42 (G): N 105.072 105.072 106.976 -1.904 RESID 42 (G): C 174.941 174.941 175.990 -1.049 RESID 42 (G): CA 46.027 46.027 46.770 -0.744 RESID 42 (G): H 8.044 8.044 8.352 -0.308 RESID 43 (K): N 119.123 119.123 119.139 -0.016 RESID 43 (K): HA 4.341 4.341 4.102 0.239 RESID 43 (K): C 176.631 176.631 177.185 -0.554 RESID 43 (K): CA 56.797 56.797 56.556 0.241 RESID 43 (K): CB 33.396 33.396 32.320 1.076 RESID 43 (K): H 7.834 7.834 8.051 -0.217 RESID 44 (V): N 116.413 116.413 120.626 -4.213 RESID 44 (V): HA 4.146 4.146 3.886 0.260 RESID 44 (V): C 175.018 175.018 175.390 -0.372 RESID 44 (V): CA 62.331 62.331 63.236 -0.905 RESID 44 (V): CB 32.641 32.641 32.174 0.467 RESID 44 (V): H 7.650 7.650 7.512 0.138 RESID 45 (Q): N 122.078 122.078 125.978 -3.900 RESID 45 (Q): HA 4.659 4.659 4.707 -0.048 RESID 45 (Q): CA 53.664 53.664 53.339 0.325 RESID 45 (Q): CB 29.329 29.329 28.058 1.271 RESID 45 (Q): H 8.154 8.154 8.462 -0.308 RESID 46 (P): HA 4.433 4.433 4.555 -0.122 RESID 46 (P): C 177.329 177.329 176.638 0.691 RESID 46 (P): CA 63.754 63.754 62.680 1.074 RESID 46 (P): CB 32.231 32.231 32.643 -0.412 RESID 47 (E): N 119.456 119.456 118.406 1.050 RESID 47 (E): HA 4.211 4.211 4.013 0.198 RESID 47 (E): C 176.484 176.484 176.144 0.340 RESID 47 (E): CA 57.468 57.468 58.274 -0.806 RESID 47 (E): CB 30.329 30.329 29.397 0.932 RESID 47 (E): H 8.491 8.491 8.380 0.111 RESID 48 (D): N 119.108 119.108 117.164 1.944 RESID 48 (D): HA 4.585 4.585 4.356 0.229 RESID 48 (D): C 175.863 175.863 175.759 0.104 RESID 48 (D): CA 54.579 54.579 54.566 0.013 RESID 48 (D): CB 41.131 41.131 39.884 1.247 RESID 48 (D): H 8.137 8.137 8.421 -0.284 RESID 49 (N): N 117.714 117.714 115.580 2.134 RESID 49 (N): HA 4.665 4.665 4.259 0.406 RESID 49 (N): C 174.975 174.975 174.234 0.741 RESID 49 (N): CA 53.728 53.728 54.583 -0.855 RESID 49 (N): CB 39.131 39.131 38.854 0.277 RESID 49 (N): H 8.173 8.173 8.275 -0.102 RESID 50 (K): N 120.215 120.215 119.803 0.412 RESID 50 (K): HA 4.308 4.308 4.468 -0.160 RESID 50 (K): C 176.950 176.950 175.221 1.729 RESID 50 (K): CA 56.828 56.828 55.114 1.714 RESID 50 (K): CB 33.031 33.031 35.276 -2.245 RESID 50 (K): H 8.098 8.098 8.313 -0.215 RESID 51 (G): N 109.286 109.286 108.501 0.785 RESID 51 (G): C 175.251 175.251 174.146 1.105 RESID 51 (G): CA 45.913 45.913 44.647 1.266 RESID 51 (G): H 8.295 8.295 8.182 0.113 RESID 52 (V): N 119.528 119.528 122.640 -3.112 RESID 52 (V): HA 3.864 3.864 3.909 -0.045 RESID 52 (V): C 176.372 176.372 175.871 0.501 RESID 52 (V): CA 64.346 64.346 64.869 -0.523 RESID 52 (V): CB 32.230 32.230 31.976 0.254 RESID 52 (V): H 7.940 7.940 8.466 -0.526 RESID 53 (F): N 118.265 118.265 118.925 -0.660 RESID 53 (F): HA 4.593 4.593 4.762 -0.169 RESID 53 (F): C 176.441 176.441 177.752 -1.311 RESID 53 (F): CA 58.676 58.676 59.691 -1.016 RESID 53 (F): CB 38.635 38.635 39.343 -0.709 RESID 53 (F): H 8.046 8.046 7.825 0.221 RESID 54 (Q): N 119.441 119.441 120.088 -0.647 RESID 54 (Q): HA 4.171 4.171 4.143 0.028 RESID 54 (Q): C 177.166 177.166 178.472 -1.306 RESID 54 (Q): CA 57.549 57.549 59.367 -1.818 RESID 54 (Q): CB 29.499 29.499 28.259 1.240 RESID 54 (Q): H 7.978 7.978 8.847 -0.869 RESID 55 (G): N 107.822 107.822 106.613 1.209 RESID 55 (G): C 175.294 175.294 175.753 -0.459 RESID 55 (G): CA 46.188 46.188 46.552 -0.364 RESID 55 (G): H 8.120 8.120 8.190 -0.070 RESID 56 (V): N 119.174 119.174 120.170 -0.996 RESID 56 (V): HA 3.972 3.972 3.576 0.396 RESID 56 (V): C 176.527 176.527 176.325 0.202 RESID 56 (V): CA 64.004 64.004 65.712 -1.708 RESID 56 (V): CB 32.192 32.192 31.496 0.696 RESID 56 (V): H 7.774 7.774 7.645 0.129 RESID 57 (H): N 119.221 119.221 116.656 2.565 RESID 57 (H): HA 4.542 4.542 4.524 0.018 RESID 57 (H): CA 56.973 56.973 58.319 -1.346 RESID 57 (H): CB 29.608 29.608 31.097 -1.489 RESID 57 (H): H 8.201 8.201 7.470 0.731 RESID 58 (D): HA 4.580 4.580 4.411 0.169 RESID 58 (D): C 177.097 177.097 177.953 -0.856 RESID 58 (D): CA 55.021 55.021 56.991 -1.970 RESID 58 (D): CB 41.236 41.236 40.114 1.122 RESID 59 (S): N 116.347 116.347 115.003 1.344 RESID 59 (S): HA 4.372 4.372 4.329 0.043 RESID 59 (S): C 175.087 175.087 175.448 -0.361 RESID 59 (S): CA 59.207 59.207 60.499 -1.292 RESID 59 (S): CB 63.780 63.780 63.277 0.503 RESID 59 (S): H 8.134 8.134 8.032 0.102 RESID 60 (A): N 125.097 125.097 122.403 2.694 RESID 60 (A): HA 4.253 4.253 4.028 0.225 RESID 60 (A): C 178.192 178.192 178.362 -0.170 RESID 60 (A): CA 53.561 53.561 54.402 -0.841 RESID 60 (A): CB 19.078 19.078 18.918 0.160 RESID 60 (A): H 8.203 8.203 7.486 0.717 RESID 61 (E): N 118.432 118.432 115.059 3.373 RESID 61 (E): HA 4.200 4.200 4.334 -0.134 RESID 61 (E): C 177.036 177.036 177.197 -0.161 RESID 61 (E): CA 57.224 57.224 55.925 1.299 RESID 61 (E): CB 30.228 30.228 30.992 -0.764 RESID 61 (E): H 8.095 8.095 8.012 0.083 RESID 62 (K): N 120.770 120.770 121.660 -0.890 RESID 62 (K): HA 4.297 4.297 4.328 -0.031 RESID 62 (K): C 177.450 177.450 178.369 -0.919 RESID 62 (K): CA 56.826 56.826 55.600 1.226 RESID 62 (K): CB 32.943 32.943 33.495 -0.552 RESID 62 (K): H 7.969 7.969 8.070 -0.101 RESID 63 (G): N 108.912 108.912 108.817 0.095 RESID 63 (G): C 174.432 174.432 173.943 0.489 RESID 63 (G): CA 45.751 45.751 45.853 -0.103 RESID 63 (G): H 8.287 8.287 8.638 -0.351 RESID 64 (K): N 120.529 120.529 118.315 2.214 RESID 64 (K): HA 4.298 4.298 4.088 0.210 RESID 64 (K): C 176.622 176.622 175.490 1.132 RESID 64 (K): CA 56.731 56.731 57.251 -0.520 RESID 64 (K): CB 33.117 33.117 32.144 0.973 RESID 64 (K): H 8.019 8.019 7.636 0.383 RESID 65 (D): N 120.673 120.673 116.640 4.033 RESID 65 (D): HA 4.580 4.580 4.254 0.326 RESID 65 (D): C 176.226 176.226 176.782 -0.556 RESID 65 (D): CA 54.783 54.783 54.882 -0.099 RESID 65 (D): CB 41.172 41.172 39.813 1.359 RESID 65 (D): H 8.296 8.296 8.727 -0.431 RESID 66 (N): N 118.902 118.902 116.032 2.870 RESID 66 (N): HA 4.690 4.690 4.271 0.419 RESID 66 (N): C 175.217 175.217 174.854 0.363 RESID 66 (N): CA 53.475 53.475 55.510 -2.035 RESID 66 (N): CB 39.117 39.117 37.742 1.375 RESID 66 (N): H 8.212 8.212 8.351 -0.139 RESID 67 (A): N 124.149 124.149 120.984 3.165 RESID 67 (A): HA 4.300 4.300 4.077 0.223 RESID 67 (A): C 177.890 177.890 176.327 1.563 RESID 67 (A): CA 53.053 53.053 53.615 -0.562 RESID 67 (A): CB 19.427 19.427 17.725 1.702 RESID 67 (A): H 8.212 8.212 8.184 0.028 RESID 68 (E): N 119.216 119.216 116.633 2.583 RESID 68 (E): HA 4.271 4.271 4.314 -0.043 RESID 68 (E): C 177.243 177.243 175.964 1.279 RESID 68 (E): CA 56.797 56.797 55.961 0.836 RESID 68 (E): CB 30.159 30.159 29.798 0.361 RESID 68 (E): H 8.286 8.286 8.239 0.047 RESID 69 (G): N 109.637 109.637 108.396 1.241 RESID 69 (G): C 174.371 174.371 173.016 1.355 RESID 69 (G): CA 45.634 45.634 44.970 0.664 RESID 69 (G): H 8.293 8.293 8.180 0.113 RESID 70 (Q): N 119.629 119.629 121.990 -2.361 RESID 70 (Q): HA 4.393 4.393 4.640 -0.247 RESID 70 (Q): C 176.502 176.502 175.495 1.007 RESID 70 (Q): CA 56.046 56.046 55.569 0.477 RESID 70 (Q): CB 29.627 29.627 31.055 -1.429 RESID 70 (Q): H 8.201 8.201 8.424 -0.223 RESID 71 (G): N 109.977 109.977 109.211 0.766 RESID 71 (G): C 173.992 173.992 173.491 0.501 RESID 71 (G): CA 45.634 45.634 44.488 1.146 RESID 71 (G): H 8.424 8.424 7.889 0.535 RESID 72 (E): N 120.532 120.532 120.629 -0.097 RESID 72 (E): HA 4.411 4.411 4.367 0.044 RESID 72 (E): C 176.639 176.639 175.824 0.815 RESID 72 (E): CA 56.618 56.618 56.897 -0.279 RESID 72 (E): CB 30.731 30.731 30.455 0.276 RESID 72 (E): H 8.244 8.244 8.581 -0.337 RESID 73 (S): N 117.827 117.827 116.055 1.772 RESID 73 (S): HA 4.589 4.589 4.744 -0.155 RESID 73 (S): C 175.475 175.475 174.748 0.727 RESID 73 (S): CA 58.064 58.064 57.547 0.517 RESID 73 (S): CB 64.761 64.761 64.326 0.435 RESID 73 (S): H 8.689 8.689 8.468 0.221 RESID 74 (L): N 124.414 124.414 126.836 -2.422 RESID 74 (L): HA 4.201 4.201 4.023 0.178 RESID 74 (L): C 178.735 178.735 177.927 0.808 RESID 74 (L): CA 57.895 57.895 57.115 0.780 RESID 74 (L): CB 41.934 41.934 41.824 0.110 RESID 74 (L): H 8.514 8.514 8.513 0.001 RESID 75 (A): N 120.291 120.291 120.295 -0.004 RESID 75 (A): HA 3.990 3.990 3.963 0.027 RESID 75 (A): C 179.046 179.046 179.980 -0.934 RESID 75 (A): CA 55.267 55.267 54.955 0.312 RESID 75 (A): CB 18.594 18.594 17.676 0.918 RESID 75 (A): H 8.160 8.160 8.268 -0.108 RESID 76 (D): N 117.288 117.288 117.659 -0.371 RESID 76 (D): HA 4.406 4.406 4.481 -0.075 RESID 76 (D): C 178.476 178.476 178.624 -0.148 RESID 76 (D): CA 57.133 57.133 56.932 0.201 RESID 76 (D): CB 40.652 40.652 40.927 -0.275 RESID 76 (D): H 7.773 7.773 8.168 -0.395 RESID 77 (Q): N 119.454 119.454 119.053 0.401 RESID 77 (Q): HA 4.162 4.162 4.179 -0.017 RESID 77 (Q): C 178.037 178.037 178.354 -0.317 RESID 77 (Q): CA 58.381 58.381 58.545 -0.164 RESID 77 (Q): CB 29.480 29.480 29.055 0.425 RESID 77 (Q): H 7.994 7.994 7.817 0.177 RESID 78 (A): N 121.577 121.577 122.068 -0.491 RESID 78 (A): HA 4.149 4.149 4.164 -0.015 RESID 78 (A): C 178.977 178.977 179.451 -0.474 RESID 78 (A): CA 55.131 55.131 54.969 0.162 RESID 78 (A): CB 18.655 18.655 18.474 0.181 RESID 78 (A): H 8.498 8.498 8.437 0.061 RESID 79 (R): N 117.138 117.138 119.357 -2.219 RESID 79 (R): HA 4.012 4.012 3.932 0.080 RESID 79 (R): C 175.449 175.449 177.788 -2.339 RESID 79 (R): CA 59.503 59.503 59.235 0.268 RESID 79 (R): CB 30.146 30.146 30.099 0.047 RESID 79 (R): H 8.101 8.101 7.892 0.209 RESID 80 (D): N 120.784 120.784 119.398 1.386 RESID 80 (D): HA 4.513 4.513 4.349 0.164 RESID 80 (D): C 178.882 178.882 178.622 0.260 RESID 80 (D): CA 56.876 56.876 57.770 -0.894 RESID 80 (D): CB 40.328 40.328 41.023 -0.695 RESID 80 (D): H 8.000 8.000 7.941 0.059 RESID 81 (Y): N 120.298 120.298 120.749 -0.451 RESID 81 (Y): HA 4.431 4.431 4.256 0.175 RESID 81 (Y): C 177.855 177.855 177.846 0.009 RESID 81 (Y): CA 60.834 60.834 60.594 0.240 RESID 81 (Y): CB 38.478 38.478 38.528 -0.050 RESID 81 (Y): H 8.127 8.127 7.779 0.348 RESID 82 (M): N 118.452 118.452 117.924 0.528 RESID 82 (M): HA 4.239 4.239 3.922 0.317 RESID 82 (M): C 178.175 178.175 178.751 -0.576 RESID 82 (M): CA 58.757 58.757 58.565 0.192 RESID 82 (M): CB 32.631 32.631 32.175 0.456 RESID 82 (M): H 8.382 8.382 7.989 0.393 RESID 83 (G): N 106.740 106.740 105.621 1.119 RESID 83 (G): C 176.717 176.717 175.149 1.568 RESID 83 (G): CA 47.331 47.331 47.168 0.163 RESID 83 (G): H 8.308 8.308 8.549 -0.241 RESID 84 (A): N 125.357 125.357 123.965 1.392 RESID 84 (A): HA 4.287 4.287 4.027 0.260 RESID 84 (A): C 180.149 180.149 179.316 0.833 RESID 84 (A): CA 54.648 54.648 55.020 -0.372 RESID 84 (A): CB 18.541 18.541 18.176 0.365 RESID 84 (A): H 7.905 7.905 7.638 0.267 RESID 85 (A): N 121.332 121.332 120.976 0.356 RESID 85 (A): HA 4.025 4.025 3.885 0.140 RESID 85 (A): C 178.847 178.847 179.782 -0.935 RESID 85 (A): CA 55.283 55.283 54.994 0.289 RESID 85 (A): CB 18.487 18.487 17.941 0.546 RESID 85 (A): H 8.341 8.341 7.569 0.772 RESID 86 (K): N 116.980 116.980 118.499 -1.519 RESID 86 (K): HA 3.872 3.872 3.870 0.002 RESID 86 (K): C 178.485 178.485 179.008 -0.523 RESID 86 (K): CA 60.193 60.193 58.864 1.329 RESID 86 (K): CB 32.331 32.331 31.436 0.895 RESID 86 (K): H 8.360 8.360 7.437 0.923 RESID 87 (S): N 113.632 113.632 114.841 -1.209 RESID 87 (S): HA 4.299 4.299 4.168 0.131 RESID 87 (S): C 176.467 176.467 176.769 -0.302 RESID 87 (S): CA 61.614 61.614 61.668 -0.054 RESID 87 (S): CB 63.064 63.064 62.964 0.100 RESID 87 (S): H 7.863 7.863 7.768 0.095 RESID 88 (K): N 120.925 120.925 120.908 0.017 RESID 88 (K): HA 4.345 4.345 4.066 0.279 RESID 88 (K): C 178.502 178.502 179.242 -0.740 RESID 88 (K): CA 57.696 57.696 58.485 -0.789 RESID 88 (K): CB 32.011 32.011 32.038 -0.027 RESID 88 (K): H 7.843 7.843 7.674 0.169 RESID 89 (L): N 119.955 119.955 121.571 -1.616 RESID 89 (L): HA 4.105 4.105 3.870 0.235 RESID 89 (L): C 178.209 178.209 178.499 -0.290 RESID 89 (L): CA 58.197 58.197 58.566 -0.369 RESID 89 (L): CB 41.631 41.631 41.849 -0.218 RESID 89 (L): H 8.174 8.174 8.540 -0.366 RESID 90 (N): N 117.013 117.013 116.668 0.345 RESID 90 (N): HA 4.393 4.393 4.390 0.003 RESID 90 (N): C 174.164 174.164 178.046 -3.882 RESID 90 (N): CA 57.166 57.166 56.275 0.891 RESID 90 (N): CB 38.952 38.952 38.119 0.833 RESID 90 (N): H 8.223 8.223 8.008 0.215 RESID 91 (D): N 119.959 119.959 120.096 -0.137 RESID 91 (D): HA 4.457 4.457 4.556 -0.099 RESID 91 (D): C 178.804 178.804 177.934 0.870 RESID 91 (D): CA 57.438 57.438 57.003 0.435 RESID 91 (D): CB 40.179 40.179 41.020 -0.841 RESID 91 (D): H 8.043 8.043 7.727 0.316 RESID 92 (A): N 123.900 123.900 123.114 0.786 RESID 92 (A): HA 4.203 4.203 4.251 -0.048 RESID 92 (A): C 178.951 178.951 179.631 -0.680 RESID 92 (A): CA 55.537 55.537 54.975 0.562 RESID 92 (A): CB 18.504 18.504 18.808 -0.304 RESID 92 (A): H 8.256 8.256 7.837 0.419 RESID 93 (V): N 118.228 118.228 119.539 -1.311 RESID 93 (V): HA 3.594 3.594 3.454 0.140 RESID 93 (V): C 178.761 178.761 177.988 0.773 RESID 93 (V): CA 67.157 67.157 67.400 -0.243 RESID 93 (V): CB 31.795 31.795 31.297 0.498 RESID 93 (V): H 8.449 8.449 8.820 -0.371 RESID 94 (E): N 120.485 120.485 119.174 1.311 RESID 94 (E): HA 4.045 4.045 3.965 0.080 RESID 94 (E): C 179.347 179.347 179.260 0.087 RESID 94 (E): CA 59.631 59.631 59.944 -0.313 RESID 94 (E): CB 29.531 29.531 29.446 0.085 RESID 94 (E): H 8.175 8.175 7.835 0.340 RESID 95 (Y): N 120.806 120.806 120.006 0.800 RESID 95 (Y): HA 4.228 4.228 4.300 -0.072 RESID 95 (Y): C 178.407 178.407 177.743 0.664 RESID 95 (Y): CA 61.561 61.561 61.020 0.541 RESID 95 (Y): CB 38.631 38.631 38.697 -0.066 RESID 95 (Y): H 8.197 8.197 7.409 0.788 RESID 96 (V): N 118.584 118.584 119.577 -0.993 RESID 96 (V): HA 3.483 3.483 3.528 -0.045 RESID 96 (V): C 177.752 177.752 177.890 -0.138 RESID 96 (V): CA 66.680 66.680 67.188 -0.508 RESID 96 (V): CB 32.022 32.022 31.513 0.509 RESID 96 (V): H 8.525 8.525 8.606 -0.081 RESID 97 (S): N 114.566 114.566 114.635 -0.069 RESID 97 (S): HA 4.080 4.080 4.098 -0.018 RESID 97 (S): C 176.803 176.803 176.688 0.115 RESID 97 (S): CA 61.800 61.800 61.552 0.248 RESID 97 (S): CB 63.258 63.258 62.890 0.368 RESID 97 (S): H 8.642 8.642 8.789 -0.147 RESID 98 (G): N 107.586 107.586 106.922 0.664 RESID 98 (G): C 175.553 175.553 174.969 0.584 RESID 98 (G): CA 46.556 46.556 45.831 0.724 RESID 98 (G): H 7.926 7.926 7.604 0.322 RESID 99 (R): N 119.948 119.948 119.107 0.841 RESID 99 (R): HA 4.203 4.203 4.250 -0.047 RESID 99 (R): C 177.830 177.830 178.154 -0.324 RESID 99 (R): CA 57.129 57.129 57.171 -0.042 RESID 99 (R): CB 30.212 30.212 30.514 -0.302 RESID 99 (R): H 7.611 7.611 7.421 0.190 RESID 100 (V): N 116.709 116.709 118.366 -1.657 RESID 100 (V): HA 3.940 3.940 3.822 0.118 RESID 100 (V): C 176.381 176.381 176.206 0.175 RESID 100 (V): CA 63.931 63.931 64.320 -0.390 RESID 100 (V): CB 32.331 32.331 31.807 0.524 RESID 100 (V): H 7.906 7.906 8.197 -0.291 RESID 101 (H): N 117.584 117.584 117.965 -0.381 RESID 101 (H): HA 4.775 4.775 4.257 0.518 RESID 101 (H): C 175.484 175.484 174.503 0.981 RESID 101 (H): CA 55.862 55.862 57.070 -1.208 RESID 101 (H): CB 29.517 29.517 29.511 0.006 RESID 101 (H): H 8.061 8.061 7.904 0.157 RESID 102 (G): N 109.164 109.164 110.004 -0.840 RESID 102 (G): C 174.121 174.121 172.836 1.285 RESID 102 (G): CA 45.719 45.719 44.536 1.183 RESID 102 (G): H 7.990 7.990 7.577 0.413 RESID 103 (E): N 120.493 120.493 120.493 0.000 RESID 103 (E): HA 4.315 4.315 4.431 -0.116 RESID 103 (E): C 176.467 176.467 175.105 1.362 RESID 103 (E): CA 56.451 56.451 55.875 0.576 RESID 103 (E): CB 30.731 30.731 30.922 -0.191 RESID 103 (E): H 8.320 8.320 7.868 0.452 RESID 104 (E): N 122.018 122.018 121.065 0.953 RESID 104 (E): HA 4.263 4.263 4.770 -0.507 RESID 104 (E): C 175.820 175.820 174.931 0.889 RESID 104 (E): CA 56.480 56.480 55.625 0.855 RESID 104 (E): CB 30.654 30.654 32.135 -1.481 RESID 104 (E): H 8.358 8.358 8.483 -0.125 RESID 105 (D): N 122.625 122.625 121.333 1.292 RESID 105 (D): HA 4.898 4.898 4.790 0.108 RESID 105 (D): CA 51.728 51.728 53.368 -1.640 RESID 105 (D): CB 41.614 41.614 41.934 -0.320 RESID 105 (D): H 8.350 8.350 8.517 -0.167 RESID 106 (P): HA 4.466 4.466 4.727 -0.261 RESID 106 (P): C 177.605 177.605 176.431 1.174 RESID 106 (P): CA 63.921 63.921 63.002 0.919 RESID 106 (P): CB 32.296 32.296 32.889 -0.593 RESID 107 (T): N 111.954 111.954 111.226 0.728 RESID 107 (T): HA 4.281 4.281 4.639 -0.358 RESID 107 (T): C 174.889 174.889 172.773 2.116 RESID 107 (T): CA 62.896 62.896 61.449 1.447 RESID 107 (T): CB 69.593 69.593 69.716 -0.123 RESID 107 (T): H 8.355 8.355 8.550 -0.195 RESID 108 (K): N 123.177 123.177 120.944 2.233 RESID 108 (K): HA 4.355 4.355 4.994 -0.639 RESID 108 (K): C 175.406 175.406 175.660 -0.254 RESID 108 (K): CA 56.252 56.252 55.220 1.032 RESID 108 (K): CB 32.964 32.964 33.561 -0.597 RESID 108 (K): H 7.739 7.739 8.641 -0.902 N HA C CA CB H RESID 3 (D): ----- -0.056 1.445 1.030 -0.769 ----- RESID 4 (A): 0.734 0.068 0.575 0.740 -0.003 -0.158 RESID 5 (G): 1.603 ----- -0.030 0.065 ----- -0.126 RESID 6 (R): -2.189 -0.134 0.626 0.556 -0.663 -0.346 RESID 7 (K): 2.016 -0.329 -0.709 1.327 -0.632 0.615 RESID 8 (G): 0.109 ----- -1.110 -0.731 ----- -0.568 RESID 9 (F): -1.759 0.068 -0.302 0.805 0.419 -0.187 RESID 10 (G): 0.232 ----- -0.271 -0.824 ----- 0.061 RESID 11 (E): -1.070 0.085 -3.944 -0.841 0.467 -0.112 RESID 12 (K): 1.005 0.180 -0.369 0.007 0.835 0.636 RESID 13 (A): -1.677 0.189 -1.070 -0.747 0.454 -0.369 RESID 14 (S): -1.499 -0.063 -0.845 -0.994 0.230 -0.151 RESID 15 (E): -0.746 0.018 -0.398 -0.731 0.338 0.334 RESID 16 (A): -1.430 -0.023 -1.345 -0.890 0.348 -0.428 RESID 17 (L): 0.522 0.146 -1.310 -1.901 0.997 0.073 RESID 18 (K): 0.587 0.318 ----- -1.469 0.269 0.201 RESID 19 (P): ----- 0.013 1.137 0.681 -0.054 ----- RESID 20 (D): 1.380 0.031 -0.803 0.184 0.673 -0.018 RESID 21 (S): -0.515 0.398 0.004 -1.250 1.534 -0.384 RESID 22 (Q): -0.368 -0.021 0.763 0.381 -0.409 0.280 RESID 23 (K): 0.941 0.224 -1.480 -1.185 1.654 -0.476 RESID 24 (S): -2.691 0.064 -0.114 -1.002 0.629 -0.714 RESID 25 (Y): 0.156 0.252 0.593 1.031 0.188 -0.106 RESID 26 (A): 0.011 0.138 -0.919 0.125 0.367 0.398 RESID 27 (E): -0.919 -0.043 0.166 0.372 0.210 -0.012 RESID 28 (Q): -0.448 0.284 0.279 0.102 0.902 0.493 RESID 29 (G): 1.052 ----- -1.135 0.906 ----- 0.277 RESID 30 (K): -0.880 0.103 0.172 0.485 0.115 1.028 RESID 31 (E): 0.813 -0.024 -0.884 1.098 0.414 -0.063 RESID 32 (Y): -0.825 0.157 0.318 -0.297 0.463 0.400 RESID 33 (I): -1.539 0.172 -0.610 -1.971 0.413 0.067 RESID 34 (T): 0.676 0.148 -0.198 -0.108 0.974 0.543 RESID 35 (D): 0.318 0.197 -0.287 -0.616 1.106 -0.156 RESID 36 (K): -2.357 0.095 -0.683 -1.729 -0.400 0.071 RESID 37 (A): -0.157 -0.112 -1.229 0.456 0.223 0.041 RESID 38 (D): -2.267 -0.052 -0.155 -1.035 -0.085 -0.073 RESID 39 (K): -1.982 0.085 -0.283 -1.471 0.067 0.103 RESID 40 (V): -2.584 0.188 -0.023 -1.171 0.577 -0.213 RESID 41 (A): 1.873 -0.127 -0.964 0.106 -0.301 0.631 RESID 42 (G): -1.904 ----- -1.049 -0.744 ----- -0.308 RESID 43 (K): -0.016 0.239 -0.554 0.241 1.076 -0.217 RESID 44 (V): -4.213 0.260 -0.372 -0.905 0.467 0.138 RESID 45 (Q): -3.900 -0.048 ----- 0.325 1.271 -0.308 RESID 46 (P): ----- -0.122 0.691 1.074 -0.412 ----- RESID 47 (E): 1.050 0.198 0.340 -0.806 0.932 0.111 RESID 48 (D): 1.944 0.229 0.104 0.013 1.247 -0.284 RESID 49 (N): 2.134 0.406 0.741 -0.855 0.277 -0.102 RESID 50 (K): 0.412 -0.160 1.729 1.714 -2.245 -0.215 RESID 51 (G): 0.785 ----- 1.105 1.266 ----- 0.113 RESID 52 (V): -3.112 -0.045 0.501 -0.523 0.254 -0.526 RESID 53 (F): -0.660 -0.169 -1.311 -1.016 -0.709 0.221 RESID 54 (Q): -0.647 0.028 -1.306 -1.818 1.240 -0.869 RESID 55 (G): 1.209 ----- -0.459 -0.364 ----- -0.070 RESID 56 (V): -0.996 0.396 0.202 -1.708 0.696 0.129 RESID 57 (H): 2.565 0.018 ----- -1.346 -1.489 0.731 RESID 58 (D): ----- 0.169 -0.856 -1.970 1.122 ----- RESID 59 (S): 1.344 0.043 -0.361 -1.292 0.503 0.102 RESID 60 (A): 2.694 0.225 -0.170 -0.841 0.160 0.717 RESID 61 (E): 3.373 -0.134 -0.161 1.299 -0.764 0.083 RESID 62 (K): -0.890 -0.031 -0.919 1.226 -0.552 -0.101 RESID 63 (G): 0.095 ----- 0.489 -0.103 ----- -0.351 RESID 64 (K): 2.214 0.210 1.132 -0.520 0.973 0.383 RESID 65 (D): 4.033 0.326 -0.556 -0.099 1.359 -0.431 RESID 66 (N): 2.870 0.419 0.363 -2.035 1.375 -0.139 RESID 67 (A): 3.165 0.223 1.563 -0.562 1.702 0.028 RESID 68 (E): 2.583 -0.043 1.279 0.836 0.361 0.047 RESID 69 (G): 1.241 ----- 1.355 0.664 ----- 0.113 RESID 70 (Q): -2.361 -0.247 1.007 0.477 -1.429 -0.223 RESID 71 (G): 0.766 ----- 0.501 1.146 ----- 0.535 RESID 72 (E): -0.097 0.044 0.815 -0.279 0.276 -0.337 RESID 73 (S): 1.772 -0.155 0.727 0.517 0.435 0.221 RESID 74 (L): -2.422 0.178 0.808 0.780 0.110 0.001 RESID 75 (A): -0.004 0.027 -0.934 0.312 0.918 -0.108 RESID 76 (D): -0.371 -0.075 -0.148 0.201 -0.275 -0.395 RESID 77 (Q): 0.401 -0.017 -0.317 -0.164 0.425 0.177 RESID 78 (A): -0.491 -0.015 -0.474 0.162 0.181 0.061 RESID 79 (R): -2.219 0.080 -2.339 0.268 0.047 0.209 RESID 80 (D): 1.386 0.164 0.260 -0.894 -0.695 0.059 RESID 81 (Y): -0.451 0.175 0.009 0.240 -0.050 0.348 RESID 82 (M): 0.528 0.317 -0.576 0.192 0.456 0.393 RESID 83 (G): 1.119 ----- 1.568 0.163 ----- -0.241 RESID 84 (A): 1.392 0.260 0.833 -0.372 0.365 0.267 RESID 85 (A): 0.356 0.140 -0.935 0.289 0.546 0.772 RESID 86 (K): -1.519 0.002 -0.523 1.329 0.895 0.923 RESID 87 (S): -1.209 0.131 -0.302 -0.054 0.100 0.095 RESID 88 (K): 0.017 0.279 -0.740 -0.789 -0.027 0.169 RESID 89 (L): -1.616 0.235 -0.290 -0.369 -0.218 -0.366 RESID 90 (N): 0.345 0.003 -3.882 0.891 0.833 0.215 RESID 91 (D): -0.137 -0.099 0.870 0.435 -0.841 0.316 RESID 92 (A): 0.786 -0.048 -0.680 0.562 -0.304 0.419 RESID 93 (V): -1.311 0.140 0.773 -0.243 0.498 -0.371 RESID 94 (E): 1.311 0.080 0.087 -0.313 0.085 0.340 RESID 95 (Y): 0.800 -0.072 0.664 0.541 -0.066 0.788 RESID 96 (V): -0.993 -0.045 -0.138 -0.508 0.509 -0.081 RESID 97 (S): -0.069 -0.018 0.115 0.248 0.368 -0.147 RESID 98 (G): 0.664 ----- 0.584 0.724 ----- 0.322 RESID 99 (R): 0.841 -0.047 -0.324 -0.042 -0.302 0.190 RESID 100 (V): -1.657 0.118 0.175 -0.390 0.524 -0.291 RESID 101 (H): -0.381 0.518 0.981 -1.208 0.006 0.157 RESID 102 (G): -0.840 ----- 1.285 1.183 ----- 0.413 RESID 103 (E): 0.000 -0.116 1.362 0.576 -0.191 0.452 RESID 104 (E): 0.953 -0.507 0.889 0.855 -1.481 -0.125 RESID 105 (D): 1.292 0.108 ----- -1.640 -0.320 -0.167 RESID 106 (P): ----- -0.261 1.174 0.919 -0.593 ----- RESID 107 (T): 0.728 -0.358 2.116 1.447 -0.123 -0.195 RESID 108 (K): 2.233 -0.639 -0.254 1.032 -0.597 -0.902 DATA CS_STAT_INFO N RMS: 1.588 ppm Count: 101 Average Difference: -0.030 +/- 1.596 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 120 Average Difference: -0.089 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 102 Average Difference: 0.070 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 0.910 ppm Count: 107 Average Difference: 0.101 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 0.739 ppm Count: 94 Average Difference: -0.214 +/- 0.711 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 101 Average Difference: -0.044 +/- 0.370 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 4.681 -0.135 RESID 2 (S): CA 58.499 58.499 58.925 -0.426 RESID 2 (S): CB 64.011 64.011 64.636 -0.625 RESID 3 (D): HA 4.602 4.602 4.843 -0.241 RESID 3 (D): C 176.010 176.010 174.140 1.870 RESID 3 (D): CA 54.736 54.736 55.405 -0.669 RESID 3 (D): CB 41.269 41.269 41.676 -0.407 RESID 4 (A): N 123.253 123.253 123.458 -0.205 RESID 4 (A): HA 4.326 4.326 4.718 -0.392 RESID 4 (A): C 178.097 178.097 176.286 1.811 RESID 4 (A): CA 52.847 52.847 51.215 1.632 RESID 4 (A): CB 19.323 19.323 22.098 -2.775 RESID 4 (A): H 8.095 8.095 7.813 0.282 RESID 5 (G): N 107.651 107.651 106.346 1.305 RESID 5 (G): C 174.828 174.828 174.013 0.815 RESID 5 (G): CA 45.448 45.448 45.064 0.384 RESID 5 (G): H 8.167 8.167 8.463 -0.296 RESID 6 (R): N 120.230 120.230 118.962 1.268 RESID 6 (R): HA 4.349 4.349 4.566 -0.217 RESID 6 (R): C 176.562 176.562 174.823 1.739 RESID 6 (R): CA 56.399 56.399 55.289 1.110 RESID 6 (R): CB 30.831 30.831 32.593 -1.762 RESID 6 (R): H 8.060 8.060 8.345 -0.285 RESID 7 (K): N 121.076 121.076 122.480 -1.404 RESID 7 (K): HA 4.257 4.257 4.402 -0.145 RESID 7 (K): C 177.010 177.010 175.818 1.192 RESID 7 (K): CA 56.920 56.920 55.748 1.172 RESID 7 (K): CB 32.831 32.831 35.013 -2.182 RESID 7 (K): H 8.181 8.181 8.537 -0.356 RESID 8 (G): N 108.196 108.196 110.505 -2.309 RESID 8 (G): C 174.828 174.828 175.379 -0.551 RESID 8 (G): CA 45.829 45.829 46.528 -0.699 RESID 8 (G): H 8.141 8.141 8.587 -0.446 RESID 9 (F): N 120.374 120.374 123.265 -2.891 RESID 9 (F): HA 4.392 4.392 4.544 -0.152 RESID 9 (F): C 176.898 176.898 177.069 -0.171 RESID 9 (F): CA 59.980 59.980 60.072 -0.091 RESID 9 (F): CB 39.553 39.553 39.113 0.440 RESID 9 (F): H 8.072 8.072 8.317 -0.245 RESID 10 (G): N 107.944 107.944 107.597 0.347 RESID 10 (G): C 175.441 175.441 175.834 -0.393 RESID 10 (G): CA 46.822 46.822 47.531 -0.709 RESID 10 (G): H 8.431 8.431 7.904 0.527 RESID 11 (E): N 121.098 121.098 122.289 -1.191 RESID 11 (E): HA 4.100 4.100 3.970 0.130 RESID 11 (E): C 175.234 175.234 179.410 -4.176 RESID 11 (E): CA 58.971 58.971 60.090 -1.119 RESID 11 (E): CB 29.898 29.898 29.629 0.269 RESID 11 (E): H 8.003 8.003 8.600 -0.597 RESID 12 (K): N 119.103 119.103 118.004 1.099 RESID 12 (K): HA 4.144 4.144 4.007 0.137 RESID 12 (K): C 178.520 178.520 178.997 -0.477 RESID 12 (K): CA 58.337 58.337 58.294 0.043 RESID 12 (K): CB 32.394 32.394 31.600 0.794 RESID 12 (K): H 7.930 7.930 7.380 0.550 RESID 13 (A): N 121.534 121.534 122.355 -0.821 RESID 13 (A): HA 4.011 4.011 3.988 0.023 RESID 13 (A): C 178.364 178.364 179.991 -1.627 RESID 13 (A): CA 54.728 54.728 55.245 -0.517 RESID 13 (A): CB 18.460 18.460 17.960 0.500 RESID 13 (A): H 8.216 8.216 8.449 -0.233 RESID 14 (S): N 111.263 111.263 112.144 -0.881 RESID 14 (S): HA 4.114 4.114 4.110 0.004 RESID 14 (S): C 176.148 176.148 176.802 -0.654 RESID 14 (S): CA 61.159 61.159 61.844 -0.686 RESID 14 (S): CB 63.250 63.250 63.085 0.165 RESID 14 (S): H 8.000 8.000 8.103 -0.103 RESID 15 (E): N 119.902 119.902 120.112 -0.210 RESID 15 (E): HA 4.166 4.166 4.123 0.043 RESID 15 (E): C 177.493 177.493 177.885 -0.392 RESID 15 (E): CA 58.013 58.013 58.761 -0.748 RESID 15 (E): CB 29.941 29.941 29.596 0.345 RESID 15 (E): H 7.724 7.724 7.417 0.307 RESID 16 (A): N 120.687 120.687 122.480 -1.793 RESID 16 (A): HA 4.261 4.261 4.026 0.235 RESID 16 (A): C 177.933 177.933 179.187 -1.254 RESID 16 (A): CA 53.775 53.775 55.012 -1.237 RESID 16 (A): CB 19.544 19.544 18.970 0.574 RESID 16 (A): H 7.726 7.726 8.113 -0.387 RESID 17 (L): N 116.559 116.559 116.276 0.283 RESID 17 (L): HA 4.359 4.359 4.136 0.223 RESID 17 (L): C 176.277 176.277 177.664 -1.387 RESID 17 (L): CA 54.934 54.934 57.038 -2.104 RESID 17 (L): CB 42.564 42.564 41.589 0.975 RESID 17 (L): H 7.634 7.634 7.552 0.082 RESID 18 (K): N 120.269 120.269 119.422 0.847 RESID 18 (K): HA 4.567 4.567 4.406 0.161 RESID 18 (K): CA 54.489 54.489 55.330 -0.841 RESID 18 (K): CB 32.520 32.520 32.617 -0.097 RESID 18 (K): H 7.761 7.761 7.551 0.210 RESID 19 (P): HA 4.443 4.443 4.406 0.037 RESID 19 (P): C 176.984 176.984 175.528 1.456 RESID 19 (P): CA 63.833 63.833 62.971 0.862 RESID 19 (P): CB 32.247 32.247 32.428 -0.181 RESID 20 (D): N 119.103 119.103 115.844 3.259 RESID 20 (D): HA 4.602 4.602 4.778 -0.176 RESID 20 (D): C 176.639 176.639 175.234 1.405 RESID 20 (D): CA 54.497 54.497 52.828 1.669 RESID 20 (D): CB 41.231 41.231 41.699 -0.468 RESID 20 (D): H 8.383 8.383 8.181 0.202 RESID 21 (S): N 115.970 115.970 116.270 -0.300 RESID 21 (S): HA 4.376 4.376 4.401 -0.025 RESID 21 (S): C 174.889 174.889 174.111 0.778 RESID 21 (S): CA 59.093 59.093 60.167 -1.074 RESID 21 (S): CB 63.860 63.860 62.761 1.099 RESID 21 (S): H 8.054 8.054 8.426 -0.372 RESID 22 (Q): N 120.766 120.766 123.433 -2.667 RESID 22 (Q): HA 4.278 4.278 4.499 -0.221 RESID 22 (Q): C 175.984 175.984 174.619 1.365 RESID 22 (Q): CA 56.739 56.739 55.036 1.703 RESID 22 (Q): CB 29.191 29.191 31.196 -2.005 RESID 22 (Q): H 8.452 8.452 8.129 0.323 RESID 23 (K): N 120.410 120.410 120.104 0.306 RESID 23 (K): HA 4.337 4.337 4.378 -0.041 RESID 23 (K): C 176.191 176.191 176.752 -0.561 RESID 23 (K): CA 56.208 56.208 56.211 -0.002 RESID 23 (K): CB 33.736 33.736 32.752 0.984 RESID 23 (K): H 7.935 7.935 8.435 -0.500 RESID 24 (S): N 117.302 117.302 112.024 5.278 RESID 24 (S): HA 4.492 4.492 4.203 0.289 RESID 24 (S): C 175.717 175.717 175.411 0.306 RESID 24 (S): CA 58.145 58.145 59.291 -1.146 RESID 24 (S): CB 63.815 63.815 62.807 1.008 RESID 24 (S): H 8.365 8.365 8.581 -0.216 RESID 25 (Y): N 121.904 121.904 120.903 1.001 RESID 25 (Y): HA 4.382 4.382 4.128 0.254 RESID 25 (Y): C 177.752 177.752 176.674 1.078 RESID 25 (Y): CA 60.945 60.945 61.594 -0.649 RESID 25 (Y): CB 37.821 37.821 37.779 0.042 RESID 25 (Y): H 8.205 8.205 8.657 -0.452 RESID 26 (A): N 121.123 121.123 120.990 0.133 RESID 26 (A): HA 4.057 4.057 4.003 0.054 RESID 26 (A): C 179.037 179.037 180.071 -1.034 RESID 26 (A): CA 55.537 55.537 55.293 0.244 RESID 26 (A): CB 18.474 18.474 17.870 0.604 RESID 26 (A): H 8.233 8.233 8.498 -0.265 RESID 27 (E): N 117.313 117.313 117.932 -0.619 RESID 27 (E): HA 4.017 4.017 4.003 0.014 RESID 27 (E): C 179.166 179.166 179.029 0.137 RESID 27 (E): CA 59.478 59.478 59.000 0.478 RESID 27 (E): CB 29.866 29.866 29.782 0.084 RESID 27 (E): H 7.922 7.922 7.878 0.044 RESID 28 (Q): N 118.602 118.602 119.087 -0.485 RESID 28 (Q): HA 4.188 4.188 3.897 0.291 RESID 28 (Q): C 179.132 179.132 178.802 0.330 RESID 28 (Q): CA 58.845 58.845 58.666 0.179 RESID 28 (Q): CB 29.382 29.382 28.364 1.018 RESID 28 (Q): H 8.179 8.179 7.632 0.547 RESID 29 (G): N 107.984 107.984 106.863 1.121 RESID 29 (G): C 174.518 174.518 175.669 -1.151 RESID 29 (G): CA 47.586 47.586 46.659 0.927 RESID 29 (G): H 8.804 8.804 8.464 0.340 RESID 30 (K): N 121.339 121.339 122.262 -0.923 RESID 30 (K): HA 3.961 3.961 3.883 0.078 RESID 30 (K): C 178.925 178.925 179.226 -0.301 RESID 30 (K): CA 60.400 60.400 60.210 0.190 RESID 30 (K): CB 32.427 32.427 32.261 0.166 RESID 30 (K): H 8.406 8.406 7.439 0.967 RESID 31 (E): N 119.880 119.880 118.431 1.449 RESID 31 (E): HA 4.040 4.040 4.123 -0.083 RESID 31 (E): C 177.761 177.761 179.224 -1.463 RESID 31 (E): CA 59.531 59.531 58.748 0.783 RESID 31 (E): CB 29.531 29.531 29.218 0.313 RESID 31 (E): H 8.090 8.090 8.166 -0.076 RESID 32 (Y): N 119.786 119.786 121.529 -1.743 RESID 32 (Y): HA 4.271 4.271 4.159 0.112 RESID 32 (Y): C 178.054 178.054 177.946 0.108 RESID 32 (Y): CA 61.720 61.720 61.824 -0.104 RESID 32 (Y): CB 38.931 38.931 38.530 0.401 RESID 32 (Y): H 8.052 8.052 7.744 0.308 RESID 33 (I): N 116.856 116.856 118.051 -1.195 RESID 33 (I): HA 3.792 3.792 3.626 0.166 RESID 33 (I): C 177.519 177.519 177.863 -0.344 RESID 33 (I): CA 64.019 64.019 64.999 -0.980 RESID 33 (I): CB 38.111 38.111 37.574 0.537 RESID 33 (I): H 8.249 8.249 8.250 -0.001 RESID 34 (T): N 114.203 114.203 114.016 0.187 RESID 34 (T): HA 3.934 3.934 3.787 0.147 RESID 34 (T): C 176.579 176.579 176.546 0.033 RESID 34 (T): CA 66.459 66.459 66.559 -0.100 RESID 34 (T): CB 68.845 68.845 68.203 0.642 RESID 34 (T): H 8.254 8.254 8.158 0.096 RESID 35 (D): N 121.116 121.116 120.096 1.020 RESID 35 (D): HA 4.496 4.496 4.312 0.184 RESID 35 (D): C 177.933 177.933 178.271 -0.338 RESID 35 (D): CA 57.062 57.062 57.294 -0.232 RESID 35 (D): CB 41.828 41.828 40.920 0.908 RESID 35 (D): H 7.880 7.880 7.944 -0.064 RESID 36 (K): N 116.457 116.457 118.861 -2.404 RESID 36 (K): HA 4.157 4.157 4.040 0.117 RESID 36 (K): C 177.968 177.968 178.578 -0.610 RESID 36 (K): CA 56.871 56.871 58.543 -1.672 RESID 36 (K): CB 31.913 31.913 32.240 -0.327 RESID 36 (K): H 7.677 7.677 7.442 0.235 RESID 37 (A): N 121.588 121.588 121.803 -0.215 RESID 37 (A): HA 4.005 4.005 4.044 -0.039 RESID 37 (A): C 178.795 178.795 179.986 -1.191 RESID 37 (A): CA 55.331 55.331 55.077 0.254 RESID 37 (A): CB 18.474 18.474 18.028 0.446 RESID 37 (A): H 8.296 8.296 8.269 0.027 RESID 38 (D): N 116.490 116.490 118.436 -1.946 RESID 38 (D): HA 4.409 4.409 4.506 -0.097 RESID 38 (D): C 178.347 178.347 178.494 -0.147 RESID 38 (D): CA 56.729 56.729 56.965 -0.236 RESID 38 (D): CB 41.048 41.048 40.987 0.061 RESID 38 (D): H 8.046 8.046 7.655 0.391 RESID 39 (K): N 118.627 118.627 120.802 -2.175 RESID 39 (K): HA 4.148 4.148 4.021 0.127 RESID 39 (K): C 178.588 178.588 178.797 -0.209 RESID 39 (K): CA 58.226 58.226 59.788 -1.562 RESID 39 (K): CB 32.657 32.657 32.483 0.174 RESID 39 (K): H 7.757 7.757 7.472 0.285 RESID 40 (V): N 116.146 116.146 119.160 -3.014 RESID 40 (V): HA 3.909 3.909 3.774 0.135 RESID 40 (V): C 176.683 176.683 177.453 -0.770 RESID 40 (V): CA 64.408 64.408 65.102 -0.694 RESID 40 (V): CB 32.334 32.334 31.280 1.054 RESID 40 (V): H 7.792 7.792 8.321 -0.529 RESID 41 (A): N 122.561 122.561 121.047 1.514 RESID 41 (A): HA 4.123 4.123 4.254 -0.131 RESID 41 (A): C 179.106 179.106 179.855 -0.749 RESID 41 (A): CA 54.529 54.529 54.602 -0.073 RESID 41 (A): CB 18.601 18.601 18.499 0.102 RESID 41 (A): H 8.094 8.094 7.484 0.610 RESID 42 (G): N 105.072 105.072 106.766 -1.694 RESID 42 (G): C 174.941 174.941 176.175 -1.234 RESID 42 (G): CA 46.027 46.027 46.319 -0.292 RESID 42 (G): H 8.044 8.044 8.158 -0.114 RESID 43 (K): N 119.123 119.123 119.134 -0.011 RESID 43 (K): HA 4.341 4.341 4.211 0.130 RESID 43 (K): C 176.631 176.631 176.243 0.388 RESID 43 (K): CA 56.797 56.797 56.820 -0.023 RESID 43 (K): CB 33.396 33.396 32.618 0.778 RESID 43 (K): H 7.834 7.834 8.109 -0.275 RESID 44 (V): N 116.413 116.413 120.041 -3.628 RESID 44 (V): HA 4.146 4.146 4.160 -0.014 RESID 44 (V): C 175.018 175.018 174.501 0.517 RESID 44 (V): CA 62.331 62.331 59.894 2.438 RESID 44 (V): CB 32.641 32.641 33.523 -0.882 RESID 44 (V): H 7.650 7.650 7.097 0.553 RESID 45 (Q): N 122.078 122.078 128.091 -6.013 RESID 45 (Q): HA 4.659 4.659 4.266 0.393 RESID 45 (Q): CA 53.664 53.664 55.139 -1.475 RESID 45 (Q): CB 29.329 29.329 27.154 2.175 RESID 45 (Q): H 8.154 8.154 8.427 -0.273 RESID 46 (P): HA 4.433 4.433 4.469 -0.036 RESID 46 (P): C 177.329 177.329 177.015 0.314 RESID 46 (P): CA 63.754 63.754 62.309 1.446 RESID 46 (P): CB 32.231 32.231 32.459 -0.228 RESID 47 (E): N 119.456 119.456 117.900 1.556 RESID 47 (E): HA 4.211 4.211 4.196 0.015 RESID 47 (E): C 176.484 176.484 175.509 0.975 RESID 47 (E): CA 57.468 57.468 56.980 0.488 RESID 47 (E): CB 30.329 30.329 30.063 0.266 RESID 47 (E): H 8.491 8.491 8.433 0.058 RESID 48 (D): N 119.108 119.108 118.307 0.801 RESID 48 (D): HA 4.585 4.585 4.797 -0.212 RESID 48 (D): C 175.863 175.863 176.228 -0.365 RESID 48 (D): CA 54.579 54.579 53.325 1.254 RESID 48 (D): CB 41.131 41.131 43.040 -1.909 RESID 48 (D): H 8.137 8.137 7.956 0.181 RESID 49 (N): N 117.714 117.714 120.931 -3.217 RESID 49 (N): HA 4.665 4.665 4.565 0.100 RESID 49 (N): C 174.975 174.975 175.601 -0.626 RESID 49 (N): CA 53.728 53.728 54.678 -0.950 RESID 49 (N): CB 39.131 39.131 38.894 0.237 RESID 49 (N): H 8.173 8.173 8.673 -0.500 RESID 50 (K): N 120.215 120.215 117.235 2.980 RESID 50 (K): HA 4.308 4.308 4.090 0.218 RESID 50 (K): C 176.950 176.950 175.437 1.513 RESID 50 (K): CA 56.828 56.828 56.525 0.303 RESID 50 (K): CB 33.031 33.031 31.577 1.454 RESID 50 (K): H 8.098 8.098 8.518 -0.420 RESID 51 (G): N 109.286 109.286 105.486 3.800 RESID 51 (G): C 175.251 175.251 174.425 0.826 RESID 51 (G): CA 45.913 45.913 44.744 1.169 RESID 51 (G): H 8.295 8.295 7.644 0.651 RESID 52 (V): N 119.528 119.528 124.219 -4.691 RESID 52 (V): HA 3.864 3.864 4.031 -0.167 RESID 52 (V): C 176.372 176.372 177.123 -0.751 RESID 52 (V): CA 64.346 64.346 63.789 0.557 RESID 52 (V): CB 32.230 32.230 32.009 0.221 RESID 52 (V): H 7.940 7.940 8.332 -0.392 RESID 53 (F): N 118.265 118.265 120.237 -1.972 RESID 53 (F): HA 4.593 4.593 4.192 0.401 RESID 53 (F): C 176.441 176.441 177.792 -1.351 RESID 53 (F): CA 58.676 58.676 60.855 -2.179 RESID 53 (F): CB 38.635 38.635 38.241 0.394 RESID 53 (F): H 8.046 8.046 8.557 -0.511 RESID 54 (Q): N 119.441 119.441 118.215 1.226 RESID 54 (Q): HA 4.171 4.171 4.072 0.099 RESID 54 (Q): C 177.166 177.166 178.798 -1.632 RESID 54 (Q): CA 57.549 57.549 59.593 -2.044 RESID 54 (Q): CB 29.499 29.499 28.417 1.082 RESID 54 (Q): H 7.978 7.978 8.273 -0.295 RESID 55 (G): N 107.822 107.822 107.498 0.324 RESID 55 (G): C 175.294 175.294 176.229 -0.935 RESID 55 (G): CA 46.188 46.188 46.445 -0.257 RESID 55 (G): H 8.120 8.120 7.698 0.422 RESID 56 (V): N 119.174 119.174 122.642 -3.468 RESID 56 (V): HA 3.972 3.972 3.632 0.340 RESID 56 (V): C 176.527 176.527 177.960 -1.433 RESID 56 (V): CA 64.004 64.004 65.419 -1.415 RESID 56 (V): CB 32.192 32.192 30.992 1.200 RESID 56 (V): H 7.774 7.774 8.022 -0.248 RESID 57 (H): N 119.221 119.221 118.769 0.452 RESID 57 (H): HA 4.542 4.542 4.133 0.409 RESID 57 (H): CA 56.973 56.973 59.879 -2.906 RESID 57 (H): CB 29.608 29.608 29.709 -0.101 RESID 57 (H): H 8.201 8.201 8.147 0.054 RESID 58 (D): HA 4.580 4.580 4.525 0.055 RESID 58 (D): C 177.097 177.097 178.363 -1.266 RESID 58 (D): CA 55.021 55.021 57.238 -2.217 RESID 58 (D): CB 41.236 41.236 40.297 0.938 RESID 59 (S): N 116.347 116.347 115.852 0.495 RESID 59 (S): HA 4.372 4.372 4.282 0.090 RESID 59 (S): C 175.087 175.087 176.152 -1.065 RESID 59 (S): CA 59.207 59.207 60.743 -1.536 RESID 59 (S): CB 63.780 63.780 63.372 0.408 RESID 59 (S): H 8.134 8.134 7.686 0.448 RESID 60 (A): N 125.097 125.097 123.793 1.304 RESID 60 (A): HA 4.253 4.253 4.029 0.224 RESID 60 (A): C 178.192 178.192 178.724 -0.532 RESID 60 (A): CA 53.561 53.561 54.082 -0.521 RESID 60 (A): CB 19.078 19.078 18.565 0.513 RESID 60 (A): H 8.203 8.203 7.489 0.714 RESID 61 (E): N 118.432 118.432 117.059 1.373 RESID 61 (E): HA 4.200 4.200 3.830 0.370 RESID 61 (E): C 177.036 177.036 178.278 -1.242 RESID 61 (E): CA 57.224 57.224 59.380 -2.156 RESID 61 (E): CB 30.228 30.228 30.078 0.150 RESID 61 (E): H 8.095 8.095 8.072 0.023 RESID 62 (K): N 120.770 120.770 116.428 4.342 RESID 62 (K): HA 4.297 4.297 4.466 -0.169 RESID 62 (K): C 177.450 177.450 177.313 0.137 RESID 62 (K): CA 56.826 56.826 56.218 0.608 RESID 62 (K): CB 32.943 32.943 34.888 -1.945 RESID 62 (K): H 7.969 7.969 7.698 0.271 RESID 63 (G): N 108.912 108.912 109.246 -0.334 RESID 63 (G): C 174.432 174.432 173.629 0.803 RESID 63 (G): CA 45.751 45.751 46.087 -0.336 RESID 63 (G): H 8.287 8.287 8.390 -0.103 RESID 64 (K): N 120.529 120.529 117.482 3.047 RESID 64 (K): HA 4.298 4.298 4.376 -0.078 RESID 64 (K): C 176.622 176.622 174.611 2.011 RESID 64 (K): CA 56.731 56.731 55.038 1.693 RESID 64 (K): CB 33.117 33.117 33.980 -0.863 RESID 64 (K): H 8.019 8.019 7.655 0.364 RESID 65 (D): N 120.673 120.673 121.860 -1.187 RESID 65 (D): HA 4.580 4.580 4.666 -0.086 RESID 65 (D): C 176.226 176.226 175.257 0.969 RESID 65 (D): CA 54.783 54.783 54.630 0.153 RESID 65 (D): CB 41.172 41.172 39.036 2.136 RESID 65 (D): H 8.296 8.296 8.569 -0.273 RESID 66 (N): N 118.902 118.902 118.125 0.777 RESID 66 (N): HA 4.690 4.690 5.054 -0.364 RESID 66 (N): C 175.217 175.217 173.413 1.804 RESID 66 (N): CA 53.475 53.475 52.545 0.930 RESID 66 (N): CB 39.117 39.117 41.527 -2.410 RESID 66 (N): H 8.212 8.212 8.021 0.191 RESID 67 (A): N 124.149 124.149 120.356 3.793 RESID 67 (A): HA 4.300 4.300 4.532 -0.232 RESID 67 (A): C 177.890 177.890 176.845 1.045 RESID 67 (A): CA 53.053 53.053 52.031 1.022 RESID 67 (A): CB 19.427 19.427 20.285 -0.858 RESID 67 (A): H 8.212 8.212 8.024 0.188 RESID 68 (E): N 119.216 119.216 121.682 -2.466 RESID 68 (E): HA 4.271 4.271 4.054 0.217 RESID 68 (E): C 177.243 177.243 177.286 -0.043 RESID 68 (E): CA 56.797 56.797 58.973 -2.176 RESID 68 (E): CB 30.159 30.159 30.064 0.095 RESID 68 (E): H 8.286 8.286 8.714 -0.428 RESID 69 (G): N 109.637 109.637 105.476 4.161 RESID 69 (G): C 174.371 174.371 173.671 0.700 RESID 69 (G): CA 45.634 45.634 45.044 0.590 RESID 69 (G): H 8.293 8.293 8.222 0.071 RESID 70 (Q): N 119.629 119.629 122.924 -3.295 RESID 70 (Q): HA 4.393 4.393 4.469 -0.076 RESID 70 (Q): C 176.502 176.502 174.208 2.294 RESID 70 (Q): CA 56.046 56.046 55.772 0.274 RESID 70 (Q): CB 29.627 29.627 32.872 -3.245 RESID 70 (Q): H 8.201 8.201 7.984 0.217 RESID 71 (G): N 109.977 109.977 111.502 -1.525 RESID 71 (G): C 173.992 173.992 173.303 0.689 RESID 71 (G): CA 45.634 45.634 45.261 0.372 RESID 71 (G): H 8.424 8.424 8.319 0.105 RESID 72 (E): N 120.532 120.532 118.037 2.495 RESID 72 (E): HA 4.411 4.411 4.017 0.394 RESID 72 (E): C 176.639 176.639 174.900 1.739 RESID 72 (E): CA 56.618 56.618 57.428 -0.810 RESID 72 (E): CB 30.731 30.731 29.547 1.185 RESID 72 (E): H 8.244 8.244 8.661 -0.417 RESID 73 (S): N 117.827 117.827 112.970 4.857 RESID 73 (S): HA 4.589 4.589 4.580 0.009 RESID 73 (S): C 175.475 175.475 174.081 1.394 RESID 73 (S): CA 58.064 58.064 57.603 0.461 RESID 73 (S): CB 64.761 64.761 63.823 0.938 RESID 73 (S): H 8.689 8.689 7.542 1.147 RESID 74 (L): N 124.414 124.414 128.666 -4.252 RESID 74 (L): HA 4.201 4.201 4.295 -0.094 RESID 74 (L): C 178.735 178.735 177.125 1.610 RESID 74 (L): CA 57.895 57.895 56.429 1.466 RESID 74 (L): CB 41.934 41.934 42.330 -0.396 RESID 74 (L): H 8.514 8.514 8.661 -0.147 RESID 75 (A): N 120.291 120.291 122.037 -1.746 RESID 75 (A): HA 3.990 3.990 3.887 0.103 RESID 75 (A): C 179.046 179.046 179.486 -0.440 RESID 75 (A): CA 55.267 55.267 55.392 -0.126 RESID 75 (A): CB 18.594 18.594 17.849 0.745 RESID 75 (A): H 8.160 8.160 7.929 0.231 RESID 76 (D): N 117.288 117.288 117.352 -0.064 RESID 76 (D): HA 4.406 4.406 4.442 -0.036 RESID 76 (D): C 178.476 178.476 178.018 0.458 RESID 76 (D): CA 57.133 57.133 56.370 0.763 RESID 76 (D): CB 40.652 40.652 40.872 -0.220 RESID 76 (D): H 7.773 7.773 7.811 -0.038 RESID 77 (Q): N 119.454 119.454 119.979 -0.525 RESID 77 (Q): HA 4.162 4.162 4.022 0.140 RESID 77 (Q): C 178.037 178.037 177.848 0.189 RESID 77 (Q): CA 58.381 58.381 58.496 -0.115 RESID 77 (Q): CB 29.480 29.480 28.574 0.906 RESID 77 (Q): H 7.994 7.994 7.455 0.539 RESID 78 (A): N 121.577 121.577 123.587 -2.010 RESID 78 (A): HA 4.149 4.149 4.141 0.008 RESID 78 (A): C 178.977 178.977 179.762 -0.785 RESID 78 (A): CA 55.131 55.131 55.181 -0.050 RESID 78 (A): CB 18.655 18.655 18.150 0.505 RESID 78 (A): H 8.498 8.498 8.439 0.059 RESID 79 (R): N 117.138 117.138 117.040 0.098 RESID 79 (R): HA 4.012 4.012 4.080 -0.068 RESID 79 (R): C 175.449 175.449 178.581 -3.132 RESID 79 (R): CA 59.503 59.503 58.507 0.996 RESID 79 (R): CB 30.146 30.146 29.546 0.600 RESID 79 (R): H 8.101 8.101 7.683 0.418 RESID 80 (D): N 120.784 120.784 119.539 1.245 RESID 80 (D): HA 4.513 4.513 4.467 0.046 RESID 80 (D): C 178.882 178.882 178.592 0.290 RESID 80 (D): CA 56.876 56.876 57.188 -0.312 RESID 80 (D): CB 40.328 40.328 40.834 -0.506 RESID 80 (D): H 8.000 8.000 7.656 0.344 RESID 81 (Y): N 120.298 120.298 119.815 0.483 RESID 81 (Y): HA 4.431 4.431 4.369 0.062 RESID 81 (Y): C 177.855 177.855 177.687 0.168 RESID 81 (Y): CA 60.834 60.834 60.517 0.318 RESID 81 (Y): CB 38.478 38.478 38.763 -0.285 RESID 81 (Y): H 8.127 8.127 7.600 0.527 RESID 82 (M): N 118.452 118.452 118.189 0.263 RESID 82 (M): HA 4.239 4.239 4.314 -0.075 RESID 82 (M): C 178.175 178.175 178.740 -0.565 RESID 82 (M): CA 58.757 58.757 58.091 0.666 RESID 82 (M): CB 32.631 32.631 32.503 0.128 RESID 82 (M): H 8.382 8.382 8.366 0.016 RESID 83 (G): N 106.740 106.740 105.910 0.830 RESID 83 (G): C 176.717 176.717 175.189 1.528 RESID 83 (G): CA 47.331 47.331 47.328 0.003 RESID 83 (G): H 8.308 8.308 8.328 -0.020 RESID 84 (A): N 125.357 125.357 123.052 2.305 RESID 84 (A): HA 4.287 4.287 4.309 -0.022 RESID 84 (A): C 180.149 180.149 179.183 0.966 RESID 84 (A): CA 54.648 54.648 54.184 0.464 RESID 84 (A): CB 18.541 18.541 18.382 0.159 RESID 84 (A): H 7.905 7.905 7.645 0.260 RESID 85 (A): N 121.332 121.332 121.587 -0.255 RESID 85 (A): HA 4.025 4.025 4.145 -0.120 RESID 85 (A): C 178.847 178.847 179.664 -0.817 RESID 85 (A): CA 55.283 55.283 54.894 0.389 RESID 85 (A): CB 18.487 18.487 18.499 -0.012 RESID 85 (A): H 8.341 8.341 7.923 0.418 RESID 86 (K): N 116.980 116.980 119.876 -2.896 RESID 86 (K): HA 3.872 3.872 3.964 -0.092 RESID 86 (K): C 178.485 178.485 178.906 -0.421 RESID 86 (K): CA 60.193 60.193 59.928 0.265 RESID 86 (K): CB 32.331 32.331 32.201 0.130 RESID 86 (K): H 8.360 8.360 7.826 0.534 RESID 87 (S): N 113.632 113.632 114.010 -0.378 RESID 87 (S): HA 4.299 4.299 4.162 0.137 RESID 87 (S): C 176.467 176.467 176.386 0.081 RESID 87 (S): CA 61.614 61.614 61.617 -0.003 RESID 87 (S): CB 63.064 63.064 62.941 0.122 RESID 87 (S): H 7.863 7.863 7.704 0.159 RESID 88 (K): N 120.925 120.925 121.359 -0.434 RESID 88 (K): HA 4.345 4.345 4.061 0.284 RESID 88 (K): C 178.502 178.502 179.009 -0.507 RESID 88 (K): CA 57.696 57.696 58.483 -0.787 RESID 88 (K): CB 32.011 32.011 32.159 -0.148 RESID 88 (K): H 7.843 7.843 7.519 0.324 RESID 89 (L): N 119.955 119.955 120.958 -1.003 RESID 89 (L): HA 4.105 4.105 3.928 0.177 RESID 89 (L): C 178.209 178.209 178.440 -0.231 RESID 89 (L): CA 58.197 58.197 58.028 0.169 RESID 89 (L): CB 41.631 41.631 41.665 -0.034 RESID 89 (L): H 8.174 8.174 8.447 -0.273 RESID 90 (N): N 117.013 117.013 116.317 0.696 RESID 90 (N): HA 4.393 4.393 4.395 -0.002 RESID 90 (N): C 174.164 174.164 177.539 -3.375 RESID 90 (N): CA 57.166 57.166 56.885 0.281 RESID 90 (N): CB 38.952 38.952 38.320 0.632 RESID 90 (N): H 8.223 8.223 8.270 -0.047 RESID 91 (D): N 119.959 119.959 118.979 0.980 RESID 91 (D): HA 4.457 4.457 4.471 -0.014 RESID 91 (D): C 178.804 178.804 177.720 1.084 RESID 91 (D): CA 57.438 57.438 57.202 0.236 RESID 91 (D): CB 40.179 40.179 40.814 -0.635 RESID 91 (D): H 8.043 8.043 7.523 0.520 RESID 92 (A): N 123.900 123.900 122.877 1.023 RESID 92 (A): HA 4.203 4.203 4.272 -0.069 RESID 92 (A): C 178.951 178.951 179.629 -0.678 RESID 92 (A): CA 55.537 55.537 54.932 0.605 RESID 92 (A): CB 18.504 18.504 18.822 -0.318 RESID 92 (A): H 8.256 8.256 7.625 0.631 RESID 93 (V): N 118.228 118.228 119.658 -1.430 RESID 93 (V): HA 3.594 3.594 3.458 0.137 RESID 93 (V): C 178.761 178.761 177.999 0.762 RESID 93 (V): CA 67.157 67.157 67.404 -0.247 RESID 93 (V): CB 31.795 31.795 31.283 0.512 RESID 93 (V): H 8.449 8.449 8.695 -0.246 RESID 94 (E): N 120.485 120.485 119.342 1.143 RESID 94 (E): HA 4.045 4.045 3.966 0.079 RESID 94 (E): C 179.347 179.347 179.287 0.060 RESID 94 (E): CA 59.631 59.631 60.074 -0.443 RESID 94 (E): CB 29.531 29.531 29.513 0.018 RESID 94 (E): H 8.175 8.175 7.859 0.316 RESID 95 (Y): N 120.806 120.806 119.376 1.430 RESID 95 (Y): HA 4.228 4.228 4.249 -0.021 RESID 95 (Y): C 178.407 178.407 177.657 0.750 RESID 95 (Y): CA 61.561 61.561 61.469 0.092 RESID 95 (Y): CB 38.631 38.631 38.494 0.137 RESID 95 (Y): H 8.197 8.197 7.403 0.794 RESID 96 (V): N 118.584 118.584 119.833 -1.249 RESID 96 (V): HA 3.483 3.483 3.601 -0.118 RESID 96 (V): C 177.752 177.752 177.919 -0.167 RESID 96 (V): CA 66.680 66.680 67.178 -0.498 RESID 96 (V): CB 32.022 32.022 31.498 0.524 RESID 96 (V): H 8.525 8.525 8.521 0.004 RESID 97 (S): N 114.566 114.566 114.819 -0.253 RESID 97 (S): HA 4.080 4.080 4.193 -0.113 RESID 97 (S): C 176.803 176.803 176.583 0.220 RESID 97 (S): CA 61.800 61.800 62.486 -0.686 RESID 97 (S): CB 63.258 63.258 62.919 0.339 RESID 97 (S): H 8.642 8.642 8.760 -0.118 RESID 98 (G): N 107.586 107.586 106.867 0.719 RESID 98 (G): C 175.553 175.553 175.064 0.489 RESID 98 (G): CA 46.556 46.556 45.879 0.677 RESID 98 (G): H 7.926 7.926 7.567 0.359 RESID 99 (R): N 119.948 119.948 119.340 0.608 RESID 99 (R): HA 4.203 4.203 4.248 -0.045 RESID 99 (R): C 177.830 177.830 178.262 -0.432 RESID 99 (R): CA 57.129 57.129 57.213 -0.084 RESID 99 (R): CB 30.212 30.212 30.627 -0.415 RESID 99 (R): H 7.611 7.611 7.423 0.188 RESID 100 (V): N 116.709 116.709 117.228 -0.519 RESID 100 (V): HA 3.940 3.940 3.747 0.193 RESID 100 (V): C 176.381 176.381 175.789 0.592 RESID 100 (V): CA 63.931 63.931 64.457 -0.526 RESID 100 (V): CB 32.331 32.331 32.111 0.221 RESID 100 (V): H 7.906 7.906 8.219 -0.313 RESID 101 (H): N 117.584 117.584 117.261 0.323 RESID 101 (H): HA 4.775 4.775 4.263 0.512 RESID 101 (H): C 175.484 175.484 175.229 0.255 RESID 101 (H): CA 55.862 55.862 57.328 -1.466 RESID 101 (H): CB 29.517 29.517 29.898 -0.381 RESID 101 (H): H 8.061 8.061 7.603 0.458 RESID 102 (G): N 109.164 109.164 109.781 -0.617 RESID 102 (G): C 174.121 174.121 173.285 0.836 RESID 102 (G): CA 45.719 45.719 45.116 0.603 RESID 102 (G): H 7.990 7.990 7.949 0.041 RESID 103 (E): N 120.493 120.493 117.274 3.219 RESID 103 (E): HA 4.315 4.315 4.325 -0.010 RESID 103 (E): C 176.467 176.467 173.713 2.754 RESID 103 (E): CA 56.451 56.451 55.320 1.131 RESID 103 (E): CB 30.731 30.731 31.523 -0.791 RESID 103 (E): H 8.320 8.320 7.730 0.590 RESID 104 (E): N 122.018 122.018 123.540 -1.522 RESID 104 (E): HA 4.263 4.263 4.261 0.002 RESID 104 (E): C 175.820 175.820 175.697 0.123 RESID 104 (E): CA 56.480 56.480 56.662 -0.182 RESID 104 (E): CB 30.654 30.654 31.213 -0.559 RESID 104 (E): H 8.358 8.358 8.659 -0.301 RESID 105 (D): N 122.625 122.625 121.865 0.760 RESID 105 (D): HA 4.898 4.898 4.584 0.314 RESID 105 (D): CA 51.728 51.728 53.743 -2.015 RESID 105 (D): CB 41.614 41.614 40.141 1.473 RESID 105 (D): H 8.350 8.350 8.325 0.025 RESID 106 (P): HA 4.466 4.466 4.565 -0.099 RESID 106 (P): C 177.605 177.605 176.094 1.511 RESID 106 (P): CA 63.921 63.921 63.349 0.572 RESID 106 (P): CB 32.296 32.296 32.532 -0.236 RESID 107 (T): N 111.954 111.954 112.150 -0.196 RESID 107 (T): HA 4.281 4.281 4.496 -0.215 RESID 107 (T): C 174.889 174.889 173.198 1.691 RESID 107 (T): CA 62.896 62.896 61.879 1.017 RESID 107 (T): CB 69.593 69.593 70.542 -0.949 RESID 107 (T): H 8.355 8.355 7.803 0.552 RESID 108 (K): N 123.177 123.177 124.455 -1.278 RESID 108 (K): HA 4.355 4.355 4.465 -0.110 RESID 108 (K): C 175.406 175.406 175.618 -0.212 RESID 108 (K): CA 56.252 56.252 55.996 0.256 RESID 108 (K): CB 32.964 32.964 33.892 -0.928 RESID 108 (K): H 7.739 7.739 8.289 -0.550 N HA C CA CB H RESID 3 (D): ----- -0.241 1.870 -0.669 -0.407 ----- RESID 4 (A): -0.205 -0.392 1.811 1.632 -2.775 0.282 RESID 5 (G): 1.305 ----- 0.815 0.384 ----- -0.296 RESID 6 (R): 1.268 -0.217 1.739 1.110 -1.762 -0.285 RESID 7 (K): -1.404 -0.145 1.192 1.172 -2.182 -0.356 RESID 8 (G): -2.309 ----- -0.551 -0.699 ----- -0.446 RESID 9 (F): -2.891 -0.152 -0.171 -0.091 0.440 -0.245 RESID 10 (G): 0.347 ----- -0.393 -0.709 ----- 0.527 RESID 11 (E): -1.191 0.130 -4.176 -1.119 0.269 -0.597 RESID 12 (K): 1.099 0.137 -0.477 0.043 0.794 0.550 RESID 13 (A): -0.821 0.023 -1.627 -0.517 0.500 -0.233 RESID 14 (S): -0.881 0.004 -0.654 -0.686 0.165 -0.103 RESID 15 (E): -0.210 0.043 -0.392 -0.748 0.345 0.307 RESID 16 (A): -1.793 0.235 -1.254 -1.237 0.574 -0.387 RESID 17 (L): 0.283 0.223 -1.387 -2.104 0.975 0.082 RESID 18 (K): 0.847 0.161 ----- -0.841 -0.097 0.210 RESID 19 (P): ----- 0.037 1.456 0.862 -0.181 ----- RESID 20 (D): 3.259 -0.176 1.405 1.669 -0.468 0.202 RESID 21 (S): -0.300 -0.025 0.778 -1.074 1.099 -0.372 RESID 22 (Q): -2.667 -0.221 1.365 1.703 -2.005 0.323 RESID 23 (K): 0.306 -0.041 -0.561 -0.002 0.984 -0.500 RESID 24 (S): 5.278 0.289 0.306 -1.146 1.008 -0.216 RESID 25 (Y): 1.001 0.254 1.078 -0.649 0.042 -0.452 RESID 26 (A): 0.133 0.054 -1.034 0.244 0.604 -0.265 RESID 27 (E): -0.619 0.014 0.137 0.478 0.084 0.044 RESID 28 (Q): -0.485 0.291 0.330 0.179 1.018 0.547 RESID 29 (G): 1.121 ----- -1.151 0.927 ----- 0.340 RESID 30 (K): -0.923 0.078 -0.301 0.190 0.166 0.967 RESID 31 (E): 1.449 -0.083 -1.463 0.783 0.313 -0.076 RESID 32 (Y): -1.743 0.112 0.108 -0.104 0.401 0.308 RESID 33 (I): -1.195 0.166 -0.344 -0.980 0.537 -0.001 RESID 34 (T): 0.187 0.147 0.033 -0.100 0.642 0.096 RESID 35 (D): 1.020 0.184 -0.338 -0.232 0.908 -0.064 RESID 36 (K): -2.404 0.117 -0.610 -1.672 -0.327 0.235 RESID 37 (A): -0.215 -0.039 -1.191 0.254 0.446 0.027 RESID 38 (D): -1.946 -0.097 -0.147 -0.236 0.061 0.391 RESID 39 (K): -2.175 0.127 -0.209 -1.562 0.174 0.285 RESID 40 (V): -3.014 0.135 -0.770 -0.694 1.054 -0.529 RESID 41 (A): 1.514 -0.131 -0.749 -0.073 0.102 0.610 RESID 42 (G): -1.694 ----- -1.234 -0.292 ----- -0.114 RESID 43 (K): -0.011 0.130 0.388 -0.023 0.778 -0.275 RESID 44 (V): -3.628 -0.014 0.517 2.438 -0.882 0.553 RESID 45 (Q): -6.013 0.393 ----- -1.475 2.175 -0.273 RESID 46 (P): ----- -0.036 0.314 1.446 -0.228 ----- RESID 47 (E): 1.556 0.015 0.975 0.488 0.266 0.058 RESID 48 (D): 0.801 -0.212 -0.365 1.254 -1.909 0.181 RESID 49 (N): -3.217 0.100 -0.626 -0.950 0.237 -0.500 RESID 50 (K): 2.980 0.218 1.513 0.303 1.454 -0.420 RESID 51 (G): 3.800 ----- 0.826 1.169 ----- 0.651 RESID 52 (V): -4.691 -0.167 -0.751 0.557 0.221 -0.392 RESID 53 (F): -1.972 0.401 -1.351 -2.179 0.394 -0.511 RESID 54 (Q): 1.226 0.099 -1.632 -2.044 1.082 -0.295 RESID 55 (G): 0.324 ----- -0.935 -0.257 ----- 0.422 RESID 56 (V): -3.468 0.340 -1.433 -1.415 1.200 -0.248 RESID 57 (H): 0.452 0.409 ----- -2.906 -0.101 0.054 RESID 58 (D): ----- 0.055 -1.266 -2.217 0.938 ----- RESID 59 (S): 0.495 0.090 -1.065 -1.536 0.408 0.448 RESID 60 (A): 1.304 0.224 -0.532 -0.521 0.513 0.714 RESID 61 (E): 1.373 0.370 -1.242 -2.156 0.150 0.023 RESID 62 (K): 4.342 -0.169 0.137 0.608 -1.945 0.271 RESID 63 (G): -0.334 ----- 0.803 -0.336 ----- -0.103 RESID 64 (K): 3.047 -0.078 2.011 1.693 -0.863 0.364 RESID 65 (D): -1.187 -0.086 0.969 0.153 2.136 -0.273 RESID 66 (N): 0.777 -0.364 1.804 0.930 -2.410 0.191 RESID 67 (A): 3.793 -0.232 1.045 1.022 -0.858 0.188 RESID 68 (E): -2.466 0.217 -0.043 -2.176 0.095 -0.428 RESID 69 (G): 4.161 ----- 0.700 0.590 ----- 0.071 RESID 70 (Q): -3.295 -0.076 2.294 0.274 -3.245 0.217 RESID 71 (G): -1.525 ----- 0.689 0.372 ----- 0.105 RESID 72 (E): 2.495 0.394 1.739 -0.810 1.185 -0.417 RESID 73 (S): 4.857 0.009 1.394 0.461 0.938 1.147 RESID 74 (L): -4.252 -0.094 1.610 1.466 -0.396 -0.147 RESID 75 (A): -1.746 0.103 -0.440 -0.126 0.745 0.231 RESID 76 (D): -0.064 -0.036 0.458 0.763 -0.220 -0.038 RESID 77 (Q): -0.525 0.140 0.189 -0.115 0.906 0.539 RESID 78 (A): -2.010 0.008 -0.785 -0.050 0.505 0.059 RESID 79 (R): 0.098 -0.068 -3.132 0.996 0.600 0.418 RESID 80 (D): 1.245 0.046 0.290 -0.312 -0.506 0.344 RESID 81 (Y): 0.483 0.062 0.168 0.318 -0.285 0.527 RESID 82 (M): 0.263 -0.075 -0.565 0.666 0.128 0.016 RESID 83 (G): 0.830 ----- 1.528 0.003 ----- -0.020 RESID 84 (A): 2.305 -0.022 0.966 0.464 0.159 0.260 RESID 85 (A): -0.255 -0.120 -0.817 0.389 -0.012 0.418 RESID 86 (K): -2.896 -0.092 -0.421 0.265 0.130 0.534 RESID 87 (S): -0.378 0.137 0.081 -0.003 0.122 0.159 RESID 88 (K): -0.434 0.284 -0.507 -0.787 -0.148 0.324 RESID 89 (L): -1.003 0.177 -0.231 0.169 -0.034 -0.273 RESID 90 (N): 0.696 -0.002 -3.375 0.281 0.632 -0.047 RESID 91 (D): 0.980 -0.014 1.084 0.236 -0.635 0.520 RESID 92 (A): 1.023 -0.069 -0.678 0.605 -0.318 0.631 RESID 93 (V): -1.430 0.137 0.762 -0.247 0.512 -0.246 RESID 94 (E): 1.143 0.079 0.060 -0.443 0.018 0.316 RESID 95 (Y): 1.430 -0.021 0.750 0.092 0.137 0.794 RESID 96 (V): -1.249 -0.118 -0.167 -0.498 0.524 0.004 RESID 97 (S): -0.253 -0.113 0.220 -0.686 0.339 -0.118 RESID 98 (G): 0.719 ----- 0.489 0.677 ----- 0.359 RESID 99 (R): 0.608 -0.045 -0.432 -0.084 -0.415 0.188 RESID 100 (V): -0.519 0.193 0.592 -0.526 0.221 -0.313 RESID 101 (H): 0.323 0.512 0.255 -1.466 -0.381 0.458 RESID 102 (G): -0.617 ----- 0.836 0.603 ----- 0.041 RESID 103 (E): 3.219 -0.010 2.754 1.131 -0.791 0.590 RESID 104 (E): -1.522 0.002 0.123 -0.182 -0.559 -0.301 RESID 105 (D): 0.760 0.314 ----- -2.015 1.473 0.025 RESID 106 (P): ----- -0.099 1.511 0.572 -0.236 ----- RESID 107 (T): -0.196 -0.215 1.691 1.017 -0.949 0.552 RESID 108 (K): -1.278 -0.110 -0.212 0.256 -0.928 -0.550 DATA CS_STAT_INFO N RMS: 2.046 ppm Count: 101 Average Difference: 0.091 +/- 2.054 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 120 Average Difference: -0.080 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 1.172 ppm Count: 102 Average Difference: -0.047 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 107 Average Difference: 0.101 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 0.951 ppm Count: 94 Average Difference: -0.053 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 101 Average Difference: -0.085 +/- 0.375 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 4.748 -0.202 RESID 2 (S): CA 58.499 58.499 57.275 1.224 RESID 2 (S): CB 64.011 64.011 64.383 -0.372 RESID 3 (D): HA 4.602 4.602 4.904 -0.302 RESID 3 (D): C 176.010 176.010 175.441 0.569 RESID 3 (D): CA 54.736 54.736 53.779 0.957 RESID 3 (D): CB 41.269 41.269 41.318 -0.049 RESID 4 (A): N 123.253 123.253 126.230 -2.977 RESID 4 (A): HA 4.326 4.326 4.515 -0.189 RESID 4 (A): C 178.097 178.097 177.520 0.577 RESID 4 (A): CA 52.847 52.847 51.823 1.024 RESID 4 (A): CB 19.323 19.323 19.883 -0.560 RESID 4 (A): H 8.095 8.095 8.327 -0.232 RESID 5 (G): N 107.651 107.651 106.269 1.382 RESID 5 (G): C 174.828 174.828 173.939 0.889 RESID 5 (G): CA 45.448 45.448 44.283 1.165 RESID 5 (G): H 8.167 8.167 8.395 -0.228 RESID 6 (R): N 120.230 120.230 120.120 0.110 RESID 6 (R): HA 4.349 4.349 4.226 0.123 RESID 6 (R): C 176.562 176.562 176.098 0.464 RESID 6 (R): CA 56.399 56.399 56.515 -0.116 RESID 6 (R): CB 30.831 30.831 30.864 -0.033 RESID 6 (R): H 8.060 8.060 8.441 -0.381 RESID 7 (K): N 121.076 121.076 118.492 2.584 RESID 7 (K): HA 4.257 4.257 4.109 0.148 RESID 7 (K): C 177.010 177.010 177.299 -0.289 RESID 7 (K): CA 56.920 56.920 56.332 0.588 RESID 7 (K): CB 32.831 32.831 31.666 1.165 RESID 7 (K): H 8.181 8.181 8.675 -0.494 RESID 8 (G): N 108.196 108.196 109.533 -1.337 RESID 8 (G): C 174.828 174.828 175.901 -1.073 RESID 8 (G): CA 45.829 45.829 46.791 -0.962 RESID 8 (G): H 8.141 8.141 8.679 -0.538 RESID 9 (F): N 120.374 120.374 125.310 -4.936 RESID 9 (F): HA 4.392 4.392 4.566 -0.174 RESID 9 (F): C 176.898 176.898 177.396 -0.498 RESID 9 (F): CA 59.980 59.980 58.616 1.364 RESID 9 (F): CB 39.553 39.553 39.124 0.429 RESID 9 (F): H 8.072 8.072 8.125 -0.053 RESID 10 (G): N 107.944 107.944 108.657 -0.713 RESID 10 (G): C 175.441 175.441 175.446 -0.005 RESID 10 (G): CA 46.822 46.822 47.667 -0.845 RESID 10 (G): H 8.431 8.431 8.700 -0.269 RESID 11 (E): N 121.098 121.098 121.868 -0.770 RESID 11 (E): HA 4.100 4.100 4.030 0.070 RESID 11 (E): C 175.234 175.234 179.396 -4.162 RESID 11 (E): CA 58.971 58.971 60.147 -1.175 RESID 11 (E): CB 29.898 29.898 29.496 0.402 RESID 11 (E): H 8.003 8.003 8.583 -0.580 RESID 12 (K): N 119.103 119.103 118.157 0.946 RESID 12 (K): HA 4.144 4.144 3.961 0.183 RESID 12 (K): C 178.520 178.520 178.867 -0.347 RESID 12 (K): CA 58.337 58.337 58.307 0.030 RESID 12 (K): CB 32.394 32.394 31.554 0.840 RESID 12 (K): H 7.930 7.930 7.371 0.559 RESID 13 (A): N 121.534 121.534 122.462 -0.928 RESID 13 (A): HA 4.011 4.011 3.928 0.083 RESID 13 (A): C 178.364 178.364 179.735 -1.371 RESID 13 (A): CA 54.728 54.728 55.240 -0.512 RESID 13 (A): CB 18.460 18.460 17.799 0.660 RESID 13 (A): H 8.216 8.216 8.374 -0.158 RESID 14 (S): N 111.263 111.263 112.489 -1.226 RESID 14 (S): HA 4.114 4.114 4.135 -0.021 RESID 14 (S): C 176.148 176.148 176.926 -0.778 RESID 14 (S): CA 61.159 61.159 61.256 -0.097 RESID 14 (S): CB 63.250 63.250 62.944 0.305 RESID 14 (S): H 8.000 8.000 8.132 -0.132 RESID 15 (E): N 119.902 119.902 120.798 -0.896 RESID 15 (E): HA 4.166 4.166 4.134 0.032 RESID 15 (E): C 177.493 177.493 177.810 -0.317 RESID 15 (E): CA 58.013 58.013 58.678 -0.665 RESID 15 (E): CB 29.941 29.941 29.651 0.290 RESID 15 (E): H 7.724 7.724 7.398 0.326 RESID 16 (A): N 120.687 120.687 122.258 -1.571 RESID 16 (A): HA 4.261 4.261 4.018 0.243 RESID 16 (A): C 177.933 177.933 179.184 -1.251 RESID 16 (A): CA 53.775 53.775 54.961 -1.186 RESID 16 (A): CB 19.544 19.544 18.982 0.562 RESID 16 (A): H 7.726 7.726 8.114 -0.388 RESID 17 (L): N 116.559 116.559 116.093 0.466 RESID 17 (L): HA 4.359 4.359 4.190 0.169 RESID 17 (L): C 176.277 176.277 177.600 -1.323 RESID 17 (L): CA 54.934 54.934 56.846 -1.912 RESID 17 (L): CB 42.564 42.564 41.557 1.007 RESID 17 (L): H 7.634 7.634 7.548 0.086 RESID 18 (K): N 120.269 120.269 119.652 0.617 RESID 18 (K): HA 4.567 4.567 4.266 0.301 RESID 18 (K): CA 54.489 54.489 55.889 -1.400 RESID 18 (K): CB 32.520 32.520 32.276 0.244 RESID 18 (K): H 7.761 7.761 7.553 0.208 RESID 19 (P): HA 4.443 4.443 4.398 0.045 RESID 19 (P): C 176.984 176.984 175.920 1.064 RESID 19 (P): CA 63.833 63.833 63.197 0.636 RESID 19 (P): CB 32.247 32.247 32.316 -0.070 RESID 20 (D): N 119.103 119.103 116.990 2.113 RESID 20 (D): HA 4.602 4.602 4.728 -0.126 RESID 20 (D): C 176.639 176.639 175.653 0.986 RESID 20 (D): CA 54.497 54.497 54.049 0.448 RESID 20 (D): CB 41.231 41.231 41.164 0.067 RESID 20 (D): H 8.383 8.383 8.229 0.154 RESID 21 (S): N 115.970 115.970 115.128 0.842 RESID 21 (S): HA 4.376 4.376 4.715 -0.339 RESID 21 (S): C 174.889 174.889 175.165 -0.276 RESID 21 (S): CA 59.093 59.093 57.525 1.568 RESID 21 (S): CB 63.860 63.860 64.162 -0.302 RESID 21 (S): H 8.054 8.054 7.628 0.426 RESID 22 (Q): N 120.766 120.766 119.946 0.820 RESID 22 (Q): HA 4.278 4.278 4.250 0.028 RESID 22 (Q): C 175.984 175.984 176.425 -0.441 RESID 22 (Q): CA 56.739 56.739 56.881 -0.142 RESID 22 (Q): CB 29.191 29.191 28.819 0.372 RESID 22 (Q): H 8.452 8.452 8.600 -0.147 RESID 23 (K): N 120.410 120.410 117.203 3.207 RESID 23 (K): HA 4.337 4.337 3.962 0.375 RESID 23 (K): C 176.191 176.191 176.992 -0.801 RESID 23 (K): CA 56.208 56.208 57.044 -0.836 RESID 23 (K): CB 33.736 33.736 32.323 1.413 RESID 23 (K): H 7.935 7.935 7.734 0.201 RESID 24 (S): N 117.302 117.302 115.115 2.187 RESID 24 (S): HA 4.492 4.492 4.428 0.064 RESID 24 (S): C 175.717 175.717 175.787 -0.070 RESID 24 (S): CA 58.145 58.145 59.528 -1.383 RESID 24 (S): CB 63.815 63.815 62.932 0.883 RESID 24 (S): H 8.365 8.365 8.711 -0.346 RESID 25 (Y): N 121.904 121.904 122.125 -0.221 RESID 25 (Y): HA 4.382 4.382 4.427 -0.045 RESID 25 (Y): C 177.752 177.752 177.071 0.681 RESID 25 (Y): CA 60.945 60.945 60.947 -0.002 RESID 25 (Y): CB 37.821 37.821 37.931 -0.110 RESID 25 (Y): H 8.205 8.205 8.446 -0.241 RESID 26 (A): N 121.123 121.123 120.875 0.248 RESID 26 (A): HA 4.057 4.057 3.956 0.101 RESID 26 (A): C 179.037 179.037 179.982 -0.945 RESID 26 (A): CA 55.537 55.537 55.413 0.124 RESID 26 (A): CB 18.474 18.474 18.003 0.471 RESID 26 (A): H 8.233 8.233 7.824 0.409 RESID 27 (E): N 117.313 117.313 118.147 -0.834 RESID 27 (E): HA 4.017 4.017 4.118 -0.101 RESID 27 (E): C 179.166 179.166 179.069 0.097 RESID 27 (E): CA 59.478 59.478 59.406 0.072 RESID 27 (E): CB 29.866 29.866 29.758 0.108 RESID 27 (E): H 7.922 7.922 7.921 0.001 RESID 28 (Q): N 118.602 118.602 119.075 -0.473 RESID 28 (Q): HA 4.188 4.188 3.965 0.223 RESID 28 (Q): C 179.132 179.132 178.844 0.288 RESID 28 (Q): CA 58.845 58.845 58.686 0.159 RESID 28 (Q): CB 29.382 29.382 28.421 0.961 RESID 28 (Q): H 8.179 8.179 7.734 0.445 RESID 29 (G): N 107.984 107.984 107.078 0.906 RESID 29 (G): C 174.518 174.518 175.756 -1.238 RESID 29 (G): CA 47.586 47.586 46.814 0.772 RESID 29 (G): H 8.804 8.804 8.705 0.099 RESID 30 (K): N 121.339 121.339 122.321 -0.982 RESID 30 (K): HA 3.961 3.961 3.899 0.062 RESID 30 (K): C 178.925 178.925 178.843 0.082 RESID 30 (K): CA 60.400 60.400 59.946 0.454 RESID 30 (K): CB 32.427 32.427 32.352 0.075 RESID 30 (K): H 8.406 8.406 7.447 0.959 RESID 31 (E): N 119.880 119.880 118.844 1.036 RESID 31 (E): HA 4.040 4.040 4.069 -0.029 RESID 31 (E): C 177.761 177.761 178.795 -1.034 RESID 31 (E): CA 59.531 59.531 58.634 0.897 RESID 31 (E): CB 29.531 29.531 29.136 0.395 RESID 31 (E): H 8.090 8.090 8.165 -0.075 RESID 32 (Y): N 119.786 119.786 120.464 -0.678 RESID 32 (Y): HA 4.271 4.271 4.193 0.078 RESID 32 (Y): C 178.054 178.054 177.655 0.399 RESID 32 (Y): CA 61.720 61.720 61.984 -0.264 RESID 32 (Y): CB 38.931 38.931 38.755 0.176 RESID 32 (Y): H 8.052 8.052 7.713 0.339 RESID 33 (I): N 116.856 116.856 117.958 -1.102 RESID 33 (I): HA 3.792 3.792 3.688 0.104 RESID 33 (I): C 177.519 177.519 178.021 -0.502 RESID 33 (I): CA 64.019 64.019 64.930 -0.911 RESID 33 (I): CB 38.111 38.111 37.493 0.618 RESID 33 (I): H 8.249 8.249 8.238 0.011 RESID 34 (T): N 114.203 114.203 115.575 -1.372 RESID 34 (T): HA 3.934 3.934 3.958 -0.024 RESID 34 (T): C 176.579 176.579 176.391 0.188 RESID 34 (T): CA 66.459 66.459 67.479 -1.020 RESID 34 (T): CB 68.845 68.845 68.593 0.252 RESID 34 (T): H 8.254 8.254 8.055 0.199 RESID 35 (D): N 121.116 121.116 120.335 0.781 RESID 35 (D): HA 4.496 4.496 4.468 0.028 RESID 35 (D): C 177.933 177.933 178.076 -0.143 RESID 35 (D): CA 57.062 57.062 56.660 0.402 RESID 35 (D): CB 41.828 41.828 40.812 1.016 RESID 35 (D): H 7.880 7.880 7.818 0.062 RESID 36 (K): N 116.457 116.457 119.368 -2.911 RESID 36 (K): HA 4.157 4.157 4.058 0.099 RESID 36 (K): C 177.968 177.968 178.608 -0.640 RESID 36 (K): CA 56.871 56.871 58.793 -1.922 RESID 36 (K): CB 31.913 31.913 32.263 -0.350 RESID 36 (K): H 7.677 7.677 7.293 0.384 RESID 37 (A): N 121.588 121.588 121.126 0.462 RESID 37 (A): HA 4.005 4.005 4.060 -0.055 RESID 37 (A): C 178.795 178.795 179.958 -1.163 RESID 37 (A): CA 55.331 55.331 54.918 0.413 RESID 37 (A): CB 18.474 18.474 18.172 0.303 RESID 37 (A): H 8.296 8.296 8.046 0.250 RESID 38 (D): N 116.490 116.490 118.221 -1.731 RESID 38 (D): HA 4.409 4.409 4.482 -0.073 RESID 38 (D): C 178.347 178.347 178.380 -0.033 RESID 38 (D): CA 56.729 56.729 57.044 -0.315 RESID 38 (D): CB 41.048 41.048 41.058 -0.010 RESID 38 (D): H 8.046 8.046 7.622 0.424 RESID 39 (K): N 118.627 118.627 120.618 -1.991 RESID 39 (K): HA 4.148 4.148 4.068 0.080 RESID 39 (K): C 178.588 178.588 179.032 -0.444 RESID 39 (K): CA 58.226 58.226 59.512 -1.286 RESID 39 (K): CB 32.657 32.657 32.590 0.067 RESID 39 (K): H 7.757 7.757 7.422 0.335 RESID 40 (V): N 116.146 116.146 119.139 -2.993 RESID 40 (V): HA 3.909 3.909 3.767 0.142 RESID 40 (V): C 176.683 176.683 177.443 -0.760 RESID 40 (V): CA 64.408 64.408 65.092 -0.684 RESID 40 (V): CB 32.334 32.334 31.272 1.062 RESID 40 (V): H 7.792 7.792 8.268 -0.476 RESID 41 (A): N 122.561 122.561 121.044 1.517 RESID 41 (A): HA 4.123 4.123 4.240 -0.117 RESID 41 (A): C 179.106 179.106 179.842 -0.736 RESID 41 (A): CA 54.529 54.529 54.590 -0.061 RESID 41 (A): CB 18.601 18.601 18.478 0.123 RESID 41 (A): H 8.094 8.094 7.469 0.625 RESID 42 (G): N 105.072 105.072 107.054 -1.982 RESID 42 (G): C 174.941 174.941 176.033 -1.092 RESID 42 (G): CA 46.027 46.027 46.415 -0.388 RESID 42 (G): H 8.044 8.044 8.279 -0.235 RESID 43 (K): N 119.123 119.123 119.708 -0.585 RESID 43 (K): HA 4.341 4.341 4.187 0.154 RESID 43 (K): C 176.631 176.631 176.701 -0.070 RESID 43 (K): CA 56.797 56.797 56.654 0.144 RESID 43 (K): CB 33.396 33.396 32.795 0.601 RESID 43 (K): H 7.834 7.834 8.223 -0.389 RESID 44 (V): N 116.413 116.413 119.239 -2.826 RESID 44 (V): HA 4.146 4.146 4.165 -0.019 RESID 44 (V): C 175.018 175.018 174.363 0.655 RESID 44 (V): CA 62.331 62.331 60.897 1.434 RESID 44 (V): CB 32.641 32.641 33.272 -0.631 RESID 44 (V): H 7.650 7.650 7.075 0.575 RESID 45 (Q): N 122.078 122.078 128.241 -6.163 RESID 45 (Q): HA 4.659 4.659 4.652 0.007 RESID 45 (Q): CA 53.664 53.664 52.573 1.091 RESID 45 (Q): CB 29.329 29.329 28.450 0.879 RESID 45 (Q): H 8.154 8.154 8.441 -0.287 RESID 46 (P): HA 4.433 4.433 4.502 -0.069 RESID 46 (P): C 177.329 177.329 176.801 0.528 RESID 46 (P): CA 63.754 63.754 62.613 1.141 RESID 46 (P): CB 32.231 32.231 32.539 -0.308 RESID 47 (E): N 119.456 119.456 118.173 1.283 RESID 47 (E): HA 4.211 4.211 4.086 0.125 RESID 47 (E): C 176.484 176.484 176.101 0.383 RESID 47 (E): CA 57.468 57.468 57.982 -0.514 RESID 47 (E): CB 30.329 30.329 29.580 0.749 RESID 47 (E): H 8.491 8.491 8.331 0.160 RESID 48 (D): N 119.108 119.108 116.116 2.992 RESID 48 (D): HA 4.585 4.585 4.774 -0.190 RESID 48 (D): C 175.863 175.863 174.954 0.909 RESID 48 (D): CA 54.579 54.579 52.651 1.928 RESID 48 (D): CB 41.131 41.131 43.144 -2.013 RESID 48 (D): H 8.137 8.137 7.798 0.339 RESID 49 (N): N 117.714 117.714 116.973 0.741 RESID 49 (N): HA 4.665 4.665 4.654 0.011 RESID 49 (N): C 174.975 174.975 174.179 0.796 RESID 49 (N): CA 53.728 53.728 53.718 0.010 RESID 49 (N): CB 39.131 39.131 39.515 -0.384 RESID 49 (N): H 8.173 8.173 8.375 -0.202 RESID 50 (K): N 120.215 120.215 119.053 1.162 RESID 50 (K): HA 4.308 4.308 4.462 -0.154 RESID 50 (K): C 176.950 176.950 175.286 1.664 RESID 50 (K): CA 56.828 56.828 55.490 1.338 RESID 50 (K): CB 33.031 33.031 34.002 -0.971 RESID 50 (K): H 8.098 8.098 7.843 0.255 RESID 51 (G): N 109.286 109.286 106.814 2.472 RESID 51 (G): C 175.251 175.251 174.948 0.303 RESID 51 (G): CA 45.913 45.913 45.398 0.515 RESID 51 (G): H 8.295 8.295 8.378 -0.083 RESID 52 (V): N 119.528 119.528 120.222 -0.694 RESID 52 (V): HA 3.864 3.864 4.091 -0.227 RESID 52 (V): C 176.372 176.372 176.839 -0.467 RESID 52 (V): CA 64.346 64.346 63.633 0.713 RESID 52 (V): CB 32.230 32.230 31.993 0.237 RESID 52 (V): H 7.940 7.940 8.072 -0.132 RESID 53 (F): N 118.265 118.265 118.437 -0.172 RESID 53 (F): HA 4.593 4.593 4.549 0.044 RESID 53 (F): C 176.441 176.441 177.630 -1.189 RESID 53 (F): CA 58.676 58.676 59.271 -0.595 RESID 53 (F): CB 38.635 38.635 39.183 -0.548 RESID 53 (F): H 8.046 8.046 8.071 -0.025 RESID 54 (Q): N 119.441 119.441 119.642 -0.201 RESID 54 (Q): HA 4.171 4.171 4.104 0.067 RESID 54 (Q): C 177.166 177.166 178.575 -1.409 RESID 54 (Q): CA 57.549 57.549 59.408 -1.859 RESID 54 (Q): CB 29.499 29.499 28.214 1.285 RESID 54 (Q): H 7.978 7.978 8.727 -0.749 RESID 55 (G): N 107.822 107.822 106.631 1.191 RESID 55 (G): C 175.294 175.294 175.606 -0.312 RESID 55 (G): CA 46.188 46.188 46.151 0.037 RESID 55 (G): H 8.120 8.120 8.407 -0.287 RESID 56 (V): N 119.174 119.174 121.354 -2.180 RESID 56 (V): HA 3.972 3.972 3.608 0.364 RESID 56 (V): C 176.527 176.527 177.693 -1.166 RESID 56 (V): CA 64.004 64.004 66.409 -2.405 RESID 56 (V): CB 32.192 32.192 31.768 0.424 RESID 56 (V): H 7.774 7.774 7.979 -0.205 RESID 57 (H): N 119.221 119.221 117.843 1.378 RESID 57 (H): HA 4.542 4.542 4.216 0.326 RESID 57 (H): CA 56.973 56.973 58.053 -1.079 RESID 57 (H): CB 29.608 29.608 29.847 -0.239 RESID 57 (H): H 8.201 8.201 7.957 0.244 RESID 58 (D): HA 4.580 4.580 4.433 0.147 RESID 58 (D): C 177.097 177.097 177.884 -0.787 RESID 58 (D): CA 55.021 55.021 56.161 -1.140 RESID 58 (D): CB 41.236 41.236 40.886 0.350 RESID 59 (S): N 116.347 116.347 116.373 -0.026 RESID 59 (S): HA 4.372 4.372 4.110 0.262 RESID 59 (S): C 175.087 175.087 175.912 -0.825 RESID 59 (S): CA 59.207 59.207 61.578 -2.371 RESID 59 (S): CB 63.780 63.780 63.117 0.663 RESID 59 (S): H 8.134 8.134 7.891 0.243 RESID 60 (A): N 125.097 125.097 121.196 3.901 RESID 60 (A): HA 4.253 4.253 4.127 0.126 RESID 60 (A): C 178.192 178.192 178.483 -0.291 RESID 60 (A): CA 53.561 53.561 54.230 -0.669 RESID 60 (A): CB 19.078 19.078 18.870 0.208 RESID 60 (A): H 8.203 8.203 7.715 0.488 RESID 61 (E): N 118.432 118.432 118.770 -0.338 RESID 61 (E): HA 4.200 4.200 4.313 -0.113 RESID 61 (E): C 177.036 177.036 177.359 -0.323 RESID 61 (E): CA 57.224 57.224 57.558 -0.334 RESID 61 (E): CB 30.228 30.228 30.050 0.178 RESID 61 (E): H 8.095 8.095 7.491 0.604 RESID 62 (K): N 120.770 120.770 118.760 2.010 RESID 62 (K): HA 4.297 4.297 4.200 0.097 RESID 62 (K): C 177.450 177.450 176.506 0.944 RESID 62 (K): CA 56.826 56.826 56.580 0.246 RESID 62 (K): CB 32.943 32.943 33.244 -0.301 RESID 62 (K): H 7.969 7.969 8.233 -0.264 RESID 63 (G): N 108.912 108.912 108.013 0.899 RESID 63 (G): C 174.432 174.432 173.493 0.939 RESID 63 (G): CA 45.751 45.751 44.964 0.787 RESID 63 (G): H 8.287 8.287 8.295 -0.008 RESID 64 (K): N 120.529 120.529 121.992 -1.463 RESID 64 (K): HA 4.298 4.298 4.780 -0.482 RESID 64 (K): C 176.622 176.622 174.754 1.868 RESID 64 (K): CA 56.731 56.731 55.063 1.668 RESID 64 (K): CB 33.117 33.117 34.084 -0.967 RESID 64 (K): H 8.019 8.019 8.416 -0.397 RESID 65 (D): N 120.673 120.673 117.999 2.674 RESID 65 (D): HA 4.580 4.580 4.613 -0.033 RESID 65 (D): C 176.226 176.226 175.126 1.100 RESID 65 (D): CA 54.783 54.783 53.145 1.638 RESID 65 (D): CB 41.172 41.172 42.845 -1.673 RESID 65 (D): H 8.296 8.296 8.273 0.023 RESID 66 (N): N 118.902 118.902 117.129 1.773 RESID 66 (N): HA 4.690 4.690 4.411 0.279 RESID 66 (N): C 175.217 175.217 173.348 1.869 RESID 66 (N): CA 53.475 53.475 53.870 -0.395 RESID 66 (N): CB 39.117 39.117 38.915 0.202 RESID 66 (N): H 8.212 8.212 8.514 -0.302 RESID 67 (A): N 124.149 124.149 122.562 1.587 RESID 67 (A): HA 4.300 4.300 4.504 -0.204 RESID 67 (A): C 177.890 177.890 175.219 2.671 RESID 67 (A): CA 53.053 53.053 52.299 0.754 RESID 67 (A): CB 19.427 19.427 20.735 -1.308 RESID 67 (A): H 8.212 8.212 8.259 -0.047 RESID 68 (E): N 119.216 119.216 118.853 0.363 RESID 68 (E): HA 4.271 4.271 4.351 -0.080 RESID 68 (E): C 177.243 177.243 177.251 -0.008 RESID 68 (E): CA 56.797 56.797 56.079 0.718 RESID 68 (E): CB 30.159 30.159 32.071 -1.912 RESID 68 (E): H 8.286 8.286 8.532 -0.246 RESID 69 (G): N 109.637 109.637 109.201 0.436 RESID 69 (G): C 174.371 174.371 173.476 0.895 RESID 69 (G): CA 45.634 45.634 45.340 0.294 RESID 69 (G): H 8.293 8.293 8.026 0.267 RESID 70 (Q): N 119.629 119.629 118.304 1.325 RESID 70 (Q): HA 4.393 4.393 4.014 0.379 RESID 70 (Q): C 176.502 176.502 175.486 1.016 RESID 70 (Q): CA 56.046 56.046 56.196 -0.150 RESID 70 (Q): CB 29.627 29.627 28.129 1.498 RESID 70 (Q): H 8.201 8.201 8.626 -0.425 RESID 71 (G): N 109.977 109.977 110.193 -0.216 RESID 71 (G): C 173.992 173.992 173.520 0.472 RESID 71 (G): CA 45.634 45.634 44.307 1.327 RESID 71 (G): H 8.424 8.424 7.937 0.487 RESID 72 (E): N 120.532 120.532 119.234 1.298 RESID 72 (E): HA 4.411 4.411 4.246 0.165 RESID 72 (E): C 176.639 176.639 175.933 0.706 RESID 72 (E): CA 56.618 56.618 56.332 0.286 RESID 72 (E): CB 30.731 30.731 30.091 0.640 RESID 72 (E): H 8.244 8.244 8.390 -0.146 RESID 73 (S): N 117.827 117.827 113.054 4.773 RESID 73 (S): HA 4.589 4.589 4.241 0.348 RESID 73 (S): C 175.475 175.475 175.258 0.217 RESID 73 (S): CA 58.064 58.064 57.890 0.174 RESID 73 (S): CB 64.761 64.761 63.182 1.579 RESID 73 (S): H 8.689 8.689 8.498 0.191 RESID 74 (L): N 124.414 124.414 125.243 -0.829 RESID 74 (L): HA 4.201 4.201 4.055 0.146 RESID 74 (L): C 178.735 178.735 177.806 0.929 RESID 74 (L): CA 57.895 57.895 57.639 0.256 RESID 74 (L): CB 41.934 41.934 41.827 0.107 RESID 74 (L): H 8.514 8.514 8.499 0.015 RESID 75 (A): N 120.291 120.291 120.092 0.199 RESID 75 (A): HA 3.990 3.990 3.975 0.015 RESID 75 (A): C 179.046 179.046 180.078 -1.032 RESID 75 (A): CA 55.267 55.267 54.993 0.274 RESID 75 (A): CB 18.594 18.594 17.625 0.969 RESID 75 (A): H 8.160 8.160 8.275 -0.115 RESID 76 (D): N 117.288 117.288 117.434 -0.146 RESID 76 (D): HA 4.406 4.406 4.541 -0.135 RESID 76 (D): C 178.476 178.476 178.654 -0.178 RESID 76 (D): CA 57.133 57.133 56.987 0.146 RESID 76 (D): CB 40.652 40.652 41.026 -0.374 RESID 76 (D): H 7.773 7.773 8.153 -0.380 RESID 77 (Q): N 119.454 119.454 118.954 0.500 RESID 77 (Q): HA 4.162 4.162 4.162 -0.000 RESID 77 (Q): C 178.037 178.037 178.111 -0.074 RESID 77 (Q): CA 58.381 58.381 58.365 0.016 RESID 77 (Q): CB 29.480 29.480 28.841 0.639 RESID 77 (Q): H 7.994 7.994 7.661 0.333 RESID 78 (A): N 121.577 121.577 123.094 -1.517 RESID 78 (A): HA 4.149 4.149 4.148 0.001 RESID 78 (A): C 178.977 178.977 179.433 -0.456 RESID 78 (A): CA 55.131 55.131 55.278 -0.147 RESID 78 (A): CB 18.655 18.655 18.228 0.427 RESID 78 (A): H 8.498 8.498 8.626 -0.128 RESID 79 (R): N 117.138 117.138 118.458 -1.320 RESID 79 (R): HA 4.012 4.012 4.009 0.003 RESID 79 (R): C 175.449 175.449 178.634 -3.185 RESID 79 (R): CA 59.503 59.503 59.492 0.011 RESID 79 (R): CB 30.146 30.146 29.891 0.255 RESID 79 (R): H 8.101 8.101 7.738 0.363 RESID 80 (D): N 120.784 120.784 119.491 1.293 RESID 80 (D): HA 4.513 4.513 4.507 0.006 RESID 80 (D): C 178.882 178.882 178.394 0.488 RESID 80 (D): CA 56.876 56.876 56.834 0.042 RESID 80 (D): CB 40.328 40.328 40.815 -0.487 RESID 80 (D): H 8.000 8.000 7.644 0.356 RESID 81 (Y): N 120.298 120.298 121.486 -1.188 RESID 81 (Y): HA 4.431 4.431 4.287 0.143 RESID 81 (Y): C 177.855 177.855 177.746 0.109 RESID 81 (Y): CA 60.834 60.834 60.369 0.465 RESID 81 (Y): CB 38.478 38.478 38.644 -0.166 RESID 81 (Y): H 8.127 8.127 7.567 0.560 RESID 82 (M): N 118.452 118.452 118.355 0.097 RESID 82 (M): HA 4.239 4.239 4.040 0.199 RESID 82 (M): C 178.175 178.175 179.418 -1.243 RESID 82 (M): CA 58.757 58.757 58.532 0.225 RESID 82 (M): CB 32.631 32.631 32.139 0.492 RESID 82 (M): H 8.382 8.382 8.781 -0.399 RESID 83 (G): N 106.740 106.740 106.478 0.262 RESID 83 (G): C 176.717 176.717 175.009 1.708 RESID 83 (G): CA 47.331 47.331 47.157 0.174 RESID 83 (G): H 8.308 8.308 7.980 0.328 RESID 84 (A): N 125.357 125.357 124.106 1.251 RESID 84 (A): HA 4.287 4.287 3.922 0.365 RESID 84 (A): C 180.149 180.149 179.048 1.101 RESID 84 (A): CA 54.648 54.648 55.080 -0.431 RESID 84 (A): CB 18.541 18.541 18.312 0.229 RESID 84 (A): H 7.905 7.905 7.500 0.405 RESID 85 (A): N 121.332 121.332 121.017 0.315 RESID 85 (A): HA 4.025 4.025 3.892 0.133 RESID 85 (A): C 178.847 178.847 179.750 -0.903 RESID 85 (A): CA 55.283 55.283 55.017 0.266 RESID 85 (A): CB 18.487 18.487 17.941 0.546 RESID 85 (A): H 8.341 8.341 7.566 0.775 RESID 86 (K): N 116.980 116.980 118.359 -1.379 RESID 86 (K): HA 3.872 3.872 3.861 0.011 RESID 86 (K): C 178.485 178.485 178.985 -0.500 RESID 86 (K): CA 60.193 60.193 58.954 1.239 RESID 86 (K): CB 32.331 32.331 31.496 0.835 RESID 86 (K): H 8.360 8.360 7.459 0.901 RESID 87 (S): N 113.632 113.632 114.902 -1.270 RESID 87 (S): HA 4.299 4.299 4.156 0.143 RESID 87 (S): C 176.467 176.467 176.744 -0.277 RESID 87 (S): CA 61.614 61.614 61.413 0.201 RESID 87 (S): CB 63.064 63.064 62.931 0.133 RESID 87 (S): H 7.863 7.863 7.770 0.093 RESID 88 (K): N 120.925 120.925 121.341 -0.416 RESID 88 (K): HA 4.345 4.345 4.026 0.319 RESID 88 (K): C 178.502 178.502 179.169 -0.667 RESID 88 (K): CA 57.696 57.696 58.698 -1.002 RESID 88 (K): CB 32.011 32.011 32.068 -0.057 RESID 88 (K): H 7.843 7.843 7.749 0.094 RESID 89 (L): N 119.955 119.955 121.943 -1.988 RESID 89 (L): HA 4.105 4.105 4.007 0.098 RESID 89 (L): C 178.209 178.209 178.660 -0.451 RESID 89 (L): CA 58.197 58.197 57.606 0.591 RESID 89 (L): CB 41.631 41.631 40.835 0.796 RESID 89 (L): H 8.174 8.174 8.581 -0.407 RESID 90 (N): N 117.013 117.013 117.519 -0.506 RESID 90 (N): HA 4.393 4.393 4.351 0.042 RESID 90 (N): C 174.164 174.164 178.094 -3.930 RESID 90 (N): CA 57.166 57.166 56.670 0.496 RESID 90 (N): CB 38.952 38.952 38.200 0.752 RESID 90 (N): H 8.223 8.223 8.014 0.209 RESID 91 (D): N 119.959 119.959 119.602 0.357 RESID 91 (D): HA 4.457 4.457 4.538 -0.081 RESID 91 (D): C 178.804 178.804 177.573 1.231 RESID 91 (D): CA 57.438 57.438 57.265 0.173 RESID 91 (D): CB 40.179 40.179 41.136 -0.958 RESID 91 (D): H 8.043 8.043 7.759 0.284 RESID 92 (A): N 123.900 123.900 123.157 0.743 RESID 92 (A): HA 4.203 4.203 4.237 -0.034 RESID 92 (A): C 178.951 178.951 179.835 -0.884 RESID 92 (A): CA 55.537 55.537 54.894 0.643 RESID 92 (A): CB 18.504 18.504 18.743 -0.239 RESID 92 (A): H 8.256 8.256 7.524 0.732 RESID 93 (V): N 118.228 118.228 119.498 -1.270 RESID 93 (V): HA 3.594 3.594 3.552 0.042 RESID 93 (V): C 178.761 178.761 178.107 0.654 RESID 93 (V): CA 67.157 67.157 66.747 0.410 RESID 93 (V): CB 31.795 31.795 30.416 1.379 RESID 93 (V): H 8.449 8.449 8.800 -0.351 RESID 94 (E): N 120.485 120.485 119.357 1.128 RESID 94 (E): HA 4.045 4.045 3.954 0.091 RESID 94 (E): C 179.347 179.347 179.351 -0.004 RESID 94 (E): CA 59.631 59.631 60.016 -0.385 RESID 94 (E): CB 29.531 29.531 29.499 0.032 RESID 94 (E): H 8.175 8.175 7.831 0.344 RESID 95 (Y): N 120.806 120.806 119.797 1.009 RESID 95 (Y): HA 4.228 4.228 4.284 -0.056 RESID 95 (Y): C 178.407 178.407 177.678 0.729 RESID 95 (Y): CA 61.561 61.561 61.263 0.298 RESID 95 (Y): CB 38.631 38.631 38.641 -0.010 RESID 95 (Y): H 8.197 8.197 7.394 0.803 RESID 96 (V): N 118.584 118.584 119.522 -0.938 RESID 96 (V): HA 3.483 3.483 3.645 -0.162 RESID 96 (V): C 177.752 177.752 178.199 -0.447 RESID 96 (V): CA 66.680 66.680 66.129 0.551 RESID 96 (V): CB 32.022 32.022 30.815 1.207 RESID 96 (V): H 8.525 8.525 8.556 -0.031 RESID 97 (S): N 114.566 114.566 114.461 0.105 RESID 97 (S): HA 4.080 4.080 4.124 -0.044 RESID 97 (S): C 176.803 176.803 176.588 0.215 RESID 97 (S): CA 61.800 61.800 62.086 -0.286 RESID 97 (S): CB 63.258 63.258 62.890 0.368 RESID 97 (S): H 8.642 8.642 8.846 -0.204 RESID 98 (G): N 107.586 107.586 106.678 0.908 RESID 98 (G): C 175.553 175.553 174.961 0.592 RESID 98 (G): CA 46.556 46.556 45.720 0.836 RESID 98 (G): H 7.926 7.926 7.551 0.375 RESID 99 (R): N 119.948 119.948 119.907 0.041 RESID 99 (R): HA 4.203 4.203 4.376 -0.173 RESID 99 (R): C 177.830 177.830 178.597 -0.767 RESID 99 (R): CA 57.129 57.129 57.601 -0.472 RESID 99 (R): CB 30.212 30.212 30.872 -0.660 RESID 99 (R): H 7.611 7.611 7.353 0.258 RESID 100 (V): N 116.709 116.709 121.491 -4.782 RESID 100 (V): HA 3.940 3.940 3.691 0.249 RESID 100 (V): C 176.381 176.381 177.081 -0.700 RESID 100 (V): CA 63.931 63.931 65.445 -1.514 RESID 100 (V): CB 32.331 32.331 31.401 0.930 RESID 100 (V): H 7.906 7.906 8.773 -0.867 RESID 101 (H): N 117.584 117.584 118.723 -1.139 RESID 101 (H): HA 4.775 4.775 4.246 0.529 RESID 101 (H): C 175.484 175.484 176.402 -0.918 RESID 101 (H): CA 55.862 55.862 58.771 -2.909 RESID 101 (H): CB 29.517 29.517 29.530 -0.013 RESID 101 (H): H 8.061 8.061 7.889 0.172 RESID 102 (G): N 109.164 109.164 105.910 3.254 RESID 102 (G): C 174.121 174.121 174.373 -0.252 RESID 102 (G): CA 45.719 45.719 45.454 0.265 RESID 102 (G): H 7.990 7.990 7.956 0.034 RESID 103 (E): N 120.493 120.493 120.071 0.422 RESID 103 (E): HA 4.315 4.315 4.479 -0.164 RESID 103 (E): C 176.467 176.467 175.431 1.036 RESID 103 (E): CA 56.451 56.451 54.612 1.839 RESID 103 (E): CB 30.731 30.731 31.899 -1.168 RESID 103 (E): H 8.320 8.320 7.923 0.397 RESID 104 (E): N 122.018 122.018 122.211 -0.193 RESID 104 (E): HA 4.263 4.263 4.052 0.211 RESID 104 (E): C 175.820 175.820 175.676 0.144 RESID 104 (E): CA 56.480 56.480 58.100 -1.620 RESID 104 (E): CB 30.654 30.654 29.553 1.101 RESID 104 (E): H 8.358 8.358 8.491 -0.133 RESID 105 (D): N 122.625 122.625 122.968 -0.343 RESID 105 (D): HA 4.898 4.898 4.823 0.075 RESID 105 (D): CA 51.728 51.728 52.886 -1.158 RESID 105 (D): CB 41.614 41.614 43.374 -1.760 RESID 105 (D): H 8.350 8.350 7.916 0.434 RESID 106 (P): HA 4.466 4.466 4.523 -0.057 RESID 106 (P): C 177.605 177.605 176.282 1.323 RESID 106 (P): CA 63.921 63.921 63.205 0.716 RESID 106 (P): CB 32.296 32.296 32.142 0.154 RESID 107 (T): N 111.954 111.954 115.585 -3.631 RESID 107 (T): HA 4.281 4.281 4.640 -0.359 RESID 107 (T): C 174.889 174.889 173.535 1.354 RESID 107 (T): CA 62.896 62.896 62.288 0.607 RESID 107 (T): CB 69.593 69.593 70.991 -1.398 RESID 107 (T): H 8.355 8.355 8.186 0.169 RESID 108 (K): N 123.177 123.177 122.769 0.408 RESID 108 (K): HA 4.355 4.355 4.446 -0.091 RESID 108 (K): C 175.406 175.406 174.818 0.588 RESID 108 (K): CA 56.252 56.252 56.968 -0.716 RESID 108 (K): CB 32.964 32.964 32.205 0.759 RESID 108 (K): H 7.739 7.739 8.651 -0.912 N HA C CA CB H RESID 3 (D): ----- -0.302 0.569 0.957 -0.049 ----- RESID 4 (A): -2.977 -0.189 0.577 1.024 -0.560 -0.232 RESID 5 (G): 1.382 ----- 0.889 1.165 ----- -0.228 RESID 6 (R): 0.110 0.123 0.464 -0.116 -0.033 -0.381 RESID 7 (K): 2.584 0.148 -0.289 0.588 1.165 -0.494 RESID 8 (G): -1.337 ----- -1.073 -0.962 ----- -0.538 RESID 9 (F): -4.936 -0.174 -0.498 1.364 0.429 -0.053 RESID 10 (G): -0.713 ----- -0.005 -0.845 ----- -0.269 RESID 11 (E): -0.770 0.070 -4.162 -1.175 0.402 -0.580 RESID 12 (K): 0.946 0.183 -0.347 0.030 0.840 0.559 RESID 13 (A): -0.928 0.083 -1.371 -0.512 0.660 -0.158 RESID 14 (S): -1.226 -0.021 -0.778 -0.097 0.305 -0.132 RESID 15 (E): -0.896 0.032 -0.317 -0.665 0.290 0.326 RESID 16 (A): -1.571 0.243 -1.251 -1.186 0.562 -0.388 RESID 17 (L): 0.466 0.169 -1.323 -1.912 1.007 0.086 RESID 18 (K): 0.617 0.301 ----- -1.400 0.244 0.208 RESID 19 (P): ----- 0.045 1.064 0.636 -0.070 ----- RESID 20 (D): 2.113 -0.126 0.986 0.448 0.067 0.154 RESID 21 (S): 0.842 -0.339 -0.276 1.568 -0.302 0.426 RESID 22 (Q): 0.820 0.028 -0.441 -0.142 0.372 -0.147 RESID 23 (K): 3.207 0.375 -0.801 -0.836 1.413 0.201 RESID 24 (S): 2.187 0.064 -0.070 -1.383 0.883 -0.346 RESID 25 (Y): -0.221 -0.045 0.681 -0.002 -0.110 -0.241 RESID 26 (A): 0.248 0.101 -0.945 0.124 0.471 0.409 RESID 27 (E): -0.834 -0.101 0.097 0.072 0.108 0.001 RESID 28 (Q): -0.473 0.223 0.288 0.159 0.961 0.445 RESID 29 (G): 0.906 ----- -1.238 0.772 ----- 0.099 RESID 30 (K): -0.982 0.062 0.082 0.454 0.075 0.959 RESID 31 (E): 1.036 -0.029 -1.034 0.897 0.395 -0.075 RESID 32 (Y): -0.678 0.078 0.399 -0.264 0.176 0.339 RESID 33 (I): -1.102 0.104 -0.502 -0.911 0.618 0.011 RESID 34 (T): -1.372 -0.024 0.188 -1.020 0.252 0.199 RESID 35 (D): 0.781 0.028 -0.143 0.402 1.016 0.062 RESID 36 (K): -2.911 0.099 -0.640 -1.922 -0.350 0.384 RESID 37 (A): 0.462 -0.055 -1.163 0.413 0.303 0.250 RESID 38 (D): -1.731 -0.073 -0.033 -0.315 -0.010 0.424 RESID 39 (K): -1.991 0.080 -0.444 -1.286 0.067 0.335 RESID 40 (V): -2.993 0.142 -0.760 -0.684 1.062 -0.476 RESID 41 (A): 1.517 -0.117 -0.736 -0.061 0.123 0.625 RESID 42 (G): -1.982 ----- -1.092 -0.388 ----- -0.235 RESID 43 (K): -0.585 0.154 -0.070 0.144 0.601 -0.389 RESID 44 (V): -2.826 -0.019 0.655 1.434 -0.631 0.575 RESID 45 (Q): -6.163 0.007 ----- 1.091 0.879 -0.287 RESID 46 (P): ----- -0.069 0.528 1.141 -0.308 ----- RESID 47 (E): 1.283 0.125 0.383 -0.514 0.749 0.160 RESID 48 (D): 2.992 -0.190 0.909 1.928 -2.013 0.339 RESID 49 (N): 0.741 0.011 0.796 0.010 -0.384 -0.202 RESID 50 (K): 1.162 -0.154 1.664 1.338 -0.971 0.255 RESID 51 (G): 2.472 ----- 0.303 0.515 ----- -0.083 RESID 52 (V): -0.694 -0.227 -0.467 0.713 0.237 -0.132 RESID 53 (F): -0.172 0.044 -1.189 -0.595 -0.548 -0.025 RESID 54 (Q): -0.201 0.067 -1.409 -1.859 1.285 -0.749 RESID 55 (G): 1.191 ----- -0.312 0.037 ----- -0.287 RESID 56 (V): -2.180 0.364 -1.166 -2.405 0.424 -0.205 RESID 57 (H): 1.378 0.326 ----- -1.079 -0.239 0.244 RESID 58 (D): ----- 0.147 -0.787 -1.140 0.350 ----- RESID 59 (S): -0.026 0.262 -0.825 -2.371 0.663 0.243 RESID 60 (A): 3.901 0.126 -0.291 -0.669 0.208 0.488 RESID 61 (E): -0.338 -0.113 -0.323 -0.334 0.178 0.604 RESID 62 (K): 2.010 0.097 0.944 0.246 -0.301 -0.264 RESID 63 (G): 0.899 ----- 0.939 0.787 ----- -0.008 RESID 64 (K): -1.463 -0.482 1.868 1.668 -0.967 -0.397 RESID 65 (D): 2.674 -0.033 1.100 1.638 -1.673 0.023 RESID 66 (N): 1.773 0.279 1.869 -0.395 0.202 -0.302 RESID 67 (A): 1.587 -0.204 2.671 0.754 -1.308 -0.047 RESID 68 (E): 0.363 -0.080 -0.008 0.718 -1.912 -0.246 RESID 69 (G): 0.436 ----- 0.895 0.294 ----- 0.267 RESID 70 (Q): 1.325 0.379 1.016 -0.150 1.498 -0.425 RESID 71 (G): -0.216 ----- 0.472 1.327 ----- 0.487 RESID 72 (E): 1.298 0.165 0.706 0.286 0.640 -0.146 RESID 73 (S): 4.773 0.348 0.217 0.174 1.579 0.191 RESID 74 (L): -0.829 0.146 0.929 0.256 0.107 0.015 RESID 75 (A): 0.199 0.015 -1.032 0.274 0.969 -0.115 RESID 76 (D): -0.146 -0.135 -0.178 0.146 -0.374 -0.380 RESID 77 (Q): 0.500 -0.000 -0.074 0.016 0.639 0.333 RESID 78 (A): -1.517 0.001 -0.456 -0.147 0.427 -0.128 RESID 79 (R): -1.320 0.003 -3.185 0.011 0.255 0.363 RESID 80 (D): 1.293 0.006 0.488 0.042 -0.487 0.356 RESID 81 (Y): -1.188 0.143 0.109 0.465 -0.166 0.560 RESID 82 (M): 0.097 0.199 -1.243 0.225 0.492 -0.399 RESID 83 (G): 0.262 ----- 1.708 0.174 ----- 0.328 RESID 84 (A): 1.251 0.365 1.101 -0.431 0.229 0.405 RESID 85 (A): 0.315 0.133 -0.903 0.266 0.546 0.775 RESID 86 (K): -1.379 0.011 -0.500 1.239 0.835 0.901 RESID 87 (S): -1.270 0.143 -0.277 0.201 0.133 0.093 RESID 88 (K): -0.416 0.319 -0.667 -1.002 -0.057 0.094 RESID 89 (L): -1.988 0.098 -0.451 0.591 0.796 -0.407 RESID 90 (N): -0.506 0.042 -3.930 0.496 0.752 0.209 RESID 91 (D): 0.357 -0.081 1.231 0.173 -0.958 0.284 RESID 92 (A): 0.743 -0.034 -0.884 0.643 -0.239 0.732 RESID 93 (V): -1.270 0.042 0.654 0.410 1.379 -0.351 RESID 94 (E): 1.128 0.091 -0.004 -0.385 0.032 0.344 RESID 95 (Y): 1.009 -0.056 0.729 0.298 -0.010 0.803 RESID 96 (V): -0.938 -0.162 -0.447 0.551 1.207 -0.031 RESID 97 (S): 0.105 -0.044 0.215 -0.286 0.368 -0.204 RESID 98 (G): 0.908 ----- 0.592 0.836 ----- 0.375 RESID 99 (R): 0.041 -0.173 -0.767 -0.472 -0.660 0.258 RESID 100 (V): -4.782 0.249 -0.700 -1.514 0.930 -0.867 RESID 101 (H): -1.139 0.529 -0.918 -2.909 -0.013 0.172 RESID 102 (G): 3.254 ----- -0.252 0.265 ----- 0.034 RESID 103 (E): 0.422 -0.164 1.036 1.839 -1.168 0.397 RESID 104 (E): -0.193 0.211 0.144 -1.620 1.101 -0.133 RESID 105 (D): -0.343 0.075 ----- -1.158 -1.760 0.434 RESID 106 (P): ----- -0.057 1.323 0.716 0.154 ----- RESID 107 (T): -3.631 -0.359 1.354 0.607 -1.398 0.169 RESID 108 (K): 0.408 -0.091 0.588 -0.716 0.759 -0.912 DATA CS_STAT_INFO N RMS: 1.778 ppm Count: 101 Average Difference: 0.055 +/- 1.786 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 120 Average Difference: -0.069 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 102 Average Difference: 0.088 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 0.956 ppm Count: 107 Average Difference: 0.009 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 0.766 ppm Count: 94 Average Difference: -0.165 +/- 0.752 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 101 Average Difference: -0.057 +/- 0.380 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 5.301 -0.755 RESID 2 (S): CA 58.499 58.499 57.175 1.324 RESID 2 (S): CB 64.011 64.011 65.494 -1.483 RESID 3 (D): HA 4.602 4.602 5.349 -0.747 RESID 3 (D): C 176.010 176.010 174.162 1.848 RESID 3 (D): CA 54.736 54.736 53.940 0.796 RESID 3 (D): CB 41.269 41.269 42.868 -1.599 RESID 4 (A): N 123.253 123.253 122.131 1.122 RESID 4 (A): HA 4.326 4.326 5.227 -0.901 RESID 4 (A): C 178.097 178.097 176.043 2.054 RESID 4 (A): CA 52.847 52.847 52.048 0.799 RESID 4 (A): CB 19.323 19.323 20.673 -1.350 RESID 4 (A): H 8.095 8.095 9.114 -1.019 RESID 5 (G): N 107.651 107.651 107.769 -0.118 RESID 5 (G): C 174.828 174.828 173.189 1.639 RESID 5 (G): CA 45.448 45.448 44.196 1.252 RESID 5 (G): H 8.167 8.167 8.902 -0.735 RESID 6 (R): N 120.230 120.230 120.558 -0.328 RESID 6 (R): HA 4.349 4.349 4.705 -0.356 RESID 6 (R): C 176.562 176.562 175.887 0.675 RESID 6 (R): CA 56.399 56.399 56.194 0.205 RESID 6 (R): CB 30.831 30.831 31.858 -1.027 RESID 6 (R): H 8.060 8.060 8.592 -0.532 RESID 7 (K): N 121.076 121.076 121.146 -0.070 RESID 7 (K): HA 4.257 4.257 4.530 -0.273 RESID 7 (K): C 177.010 177.010 177.860 -0.850 RESID 7 (K): CA 56.920 56.920 55.465 1.455 RESID 7 (K): CB 32.831 32.831 34.306 -1.475 RESID 7 (K): H 8.181 8.181 8.297 -0.116 RESID 8 (G): N 108.196 108.196 108.696 -0.500 RESID 8 (G): C 174.828 174.828 175.626 -0.798 RESID 8 (G): CA 45.829 45.829 46.200 -0.371 RESID 8 (G): H 8.141 8.141 8.631 -0.490 RESID 9 (F): N 120.374 120.374 120.950 -0.576 RESID 9 (F): HA 4.392 4.392 4.613 -0.221 RESID 9 (F): C 176.898 176.898 176.917 -0.019 RESID 9 (F): CA 59.980 59.980 58.470 1.510 RESID 9 (F): CB 39.553 39.553 39.298 0.255 RESID 9 (F): H 8.072 8.072 8.240 -0.168 RESID 10 (G): N 107.944 107.944 108.420 -0.476 RESID 10 (G): C 175.441 175.441 175.996 -0.555 RESID 10 (G): CA 46.822 46.822 47.249 -0.427 RESID 10 (G): H 8.431 8.431 8.619 -0.188 RESID 11 (E): N 121.098 121.098 121.556 -0.458 RESID 11 (E): HA 4.100 4.100 3.989 0.111 RESID 11 (E): C 175.234 175.234 179.132 -3.898 RESID 11 (E): CA 58.971 58.971 59.792 -0.821 RESID 11 (E): CB 29.898 29.898 29.626 0.272 RESID 11 (E): H 8.003 8.003 7.980 0.023 RESID 12 (K): N 119.103 119.103 118.645 0.458 RESID 12 (K): HA 4.144 4.144 4.027 0.117 RESID 12 (K): C 178.520 178.520 178.973 -0.453 RESID 12 (K): CA 58.337 58.337 59.061 -0.724 RESID 12 (K): CB 32.394 32.394 32.223 0.171 RESID 12 (K): H 7.930 7.930 7.625 0.305 RESID 13 (A): N 121.534 121.534 122.580 -1.046 RESID 13 (A): HA 4.011 4.011 4.117 -0.106 RESID 13 (A): C 178.364 178.364 180.038 -1.674 RESID 13 (A): CA 54.728 54.728 55.312 -0.584 RESID 13 (A): CB 18.460 18.460 18.068 0.392 RESID 13 (A): H 8.216 8.216 8.641 -0.425 RESID 14 (S): N 111.263 111.263 112.420 -1.157 RESID 14 (S): HA 4.114 4.114 4.201 -0.087 RESID 14 (S): C 176.148 176.148 176.865 -0.717 RESID 14 (S): CA 61.159 61.159 61.510 -0.350 RESID 14 (S): CB 63.250 63.250 62.926 0.324 RESID 14 (S): H 8.000 8.000 8.225 -0.225 RESID 15 (E): N 119.902 119.902 120.541 -0.639 RESID 15 (E): HA 4.166 4.166 4.143 0.023 RESID 15 (E): C 177.493 177.493 178.223 -0.730 RESID 15 (E): CA 58.013 58.013 58.847 -0.834 RESID 15 (E): CB 29.941 29.941 29.526 0.415 RESID 15 (E): H 7.724 7.724 7.496 0.228 RESID 16 (A): N 120.687 120.687 121.745 -1.058 RESID 16 (A): HA 4.261 4.261 4.094 0.167 RESID 16 (A): C 177.933 177.933 179.217 -1.284 RESID 16 (A): CA 53.775 53.775 54.832 -1.057 RESID 16 (A): CB 19.544 19.544 19.146 0.398 RESID 16 (A): H 7.726 7.726 8.244 -0.518 RESID 17 (L): N 116.559 116.559 115.534 1.025 RESID 17 (L): HA 4.359 4.359 4.394 -0.035 RESID 17 (L): C 176.277 176.277 177.481 -1.204 RESID 17 (L): CA 54.934 54.934 56.344 -1.410 RESID 17 (L): CB 42.564 42.564 41.701 0.863 RESID 17 (L): H 7.634 7.634 7.565 0.069 RESID 18 (K): N 120.269 120.269 120.140 0.129 RESID 18 (K): HA 4.567 4.567 4.195 0.372 RESID 18 (K): CA 54.489 54.489 55.824 -1.335 RESID 18 (K): CB 32.520 32.520 32.149 0.371 RESID 18 (K): H 7.761 7.761 7.686 0.075 RESID 19 (P): HA 4.443 4.443 4.397 0.046 RESID 19 (P): C 176.984 176.984 175.927 1.057 RESID 19 (P): CA 63.833 63.833 63.262 0.571 RESID 19 (P): CB 32.247 32.247 32.417 -0.170 RESID 20 (D): N 119.103 119.103 116.157 2.946 RESID 20 (D): HA 4.602 4.602 4.623 -0.021 RESID 20 (D): C 176.639 176.639 175.379 1.260 RESID 20 (D): CA 54.497 54.497 53.615 0.882 RESID 20 (D): CB 41.231 41.231 42.231 -1.000 RESID 20 (D): H 8.383 8.383 8.174 0.209 RESID 21 (S): N 115.970 115.970 117.045 -1.075 RESID 21 (S): HA 4.376 4.376 4.387 -0.011 RESID 21 (S): C 174.889 174.889 173.848 1.041 RESID 21 (S): CA 59.093 59.093 59.557 -0.464 RESID 21 (S): CB 63.860 63.860 62.875 0.985 RESID 21 (S): H 8.054 8.054 8.305 -0.251 RESID 22 (Q): N 120.766 120.766 125.408 -4.642 RESID 22 (Q): HA 4.278 4.278 4.501 -0.223 RESID 22 (Q): C 175.984 175.984 174.942 1.042 RESID 22 (Q): CA 56.739 56.739 54.604 2.135 RESID 22 (Q): CB 29.191 29.191 31.241 -2.050 RESID 22 (Q): H 8.452 8.452 8.271 0.181 RESID 23 (K): N 120.410 120.410 120.631 -0.221 RESID 23 (K): HA 4.337 4.337 4.665 -0.328 RESID 23 (K): C 176.191 176.191 174.822 1.369 RESID 23 (K): CA 56.208 56.208 56.191 0.017 RESID 23 (K): CB 33.736 33.736 31.771 1.965 RESID 23 (K): H 7.935 7.935 8.495 -0.560 RESID 24 (S): N 117.302 117.302 115.346 1.956 RESID 24 (S): HA 4.492 4.492 4.636 -0.144 RESID 24 (S): C 175.717 175.717 173.928 1.789 RESID 24 (S): CA 58.145 58.145 57.037 1.108 RESID 24 (S): CB 63.815 63.815 64.445 -0.630 RESID 24 (S): H 8.365 8.365 7.487 0.878 RESID 25 (Y): N 121.904 121.904 122.300 -0.396 RESID 25 (Y): HA 4.382 4.382 4.098 0.284 RESID 25 (Y): C 177.752 177.752 176.909 0.843 RESID 25 (Y): CA 60.945 60.945 61.839 -0.894 RESID 25 (Y): CB 37.821 37.821 38.311 -0.490 RESID 25 (Y): H 8.205 8.205 8.997 -0.792 RESID 26 (A): N 121.123 121.123 120.856 0.267 RESID 26 (A): HA 4.057 4.057 3.932 0.125 RESID 26 (A): C 179.037 179.037 179.951 -0.914 RESID 26 (A): CA 55.537 55.537 55.116 0.421 RESID 26 (A): CB 18.474 18.474 18.231 0.243 RESID 26 (A): H 8.233 8.233 8.387 -0.154 RESID 27 (E): N 117.313 117.313 118.160 -0.847 RESID 27 (E): HA 4.017 4.017 4.074 -0.057 RESID 27 (E): C 179.166 179.166 179.035 0.131 RESID 27 (E): CA 59.478 59.478 59.276 0.202 RESID 27 (E): CB 29.866 29.866 29.740 0.126 RESID 27 (E): H 7.922 7.922 7.928 -0.006 RESID 28 (Q): N 118.602 118.602 119.081 -0.479 RESID 28 (Q): HA 4.188 4.188 3.932 0.256 RESID 28 (Q): C 179.132 179.132 178.772 0.360 RESID 28 (Q): CA 58.845 58.845 58.694 0.151 RESID 28 (Q): CB 29.382 29.382 28.397 0.985 RESID 28 (Q): H 8.179 8.179 7.876 0.303 RESID 29 (G): N 107.984 107.984 106.857 1.127 RESID 29 (G): C 174.518 174.518 175.678 -1.160 RESID 29 (G): CA 47.586 47.586 46.650 0.936 RESID 29 (G): H 8.804 8.804 8.416 0.388 RESID 30 (K): N 121.339 121.339 122.126 -0.787 RESID 30 (K): HA 3.961 3.961 3.869 0.092 RESID 30 (K): C 178.925 178.925 179.157 -0.232 RESID 30 (K): CA 60.400 60.400 60.186 0.214 RESID 30 (K): CB 32.427 32.427 32.237 0.190 RESID 30 (K): H 8.406 8.406 7.457 0.949 RESID 31 (E): N 119.880 119.880 118.422 1.458 RESID 31 (E): HA 4.040 4.040 4.010 0.030 RESID 31 (E): C 177.761 177.761 179.058 -1.297 RESID 31 (E): CA 59.531 59.531 59.216 0.315 RESID 31 (E): CB 29.531 29.531 29.484 0.047 RESID 31 (E): H 8.090 8.090 8.138 -0.048 RESID 32 (Y): N 119.786 119.786 121.194 -1.408 RESID 32 (Y): HA 4.271 4.271 4.159 0.112 RESID 32 (Y): C 178.054 178.054 177.821 0.233 RESID 32 (Y): CA 61.720 61.720 61.810 -0.090 RESID 32 (Y): CB 38.931 38.931 38.554 0.377 RESID 32 (Y): H 8.052 8.052 7.755 0.297 RESID 33 (I): N 116.856 116.856 117.979 -1.123 RESID 33 (I): HA 3.792 3.792 3.693 0.099 RESID 33 (I): C 177.519 177.519 178.086 -0.567 RESID 33 (I): CA 64.019 64.019 64.966 -0.947 RESID 33 (I): CB 38.111 38.111 37.598 0.513 RESID 33 (I): H 8.249 8.249 8.171 0.078 RESID 34 (T): N 114.203 114.203 115.666 -1.463 RESID 34 (T): HA 3.934 3.934 3.968 -0.034 RESID 34 (T): C 176.579 176.579 176.631 -0.052 RESID 34 (T): CA 66.459 66.459 67.196 -0.737 RESID 34 (T): CB 68.845 68.845 68.290 0.555 RESID 34 (T): H 8.254 8.254 8.067 0.187 RESID 35 (D): N 121.116 121.116 120.543 0.573 RESID 35 (D): HA 4.496 4.496 4.430 0.066 RESID 35 (D): C 177.933 177.933 178.161 -0.228 RESID 35 (D): CA 57.062 57.062 57.315 -0.253 RESID 35 (D): CB 41.828 41.828 40.917 0.911 RESID 35 (D): H 7.880 7.880 7.845 0.035 RESID 36 (K): N 116.457 116.457 119.330 -2.873 RESID 36 (K): HA 4.157 4.157 4.065 0.092 RESID 36 (K): C 177.968 177.968 178.645 -0.677 RESID 36 (K): CA 56.871 56.871 58.855 -1.984 RESID 36 (K): CB 31.913 31.913 32.287 -0.374 RESID 36 (K): H 7.677 7.677 7.278 0.399 RESID 37 (A): N 121.588 121.588 121.138 0.450 RESID 37 (A): HA 4.005 4.005 4.111 -0.106 RESID 37 (A): C 178.795 178.795 179.738 -0.943 RESID 37 (A): CA 55.331 55.331 54.935 0.396 RESID 37 (A): CB 18.474 18.474 18.159 0.315 RESID 37 (A): H 8.296 8.296 8.024 0.272 RESID 38 (D): N 116.490 116.490 118.755 -2.265 RESID 38 (D): HA 4.409 4.409 4.483 -0.074 RESID 38 (D): C 178.347 178.347 178.365 -0.018 RESID 38 (D): CA 56.729 56.729 57.262 -0.533 RESID 38 (D): CB 41.048 41.048 41.067 -0.019 RESID 38 (D): H 8.046 8.046 7.603 0.443 RESID 39 (K): N 118.627 118.627 120.740 -2.113 RESID 39 (K): HA 4.148 4.148 4.075 0.073 RESID 39 (K): C 178.588 178.588 179.003 -0.415 RESID 39 (K): CA 58.226 58.226 59.608 -1.382 RESID 39 (K): CB 32.657 32.657 32.599 0.058 RESID 39 (K): H 7.757 7.757 7.679 0.078 RESID 40 (V): N 116.146 116.146 118.798 -2.652 RESID 40 (V): HA 3.909 3.909 3.683 0.226 RESID 40 (V): C 176.683 176.683 176.567 0.116 RESID 40 (V): CA 64.408 64.408 65.856 -1.448 RESID 40 (V): CB 32.334 32.334 31.880 0.454 RESID 40 (V): H 7.792 7.792 7.984 -0.192 RESID 41 (A): N 122.561 122.561 120.587 1.974 RESID 41 (A): HA 4.123 4.123 4.243 -0.120 RESID 41 (A): C 179.106 179.106 180.118 -1.012 RESID 41 (A): CA 54.529 54.529 54.568 -0.039 RESID 41 (A): CB 18.601 18.601 18.696 -0.095 RESID 41 (A): H 8.094 8.094 7.403 0.691 RESID 42 (G): N 105.072 105.072 107.009 -1.937 RESID 42 (G): C 174.941 174.941 175.913 -0.972 RESID 42 (G): CA 46.027 46.027 46.697 -0.669 RESID 42 (G): H 8.044 8.044 8.342 -0.298 RESID 43 (K): N 119.123 119.123 118.889 0.234 RESID 43 (K): HA 4.341 4.341 4.151 0.190 RESID 43 (K): C 176.631 176.631 176.744 -0.113 RESID 43 (K): CA 56.797 56.797 56.617 0.180 RESID 43 (K): CB 33.396 33.396 32.364 1.032 RESID 43 (K): H 7.834 7.834 8.040 -0.206 RESID 44 (V): N 116.413 116.413 120.162 -3.749 RESID 44 (V): HA 4.146 4.146 4.086 0.060 RESID 44 (V): C 175.018 175.018 175.533 -0.515 RESID 44 (V): CA 62.331 62.331 61.831 0.500 RESID 44 (V): CB 32.641 32.641 32.385 0.256 RESID 44 (V): H 7.650 7.650 7.361 0.289 RESID 45 (Q): N 122.078 122.078 117.228 4.850 RESID 45 (Q): HA 4.659 4.659 4.097 0.562 RESID 45 (Q): CA 53.664 53.664 55.930 -2.266 RESID 45 (Q): CB 29.329 29.329 26.324 3.005 RESID 45 (Q): H 8.154 8.154 8.470 -0.316 RESID 46 (P): HA 4.433 4.433 4.519 -0.086 RESID 46 (P): C 177.329 177.329 177.417 -0.088 RESID 46 (P): CA 63.754 63.754 62.314 1.440 RESID 46 (P): CB 32.231 32.231 32.370 -0.139 RESID 47 (E): N 119.456 119.456 118.323 1.133 RESID 47 (E): HA 4.211 4.211 4.010 0.201 RESID 47 (E): C 176.484 176.484 176.553 -0.069 RESID 47 (E): CA 57.468 57.468 58.430 -0.962 RESID 47 (E): CB 30.329 30.329 29.447 0.882 RESID 47 (E): H 8.491 8.491 8.396 0.095 RESID 48 (D): N 119.108 119.108 119.676 -0.568 RESID 48 (D): HA 4.585 4.585 4.675 -0.090 RESID 48 (D): C 175.863 175.863 175.441 0.422 RESID 48 (D): CA 54.579 54.579 54.032 0.547 RESID 48 (D): CB 41.131 41.131 39.111 2.020 RESID 48 (D): H 8.137 8.137 8.410 -0.273 RESID 49 (N): N 117.714 117.714 119.002 -1.288 RESID 49 (N): HA 4.665 4.665 4.784 -0.119 RESID 49 (N): C 174.975 174.975 173.607 1.368 RESID 49 (N): CA 53.728 53.728 53.043 0.685 RESID 49 (N): CB 39.131 39.131 41.462 -2.331 RESID 49 (N): H 8.173 8.173 8.033 0.140 RESID 50 (K): N 120.215 120.215 121.369 -1.154 RESID 50 (K): HA 4.308 4.308 4.538 -0.230 RESID 50 (K): C 176.950 176.950 176.381 0.569 RESID 50 (K): CA 56.828 56.828 56.491 0.337 RESID 50 (K): CB 33.031 33.031 31.644 1.387 RESID 50 (K): H 8.098 8.098 8.439 -0.341 RESID 51 (G): N 109.286 109.286 112.302 -3.016 RESID 51 (G): C 175.251 175.251 174.755 0.496 RESID 51 (G): CA 45.913 45.913 45.357 0.556 RESID 51 (G): H 8.295 8.295 8.786 -0.491 RESID 52 (V): N 119.528 119.528 120.868 -1.340 RESID 52 (V): HA 3.864 3.864 3.691 0.173 RESID 52 (V): C 176.372 176.372 177.287 -0.915 RESID 52 (V): CA 64.346 64.346 64.852 -0.506 RESID 52 (V): CB 32.230 32.230 31.911 0.319 RESID 52 (V): H 7.940 7.940 8.257 -0.317 RESID 53 (F): N 118.265 118.265 119.103 -0.838 RESID 53 (F): HA 4.593 4.593 4.264 0.329 RESID 53 (F): C 176.441 176.441 177.872 -1.431 RESID 53 (F): CA 58.676 58.676 61.221 -2.545 RESID 53 (F): CB 38.635 38.635 39.002 -0.367 RESID 53 (F): H 8.046 8.046 8.008 0.038 RESID 54 (Q): N 119.441 119.441 119.447 -0.006 RESID 54 (Q): HA 4.171 4.171 4.062 0.109 RESID 54 (Q): C 177.166 177.166 178.765 -1.599 RESID 54 (Q): CA 57.549 57.549 58.953 -1.404 RESID 54 (Q): CB 29.499 29.499 28.405 1.094 RESID 54 (Q): H 7.978 7.978 8.483 -0.505 RESID 55 (G): N 107.822 107.822 107.360 0.462 RESID 55 (G): C 175.294 175.294 175.489 -0.195 RESID 55 (G): CA 46.188 46.188 47.095 -0.907 RESID 55 (G): H 8.120 8.120 8.256 -0.136 RESID 56 (V): N 119.174 119.174 120.259 -1.085 RESID 56 (V): HA 3.972 3.972 3.693 0.279 RESID 56 (V): C 176.527 176.527 176.940 -0.413 RESID 56 (V): CA 64.004 64.004 65.203 -1.199 RESID 56 (V): CB 32.192 32.192 31.659 0.534 RESID 56 (V): H 7.774 7.774 7.420 0.354 RESID 57 (H): N 119.221 119.221 116.424 2.797 RESID 57 (H): HA 4.542 4.542 4.652 -0.110 RESID 57 (H): CA 56.973 56.973 57.843 -0.870 RESID 57 (H): CB 29.608 29.608 31.018 -1.410 RESID 57 (H): H 8.201 8.201 7.953 0.248 RESID 58 (D): HA 4.580 4.580 4.369 0.211 RESID 58 (D): C 177.097 177.097 178.105 -1.008 RESID 58 (D): CA 55.021 55.021 57.173 -2.152 RESID 58 (D): CB 41.236 41.236 40.198 1.038 RESID 59 (S): N 116.347 116.347 115.829 0.518 RESID 59 (S): HA 4.372 4.372 4.178 0.194 RESID 59 (S): C 175.087 175.087 175.879 -0.792 RESID 59 (S): CA 59.207 59.207 60.541 -1.334 RESID 59 (S): CB 63.780 63.780 63.115 0.664 RESID 59 (S): H 8.134 8.134 7.866 0.268 RESID 60 (A): N 125.097 125.097 123.663 1.434 RESID 60 (A): HA 4.253 4.253 4.096 0.157 RESID 60 (A): C 178.192 178.192 178.394 -0.202 RESID 60 (A): CA 53.561 53.561 53.620 -0.059 RESID 60 (A): CB 19.078 19.078 18.488 0.590 RESID 60 (A): H 8.203 8.203 7.322 0.881 RESID 61 (E): N 118.432 118.432 119.060 -0.628 RESID 61 (E): HA 4.200 4.200 4.064 0.136 RESID 61 (E): C 177.036 177.036 176.891 0.145 RESID 61 (E): CA 57.224 57.224 57.876 -0.652 RESID 61 (E): CB 30.228 30.228 29.976 0.252 RESID 61 (E): H 8.095 8.095 7.813 0.282 RESID 62 (K): N 120.770 120.770 118.187 2.583 RESID 62 (K): HA 4.297 4.297 4.006 0.291 RESID 62 (K): C 177.450 177.450 175.241 2.209 RESID 62 (K): CA 56.826 56.826 56.372 0.454 RESID 62 (K): CB 32.943 32.943 32.163 0.780 RESID 62 (K): H 7.969 7.969 7.952 0.017 RESID 63 (G): N 108.912 108.912 111.002 -2.090 RESID 63 (G): C 174.432 174.432 173.946 0.486 RESID 63 (G): CA 45.751 45.751 44.633 1.119 RESID 63 (G): H 8.287 8.287 8.392 -0.105 RESID 64 (K): N 120.529 120.529 126.279 -5.750 RESID 64 (K): HA 4.298 4.298 4.687 -0.389 RESID 64 (K): C 176.622 176.622 175.031 1.591 RESID 64 (K): CA 56.731 56.731 56.399 0.332 RESID 64 (K): CB 33.117 33.117 33.090 0.027 RESID 64 (K): H 8.019 8.019 8.430 -0.411 RESID 65 (D): N 120.673 120.673 122.018 -1.345 RESID 65 (D): HA 4.580 4.580 4.657 -0.077 RESID 65 (D): C 176.226 176.226 175.265 0.961 RESID 65 (D): CA 54.783 54.783 53.604 1.179 RESID 65 (D): CB 41.172 41.172 41.823 -0.651 RESID 65 (D): H 8.296 8.296 8.166 0.130 RESID 66 (N): N 118.902 118.902 118.286 0.616 RESID 66 (N): HA 4.690 4.690 4.969 -0.279 RESID 66 (N): C 175.217 175.217 174.916 0.301 RESID 66 (N): CA 53.475 53.475 54.087 -0.612 RESID 66 (N): CB 39.117 39.117 39.580 -0.463 RESID 66 (N): H 8.212 8.212 9.004 -0.792 RESID 67 (A): N 124.149 124.149 123.866 0.283 RESID 67 (A): HA 4.300 4.300 4.039 0.261 RESID 67 (A): C 177.890 177.890 176.109 1.781 RESID 67 (A): CA 53.053 53.053 52.537 0.516 RESID 67 (A): CB 19.427 19.427 18.468 0.959 RESID 67 (A): H 8.212 8.212 8.133 0.079 RESID 68 (E): N 119.216 119.216 118.285 0.931 RESID 68 (E): HA 4.271 4.271 4.055 0.216 RESID 68 (E): C 177.243 177.243 175.690 1.553 RESID 68 (E): CA 56.797 56.797 56.497 0.300 RESID 68 (E): CB 30.159 30.159 29.876 0.283 RESID 68 (E): H 8.286 8.286 8.387 -0.101 RESID 69 (G): N 109.637 109.637 109.451 0.186 RESID 69 (G): C 174.371 174.371 173.692 0.679 RESID 69 (G): CA 45.634 45.634 44.723 0.911 RESID 69 (G): H 8.293 8.293 8.301 -0.008 RESID 70 (Q): N 119.629 119.629 119.475 0.154 RESID 70 (Q): HA 4.393 4.393 4.662 -0.269 RESID 70 (Q): C 176.502 176.502 175.360 1.142 RESID 70 (Q): CA 56.046 56.046 55.554 0.492 RESID 70 (Q): CB 29.627 29.627 29.757 -0.130 RESID 70 (Q): H 8.201 8.201 7.756 0.445 RESID 71 (G): N 109.977 109.977 108.390 1.587 RESID 71 (G): C 173.992 173.992 173.626 0.366 RESID 71 (G): CA 45.634 45.634 45.217 0.417 RESID 71 (G): H 8.424 8.424 8.512 -0.088 RESID 72 (E): N 120.532 120.532 119.330 1.202 RESID 72 (E): HA 4.411 4.411 4.651 -0.240 RESID 72 (E): C 176.639 176.639 175.080 1.559 RESID 72 (E): CA 56.618 56.618 55.767 0.851 RESID 72 (E): CB 30.731 30.731 31.823 -1.092 RESID 72 (E): H 8.244 8.244 8.359 -0.115 RESID 73 (S): N 117.827 117.827 117.174 0.653 RESID 73 (S): HA 4.589 4.589 4.720 -0.131 RESID 73 (S): C 175.475 175.475 174.478 0.997 RESID 73 (S): CA 58.064 58.064 58.187 -0.123 RESID 73 (S): CB 64.761 64.761 64.060 0.701 RESID 73 (S): H 8.689 8.689 8.648 0.041 RESID 74 (L): N 124.414 124.414 127.177 -2.763 RESID 74 (L): HA 4.201 4.201 4.038 0.163 RESID 74 (L): C 178.735 178.735 177.691 1.044 RESID 74 (L): CA 57.895 57.895 56.963 0.932 RESID 74 (L): CB 41.934 41.934 42.014 -0.080 RESID 74 (L): H 8.514 8.514 8.557 -0.043 RESID 75 (A): N 120.291 120.291 120.195 0.096 RESID 75 (A): HA 3.990 3.990 3.972 0.018 RESID 75 (A): C 179.046 179.046 180.027 -0.981 RESID 75 (A): CA 55.267 55.267 54.908 0.359 RESID 75 (A): CB 18.594 18.594 17.637 0.956 RESID 75 (A): H 8.160 8.160 8.269 -0.109 RESID 76 (D): N 117.288 117.288 117.377 -0.089 RESID 76 (D): HA 4.406 4.406 4.509 -0.103 RESID 76 (D): C 178.476 178.476 178.578 -0.102 RESID 76 (D): CA 57.133 57.133 57.300 -0.167 RESID 76 (D): CB 40.652 40.652 41.114 -0.461 RESID 76 (D): H 7.773 7.773 8.135 -0.362 RESID 77 (Q): N 119.454 119.454 119.026 0.428 RESID 77 (Q): HA 4.162 4.162 4.189 -0.027 RESID 77 (Q): C 178.037 178.037 178.190 -0.153 RESID 77 (Q): CA 58.381 58.381 58.092 0.289 RESID 77 (Q): CB 29.480 29.480 29.056 0.424 RESID 77 (Q): H 7.994 7.994 7.744 0.250 RESID 78 (A): N 121.577 121.577 123.124 -1.547 RESID 78 (A): HA 4.149 4.149 4.162 -0.013 RESID 78 (A): C 178.977 178.977 179.597 -0.620 RESID 78 (A): CA 55.131 55.131 55.250 -0.119 RESID 78 (A): CB 18.655 18.655 18.257 0.398 RESID 78 (A): H 8.498 8.498 8.323 0.175 RESID 79 (R): N 117.138 117.138 118.416 -1.278 RESID 79 (R): HA 4.012 4.012 4.057 -0.045 RESID 79 (R): C 175.449 175.449 178.655 -3.206 RESID 79 (R): CA 59.503 59.503 59.077 0.426 RESID 79 (R): CB 30.146 30.146 29.747 0.399 RESID 79 (R): H 8.101 8.101 7.736 0.365 RESID 80 (D): N 120.784 120.784 119.238 1.546 RESID 80 (D): HA 4.513 4.513 4.489 0.024 RESID 80 (D): C 178.882 178.882 178.576 0.306 RESID 80 (D): CA 56.876 56.876 57.562 -0.687 RESID 80 (D): CB 40.328 40.328 41.041 -0.713 RESID 80 (D): H 8.000 8.000 7.745 0.255 RESID 81 (Y): N 120.298 120.298 120.484 -0.186 RESID 81 (Y): HA 4.431 4.431 4.361 0.070 RESID 81 (Y): C 177.855 177.855 177.981 -0.126 RESID 81 (Y): CA 60.834 60.834 60.521 0.313 RESID 81 (Y): CB 38.478 38.478 38.670 -0.192 RESID 81 (Y): H 8.127 8.127 7.392 0.735 RESID 82 (M): N 118.452 118.452 118.696 -0.244 RESID 82 (M): HA 4.239 4.239 4.294 -0.055 RESID 82 (M): C 178.175 178.175 178.677 -0.502 RESID 82 (M): CA 58.757 58.757 58.437 0.320 RESID 82 (M): CB 32.631 32.631 32.338 0.293 RESID 82 (M): H 8.382 8.382 8.732 -0.350 RESID 83 (G): N 106.740 106.740 106.057 0.683 RESID 83 (G): C 176.717 176.717 175.427 1.290 RESID 83 (G): CA 47.331 47.331 47.379 -0.048 RESID 83 (G): H 8.308 8.308 8.298 0.010 RESID 84 (A): N 125.357 125.357 123.425 1.932 RESID 84 (A): HA 4.287 4.287 4.370 -0.083 RESID 84 (A): C 180.149 180.149 179.205 0.944 RESID 84 (A): CA 54.648 54.648 54.193 0.455 RESID 84 (A): CB 18.541 18.541 18.438 0.103 RESID 84 (A): H 7.905 7.905 7.612 0.293 RESID 85 (A): N 121.332 121.332 121.974 -0.642 RESID 85 (A): HA 4.025 4.025 4.159 -0.134 RESID 85 (A): C 178.847 178.847 179.484 -0.637 RESID 85 (A): CA 55.283 55.283 55.115 0.168 RESID 85 (A): CB 18.487 18.487 18.715 -0.228 RESID 85 (A): H 8.341 8.341 7.822 0.519 RESID 86 (K): N 116.980 116.980 119.130 -2.150 RESID 86 (K): HA 3.872 3.872 3.978 -0.106 RESID 86 (K): C 178.485 178.485 178.745 -0.260 RESID 86 (K): CA 60.193 60.193 59.707 0.486 RESID 86 (K): CB 32.331 32.331 31.642 0.689 RESID 86 (K): H 8.360 8.360 8.743 -0.383 RESID 87 (S): N 113.632 113.632 115.185 -1.553 RESID 87 (S): HA 4.299 4.299 4.220 0.079 RESID 87 (S): C 176.467 176.467 176.678 -0.211 RESID 87 (S): CA 61.614 61.614 61.102 0.512 RESID 87 (S): CB 63.064 63.064 62.976 0.088 RESID 87 (S): H 7.863 7.863 7.698 0.165 RESID 88 (K): N 120.925 120.925 121.670 -0.745 RESID 88 (K): HA 4.345 4.345 4.059 0.286 RESID 88 (K): C 178.502 178.502 179.000 -0.498 RESID 88 (K): CA 57.696 57.696 58.547 -0.851 RESID 88 (K): CB 32.011 32.011 32.191 -0.180 RESID 88 (K): H 7.843 7.843 7.536 0.307 RESID 89 (L): N 119.955 119.955 120.899 -0.944 RESID 89 (L): HA 4.105 4.105 3.932 0.173 RESID 89 (L): C 178.209 178.209 178.499 -0.290 RESID 89 (L): CA 58.197 58.197 58.097 0.099 RESID 89 (L): CB 41.631 41.631 41.623 0.008 RESID 89 (L): H 8.174 8.174 8.541 -0.367 RESID 90 (N): N 117.013 117.013 116.306 0.707 RESID 90 (N): HA 4.393 4.393 4.411 -0.018 RESID 90 (N): C 174.164 174.164 177.605 -3.441 RESID 90 (N): CA 57.166 57.166 56.744 0.422 RESID 90 (N): CB 38.952 38.952 38.218 0.734 RESID 90 (N): H 8.223 8.223 8.145 0.078 RESID 91 (D): N 119.959 119.959 119.441 0.518 RESID 91 (D): HA 4.457 4.457 4.492 -0.035 RESID 91 (D): C 178.804 178.804 177.615 1.189 RESID 91 (D): CA 57.438 57.438 57.111 0.327 RESID 91 (D): CB 40.179 40.179 40.906 -0.726 RESID 91 (D): H 8.043 8.043 7.555 0.488 RESID 92 (A): N 123.900 123.900 122.916 0.984 RESID 92 (A): HA 4.203 4.203 4.274 -0.071 RESID 92 (A): C 178.951 178.951 179.630 -0.679 RESID 92 (A): CA 55.537 55.537 54.923 0.614 RESID 92 (A): CB 18.504 18.504 18.818 -0.314 RESID 92 (A): H 8.256 8.256 7.642 0.614 RESID 93 (V): N 118.228 118.228 119.659 -1.431 RESID 93 (V): HA 3.594 3.594 3.459 0.135 RESID 93 (V): C 178.761 178.761 177.999 0.762 RESID 93 (V): CA 67.157 67.157 67.413 -0.256 RESID 93 (V): CB 31.795 31.795 31.290 0.506 RESID 93 (V): H 8.449 8.449 8.678 -0.229 RESID 94 (E): N 120.485 120.485 119.352 1.133 RESID 94 (E): HA 4.045 4.045 3.972 0.073 RESID 94 (E): C 179.347 179.347 179.294 0.053 RESID 94 (E): CA 59.631 59.631 60.065 -0.434 RESID 94 (E): CB 29.531 29.531 29.516 0.015 RESID 94 (E): H 8.175 8.175 7.865 0.310 RESID 95 (Y): N 120.806 120.806 119.593 1.213 RESID 95 (Y): HA 4.228 4.228 4.288 -0.060 RESID 95 (Y): C 178.407 178.407 177.573 0.834 RESID 95 (Y): CA 61.561 61.561 61.197 0.364 RESID 95 (Y): CB 38.631 38.631 38.558 0.073 RESID 95 (Y): H 8.197 8.197 7.400 0.797 RESID 96 (V): N 118.584 118.584 119.863 -1.279 RESID 96 (V): HA 3.483 3.483 3.603 -0.120 RESID 96 (V): C 177.752 177.752 177.958 -0.206 RESID 96 (V): CA 66.680 66.680 67.181 -0.502 RESID 96 (V): CB 32.022 32.022 31.484 0.538 RESID 96 (V): H 8.525 8.525 8.526 -0.001 RESID 97 (S): N 114.566 114.566 114.763 -0.197 RESID 97 (S): HA 4.080 4.080 4.209 -0.129 RESID 97 (S): C 176.803 176.803 177.043 -0.240 RESID 97 (S): CA 61.800 61.800 62.509 -0.709 RESID 97 (S): CB 63.258 63.258 62.784 0.474 RESID 97 (S): H 8.642 8.642 8.847 -0.205 RESID 98 (G): N 107.586 107.586 107.053 0.533 RESID 98 (G): C 175.553 175.553 174.919 0.634 RESID 98 (G): CA 46.556 46.556 45.845 0.711 RESID 98 (G): H 7.926 7.926 7.590 0.336 RESID 99 (R): N 119.948 119.948 119.383 0.565 RESID 99 (R): HA 4.203 4.203 4.233 -0.030 RESID 99 (R): C 177.830 177.830 177.889 -0.059 RESID 99 (R): CA 57.129 57.129 57.644 -0.515 RESID 99 (R): CB 30.212 30.212 31.032 -0.820 RESID 99 (R): H 7.611 7.611 7.432 0.179 RESID 100 (V): N 116.709 116.709 117.703 -0.994 RESID 100 (V): HA 3.940 3.940 3.742 0.198 RESID 100 (V): C 176.381 176.381 176.930 -0.549 RESID 100 (V): CA 63.931 63.931 65.372 -1.441 RESID 100 (V): CB 32.331 32.331 31.840 0.491 RESID 100 (V): H 7.906 7.906 8.125 -0.219 RESID 101 (H): N 117.584 117.584 118.966 -1.382 RESID 101 (H): HA 4.775 4.775 4.471 0.304 RESID 101 (H): C 175.484 175.484 175.205 0.279 RESID 101 (H): CA 55.862 55.862 57.807 -1.945 RESID 101 (H): CB 29.517 29.517 30.859 -1.342 RESID 101 (H): H 8.061 8.061 7.573 0.488 RESID 102 (G): N 109.164 109.164 106.876 2.288 RESID 102 (G): C 174.121 174.121 173.261 0.860 RESID 102 (G): CA 45.719 45.719 45.237 0.482 RESID 102 (G): H 7.990 7.990 8.479 -0.489 RESID 103 (E): N 120.493 120.493 123.470 -2.977 RESID 103 (E): HA 4.315 4.315 4.326 -0.011 RESID 103 (E): C 176.467 176.467 176.964 -0.497 RESID 103 (E): CA 56.451 56.451 56.529 -0.078 RESID 103 (E): CB 30.731 30.731 30.073 0.658 RESID 103 (E): H 8.320 8.320 8.648 -0.328 RESID 104 (E): N 122.018 122.018 120.040 1.978 RESID 104 (E): HA 4.263 4.263 4.093 0.170 RESID 104 (E): C 175.820 175.820 174.797 1.023 RESID 104 (E): CA 56.480 56.480 57.069 -0.589 RESID 104 (E): CB 30.654 30.654 29.862 0.792 RESID 104 (E): H 8.358 8.358 8.100 0.258 RESID 105 (D): N 122.625 122.625 120.229 2.396 RESID 105 (D): HA 4.898 4.898 4.936 -0.038 RESID 105 (D): CA 51.728 51.728 53.111 -1.383 RESID 105 (D): CB 41.614 41.614 42.157 -0.543 RESID 105 (D): H 8.350 8.350 8.072 0.278 RESID 106 (P): HA 4.466 4.466 4.662 -0.196 RESID 106 (P): C 177.605 177.605 176.120 1.485 RESID 106 (P): CA 63.921 63.921 62.670 1.251 RESID 106 (P): CB 32.296 32.296 32.678 -0.382 RESID 107 (T): N 111.954 111.954 115.758 -3.804 RESID 107 (T): HA 4.281 4.281 4.483 -0.202 RESID 107 (T): C 174.889 174.889 173.936 0.953 RESID 107 (T): CA 62.896 62.896 61.752 1.144 RESID 107 (T): CB 69.593 69.593 69.856 -0.263 RESID 107 (T): H 8.355 8.355 8.199 0.156 RESID 108 (K): N 123.177 123.177 122.186 0.991 RESID 108 (K): HA 4.355 4.355 4.500 -0.145 RESID 108 (K): C 175.406 175.406 175.893 -0.487 RESID 108 (K): CA 56.252 56.252 55.970 0.282 RESID 108 (K): CB 32.964 32.964 34.437 -1.473 RESID 108 (K): H 7.739 7.739 8.357 -0.618 N HA C CA CB H RESID 3 (D): ----- -0.747 1.848 0.796 -1.599 ----- RESID 4 (A): 1.122 -0.901 2.054 0.799 -1.350 -1.019 RESID 5 (G): -0.118 ----- 1.639 1.252 ----- -0.735 RESID 6 (R): -0.328 -0.356 0.675 0.205 -1.027 -0.532 RESID 7 (K): -0.070 -0.273 -0.850 1.455 -1.475 -0.116 RESID 8 (G): -0.500 ----- -0.798 -0.371 ----- -0.490 RESID 9 (F): -0.576 -0.221 -0.019 1.510 0.255 -0.168 RESID 10 (G): -0.476 ----- -0.555 -0.427 ----- -0.188 RESID 11 (E): -0.458 0.111 -3.898 -0.821 0.272 0.023 RESID 12 (K): 0.458 0.117 -0.453 -0.724 0.171 0.305 RESID 13 (A): -1.046 -0.106 -1.674 -0.584 0.392 -0.425 RESID 14 (S): -1.157 -0.087 -0.717 -0.350 0.324 -0.225 RESID 15 (E): -0.639 0.023 -0.730 -0.834 0.415 0.228 RESID 16 (A): -1.058 0.167 -1.284 -1.057 0.398 -0.518 RESID 17 (L): 1.025 -0.035 -1.204 -1.410 0.863 0.069 RESID 18 (K): 0.129 0.372 ----- -1.335 0.371 0.075 RESID 19 (P): ----- 0.046 1.057 0.571 -0.170 ----- RESID 20 (D): 2.946 -0.021 1.260 0.882 -1.000 0.209 RESID 21 (S): -1.075 -0.011 1.041 -0.464 0.985 -0.251 RESID 22 (Q): -4.642 -0.223 1.042 2.135 -2.050 0.181 RESID 23 (K): -0.221 -0.328 1.369 0.017 1.965 -0.560 RESID 24 (S): 1.956 -0.144 1.789 1.108 -0.630 0.878 RESID 25 (Y): -0.396 0.284 0.843 -0.894 -0.490 -0.792 RESID 26 (A): 0.267 0.125 -0.914 0.421 0.243 -0.154 RESID 27 (E): -0.847 -0.057 0.131 0.202 0.126 -0.006 RESID 28 (Q): -0.479 0.256 0.360 0.151 0.985 0.303 RESID 29 (G): 1.127 ----- -1.160 0.936 ----- 0.388 RESID 30 (K): -0.787 0.092 -0.232 0.214 0.190 0.949 RESID 31 (E): 1.458 0.030 -1.297 0.315 0.047 -0.048 RESID 32 (Y): -1.408 0.112 0.233 -0.090 0.377 0.297 RESID 33 (I): -1.123 0.099 -0.567 -0.947 0.513 0.078 RESID 34 (T): -1.463 -0.034 -0.052 -0.737 0.555 0.187 RESID 35 (D): 0.573 0.066 -0.228 -0.253 0.911 0.035 RESID 36 (K): -2.873 0.092 -0.677 -1.984 -0.374 0.399 RESID 37 (A): 0.450 -0.106 -0.943 0.396 0.315 0.272 RESID 38 (D): -2.265 -0.074 -0.018 -0.533 -0.019 0.443 RESID 39 (K): -2.113 0.073 -0.415 -1.382 0.058 0.078 RESID 40 (V): -2.652 0.226 0.116 -1.448 0.454 -0.192 RESID 41 (A): 1.974 -0.120 -1.012 -0.039 -0.095 0.691 RESID 42 (G): -1.937 ----- -0.972 -0.669 ----- -0.298 RESID 43 (K): 0.234 0.190 -0.113 0.180 1.032 -0.206 RESID 44 (V): -3.749 0.060 -0.515 0.500 0.256 0.289 RESID 45 (Q): 4.850 0.562 ----- -2.266 3.005 -0.316 RESID 46 (P): ----- -0.086 -0.088 1.440 -0.139 ----- RESID 47 (E): 1.133 0.201 -0.069 -0.962 0.882 0.095 RESID 48 (D): -0.568 -0.090 0.422 0.547 2.020 -0.273 RESID 49 (N): -1.288 -0.119 1.368 0.685 -2.331 0.140 RESID 50 (K): -1.154 -0.230 0.569 0.337 1.387 -0.341 RESID 51 (G): -3.016 ----- 0.496 0.556 ----- -0.491 RESID 52 (V): -1.340 0.173 -0.915 -0.506 0.319 -0.317 RESID 53 (F): -0.838 0.329 -1.431 -2.545 -0.367 0.038 RESID 54 (Q): -0.006 0.109 -1.599 -1.404 1.094 -0.505 RESID 55 (G): 0.462 ----- -0.195 -0.907 ----- -0.136 RESID 56 (V): -1.085 0.279 -0.413 -1.199 0.534 0.354 RESID 57 (H): 2.797 -0.110 ----- -0.870 -1.410 0.248 RESID 58 (D): ----- 0.211 -1.008 -2.152 1.038 ----- RESID 59 (S): 0.518 0.194 -0.792 -1.334 0.664 0.268 RESID 60 (A): 1.434 0.157 -0.202 -0.059 0.590 0.881 RESID 61 (E): -0.628 0.136 0.145 -0.652 0.252 0.282 RESID 62 (K): 2.583 0.291 2.209 0.454 0.780 0.017 RESID 63 (G): -2.090 ----- 0.486 1.119 ----- -0.105 RESID 64 (K): -5.750 -0.389 1.591 0.332 0.027 -0.411 RESID 65 (D): -1.345 -0.077 0.961 1.179 -0.651 0.130 RESID 66 (N): 0.616 -0.279 0.301 -0.612 -0.463 -0.792 RESID 67 (A): 0.283 0.261 1.781 0.516 0.959 0.079 RESID 68 (E): 0.931 0.216 1.553 0.300 0.283 -0.101 RESID 69 (G): 0.186 ----- 0.679 0.911 ----- -0.008 RESID 70 (Q): 0.154 -0.269 1.142 0.492 -0.130 0.445 RESID 71 (G): 1.587 ----- 0.366 0.417 ----- -0.088 RESID 72 (E): 1.202 -0.240 1.559 0.851 -1.092 -0.115 RESID 73 (S): 0.653 -0.131 0.997 -0.123 0.701 0.041 RESID 74 (L): -2.763 0.163 1.044 0.932 -0.080 -0.043 RESID 75 (A): 0.096 0.018 -0.981 0.359 0.956 -0.109 RESID 76 (D): -0.089 -0.103 -0.102 -0.167 -0.461 -0.362 RESID 77 (Q): 0.428 -0.027 -0.153 0.289 0.424 0.250 RESID 78 (A): -1.547 -0.013 -0.620 -0.119 0.398 0.175 RESID 79 (R): -1.278 -0.045 -3.206 0.426 0.399 0.365 RESID 80 (D): 1.546 0.024 0.306 -0.687 -0.713 0.255 RESID 81 (Y): -0.186 0.070 -0.126 0.313 -0.192 0.735 RESID 82 (M): -0.244 -0.055 -0.502 0.320 0.293 -0.350 RESID 83 (G): 0.683 ----- 1.290 -0.048 ----- 0.010 RESID 84 (A): 1.932 -0.083 0.944 0.455 0.103 0.293 RESID 85 (A): -0.642 -0.134 -0.637 0.168 -0.228 0.519 RESID 86 (K): -2.150 -0.106 -0.260 0.486 0.689 -0.383 RESID 87 (S): -1.553 0.079 -0.211 0.512 0.088 0.165 RESID 88 (K): -0.745 0.286 -0.498 -0.851 -0.180 0.307 RESID 89 (L): -0.944 0.173 -0.290 0.099 0.008 -0.367 RESID 90 (N): 0.707 -0.018 -3.441 0.422 0.734 0.078 RESID 91 (D): 0.518 -0.035 1.189 0.327 -0.726 0.488 RESID 92 (A): 0.984 -0.071 -0.679 0.614 -0.314 0.614 RESID 93 (V): -1.431 0.135 0.762 -0.256 0.506 -0.229 RESID 94 (E): 1.133 0.073 0.053 -0.434 0.015 0.310 RESID 95 (Y): 1.213 -0.060 0.834 0.364 0.073 0.797 RESID 96 (V): -1.279 -0.120 -0.206 -0.502 0.538 -0.001 RESID 97 (S): -0.197 -0.129 -0.240 -0.709 0.474 -0.205 RESID 98 (G): 0.533 ----- 0.634 0.711 ----- 0.336 RESID 99 (R): 0.565 -0.030 -0.059 -0.515 -0.820 0.179 RESID 100 (V): -0.994 0.198 -0.549 -1.441 0.491 -0.219 RESID 101 (H): -1.382 0.304 0.279 -1.945 -1.342 0.488 RESID 102 (G): 2.288 ----- 0.860 0.482 ----- -0.489 RESID 103 (E): -2.977 -0.011 -0.497 -0.078 0.658 -0.328 RESID 104 (E): 1.978 0.170 1.023 -0.589 0.792 0.258 RESID 105 (D): 2.396 -0.038 ----- -1.383 -0.543 0.278 RESID 106 (P): ----- -0.196 1.485 1.251 -0.382 ----- RESID 107 (T): -3.804 -0.202 0.953 1.144 -0.263 0.156 RESID 108 (K): 0.991 -0.145 -0.487 0.282 -1.473 -0.618 DATA CS_STAT_INFO N RMS: 1.672 ppm Count: 101 Average Difference: 0.264 +/- 1.659 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 120 Average Difference: -0.003 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 102 Average Difference: -0.019 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 0.903 ppm Count: 107 Average Difference: 0.067 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 0.853 ppm Count: 94 Average Difference: -0.091 +/- 0.853 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 101 Average Difference: -0.018 +/- 0.386 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 4.091 0.455 RESID 2 (S): CA 58.499 58.499 58.621 -0.122 RESID 2 (S): CB 64.011 64.011 63.360 0.651 RESID 3 (D): HA 4.602 4.602 4.474 0.128 RESID 3 (D): C 176.010 176.010 174.482 1.528 RESID 3 (D): CA 54.736 54.736 54.479 0.257 RESID 3 (D): CB 41.269 41.269 41.027 0.242 RESID 4 (A): N 123.253 123.253 126.782 -3.529 RESID 4 (A): HA 4.326 4.326 4.409 -0.083 RESID 4 (A): C 178.097 178.097 176.691 1.406 RESID 4 (A): CA 52.847 52.847 52.039 0.807 RESID 4 (A): CB 19.323 19.323 20.297 -0.974 RESID 4 (A): H 8.095 8.095 8.235 -0.140 RESID 5 (G): N 107.651 107.651 107.640 0.011 RESID 5 (G): C 174.828 174.828 173.749 1.079 RESID 5 (G): CA 45.448 45.448 44.813 0.635 RESID 5 (G): H 8.167 8.167 8.459 -0.292 RESID 6 (R): N 120.230 120.230 121.048 -0.818 RESID 6 (R): HA 4.349 4.349 3.922 0.427 RESID 6 (R): C 176.562 176.562 175.613 0.949 RESID 6 (R): CA 56.399 56.399 57.142 -0.743 RESID 6 (R): CB 30.831 30.831 30.386 0.445 RESID 6 (R): H 8.060 8.060 8.491 -0.431 RESID 7 (K): N 121.076 121.076 114.875 6.201 RESID 7 (K): HA 4.257 4.257 3.998 0.259 RESID 7 (K): C 177.010 177.010 177.612 -0.602 RESID 7 (K): CA 56.920 56.920 57.325 -0.405 RESID 7 (K): CB 32.831 32.831 31.530 1.301 RESID 7 (K): H 8.181 8.181 8.405 -0.224 RESID 8 (G): N 108.196 108.196 106.492 1.704 RESID 8 (G): C 174.828 174.828 176.238 -1.410 RESID 8 (G): CA 45.829 45.829 47.181 -1.352 RESID 8 (G): H 8.141 8.141 8.734 -0.593 RESID 9 (F): N 120.374 120.374 121.607 -1.233 RESID 9 (F): HA 4.392 4.392 4.471 -0.079 RESID 9 (F): C 176.898 176.898 177.088 -0.190 RESID 9 (F): CA 59.980 59.980 58.747 1.233 RESID 9 (F): CB 39.553 39.553 39.044 0.509 RESID 9 (F): H 8.072 8.072 8.298 -0.226 RESID 10 (G): N 107.944 107.944 108.533 -0.589 RESID 10 (G): C 175.441 175.441 175.734 -0.293 RESID 10 (G): CA 46.822 46.822 47.340 -0.518 RESID 10 (G): H 8.431 8.431 8.140 0.291 RESID 11 (E): N 121.098 121.098 121.839 -0.741 RESID 11 (E): HA 4.100 4.100 3.958 0.142 RESID 11 (E): C 175.234 175.234 179.185 -3.951 RESID 11 (E): CA 58.971 58.971 59.762 -0.791 RESID 11 (E): CB 29.898 29.898 29.614 0.284 RESID 11 (E): H 8.003 8.003 7.659 0.344 RESID 12 (K): N 119.103 119.103 118.090 1.013 RESID 12 (K): HA 4.144 4.144 3.958 0.186 RESID 12 (K): C 178.520 178.520 178.966 -0.446 RESID 12 (K): CA 58.337 58.337 58.256 0.081 RESID 12 (K): CB 32.394 32.394 31.490 0.904 RESID 12 (K): H 7.930 7.930 7.452 0.478 RESID 13 (A): N 121.534 121.534 123.427 -1.893 RESID 13 (A): HA 4.011 4.011 3.892 0.119 RESID 13 (A): C 178.364 178.364 179.484 -1.120 RESID 13 (A): CA 54.728 54.728 55.470 -0.742 RESID 13 (A): CB 18.460 18.460 17.928 0.532 RESID 13 (A): H 8.216 8.216 8.516 -0.300 RESID 14 (S): N 111.263 111.263 112.551 -1.288 RESID 14 (S): HA 4.114 4.114 4.169 -0.055 RESID 14 (S): C 176.148 176.148 176.941 -0.793 RESID 14 (S): CA 61.159 61.159 61.824 -0.665 RESID 14 (S): CB 63.250 63.250 63.006 0.244 RESID 14 (S): H 8.000 8.000 8.072 -0.072 RESID 15 (E): N 119.902 119.902 120.580 -0.678 RESID 15 (E): HA 4.166 4.166 4.143 0.023 RESID 15 (E): C 177.493 177.493 177.812 -0.319 RESID 15 (E): CA 58.013 58.013 58.723 -0.710 RESID 15 (E): CB 29.941 29.941 29.636 0.305 RESID 15 (E): H 7.724 7.724 7.401 0.323 RESID 16 (A): N 120.687 120.687 122.115 -1.428 RESID 16 (A): HA 4.261 4.261 4.046 0.215 RESID 16 (A): C 177.933 177.933 179.354 -1.421 RESID 16 (A): CA 53.775 53.775 55.029 -1.254 RESID 16 (A): CB 19.544 19.544 19.078 0.467 RESID 16 (A): H 7.726 7.726 8.168 -0.442 RESID 17 (L): N 116.559 116.559 116.546 0.013 RESID 17 (L): HA 4.359 4.359 4.127 0.232 RESID 17 (L): C 176.277 176.277 177.557 -1.280 RESID 17 (L): CA 54.934 54.934 56.929 -1.995 RESID 17 (L): CB 42.564 42.564 41.826 0.738 RESID 17 (L): H 7.634 7.634 7.591 0.043 RESID 18 (K): N 120.269 120.269 120.896 -0.627 RESID 18 (K): HA 4.567 4.567 4.475 0.092 RESID 18 (K): CA 54.489 54.489 54.204 0.285 RESID 18 (K): CB 32.520 32.520 32.952 -0.432 RESID 18 (K): H 7.761 7.761 7.507 0.254 RESID 19 (P): HA 4.443 4.443 4.516 -0.073 RESID 19 (P): C 176.984 176.984 176.175 0.809 RESID 19 (P): CA 63.833 63.833 62.819 1.014 RESID 19 (P): CB 32.247 32.247 32.416 -0.169 RESID 20 (D): N 119.103 119.103 117.589 1.514 RESID 20 (D): HA 4.602 4.602 4.731 -0.129 RESID 20 (D): C 176.639 176.639 175.470 1.169 RESID 20 (D): CA 54.497 54.497 54.316 0.182 RESID 20 (D): CB 41.231 41.231 42.193 -0.962 RESID 20 (D): H 8.383 8.383 8.589 -0.206 RESID 21 (S): N 115.970 115.970 114.592 1.378 RESID 21 (S): HA 4.376 4.376 4.787 -0.411 RESID 21 (S): C 174.889 174.889 173.519 1.370 RESID 21 (S): CA 59.093 59.093 57.829 1.264 RESID 21 (S): CB 63.860 63.860 64.365 -0.505 RESID 21 (S): H 8.054 8.054 8.021 0.033 RESID 22 (Q): N 120.766 120.766 119.526 1.240 RESID 22 (Q): HA 4.278 4.278 4.282 -0.004 RESID 22 (Q): C 175.984 175.984 175.541 0.443 RESID 22 (Q): CA 56.739 56.739 56.911 -0.172 RESID 22 (Q): CB 29.191 29.191 29.373 -0.182 RESID 22 (Q): H 8.452 8.452 8.423 0.029 RESID 23 (K): N 120.410 120.410 119.796 0.614 RESID 23 (K): HA 4.337 4.337 4.593 -0.256 RESID 23 (K): C 176.191 176.191 176.213 -0.022 RESID 23 (K): CA 56.208 56.208 55.937 0.271 RESID 23 (K): CB 33.736 33.736 33.299 0.437 RESID 23 (K): H 7.935 7.935 7.888 0.047 RESID 24 (S): N 117.302 117.302 120.676 -3.374 RESID 24 (S): HA 4.492 4.492 4.423 0.069 RESID 24 (S): C 175.717 175.717 175.737 -0.020 RESID 24 (S): CA 58.145 58.145 58.886 -0.741 RESID 24 (S): CB 63.815 63.815 63.373 0.442 RESID 24 (S): H 8.365 8.365 9.101 -0.736 RESID 25 (Y): N 121.904 121.904 121.572 0.332 RESID 25 (Y): HA 4.382 4.382 4.429 -0.047 RESID 25 (Y): C 177.752 177.752 177.427 0.325 RESID 25 (Y): CA 60.945 60.945 60.882 0.063 RESID 25 (Y): CB 37.821 37.821 37.906 -0.085 RESID 25 (Y): H 8.205 8.205 8.406 -0.201 RESID 26 (A): N 121.123 121.123 121.095 0.028 RESID 26 (A): HA 4.057 4.057 3.927 0.130 RESID 26 (A): C 179.037 179.037 179.996 -0.959 RESID 26 (A): CA 55.537 55.537 55.410 0.127 RESID 26 (A): CB 18.474 18.474 18.086 0.388 RESID 26 (A): H 8.233 8.233 7.808 0.425 RESID 27 (E): N 117.313 117.313 118.170 -0.857 RESID 27 (E): HA 4.017 4.017 4.084 -0.067 RESID 27 (E): C 179.166 179.166 179.038 0.128 RESID 27 (E): CA 59.478 59.478 59.355 0.123 RESID 27 (E): CB 29.866 29.866 29.677 0.189 RESID 27 (E): H 7.922 7.922 7.919 0.003 RESID 28 (Q): N 118.602 118.602 119.215 -0.613 RESID 28 (Q): HA 4.188 4.188 3.896 0.292 RESID 28 (Q): C 179.132 179.132 178.857 0.275 RESID 28 (Q): CA 58.845 58.845 58.820 0.025 RESID 28 (Q): CB 29.382 29.382 28.479 0.903 RESID 28 (Q): H 8.179 8.179 7.654 0.525 RESID 29 (G): N 107.984 107.984 106.985 0.999 RESID 29 (G): C 174.518 174.518 175.697 -1.179 RESID 29 (G): CA 47.586 47.586 46.754 0.832 RESID 29 (G): H 8.804 8.804 8.606 0.198 RESID 30 (K): N 121.339 121.339 122.182 -0.843 RESID 30 (K): HA 3.961 3.961 3.896 0.065 RESID 30 (K): C 178.925 178.925 179.246 -0.321 RESID 30 (K): CA 60.400 60.400 60.193 0.207 RESID 30 (K): CB 32.427 32.427 32.252 0.175 RESID 30 (K): H 8.406 8.406 7.468 0.938 RESID 31 (E): N 119.880 119.880 118.431 1.449 RESID 31 (E): HA 4.040 4.040 4.132 -0.092 RESID 31 (E): C 177.761 177.761 179.132 -1.371 RESID 31 (E): CA 59.531 59.531 59.054 0.477 RESID 31 (E): CB 29.531 29.531 29.334 0.197 RESID 31 (E): H 8.090 8.090 8.201 -0.111 RESID 32 (Y): N 119.786 119.786 121.508 -1.722 RESID 32 (Y): HA 4.271 4.271 4.142 0.129 RESID 32 (Y): C 178.054 178.054 177.857 0.197 RESID 32 (Y): CA 61.720 61.720 62.066 -0.346 RESID 32 (Y): CB 38.931 38.931 38.397 0.534 RESID 32 (Y): H 8.052 8.052 7.746 0.306 RESID 33 (I): N 116.856 116.856 118.350 -1.494 RESID 33 (I): HA 3.792 3.792 3.648 0.144 RESID 33 (I): C 177.519 177.519 177.926 -0.407 RESID 33 (I): CA 64.019 64.019 65.751 -1.732 RESID 33 (I): CB 38.111 38.111 37.673 0.438 RESID 33 (I): H 8.249 8.249 8.059 0.190 RESID 34 (T): N 114.203 114.203 113.528 0.675 RESID 34 (T): HA 3.934 3.934 3.872 0.062 RESID 34 (T): C 176.579 176.579 176.369 0.210 RESID 34 (T): CA 66.459 66.459 66.818 -0.359 RESID 34 (T): CB 68.845 68.845 68.043 0.802 RESID 34 (T): H 8.254 8.254 7.788 0.466 RESID 35 (D): N 121.116 121.116 120.407 0.709 RESID 35 (D): HA 4.496 4.496 4.334 0.162 RESID 35 (D): C 177.933 177.933 178.401 -0.468 RESID 35 (D): CA 57.062 57.062 57.411 -0.349 RESID 35 (D): CB 41.828 41.828 40.867 0.961 RESID 35 (D): H 7.880 7.880 8.186 -0.306 RESID 36 (K): N 116.457 116.457 118.834 -2.377 RESID 36 (K): HA 4.157 4.157 4.073 0.084 RESID 36 (K): C 177.968 177.968 178.716 -0.748 RESID 36 (K): CA 56.871 56.871 58.667 -1.796 RESID 36 (K): CB 31.913 31.913 32.347 -0.434 RESID 36 (K): H 7.677 7.677 7.638 0.039 RESID 37 (A): N 121.588 121.588 121.665 -0.077 RESID 37 (A): HA 4.005 4.005 4.159 -0.154 RESID 37 (A): C 178.795 178.795 180.062 -1.267 RESID 37 (A): CA 55.331 55.331 54.793 0.538 RESID 37 (A): CB 18.474 18.474 18.310 0.164 RESID 37 (A): H 8.296 8.296 8.255 0.041 RESID 38 (D): N 116.490 116.490 118.854 -2.364 RESID 38 (D): HA 4.409 4.409 4.484 -0.075 RESID 38 (D): C 178.347 178.347 178.404 -0.057 RESID 38 (D): CA 56.729 56.729 56.896 -0.167 RESID 38 (D): CB 41.048 41.048 40.956 0.092 RESID 38 (D): H 8.046 8.046 8.291 -0.245 RESID 39 (K): N 118.627 118.627 120.593 -1.966 RESID 39 (K): HA 4.148 4.148 4.062 0.086 RESID 39 (K): C 178.588 178.588 178.938 -0.350 RESID 39 (K): CA 58.226 58.226 59.643 -1.417 RESID 39 (K): CB 32.657 32.657 32.644 0.013 RESID 39 (K): H 7.757 7.757 7.836 -0.079 RESID 40 (V): N 116.146 116.146 118.776 -2.630 RESID 40 (V): HA 3.909 3.909 3.756 0.153 RESID 40 (V): C 176.683 176.683 177.352 -0.669 RESID 40 (V): CA 64.408 64.408 65.663 -1.255 RESID 40 (V): CB 32.334 32.334 31.662 0.672 RESID 40 (V): H 7.792 7.792 7.954 -0.162 RESID 41 (A): N 122.561 122.561 121.018 1.543 RESID 41 (A): HA 4.123 4.123 4.225 -0.102 RESID 41 (A): C 179.106 179.106 179.715 -0.609 RESID 41 (A): CA 54.529 54.529 54.533 -0.004 RESID 41 (A): CB 18.601 18.601 18.431 0.170 RESID 41 (A): H 8.094 8.094 7.530 0.564 RESID 42 (G): N 105.072 105.072 107.074 -2.002 RESID 42 (G): C 174.941 174.941 176.032 -1.091 RESID 42 (G): CA 46.027 46.027 46.422 -0.395 RESID 42 (G): H 8.044 8.044 8.288 -0.244 RESID 43 (K): N 119.123 119.123 119.720 -0.597 RESID 43 (K): HA 4.341 4.341 4.185 0.156 RESID 43 (K): C 176.631 176.631 176.696 -0.065 RESID 43 (K): CA 56.797 56.797 56.654 0.143 RESID 43 (K): CB 33.396 33.396 32.795 0.601 RESID 43 (K): H 7.834 7.834 8.225 -0.391 RESID 44 (V): N 116.413 116.413 119.262 -2.849 RESID 44 (V): HA 4.146 4.146 4.167 -0.021 RESID 44 (V): C 175.018 175.018 174.370 0.648 RESID 44 (V): CA 62.331 62.331 60.915 1.416 RESID 44 (V): CB 32.641 32.641 33.270 -0.629 RESID 44 (V): H 7.650 7.650 7.081 0.569 RESID 45 (Q): N 122.078 122.078 128.320 -6.242 RESID 45 (Q): HA 4.659 4.659 4.645 0.014 RESID 45 (Q): CA 53.664 53.664 52.630 1.034 RESID 45 (Q): CB 29.329 29.329 28.415 0.914 RESID 45 (Q): H 8.154 8.154 8.444 -0.290 RESID 46 (P): HA 4.433 4.433 4.464 -0.031 RESID 46 (P): C 177.329 177.329 177.039 0.290 RESID 46 (P): CA 63.754 63.754 62.518 1.236 RESID 46 (P): CB 32.231 32.231 32.339 -0.108 RESID 47 (E): N 119.456 119.456 117.210 2.246 RESID 47 (E): HA 4.211 4.211 4.096 0.115 RESID 47 (E): C 176.484 176.484 176.207 0.277 RESID 47 (E): CA 57.468 57.468 57.645 -0.177 RESID 47 (E): CB 30.329 30.329 29.553 0.776 RESID 47 (E): H 8.491 8.491 8.464 0.027 RESID 48 (D): N 119.108 119.108 118.363 0.745 RESID 48 (D): HA 4.585 4.585 4.687 -0.102 RESID 48 (D): C 175.863 175.863 175.857 0.006 RESID 48 (D): CA 54.579 54.579 53.115 1.464 RESID 48 (D): CB 41.131 41.131 41.748 -0.617 RESID 48 (D): H 8.137 8.137 7.996 0.141 RESID 49 (N): N 117.714 117.714 117.360 0.354 RESID 49 (N): HA 4.665 4.665 4.749 -0.084 RESID 49 (N): C 174.975 174.975 175.116 -0.141 RESID 49 (N): CA 53.728 53.728 53.627 0.101 RESID 49 (N): CB 39.131 39.131 40.437 -1.306 RESID 49 (N): H 8.173 8.173 8.483 -0.310 RESID 50 (K): N 120.215 120.215 120.137 0.078 RESID 50 (K): HA 4.308 4.308 4.613 -0.305 RESID 50 (K): C 176.950 176.950 175.893 1.057 RESID 50 (K): CA 56.828 56.828 55.483 1.345 RESID 50 (K): CB 33.031 33.031 33.684 -0.652 RESID 50 (K): H 8.098 8.098 7.739 0.358 RESID 51 (G): N 109.286 109.286 107.771 1.515 RESID 51 (G): C 175.251 175.251 174.180 1.071 RESID 51 (G): CA 45.913 45.913 45.474 0.439 RESID 51 (G): H 8.295 8.295 8.426 -0.131 RESID 52 (V): N 119.528 119.528 123.976 -4.448 RESID 52 (V): HA 3.864 3.864 4.199 -0.335 RESID 52 (V): C 176.372 176.372 177.442 -1.070 RESID 52 (V): CA 64.346 64.346 63.004 1.342 RESID 52 (V): CB 32.230 32.230 32.287 -0.057 RESID 52 (V): H 7.940 7.940 8.405 -0.465 RESID 53 (F): N 118.265 118.265 121.145 -2.880 RESID 53 (F): HA 4.593 4.593 4.208 0.385 RESID 53 (F): C 176.441 176.441 177.513 -1.072 RESID 53 (F): CA 58.676 58.676 60.256 -1.580 RESID 53 (F): CB 38.635 38.635 38.228 0.407 RESID 53 (F): H 8.046 8.046 8.508 -0.462 RESID 54 (Q): N 119.441 119.441 117.999 1.442 RESID 54 (Q): HA 4.171 4.171 4.131 0.040 RESID 54 (Q): C 177.166 177.166 177.705 -0.539 RESID 54 (Q): CA 57.549 57.549 58.472 -0.923 RESID 54 (Q): CB 29.499 29.499 28.531 0.968 RESID 54 (Q): H 7.978 7.978 8.338 -0.360 RESID 55 (G): N 107.822 107.822 105.951 1.871 RESID 55 (G): C 175.294 175.294 176.481 -1.187 RESID 55 (G): CA 46.188 46.188 45.746 0.442 RESID 55 (G): H 8.120 8.120 8.273 -0.153 RESID 56 (V): N 119.174 119.174 123.549 -4.375 RESID 56 (V): HA 3.972 3.972 3.622 0.350 RESID 56 (V): C 176.527 176.527 176.818 -0.291 RESID 56 (V): CA 64.004 64.004 65.947 -1.943 RESID 56 (V): CB 32.192 32.192 30.796 1.396 RESID 56 (V): H 7.774 7.774 8.058 -0.284 RESID 57 (H): N 119.221 119.221 118.516 0.705 RESID 57 (H): HA 4.542 4.542 4.407 0.135 RESID 57 (H): CA 56.973 56.973 58.733 -1.760 RESID 57 (H): CB 29.608 29.608 29.807 -0.199 RESID 57 (H): H 8.201 8.201 7.779 0.422 RESID 58 (D): HA 4.580 4.580 4.489 0.091 RESID 58 (D): C 177.097 177.097 177.874 -0.777 RESID 58 (D): CA 55.021 55.021 57.061 -2.040 RESID 58 (D): CB 41.236 41.236 41.104 0.132 RESID 59 (S): N 116.347 116.347 115.463 0.884 RESID 59 (S): HA 4.372 4.372 4.239 0.133 RESID 59 (S): C 175.087 175.087 175.821 -0.734 RESID 59 (S): CA 59.207 59.207 61.116 -1.909 RESID 59 (S): CB 63.780 63.780 62.995 0.785 RESID 59 (S): H 8.134 8.134 7.584 0.550 RESID 60 (A): N 125.097 125.097 123.358 1.739 RESID 60 (A): HA 4.253 4.253 4.010 0.243 RESID 60 (A): C 178.192 178.192 178.850 -0.658 RESID 60 (A): CA 53.561 53.561 54.220 -0.659 RESID 60 (A): CB 19.078 19.078 18.706 0.372 RESID 60 (A): H 8.203 8.203 7.457 0.746 RESID 61 (E): N 118.432 118.432 118.251 0.181 RESID 61 (E): HA 4.200 4.200 4.065 0.135 RESID 61 (E): C 177.036 177.036 176.993 0.043 RESID 61 (E): CA 57.224 57.224 58.422 -1.198 RESID 61 (E): CB 30.228 30.228 29.872 0.356 RESID 61 (E): H 8.095 8.095 7.659 0.436 RESID 62 (K): N 120.770 120.770 118.712 2.058 RESID 62 (K): HA 4.297 4.297 4.303 -0.006 RESID 62 (K): C 177.450 177.450 175.465 1.985 RESID 62 (K): CA 56.826 56.826 56.751 0.075 RESID 62 (K): CB 32.943 32.943 33.036 -0.093 RESID 62 (K): H 7.969 7.969 7.944 0.025 RESID 63 (G): N 108.912 108.912 109.390 -0.478 RESID 63 (G): C 174.432 174.432 173.906 0.526 RESID 63 (G): CA 45.751 45.751 44.530 1.221 RESID 63 (G): H 8.287 8.287 8.213 0.074 RESID 64 (K): N 120.529 120.529 120.937 -0.408 RESID 64 (K): HA 4.298 4.298 4.472 -0.174 RESID 64 (K): C 176.622 176.622 175.559 1.063 RESID 64 (K): CA 56.731 56.731 55.278 1.453 RESID 64 (K): CB 33.117 33.117 34.287 -1.170 RESID 64 (K): H 8.019 8.019 7.824 0.195 RESID 65 (D): N 120.673 120.673 120.479 0.194 RESID 65 (D): HA 4.580 4.580 4.604 -0.024 RESID 65 (D): C 176.226 176.226 176.093 0.133 RESID 65 (D): CA 54.783 54.783 53.833 0.950 RESID 65 (D): CB 41.172 41.172 41.497 -0.325 RESID 65 (D): H 8.296 8.296 8.395 -0.099 RESID 66 (N): N 118.902 118.902 118.281 0.621 RESID 66 (N): HA 4.690 4.690 4.483 0.207 RESID 66 (N): C 175.217 175.217 175.138 0.079 RESID 66 (N): CA 53.475 53.475 54.882 -1.407 RESID 66 (N): CB 39.117 39.117 38.490 0.627 RESID 66 (N): H 8.212 8.212 8.580 -0.368 RESID 67 (A): N 124.149 124.149 126.789 -2.640 RESID 67 (A): HA 4.300 4.300 4.284 0.016 RESID 67 (A): C 177.890 177.890 176.462 1.428 RESID 67 (A): CA 53.053 53.053 51.956 1.097 RESID 67 (A): CB 19.427 19.427 19.748 -0.321 RESID 67 (A): H 8.212 8.212 8.300 -0.088 RESID 68 (E): N 119.216 119.216 118.656 0.560 RESID 68 (E): HA 4.271 4.271 4.090 0.181 RESID 68 (E): C 177.243 177.243 175.580 1.663 RESID 68 (E): CA 56.797 56.797 56.827 -0.030 RESID 68 (E): CB 30.159 30.159 30.065 0.094 RESID 68 (E): H 8.286 8.286 8.465 -0.179 RESID 69 (G): N 109.637 109.637 107.678 1.959 RESID 69 (G): C 174.371 174.371 173.458 0.913 RESID 69 (G): CA 45.634 45.634 44.959 0.674 RESID 69 (G): H 8.293 8.293 8.357 -0.064 RESID 70 (Q): N 119.629 119.629 119.373 0.256 RESID 70 (Q): HA 4.393 4.393 3.931 0.462 RESID 70 (Q): C 176.502 176.502 176.451 0.051 RESID 70 (Q): CA 56.046 56.046 56.268 -0.222 RESID 70 (Q): CB 29.627 29.627 26.637 2.990 RESID 70 (Q): H 8.201 8.201 8.602 -0.401 RESID 71 (G): N 109.977 109.977 106.152 3.825 RESID 71 (G): C 173.992 173.992 174.084 -0.092 RESID 71 (G): CA 45.634 45.634 44.678 0.956 RESID 71 (G): H 8.424 8.424 8.275 0.149 RESID 72 (E): N 120.532 120.532 119.417 1.115 RESID 72 (E): HA 4.411 4.411 4.055 0.356 RESID 72 (E): C 176.639 176.639 175.682 0.957 RESID 72 (E): CA 56.618 56.618 56.777 -0.159 RESID 72 (E): CB 30.731 30.731 30.139 0.592 RESID 72 (E): H 8.244 8.244 8.324 -0.080 RESID 73 (S): N 117.827 117.827 117.295 0.532 RESID 73 (S): HA 4.589 4.589 4.297 0.292 RESID 73 (S): C 175.475 175.475 175.947 -0.472 RESID 73 (S): CA 58.064 58.064 58.958 -0.894 RESID 73 (S): CB 64.761 64.761 63.054 1.707 RESID 73 (S): H 8.689 8.689 8.494 0.195 RESID 74 (L): N 124.414 124.414 129.549 -5.135 RESID 74 (L): HA 4.201 4.201 4.015 0.186 RESID 74 (L): C 178.735 178.735 177.921 0.814 RESID 74 (L): CA 57.895 57.895 57.585 0.310 RESID 74 (L): CB 41.934 41.934 41.912 0.022 RESID 74 (L): H 8.514 8.514 8.473 0.041 RESID 75 (A): N 120.291 120.291 119.955 0.336 RESID 75 (A): HA 3.990 3.990 3.980 0.010 RESID 75 (A): C 179.046 179.046 180.064 -1.018 RESID 75 (A): CA 55.267 55.267 54.981 0.286 RESID 75 (A): CB 18.594 18.594 17.664 0.930 RESID 75 (A): H 8.160 8.160 8.269 -0.109 RESID 76 (D): N 117.288 117.288 117.216 0.072 RESID 76 (D): HA 4.406 4.406 4.538 -0.132 RESID 76 (D): C 178.476 178.476 178.667 -0.191 RESID 76 (D): CA 57.133 57.133 56.825 0.308 RESID 76 (D): CB 40.652 40.652 41.121 -0.469 RESID 76 (D): H 7.773 7.773 8.167 -0.394 RESID 77 (Q): N 119.454 119.454 119.299 0.155 RESID 77 (Q): HA 4.162 4.162 4.068 0.094 RESID 77 (Q): C 178.037 178.037 178.026 0.011 RESID 77 (Q): CA 58.381 58.381 58.345 0.036 RESID 77 (Q): CB 29.480 29.480 28.780 0.699 RESID 77 (Q): H 7.994 7.994 7.815 0.179 RESID 78 (A): N 121.577 121.577 123.218 -1.641 RESID 78 (A): HA 4.149 4.149 4.161 -0.012 RESID 78 (A): C 178.977 178.977 179.542 -0.565 RESID 78 (A): CA 55.131 55.131 55.307 -0.176 RESID 78 (A): CB 18.655 18.655 18.248 0.407 RESID 78 (A): H 8.498 8.498 8.562 -0.064 RESID 79 (R): N 117.138 117.138 118.353 -1.215 RESID 79 (R): HA 4.012 4.012 4.024 -0.012 RESID 79 (R): C 175.449 175.449 178.840 -3.391 RESID 79 (R): CA 59.503 59.503 59.116 0.387 RESID 79 (R): CB 30.146 30.146 29.823 0.323 RESID 79 (R): H 8.101 8.101 7.838 0.263 RESID 80 (D): N 120.784 120.784 119.613 1.171 RESID 80 (D): HA 4.513 4.513 4.506 0.007 RESID 80 (D): C 178.882 178.882 178.479 0.403 RESID 80 (D): CA 56.876 56.876 57.683 -0.807 RESID 80 (D): CB 40.328 40.328 41.048 -0.720 RESID 80 (D): H 8.000 8.000 7.721 0.279 RESID 81 (Y): N 120.298 120.298 120.968 -0.670 RESID 81 (Y): HA 4.431 4.431 4.303 0.128 RESID 81 (Y): C 177.855 177.855 177.517 0.338 RESID 81 (Y): CA 60.834 60.834 60.403 0.431 RESID 81 (Y): CB 38.478 38.478 38.677 -0.199 RESID 81 (Y): H 8.127 8.127 7.608 0.519 RESID 82 (M): N 118.452 118.452 117.727 0.725 RESID 82 (M): HA 4.239 4.239 3.915 0.324 RESID 82 (M): C 178.175 178.175 178.785 -0.610 RESID 82 (M): CA 58.757 58.757 58.398 0.359 RESID 82 (M): CB 32.631 32.631 31.951 0.680 RESID 82 (M): H 8.382 8.382 8.846 -0.464 RESID 83 (G): N 106.740 106.740 105.456 1.284 RESID 83 (G): C 176.717 176.717 175.234 1.483 RESID 83 (G): CA 47.331 47.331 47.199 0.132 RESID 83 (G): H 8.308 8.308 7.983 0.325 RESID 84 (A): N 125.357 125.357 124.033 1.324 RESID 84 (A): HA 4.287 4.287 4.191 0.096 RESID 84 (A): C 180.149 180.149 179.262 0.887 RESID 84 (A): CA 54.648 54.648 54.600 0.048 RESID 84 (A): CB 18.541 18.541 18.278 0.263 RESID 84 (A): H 7.905 7.905 7.437 0.468 RESID 85 (A): N 121.332 121.332 120.700 0.632 RESID 85 (A): HA 4.025 4.025 3.957 0.068 RESID 85 (A): C 178.847 178.847 179.691 -0.844 RESID 85 (A): CA 55.283 55.283 54.918 0.365 RESID 85 (A): CB 18.487 18.487 18.014 0.473 RESID 85 (A): H 8.341 8.341 7.607 0.734 RESID 86 (K): N 116.980 116.980 119.056 -2.076 RESID 86 (K): HA 3.872 3.872 3.868 0.004 RESID 86 (K): C 178.485 178.485 178.774 -0.289 RESID 86 (K): CA 60.193 60.193 59.837 0.356 RESID 86 (K): CB 32.331 32.331 32.107 0.224 RESID 86 (K): H 8.360 8.360 7.672 0.688 RESID 87 (S): N 113.632 113.632 115.066 -1.434 RESID 87 (S): HA 4.299 4.299 4.166 0.133 RESID 87 (S): C 176.467 176.467 176.834 -0.367 RESID 87 (S): CA 61.614 61.614 61.302 0.312 RESID 87 (S): CB 63.064 63.064 62.960 0.104 RESID 87 (S): H 7.863 7.863 7.713 0.150 RESID 88 (K): N 120.925 120.925 121.324 -0.399 RESID 88 (K): HA 4.345 4.345 4.033 0.312 RESID 88 (K): C 178.502 178.502 178.952 -0.450 RESID 88 (K): CA 57.696 57.696 58.612 -0.916 RESID 88 (K): CB 32.011 32.011 32.177 -0.166 RESID 88 (K): H 7.843 7.843 7.678 0.165 RESID 89 (L): N 119.955 119.955 121.730 -1.775 RESID 89 (L): HA 4.105 4.105 3.918 0.187 RESID 89 (L): C 178.209 178.209 178.511 -0.302 RESID 89 (L): CA 58.197 58.197 57.928 0.269 RESID 89 (L): CB 41.631 41.631 41.549 0.082 RESID 89 (L): H 8.174 8.174 8.452 -0.278 RESID 90 (N): N 117.013 117.013 116.258 0.755 RESID 90 (N): HA 4.393 4.393 4.348 0.045 RESID 90 (N): C 174.164 174.164 177.064 -2.900 RESID 90 (N): CA 57.166 57.166 56.942 0.224 RESID 90 (N): CB 38.952 38.952 38.230 0.722 RESID 90 (N): H 8.223 8.223 8.255 -0.032 RESID 91 (D): N 119.959 119.959 119.315 0.644 RESID 91 (D): HA 4.457 4.457 4.476 -0.019 RESID 91 (D): C 178.804 178.804 177.679 1.125 RESID 91 (D): CA 57.438 57.438 57.363 0.075 RESID 91 (D): CB 40.179 40.179 40.869 -0.690 RESID 91 (D): H 8.043 8.043 7.503 0.540 RESID 92 (A): N 123.900 123.900 123.052 0.848 RESID 92 (A): HA 4.203 4.203 4.250 -0.047 RESID 92 (A): C 178.951 178.951 179.730 -0.779 RESID 92 (A): CA 55.537 55.537 55.030 0.507 RESID 92 (A): CB 18.504 18.504 18.820 -0.316 RESID 92 (A): H 8.256 8.256 7.649 0.607 RESID 93 (V): N 118.228 118.228 119.589 -1.361 RESID 93 (V): HA 3.594 3.594 3.553 0.041 RESID 93 (V): C 178.761 178.761 178.124 0.637 RESID 93 (V): CA 67.157 67.157 66.747 0.410 RESID 93 (V): CB 31.795 31.795 30.422 1.373 RESID 93 (V): H 8.449 8.449 8.679 -0.230 RESID 94 (E): N 120.485 120.485 119.425 1.060 RESID 94 (E): HA 4.045 4.045 3.961 0.084 RESID 94 (E): C 179.347 179.347 179.372 -0.025 RESID 94 (E): CA 59.631 59.631 60.095 -0.464 RESID 94 (E): CB 29.531 29.531 29.533 -0.002 RESID 94 (E): H 8.175 8.175 7.861 0.314 RESID 95 (Y): N 120.806 120.806 119.565 1.241 RESID 95 (Y): HA 4.228 4.228 4.288 -0.060 RESID 95 (Y): C 178.407 178.407 177.569 0.838 RESID 95 (Y): CA 61.561 61.561 61.164 0.397 RESID 95 (Y): CB 38.631 38.631 38.538 0.093 RESID 95 (Y): H 8.197 8.197 7.391 0.806 RESID 96 (V): N 118.584 118.584 119.888 -1.304 RESID 96 (V): HA 3.483 3.483 3.630 -0.147 RESID 96 (V): C 177.752 177.752 178.114 -0.362 RESID 96 (V): CA 66.680 66.680 67.226 -0.546 RESID 96 (V): CB 32.022 32.022 31.463 0.559 RESID 96 (V): H 8.525 8.525 8.547 -0.022 RESID 97 (S): N 114.566 114.566 114.812 -0.246 RESID 97 (S): HA 4.080 4.080 4.211 -0.131 RESID 97 (S): C 176.803 176.803 177.227 -0.424 RESID 97 (S): CA 61.800 61.800 62.091 -0.291 RESID 97 (S): CB 63.258 63.258 62.656 0.603 RESID 97 (S): H 8.642 8.642 8.829 -0.187 RESID 98 (G): N 107.586 107.586 106.949 0.637 RESID 98 (G): C 175.553 175.553 175.126 0.427 RESID 98 (G): CA 46.556 46.556 45.811 0.745 RESID 98 (G): H 7.926 7.926 7.623 0.303 RESID 99 (R): N 119.948 119.948 119.444 0.504 RESID 99 (R): HA 4.203 4.203 4.238 -0.035 RESID 99 (R): C 177.830 177.830 178.136 -0.306 RESID 99 (R): CA 57.129 57.129 56.953 0.176 RESID 99 (R): CB 30.212 30.212 30.630 -0.418 RESID 99 (R): H 7.611 7.611 7.468 0.143 RESID 100 (V): N 116.709 116.709 117.413 -0.704 RESID 100 (V): HA 3.940 3.940 3.762 0.178 RESID 100 (V): C 176.381 176.381 175.843 0.538 RESID 100 (V): CA 63.931 63.931 64.723 -0.792 RESID 100 (V): CB 32.331 32.331 32.268 0.063 RESID 100 (V): H 7.906 7.906 8.180 -0.274 RESID 101 (H): N 117.584 117.584 118.540 -0.956 RESID 101 (H): HA 4.775 4.775 4.204 0.571 RESID 101 (H): C 175.484 175.484 174.818 0.666 RESID 101 (H): CA 55.862 55.862 56.434 -0.572 RESID 101 (H): CB 29.517 29.517 27.881 1.636 RESID 101 (H): H 8.061 8.061 7.678 0.383 RESID 102 (G): N 109.164 109.164 108.407 0.757 RESID 102 (G): C 174.121 174.121 173.091 1.030 RESID 102 (G): CA 45.719 45.719 45.559 0.160 RESID 102 (G): H 7.990 7.990 8.437 -0.447 RESID 103 (E): N 120.493 120.493 118.946 1.547 RESID 103 (E): HA 4.315 4.315 4.492 -0.177 RESID 103 (E): C 176.467 176.467 174.045 2.422 RESID 103 (E): CA 56.451 56.451 55.965 0.486 RESID 103 (E): CB 30.731 30.731 32.539 -1.808 RESID 103 (E): H 8.320 8.320 8.276 0.044 RESID 104 (E): N 122.018 122.018 119.945 2.073 RESID 104 (E): HA 4.263 4.263 4.532 -0.269 RESID 104 (E): C 175.820 175.820 174.321 1.499 RESID 104 (E): CA 56.480 56.480 56.028 0.452 RESID 104 (E): CB 30.654 30.654 31.762 -1.108 RESID 104 (E): H 8.358 8.358 8.475 -0.117 RESID 105 (D): N 122.625 122.625 120.542 2.083 RESID 105 (D): HA 4.898 4.898 4.982 -0.084 RESID 105 (D): CA 51.728 51.728 52.942 -1.214 RESID 105 (D): CB 41.614 41.614 43.075 -1.461 RESID 105 (D): H 8.350 8.350 8.504 -0.154 RESID 106 (P): HA 4.466 4.466 4.590 -0.124 RESID 106 (P): C 177.605 177.605 176.238 1.367 RESID 106 (P): CA 63.921 63.921 63.141 0.780 RESID 106 (P): CB 32.296 32.296 32.454 -0.158 RESID 107 (T): N 111.954 111.954 111.165 0.789 RESID 107 (T): HA 4.281 4.281 4.485 -0.204 RESID 107 (T): C 174.889 174.889 173.234 1.655 RESID 107 (T): CA 62.896 62.896 61.457 1.439 RESID 107 (T): CB 69.593 69.593 69.586 0.007 RESID 107 (T): H 8.355 8.355 8.057 0.298 RESID 108 (K): N 123.177 123.177 122.200 0.977 RESID 108 (K): HA 4.355 4.355 4.826 -0.471 RESID 108 (K): C 175.406 175.406 175.410 -0.004 RESID 108 (K): CA 56.252 56.252 55.202 1.050 RESID 108 (K): CB 32.964 32.964 33.599 -0.635 RESID 108 (K): H 7.739 7.739 8.426 -0.687 N HA C CA CB H RESID 3 (D): ----- 0.128 1.528 0.257 0.242 ----- RESID 4 (A): -3.529 -0.083 1.406 0.807 -0.974 -0.140 RESID 5 (G): 0.011 ----- 1.079 0.635 ----- -0.292 RESID 6 (R): -0.818 0.427 0.949 -0.743 0.445 -0.431 RESID 7 (K): 6.201 0.259 -0.602 -0.405 1.301 -0.224 RESID 8 (G): 1.704 ----- -1.410 -1.352 ----- -0.593 RESID 9 (F): -1.233 -0.079 -0.190 1.233 0.509 -0.226 RESID 10 (G): -0.589 ----- -0.293 -0.518 ----- 0.291 RESID 11 (E): -0.741 0.142 -3.951 -0.791 0.284 0.344 RESID 12 (K): 1.013 0.186 -0.446 0.081 0.904 0.478 RESID 13 (A): -1.893 0.119 -1.120 -0.742 0.532 -0.300 RESID 14 (S): -1.288 -0.055 -0.793 -0.665 0.244 -0.072 RESID 15 (E): -0.678 0.023 -0.319 -0.710 0.305 0.323 RESID 16 (A): -1.428 0.215 -1.421 -1.254 0.467 -0.442 RESID 17 (L): 0.013 0.232 -1.280 -1.995 0.738 0.043 RESID 18 (K): -0.627 0.092 ----- 0.285 -0.432 0.254 RESID 19 (P): ----- -0.073 0.809 1.014 -0.169 ----- RESID 20 (D): 1.514 -0.129 1.169 0.182 -0.962 -0.206 RESID 21 (S): 1.378 -0.411 1.370 1.264 -0.505 0.033 RESID 22 (Q): 1.240 -0.004 0.443 -0.172 -0.182 0.029 RESID 23 (K): 0.614 -0.256 -0.022 0.271 0.437 0.047 RESID 24 (S): -3.374 0.069 -0.020 -0.741 0.442 -0.736 RESID 25 (Y): 0.332 -0.047 0.325 0.063 -0.085 -0.201 RESID 26 (A): 0.028 0.130 -0.959 0.127 0.388 0.425 RESID 27 (E): -0.857 -0.067 0.128 0.123 0.189 0.003 RESID 28 (Q): -0.613 0.292 0.275 0.025 0.903 0.525 RESID 29 (G): 0.999 ----- -1.179 0.832 ----- 0.198 RESID 30 (K): -0.843 0.065 -0.321 0.207 0.175 0.938 RESID 31 (E): 1.449 -0.092 -1.371 0.477 0.197 -0.111 RESID 32 (Y): -1.722 0.129 0.197 -0.346 0.534 0.306 RESID 33 (I): -1.494 0.144 -0.407 -1.732 0.438 0.190 RESID 34 (T): 0.675 0.062 0.210 -0.359 0.802 0.466 RESID 35 (D): 0.709 0.162 -0.468 -0.349 0.961 -0.306 RESID 36 (K): -2.377 0.084 -0.748 -1.796 -0.434 0.039 RESID 37 (A): -0.077 -0.154 -1.267 0.538 0.164 0.041 RESID 38 (D): -2.364 -0.075 -0.057 -0.167 0.092 -0.245 RESID 39 (K): -1.966 0.086 -0.350 -1.417 0.013 -0.079 RESID 40 (V): -2.630 0.153 -0.669 -1.255 0.672 -0.162 RESID 41 (A): 1.543 -0.102 -0.609 -0.004 0.170 0.564 RESID 42 (G): -2.002 ----- -1.091 -0.395 ----- -0.244 RESID 43 (K): -0.597 0.156 -0.065 0.143 0.601 -0.391 RESID 44 (V): -2.849 -0.021 0.648 1.416 -0.629 0.569 RESID 45 (Q): -6.242 0.014 ----- 1.034 0.914 -0.290 RESID 46 (P): ----- -0.031 0.290 1.236 -0.108 ----- RESID 47 (E): 2.246 0.115 0.277 -0.177 0.776 0.027 RESID 48 (D): 0.745 -0.102 0.006 1.464 -0.617 0.141 RESID 49 (N): 0.354 -0.084 -0.141 0.101 -1.306 -0.310 RESID 50 (K): 0.078 -0.305 1.057 1.345 -0.652 0.358 RESID 51 (G): 1.515 ----- 1.071 0.439 ----- -0.131 RESID 52 (V): -4.448 -0.335 -1.070 1.342 -0.057 -0.465 RESID 53 (F): -2.880 0.385 -1.072 -1.580 0.407 -0.462 RESID 54 (Q): 1.442 0.040 -0.539 -0.923 0.968 -0.360 RESID 55 (G): 1.871 ----- -1.187 0.442 ----- -0.153 RESID 56 (V): -4.375 0.350 -0.291 -1.943 1.396 -0.284 RESID 57 (H): 0.705 0.135 ----- -1.760 -0.199 0.422 RESID 58 (D): ----- 0.091 -0.777 -2.040 0.132 ----- RESID 59 (S): 0.884 0.133 -0.734 -1.909 0.785 0.550 RESID 60 (A): 1.739 0.243 -0.658 -0.659 0.372 0.746 RESID 61 (E): 0.181 0.135 0.043 -1.198 0.356 0.436 RESID 62 (K): 2.058 -0.006 1.985 0.075 -0.093 0.025 RESID 63 (G): -0.478 ----- 0.526 1.221 ----- 0.074 RESID 64 (K): -0.408 -0.174 1.063 1.453 -1.170 0.195 RESID 65 (D): 0.194 -0.024 0.133 0.950 -0.325 -0.099 RESID 66 (N): 0.621 0.207 0.079 -1.407 0.627 -0.368 RESID 67 (A): -2.640 0.016 1.428 1.097 -0.321 -0.088 RESID 68 (E): 0.560 0.181 1.663 -0.030 0.094 -0.179 RESID 69 (G): 1.959 ----- 0.913 0.674 ----- -0.064 RESID 70 (Q): 0.256 0.462 0.051 -0.222 2.990 -0.401 RESID 71 (G): 3.825 ----- -0.092 0.956 ----- 0.149 RESID 72 (E): 1.115 0.356 0.957 -0.159 0.592 -0.080 RESID 73 (S): 0.532 0.292 -0.472 -0.894 1.707 0.195 RESID 74 (L): -5.135 0.186 0.814 0.310 0.022 0.041 RESID 75 (A): 0.336 0.010 -1.018 0.286 0.930 -0.109 RESID 76 (D): 0.072 -0.132 -0.191 0.308 -0.469 -0.394 RESID 77 (Q): 0.155 0.094 0.011 0.036 0.699 0.179 RESID 78 (A): -1.641 -0.012 -0.565 -0.176 0.407 -0.064 RESID 79 (R): -1.215 -0.012 -3.391 0.387 0.323 0.263 RESID 80 (D): 1.171 0.007 0.403 -0.807 -0.720 0.279 RESID 81 (Y): -0.670 0.128 0.338 0.431 -0.199 0.519 RESID 82 (M): 0.725 0.324 -0.610 0.359 0.680 -0.464 RESID 83 (G): 1.284 ----- 1.483 0.132 ----- 0.325 RESID 84 (A): 1.324 0.096 0.887 0.048 0.263 0.468 RESID 85 (A): 0.632 0.068 -0.844 0.365 0.473 0.734 RESID 86 (K): -2.076 0.004 -0.289 0.356 0.224 0.688 RESID 87 (S): -1.434 0.133 -0.367 0.312 0.104 0.150 RESID 88 (K): -0.399 0.312 -0.450 -0.916 -0.166 0.165 RESID 89 (L): -1.775 0.187 -0.302 0.269 0.082 -0.278 RESID 90 (N): 0.755 0.045 -2.900 0.224 0.722 -0.032 RESID 91 (D): 0.644 -0.019 1.125 0.075 -0.690 0.540 RESID 92 (A): 0.848 -0.047 -0.779 0.507 -0.316 0.607 RESID 93 (V): -1.361 0.041 0.637 0.410 1.373 -0.230 RESID 94 (E): 1.060 0.084 -0.025 -0.464 -0.002 0.314 RESID 95 (Y): 1.241 -0.060 0.838 0.397 0.093 0.806 RESID 96 (V): -1.304 -0.147 -0.362 -0.546 0.559 -0.022 RESID 97 (S): -0.246 -0.131 -0.424 -0.291 0.603 -0.187 RESID 98 (G): 0.637 ----- 0.427 0.745 ----- 0.303 RESID 99 (R): 0.504 -0.035 -0.306 0.176 -0.418 0.143 RESID 100 (V): -0.704 0.178 0.538 -0.792 0.063 -0.274 RESID 101 (H): -0.956 0.571 0.666 -0.572 1.636 0.383 RESID 102 (G): 0.757 ----- 1.030 0.160 ----- -0.447 RESID 103 (E): 1.547 -0.177 2.422 0.486 -1.808 0.044 RESID 104 (E): 2.073 -0.269 1.499 0.452 -1.108 -0.117 RESID 105 (D): 2.083 -0.084 ----- -1.214 -1.461 -0.154 RESID 106 (P): ----- -0.124 1.367 0.780 -0.158 ----- RESID 107 (T): 0.789 -0.204 1.655 1.439 0.007 0.298 RESID 108 (K): 0.977 -0.471 -0.004 1.050 -0.635 -0.687 DATA CS_STAT_INFO N RMS: 1.829 ppm Count: 101 Average Difference: 0.149 +/- 1.832 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 120 Average Difference: -0.081 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 102 Average Difference: 0.030 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 0.865 ppm Count: 107 Average Difference: 0.041 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 0.737 ppm Count: 94 Average Difference: -0.189 +/- 0.716 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 101 Average Difference: -0.040 +/- 0.354 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.546 4.546 5.334 -0.788 RESID 2 (S): CA 58.499 58.499 56.991 1.508 RESID 2 (S): CB 64.011 64.011 65.076 -1.065 RESID 3 (D): HA 4.602 4.602 5.374 -0.772 RESID 3 (D): C 176.010 176.010 174.479 1.531 RESID 3 (D): CA 54.736 54.736 53.427 1.309 RESID 3 (D): CB 41.269 41.269 41.605 -0.336 RESID 4 (A): N 123.253 123.253 121.203 2.050 RESID 4 (A): HA 4.326 4.326 5.306 -0.980 RESID 4 (A): C 178.097 178.097 176.169 1.928 RESID 4 (A): CA 52.847 52.847 51.810 1.037 RESID 4 (A): CB 19.323 19.323 20.835 -1.512 RESID 4 (A): H 8.095 8.095 9.205 -1.110 RESID 5 (G): N 107.651 107.651 106.899 0.752 RESID 5 (G): C 174.828 174.828 173.851 0.977 RESID 5 (G): CA 45.448 45.448 44.968 0.480 RESID 5 (G): H 8.167 8.167 8.304 -0.137 RESID 6 (R): N 120.230 120.230 118.694 1.536 RESID 6 (R): HA 4.349 4.349 4.214 0.135 RESID 6 (R): C 176.562 176.562 175.082 1.480 RESID 6 (R): CA 56.399 56.399 56.788 -0.389 RESID 6 (R): CB 30.831 30.831 30.684 0.147 RESID 6 (R): H 8.060 8.060 8.242 -0.182 RESID 7 (K): N 121.076 121.076 118.515 2.561 RESID 7 (K): HA 4.257 4.257 4.599 -0.342 RESID 7 (K): C 177.010 177.010 176.926 0.084 RESID 7 (K): CA 56.920 56.920 55.741 1.179 RESID 7 (K): CB 32.831 32.831 34.677 -1.846 RESID 7 (K): H 8.181 8.181 8.278 -0.097 RESID 8 (G): N 108.196 108.196 109.406 -1.210 RESID 8 (G): C 174.828 174.828 176.041 -1.213 RESID 8 (G): CA 45.829 45.829 47.036 -1.207 RESID 8 (G): H 8.141 8.141 8.693 -0.552 RESID 9 (F): N 120.374 120.374 121.145 -0.771 RESID 9 (F): HA 4.392 4.392 4.498 -0.106 RESID 9 (F): C 176.898 176.898 176.956 -0.058 RESID 9 (F): CA 59.980 59.980 59.050 0.930 RESID 9 (F): CB 39.553 39.553 39.349 0.204 RESID 9 (F): H 8.072 8.072 8.324 -0.252 RESID 10 (G): N 107.944 107.944 108.074 -0.130 RESID 10 (G): C 175.441 175.441 175.349 0.092 RESID 10 (G): CA 46.822 46.822 47.264 -0.442 RESID 10 (G): H 8.431 8.431 7.745 0.686 RESID 11 (E): N 121.098 121.098 121.219 -0.121 RESID 11 (E): HA 4.100 4.100 3.912 0.188 RESID 11 (E): C 175.234 175.234 179.145 -3.911 RESID 11 (E): CA 58.971 58.971 59.280 -0.309 RESID 11 (E): CB 29.898 29.898 29.041 0.857 RESID 11 (E): H 8.003 8.003 7.786 0.217 RESID 12 (K): N 119.103 119.103 119.382 -0.279 RESID 12 (K): HA 4.144 4.144 4.015 0.129 RESID 12 (K): C 178.520 178.520 178.824 -0.304 RESID 12 (K): CA 58.337 58.337 58.662 -0.325 RESID 12 (K): CB 32.394 32.394 32.118 0.276 RESID 12 (K): H 7.930 7.930 7.355 0.575 RESID 13 (A): N 121.534 121.534 122.750 -1.216 RESID 13 (A): HA 4.011 4.011 3.991 0.020 RESID 13 (A): C 178.364 178.364 179.907 -1.543 RESID 13 (A): CA 54.728 54.728 55.227 -0.499 RESID 13 (A): CB 18.460 18.460 17.999 0.461 RESID 13 (A): H 8.216 8.216 8.377 -0.161 RESID 14 (S): N 111.263 111.263 112.320 -1.057 RESID 14 (S): HA 4.114 4.114 4.167 -0.053 RESID 14 (S): C 176.148 176.148 176.875 -0.727 RESID 14 (S): CA 61.159 61.159 61.986 -0.827 RESID 14 (S): CB 63.250 63.250 63.065 0.186 RESID 14 (S): H 8.000 8.000 8.184 -0.183 RESID 15 (E): N 119.902 119.902 120.137 -0.235 RESID 15 (E): HA 4.166 4.166 4.122 0.044 RESID 15 (E): C 177.493 177.493 177.879 -0.386 RESID 15 (E): CA 58.013 58.013 58.759 -0.746 RESID 15 (E): CB 29.941 29.941 29.613 0.328 RESID 15 (E): H 7.724 7.724 7.410 0.314 RESID 16 (A): N 120.687 120.687 122.467 -1.780 RESID 16 (A): HA 4.261 4.261 4.021 0.240 RESID 16 (A): C 177.933 177.933 179.190 -1.257 RESID 16 (A): CA 53.775 53.775 55.009 -1.234 RESID 16 (A): CB 19.544 19.544 18.969 0.575 RESID 16 (A): H 7.726 7.726 8.121 -0.395 RESID 17 (L): N 116.559 116.559 116.220 0.339 RESID 17 (L): HA 4.359 4.359 4.140 0.219 RESID 17 (L): C 176.277 176.277 177.655 -1.378 RESID 17 (L): CA 54.934 54.934 57.021 -2.087 RESID 17 (L): CB 42.564 42.564 41.600 0.964 RESID 17 (L): H 7.634 7.634 7.560 0.074 RESID 18 (K): N 120.269 120.269 119.435 0.834 RESID 18 (K): HA 4.567 4.567 4.402 0.165 RESID 18 (K): CA 54.489 54.489 55.286 -0.797 RESID 18 (K): CB 32.520 32.520 32.618 -0.098 RESID 18 (K): H 7.761 7.761 7.546 0.215 RESID 19 (P): HA 4.443 4.443 4.398 0.045 RESID 19 (P): C 176.984 176.984 176.022 0.962 RESID 19 (P): CA 63.833 63.833 63.181 0.652 RESID 19 (P): CB 32.247 32.247 32.372 -0.125 RESID 20 (D): N 119.103 119.103 117.370 1.733 RESID 20 (D): HA 4.602 4.602 4.644 -0.042 RESID 20 (D): C 176.639 176.639 175.138 1.501 RESID 20 (D): CA 54.497 54.497 53.903 0.594 RESID 20 (D): CB 41.231 41.231 41.951 -0.720 RESID 20 (D): H 8.383 8.383 8.304 0.079 RESID 21 (S): N 115.970 115.970 114.645 1.325 RESID 21 (S): HA 4.376 4.376 4.227 0.149 RESID 21 (S): C 174.889 174.889 173.030 1.859 RESID 21 (S): CA 59.093 59.093 59.261 -0.168 RESID 21 (S): CB 63.860 63.860 63.261 0.599 RESID 21 (S): H 8.054 8.054 8.500 -0.446 RESID 22 (Q): N 120.766 120.766 119.997 0.769 RESID 22 (Q): HA 4.278 4.278 4.359 -0.081 RESID 22 (Q): C 175.984 175.984 174.348 1.636 RESID 22 (Q): CA 56.739 56.739 55.376 1.363 RESID 22 (Q): CB 29.191 29.191 30.266 -1.075 RESID 22 (Q): H 8.452 8.452 8.255 0.197 RESID 23 (K): N 120.410 120.410 119.286 1.124 RESID 23 (K): HA 4.337 4.337 4.530 -0.193 RESID 23 (K): C 176.191 176.191 176.220 -0.029 RESID 23 (K): CA 56.208 56.208 56.037 0.171 RESID 23 (K): CB 33.736 33.736 32.873 0.863 RESID 23 (K): H 7.935 7.935 8.317 -0.382 RESID 24 (S): N 117.302 117.302 110.714 6.588 RESID 24 (S): HA 4.492 4.492 4.167 0.325 RESID 24 (S): C 175.717 175.717 174.607 1.110 RESID 24 (S): CA 58.145 58.145 59.303 -1.158 RESID 24 (S): CB 63.815 63.815 62.826 0.989 RESID 24 (S): H 8.365 8.365 8.633 -0.268 RESID 25 (Y): N 121.904 121.904 120.978 0.926 RESID 25 (Y): HA 4.382 4.382 4.109 0.273 RESID 25 (Y): C 177.752 177.752 176.815 0.937 RESID 25 (Y): CA 60.945 60.945 60.966 -0.021 RESID 25 (Y): CB 37.821 37.821 37.793 0.028 RESID 25 (Y): H 8.205 8.205 8.641 -0.436 RESID 26 (A): N 121.123 121.123 120.878 0.245 RESID 26 (A): HA 4.057 4.057 3.992 0.065 RESID 26 (A): C 179.037 179.037 180.077 -1.040 RESID 26 (A): CA 55.537 55.537 55.336 0.201 RESID 26 (A): CB 18.474 18.474 17.914 0.560 RESID 26 (A): H 8.233 8.233 8.477 -0.244 RESID 27 (E): N 117.313 117.313 118.213 -0.900 RESID 27 (E): HA 4.017 4.017 4.069 -0.052 RESID 27 (E): C 179.166 179.166 178.992 0.174 RESID 27 (E): CA 59.478 59.478 59.089 0.389 RESID 27 (E): CB 29.866 29.866 29.689 0.176 RESID 27 (E): H 7.922 7.922 7.922 0.000 RESID 28 (Q): N 118.602 118.602 119.474 -0.872 RESID 28 (Q): HA 4.188 4.188 3.885 0.303 RESID 28 (Q): C 179.132 179.132 178.875 0.257 RESID 28 (Q): CA 58.845 58.845 58.757 0.088 RESID 28 (Q): CB 29.382 29.382 28.446 0.936 RESID 28 (Q): H 8.179 8.179 7.643 0.536 RESID 29 (G): N 107.984 107.984 106.830 1.154 RESID 29 (G): C 174.518 174.518 175.661 -1.143 RESID 29 (G): CA 47.586 47.586 46.626 0.960 RESID 29 (G): H 8.804 8.804 8.432 0.372 RESID 30 (K): N 121.339 121.339 122.282 -0.943 RESID 30 (K): HA 3.961 3.961 3.848 0.113 RESID 30 (K): C 178.925 178.925 179.139 -0.214 RESID 30 (K): CA 60.400 60.400 60.103 0.297 RESID 30 (K): CB 32.427 32.427 32.285 0.142 RESID 30 (K): H 8.406 8.406 7.469 0.937 RESID 31 (E): N 119.880 119.880 118.200 1.680 RESID 31 (E): HA 4.040 4.040 3.998 0.042 RESID 31 (E): C 177.761 177.761 178.845 -1.084 RESID 31 (E): CA 59.531 59.531 59.159 0.372 RESID 31 (E): CB 29.531 29.531 29.453 0.078 RESID 31 (E): H 8.090 8.090 8.169 -0.079 RESID 32 (Y): N 119.786 119.786 121.078 -1.292 RESID 32 (Y): HA 4.271 4.271 4.146 0.125 RESID 32 (Y): C 178.054 178.054 177.558 0.496 RESID 32 (Y): CA 61.720 61.720 61.781 -0.061 RESID 32 (Y): CB 38.931 38.931 38.610 0.321 RESID 32 (Y): H 8.052 8.052 7.744 0.308 RESID 33 (I): N 116.856 116.856 118.004 -1.148 RESID 33 (I): HA 3.792 3.792 3.688 0.104 RESID 33 (I): C 177.519 177.519 178.080 -0.561 RESID 33 (I): CA 64.019 64.019 64.963 -0.945 RESID 33 (I): CB 38.111 38.111 37.598 0.513 RESID 33 (I): H 8.249 8.249 8.163 0.086 RESID 34 (T): N 114.203 114.203 115.808 -1.605 RESID 34 (T): HA 3.934 3.934 3.981 -0.047 RESID 34 (T): C 176.579 176.579 176.735 -0.156 RESID 34 (T): CA 66.459 66.459 67.207 -0.748 RESID 34 (T): CB 68.845 68.845 68.384 0.461 RESID 34 (T): H 8.254 8.254 8.053 0.201 RESID 35 (D): N 121.116 121.116 120.826 0.290 RESID 35 (D): HA 4.496 4.496 4.462 0.034 RESID 35 (D): C 177.933 177.933 178.133 -0.200 RESID 35 (D): CA 57.062 57.062 56.884 0.178 RESID 35 (D): CB 41.828 41.828 40.742 1.086 RESID 35 (D): H 7.880 7.880 7.825 0.055 RESID 36 (K): N 116.457 116.457 119.563 -3.106 RESID 36 (K): HA 4.157 4.157 4.054 0.103 RESID 36 (K): C 177.968 177.968 178.587 -0.619 RESID 36 (K): CA 56.871 56.871 58.845 -1.974 RESID 36 (K): CB 31.913 31.913 32.213 -0.300 RESID 36 (K): H 7.677 7.677 7.301 0.376 RESID 37 (A): N 121.588 121.588 121.266 0.322 RESID 37 (A): HA 4.005 4.005 4.037 -0.032 RESID 37 (A): C 178.795 178.795 179.975 -1.180 RESID 37 (A): CA 55.331 55.331 55.023 0.308 RESID 37 (A): CB 18.474 18.474 18.169 0.305 RESID 37 (A): H 8.296 8.296 8.068 0.228 RESID 38 (D): N 116.490 116.490 118.038 -1.548 RESID 38 (D): HA 4.409 4.409 4.485 -0.076 RESID 38 (D): C 178.347 178.347 178.417 -0.070 RESID 38 (D): CA 56.729 56.729 57.279 -0.550 RESID 38 (D): CB 41.048 41.048 41.120 -0.072 RESID 38 (D): H 8.046 8.046 7.620 0.426 RESID 39 (K): N 118.627 118.627 120.759 -2.132 RESID 39 (K): HA 4.148 4.148 4.055 0.093 RESID 39 (K): C 178.588 178.588 178.974 -0.386 RESID 39 (K): CA 58.226 58.226 59.608 -1.382 RESID 39 (K): CB 32.657 32.657 32.630 0.027 RESID 39 (K): H 7.757 7.757 7.487 0.270 RESID 40 (V): N 116.146 116.146 118.768 -2.622 RESID 40 (V): HA 3.909 3.909 3.742 0.167 RESID 40 (V): C 176.683 176.683 177.349 -0.666 RESID 40 (V): CA 64.408 64.408 65.715 -1.307 RESID 40 (V): CB 32.334 32.334 31.672 0.662 RESID 40 (V): H 7.792 7.792 8.554 -0.762 RESID 41 (A): N 122.561 122.561 121.029 1.532 RESID 41 (A): HA 4.123 4.123 4.217 -0.094 RESID 41 (A): C 179.106 179.106 179.701 -0.595 RESID 41 (A): CA 54.529 54.529 54.527 0.002 RESID 41 (A): CB 18.601 18.601 18.419 0.182 RESID 41 (A): H 8.094 8.094 7.521 0.573 RESID 42 (G): N 105.072 105.072 107.055 -1.983 RESID 42 (G): C 174.941 174.941 176.036 -1.095 RESID 42 (G): CA 46.027 46.027 46.417 -0.390 RESID 42 (G): H 8.044 8.044 8.296 -0.252 RESID 43 (K): N 119.123 119.123 119.715 -0.592 RESID 43 (K): HA 4.341 4.341 4.191 0.150 RESID 43 (K): C 176.631 176.631 176.690 -0.059 RESID 43 (K): CA 56.797 56.797 56.655 0.142 RESID 43 (K): CB 33.396 33.396 32.802 0.594 RESID 43 (K): H 7.834 7.834 8.230 -0.396 RESID 44 (V): N 116.413 116.413 119.174 -2.761 RESID 44 (V): HA 4.146 4.146 4.073 0.073 RESID 44 (V): C 175.018 175.018 174.497 0.521 RESID 44 (V): CA 62.331 62.331 61.373 0.958 RESID 44 (V): CB 32.641 32.641 33.518 -0.877 RESID 44 (V): H 7.650 7.650 7.144 0.506 RESID 45 (Q): N 122.078 122.078 127.514 -5.436 RESID 45 (Q): HA 4.659 4.659 4.781 -0.122 RESID 45 (Q): CA 53.664 53.664 51.909 1.755 RESID 45 (Q): CB 29.329 29.329 28.181 1.148 RESID 45 (Q): H 8.154 8.154 8.533 -0.379 RESID 46 (P): HA 4.433 4.433 4.329 0.104 RESID 46 (P): C 177.329 177.329 178.278 -0.949 RESID 46 (P): CA 63.754 63.754 64.819 -1.065 RESID 46 (P): CB 32.231 32.231 32.334 -0.103 RESID 47 (E): N 119.456 119.456 119.450 0.006 RESID 47 (E): HA 4.211 4.211 4.008 0.203 RESID 47 (E): C 176.484 176.484 175.717 0.767 RESID 47 (E): CA 57.468 57.468 58.911 -1.443 RESID 47 (E): CB 30.329 30.329 30.158 0.171 RESID 47 (E): H 8.491 8.491 8.649 -0.158 RESID 48 (D): N 119.108 119.108 113.480 5.628 RESID 48 (D): HA 4.585 4.585 4.725 -0.140 RESID 48 (D): C 175.863 175.863 174.870 0.993 RESID 48 (D): CA 54.579 54.579 54.625 -0.046 RESID 48 (D): CB 41.131 41.131 40.539 0.592 RESID 48 (D): H 8.137 8.137 7.799 0.338 RESID 49 (N): N 117.714 117.714 120.324 -2.610 RESID 49 (N): HA 4.665 4.665 4.646 0.019 RESID 49 (N): C 174.975 174.975 174.614 0.361 RESID 49 (N): CA 53.728 53.728 54.056 -0.328 RESID 49 (N): CB 39.131 39.131 39.291 -0.160 RESID 49 (N): H 8.173 8.173 8.820 -0.647 RESID 50 (K): N 120.215 120.215 119.005 1.210 RESID 50 (K): HA 4.308 4.308 4.608 -0.300 RESID 50 (K): C 176.950 176.950 175.908 1.042 RESID 50 (K): CA 56.828 56.828 56.691 0.137 RESID 50 (K): CB 33.031 33.031 33.845 -0.814 RESID 50 (K): H 8.098 8.098 8.417 -0.319 RESID 51 (G): N 109.286 109.286 109.553 -0.267 RESID 51 (G): C 175.251 175.251 174.513 0.738 RESID 51 (G): CA 45.913 45.913 44.383 1.530 RESID 51 (G): H 8.295 8.295 7.741 0.554 RESID 52 (V): N 119.528 119.528 122.747 -3.219 RESID 52 (V): HA 3.864 3.864 3.804 0.060 RESID 52 (V): C 176.372 176.372 176.233 0.139 RESID 52 (V): CA 64.346 64.346 64.409 -0.063 RESID 52 (V): CB 32.230 32.230 31.680 0.550 RESID 52 (V): H 7.940 7.940 8.536 -0.596 RESID 53 (F): N 118.265 118.265 119.905 -1.640 RESID 53 (F): HA 4.593 4.593 4.736 -0.143 RESID 53 (F): C 176.441 176.441 177.741 -1.300 RESID 53 (F): CA 58.676 58.676 59.764 -1.088 RESID 53 (F): CB 38.635 38.635 38.853 -0.218 RESID 53 (F): H 8.046 8.046 7.754 0.292 RESID 54 (Q): N 119.441 119.441 120.231 -0.790 RESID 54 (Q): HA 4.171 4.171 4.173 -0.002 RESID 54 (Q): C 177.166 177.166 178.825 -1.659 RESID 54 (Q): CA 57.549 57.549 59.246 -1.697 RESID 54 (Q): CB 29.499 29.499 28.167 1.332 RESID 54 (Q): H 7.978 7.978 8.916 -0.938 RESID 55 (G): N 107.822 107.822 108.420 -0.598 RESID 55 (G): C 175.294 175.294 175.617 -0.323 RESID 55 (G): CA 46.188 46.188 46.841 -0.653 RESID 55 (G): H 8.120 8.120 8.062 0.058 RESID 56 (V): N 119.174 119.174 121.049 -1.875 RESID 56 (V): HA 3.972 3.972 3.765 0.207 RESID 56 (V): C 176.527 176.527 176.354 0.173 RESID 56 (V): CA 64.004 64.004 65.309 -1.305 RESID 56 (V): CB 32.192 32.192 31.728 0.464 RESID 56 (V): H 7.774 7.774 7.806 -0.032 RESID 57 (H): N 119.221 119.221 117.701 1.520 RESID 57 (H): HA 4.542 4.542 4.664 -0.122 RESID 57 (H): CA 56.973 56.973 58.282 -1.309 RESID 57 (H): CB 29.608 29.608 30.978 -1.370 RESID 57 (H): H 8.201 8.201 8.216 -0.015 RESID 58 (D): HA 4.580 4.580 4.196 0.384 RESID 58 (D): C 177.097 177.097 177.946 -0.849 RESID 58 (D): CA 55.021 55.021 57.175 -2.154 RESID 58 (D): CB 41.236 41.236 40.567 0.669 RESID 59 (S): N 116.347 116.347 115.046 1.301 RESID 59 (S): HA 4.372 4.372 3.978 0.394 RESID 59 (S): C 175.087 175.087 175.605 -0.518 RESID 59 (S): CA 59.207 59.207 61.838 -2.631 RESID 59 (S): CB 63.780 63.780 63.288 0.492 RESID 59 (S): H 8.134 8.134 8.325 -0.191 RESID 60 (A): N 125.097 125.097 121.307 3.790 RESID 60 (A): HA 4.253 4.253 4.225 0.028 RESID 60 (A): C 178.192 178.192 178.324 -0.132 RESID 60 (A): CA 53.561 53.561 53.786 -0.225 RESID 60 (A): CB 19.078 19.078 18.472 0.606 RESID 60 (A): H 8.203 8.203 7.672 0.531 RESID 61 (E): N 118.432 118.432 118.621 -0.189 RESID 61 (E): HA 4.200 4.200 3.996 0.204 RESID 61 (E): C 177.036 177.036 178.117 -1.081 RESID 61 (E): CA 57.224 57.224 58.871 -1.647 RESID 61 (E): CB 30.228 30.228 29.753 0.475 RESID 61 (E): H 8.095 8.095 7.620 0.475 RESID 62 (K): N 120.770 120.770 115.559 5.211 RESID 62 (K): HA 4.297 4.297 4.443 -0.146 RESID 62 (K): C 177.450 177.450 176.889 0.561 RESID 62 (K): CA 56.826 56.826 56.126 0.700 RESID 62 (K): CB 32.943 32.943 34.682 -1.739 RESID 62 (K): H 7.969 7.969 7.555 0.414 RESID 63 (G): N 108.912 108.912 109.483 -0.571 RESID 63 (G): C 174.432 174.432 174.555 -0.123 RESID 63 (G): CA 45.751 45.751 45.570 0.181 RESID 63 (G): H 8.287 8.287 8.251 0.036 RESID 64 (K): N 120.529 120.529 119.288 1.241 RESID 64 (K): HA 4.298 4.298 4.131 0.167 RESID 64 (K): C 176.622 176.622 176.047 0.575 RESID 64 (K): CA 56.731 56.731 56.983 -0.252 RESID 64 (K): CB 33.117 33.117 32.705 0.412 RESID 64 (K): H 8.019 8.019 8.259 -0.240 RESID 65 (D): N 120.673 120.673 119.883 0.790 RESID 65 (D): HA 4.580 4.580 4.592 -0.012 RESID 65 (D): C 176.226 176.226 176.078 0.148 RESID 65 (D): CA 54.783 54.783 55.370 -0.587 RESID 65 (D): CB 41.172 41.172 40.661 0.511 RESID 65 (D): H 8.296 8.296 8.029 0.267 RESID 66 (N): N 118.902 118.902 122.908 -4.006 RESID 66 (N): HA 4.690 4.690 4.681 0.009 RESID 66 (N): C 175.217 175.217 175.286 -0.069 RESID 66 (N): CA 53.475 53.475 53.471 0.004 RESID 66 (N): CB 39.117 39.117 39.436 -0.319 RESID 66 (N): H 8.212 8.212 8.204 0.008 RESID 67 (A): N 124.149 124.149 121.849 2.300 RESID 67 (A): HA 4.300 4.300 4.267 0.033 RESID 67 (A): C 177.890 177.890 176.928 0.962 RESID 67 (A): CA 53.053 53.053 53.319 -0.266 RESID 67 (A): CB 19.427 19.427 18.989 0.438 RESID 67 (A): H 8.212 8.212 8.065 0.147 RESID 68 (E): N 119.216 119.216 122.406 -3.190 RESID 68 (E): HA 4.271 4.271 4.288 -0.017 RESID 68 (E): C 177.243 177.243 176.829 0.414 RESID 68 (E): CA 56.797 56.797 56.432 0.365 RESID 68 (E): CB 30.159 30.159 30.238 -0.079 RESID 68 (E): H 8.286 8.286 8.562 -0.276 RESID 69 (G): N 109.637 109.637 108.987 0.650 RESID 69 (G): C 174.371 174.371 173.150 1.221 RESID 69 (G): CA 45.634 45.634 45.868 -0.235 RESID 69 (G): H 8.293 8.293 8.081 0.212 RESID 70 (Q): N 119.629 119.629 119.934 -0.305 RESID 70 (Q): HA 4.393 4.393 4.160 0.233 RESID 70 (Q): C 176.502 176.502 175.932 0.570 RESID 70 (Q): CA 56.046 56.046 55.581 0.465 RESID 70 (Q): CB 29.627 29.627 29.198 0.429 RESID 70 (Q): H 8.201 8.201 8.264 -0.063 RESID 71 (G): N 109.977 109.977 111.511 -1.534 RESID 71 (G): C 173.992 173.992 174.318 -0.326 RESID 71 (G): CA 45.634 45.634 44.679 0.954 RESID 71 (G): H 8.424 8.424 8.187 0.237 RESID 72 (E): N 120.532 120.532 122.721 -2.189 RESID 72 (E): HA 4.411 4.411 4.226 0.185 RESID 72 (E): C 176.639 176.639 176.624 0.015 RESID 72 (E): CA 56.618 56.618 56.714 -0.096 RESID 72 (E): CB 30.731 30.731 29.777 0.954 RESID 72 (E): H 8.244 8.244 8.539 -0.295 RESID 73 (S): N 117.827 117.827 122.234 -4.407 RESID 73 (S): HA 4.589 4.589 4.470 0.119 RESID 73 (S): C 175.475 175.475 175.644 -0.169 RESID 73 (S): CA 58.064 58.064 58.229 -0.165 RESID 73 (S): CB 64.761 64.761 63.213 1.548 RESID 73 (S): H 8.689 8.689 8.795 -0.106 RESID 74 (L): N 124.414 124.414 129.244 -4.830 RESID 74 (L): HA 4.201 4.201 3.996 0.205 RESID 74 (L): C 178.735 178.735 177.684 1.051 RESID 74 (L): CA 57.895 57.895 57.378 0.517 RESID 74 (L): CB 41.934 41.934 41.862 0.072 RESID 74 (L): H 8.514 8.514 8.474 0.040 RESID 75 (A): N 120.291 120.291 119.921 0.370 RESID 75 (A): HA 3.990 3.990 3.977 0.013 RESID 75 (A): C 179.046 179.046 180.064 -1.018 RESID 75 (A): CA 55.267 55.267 54.973 0.294 RESID 75 (A): CB 18.594 18.594 17.681 0.913 RESID 75 (A): H 8.160 8.160 8.278 -0.118 RESID 76 (D): N 117.288 117.288 117.119 0.169 RESID 76 (D): HA 4.406 4.406 4.534 -0.128 RESID 76 (D): C 178.476 178.476 178.682 -0.206 RESID 76 (D): CA 57.133 57.133 56.913 0.220 RESID 76 (D): CB 40.652 40.652 41.119 -0.467 RESID 76 (D): H 7.773 7.773 8.195 -0.422 RESID 77 (Q): N 119.454 119.454 119.175 0.279 RESID 77 (Q): HA 4.162 4.162 4.221 -0.059 RESID 77 (Q): C 178.037 178.037 178.135 -0.098 RESID 77 (Q): CA 58.381 58.381 57.810 0.570 RESID 77 (Q): CB 29.480 29.480 28.286 1.194 RESID 77 (Q): H 7.994 7.994 7.746 0.248 RESID 78 (A): N 121.577 121.577 123.484 -1.907 RESID 78 (A): HA 4.149 4.149 4.184 -0.035 RESID 78 (A): C 178.977 178.977 179.531 -0.554 RESID 78 (A): CA 55.131 55.131 55.191 -0.061 RESID 78 (A): CB 18.655 18.655 18.314 0.341 RESID 78 (A): H 8.498 8.498 8.519 -0.021 RESID 79 (R): N 117.138 117.138 118.314 -1.176 RESID 79 (R): HA 4.012 4.012 4.008 0.004 RESID 79 (R): C 175.449 175.449 178.778 -3.329 RESID 79 (R): CA 59.503 59.503 59.469 0.034 RESID 79 (R): CB 30.146 30.146 29.951 0.195 RESID 79 (R): H 8.101 8.101 7.819 0.282 RESID 80 (D): N 120.784 120.784 119.549 1.235 RESID 80 (D): HA 4.513 4.513 4.502 0.011 RESID 80 (D): C 178.882 178.882 178.457 0.425 RESID 80 (D): CA 56.876 56.876 57.679 -0.803 RESID 80 (D): CB 40.328 40.328 41.033 -0.705 RESID 80 (D): H 8.000 8.000 7.721 0.279 RESID 81 (Y): N 120.298 120.298 120.886 -0.588 RESID 81 (Y): HA 4.431 4.431 4.296 0.135 RESID 81 (Y): C 177.855 177.855 177.547 0.308 RESID 81 (Y): CA 60.834 60.834 60.399 0.435 RESID 81 (Y): CB 38.478 38.478 38.697 -0.219 RESID 81 (Y): H 8.127 8.127 7.641 0.486 RESID 82 (M): N 118.452 118.452 117.484 0.968 RESID 82 (M): HA 4.239 4.239 3.914 0.325 RESID 82 (M): C 178.175 178.175 178.765 -0.590 RESID 82 (M): CA 58.757 58.757 58.343 0.414 RESID 82 (M): CB 32.631 32.631 31.962 0.669 RESID 82 (M): H 8.382 8.382 8.821 -0.439 RESID 83 (G): N 106.740 106.740 105.438 1.302 RESID 83 (G): C 176.717 176.717 175.228 1.489 RESID 83 (G): CA 47.331 47.331 47.193 0.138 RESID 83 (G): H 8.308 8.308 7.988 0.320 RESID 84 (A): N 125.357 125.357 122.993 2.364 RESID 84 (A): HA 4.287 4.287 4.296 -0.009 RESID 84 (A): C 180.149 180.149 179.118 1.031 RESID 84 (A): CA 54.648 54.648 54.135 0.513 RESID 84 (A): CB 18.541 18.541 18.410 0.131 RESID 84 (A): H 7.905 7.905 7.552 0.353 RESID 85 (A): N 121.332 121.332 121.465 -0.133 RESID 85 (A): HA 4.025 4.025 4.014 0.011 RESID 85 (A): C 178.847 178.847 179.575 -0.728 RESID 85 (A): CA 55.283 55.283 54.736 0.547 RESID 85 (A): CB 18.487 18.487 18.275 0.212 RESID 85 (A): H 8.341 8.341 7.754 0.587 RESID 86 (K): N 116.980 116.980 119.747 -2.767 RESID 86 (K): HA 3.872 3.872 3.902 -0.030 RESID 86 (K): C 178.485 178.485 178.779 -0.294 RESID 86 (K): CA 60.193 60.193 59.909 0.284 RESID 86 (K): CB 32.331 32.331 32.180 0.151 RESID 86 (K): H 8.360 8.360 7.798 0.562 RESID 87 (S): N 113.632 113.632 114.206 -0.574 RESID 87 (S): HA 4.299 4.299 4.067 0.232 RESID 87 (S): C 176.467 176.467 176.448 0.019 RESID 87 (S): CA 61.614 61.614 61.410 0.203 RESID 87 (S): CB 63.064 63.064 62.927 0.137 RESID 87 (S): H 7.863 7.863 7.632 0.231 RESID 88 (K): N 120.925 120.925 121.356 -0.431 RESID 88 (K): HA 4.345 4.345 4.042 0.303 RESID 88 (K): C 178.502 178.502 178.949 -0.447 RESID 88 (K): CA 57.696 57.696 58.512 -0.816 RESID 88 (K): CB 32.011 32.011 32.152 -0.141 RESID 88 (K): H 7.843 7.843 7.475 0.368 RESID 89 (L): N 119.955 119.955 121.768 -1.813 RESID 89 (L): HA 4.105 4.105 3.914 0.191 RESID 89 (L): C 178.209 178.209 178.458 -0.249 RESID 89 (L): CA 58.197 58.197 57.912 0.285 RESID 89 (L): CB 41.631 41.631 41.547 0.084 RESID 89 (L): H 8.174 8.174 8.431 -0.257 RESID 90 (N): N 117.013 117.013 116.387 0.626 RESID 90 (N): HA 4.393 4.393 4.356 0.037 RESID 90 (N): C 174.164 174.164 177.741 -3.577 RESID 90 (N): CA 57.166 57.166 56.832 0.334 RESID 90 (N): CB 38.952 38.952 38.170 0.782 RESID 90 (N): H 8.223 8.223 8.226 -0.003 RESID 91 (D): N 119.959 119.959 119.225 0.734 RESID 91 (D): HA 4.457 4.457 4.414 0.043 RESID 91 (D): C 178.804 178.804 177.429 1.375 RESID 91 (D): CA 57.438 57.438 57.202 0.236 RESID 91 (D): CB 40.179 40.179 40.885 -0.706 RESID 91 (D): H 8.043 8.043 7.475 0.568 RESID 92 (A): N 123.900 123.900 122.388 1.512 RESID 92 (A): HA 4.203 4.203 4.250 -0.047 RESID 92 (A): C 178.951 178.951 179.502 -0.551 RESID 92 (A): CA 55.537 55.537 54.983 0.553 RESID 92 (A): CB 18.504 18.504 18.681 -0.177 RESID 92 (A): H 8.256 8.256 7.579 0.677 RESID 93 (V): N 118.228 118.228 119.850 -1.622 RESID 93 (V): HA 3.594 3.594 3.477 0.117 RESID 93 (V): C 178.761 178.761 177.972 0.789 RESID 93 (V): CA 67.157 67.157 67.672 -0.515 RESID 93 (V): CB 31.795 31.795 31.130 0.665 RESID 93 (V): H 8.449 8.449 8.589 -0.140 RESID 94 (E): N 120.485 120.485 119.347 1.138 RESID 94 (E): HA 4.045 4.045 3.936 0.109 RESID 94 (E): C 179.347 179.347 179.322 0.025 RESID 94 (E): CA 59.631 59.631 60.032 -0.402 RESID 94 (E): CB 29.531 29.531 29.621 -0.090 RESID 94 (E): H 8.175 8.175 7.860 0.315 RESID 95 (Y): N 120.806 120.806 119.715 1.091 RESID 95 (Y): HA 4.228 4.228 4.284 -0.056 RESID 95 (Y): C 178.407 178.407 177.599 0.808 RESID 95 (Y): CA 61.561 61.561 61.184 0.376 RESID 95 (Y): CB 38.631 38.631 38.602 0.029 RESID 95 (Y): H 8.197 8.197 7.369 0.828 RESID 96 (V): N 118.584 118.584 119.508 -0.924 RESID 96 (V): HA 3.483 3.483 3.624 -0.141 RESID 96 (V): C 177.752 177.752 178.092 -0.340 RESID 96 (V): CA 66.680 66.680 66.172 0.508 RESID 96 (V): CB 32.022 32.022 30.774 1.248 RESID 96 (V): H 8.525 8.525 8.492 0.033 RESID 97 (S): N 114.566 114.566 115.048 -0.482 RESID 97 (S): HA 4.080 4.080 3.976 0.104 RESID 97 (S): C 176.803 176.803 176.935 -0.132 RESID 97 (S): CA 61.800 61.800 61.748 0.052 RESID 97 (S): CB 63.258 63.258 62.678 0.580 RESID 97 (S): H 8.642 8.642 8.829 -0.187 RESID 98 (G): N 107.586 107.586 107.155 0.431 RESID 98 (G): C 175.553 175.553 175.064 0.489 RESID 98 (G): CA 46.556 46.556 45.913 0.644 RESID 98 (G): H 7.926 7.926 7.689 0.237 RESID 99 (R): N 119.948 119.948 119.769 0.179 RESID 99 (R): HA 4.203 4.203 4.221 -0.018 RESID 99 (R): C 177.830 177.830 178.078 -0.248 RESID 99 (R): CA 57.129 57.129 57.444 -0.315 RESID 99 (R): CB 30.212 30.212 31.011 -0.799 RESID 99 (R): H 7.611 7.611 7.402 0.209 RESID 100 (V): N 116.709 116.709 116.709 0.000 RESID 100 (V): HA 3.940 3.940 3.727 0.213 RESID 100 (V): C 176.381 176.381 176.544 -0.163 RESID 100 (V): CA 63.931 63.931 64.805 -0.874 RESID 100 (V): CB 32.331 32.331 31.528 0.803 RESID 100 (V): H 7.906 7.906 8.199 -0.293 RESID 101 (H): N 117.584 117.584 118.278 -0.694 RESID 101 (H): HA 4.775 4.775 4.203 0.572 RESID 101 (H): C 175.484 175.484 175.576 -0.092 RESID 101 (H): CA 55.862 55.862 57.520 -1.657 RESID 101 (H): CB 29.517 29.517 29.735 -0.218 RESID 101 (H): H 8.061 8.061 7.233 0.828 RESID 102 (G): N 109.164 109.164 113.048 -3.884 RESID 102 (G): C 174.121 174.121 174.313 -0.192 RESID 102 (G): CA 45.719 45.719 44.918 0.801 RESID 102 (G): H 7.990 7.990 8.893 -0.903 RESID 103 (E): N 120.493 120.493 121.038 -0.545 RESID 103 (E): HA 4.315 4.315 4.571 -0.256 RESID 103 (E): C 176.467 176.467 175.416 1.051 RESID 103 (E): CA 56.451 56.451 56.527 -0.076 RESID 103 (E): CB 30.731 30.731 30.914 -0.183 RESID 103 (E): H 8.320 8.320 8.196 0.124 RESID 104 (E): N 122.018 122.018 122.106 -0.088 RESID 104 (E): HA 4.263 4.263 4.193 0.070 RESID 104 (E): C 175.820 175.820 176.427 -0.607 RESID 104 (E): CA 56.480 56.480 56.908 -0.428 RESID 104 (E): CB 30.654 30.654 30.399 0.255 RESID 104 (E): H 8.358 8.358 8.330 0.028 RESID 105 (D): N 122.625 122.625 122.862 -0.237 RESID 105 (D): HA 4.898 4.898 4.700 0.198 RESID 105 (D): CA 51.728 51.728 53.253 -1.525 RESID 105 (D): CB 41.614 41.614 40.896 0.718 RESID 105 (D): H 8.350 8.350 8.448 -0.098 RESID 106 (P): HA 4.466 4.466 4.640 -0.174 RESID 106 (P): C 177.605 177.605 175.499 2.106 RESID 106 (P): CA 63.921 63.921 63.083 0.838 RESID 106 (P): CB 32.296 32.296 32.341 -0.045 RESID 107 (T): N 111.954 111.954 112.268 -0.314 RESID 107 (T): HA 4.281 4.281 4.827 -0.546 RESID 107 (T): C 174.889 174.889 173.429 1.460 RESID 107 (T): CA 62.896 62.896 61.405 1.491 RESID 107 (T): CB 69.593 69.593 70.452 -0.859 RESID 107 (T): H 8.355 8.355 8.413 -0.058 RESID 108 (K): N 123.177 123.177 120.422 2.755 RESID 108 (K): HA 4.355 4.355 4.997 -0.642 RESID 108 (K): C 175.406 175.406 175.907 -0.501 RESID 108 (K): CA 56.252 56.252 55.145 1.107 RESID 108 (K): CB 32.964 32.964 34.281 -1.317 RESID 108 (K): H 7.739 7.739 8.643 -0.904 N HA C CA CB H RESID 3 (D): ----- -0.772 1.531 1.309 -0.336 ----- RESID 4 (A): 2.050 -0.980 1.928 1.037 -1.512 -1.110 RESID 5 (G): 0.752 ----- 0.977 0.480 ----- -0.137 RESID 6 (R): 1.536 0.135 1.480 -0.389 0.147 -0.182 RESID 7 (K): 2.561 -0.342 0.084 1.179 -1.846 -0.097 RESID 8 (G): -1.210 ----- -1.213 -1.207 ----- -0.552 RESID 9 (F): -0.771 -0.106 -0.058 0.930 0.204 -0.252 RESID 10 (G): -0.130 ----- 0.092 -0.442 ----- 0.686 RESID 11 (E): -0.121 0.188 -3.911 -0.309 0.857 0.217 RESID 12 (K): -0.279 0.129 -0.304 -0.325 0.276 0.575 RESID 13 (A): -1.216 0.020 -1.543 -0.499 0.461 -0.161 RESID 14 (S): -1.057 -0.053 -0.727 -0.827 0.186 -0.183 RESID 15 (E): -0.235 0.044 -0.386 -0.746 0.328 0.314 RESID 16 (A): -1.780 0.240 -1.257 -1.234 0.575 -0.395 RESID 17 (L): 0.339 0.219 -1.378 -2.087 0.964 0.074 RESID 18 (K): 0.834 0.165 ----- -0.797 -0.098 0.215 RESID 19 (P): ----- 0.045 0.962 0.652 -0.125 ----- RESID 20 (D): 1.733 -0.042 1.501 0.594 -0.720 0.079 RESID 21 (S): 1.325 0.149 1.859 -0.168 0.599 -0.446 RESID 22 (Q): 0.769 -0.081 1.636 1.363 -1.075 0.197 RESID 23 (K): 1.124 -0.193 -0.029 0.171 0.863 -0.382 RESID 24 (S): 6.588 0.325 1.110 -1.158 0.989 -0.268 RESID 25 (Y): 0.926 0.273 0.937 -0.021 0.028 -0.436 RESID 26 (A): 0.245 0.065 -1.040 0.201 0.560 -0.244 RESID 27 (E): -0.900 -0.052 0.174 0.389 0.176 0.000 RESID 28 (Q): -0.872 0.303 0.257 0.088 0.936 0.536 RESID 29 (G): 1.154 ----- -1.143 0.960 ----- 0.372 RESID 30 (K): -0.943 0.113 -0.214 0.297 0.142 0.937 RESID 31 (E): 1.680 0.042 -1.084 0.372 0.078 -0.079 RESID 32 (Y): -1.292 0.125 0.496 -0.061 0.321 0.308 RESID 33 (I): -1.148 0.104 -0.561 -0.945 0.513 0.086 RESID 34 (T): -1.605 -0.047 -0.156 -0.748 0.461 0.201 RESID 35 (D): 0.290 0.034 -0.200 0.178 1.086 0.055 RESID 36 (K): -3.106 0.103 -0.619 -1.974 -0.300 0.376 RESID 37 (A): 0.322 -0.032 -1.180 0.308 0.305 0.228 RESID 38 (D): -1.548 -0.076 -0.070 -0.550 -0.072 0.426 RESID 39 (K): -2.132 0.093 -0.386 -1.382 0.027 0.270 RESID 40 (V): -2.622 0.167 -0.666 -1.307 0.662 -0.762 RESID 41 (A): 1.532 -0.094 -0.595 0.002 0.182 0.573 RESID 42 (G): -1.983 ----- -1.095 -0.390 ----- -0.252 RESID 43 (K): -0.592 0.150 -0.059 0.142 0.594 -0.396 RESID 44 (V): -2.761 0.073 0.521 0.958 -0.877 0.506 RESID 45 (Q): -5.436 -0.122 ----- 1.755 1.148 -0.379 RESID 46 (P): ----- 0.104 -0.949 -1.065 -0.103 ----- RESID 47 (E): 0.006 0.203 0.767 -1.443 0.171 -0.158 RESID 48 (D): 5.628 -0.140 0.993 -0.046 0.592 0.338 RESID 49 (N): -2.610 0.019 0.361 -0.328 -0.160 -0.647 RESID 50 (K): 1.210 -0.300 1.042 0.137 -0.814 -0.319 RESID 51 (G): -0.267 ----- 0.738 1.530 ----- 0.554 RESID 52 (V): -3.219 0.060 0.139 -0.063 0.550 -0.596 RESID 53 (F): -1.640 -0.143 -1.300 -1.088 -0.218 0.292 RESID 54 (Q): -0.790 -0.002 -1.659 -1.697 1.332 -0.938 RESID 55 (G): -0.598 ----- -0.323 -0.653 ----- 0.058 RESID 56 (V): -1.875 0.207 0.173 -1.305 0.464 -0.032 RESID 57 (H): 1.520 -0.122 ----- -1.309 -1.370 -0.015 RESID 58 (D): ----- 0.384 -0.849 -2.154 0.669 ----- RESID 59 (S): 1.301 0.394 -0.518 -2.631 0.492 -0.191 RESID 60 (A): 3.790 0.028 -0.132 -0.225 0.606 0.531 RESID 61 (E): -0.189 0.204 -1.081 -1.647 0.475 0.475 RESID 62 (K): 5.211 -0.146 0.561 0.700 -1.739 0.414 RESID 63 (G): -0.571 ----- -0.123 0.181 ----- 0.036 RESID 64 (K): 1.241 0.167 0.575 -0.252 0.412 -0.240 RESID 65 (D): 0.790 -0.012 0.148 -0.587 0.511 0.267 RESID 66 (N): -4.006 0.009 -0.069 0.004 -0.319 0.008 RESID 67 (A): 2.300 0.033 0.962 -0.266 0.438 0.147 RESID 68 (E): -3.190 -0.017 0.414 0.365 -0.079 -0.276 RESID 69 (G): 0.650 ----- 1.221 -0.235 ----- 0.212 RESID 70 (Q): -0.305 0.233 0.570 0.465 0.429 -0.063 RESID 71 (G): -1.534 ----- -0.326 0.954 ----- 0.237 RESID 72 (E): -2.189 0.185 0.015 -0.096 0.954 -0.295 RESID 73 (S): -4.407 0.119 -0.169 -0.165 1.548 -0.106 RESID 74 (L): -4.830 0.205 1.051 0.517 0.072 0.040 RESID 75 (A): 0.370 0.013 -1.018 0.294 0.913 -0.118 RESID 76 (D): 0.169 -0.128 -0.206 0.220 -0.467 -0.422 RESID 77 (Q): 0.279 -0.059 -0.098 0.570 1.194 0.248 RESID 78 (A): -1.907 -0.035 -0.554 -0.061 0.341 -0.021 RESID 79 (R): -1.176 0.004 -3.329 0.034 0.195 0.282 RESID 80 (D): 1.235 0.011 0.425 -0.803 -0.705 0.279 RESID 81 (Y): -0.588 0.135 0.308 0.435 -0.219 0.486 RESID 82 (M): 0.968 0.325 -0.590 0.414 0.669 -0.439 RESID 83 (G): 1.302 ----- 1.489 0.138 ----- 0.320 RESID 84 (A): 2.364 -0.009 1.031 0.513 0.131 0.353 RESID 85 (A): -0.133 0.011 -0.728 0.547 0.212 0.587 RESID 86 (K): -2.767 -0.030 -0.294 0.284 0.151 0.562 RESID 87 (S): -0.574 0.232 0.019 0.203 0.137 0.231 RESID 88 (K): -0.431 0.303 -0.447 -0.816 -0.141 0.368 RESID 89 (L): -1.813 0.191 -0.249 0.285 0.084 -0.257 RESID 90 (N): 0.626 0.037 -3.577 0.334 0.782 -0.003 RESID 91 (D): 0.734 0.043 1.375 0.236 -0.706 0.568 RESID 92 (A): 1.512 -0.047 -0.551 0.553 -0.177 0.677 RESID 93 (V): -1.622 0.117 0.789 -0.515 0.665 -0.140 RESID 94 (E): 1.138 0.109 0.025 -0.402 -0.090 0.315 RESID 95 (Y): 1.091 -0.056 0.808 0.376 0.029 0.828 RESID 96 (V): -0.924 -0.141 -0.340 0.508 1.248 0.033 RESID 97 (S): -0.482 0.104 -0.132 0.052 0.580 -0.187 RESID 98 (G): 0.431 ----- 0.489 0.644 ----- 0.237 RESID 99 (R): 0.179 -0.018 -0.248 -0.315 -0.799 0.209 RESID 100 (V): 0.000 0.213 -0.163 -0.874 0.803 -0.293 RESID 101 (H): -0.694 0.572 -0.092 -1.657 -0.218 0.828 RESID 102 (G): -3.884 ----- -0.192 0.801 ----- -0.903 RESID 103 (E): -0.545 -0.256 1.051 -0.076 -0.183 0.124 RESID 104 (E): -0.088 0.070 -0.607 -0.428 0.255 0.028 RESID 105 (D): -0.237 0.198 ----- -1.525 0.718 -0.098 RESID 106 (P): ----- -0.174 2.106 0.838 -0.045 ----- RESID 107 (T): -0.314 -0.546 1.460 1.491 -0.859 -0.058 RESID 108 (K): 2.755 -0.642 -0.501 1.107 -1.317 -0.904 DATA CS_STAT_INFO N RMS: 1.992 ppm Count: 101 Average Difference: 0.194 +/- 1.992 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 120 Average Difference: -0.053 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 102 Average Difference: 0.045 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 0.879 ppm Count: 107 Average Difference: 0.109 +/- 0.876 ppm DATA CS_STAT_INFO CB RMS: 0.690 ppm Count: 94 Average Difference: -0.146 +/- 0.678 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 101 Average Difference: -0.039 +/- 0.406 ppm