For BMRB entry 18833: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.623 -0.151 RESID 2 (P): C 175.867 175.867 175.775 0.092 RESID 2 (P): CA 62.840 62.840 62.534 0.306 RESID 2 (P): CB 32.313 32.313 32.591 -0.278 RESID 3 (K): N 124.698 124.698 121.075 3.623 RESID 3 (K): HA 4.607 4.607 4.448 0.159 RESID 3 (K): CA 53.607 53.607 54.446 -0.839 RESID 3 (K): CB 31.587 31.587 31.798 -0.211 RESID 3 (K): H 8.933 8.933 8.270 0.663 RESID 4 (P): HA 3.941 3.941 4.317 -0.376 RESID 4 (P): C 177.504 177.504 177.592 -0.088 RESID 4 (P): CA 64.512 64.512 63.790 0.722 RESID 4 (P): CB 31.670 31.670 31.444 0.226 RESID 5 (G): N 113.652 113.652 111.727 1.925 RESID 5 (G): C 174.146 174.146 173.563 0.583 RESID 5 (G): CA 45.072 45.072 44.821 0.251 RESID 5 (G): H 9.014 9.014 8.698 0.316 RESID 6 (D): N 121.766 121.766 120.731 1.035 RESID 6 (D): HA 4.671 4.671 4.822 -0.151 RESID 6 (D): C 175.762 175.762 175.390 0.372 RESID 6 (D): CA 54.899 54.899 53.287 1.612 RESID 6 (D): CB 41.406 41.406 42.553 -1.147 RESID 6 (D): H 8.489 8.489 7.728 0.761 RESID 7 (I): N 121.794 121.794 124.699 -2.905 RESID 7 (I): HA 5.333 5.333 4.597 0.736 RESID 7 (I): C 176.854 176.854 175.644 1.210 RESID 7 (I): CA 59.632 59.632 60.467 -0.835 RESID 7 (I): CB 38.215 38.215 38.796 -0.581 RESID 7 (I): H 8.368 8.368 8.553 -0.185 RESID 8 (F): N 125.873 125.873 125.625 0.248 RESID 8 (F): HA 5.064 5.064 4.992 0.072 RESID 8 (F): C 171.167 171.167 173.014 -1.847 RESID 8 (F): CA 55.550 55.550 55.329 0.221 RESID 8 (F): CB 41.333 41.333 41.463 -0.130 RESID 8 (F): H 9.498 9.498 8.851 0.647 RESID 9 (E): N 119.065 119.065 120.589 -1.524 RESID 9 (E): HA 5.215 5.215 4.808 0.407 RESID 9 (E): C 176.019 176.019 175.149 0.870 RESID 9 (E): CA 53.989 53.989 55.101 -1.112 RESID 9 (E): CB 33.411 33.411 32.058 1.353 RESID 9 (E): H 8.502 8.502 8.514 -0.012 RESID 10 (V): N 120.078 120.078 122.252 -2.174 RESID 10 (V): HA 4.135 4.135 4.303 -0.168 RESID 10 (V): C 173.177 173.177 174.323 -1.146 RESID 10 (V): CA 61.113 61.113 60.739 0.374 RESID 10 (V): CB 36.781 36.781 34.781 2.001 RESID 10 (V): H 8.581 8.581 8.856 -0.275 RESID 11 (E): N 126.482 126.482 126.726 -0.244 RESID 11 (E): HA 4.999 4.999 5.109 -0.111 RESID 11 (E): C 174.618 174.618 175.117 -0.499 RESID 11 (E): CA 54.814 54.814 55.017 -0.203 RESID 11 (E): CB 31.008 31.008 30.965 0.043 RESID 11 (E): H 7.810 7.810 8.539 -0.729 RESID 12 (L): N 126.093 126.093 127.123 -1.030 RESID 12 (L): HA 4.654 4.654 4.655 -0.001 RESID 12 (L): C 174.013 174.013 175.025 -1.012 RESID 12 (L): CA 53.174 53.174 52.989 0.185 RESID 12 (L): CB 45.866 45.866 43.940 1.926 RESID 12 (L): H 8.888 8.888 8.175 0.713 RESID 13 (A): N 126.137 126.137 129.330 -3.193 RESID 13 (A): HA 5.101 5.101 5.063 0.038 RESID 13 (A): C 177.290 177.290 177.230 0.060 RESID 13 (A): CA 49.883 49.883 50.872 -0.989 RESID 13 (A): CB 19.409 19.409 20.892 -1.483 RESID 13 (A): H 8.494 8.494 8.566 -0.072 RESID 14 (K): N 120.270 120.270 122.057 -1.787 RESID 14 (K): HA 3.798 3.798 4.572 -0.774 RESID 14 (K): C 176.313 176.313 176.186 0.127 RESID 14 (K): CA 57.798 57.798 55.293 2.505 RESID 14 (K): CB 33.913 33.913 31.274 2.639 RESID 14 (K): H 8.486 8.486 8.244 0.242 RESID 15 (N): N 117.746 117.746 117.923 -0.177 RESID 15 (N): HA 4.824 4.824 4.634 0.190 RESID 15 (N): CA 52.779 52.779 55.368 -2.589 RESID 15 (N): CB 40.122 40.122 38.336 1.786 RESID 15 (N): H 8.139 8.139 8.216 -0.077 RESID 16 (D): HA 4.301 4.301 4.476 -0.174 RESID 16 (D): C 175.367 175.367 175.959 -0.592 RESID 16 (D): CA 55.452 55.452 56.245 -0.793 RESID 16 (D): CB 39.456 39.456 41.468 -2.013 RESID 17 (N): N 111.793 111.793 114.229 -2.436 RESID 17 (N): HA 4.380 4.380 4.799 -0.419 RESID 17 (N): C 174.599 174.599 173.783 0.816 RESID 17 (N): CA 53.793 53.793 52.309 1.484 RESID 17 (N): CB 38.716 38.716 40.178 -1.462 RESID 17 (N): H 8.698 8.698 8.052 0.646 RESID 18 (S): N 112.321 112.321 115.492 -3.171 RESID 18 (S): HA 4.827 4.827 4.333 0.494 RESID 18 (S): CA 56.795 56.795 58.429 -1.634 RESID 18 (S): CB 64.855 64.855 64.334 0.521 RESID 18 (S): H 7.989 7.989 8.371 -0.382 RESID 19 (L): N 127.097 127.097 122.145 4.952 RESID 19 (L): HA 4.166 4.166 4.040 0.126 RESID 19 (L): C 177.329 177.329 178.079 -0.750 RESID 19 (L): CA 56.513 56.513 56.531 -0.018 RESID 19 (L): CB 43.319 43.319 41.940 1.379 RESID 19 (L): H 9.247 9.247 8.466 0.781 RESID 20 (G): N 104.340 104.340 104.861 -0.521 RESID 20 (G): C 175.984 175.984 173.370 2.614 RESID 20 (G): CA 46.799 46.799 45.250 1.549 RESID 20 (G): H 8.664 8.664 8.443 0.221 RESID 21 (I): N 115.279 115.279 117.643 -2.364 RESID 21 (I): HA 4.996 4.996 5.156 -0.160 RESID 21 (I): C 175.972 175.972 174.849 1.123 RESID 21 (I): CA 59.781 59.781 59.346 0.435 RESID 21 (I): CB 42.622 42.622 42.473 0.149 RESID 21 (I): H 7.614 7.614 7.588 0.026 RESID 22 (C): N 122.210 122.210 120.341 1.869 RESID 22 (C): HA 5.271 5.271 5.103 0.168 RESID 22 (C): C 175.904 175.904 172.999 2.905 RESID 22 (C): CA 51.945 51.945 57.492 -5.547 RESID 22 (C): CB 35.192 35.192 30.845 4.347 RESID 22 (C): H 8.506 8.506 8.434 0.072 RESID 23 (V): N 117.739 117.739 115.387 2.352 RESID 23 (V): HA 5.467 5.467 5.342 0.125 RESID 23 (V): C 173.821 173.821 174.144 -0.323 RESID 23 (V): CA 59.820 59.820 60.114 -0.294 RESID 23 (V): CB 35.755 35.755 35.569 0.186 RESID 23 (V): H 9.203 9.203 8.454 0.749 RESID 24 (T): N 114.753 114.753 114.311 0.442 RESID 24 (T): HA 4.649 4.649 4.664 -0.015 RESID 24 (T): C 171.786 171.786 173.010 -1.224 RESID 24 (T): CA 59.529 59.529 59.510 0.019 RESID 24 (T): CB 70.563 70.563 70.417 0.146 RESID 24 (T): H 9.237 9.237 8.652 0.585 RESID 25 (G): N 111.927 111.927 109.700 2.227 RESID 25 (G): C 174.099 174.099 173.327 0.772 RESID 25 (G): CA 44.612 44.612 44.699 -0.087 RESID 25 (G): H 8.291 8.291 8.624 -0.333 RESID 26 (G): N 107.140 107.140 107.160 -0.020 RESID 26 (G): C 176.180 176.180 173.704 2.476 RESID 26 (G): CA 43.803 43.803 45.421 -1.618 RESID 26 (G): H 7.545 7.545 8.530 -0.985 RESID 27 (V): N 116.837 116.837 120.698 -3.861 RESID 27 (V): HA 4.126 4.126 4.053 0.073 RESID 27 (V): C 175.764 175.764 175.577 0.187 RESID 27 (V): CA 63.795 63.795 61.825 1.970 RESID 27 (V): CB 31.983 31.983 30.756 1.226 RESID 27 (V): H 8.091 8.091 8.305 -0.214 RESID 28 (N): N 117.997 117.997 115.824 2.173 RESID 28 (N): HA 4.809 4.809 4.478 0.331 RESID 28 (N): C 174.860 174.860 174.514 0.346 RESID 28 (N): CA 53.455 53.455 53.805 -0.350 RESID 28 (N): CB 37.747 37.747 37.150 0.597 RESID 28 (N): H 8.795 8.795 8.200 0.595 RESID 29 (T): N 111.381 111.381 114.098 -2.717 RESID 29 (T): HA 4.689 4.689 4.462 0.227 RESID 29 (T): CA 61.526 61.526 61.081 0.445 RESID 29 (T): CB 70.889 70.889 69.840 1.049 RESID 29 (T): H 7.858 7.858 7.886 -0.028 RESID 30 (S): N 114.070 114.070 116.330 -2.260 RESID 30 (S): HA 4.535 4.535 4.129 0.406 RESID 30 (S): C 174.879 174.879 174.921 -0.042 RESID 30 (S): CA 58.380 58.380 60.113 -1.733 RESID 30 (S): CB 63.532 63.532 63.158 0.374 RESID 30 (S): H 8.433 8.433 8.640 -0.207 RESID 31 (V): N 118.337 118.337 117.111 1.226 RESID 31 (V): HA 4.091 4.091 4.174 -0.083 RESID 31 (V): C 176.528 176.528 176.630 -0.102 RESID 31 (V): CA 62.145 62.145 61.624 0.521 RESID 31 (V): CB 32.500 32.500 33.096 -0.596 RESID 31 (V): H 7.588 7.588 7.601 -0.013 RESID 32 (R): N 124.670 124.670 125.098 -0.428 RESID 32 (R): HA 4.011 4.011 4.079 -0.068 RESID 32 (R): CA 57.972 57.972 58.585 -0.613 RESID 32 (R): CB 29.575 29.575 30.020 -0.445 RESID 32 (R): H 8.511 8.511 8.573 -0.062 RESID 33 (H): HA 4.573 4.573 4.516 0.057 RESID 33 (H): C 175.064 175.064 175.681 -0.617 RESID 33 (H): CA 56.831 56.831 56.802 0.029 RESID 33 (H): CB 29.118 29.118 29.994 -0.876 RESID 34 (G): N 109.531 109.531 107.168 2.363 RESID 34 (G): C 174.582 174.582 175.011 -0.429 RESID 34 (G): CA 46.581 46.581 45.663 0.918 RESID 34 (G): H 8.471 8.471 7.428 1.043 RESID 35 (G): N 105.151 105.151 108.163 -3.012 RESID 35 (G): C 170.505 170.505 174.273 -3.768 RESID 35 (G): CA 44.577 44.577 43.974 0.603 RESID 35 (G): H 7.833 7.833 8.079 -0.246 RESID 36 (I): N 119.676 119.676 123.733 -4.057 RESID 36 (I): HA 4.712 4.712 4.446 0.266 RESID 36 (I): C 174.641 174.641 175.416 -0.775 RESID 36 (I): CA 57.084 57.084 58.842 -1.758 RESID 36 (I): CB 35.732 35.732 35.472 0.260 RESID 36 (I): H 8.350 8.350 7.630 0.720 RESID 37 (Y): N 123.307 123.307 126.694 -3.387 RESID 37 (Y): HA 5.307 5.307 5.052 0.255 RESID 37 (Y): C 176.165 176.165 176.526 -0.361 RESID 37 (Y): CA 55.847 55.847 57.344 -1.497 RESID 37 (Y): CB 42.329 42.329 39.675 2.655 RESID 37 (Y): H 8.892 8.892 8.019 0.873 RESID 38 (V): N 120.580 120.580 121.442 -0.862 RESID 38 (V): HA 3.736 3.736 4.044 -0.308 RESID 38 (V): C 175.983 175.983 176.454 -0.471 RESID 38 (V): CA 64.670 64.670 64.485 0.185 RESID 38 (V): CB 31.528 31.528 31.541 -0.014 RESID 38 (V): H 9.365 9.365 9.132 0.233 RESID 39 (K): N 133.297 133.297 130.393 2.904 RESID 39 (K): HA 4.385 4.385 4.420 -0.035 RESID 39 (K): C 174.520 174.520 175.566 -1.046 RESID 39 (K): CA 56.509 56.509 56.267 0.242 RESID 39 (K): CB 34.634 34.634 34.578 0.056 RESID 39 (K): H 9.560 9.560 8.997 0.563 RESID 40 (A): N 118.155 118.155 121.382 -3.227 RESID 40 (A): HA 4.505 4.505 4.680 -0.175 RESID 40 (A): C 174.639 174.639 174.970 -0.331 RESID 40 (A): CA 51.795 51.795 51.539 0.256 RESID 40 (A): CB 22.480 22.480 21.932 0.548 RESID 40 (A): H 7.498 7.498 7.504 -0.006 RESID 41 (V): N 121.634 121.634 120.343 1.291 RESID 41 (V): HA 4.409 4.409 4.791 -0.382 RESID 41 (V): C 175.829 175.829 175.442 0.387 RESID 41 (V): CA 61.304 61.304 60.815 0.489 RESID 41 (V): CB 32.195 32.195 35.298 -3.103 RESID 41 (V): H 8.634 8.634 8.330 0.304 RESID 42 (I): N 128.094 128.094 127.755 0.339 RESID 42 (I): HA 4.146 4.146 4.302 -0.156 RESID 42 (I): CA 58.646 58.646 59.364 -0.718 RESID 42 (I): CB 38.005 38.005 38.309 -0.304 RESID 42 (I): H 7.944 7.944 8.725 -0.781 RESID 43 (P): HA 4.451 4.451 4.347 0.104 RESID 43 (P): C 177.234 177.234 175.995 1.239 RESID 43 (P): CA 64.197 64.197 63.750 0.447 RESID 43 (P): CB 31.845 31.845 32.025 -0.180 RESID 44 (Q): N 116.825 116.825 119.791 -2.966 RESID 44 (Q): HA 3.849 3.849 3.982 -0.133 RESID 44 (Q): C 175.752 175.752 175.417 0.335 RESID 44 (Q): CA 58.132 58.132 56.316 1.816 RESID 44 (Q): CB 26.474 26.474 27.845 -1.371 RESID 44 (Q): H 9.345 9.345 8.708 0.637 RESID 45 (G): N 106.186 106.186 104.628 1.558 RESID 45 (G): C 174.374 174.374 173.901 0.473 RESID 45 (G): CA 44.724 44.724 44.155 0.569 RESID 45 (G): H 7.887 7.887 7.927 -0.040 RESID 46 (A): N 120.843 120.843 123.112 -2.269 RESID 46 (A): HA 4.059 4.059 3.968 0.091 RESID 46 (A): C 180.628 180.628 179.356 1.272 RESID 46 (A): CA 55.035 55.035 55.419 -0.384 RESID 46 (A): CB 18.622 18.622 18.729 -0.107 RESID 46 (A): H 8.907 8.907 8.154 0.753 RESID 47 (A): N 118.721 118.721 120.989 -2.268 RESID 47 (A): HA 4.071 4.071 3.921 0.150 RESID 47 (A): C 180.589 180.589 179.524 1.065 RESID 47 (A): CA 54.846 54.846 55.294 -0.448 RESID 47 (A): CB 18.769 18.769 17.925 0.843 RESID 47 (A): H 7.856 7.856 7.705 0.151 RESID 48 (E): N 124.373 124.373 119.216 5.157 RESID 48 (E): HA 3.809 3.809 4.046 -0.237 RESID 48 (E): C 178.120 178.120 178.750 -0.630 RESID 48 (E): CA 59.857 59.857 58.406 1.451 RESID 48 (E): CB 29.619 29.619 29.160 0.459 RESID 48 (E): H 9.195 9.195 8.428 0.767 RESID 49 (S): N 113.220 113.220 113.371 -0.151 RESID 49 (S): HA 4.099 4.099 4.211 -0.112 RESID 49 (S): C 175.707 175.707 176.428 -0.721 RESID 49 (S): CA 61.168 61.168 60.786 0.382 RESID 49 (S): CB 62.775 62.775 63.015 -0.240 RESID 49 (S): H 8.020 8.020 8.391 -0.371 RESID 50 (D): N 120.022 120.022 119.507 0.515 RESID 50 (D): HA 4.380 4.380 4.506 -0.126 RESID 50 (D): C 177.650 177.650 177.451 0.199 RESID 50 (D): CA 57.197 57.197 55.407 1.790 RESID 50 (D): CB 44.235 44.235 41.196 3.039 RESID 50 (D): H 7.579 7.579 7.910 -0.331 RESID 51 (G): N 102.979 102.979 107.949 -4.970 RESID 51 (G): C 175.026 175.026 175.002 0.024 RESID 51 (G): CA 46.346 46.346 46.095 0.251 RESID 51 (G): H 7.364 7.364 8.347 -0.983 RESID 52 (R): N 117.501 117.501 119.803 -2.302 RESID 52 (R): HA 4.308 4.308 4.125 0.183 RESID 52 (R): C 175.898 175.898 176.178 -0.280 RESID 52 (R): CA 57.904 57.904 57.468 0.436 RESID 52 (R): CB 32.999 32.999 30.925 2.074 RESID 52 (R): H 7.958 7.958 7.808 0.150 RESID 53 (I): N 120.028 120.028 117.987 2.041 RESID 53 (I): HA 4.232 4.232 4.109 0.123 RESID 53 (I): C 173.773 173.773 173.983 -0.210 RESID 53 (I): CA 61.429 61.429 60.547 0.882 RESID 53 (I): CB 39.699 39.699 39.856 -0.157 RESID 53 (I): H 8.223 8.223 7.210 1.013 RESID 54 (H): N 123.681 123.681 122.162 1.519 RESID 54 (H): HA 4.801 4.801 5.117 -0.316 RESID 54 (H): C 173.826 173.826 175.446 -1.620 RESID 54 (H): CA 54.885 54.885 54.663 0.222 RESID 54 (H): CB 33.499 33.499 34.149 -0.650 RESID 54 (H): H 9.073 9.073 8.305 0.768 RESID 55 (K): N 120.814 120.814 119.344 1.470 RESID 55 (K): HA 3.610 3.610 4.132 -0.522 RESID 55 (K): C 177.014 177.014 177.181 -0.167 RESID 55 (K): CA 58.433 58.433 57.248 1.185 RESID 55 (K): CB 32.360 32.360 31.942 0.418 RESID 55 (K): H 8.715 8.715 8.930 -0.215 RESID 56 (G): N 114.423 114.423 110.409 4.014 RESID 56 (G): C 174.469 174.469 174.301 0.168 RESID 56 (G): CA 44.838 44.838 45.529 -0.691 RESID 56 (G): H 9.128 9.128 8.876 0.252 RESID 57 (D): N 121.735 121.735 121.905 -0.170 RESID 57 (D): HA 4.883 4.883 4.920 -0.037 RESID 57 (D): C 174.808 174.808 174.585 0.223 RESID 57 (D): CA 55.827 55.827 54.259 1.568 RESID 57 (D): CB 41.055 41.055 42.572 -1.517 RESID 57 (D): H 8.033 8.033 7.660 0.373 RESID 58 (R): N 123.530 123.530 118.799 4.731 RESID 58 (R): HA 4.638 4.638 4.992 -0.354 RESID 58 (R): C 175.641 175.641 174.793 0.848 RESID 58 (R): CA 54.700 54.700 54.372 0.328 RESID 58 (R): CB 33.631 33.631 31.916 1.715 RESID 58 (R): H 9.097 9.097 8.596 0.501 RESID 59 (V): N 126.202 126.202 122.157 4.045 RESID 59 (V): HA 3.905 3.905 4.491 -0.586 RESID 59 (V): C 174.515 174.515 175.409 -0.894 RESID 59 (V): CA 62.152 62.152 61.459 0.693 RESID 59 (V): CB 31.074 31.074 33.167 -2.093 RESID 59 (V): H 8.898 8.898 8.698 0.200 RESID 60 (L): N 127.209 127.209 120.936 6.273 RESID 60 (L): HA 4.320 4.320 4.896 -0.576 RESID 60 (L): C 178.352 178.352 176.105 2.247 RESID 60 (L): CA 56.161 56.161 54.966 1.195 RESID 60 (L): CB 42.625 42.625 43.356 -0.731 RESID 60 (L): H 9.193 9.193 8.704 0.489 RESID 61 (A): N 118.965 118.965 120.257 -1.292 RESID 61 (A): HA 4.939 4.939 5.355 -0.416 RESID 61 (A): C 175.332 175.332 175.363 -0.031 RESID 61 (A): CA 52.292 52.292 50.309 1.983 RESID 61 (A): CB 22.086 22.086 22.762 -0.676 RESID 61 (A): H 7.759 7.759 7.403 0.356 RESID 62 (V): N 119.695 119.695 120.070 -0.375 RESID 62 (V): HA 4.484 4.484 4.722 -0.238 RESID 62 (V): C 175.538 175.538 176.195 -0.657 RESID 62 (V): CA 60.537 60.537 61.050 -0.513 RESID 62 (V): CB 33.961 33.961 34.267 -0.307 RESID 62 (V): H 8.218 8.218 8.220 -0.002 RESID 63 (N): N 128.940 128.940 126.440 2.500 RESID 63 (N): HA 4.571 4.571 4.369 0.202 RESID 63 (N): C 175.155 175.155 175.196 -0.041 RESID 63 (N): CA 54.459 54.459 54.432 0.027 RESID 63 (N): CB 36.919 36.919 37.227 -0.309 RESID 63 (N): H 10.387 10.387 9.509 0.878 RESID 64 (G): N 103.432 103.432 103.804 -0.372 RESID 64 (G): C 173.902 173.902 173.692 0.210 RESID 64 (G): CA 45.197 45.197 44.939 0.258 RESID 64 (G): H 9.094 9.094 8.701 0.393 RESID 65 (V): N 123.418 123.418 122.169 1.249 RESID 65 (V): HA 3.976 3.976 4.229 -0.253 RESID 65 (V): C 175.675 175.675 175.389 0.286 RESID 65 (V): CA 62.062 62.062 60.867 1.195 RESID 65 (V): CB 31.829 31.829 33.027 -1.198 RESID 65 (V): H 7.948 7.948 7.807 0.141 RESID 66 (S): N 121.122 121.122 124.415 -3.293 RESID 66 (S): HA 4.365 4.365 4.434 -0.069 RESID 66 (S): C 176.402 176.402 174.383 2.019 RESID 66 (S): CA 58.310 58.310 59.126 -0.816 RESID 66 (S): CB 63.651 63.651 63.146 0.505 RESID 66 (S): H 8.671 8.671 8.797 -0.126 RESID 67 (L): N 125.351 125.351 125.382 -0.031 RESID 67 (L): HA 4.440 4.440 4.422 0.018 RESID 67 (L): C 176.359 176.359 176.968 -0.609 RESID 67 (L): CA 53.867 53.867 54.718 -0.851 RESID 67 (L): CB 40.981 40.981 42.219 -1.238 RESID 67 (L): H 8.205 8.205 8.303 -0.098 RESID 68 (E): N 123.211 123.211 118.856 4.355 RESID 68 (E): HA 4.046 4.046 4.064 -0.018 RESID 68 (E): C 177.820 177.820 177.165 0.655 RESID 68 (E): CA 58.535 58.535 57.436 1.099 RESID 68 (E): CB 29.080 29.080 29.476 -0.396 RESID 68 (E): H 8.300 8.300 7.563 0.737 RESID 69 (G): N 115.507 115.507 111.490 4.017 RESID 69 (G): C 173.652 173.652 174.360 -0.708 RESID 69 (G): CA 45.347 45.347 44.836 0.511 RESID 69 (G): H 8.945 8.945 9.016 -0.071 RESID 70 (A): N 122.308 122.308 125.862 -3.554 RESID 70 (A): HA 4.490 4.490 4.290 0.200 RESID 70 (A): C 179.583 179.583 176.520 3.063 RESID 70 (A): CA 52.484 52.484 52.144 0.340 RESID 70 (A): CB 19.588 19.588 20.256 -0.668 RESID 70 (A): H 7.882 7.882 7.635 0.247 RESID 71 (T): N 111.173 111.173 111.513 -0.340 RESID 71 (T): HA 4.526 4.526 4.556 -0.030 RESID 71 (T): C 174.660 174.660 176.195 -1.535 RESID 71 (T): CA 60.732 60.732 60.625 0.107 RESID 71 (T): CB 71.196 71.196 70.828 0.368 RESID 71 (T): H 8.185 8.185 8.414 -0.229 RESID 72 (H): N 121.107 121.107 119.590 1.517 RESID 72 (H): HA 4.001 4.001 4.217 -0.216 RESID 72 (H): C 176.702 176.702 177.203 -0.501 RESID 72 (H): CA 61.452 61.452 60.155 1.297 RESID 72 (H): CB 30.309 30.309 29.030 1.279 RESID 72 (H): H 9.077 9.077 8.963 0.114 RESID 73 (K): N 116.672 116.672 119.054 -2.382 RESID 73 (K): HA 3.756 3.756 3.892 -0.136 RESID 73 (K): C 178.603 178.603 178.766 -0.163 RESID 73 (K): CA 60.022 60.022 59.254 0.768 RESID 73 (K): CB 32.460 32.460 31.389 1.071 RESID 73 (K): H 8.473 8.473 7.494 0.979 RESID 74 (Q): N 116.558 116.558 119.380 -2.822 RESID 74 (Q): HA 3.932 3.932 4.016 -0.084 RESID 74 (Q): C 179.891 179.891 178.741 1.150 RESID 74 (Q): CA 58.571 58.571 58.766 -0.195 RESID 74 (Q): CB 28.325 28.325 28.010 0.315 RESID 74 (Q): H 7.568 7.568 7.675 -0.107 RESID 75 (A): N 123.337 123.337 123.020 0.317 RESID 75 (A): HA 3.794 3.794 4.032 -0.238 RESID 75 (A): C 178.309 178.309 179.408 -1.099 RESID 75 (A): CA 55.668 55.668 55.176 0.492 RESID 75 (A): CB 19.368 19.368 18.289 1.079 RESID 75 (A): H 8.320 8.320 7.918 0.402 RESID 76 (V): N 118.172 118.172 118.742 -0.570 RESID 76 (V): HA 3.187 3.187 3.691 -0.504 RESID 76 (V): C 179.705 179.705 177.622 2.083 RESID 76 (V): CA 67.152 67.152 66.872 0.280 RESID 76 (V): CB 31.175 31.175 31.561 -0.386 RESID 76 (V): H 8.122 8.122 7.916 0.206 RESID 77 (C): N 116.979 116.979 117.943 -0.964 RESID 77 (C): HA 4.201 4.201 4.089 0.112 RESID 77 (C): C 177.004 177.004 177.660 -0.656 RESID 77 (C): CA 61.892 61.892 63.119 -1.227 RESID 77 (C): CB 36.543 36.543 25.401 11.142 RESID 77 (C): H 8.327 8.327 8.379 -0.052 RESID 78 (T): N 117.521 117.521 117.155 0.366 RESID 78 (T): HA 3.867 3.867 3.951 -0.084 RESID 78 (T): C 176.306 176.306 176.856 -0.550 RESID 78 (T): CA 67.197 67.197 66.488 0.709 RESID 78 (T): CB 68.145 68.145 68.692 -0.547 RESID 78 (T): H 8.259 8.259 8.083 0.176 RESID 79 (L): N 119.714 119.714 122.933 -3.219 RESID 79 (L): HA 3.836 3.836 4.002 -0.166 RESID 79 (L): CA 57.950 57.950 57.876 0.074 RESID 79 (L): CB 41.628 41.628 41.417 0.211 RESID 79 (L): H 7.748 7.748 7.594 0.154 RESID 80 (R): N 119.613 119.613 117.315 2.298 RESID 80 (R): HA 4.115 4.115 4.009 0.106 RESID 80 (R): C 177.905 177.905 177.443 0.462 RESID 80 (R): CA 58.462 58.462 58.574 -0.112 RESID 80 (R): CB 30.770 30.770 29.893 0.877 RESID 80 (R): H 7.944 7.944 8.210 -0.266 RESID 81 (N): N 119.257 119.257 115.882 3.375 RESID 81 (N): HA 4.961 4.961 4.755 0.206 RESID 81 (N): C 175.030 175.030 175.340 -0.310 RESID 81 (N): CA 52.806 52.806 53.160 -0.354 RESID 81 (N): CB 37.454 37.454 40.086 -2.632 RESID 81 (N): H 7.843 7.843 7.815 0.028 RESID 82 (T): N 109.817 109.817 113.580 -3.763 RESID 82 (T): HA 4.391 4.391 4.472 -0.081 RESID 82 (T): C 175.114 175.114 174.828 0.286 RESID 82 (T): CA 60.155 60.155 61.520 -1.365 RESID 82 (T): CB 72.327 72.327 70.836 1.491 RESID 82 (T): H 7.514 7.514 7.827 -0.313 RESID 83 (G): N 109.536 109.536 107.463 2.073 RESID 83 (G): C 173.492 173.492 174.521 -1.029 RESID 83 (G): CA 44.126 44.126 44.103 0.023 RESID 83 (G): H 8.406 8.406 8.464 -0.058 RESID 84 (Q): N 117.293 117.293 118.627 -1.334 RESID 84 (Q): HA 3.968 3.968 4.209 -0.241 RESID 84 (Q): C 175.351 175.351 175.470 -0.119 RESID 84 (Q): CA 58.512 58.512 58.068 0.444 RESID 84 (Q): CB 29.023 29.023 29.172 -0.149 RESID 84 (Q): H 8.218 8.218 8.485 -0.267 RESID 85 (V): N 116.238 116.238 117.779 -1.541 RESID 85 (V): HA 4.692 4.692 4.410 0.282 RESID 85 (V): C 175.864 175.864 175.157 0.707 RESID 85 (V): CA 61.342 61.342 61.445 -0.103 RESID 85 (V): CB 33.374 33.374 33.005 0.369 RESID 85 (V): H 7.715 7.715 7.740 -0.025 RESID 86 (V): N 128.273 128.273 125.945 2.328 RESID 86 (V): HA 4.524 4.524 4.404 0.120 RESID 86 (V): C 173.320 173.320 173.744 -0.424 RESID 86 (V): CA 60.786 60.786 60.961 -0.175 RESID 86 (V): CB 35.105 35.105 36.180 -1.075 RESID 86 (V): H 9.034 9.034 8.169 0.865 RESID 87 (H): N 126.224 126.224 125.165 1.059 RESID 87 (H): HA 5.037 5.037 4.768 0.269 RESID 87 (H): C 174.442 174.442 173.966 0.476 RESID 87 (H): CA 55.758 55.758 55.653 0.105 RESID 87 (H): CB 31.501 31.501 30.155 1.346 RESID 87 (H): H 8.761 8.761 8.801 -0.040 RESID 88 (L): N 126.604 126.604 127.654 -1.050 RESID 88 (L): HA 4.969 4.969 4.800 0.169 RESID 88 (L): C 173.306 173.306 174.381 -1.075 RESID 88 (L): CA 53.649 53.649 53.446 0.203 RESID 88 (L): CB 45.288 45.288 45.008 0.280 RESID 88 (L): H 9.045 9.045 9.042 0.003 RESID 89 (L): N 124.501 124.501 124.756 -0.255 RESID 89 (L): HA 4.721 4.721 4.726 -0.005 RESID 89 (L): C 175.180 175.180 174.241 0.939 RESID 89 (L): CA 53.738 53.738 53.383 0.355 RESID 89 (L): CB 45.366 45.366 44.761 0.605 RESID 89 (L): H 7.977 7.977 8.549 -0.572 RESID 90 (L): N 127.520 127.520 125.808 1.712 RESID 90 (L): HA 5.289 5.289 4.878 0.411 RESID 90 (L): C 173.616 173.616 174.397 -0.781 RESID 90 (L): CA 54.155 54.155 53.661 0.494 RESID 90 (L): CB 46.020 46.020 46.293 -0.273 RESID 90 (L): H 8.896 8.896 8.757 0.139 RESID 91 (E): N 118.964 118.964 120.345 -1.381 RESID 91 (E): HA 5.086 5.086 5.003 0.083 RESID 91 (E): C 176.652 176.652 175.400 1.252 RESID 91 (E): CA 53.818 53.818 54.144 -0.326 RESID 91 (E): CB 33.906 33.906 33.543 0.363 RESID 91 (E): H 8.825 8.825 8.082 0.743 RESID 92 (K): N 128.805 128.805 124.694 4.111 RESID 92 (K): HA 4.369 4.369 4.654 -0.285 RESID 92 (K): C 178.011 178.011 176.880 1.131 RESID 92 (K): CA 56.340 56.340 56.505 -0.165 RESID 92 (K): CB 32.069 32.069 33.254 -1.185 RESID 92 (K): H 9.333 9.333 8.946 0.387 RESID 93 (G): N 117.774 117.774 107.151 10.623 RESID 93 (G): C 173.157 173.157 174.168 -1.011 RESID 93 (G): CA 45.175 45.175 44.666 0.509 RESID 93 (G): H 9.735 9.735 8.638 1.097 RESID 94 (Q): N 116.912 116.912 118.630 -1.718 RESID 94 (Q): HA 4.264 4.264 4.765 -0.501 RESID 94 (Q): C 175.955 175.955 175.307 0.648 RESID 94 (Q): CA 55.501 55.501 53.821 1.680 RESID 94 (Q): CB 29.718 29.718 30.717 -0.999 RESID 94 (Q): H 8.243 8.243 7.896 0.347 RESID 95 (S): N 118.157 118.157 117.767 0.390 RESID 95 (S): HA 4.662 4.662 4.602 0.060 RESID 95 (S): CA 56.615 56.615 57.674 -1.059 RESID 95 (S): CB 63.203 63.203 62.710 0.493 RESID 95 (S): H 8.396 8.396 8.168 0.228 RESID 96 (P): HA 4.477 4.477 4.514 -0.037 RESID 96 (P): C 176.303 176.303 176.583 -0.280 RESID 96 (P): CA 63.514 63.514 63.004 0.510 RESID 96 (P): CB 31.929 31.929 32.088 -0.159 N HA C CA CB H RESID 3 (K): 3.623 0.159 ----- -0.839 -0.211 0.663 RESID 4 (P): ----- -0.376 -0.088 0.722 0.226 ----- RESID 5 (G): 1.925 ----- 0.583 0.251 ----- 0.316 RESID 6 (D): 1.035 -0.151 0.372 1.612 -1.147 0.761 RESID 7 (I): -2.905 0.736 1.210 -0.835 -0.581 -0.185 RESID 8 (F): 0.248 0.072 -1.847 0.221 -0.130 0.647 RESID 9 (E): -1.524 0.407 0.870 -1.112 1.353 -0.012 RESID 10 (V): -2.174 -0.168 -1.146 0.374 2.001 -0.275 RESID 11 (E): -0.244 -0.111 -0.499 -0.203 0.043 -0.729 RESID 12 (L): -1.030 -0.001 -1.012 0.185 1.926 0.713 RESID 13 (A): -3.193 0.038 0.060 -0.989 -1.483 -0.072 RESID 14 (K): -1.787 -0.774 0.127 2.505 2.639 0.242 RESID 15 (N): -0.177 0.190 ----- -2.589 1.786 -0.077 RESID 16 (D): ----- -0.174 -0.592 -0.793 -2.013 ----- RESID 17 (N): -2.436 -0.419 0.816 1.484 -1.462 0.646 RESID 18 (S): -3.171 0.494 ----- -1.634 0.521 -0.382 RESID 19 (L): 4.952 0.126 -0.750 -0.018 1.379 0.781 RESID 20 (G): -0.521 ----- 2.614 1.549 ----- 0.221 RESID 21 (I): -2.364 -0.160 1.123 0.435 0.149 0.026 RESID 22 (C): 1.869 0.168 2.905 -5.547 4.347 0.072 RESID 23 (V): 2.352 0.125 -0.323 -0.294 0.186 0.749 RESID 24 (T): 0.442 -0.015 -1.224 0.019 0.146 0.585 RESID 25 (G): 2.227 ----- 0.772 -0.087 ----- -0.333 RESID 26 (G): -0.020 ----- 2.476 -1.618 ----- -0.985 RESID 27 (V): -3.861 0.073 0.187 1.970 1.226 -0.214 RESID 28 (N): 2.173 0.331 0.346 -0.350 0.597 0.595 RESID 29 (T): -2.717 0.227 ----- 0.445 1.049 -0.028 RESID 30 (S): -2.260 0.406 -0.042 -1.733 0.374 -0.207 RESID 31 (V): 1.226 -0.083 -0.102 0.521 -0.596 -0.013 RESID 32 (R): -0.428 -0.068 ----- -0.613 -0.445 -0.062 RESID 33 (H): ----- 0.057 -0.617 0.029 -0.876 ----- RESID 34 (G): 2.363 ----- -0.429 0.918 ----- 1.043 RESID 35 (G): -3.012 ----- -3.768 0.603 ----- -0.246 RESID 36 (I): -4.057 0.266 -0.775 -1.758 0.260 0.720 RESID 37 (Y): -3.387 0.255 -0.361 -1.497 2.655 0.873 RESID 38 (V): -0.862 -0.308 -0.471 0.185 -0.014 0.233 RESID 39 (K): 2.904 -0.035 -1.046 0.242 0.056 0.563 RESID 40 (A): -3.227 -0.175 -0.331 0.256 0.548 -0.006 RESID 41 (V): 1.291 -0.382 0.387 0.489 -3.103 0.304 RESID 42 (I): 0.339 -0.156 ----- -0.718 -0.304 -0.781 RESID 43 (P): ----- 0.104 1.239 0.447 -0.180 ----- RESID 44 (Q): -2.966 -0.133 0.335 1.816 -1.371 0.637 RESID 45 (G): 1.558 ----- 0.473 0.569 ----- -0.040 RESID 46 (A): -2.269 0.091 1.272 -0.384 -0.107 0.753 RESID 47 (A): -2.268 0.150 1.065 -0.448 0.843 0.151 RESID 48 (E): 5.157 -0.237 -0.630 1.451 0.459 0.767 RESID 49 (S): -0.151 -0.112 -0.721 0.382 -0.240 -0.371 RESID 50 (D): 0.515 -0.126 0.199 1.790 3.039 -0.331 RESID 51 (G): -4.970 ----- 0.024 0.251 ----- -0.983 RESID 52 (R): -2.302 0.183 -0.280 0.436 2.074 0.150 RESID 53 (I): 2.041 0.123 -0.210 0.882 -0.157 1.013 RESID 54 (H): 1.519 -0.316 -1.620 0.222 -0.650 0.768 RESID 55 (K): 1.470 -0.522 -0.167 1.185 0.418 -0.215 RESID 56 (G): 4.014 ----- 0.168 -0.691 ----- 0.252 RESID 57 (D): -0.170 -0.037 0.223 1.568 -1.517 0.373 RESID 58 (R): 4.731 -0.354 0.848 0.328 1.715 0.501 RESID 59 (V): 4.045 -0.586 -0.894 0.693 -2.093 0.200 RESID 60 (L): 6.273 -0.576 2.247 1.195 -0.731 0.489 RESID 61 (A): -1.292 -0.416 -0.031 1.983 -0.676 0.356 RESID 62 (V): -0.375 -0.238 -0.657 -0.513 -0.307 -0.002 RESID 63 (N): 2.500 0.202 -0.041 0.027 -0.309 0.878 RESID 64 (G): -0.372 ----- 0.210 0.258 ----- 0.393 RESID 65 (V): 1.249 -0.253 0.286 1.195 -1.198 0.141 RESID 66 (S): -3.293 -0.069 2.019 -0.816 0.505 -0.126 RESID 67 (L): -0.031 0.018 -0.609 -0.851 -1.238 -0.098 RESID 68 (E): 4.355 -0.018 0.655 1.099 -0.396 0.737 RESID 69 (G): 4.017 ----- -0.708 0.511 ----- -0.071 RESID 70 (A): -3.554 0.200 3.063 0.340 -0.668 0.247 RESID 71 (T): -0.340 -0.030 -1.535 0.107 0.368 -0.229 RESID 72 (H): 1.517 -0.216 -0.501 1.297 1.279 0.114 RESID 73 (K): -2.382 -0.136 -0.163 0.768 1.071 0.979 RESID 74 (Q): -2.822 -0.084 1.150 -0.195 0.315 -0.107 RESID 75 (A): 0.317 -0.238 -1.099 0.492 1.079 0.402 RESID 76 (V): -0.570 -0.504 2.083 0.280 -0.386 0.206 RESID 77 (C): -0.964 0.112 -0.656 -1.227 11.142 -0.052 RESID 78 (T): 0.366 -0.084 -0.550 0.709 -0.547 0.176 RESID 79 (L): -3.219 -0.166 ----- 0.074 0.211 0.154 RESID 80 (R): 2.298 0.106 0.462 -0.112 0.877 -0.266 RESID 81 (N): 3.375 0.206 -0.310 -0.354 -2.632 0.028 RESID 82 (T): -3.763 -0.081 0.286 -1.365 1.491 -0.313 RESID 83 (G): 2.073 ----- -1.029 0.023 ----- -0.058 RESID 84 (Q): -1.334 -0.241 -0.119 0.444 -0.149 -0.267 RESID 85 (V): -1.541 0.282 0.707 -0.103 0.369 -0.025 RESID 86 (V): 2.328 0.120 -0.424 -0.175 -1.075 0.865 RESID 87 (H): 1.059 0.269 0.476 0.105 1.346 -0.040 RESID 88 (L): -1.050 0.169 -1.075 0.203 0.280 0.003 RESID 89 (L): -0.255 -0.005 0.939 0.355 0.605 -0.572 RESID 90 (L): 1.712 0.411 -0.781 0.494 -0.273 0.139 RESID 91 (E): -1.381 0.083 1.252 -0.326 0.363 0.743 RESID 92 (K): 4.111 -0.285 1.131 -0.165 -1.185 0.387 RESID 93 (G): 10.623 ----- -1.011 0.509 ----- 1.097 RESID 94 (Q): -1.718 -0.501 0.648 1.680 -0.999 0.347 RESID 95 (S): 0.390 0.060 ----- -1.059 0.493 0.228 RESID 96 (P): ----- -0.037 -0.280 0.510 -0.159 ----- DATA CS_STAT_INFO N RMS: 2.741 ppm Count: 89 Average Difference: -0.133 +/- 2.753 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 108 Average Difference: -0.041 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 87 Average Difference: -0.079 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 95 Average Difference: -0.105 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.744 ppm Count: 82 Average Difference: -0.267 +/- 1.734 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 89 Average Difference: -0.187 +/- 0.458 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.666 -0.194 RESID 2 (P): C 175.867 175.867 176.255 -0.388 RESID 2 (P): CA 62.840 62.840 62.295 0.545 RESID 2 (P): CB 32.313 32.313 31.942 0.371 RESID 3 (K): N 124.698 124.698 123.784 0.914 RESID 3 (K): HA 4.607 4.607 4.614 -0.007 RESID 3 (K): CA 53.607 53.607 53.636 -0.029 RESID 3 (K): CB 31.587 31.587 32.570 -0.983 RESID 3 (K): H 8.933 8.933 8.191 0.742 RESID 4 (P): HA 3.941 3.941 4.184 -0.243 RESID 4 (P): C 177.504 177.504 177.545 -0.041 RESID 4 (P): CA 64.512 64.512 64.182 0.330 RESID 4 (P): CB 31.670 31.670 30.876 0.794 RESID 5 (G): N 113.652 113.652 113.368 0.284 RESID 5 (G): C 174.146 174.146 173.665 0.481 RESID 5 (G): CA 45.072 45.072 44.817 0.255 RESID 5 (G): H 9.014 9.014 8.242 0.772 RESID 6 (D): N 121.766 121.766 120.818 0.948 RESID 6 (D): HA 4.671 4.671 4.901 -0.230 RESID 6 (D): C 175.762 175.762 175.163 0.599 RESID 6 (D): CA 54.899 54.899 52.986 1.913 RESID 6 (D): CB 41.406 41.406 42.880 -1.474 RESID 6 (D): H 8.489 8.489 8.090 0.399 RESID 7 (I): N 121.794 121.794 123.958 -2.164 RESID 7 (I): HA 5.333 5.333 4.830 0.503 RESID 7 (I): C 176.854 176.854 175.794 1.060 RESID 7 (I): CA 59.632 59.632 60.376 -0.744 RESID 7 (I): CB 38.215 38.215 39.355 -1.140 RESID 7 (I): H 8.368 8.368 8.495 -0.127 RESID 8 (F): N 125.873 125.873 125.247 0.626 RESID 8 (F): HA 5.064 5.064 5.037 0.027 RESID 8 (F): C 171.167 171.167 173.201 -2.034 RESID 8 (F): CA 55.550 55.550 55.353 0.196 RESID 8 (F): CB 41.333 41.333 41.457 -0.124 RESID 8 (F): H 9.498 9.498 8.709 0.789 RESID 9 (E): N 119.065 119.065 120.408 -1.343 RESID 9 (E): HA 5.215 5.215 5.045 0.170 RESID 9 (E): C 176.019 176.019 176.054 -0.035 RESID 9 (E): CA 53.989 53.989 55.187 -1.198 RESID 9 (E): CB 33.411 33.411 32.061 1.350 RESID 9 (E): H 8.502 8.502 8.513 -0.011 RESID 10 (V): N 120.078 120.078 124.197 -4.119 RESID 10 (V): HA 4.135 4.135 4.343 -0.208 RESID 10 (V): C 173.177 173.177 174.413 -1.236 RESID 10 (V): CA 61.113 61.113 61.016 0.097 RESID 10 (V): CB 36.781 36.781 34.686 2.095 RESID 10 (V): H 8.581 8.581 9.160 -0.579 RESID 11 (E): N 126.482 126.482 127.132 -0.650 RESID 11 (E): HA 4.999 4.999 4.983 0.016 RESID 11 (E): C 174.618 174.618 175.275 -0.657 RESID 11 (E): CA 54.814 54.814 55.127 -0.312 RESID 11 (E): CB 31.008 31.008 30.576 0.432 RESID 11 (E): H 7.810 7.810 8.569 -0.759 RESID 12 (L): N 126.093 126.093 127.106 -1.013 RESID 12 (L): HA 4.654 4.654 4.608 0.046 RESID 12 (L): C 174.013 174.013 174.751 -0.738 RESID 12 (L): CA 53.174 53.174 53.170 0.004 RESID 12 (L): CB 45.866 45.866 43.572 2.294 RESID 12 (L): H 8.888 8.888 8.062 0.826 RESID 13 (A): N 126.137 126.137 128.625 -2.488 RESID 13 (A): HA 5.101 5.101 4.849 0.252 RESID 13 (A): C 177.290 177.290 177.286 0.004 RESID 13 (A): CA 49.883 49.883 50.909 -1.026 RESID 13 (A): CB 19.409 19.409 20.567 -1.158 RESID 13 (A): H 8.494 8.494 8.497 -0.003 RESID 14 (K): N 120.270 120.270 123.661 -3.391 RESID 14 (K): HA 3.798 3.798 4.389 -0.591 RESID 14 (K): C 176.313 176.313 176.645 -0.332 RESID 14 (K): CA 57.798 57.798 55.162 2.636 RESID 14 (K): CB 33.913 33.913 31.428 2.485 RESID 14 (K): H 8.486 8.486 8.645 -0.159 RESID 15 (N): N 117.746 117.746 116.881 0.865 RESID 15 (N): HA 4.824 4.824 4.506 0.318 RESID 15 (N): CA 52.779 52.779 55.238 -2.459 RESID 15 (N): CB 40.122 40.122 38.734 1.387 RESID 15 (N): H 8.139 8.139 8.228 -0.089 RESID 16 (D): HA 4.301 4.301 4.676 -0.375 RESID 16 (D): C 175.367 175.367 176.453 -1.086 RESID 16 (D): CA 55.452 55.452 53.666 1.786 RESID 16 (D): CB 39.456 39.456 41.979 -2.523 RESID 17 (N): N 111.793 111.793 118.003 -6.210 RESID 17 (N): HA 4.380 4.380 4.648 -0.268 RESID 17 (N): C 174.599 174.599 175.240 -0.641 RESID 17 (N): CA 53.793 53.793 54.774 -0.981 RESID 17 (N): CB 38.716 38.716 39.193 -0.477 RESID 17 (N): H 8.698 8.698 8.573 0.125 RESID 18 (S): N 112.321 112.321 117.299 -4.978 RESID 18 (S): HA 4.827 4.827 4.505 0.322 RESID 18 (S): CA 56.795 56.795 58.606 -1.811 RESID 18 (S): CB 64.855 64.855 63.471 1.384 RESID 18 (S): H 7.989 7.989 8.400 -0.411 RESID 19 (L): N 127.097 127.097 127.274 -0.177 RESID 19 (L): HA 4.166 4.166 4.187 -0.021 RESID 19 (L): C 177.329 177.329 178.207 -0.878 RESID 19 (L): CA 56.513 56.513 56.180 0.333 RESID 19 (L): CB 43.319 43.319 41.783 1.536 RESID 19 (L): H 9.247 9.247 8.390 0.857 RESID 20 (G): N 104.340 104.340 106.502 -2.162 RESID 20 (G): C 175.984 175.984 173.924 2.060 RESID 20 (G): CA 46.799 46.799 45.608 1.191 RESID 20 (G): H 8.664 8.664 8.497 0.167 RESID 21 (I): N 115.279 115.279 117.764 -2.485 RESID 21 (I): HA 4.996 4.996 4.690 0.306 RESID 21 (I): C 175.972 175.972 176.035 -0.063 RESID 21 (I): CA 59.781 59.781 59.698 0.083 RESID 21 (I): CB 42.622 42.622 41.045 1.577 RESID 21 (I): H 7.614 7.614 7.741 -0.127 RESID 22 (C): N 122.210 122.210 120.706 1.504 RESID 22 (C): HA 5.271 5.271 4.853 0.418 RESID 22 (C): C 175.904 175.904 172.786 3.118 RESID 22 (C): CA 51.945 51.945 58.160 -6.215 RESID 22 (C): CB 35.192 35.192 31.485 3.707 RESID 22 (C): H 8.506 8.506 8.606 -0.100 RESID 23 (V): N 117.739 117.739 116.070 1.669 RESID 23 (V): HA 5.467 5.467 5.227 0.240 RESID 23 (V): C 173.821 173.821 174.070 -0.249 RESID 23 (V): CA 59.820 59.820 60.244 -0.424 RESID 23 (V): CB 35.755 35.755 35.490 0.265 RESID 23 (V): H 9.203 9.203 8.481 0.722 RESID 24 (T): N 114.753 114.753 114.296 0.457 RESID 24 (T): HA 4.649 4.649 4.660 -0.011 RESID 24 (T): C 171.786 171.786 172.995 -1.209 RESID 24 (T): CA 59.529 59.529 59.923 -0.394 RESID 24 (T): CB 70.563 70.563 70.601 -0.038 RESID 24 (T): H 9.237 9.237 8.622 0.615 RESID 25 (G): N 111.927 111.927 109.341 2.586 RESID 25 (G): C 174.099 174.099 173.232 0.867 RESID 25 (G): CA 44.612 44.612 44.512 0.100 RESID 25 (G): H 8.291 8.291 8.315 -0.024 RESID 26 (G): N 107.140 107.140 107.355 -0.215 RESID 26 (G): C 176.180 176.180 174.022 2.158 RESID 26 (G): CA 43.803 43.803 45.383 -1.580 RESID 26 (G): H 7.545 7.545 8.474 -0.929 RESID 27 (V): N 116.837 116.837 121.845 -5.008 RESID 27 (V): HA 4.126 4.126 4.037 0.089 RESID 27 (V): C 175.764 175.764 175.900 -0.136 RESID 27 (V): CA 63.795 63.795 61.944 1.851 RESID 27 (V): CB 31.983 31.983 30.623 1.360 RESID 27 (V): H 8.091 8.091 8.301 -0.210 RESID 28 (N): N 117.997 117.997 116.949 1.048 RESID 28 (N): HA 4.809 4.809 4.490 0.319 RESID 28 (N): C 174.860 174.860 174.405 0.455 RESID 28 (N): CA 53.455 53.455 53.666 -0.211 RESID 28 (N): CB 37.747 37.747 37.477 0.271 RESID 28 (N): H 8.795 8.795 8.033 0.762 RESID 29 (T): N 111.381 111.381 113.495 -2.114 RESID 29 (T): HA 4.689 4.689 4.501 0.188 RESID 29 (T): CA 61.526 61.526 61.145 0.381 RESID 29 (T): CB 70.889 70.889 69.896 0.993 RESID 29 (T): H 7.858 7.858 7.990 -0.132 RESID 30 (S): N 114.070 114.070 115.426 -1.356 RESID 30 (S): HA 4.535 4.535 4.202 0.333 RESID 30 (S): C 174.879 174.879 174.511 0.368 RESID 30 (S): CA 58.380 58.380 59.882 -1.502 RESID 30 (S): CB 63.532 63.532 63.211 0.321 RESID 30 (S): H 8.433 8.433 8.654 -0.221 RESID 31 (V): N 118.337 118.337 116.125 2.212 RESID 31 (V): HA 4.091 4.091 4.128 -0.037 RESID 31 (V): C 176.528 176.528 176.567 -0.039 RESID 31 (V): CA 62.145 62.145 61.591 0.554 RESID 31 (V): CB 32.500 32.500 32.711 -0.211 RESID 31 (V): H 7.588 7.588 7.417 0.171 RESID 32 (R): N 124.670 124.670 127.821 -3.151 RESID 32 (R): HA 4.011 4.011 4.011 0.000 RESID 32 (R): CA 57.972 57.972 58.780 -0.808 RESID 32 (R): CB 29.575 29.575 30.326 -0.751 RESID 32 (R): H 8.511 8.511 8.643 -0.132 RESID 33 (H): HA 4.573 4.573 4.517 0.056 RESID 33 (H): C 175.064 175.064 175.540 -0.476 RESID 33 (H): CA 56.831 56.831 56.073 0.758 RESID 33 (H): CB 29.118 29.118 29.453 -0.335 RESID 34 (G): N 109.531 109.531 107.565 1.966 RESID 34 (G): C 174.582 174.582 174.716 -0.134 RESID 34 (G): CA 46.581 46.581 45.550 1.031 RESID 34 (G): H 8.471 8.471 7.494 0.977 RESID 35 (G): N 105.151 105.151 107.369 -2.218 RESID 35 (G): C 170.505 170.505 174.204 -3.699 RESID 35 (G): CA 44.577 44.577 43.947 0.630 RESID 35 (G): H 7.833 7.833 7.848 -0.015 RESID 36 (I): N 119.676 119.676 123.397 -3.721 RESID 36 (I): HA 4.712 4.712 4.441 0.271 RESID 36 (I): C 174.641 174.641 175.301 -0.660 RESID 36 (I): CA 57.084 57.084 59.160 -2.076 RESID 36 (I): CB 35.732 35.732 35.648 0.084 RESID 36 (I): H 8.350 8.350 7.976 0.374 RESID 37 (Y): N 123.307 123.307 127.626 -4.319 RESID 37 (Y): HA 5.307 5.307 4.751 0.556 RESID 37 (Y): C 176.165 176.165 175.979 0.186 RESID 37 (Y): CA 55.847 55.847 57.405 -1.558 RESID 37 (Y): CB 42.329 42.329 40.181 2.148 RESID 37 (Y): H 8.892 8.892 8.787 0.105 RESID 38 (V): N 120.580 120.580 121.547 -0.967 RESID 38 (V): HA 3.736 3.736 4.107 -0.371 RESID 38 (V): C 175.983 175.983 176.163 -0.180 RESID 38 (V): CA 64.670 64.670 64.179 0.491 RESID 38 (V): CB 31.528 31.528 31.575 -0.047 RESID 38 (V): H 9.365 9.365 9.237 0.128 RESID 39 (K): N 133.297 133.297 128.936 4.361 RESID 39 (K): HA 4.385 4.385 4.446 -0.061 RESID 39 (K): C 174.520 174.520 175.600 -1.080 RESID 39 (K): CA 56.509 56.509 56.325 0.184 RESID 39 (K): CB 34.634 34.634 34.367 0.266 RESID 39 (K): H 9.560 9.560 8.384 1.176 RESID 40 (A): N 118.155 118.155 119.745 -1.590 RESID 40 (A): HA 4.505 4.505 4.593 -0.088 RESID 40 (A): C 174.639 174.639 174.667 -0.028 RESID 40 (A): CA 51.795 51.795 51.781 0.014 RESID 40 (A): CB 22.480 22.480 21.574 0.906 RESID 40 (A): H 7.498 7.498 7.396 0.102 RESID 41 (V): N 121.634 121.634 119.509 2.125 RESID 41 (V): HA 4.409 4.409 4.764 -0.355 RESID 41 (V): C 175.829 175.829 175.471 0.358 RESID 41 (V): CA 61.304 61.304 60.994 0.310 RESID 41 (V): CB 32.195 32.195 35.347 -3.152 RESID 41 (V): H 8.634 8.634 8.276 0.358 RESID 42 (I): N 128.094 128.094 126.780 1.314 RESID 42 (I): HA 4.146 4.146 4.406 -0.260 RESID 42 (I): CA 58.646 58.646 57.544 1.102 RESID 42 (I): CB 38.005 38.005 37.334 0.671 RESID 42 (I): H 7.944 7.944 8.311 -0.367 RESID 43 (P): HA 4.451 4.451 4.382 0.069 RESID 43 (P): C 177.234 177.234 176.235 0.999 RESID 43 (P): CA 64.197 64.197 64.009 0.188 RESID 43 (P): CB 31.845 31.845 31.194 0.651 RESID 44 (Q): N 116.825 116.825 115.264 1.561 RESID 44 (Q): HA 3.849 3.849 3.931 -0.082 RESID 44 (Q): C 175.752 175.752 175.554 0.198 RESID 44 (Q): CA 58.132 58.132 56.932 1.200 RESID 44 (Q): CB 26.474 26.474 26.069 0.405 RESID 44 (Q): H 9.345 9.345 9.529 -0.184 RESID 45 (G): N 106.186 106.186 105.133 1.053 RESID 45 (G): C 174.374 174.374 174.463 -0.089 RESID 45 (G): CA 44.724 44.724 44.372 0.352 RESID 45 (G): H 7.887 7.887 7.960 -0.073 RESID 46 (A): N 120.843 120.843 123.970 -3.127 RESID 46 (A): HA 4.059 4.059 3.974 0.085 RESID 46 (A): C 180.628 180.628 179.114 1.514 RESID 46 (A): CA 55.035 55.035 55.285 -0.249 RESID 46 (A): CB 18.622 18.622 18.749 -0.127 RESID 46 (A): H 8.907 8.907 8.139 0.768 RESID 47 (A): N 118.721 118.721 121.017 -2.296 RESID 47 (A): HA 4.071 4.071 3.866 0.205 RESID 47 (A): C 180.589 180.589 179.276 1.313 RESID 47 (A): CA 54.846 54.846 55.319 -0.472 RESID 47 (A): CB 18.769 18.769 17.735 1.034 RESID 47 (A): H 7.856 7.856 7.915 -0.059 RESID 48 (E): N 124.373 124.373 118.587 5.786 RESID 48 (E): HA 3.809 3.809 3.847 -0.038 RESID 48 (E): C 178.120 178.120 178.892 -0.772 RESID 48 (E): CA 59.857 59.857 58.837 1.020 RESID 48 (E): CB 29.619 29.619 29.509 0.111 RESID 48 (E): H 9.195 9.195 8.662 0.533 RESID 49 (S): N 113.220 113.220 114.431 -1.211 RESID 49 (S): HA 4.099 4.099 4.191 -0.092 RESID 49 (S): C 175.707 175.707 176.223 -0.516 RESID 49 (S): CA 61.168 61.168 61.522 -0.354 RESID 49 (S): CB 62.775 62.775 63.176 -0.401 RESID 49 (S): H 8.020 8.020 8.109 -0.089 RESID 50 (D): N 120.022 120.022 119.802 0.220 RESID 50 (D): HA 4.380 4.380 4.465 -0.085 RESID 50 (D): C 177.650 177.650 177.501 0.149 RESID 50 (D): CA 57.197 57.197 55.968 1.229 RESID 50 (D): CB 44.235 44.235 41.514 2.721 RESID 50 (D): H 7.579 7.579 7.739 -0.160 RESID 51 (G): N 102.979 102.979 105.687 -2.708 RESID 51 (G): C 175.026 175.026 175.291 -0.265 RESID 51 (G): CA 46.346 46.346 46.216 0.130 RESID 51 (G): H 7.364 7.364 8.241 -0.877 RESID 52 (R): N 117.501 117.501 120.307 -2.806 RESID 52 (R): HA 4.308 4.308 4.225 0.083 RESID 52 (R): C 175.898 175.898 176.688 -0.790 RESID 52 (R): CA 57.904 57.904 57.452 0.452 RESID 52 (R): CB 32.999 32.999 30.677 2.322 RESID 52 (R): H 7.958 7.958 7.720 0.238 RESID 53 (I): N 120.028 120.028 120.063 -0.035 RESID 53 (I): HA 4.232 4.232 4.255 -0.023 RESID 53 (I): C 173.773 173.773 174.450 -0.677 RESID 53 (I): CA 61.429 61.429 60.576 0.853 RESID 53 (I): CB 39.699 39.699 38.586 1.113 RESID 53 (I): H 8.223 8.223 7.461 0.762 RESID 54 (H): N 123.681 123.681 124.029 -0.348 RESID 54 (H): HA 4.801 4.801 4.935 -0.134 RESID 54 (H): C 173.826 173.826 174.313 -0.487 RESID 54 (H): CA 54.885 54.885 54.929 -0.044 RESID 54 (H): CB 33.499 33.499 33.839 -0.340 RESID 54 (H): H 9.073 9.073 9.387 -0.314 RESID 55 (K): N 120.814 120.814 119.341 1.473 RESID 55 (K): HA 3.610 3.610 4.056 -0.446 RESID 55 (K): C 177.014 177.014 177.538 -0.524 RESID 55 (K): CA 58.433 58.433 57.188 1.245 RESID 55 (K): CB 32.360 32.360 31.942 0.418 RESID 55 (K): H 8.715 8.715 8.569 0.146 RESID 56 (G): N 114.423 114.423 111.071 3.352 RESID 56 (G): C 174.469 174.469 173.998 0.471 RESID 56 (G): CA 44.838 44.838 44.961 -0.123 RESID 56 (G): H 9.128 9.128 8.656 0.472 RESID 57 (D): N 121.735 121.735 123.190 -1.455 RESID 57 (D): HA 4.883 4.883 4.856 0.027 RESID 57 (D): C 174.808 174.808 174.686 0.122 RESID 57 (D): CA 55.827 55.827 55.805 0.022 RESID 57 (D): CB 41.055 41.055 42.419 -1.364 RESID 57 (D): H 8.033 8.033 7.797 0.236 RESID 58 (R): N 123.530 123.530 119.192 4.338 RESID 58 (R): HA 4.638 4.638 4.995 -0.357 RESID 58 (R): C 175.641 175.641 174.381 1.260 RESID 58 (R): CA 54.700 54.700 54.611 0.089 RESID 58 (R): CB 33.631 33.631 32.781 0.850 RESID 58 (R): H 9.097 9.097 8.572 0.525 RESID 59 (V): N 126.202 126.202 120.775 5.427 RESID 59 (V): HA 3.905 3.905 4.491 -0.586 RESID 59 (V): C 174.515 174.515 175.305 -0.790 RESID 59 (V): CA 62.152 62.152 61.143 1.009 RESID 59 (V): CB 31.074 31.074 33.494 -2.420 RESID 59 (V): H 8.898 8.898 8.753 0.145 RESID 60 (L): N 127.209 127.209 120.038 7.171 RESID 60 (L): HA 4.320 4.320 4.896 -0.576 RESID 60 (L): C 178.352 178.352 176.161 2.191 RESID 60 (L): CA 56.161 56.161 54.943 1.218 RESID 60 (L): CB 42.625 42.625 43.439 -0.814 RESID 60 (L): H 9.193 9.193 8.748 0.445 RESID 61 (A): N 118.965 118.965 120.096 -1.131 RESID 61 (A): HA 4.939 4.939 5.400 -0.461 RESID 61 (A): C 175.332 175.332 175.389 -0.057 RESID 61 (A): CA 52.292 52.292 50.239 2.053 RESID 61 (A): CB 22.086 22.086 22.836 -0.750 RESID 61 (A): H 7.759 7.759 7.524 0.235 RESID 62 (V): N 119.695 119.695 119.495 0.200 RESID 62 (V): HA 4.484 4.484 4.411 0.073 RESID 62 (V): C 175.538 175.538 175.941 -0.403 RESID 62 (V): CA 60.537 60.537 61.443 -0.906 RESID 62 (V): CB 33.961 33.961 34.089 -0.128 RESID 62 (V): H 8.218 8.218 8.274 -0.056 RESID 63 (N): N 128.940 128.940 128.089 0.851 RESID 63 (N): HA 4.571 4.571 4.407 0.164 RESID 63 (N): C 175.155 175.155 175.494 -0.339 RESID 63 (N): CA 54.459 54.459 54.346 0.113 RESID 63 (N): CB 36.919 36.919 38.164 -1.245 RESID 63 (N): H 10.387 10.387 9.492 0.895 RESID 64 (G): N 103.432 103.432 101.939 1.493 RESID 64 (G): C 173.902 173.902 174.023 -0.121 RESID 64 (G): CA 45.197 45.197 45.004 0.193 RESID 64 (G): H 9.094 9.094 8.603 0.491 RESID 65 (V): N 123.418 123.418 122.103 1.315 RESID 65 (V): HA 3.976 3.976 4.185 -0.209 RESID 65 (V): C 175.675 175.675 175.386 0.289 RESID 65 (V): CA 62.062 62.062 61.132 0.930 RESID 65 (V): CB 31.829 31.829 32.803 -0.974 RESID 65 (V): H 7.948 7.948 7.772 0.176 RESID 66 (S): N 121.122 121.122 124.635 -3.513 RESID 66 (S): HA 4.365 4.365 4.374 -0.009 RESID 66 (S): C 176.402 176.402 174.223 2.179 RESID 66 (S): CA 58.310 58.310 59.171 -0.861 RESID 66 (S): CB 63.651 63.651 63.238 0.413 RESID 66 (S): H 8.671 8.671 8.784 -0.113 RESID 67 (L): N 125.351 125.351 125.654 -0.303 RESID 67 (L): HA 4.440 4.440 4.468 -0.028 RESID 67 (L): C 176.359 176.359 176.871 -0.512 RESID 67 (L): CA 53.867 53.867 54.211 -0.343 RESID 67 (L): CB 40.981 40.981 41.473 -0.492 RESID 67 (L): H 8.205 8.205 8.636 -0.431 RESID 68 (E): N 123.211 123.211 119.302 3.909 RESID 68 (E): HA 4.046 4.046 4.148 -0.102 RESID 68 (E): C 177.820 177.820 177.614 0.206 RESID 68 (E): CA 58.535 58.535 57.264 1.271 RESID 68 (E): CB 29.080 29.080 29.446 -0.366 RESID 68 (E): H 8.300 8.300 7.529 0.771 RESID 69 (G): N 115.507 115.507 112.681 2.826 RESID 69 (G): C 173.652 173.652 174.238 -0.586 RESID 69 (G): CA 45.347 45.347 45.235 0.112 RESID 69 (G): H 8.945 8.945 9.040 -0.095 RESID 70 (A): N 122.308 122.308 124.722 -2.414 RESID 70 (A): HA 4.490 4.490 4.382 0.108 RESID 70 (A): C 179.583 179.583 176.366 3.217 RESID 70 (A): CA 52.484 52.484 52.104 0.380 RESID 70 (A): CB 19.588 19.588 19.714 -0.126 RESID 70 (A): H 7.882 7.882 7.482 0.400 RESID 71 (T): N 111.173 111.173 111.014 0.159 RESID 71 (T): HA 4.526 4.526 4.340 0.186 RESID 71 (T): C 174.660 174.660 175.982 -1.322 RESID 71 (T): CA 60.732 60.732 60.789 -0.057 RESID 71 (T): CB 71.196 71.196 70.684 0.511 RESID 71 (T): H 8.185 8.185 7.896 0.289 RESID 72 (H): N 121.107 121.107 119.687 1.420 RESID 72 (H): HA 4.001 4.001 4.165 -0.164 RESID 72 (H): C 176.702 176.702 177.261 -0.559 RESID 72 (H): CA 61.452 61.452 59.807 1.645 RESID 72 (H): CB 30.309 30.309 28.949 1.360 RESID 72 (H): H 9.077 9.077 8.870 0.207 RESID 73 (K): N 116.672 116.672 117.902 -1.230 RESID 73 (K): HA 3.756 3.756 3.949 -0.193 RESID 73 (K): C 178.603 178.603 178.900 -0.297 RESID 73 (K): CA 60.022 60.022 59.376 0.646 RESID 73 (K): CB 32.460 32.460 31.554 0.906 RESID 73 (K): H 8.473 8.473 7.698 0.775 RESID 74 (Q): N 116.558 116.558 119.787 -3.229 RESID 74 (Q): HA 3.932 3.932 4.082 -0.150 RESID 74 (Q): C 179.891 179.891 178.591 1.300 RESID 74 (Q): CA 58.571 58.571 58.834 -0.263 RESID 74 (Q): CB 28.325 28.325 28.079 0.246 RESID 74 (Q): H 7.568 7.568 7.621 -0.053 RESID 75 (A): N 123.337 123.337 121.574 1.763 RESID 75 (A): HA 3.794 3.794 4.050 -0.256 RESID 75 (A): C 178.309 178.309 179.121 -0.812 RESID 75 (A): CA 55.668 55.668 55.264 0.404 RESID 75 (A): CB 19.368 19.368 18.233 1.135 RESID 75 (A): H 8.320 8.320 7.985 0.335 RESID 76 (V): N 118.172 118.172 118.935 -0.763 RESID 76 (V): HA 3.187 3.187 3.729 -0.542 RESID 76 (V): C 179.705 179.705 177.447 2.258 RESID 76 (V): CA 67.152 67.152 66.138 1.014 RESID 76 (V): CB 31.175 31.175 31.710 -0.535 RESID 76 (V): H 8.122 8.122 7.406 0.716 RESID 77 (C): N 116.979 116.979 118.023 -1.044 RESID 77 (C): HA 4.201 4.201 4.075 0.126 RESID 77 (C): C 177.004 177.004 177.587 -0.583 RESID 77 (C): CA 61.892 61.892 63.096 -1.204 RESID 77 (C): CB 36.543 36.543 25.345 11.198 RESID 77 (C): H 8.327 8.327 8.618 -0.291 RESID 78 (T): N 117.521 117.521 117.001 0.520 RESID 78 (T): HA 3.867 3.867 3.932 -0.065 RESID 78 (T): C 176.306 176.306 176.220 0.086 RESID 78 (T): CA 67.197 67.197 66.620 0.577 RESID 78 (T): CB 68.145 68.145 68.659 -0.514 RESID 78 (T): H 8.259 8.259 8.158 0.101 RESID 79 (L): N 119.714 119.714 121.107 -1.393 RESID 79 (L): HA 3.836 3.836 3.943 -0.107 RESID 79 (L): CA 57.950 57.950 57.883 0.068 RESID 79 (L): CB 41.628 41.628 41.274 0.354 RESID 79 (L): H 7.748 7.748 7.488 0.260 RESID 80 (R): N 119.613 119.613 117.732 1.881 RESID 80 (R): HA 4.115 4.115 3.976 0.139 RESID 80 (R): C 177.905 177.905 178.314 -0.409 RESID 80 (R): CA 58.462 58.462 59.351 -0.889 RESID 80 (R): CB 30.770 30.770 29.898 0.872 RESID 80 (R): H 7.944 7.944 7.769 0.175 RESID 81 (N): N 119.257 119.257 114.624 4.633 RESID 81 (N): HA 4.961 4.961 4.784 0.177 RESID 81 (N): C 175.030 175.030 175.579 -0.549 RESID 81 (N): CA 52.806 52.806 53.627 -0.821 RESID 81 (N): CB 37.454 37.454 39.242 -1.788 RESID 81 (N): H 7.843 7.843 7.838 0.005 RESID 82 (T): N 109.817 109.817 113.342 -3.525 RESID 82 (T): HA 4.391 4.391 4.506 -0.115 RESID 82 (T): C 175.114 175.114 174.942 0.172 RESID 82 (T): CA 60.155 60.155 61.587 -1.432 RESID 82 (T): CB 72.327 72.327 70.674 1.653 RESID 82 (T): H 7.514 7.514 7.583 -0.069 RESID 83 (G): N 109.536 109.536 106.477 3.059 RESID 83 (G): C 173.492 173.492 175.060 -1.568 RESID 83 (G): CA 44.126 44.126 44.096 0.030 RESID 83 (G): H 8.406 8.406 8.429 -0.023 RESID 84 (Q): N 117.293 117.293 117.559 -0.266 RESID 84 (Q): HA 3.968 3.968 4.176 -0.208 RESID 84 (Q): C 175.351 175.351 175.415 -0.064 RESID 84 (Q): CA 58.512 58.512 57.745 0.768 RESID 84 (Q): CB 29.023 29.023 29.157 -0.134 RESID 84 (Q): H 8.218 8.218 8.586 -0.368 RESID 85 (V): N 116.238 116.238 119.172 -2.934 RESID 85 (V): HA 4.692 4.692 4.580 0.112 RESID 85 (V): C 175.864 175.864 174.899 0.965 RESID 85 (V): CA 61.342 61.342 61.522 -0.180 RESID 85 (V): CB 33.374 33.374 33.642 -0.268 RESID 85 (V): H 7.715 7.715 7.652 0.063 RESID 86 (V): N 128.273 128.273 126.151 2.122 RESID 86 (V): HA 4.524 4.524 4.458 0.066 RESID 86 (V): C 173.320 173.320 174.345 -1.025 RESID 86 (V): CA 60.786 60.786 60.324 0.462 RESID 86 (V): CB 35.105 35.105 36.136 -1.031 RESID 86 (V): H 9.034 9.034 8.152 0.882 RESID 87 (H): N 126.224 126.224 122.668 3.556 RESID 87 (H): HA 5.037 5.037 5.009 0.028 RESID 87 (H): C 174.442 174.442 174.429 0.013 RESID 87 (H): CA 55.758 55.758 55.202 0.556 RESID 87 (H): CB 31.501 31.501 30.641 0.860 RESID 87 (H): H 8.761 8.761 8.689 0.072 RESID 88 (L): N 126.604 126.604 124.652 1.952 RESID 88 (L): HA 4.969 4.969 4.761 0.208 RESID 88 (L): C 173.306 173.306 174.663 -1.357 RESID 88 (L): CA 53.649 53.649 53.603 0.046 RESID 88 (L): CB 45.288 45.288 44.807 0.481 RESID 88 (L): H 9.045 9.045 9.216 -0.171 RESID 89 (L): N 124.501 124.501 124.751 -0.250 RESID 89 (L): HA 4.721 4.721 4.964 -0.243 RESID 89 (L): C 175.180 175.180 174.398 0.782 RESID 89 (L): CA 53.738 53.738 53.433 0.305 RESID 89 (L): CB 45.366 45.366 44.665 0.701 RESID 89 (L): H 7.977 7.977 8.703 -0.726 RESID 90 (L): N 127.520 127.520 126.170 1.350 RESID 90 (L): HA 5.289 5.289 4.737 0.552 RESID 90 (L): C 173.616 173.616 174.292 -0.676 RESID 90 (L): CA 54.155 54.155 53.754 0.401 RESID 90 (L): CB 46.020 46.020 46.319 -0.299 RESID 90 (L): H 8.896 8.896 8.739 0.157 RESID 91 (E): N 118.964 118.964 120.574 -1.610 RESID 91 (E): HA 5.086 5.086 4.997 0.089 RESID 91 (E): C 176.652 176.652 175.700 0.952 RESID 91 (E): CA 53.818 53.818 54.296 -0.478 RESID 91 (E): CB 33.906 33.906 33.281 0.625 RESID 91 (E): H 8.825 8.825 8.085 0.740 RESID 92 (K): N 128.805 128.805 127.612 1.193 RESID 92 (K): HA 4.369 4.369 4.584 -0.215 RESID 92 (K): C 178.011 178.011 175.773 2.238 RESID 92 (K): CA 56.340 56.340 57.079 -0.739 RESID 92 (K): CB 32.069 32.069 33.525 -1.456 RESID 92 (K): H 9.333 9.333 8.930 0.403 RESID 93 (G): N 117.774 117.774 110.843 6.931 RESID 93 (G): C 173.157 173.157 173.340 -0.183 RESID 93 (G): CA 45.175 45.175 44.882 0.293 RESID 93 (G): H 9.735 9.735 8.504 1.231 RESID 94 (Q): N 116.912 116.912 119.647 -2.735 RESID 94 (Q): HA 4.264 4.264 4.796 -0.532 RESID 94 (Q): C 175.955 175.955 176.051 -0.096 RESID 94 (Q): CA 55.501 55.501 55.502 -0.000 RESID 94 (Q): CB 29.718 29.718 30.325 -0.607 RESID 94 (Q): H 8.243 8.243 8.208 0.035 RESID 95 (S): N 118.157 118.157 120.504 -2.347 RESID 95 (S): HA 4.662 4.662 4.892 -0.230 RESID 95 (S): CA 56.615 56.615 55.794 0.821 RESID 95 (S): CB 63.203 63.203 63.840 -0.637 RESID 95 (S): H 8.396 8.396 8.694 -0.298 RESID 96 (P): HA 4.477 4.477 4.550 -0.073 RESID 96 (P): C 176.303 176.303 176.463 -0.160 RESID 96 (P): CA 63.514 63.514 62.766 0.748 RESID 96 (P): CB 31.929 31.929 30.908 1.021 N HA C CA CB H RESID 3 (K): 0.914 -0.007 ----- -0.029 -0.983 0.742 RESID 4 (P): ----- -0.243 -0.041 0.330 0.794 ----- RESID 5 (G): 0.284 ----- 0.481 0.255 ----- 0.772 RESID 6 (D): 0.948 -0.230 0.599 1.913 -1.474 0.399 RESID 7 (I): -2.164 0.503 1.060 -0.744 -1.140 -0.127 RESID 8 (F): 0.626 0.027 -2.034 0.196 -0.124 0.789 RESID 9 (E): -1.343 0.170 -0.035 -1.198 1.350 -0.011 RESID 10 (V): -4.119 -0.208 -1.236 0.097 2.095 -0.579 RESID 11 (E): -0.650 0.016 -0.657 -0.312 0.432 -0.759 RESID 12 (L): -1.013 0.046 -0.738 0.004 2.294 0.826 RESID 13 (A): -2.488 0.252 0.004 -1.026 -1.158 -0.003 RESID 14 (K): -3.391 -0.591 -0.332 2.636 2.485 -0.159 RESID 15 (N): 0.865 0.318 ----- -2.459 1.387 -0.089 RESID 16 (D): ----- -0.375 -1.086 1.786 -2.523 ----- RESID 17 (N): -6.210 -0.268 -0.641 -0.981 -0.477 0.125 RESID 18 (S): -4.978 0.322 ----- -1.811 1.384 -0.411 RESID 19 (L): -0.177 -0.021 -0.878 0.333 1.536 0.857 RESID 20 (G): -2.162 ----- 2.060 1.191 ----- 0.167 RESID 21 (I): -2.485 0.306 -0.063 0.083 1.577 -0.127 RESID 22 (C): 1.504 0.418 3.118 -6.215 3.707 -0.100 RESID 23 (V): 1.669 0.240 -0.249 -0.424 0.265 0.722 RESID 24 (T): 0.457 -0.011 -1.209 -0.394 -0.038 0.615 RESID 25 (G): 2.586 ----- 0.867 0.100 ----- -0.024 RESID 26 (G): -0.215 ----- 2.158 -1.580 ----- -0.929 RESID 27 (V): -5.008 0.089 -0.136 1.851 1.360 -0.210 RESID 28 (N): 1.048 0.319 0.455 -0.211 0.271 0.762 RESID 29 (T): -2.114 0.188 ----- 0.381 0.993 -0.132 RESID 30 (S): -1.356 0.333 0.368 -1.502 0.321 -0.221 RESID 31 (V): 2.212 -0.037 -0.039 0.554 -0.211 0.171 RESID 32 (R): -3.151 0.000 ----- -0.808 -0.751 -0.132 RESID 33 (H): ----- 0.056 -0.476 0.758 -0.335 ----- RESID 34 (G): 1.966 ----- -0.134 1.031 ----- 0.977 RESID 35 (G): -2.218 ----- -3.699 0.630 ----- -0.015 RESID 36 (I): -3.721 0.271 -0.660 -2.076 0.084 0.374 RESID 37 (Y): -4.319 0.556 0.186 -1.558 2.148 0.105 RESID 38 (V): -0.967 -0.371 -0.180 0.491 -0.047 0.128 RESID 39 (K): 4.361 -0.061 -1.080 0.184 0.266 1.176 RESID 40 (A): -1.590 -0.088 -0.028 0.014 0.906 0.102 RESID 41 (V): 2.125 -0.355 0.358 0.310 -3.152 0.358 RESID 42 (I): 1.314 -0.260 ----- 1.102 0.671 -0.367 RESID 43 (P): ----- 0.069 0.999 0.188 0.651 ----- RESID 44 (Q): 1.561 -0.082 0.198 1.200 0.405 -0.184 RESID 45 (G): 1.053 ----- -0.089 0.352 ----- -0.073 RESID 46 (A): -3.127 0.085 1.514 -0.249 -0.127 0.768 RESID 47 (A): -2.296 0.205 1.313 -0.472 1.034 -0.059 RESID 48 (E): 5.786 -0.038 -0.772 1.020 0.111 0.533 RESID 49 (S): -1.211 -0.092 -0.516 -0.354 -0.401 -0.089 RESID 50 (D): 0.220 -0.085 0.149 1.229 2.721 -0.160 RESID 51 (G): -2.708 ----- -0.265 0.130 ----- -0.877 RESID 52 (R): -2.806 0.083 -0.790 0.452 2.322 0.238 RESID 53 (I): -0.035 -0.023 -0.677 0.853 1.113 0.762 RESID 54 (H): -0.348 -0.134 -0.487 -0.044 -0.340 -0.314 RESID 55 (K): 1.473 -0.446 -0.524 1.245 0.418 0.146 RESID 56 (G): 3.352 ----- 0.471 -0.123 ----- 0.472 RESID 57 (D): -1.455 0.027 0.122 0.022 -1.364 0.236 RESID 58 (R): 4.338 -0.357 1.260 0.089 0.850 0.525 RESID 59 (V): 5.427 -0.586 -0.790 1.009 -2.420 0.145 RESID 60 (L): 7.171 -0.576 2.191 1.218 -0.814 0.445 RESID 61 (A): -1.131 -0.461 -0.057 2.053 -0.750 0.235 RESID 62 (V): 0.200 0.073 -0.403 -0.906 -0.128 -0.056 RESID 63 (N): 0.851 0.164 -0.339 0.113 -1.245 0.895 RESID 64 (G): 1.493 ----- -0.121 0.193 ----- 0.491 RESID 65 (V): 1.315 -0.209 0.289 0.930 -0.974 0.176 RESID 66 (S): -3.513 -0.009 2.179 -0.861 0.413 -0.113 RESID 67 (L): -0.303 -0.028 -0.512 -0.343 -0.492 -0.431 RESID 68 (E): 3.909 -0.102 0.206 1.271 -0.366 0.771 RESID 69 (G): 2.826 ----- -0.586 0.112 ----- -0.095 RESID 70 (A): -2.414 0.108 3.217 0.380 -0.126 0.400 RESID 71 (T): 0.159 0.186 -1.322 -0.057 0.511 0.289 RESID 72 (H): 1.420 -0.164 -0.559 1.645 1.360 0.207 RESID 73 (K): -1.230 -0.193 -0.297 0.646 0.906 0.775 RESID 74 (Q): -3.229 -0.150 1.300 -0.263 0.246 -0.053 RESID 75 (A): 1.763 -0.256 -0.812 0.404 1.135 0.335 RESID 76 (V): -0.763 -0.542 2.258 1.014 -0.535 0.716 RESID 77 (C): -1.044 0.126 -0.583 -1.204 11.198 -0.291 RESID 78 (T): 0.520 -0.065 0.086 0.577 -0.514 0.101 RESID 79 (L): -1.393 -0.107 ----- 0.068 0.354 0.260 RESID 80 (R): 1.881 0.139 -0.409 -0.889 0.872 0.175 RESID 81 (N): 4.633 0.177 -0.549 -0.821 -1.788 0.005 RESID 82 (T): -3.525 -0.115 0.172 -1.432 1.653 -0.069 RESID 83 (G): 3.059 ----- -1.568 0.030 ----- -0.023 RESID 84 (Q): -0.266 -0.208 -0.064 0.768 -0.134 -0.368 RESID 85 (V): -2.934 0.112 0.965 -0.180 -0.268 0.063 RESID 86 (V): 2.122 0.066 -1.025 0.462 -1.031 0.882 RESID 87 (H): 3.556 0.028 0.013 0.556 0.860 0.072 RESID 88 (L): 1.952 0.208 -1.357 0.046 0.481 -0.171 RESID 89 (L): -0.250 -0.243 0.782 0.305 0.701 -0.726 RESID 90 (L): 1.350 0.552 -0.676 0.401 -0.299 0.157 RESID 91 (E): -1.610 0.089 0.952 -0.478 0.625 0.740 RESID 92 (K): 1.193 -0.215 2.238 -0.739 -1.456 0.403 RESID 93 (G): 6.931 ----- -0.183 0.293 ----- 1.231 RESID 94 (Q): -2.735 -0.532 -0.096 -0.000 -0.607 0.035 RESID 95 (S): -2.347 -0.230 ----- 0.821 -0.637 -0.298 RESID 96 (P): ----- -0.073 -0.160 0.748 1.021 ----- DATA CS_STAT_INFO N RMS: 2.692 ppm Count: 89 Average Difference: 0.046 +/- 2.707 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 108 Average Difference: -0.050 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 87 Average Difference: -0.023 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 95 Average Difference: -0.072 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.732 ppm Count: 82 Average Difference: -0.359 +/- 1.705 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 89 Average Difference: -0.169 +/- 0.452 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.196 0.276 RESID 2 (P): C 175.867 175.867 176.050 -0.183 RESID 2 (P): CA 62.840 62.840 62.444 0.396 RESID 2 (P): CB 32.313 32.313 31.015 1.298 RESID 3 (K): N 124.698 124.698 125.000 -0.302 RESID 3 (K): HA 4.607 4.607 4.463 0.144 RESID 3 (K): CA 53.607 53.607 53.853 -0.246 RESID 3 (K): CB 31.587 31.587 32.146 -0.559 RESID 3 (K): H 8.933 8.933 7.934 0.999 RESID 4 (P): HA 3.941 3.941 4.234 -0.293 RESID 4 (P): C 177.504 177.504 177.533 -0.029 RESID 4 (P): CA 64.512 64.512 64.065 0.447 RESID 4 (P): CB 31.670 31.670 31.209 0.461 RESID 5 (G): N 113.652 113.652 112.721 0.931 RESID 5 (G): C 174.146 174.146 173.577 0.569 RESID 5 (G): CA 45.072 45.072 44.831 0.241 RESID 5 (G): H 9.014 9.014 8.547 0.467 RESID 6 (D): N 121.766 121.766 120.976 0.790 RESID 6 (D): HA 4.671 4.671 4.865 -0.194 RESID 6 (D): C 175.762 175.762 175.261 0.501 RESID 6 (D): CA 54.899 54.899 52.824 2.075 RESID 6 (D): CB 41.406 41.406 42.807 -1.401 RESID 6 (D): H 8.489 8.489 8.079 0.409 RESID 7 (I): N 121.794 121.794 123.650 -1.856 RESID 7 (I): HA 5.333 5.333 4.765 0.568 RESID 7 (I): C 176.854 176.854 175.984 0.870 RESID 7 (I): CA 59.632 59.632 60.462 -0.829 RESID 7 (I): CB 38.215 38.215 38.766 -0.551 RESID 7 (I): H 8.368 8.368 8.541 -0.173 RESID 8 (F): N 125.873 125.873 125.543 0.330 RESID 8 (F): HA 5.064 5.064 4.973 0.091 RESID 8 (F): C 171.167 171.167 173.157 -1.990 RESID 8 (F): CA 55.550 55.550 55.185 0.365 RESID 8 (F): CB 41.333 41.333 41.575 -0.242 RESID 8 (F): H 9.498 9.498 8.908 0.590 RESID 9 (E): N 119.065 119.065 122.414 -3.349 RESID 9 (E): HA 5.215 5.215 4.973 0.242 RESID 9 (E): C 176.019 176.019 175.671 0.348 RESID 9 (E): CA 53.989 53.989 54.630 -0.641 RESID 9 (E): CB 33.411 33.411 32.559 0.852 RESID 9 (E): H 8.502 8.502 8.518 -0.016 RESID 10 (V): N 120.078 120.078 126.397 -6.319 RESID 10 (V): HA 4.135 4.135 4.384 -0.249 RESID 10 (V): C 173.177 173.177 174.331 -1.154 RESID 10 (V): CA 61.113 61.113 60.803 0.310 RESID 10 (V): CB 36.781 36.781 34.849 1.932 RESID 10 (V): H 8.581 8.581 9.170 -0.589 RESID 11 (E): N 126.482 126.482 127.248 -0.766 RESID 11 (E): HA 4.999 4.999 5.301 -0.302 RESID 11 (E): C 174.618 174.618 175.067 -0.449 RESID 11 (E): CA 54.814 54.814 53.945 0.869 RESID 11 (E): CB 31.008 31.008 30.178 0.830 RESID 11 (E): H 7.810 7.810 8.646 -0.836 RESID 12 (L): N 126.093 126.093 126.828 -0.735 RESID 12 (L): HA 4.654 4.654 4.619 0.035 RESID 12 (L): C 174.013 174.013 175.166 -1.153 RESID 12 (L): CA 53.174 53.174 53.314 -0.140 RESID 12 (L): CB 45.866 45.866 43.631 2.235 RESID 12 (L): H 8.888 8.888 8.392 0.496 RESID 13 (A): N 126.137 126.137 128.373 -2.236 RESID 13 (A): HA 5.101 5.101 4.900 0.201 RESID 13 (A): C 177.290 177.290 177.163 0.127 RESID 13 (A): CA 49.883 49.883 50.855 -0.972 RESID 13 (A): CB 19.409 19.409 20.561 -1.152 RESID 13 (A): H 8.494 8.494 8.504 -0.010 RESID 14 (K): N 120.270 120.270 123.241 -2.971 RESID 14 (K): HA 3.798 3.798 4.462 -0.664 RESID 14 (K): C 176.313 176.313 176.642 -0.329 RESID 14 (K): CA 57.798 57.798 55.041 2.757 RESID 14 (K): CB 33.913 33.913 31.591 2.322 RESID 14 (K): H 8.486 8.486 8.344 0.142 RESID 15 (N): N 117.746 117.746 116.799 0.947 RESID 15 (N): HA 4.824 4.824 4.492 0.332 RESID 15 (N): CA 52.779 52.779 55.112 -2.333 RESID 15 (N): CB 40.122 40.122 38.568 1.554 RESID 15 (N): H 8.139 8.139 8.370 -0.231 RESID 16 (D): HA 4.301 4.301 4.628 -0.327 RESID 16 (D): C 175.367 175.367 176.016 -0.649 RESID 16 (D): CA 55.452 55.452 54.547 0.905 RESID 16 (D): CB 39.456 39.456 41.240 -1.784 RESID 17 (N): N 111.793 111.793 117.391 -5.598 RESID 17 (N): HA 4.380 4.380 4.702 -0.322 RESID 17 (N): C 174.599 174.599 174.485 0.114 RESID 17 (N): CA 53.793 53.793 53.210 0.583 RESID 17 (N): CB 38.716 38.716 40.696 -1.980 RESID 17 (N): H 8.698 8.698 8.506 0.192 RESID 18 (S): N 112.321 112.321 116.348 -4.027 RESID 18 (S): HA 4.827 4.827 4.593 0.234 RESID 18 (S): CA 56.795 56.795 57.435 -0.641 RESID 18 (S): CB 64.855 64.855 64.577 0.278 RESID 18 (S): H 7.989 7.989 7.984 0.005 RESID 19 (L): N 127.097 127.097 123.732 3.365 RESID 19 (L): HA 4.166 4.166 4.181 -0.015 RESID 19 (L): C 177.329 177.329 177.778 -0.449 RESID 19 (L): CA 56.513 56.513 56.373 0.140 RESID 19 (L): CB 43.319 43.319 41.967 1.352 RESID 19 (L): H 9.247 9.247 8.747 0.500 RESID 20 (G): N 104.340 104.340 102.990 1.350 RESID 20 (G): C 175.984 175.984 173.997 1.987 RESID 20 (G): CA 46.799 46.799 44.848 1.951 RESID 20 (G): H 8.664 8.664 8.425 0.239 RESID 21 (I): N 115.279 115.279 115.275 0.004 RESID 21 (I): HA 4.996 4.996 5.424 -0.428 RESID 21 (I): C 175.972 175.972 175.094 0.878 RESID 21 (I): CA 59.781 59.781 58.089 1.692 RESID 21 (I): CB 42.622 42.622 40.338 2.284 RESID 21 (I): H 7.614 7.614 7.637 -0.023 RESID 22 (C): N 122.210 122.210 118.946 3.264 RESID 22 (C): HA 5.271 5.271 4.864 0.407 RESID 22 (C): C 175.904 175.904 172.916 2.988 RESID 22 (C): CA 51.945 51.945 58.148 -6.203 RESID 22 (C): CB 35.192 35.192 31.397 3.795 RESID 22 (C): H 8.506 8.506 8.259 0.247 RESID 23 (V): N 117.739 117.739 115.612 2.127 RESID 23 (V): HA 5.467 5.467 5.348 0.119 RESID 23 (V): C 173.821 173.821 174.080 -0.259 RESID 23 (V): CA 59.820 59.820 60.130 -0.310 RESID 23 (V): CB 35.755 35.755 35.502 0.253 RESID 23 (V): H 9.203 9.203 8.473 0.730 RESID 24 (T): N 114.753 114.753 113.901 0.852 RESID 24 (T): HA 4.649 4.649 4.653 -0.004 RESID 24 (T): C 171.786 171.786 173.367 -1.581 RESID 24 (T): CA 59.529 59.529 59.559 -0.030 RESID 24 (T): CB 70.563 70.563 70.468 0.095 RESID 24 (T): H 9.237 9.237 8.546 0.691 RESID 25 (G): N 111.927 111.927 109.813 2.114 RESID 25 (G): C 174.099 174.099 173.246 0.853 RESID 25 (G): CA 44.612 44.612 44.481 0.131 RESID 25 (G): H 8.291 8.291 8.347 -0.056 RESID 26 (G): N 107.140 107.140 108.126 -0.986 RESID 26 (G): C 176.180 176.180 175.006 1.174 RESID 26 (G): CA 43.803 43.803 45.393 -1.590 RESID 26 (G): H 7.545 7.545 7.814 -0.269 RESID 27 (V): N 116.837 116.837 120.892 -4.055 RESID 27 (V): HA 4.126 4.126 3.903 0.223 RESID 27 (V): C 175.764 175.764 175.760 0.004 RESID 27 (V): CA 63.795 63.795 62.803 0.992 RESID 27 (V): CB 31.983 31.983 30.255 1.728 RESID 27 (V): H 8.091 8.091 8.382 -0.291 RESID 28 (N): N 117.997 117.997 114.999 2.998 RESID 28 (N): HA 4.809 4.809 4.455 0.354 RESID 28 (N): C 174.860 174.860 174.438 0.422 RESID 28 (N): CA 53.455 53.455 54.100 -0.645 RESID 28 (N): CB 37.747 37.747 36.812 0.935 RESID 28 (N): H 8.795 8.795 8.480 0.315 RESID 29 (T): N 111.381 111.381 113.687 -2.306 RESID 29 (T): HA 4.689 4.689 4.597 0.092 RESID 29 (T): CA 61.526 61.526 60.695 0.831 RESID 29 (T): CB 70.889 70.889 69.944 0.945 RESID 29 (T): H 7.858 7.858 8.154 -0.296 RESID 30 (S): N 114.070 114.070 115.625 -1.555 RESID 30 (S): HA 4.535 4.535 4.219 0.316 RESID 30 (S): C 174.879 174.879 174.265 0.614 RESID 30 (S): CA 58.380 58.380 59.957 -1.577 RESID 30 (S): CB 63.532 63.532 63.064 0.468 RESID 30 (S): H 8.433 8.433 8.673 -0.240 RESID 31 (V): N 118.337 118.337 115.680 2.657 RESID 31 (V): HA 4.091 4.091 4.196 -0.105 RESID 31 (V): C 176.528 176.528 176.317 0.211 RESID 31 (V): CA 62.145 62.145 61.019 1.126 RESID 31 (V): CB 32.500 32.500 32.672 -0.172 RESID 31 (V): H 7.588 7.588 7.347 0.241 RESID 32 (R): N 124.670 124.670 127.112 -2.442 RESID 32 (R): HA 4.011 4.011 4.107 -0.096 RESID 32 (R): CA 57.972 57.972 58.362 -0.390 RESID 32 (R): CB 29.575 29.575 30.277 -0.702 RESID 32 (R): H 8.511 8.511 8.778 -0.267 RESID 33 (H): HA 4.573 4.573 4.502 0.071 RESID 33 (H): C 175.064 175.064 176.039 -0.975 RESID 33 (H): CA 56.831 56.831 56.849 -0.018 RESID 33 (H): CB 29.118 29.118 30.145 -1.027 RESID 34 (G): N 109.531 109.531 107.742 1.789 RESID 34 (G): C 174.582 174.582 175.069 -0.487 RESID 34 (G): CA 46.581 46.581 45.781 0.800 RESID 34 (G): H 8.471 8.471 7.705 0.766 RESID 35 (G): N 105.151 105.151 107.628 -2.477 RESID 35 (G): C 170.505 170.505 173.724 -3.219 RESID 35 (G): CA 44.577 44.577 43.704 0.873 RESID 35 (G): H 7.833 7.833 7.932 -0.099 RESID 36 (I): N 119.676 119.676 122.179 -2.503 RESID 36 (I): HA 4.712 4.712 4.729 -0.017 RESID 36 (I): C 174.641 174.641 175.445 -0.804 RESID 36 (I): CA 57.084 57.084 58.594 -1.510 RESID 36 (I): CB 35.732 35.732 35.701 0.031 RESID 36 (I): H 8.350 8.350 7.668 0.682 RESID 37 (Y): N 123.307 123.307 127.616 -4.309 RESID 37 (Y): HA 5.307 5.307 4.485 0.822 RESID 37 (Y): C 176.165 176.165 176.086 0.079 RESID 37 (Y): CA 55.847 55.847 57.839 -1.992 RESID 37 (Y): CB 42.329 42.329 39.557 2.772 RESID 37 (Y): H 8.892 8.892 8.637 0.255 RESID 38 (V): N 120.580 120.580 121.346 -0.766 RESID 38 (V): HA 3.736 3.736 3.862 -0.126 RESID 38 (V): C 175.983 175.983 175.976 0.007 RESID 38 (V): CA 64.670 64.670 64.544 0.126 RESID 38 (V): CB 31.528 31.528 31.301 0.227 RESID 38 (V): H 9.365 9.365 8.516 0.849 RESID 39 (K): N 133.297 133.297 128.163 5.134 RESID 39 (K): HA 4.385 4.385 4.448 -0.063 RESID 39 (K): C 174.520 174.520 175.329 -0.809 RESID 39 (K): CA 56.509 56.509 56.713 -0.204 RESID 39 (K): CB 34.634 34.634 35.083 -0.449 RESID 39 (K): H 9.560 9.560 8.675 0.885 RESID 40 (A): N 118.155 118.155 120.857 -2.702 RESID 40 (A): HA 4.505 4.505 4.635 -0.130 RESID 40 (A): C 174.639 174.639 174.931 -0.292 RESID 40 (A): CA 51.795 51.795 51.486 0.309 RESID 40 (A): CB 22.480 22.480 21.672 0.808 RESID 40 (A): H 7.498 7.498 7.436 0.062 RESID 41 (V): N 121.634 121.634 120.815 0.819 RESID 41 (V): HA 4.409 4.409 4.860 -0.451 RESID 41 (V): C 175.829 175.829 175.684 0.145 RESID 41 (V): CA 61.304 61.304 60.558 0.746 RESID 41 (V): CB 32.195 32.195 34.083 -1.888 RESID 41 (V): H 8.634 8.634 8.054 0.580 RESID 42 (I): N 128.094 128.094 129.019 -0.925 RESID 42 (I): HA 4.146 4.146 4.311 -0.165 RESID 42 (I): CA 58.646 58.646 59.278 -0.632 RESID 42 (I): CB 38.005 38.005 38.605 -0.600 RESID 42 (I): H 7.944 7.944 8.943 -0.999 RESID 43 (P): HA 4.451 4.451 4.456 -0.005 RESID 43 (P): C 177.234 177.234 176.800 0.434 RESID 43 (P): CA 64.197 64.197 63.410 0.787 RESID 43 (P): CB 31.845 31.845 31.220 0.625 RESID 44 (Q): N 116.825 116.825 117.031 -0.206 RESID 44 (Q): HA 3.849 3.849 3.881 -0.032 RESID 44 (Q): C 175.752 175.752 175.771 -0.019 RESID 44 (Q): CA 58.132 58.132 56.932 1.200 RESID 44 (Q): CB 26.474 26.474 26.599 -0.125 RESID 44 (Q): H 9.345 9.345 9.521 -0.176 RESID 45 (G): N 106.186 106.186 105.326 0.860 RESID 45 (G): C 174.374 174.374 173.947 0.427 RESID 45 (G): CA 44.724 44.724 44.294 0.430 RESID 45 (G): H 7.887 7.887 8.002 -0.115 RESID 46 (A): N 120.843 120.843 123.631 -2.788 RESID 46 (A): HA 4.059 4.059 4.032 0.027 RESID 46 (A): C 180.628 180.628 179.457 1.171 RESID 46 (A): CA 55.035 55.035 55.028 0.007 RESID 46 (A): CB 18.622 18.622 18.912 -0.290 RESID 46 (A): H 8.907 8.907 8.167 0.740 RESID 47 (A): N 118.721 118.721 121.405 -2.684 RESID 47 (A): HA 4.071 4.071 3.955 0.116 RESID 47 (A): C 180.589 180.589 179.478 1.111 RESID 47 (A): CA 54.846 54.846 55.468 -0.621 RESID 47 (A): CB 18.769 18.769 17.880 0.889 RESID 47 (A): H 7.856 7.856 7.880 -0.024 RESID 48 (E): N 124.373 124.373 118.797 5.576 RESID 48 (E): HA 3.809 3.809 4.100 -0.291 RESID 48 (E): C 178.120 178.120 179.091 -0.971 RESID 48 (E): CA 59.857 59.857 58.755 1.102 RESID 48 (E): CB 29.619 29.619 29.637 -0.018 RESID 48 (E): H 9.195 9.195 8.735 0.460 RESID 49 (S): N 113.220 113.220 114.476 -1.256 RESID 49 (S): HA 4.099 4.099 4.211 -0.112 RESID 49 (S): C 175.707 175.707 176.137 -0.430 RESID 49 (S): CA 61.168 61.168 61.157 0.011 RESID 49 (S): CB 62.775 62.775 63.296 -0.521 RESID 49 (S): H 8.020 8.020 8.335 -0.315 RESID 50 (D): N 120.022 120.022 120.137 -0.115 RESID 50 (D): HA 4.380 4.380 4.458 -0.078 RESID 50 (D): C 177.650 177.650 177.795 -0.145 RESID 50 (D): CA 57.197 57.197 55.633 1.564 RESID 50 (D): CB 44.235 44.235 41.794 2.441 RESID 50 (D): H 7.579 7.579 7.828 -0.249 RESID 51 (G): N 102.979 102.979 108.562 -5.583 RESID 51 (G): C 175.026 175.026 175.009 0.017 RESID 51 (G): CA 46.346 46.346 45.474 0.872 RESID 51 (G): H 7.364 7.364 8.487 -1.123 RESID 52 (R): N 117.501 117.501 120.907 -3.406 RESID 52 (R): HA 4.308 4.308 4.221 0.087 RESID 52 (R): C 175.898 175.898 175.893 0.005 RESID 52 (R): CA 57.904 57.904 58.312 -0.408 RESID 52 (R): CB 32.999 32.999 31.122 1.877 RESID 52 (R): H 7.958 7.958 8.153 -0.195 RESID 53 (I): N 120.028 120.028 116.728 3.300 RESID 53 (I): HA 4.232 4.232 4.756 -0.524 RESID 53 (I): C 173.773 173.773 175.057 -1.284 RESID 53 (I): CA 61.429 61.429 60.902 0.527 RESID 53 (I): CB 39.699 39.699 38.893 0.806 RESID 53 (I): H 8.223 8.223 7.893 0.330 RESID 54 (H): N 123.681 123.681 123.203 0.478 RESID 54 (H): HA 4.801 4.801 5.025 -0.224 RESID 54 (H): C 173.826 173.826 173.518 0.308 RESID 54 (H): CA 54.885 54.885 53.432 1.453 RESID 54 (H): CB 33.499 33.499 32.093 1.406 RESID 54 (H): H 9.073 9.073 9.847 -0.774 RESID 55 (K): N 120.814 120.814 121.368 -0.554 RESID 55 (K): HA 3.610 3.610 3.946 -0.336 RESID 55 (K): C 177.014 177.014 176.864 0.150 RESID 55 (K): CA 58.433 58.433 57.002 1.431 RESID 55 (K): CB 32.360 32.360 31.790 0.570 RESID 55 (K): H 8.715 8.715 8.579 0.136 RESID 56 (G): N 114.423 114.423 114.263 0.160 RESID 56 (G): C 174.469 174.469 173.938 0.531 RESID 56 (G): CA 44.838 44.838 44.768 0.070 RESID 56 (G): H 9.128 9.128 8.575 0.553 RESID 57 (D): N 121.735 121.735 122.679 -0.944 RESID 57 (D): HA 4.883 4.883 4.934 -0.051 RESID 57 (D): C 174.808 174.808 174.564 0.244 RESID 57 (D): CA 55.827 55.827 55.115 0.712 RESID 57 (D): CB 41.055 41.055 42.388 -1.333 RESID 57 (D): H 8.033 8.033 7.625 0.408 RESID 58 (R): N 123.530 123.530 120.764 2.766 RESID 58 (R): HA 4.638 4.638 4.375 0.263 RESID 58 (R): C 175.641 175.641 174.347 1.294 RESID 58 (R): CA 54.700 54.700 54.749 -0.049 RESID 58 (R): CB 33.631 33.631 32.858 0.773 RESID 58 (R): H 9.097 9.097 8.113 0.984 RESID 59 (V): N 126.202 126.202 123.989 2.213 RESID 59 (V): HA 3.905 3.905 4.350 -0.445 RESID 59 (V): C 174.515 174.515 175.236 -0.721 RESID 59 (V): CA 62.152 62.152 62.002 0.150 RESID 59 (V): CB 31.074 31.074 32.674 -1.600 RESID 59 (V): H 8.898 8.898 8.908 -0.010 RESID 60 (L): N 127.209 127.209 121.414 5.795 RESID 60 (L): HA 4.320 4.320 4.903 -0.583 RESID 60 (L): C 178.352 178.352 176.065 2.287 RESID 60 (L): CA 56.161 56.161 55.000 1.161 RESID 60 (L): CB 42.625 42.625 43.493 -0.868 RESID 60 (L): H 9.193 9.193 8.852 0.341 RESID 61 (A): N 118.965 118.965 120.120 -1.155 RESID 61 (A): HA 4.939 4.939 5.414 -0.475 RESID 61 (A): C 175.332 175.332 175.383 -0.051 RESID 61 (A): CA 52.292 52.292 50.162 2.130 RESID 61 (A): CB 22.086 22.086 22.860 -0.774 RESID 61 (A): H 7.759 7.759 7.534 0.225 RESID 62 (V): N 119.695 119.695 118.983 0.712 RESID 62 (V): HA 4.484 4.484 4.716 -0.232 RESID 62 (V): C 175.538 175.538 176.048 -0.510 RESID 62 (V): CA 60.537 60.537 61.258 -0.721 RESID 62 (V): CB 33.961 33.961 34.274 -0.313 RESID 62 (V): H 8.218 8.218 8.042 0.176 RESID 63 (N): N 128.940 128.940 127.704 1.236 RESID 63 (N): HA 4.571 4.571 4.469 0.102 RESID 63 (N): C 175.155 175.155 175.504 -0.349 RESID 63 (N): CA 54.459 54.459 54.563 -0.104 RESID 63 (N): CB 36.919 36.919 37.488 -0.569 RESID 63 (N): H 10.387 10.387 9.534 0.853 RESID 64 (G): N 103.432 103.432 101.736 1.696 RESID 64 (G): C 173.902 173.902 174.074 -0.172 RESID 64 (G): CA 45.197 45.197 45.125 0.072 RESID 64 (G): H 9.094 9.094 8.548 0.546 RESID 65 (V): N 123.418 123.418 121.920 1.498 RESID 65 (V): HA 3.976 3.976 4.170 -0.194 RESID 65 (V): C 175.675 175.675 175.614 0.061 RESID 65 (V): CA 62.062 62.062 61.205 0.858 RESID 65 (V): CB 31.829 31.829 32.838 -1.009 RESID 65 (V): H 7.948 7.948 7.804 0.143 RESID 66 (S): N 121.122 121.122 124.298 -3.176 RESID 66 (S): HA 4.365 4.365 4.287 0.078 RESID 66 (S): C 176.402 176.402 173.991 2.411 RESID 66 (S): CA 58.310 58.310 59.484 -1.174 RESID 66 (S): CB 63.651 63.651 63.026 0.625 RESID 66 (S): H 8.671 8.671 8.806 -0.135 RESID 67 (L): N 125.351 125.351 126.269 -0.918 RESID 67 (L): HA 4.440 4.440 4.482 -0.042 RESID 67 (L): C 176.359 176.359 176.974 -0.615 RESID 67 (L): CA 53.867 53.867 54.552 -0.685 RESID 67 (L): CB 40.981 40.981 42.335 -1.354 RESID 67 (L): H 8.205 8.205 8.438 -0.233 RESID 68 (E): N 123.211 123.211 118.938 4.273 RESID 68 (E): HA 4.046 4.046 3.984 0.062 RESID 68 (E): C 177.820 177.820 177.407 0.413 RESID 68 (E): CA 58.535 58.535 58.154 0.381 RESID 68 (E): CB 29.080 29.080 29.614 -0.534 RESID 68 (E): H 8.300 8.300 7.490 0.810 RESID 69 (G): N 115.507 115.507 111.616 3.891 RESID 69 (G): C 173.652 173.652 174.303 -0.651 RESID 69 (G): CA 45.347 45.347 45.158 0.189 RESID 69 (G): H 8.945 8.945 8.781 0.164 RESID 70 (A): N 122.308 122.308 124.610 -2.302 RESID 70 (A): HA 4.490 4.490 4.407 0.083 RESID 70 (A): C 179.583 179.583 176.330 3.253 RESID 70 (A): CA 52.484 52.484 52.049 0.435 RESID 70 (A): CB 19.588 19.588 19.514 0.074 RESID 70 (A): H 7.882 7.882 7.657 0.225 RESID 71 (T): N 111.173 111.173 110.899 0.274 RESID 71 (T): HA 4.526 4.526 4.312 0.214 RESID 71 (T): C 174.660 174.660 176.075 -1.415 RESID 71 (T): CA 60.732 60.732 61.303 -0.571 RESID 71 (T): CB 71.196 71.196 70.308 0.887 RESID 71 (T): H 8.185 8.185 7.947 0.238 RESID 72 (H): N 121.107 121.107 119.383 1.724 RESID 72 (H): HA 4.001 4.001 4.231 -0.230 RESID 72 (H): C 176.702 176.702 177.616 -0.914 RESID 72 (H): CA 61.452 61.452 59.623 1.829 RESID 72 (H): CB 30.309 30.309 28.918 1.391 RESID 72 (H): H 9.077 9.077 8.879 0.198 RESID 73 (K): N 116.672 116.672 118.965 -2.293 RESID 73 (K): HA 3.756 3.756 3.840 -0.084 RESID 73 (K): C 178.603 178.603 178.898 -0.295 RESID 73 (K): CA 60.022 60.022 60.182 -0.160 RESID 73 (K): CB 32.460 32.460 31.772 0.688 RESID 73 (K): H 8.473 8.473 7.695 0.778 RESID 74 (Q): N 116.558 116.558 118.763 -2.205 RESID 74 (Q): HA 3.932 3.932 4.083 -0.151 RESID 74 (Q): C 179.891 179.891 178.217 1.674 RESID 74 (Q): CA 58.571 58.571 58.333 0.238 RESID 74 (Q): CB 28.325 28.325 28.088 0.237 RESID 74 (Q): H 7.568 7.568 7.592 -0.024 RESID 75 (A): N 123.337 123.337 121.427 1.910 RESID 75 (A): HA 3.794 3.794 4.071 -0.277 RESID 75 (A): C 178.309 178.309 179.156 -0.847 RESID 75 (A): CA 55.668 55.668 55.230 0.438 RESID 75 (A): CB 19.368 19.368 18.219 1.149 RESID 75 (A): H 8.320 8.320 8.327 -0.007 RESID 76 (V): N 118.172 118.172 118.914 -0.742 RESID 76 (V): HA 3.187 3.187 3.734 -0.547 RESID 76 (V): C 179.705 179.705 177.520 2.185 RESID 76 (V): CA 67.152 67.152 66.040 1.112 RESID 76 (V): CB 31.175 31.175 31.695 -0.520 RESID 76 (V): H 8.122 8.122 7.312 0.810 RESID 77 (C): N 116.979 116.979 117.875 -0.896 RESID 77 (C): HA 4.201 4.201 4.055 0.146 RESID 77 (C): C 177.004 177.004 177.628 -0.624 RESID 77 (C): CA 61.892 61.892 62.975 -1.083 RESID 77 (C): CB 36.543 36.543 25.411 11.132 RESID 77 (C): H 8.327 8.327 8.599 -0.272 RESID 78 (T): N 117.521 117.521 117.024 0.497 RESID 78 (T): HA 3.867 3.867 4.023 -0.156 RESID 78 (T): C 176.306 176.306 176.846 -0.540 RESID 78 (T): CA 67.197 67.197 66.692 0.505 RESID 78 (T): CB 68.145 68.145 68.731 -0.586 RESID 78 (T): H 8.259 8.259 8.041 0.218 RESID 79 (L): N 119.714 119.714 122.733 -3.019 RESID 79 (L): HA 3.836 3.836 3.964 -0.128 RESID 79 (L): CA 57.950 57.950 58.119 -0.169 RESID 79 (L): CB 41.628 41.628 41.296 0.332 RESID 79 (L): H 7.748 7.748 7.489 0.259 RESID 80 (R): N 119.613 119.613 115.199 4.414 RESID 80 (R): HA 4.115 4.115 4.007 0.108 RESID 80 (R): C 177.905 177.905 177.289 0.616 RESID 80 (R): CA 58.462 58.462 58.760 -0.298 RESID 80 (R): CB 30.770 30.770 30.032 0.738 RESID 80 (R): H 7.944 7.944 7.811 0.133 RESID 81 (N): N 119.257 119.257 116.142 3.115 RESID 81 (N): HA 4.961 4.961 4.820 0.141 RESID 81 (N): C 175.030 175.030 175.213 -0.183 RESID 81 (N): CA 52.806 52.806 52.993 -0.187 RESID 81 (N): CB 37.454 37.454 40.105 -2.651 RESID 81 (N): H 7.843 7.843 7.836 0.007 RESID 82 (T): N 109.817 109.817 112.641 -2.824 RESID 82 (T): HA 4.391 4.391 4.494 -0.103 RESID 82 (T): C 175.114 175.114 174.910 0.204 RESID 82 (T): CA 60.155 60.155 60.986 -0.831 RESID 82 (T): CB 72.327 72.327 70.838 1.490 RESID 82 (T): H 7.514 7.514 7.802 -0.288 RESID 83 (G): N 109.536 109.536 106.972 2.564 RESID 83 (G): C 173.492 173.492 174.483 -0.991 RESID 83 (G): CA 44.126 44.126 44.313 -0.187 RESID 83 (G): H 8.406 8.406 8.417 -0.011 RESID 84 (Q): N 117.293 117.293 118.598 -1.305 RESID 84 (Q): HA 3.968 3.968 4.201 -0.233 RESID 84 (Q): C 175.351 175.351 175.184 0.167 RESID 84 (Q): CA 58.512 58.512 58.107 0.405 RESID 84 (Q): CB 29.023 29.023 29.148 -0.125 RESID 84 (Q): H 8.218 8.218 8.533 -0.315 RESID 85 (V): N 116.238 116.238 118.088 -1.850 RESID 85 (V): HA 4.692 4.692 4.542 0.150 RESID 85 (V): C 175.864 175.864 175.345 0.519 RESID 85 (V): CA 61.342 61.342 61.045 0.296 RESID 85 (V): CB 33.374 33.374 32.959 0.415 RESID 85 (V): H 7.715 7.715 7.644 0.071 RESID 86 (V): N 128.273 128.273 126.737 1.536 RESID 86 (V): HA 4.524 4.524 4.185 0.339 RESID 86 (V): C 173.320 173.320 174.508 -1.188 RESID 86 (V): CA 60.786 60.786 60.410 0.376 RESID 86 (V): CB 35.105 35.105 35.450 -0.345 RESID 86 (V): H 9.034 9.034 8.313 0.721 RESID 87 (H): N 126.224 126.224 123.733 2.491 RESID 87 (H): HA 5.037 5.037 5.002 0.035 RESID 87 (H): C 174.442 174.442 174.219 0.223 RESID 87 (H): CA 55.758 55.758 54.785 0.973 RESID 87 (H): CB 31.501 31.501 29.898 1.603 RESID 87 (H): H 8.761 8.761 9.305 -0.544 RESID 88 (L): N 126.604 126.604 125.850 0.754 RESID 88 (L): HA 4.969 4.969 4.601 0.368 RESID 88 (L): C 173.306 173.306 174.597 -1.291 RESID 88 (L): CA 53.649 53.649 53.701 -0.052 RESID 88 (L): CB 45.288 45.288 44.260 1.028 RESID 88 (L): H 9.045 9.045 9.326 -0.281 RESID 89 (L): N 124.501 124.501 125.295 -0.794 RESID 89 (L): HA 4.721 4.721 4.889 -0.168 RESID 89 (L): C 175.180 175.180 174.321 0.859 RESID 89 (L): CA 53.738 53.738 53.402 0.336 RESID 89 (L): CB 45.366 45.366 44.506 0.860 RESID 89 (L): H 7.977 7.977 8.604 -0.627 RESID 90 (L): N 127.520 127.520 126.323 1.197 RESID 90 (L): HA 5.289 5.289 4.964 0.325 RESID 90 (L): C 173.616 173.616 174.572 -0.956 RESID 90 (L): CA 54.155 54.155 53.628 0.527 RESID 90 (L): CB 46.020 46.020 46.488 -0.468 RESID 90 (L): H 8.896 8.896 8.831 0.065 RESID 91 (E): N 118.964 118.964 120.359 -1.395 RESID 91 (E): HA 5.086 5.086 5.185 -0.099 RESID 91 (E): C 176.652 176.652 175.774 0.878 RESID 91 (E): CA 53.818 53.818 54.340 -0.522 RESID 91 (E): CB 33.906 33.906 33.601 0.305 RESID 91 (E): H 8.825 8.825 8.763 0.062 RESID 92 (K): N 128.805 128.805 126.223 2.582 RESID 92 (K): HA 4.369 4.369 4.952 -0.583 RESID 92 (K): C 178.011 178.011 177.038 0.973 RESID 92 (K): CA 56.340 56.340 56.613 -0.273 RESID 92 (K): CB 32.069 32.069 33.513 -1.444 RESID 92 (K): H 9.333 9.333 8.852 0.481 RESID 93 (G): N 117.774 117.774 108.262 9.512 RESID 93 (G): C 173.157 173.157 172.915 0.242 RESID 93 (G): CA 45.175 45.175 43.737 1.438 RESID 93 (G): H 9.735 9.735 8.439 1.296 RESID 94 (Q): N 116.912 116.912 117.238 -0.326 RESID 94 (Q): HA 4.264 4.264 4.428 -0.164 RESID 94 (Q): C 175.955 175.955 176.071 -0.116 RESID 94 (Q): CA 55.501 55.501 55.945 -0.444 RESID 94 (Q): CB 29.718 29.718 29.192 0.526 RESID 94 (Q): H 8.243 8.243 8.502 -0.259 RESID 95 (S): N 118.157 118.157 117.007 1.150 RESID 95 (S): HA 4.662 4.662 4.757 -0.095 RESID 95 (S): CA 56.615 56.615 56.240 0.375 RESID 95 (S): CB 63.203 63.203 63.415 -0.212 RESID 95 (S): H 8.396 8.396 8.664 -0.268 RESID 96 (P): HA 4.477 4.477 4.360 0.117 RESID 96 (P): C 176.303 176.303 175.800 0.503 RESID 96 (P): CA 63.514 63.514 63.703 -0.189 RESID 96 (P): CB 31.929 31.929 31.029 0.900 N HA C CA CB H RESID 3 (K): -0.302 0.144 ----- -0.246 -0.559 0.999 RESID 4 (P): ----- -0.293 -0.029 0.447 0.461 ----- RESID 5 (G): 0.931 ----- 0.569 0.241 ----- 0.467 RESID 6 (D): 0.790 -0.194 0.501 2.075 -1.401 0.409 RESID 7 (I): -1.856 0.568 0.870 -0.829 -0.551 -0.173 RESID 8 (F): 0.330 0.091 -1.990 0.365 -0.242 0.590 RESID 9 (E): -3.349 0.242 0.348 -0.641 0.852 -0.016 RESID 10 (V): -6.319 -0.249 -1.154 0.310 1.932 -0.589 RESID 11 (E): -0.766 -0.302 -0.449 0.869 0.830 -0.836 RESID 12 (L): -0.735 0.035 -1.153 -0.140 2.235 0.496 RESID 13 (A): -2.236 0.201 0.127 -0.972 -1.152 -0.010 RESID 14 (K): -2.971 -0.664 -0.329 2.757 2.322 0.142 RESID 15 (N): 0.947 0.332 ----- -2.333 1.554 -0.231 RESID 16 (D): ----- -0.327 -0.649 0.905 -1.784 ----- RESID 17 (N): -5.598 -0.322 0.114 0.583 -1.980 0.192 RESID 18 (S): -4.027 0.234 ----- -0.641 0.278 0.005 RESID 19 (L): 3.365 -0.015 -0.449 0.140 1.352 0.500 RESID 20 (G): 1.350 ----- 1.987 1.951 ----- 0.239 RESID 21 (I): 0.004 -0.428 0.878 1.692 2.284 -0.023 RESID 22 (C): 3.264 0.407 2.988 -6.203 3.795 0.247 RESID 23 (V): 2.127 0.119 -0.259 -0.310 0.253 0.730 RESID 24 (T): 0.852 -0.004 -1.581 -0.030 0.095 0.691 RESID 25 (G): 2.114 ----- 0.853 0.131 ----- -0.056 RESID 26 (G): -0.986 ----- 1.174 -1.590 ----- -0.269 RESID 27 (V): -4.055 0.223 0.004 0.992 1.728 -0.291 RESID 28 (N): 2.998 0.354 0.422 -0.645 0.935 0.315 RESID 29 (T): -2.306 0.092 ----- 0.831 0.945 -0.296 RESID 30 (S): -1.555 0.316 0.614 -1.577 0.468 -0.240 RESID 31 (V): 2.657 -0.105 0.211 1.126 -0.172 0.241 RESID 32 (R): -2.442 -0.096 ----- -0.390 -0.702 -0.267 RESID 33 (H): ----- 0.071 -0.975 -0.018 -1.027 ----- RESID 34 (G): 1.789 ----- -0.487 0.800 ----- 0.766 RESID 35 (G): -2.477 ----- -3.219 0.873 ----- -0.099 RESID 36 (I): -2.503 -0.017 -0.804 -1.510 0.031 0.682 RESID 37 (Y): -4.309 0.822 0.079 -1.992 2.772 0.255 RESID 38 (V): -0.766 -0.126 0.007 0.126 0.227 0.849 RESID 39 (K): 5.134 -0.063 -0.809 -0.204 -0.449 0.885 RESID 40 (A): -2.702 -0.130 -0.292 0.309 0.808 0.062 RESID 41 (V): 0.819 -0.451 0.145 0.746 -1.888 0.580 RESID 42 (I): -0.925 -0.165 ----- -0.632 -0.600 -0.999 RESID 43 (P): ----- -0.005 0.434 0.787 0.625 ----- RESID 44 (Q): -0.206 -0.032 -0.019 1.200 -0.125 -0.176 RESID 45 (G): 0.860 ----- 0.427 0.430 ----- -0.115 RESID 46 (A): -2.788 0.027 1.171 0.007 -0.290 0.740 RESID 47 (A): -2.684 0.116 1.111 -0.621 0.889 -0.024 RESID 48 (E): 5.576 -0.291 -0.971 1.102 -0.018 0.460 RESID 49 (S): -1.256 -0.112 -0.430 0.011 -0.521 -0.315 RESID 50 (D): -0.115 -0.078 -0.145 1.564 2.441 -0.249 RESID 51 (G): -5.583 ----- 0.017 0.872 ----- -1.123 RESID 52 (R): -3.406 0.087 0.005 -0.408 1.877 -0.195 RESID 53 (I): 3.300 -0.524 -1.284 0.527 0.806 0.330 RESID 54 (H): 0.478 -0.224 0.308 1.453 1.406 -0.774 RESID 55 (K): -0.554 -0.336 0.150 1.431 0.570 0.136 RESID 56 (G): 0.160 ----- 0.531 0.070 ----- 0.553 RESID 57 (D): -0.944 -0.051 0.244 0.712 -1.333 0.408 RESID 58 (R): 2.766 0.263 1.294 -0.049 0.773 0.984 RESID 59 (V): 2.213 -0.445 -0.721 0.150 -1.600 -0.010 RESID 60 (L): 5.795 -0.583 2.287 1.161 -0.868 0.341 RESID 61 (A): -1.155 -0.475 -0.051 2.130 -0.774 0.225 RESID 62 (V): 0.712 -0.232 -0.510 -0.721 -0.313 0.176 RESID 63 (N): 1.236 0.102 -0.349 -0.104 -0.569 0.853 RESID 64 (G): 1.696 ----- -0.172 0.072 ----- 0.546 RESID 65 (V): 1.498 -0.194 0.061 0.858 -1.009 0.143 RESID 66 (S): -3.176 0.078 2.411 -1.174 0.625 -0.135 RESID 67 (L): -0.918 -0.042 -0.615 -0.685 -1.354 -0.233 RESID 68 (E): 4.273 0.062 0.413 0.381 -0.534 0.810 RESID 69 (G): 3.891 ----- -0.651 0.189 ----- 0.164 RESID 70 (A): -2.302 0.083 3.253 0.435 0.074 0.225 RESID 71 (T): 0.274 0.214 -1.415 -0.571 0.887 0.238 RESID 72 (H): 1.724 -0.230 -0.914 1.829 1.391 0.198 RESID 73 (K): -2.293 -0.084 -0.295 -0.160 0.688 0.778 RESID 74 (Q): -2.205 -0.151 1.674 0.238 0.237 -0.024 RESID 75 (A): 1.910 -0.277 -0.847 0.438 1.149 -0.007 RESID 76 (V): -0.742 -0.547 2.185 1.112 -0.520 0.810 RESID 77 (C): -0.896 0.146 -0.624 -1.083 11.132 -0.272 RESID 78 (T): 0.497 -0.156 -0.540 0.505 -0.586 0.218 RESID 79 (L): -3.019 -0.128 ----- -0.169 0.332 0.259 RESID 80 (R): 4.414 0.108 0.616 -0.298 0.738 0.133 RESID 81 (N): 3.115 0.141 -0.183 -0.187 -2.651 0.007 RESID 82 (T): -2.824 -0.103 0.204 -0.831 1.490 -0.288 RESID 83 (G): 2.564 ----- -0.991 -0.187 ----- -0.011 RESID 84 (Q): -1.305 -0.233 0.167 0.405 -0.125 -0.315 RESID 85 (V): -1.850 0.150 0.519 0.296 0.415 0.071 RESID 86 (V): 1.536 0.339 -1.188 0.376 -0.345 0.721 RESID 87 (H): 2.491 0.035 0.223 0.973 1.603 -0.544 RESID 88 (L): 0.754 0.368 -1.291 -0.052 1.028 -0.281 RESID 89 (L): -0.794 -0.168 0.859 0.336 0.860 -0.627 RESID 90 (L): 1.197 0.325 -0.956 0.527 -0.468 0.065 RESID 91 (E): -1.395 -0.099 0.878 -0.522 0.305 0.062 RESID 92 (K): 2.582 -0.583 0.973 -0.273 -1.444 0.481 RESID 93 (G): 9.512 ----- 0.242 1.438 ----- 1.296 RESID 94 (Q): -0.326 -0.164 -0.116 -0.444 0.526 -0.259 RESID 95 (S): 1.150 -0.095 ----- 0.375 -0.212 -0.268 RESID 96 (P): ----- 0.117 0.503 -0.189 0.900 ----- DATA CS_STAT_INFO N RMS: 2.736 ppm Count: 89 Average Difference: -0.019 +/- 2.751 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 108 Average Difference: -0.020 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 87 Average Difference: -0.057 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 95 Average Difference: -0.141 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.722 ppm Count: 82 Average Difference: -0.403 +/- 1.684 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 89 Average Difference: -0.136 +/- 0.464 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.485 -0.013 RESID 2 (P): C 175.867 175.867 176.326 -0.459 RESID 2 (P): CA 62.840 62.840 62.681 0.159 RESID 2 (P): CB 32.313 32.313 32.406 -0.093 RESID 3 (K): N 124.698 124.698 123.898 0.800 RESID 3 (K): HA 4.607 4.607 4.491 0.116 RESID 3 (K): CA 53.607 53.607 54.247 -0.640 RESID 3 (K): CB 31.587 31.587 32.362 -0.775 RESID 3 (K): H 8.933 8.933 8.266 0.667 RESID 4 (P): HA 3.941 3.941 4.339 -0.398 RESID 4 (P): C 177.504 177.504 177.736 -0.232 RESID 4 (P): CA 64.512 64.512 63.656 0.856 RESID 4 (P): CB 31.670 31.670 31.797 -0.127 RESID 5 (G): N 113.652 113.652 110.031 3.621 RESID 5 (G): C 174.146 174.146 173.649 0.497 RESID 5 (G): CA 45.072 45.072 44.978 0.093 RESID 5 (G): H 9.014 9.014 8.515 0.499 RESID 6 (D): N 121.766 121.766 120.537 1.229 RESID 6 (D): HA 4.671 4.671 4.764 -0.093 RESID 6 (D): C 175.762 175.762 175.329 0.433 RESID 6 (D): CA 54.899 54.899 53.151 1.748 RESID 6 (D): CB 41.406 41.406 42.543 -1.137 RESID 6 (D): H 8.489 8.489 7.657 0.832 RESID 7 (I): N 121.794 121.794 125.080 -3.286 RESID 7 (I): HA 5.333 5.333 4.955 0.378 RESID 7 (I): C 176.854 176.854 175.972 0.882 RESID 7 (I): CA 59.632 59.632 60.713 -1.081 RESID 7 (I): CB 38.215 38.215 38.958 -0.743 RESID 7 (I): H 8.368 8.368 8.533 -0.165 RESID 8 (F): N 125.873 125.873 125.631 0.242 RESID 8 (F): HA 5.064 5.064 5.068 -0.004 RESID 8 (F): C 171.167 171.167 173.728 -2.561 RESID 8 (F): CA 55.550 55.550 55.212 0.338 RESID 8 (F): CB 41.333 41.333 41.821 -0.488 RESID 8 (F): H 9.498 9.498 9.211 0.287 RESID 9 (E): N 119.065 119.065 121.190 -2.125 RESID 9 (E): HA 5.215 5.215 4.849 0.366 RESID 9 (E): C 176.019 176.019 176.156 -0.137 RESID 9 (E): CA 53.989 53.989 55.413 -1.424 RESID 9 (E): CB 33.411 33.411 31.199 2.212 RESID 9 (E): H 8.502 8.502 8.569 -0.067 RESID 10 (V): N 120.078 120.078 124.842 -4.764 RESID 10 (V): HA 4.135 4.135 4.374 -0.239 RESID 10 (V): C 173.177 173.177 174.623 -1.446 RESID 10 (V): CA 61.113 61.113 60.869 0.244 RESID 10 (V): CB 36.781 36.781 35.135 1.646 RESID 10 (V): H 8.581 8.581 9.161 -0.580 RESID 11 (E): N 126.482 126.482 126.476 0.006 RESID 11 (E): HA 4.999 4.999 5.155 -0.156 RESID 11 (E): C 174.618 174.618 175.203 -0.585 RESID 11 (E): CA 54.814 54.814 54.921 -0.107 RESID 11 (E): CB 31.008 31.008 30.691 0.317 RESID 11 (E): H 7.810 7.810 8.578 -0.768 RESID 12 (L): N 126.093 126.093 126.867 -0.774 RESID 12 (L): HA 4.654 4.654 4.632 0.022 RESID 12 (L): C 174.013 174.013 174.796 -0.783 RESID 12 (L): CA 53.174 53.174 53.099 0.075 RESID 12 (L): CB 45.866 45.866 43.887 1.979 RESID 12 (L): H 8.888 8.888 8.541 0.347 RESID 13 (A): N 126.137 126.137 129.075 -2.938 RESID 13 (A): HA 5.101 5.101 4.599 0.502 RESID 13 (A): C 177.290 177.290 176.981 0.309 RESID 13 (A): CA 49.883 49.883 51.358 -1.474 RESID 13 (A): CB 19.409 19.409 20.088 -0.679 RESID 13 (A): H 8.494 8.494 8.619 -0.125 RESID 14 (K): N 120.270 120.270 125.356 -5.086 RESID 14 (K): HA 3.798 3.798 4.299 -0.501 RESID 14 (K): C 176.313 176.313 176.860 -0.547 RESID 14 (K): CA 57.798 57.798 55.001 2.797 RESID 14 (K): CB 33.913 33.913 31.276 2.636 RESID 14 (K): H 8.486 8.486 8.717 -0.231 RESID 15 (N): N 117.746 117.746 115.865 1.881 RESID 15 (N): HA 4.824 4.824 4.523 0.301 RESID 15 (N): CA 52.779 52.779 54.470 -1.691 RESID 15 (N): CB 40.122 40.122 38.149 1.973 RESID 15 (N): H 8.139 8.139 7.686 0.453 RESID 16 (D): HA 4.301 4.301 4.648 -0.347 RESID 16 (D): C 175.367 175.367 175.815 -0.448 RESID 16 (D): CA 55.452 55.452 54.401 1.051 RESID 16 (D): CB 39.456 39.456 42.018 -2.562 RESID 17 (N): N 111.793 111.793 117.193 -5.400 RESID 17 (N): HA 4.380 4.380 4.849 -0.469 RESID 17 (N): C 174.599 174.599 175.535 -0.936 RESID 17 (N): CA 53.793 53.793 53.643 0.150 RESID 17 (N): CB 38.716 38.716 40.451 -1.735 RESID 17 (N): H 8.698 8.698 8.600 0.098 RESID 18 (S): N 112.321 112.321 115.936 -3.615 RESID 18 (S): HA 4.827 4.827 4.555 0.272 RESID 18 (S): CA 56.795 56.795 58.300 -1.505 RESID 18 (S): CB 64.855 64.855 64.632 0.223 RESID 18 (S): H 7.989 7.989 8.408 -0.419 RESID 19 (L): N 127.097 127.097 123.862 3.235 RESID 19 (L): HA 4.166 4.166 4.121 0.045 RESID 19 (L): C 177.329 177.329 177.564 -0.235 RESID 19 (L): CA 56.513 56.513 56.190 0.323 RESID 19 (L): CB 43.319 43.319 41.815 1.504 RESID 19 (L): H 9.247 9.247 8.859 0.388 RESID 20 (G): N 104.340 104.340 104.854 -0.514 RESID 20 (G): C 175.984 175.984 174.375 1.609 RESID 20 (G): CA 46.799 46.799 46.038 0.761 RESID 20 (G): H 8.664 8.664 8.237 0.427 RESID 21 (I): N 115.279 115.279 120.050 -4.771 RESID 21 (I): HA 4.996 4.996 5.042 -0.046 RESID 21 (I): C 175.972 175.972 175.425 0.547 RESID 21 (I): CA 59.781 59.781 59.275 0.506 RESID 21 (I): CB 42.622 42.622 41.154 1.468 RESID 21 (I): H 7.614 7.614 7.037 0.577 RESID 22 (C): N 122.210 122.210 121.048 1.162 RESID 22 (C): HA 5.271 5.271 4.969 0.302 RESID 22 (C): C 175.904 175.904 173.116 2.788 RESID 22 (C): CA 51.945 51.945 57.506 -5.561 RESID 22 (C): CB 35.192 35.192 30.742 4.450 RESID 22 (C): H 8.506 8.506 8.386 0.120 RESID 23 (V): N 117.739 117.739 116.709 1.030 RESID 23 (V): HA 5.467 5.467 5.354 0.113 RESID 23 (V): C 173.821 173.821 174.292 -0.471 RESID 23 (V): CA 59.820 59.820 59.928 -0.108 RESID 23 (V): CB 35.755 35.755 35.519 0.236 RESID 23 (V): H 9.203 9.203 8.379 0.824 RESID 24 (T): N 114.753 114.753 115.267 -0.514 RESID 24 (T): HA 4.649 4.649 4.639 0.010 RESID 24 (T): C 171.786 171.786 173.124 -1.338 RESID 24 (T): CA 59.529 59.529 59.472 0.057 RESID 24 (T): CB 70.563 70.563 70.635 -0.072 RESID 24 (T): H 9.237 9.237 8.620 0.617 RESID 25 (G): N 111.927 111.927 109.522 2.405 RESID 25 (G): C 174.099 174.099 172.549 1.550 RESID 25 (G): CA 44.612 44.612 44.949 -0.337 RESID 25 (G): H 8.291 8.291 8.404 -0.113 RESID 26 (G): N 107.140 107.140 110.460 -3.320 RESID 26 (G): C 176.180 176.180 174.571 1.609 RESID 26 (G): CA 43.803 43.803 45.774 -1.971 RESID 26 (G): H 7.545 7.545 8.229 -0.684 RESID 27 (V): N 116.837 116.837 119.389 -2.552 RESID 27 (V): HA 4.126 4.126 3.910 0.216 RESID 27 (V): C 175.764 175.764 176.358 -0.594 RESID 27 (V): CA 63.795 63.795 62.163 1.632 RESID 27 (V): CB 31.983 31.983 30.431 1.552 RESID 27 (V): H 8.091 8.091 8.170 -0.079 RESID 28 (N): N 117.997 117.997 116.919 1.078 RESID 28 (N): HA 4.809 4.809 4.547 0.262 RESID 28 (N): C 174.860 174.860 174.422 0.438 RESID 28 (N): CA 53.455 53.455 53.550 -0.094 RESID 28 (N): CB 37.747 37.747 37.344 0.403 RESID 28 (N): H 8.795 8.795 8.244 0.551 RESID 29 (T): N 111.381 111.381 114.031 -2.650 RESID 29 (T): HA 4.689 4.689 4.494 0.195 RESID 29 (T): CA 61.526 61.526 60.192 1.334 RESID 29 (T): CB 70.889 70.889 69.597 1.292 RESID 29 (T): H 7.858 7.858 8.151 -0.293 RESID 30 (S): N 114.070 114.070 115.774 -1.704 RESID 30 (S): HA 4.535 4.535 4.219 0.316 RESID 30 (S): C 174.879 174.879 174.015 0.864 RESID 30 (S): CA 58.380 58.380 60.314 -1.934 RESID 30 (S): CB 63.532 63.532 63.227 0.305 RESID 30 (S): H 8.433 8.433 8.749 -0.316 RESID 31 (V): N 118.337 118.337 114.907 3.430 RESID 31 (V): HA 4.091 4.091 4.294 -0.203 RESID 31 (V): C 176.528 176.528 176.091 0.437 RESID 31 (V): CA 62.145 62.145 60.855 1.290 RESID 31 (V): CB 32.500 32.500 33.172 -0.672 RESID 31 (V): H 7.588 7.588 7.360 0.228 RESID 32 (R): N 124.670 124.670 126.457 -1.787 RESID 32 (R): HA 4.011 4.011 4.114 -0.103 RESID 32 (R): CA 57.972 57.972 58.608 -0.635 RESID 32 (R): CB 29.575 29.575 30.073 -0.498 RESID 32 (R): H 8.511 8.511 8.751 -0.240 RESID 33 (H): HA 4.573 4.573 4.615 -0.042 RESID 33 (H): C 175.064 175.064 175.281 -0.217 RESID 33 (H): CA 56.831 56.831 55.938 0.893 RESID 33 (H): CB 29.118 29.118 29.330 -0.212 RESID 34 (G): N 109.531 109.531 108.012 1.519 RESID 34 (G): C 174.582 174.582 174.665 -0.083 RESID 34 (G): CA 46.581 46.581 45.199 1.382 RESID 34 (G): H 8.471 8.471 7.384 1.087 RESID 35 (G): N 105.151 105.151 106.890 -1.739 RESID 35 (G): C 170.505 170.505 174.192 -3.687 RESID 35 (G): CA 44.577 44.577 43.933 0.644 RESID 35 (G): H 7.833 7.833 7.954 -0.121 RESID 36 (I): N 119.676 119.676 126.738 -7.062 RESID 36 (I): HA 4.712 4.712 4.490 0.222 RESID 36 (I): C 174.641 174.641 175.250 -0.609 RESID 36 (I): CA 57.084 57.084 58.644 -1.560 RESID 36 (I): CB 35.732 35.732 35.437 0.295 RESID 36 (I): H 8.350 8.350 7.670 0.680 RESID 37 (Y): N 123.307 123.307 126.926 -3.619 RESID 37 (Y): HA 5.307 5.307 4.772 0.535 RESID 37 (Y): C 176.165 176.165 176.409 -0.244 RESID 37 (Y): CA 55.847 55.847 57.703 -1.856 RESID 37 (Y): CB 42.329 42.329 39.528 2.801 RESID 37 (Y): H 8.892 8.892 7.964 0.928 RESID 38 (V): N 120.580 120.580 121.927 -1.347 RESID 38 (V): HA 3.736 3.736 4.044 -0.308 RESID 38 (V): C 175.983 175.983 176.608 -0.625 RESID 38 (V): CA 64.670 64.670 64.411 0.259 RESID 38 (V): CB 31.528 31.528 31.397 0.131 RESID 38 (V): H 9.365 9.365 9.162 0.203 RESID 39 (K): N 133.297 133.297 129.670 3.627 RESID 39 (K): HA 4.385 4.385 4.313 0.072 RESID 39 (K): C 174.520 174.520 176.244 -1.724 RESID 39 (K): CA 56.509 56.509 56.873 -0.364 RESID 39 (K): CB 34.634 34.634 33.972 0.662 RESID 39 (K): H 9.560 9.560 9.041 0.519 RESID 40 (A): N 118.155 118.155 120.618 -2.463 RESID 40 (A): HA 4.505 4.505 4.622 -0.117 RESID 40 (A): C 174.639 174.639 175.035 -0.396 RESID 40 (A): CA 51.795 51.795 51.583 0.212 RESID 40 (A): CB 22.480 22.480 21.899 0.581 RESID 40 (A): H 7.498 7.498 7.482 0.016 RESID 41 (V): N 121.634 121.634 120.866 0.768 RESID 41 (V): HA 4.409 4.409 4.591 -0.182 RESID 41 (V): C 175.829 175.829 175.565 0.264 RESID 41 (V): CA 61.304 61.304 61.124 0.180 RESID 41 (V): CB 32.195 32.195 33.328 -1.133 RESID 41 (V): H 8.634 8.634 8.367 0.267 RESID 42 (I): N 128.094 128.094 129.288 -1.194 RESID 42 (I): HA 4.146 4.146 4.253 -0.107 RESID 42 (I): CA 58.646 58.646 59.609 -0.963 RESID 42 (I): CB 38.005 38.005 38.352 -0.347 RESID 42 (I): H 7.944 7.944 9.006 -1.062 RESID 43 (P): HA 4.451 4.451 4.501 -0.050 RESID 43 (P): C 177.234 177.234 176.484 0.750 RESID 43 (P): CA 64.197 64.197 63.335 0.862 RESID 43 (P): CB 31.845 31.845 31.637 0.207 RESID 44 (Q): N 116.825 116.825 116.353 0.472 RESID 44 (Q): HA 3.849 3.849 3.996 -0.147 RESID 44 (Q): C 175.752 175.752 175.812 -0.060 RESID 44 (Q): CA 58.132 58.132 57.262 0.870 RESID 44 (Q): CB 26.474 26.474 26.651 -0.177 RESID 44 (Q): H 9.345 9.345 9.624 -0.279 RESID 45 (G): N 106.186 106.186 104.746 1.440 RESID 45 (G): C 174.374 174.374 174.133 0.241 RESID 45 (G): CA 44.724 44.724 44.118 0.605 RESID 45 (G): H 7.887 7.887 7.781 0.106 RESID 46 (A): N 120.843 120.843 122.343 -1.500 RESID 46 (A): HA 4.059 4.059 4.013 0.046 RESID 46 (A): C 180.628 180.628 179.108 1.520 RESID 46 (A): CA 55.035 55.035 55.292 -0.257 RESID 46 (A): CB 18.622 18.622 18.536 0.086 RESID 46 (A): H 8.907 8.907 7.996 0.911 RESID 47 (A): N 118.721 118.721 120.802 -2.081 RESID 47 (A): HA 4.071 4.071 3.929 0.142 RESID 47 (A): C 180.589 180.589 179.102 1.487 RESID 47 (A): CA 54.846 54.846 55.019 -0.173 RESID 47 (A): CB 18.769 18.769 18.006 0.763 RESID 47 (A): H 7.856 7.856 8.130 -0.274 RESID 48 (E): N 124.373 124.373 118.786 5.587 RESID 48 (E): HA 3.809 3.809 3.915 -0.106 RESID 48 (E): C 178.120 178.120 178.051 0.069 RESID 48 (E): CA 59.857 59.857 58.835 1.022 RESID 48 (E): CB 29.619 29.619 29.358 0.261 RESID 48 (E): H 9.195 9.195 8.573 0.622 RESID 49 (S): N 113.220 113.220 112.941 0.279 RESID 49 (S): HA 4.099 4.099 4.208 -0.109 RESID 49 (S): C 175.707 175.707 176.499 -0.792 RESID 49 (S): CA 61.168 61.168 60.501 0.667 RESID 49 (S): CB 62.775 62.775 63.307 -0.532 RESID 49 (S): H 8.020 8.020 7.756 0.264 RESID 50 (D): N 120.022 120.022 119.468 0.554 RESID 50 (D): HA 4.380 4.380 4.497 -0.117 RESID 50 (D): C 177.650 177.650 177.684 -0.034 RESID 50 (D): CA 57.197 57.197 55.126 2.071 RESID 50 (D): CB 44.235 44.235 41.864 2.371 RESID 50 (D): H 7.579 7.579 7.615 -0.036 RESID 51 (G): N 102.979 102.979 107.430 -4.451 RESID 51 (G): C 175.026 175.026 174.607 0.419 RESID 51 (G): CA 46.346 46.346 45.495 0.851 RESID 51 (G): H 7.364 7.364 8.634 -1.270 RESID 52 (R): N 117.501 117.501 120.878 -3.377 RESID 52 (R): HA 4.308 4.308 4.071 0.237 RESID 52 (R): C 175.898 175.898 176.454 -0.556 RESID 52 (R): CA 57.904 57.904 57.457 0.447 RESID 52 (R): CB 32.999 32.999 30.754 2.245 RESID 52 (R): H 7.958 7.958 7.673 0.285 RESID 53 (I): N 120.028 120.028 118.906 1.122 RESID 53 (I): HA 4.232 4.232 4.267 -0.035 RESID 53 (I): C 173.773 173.773 174.735 -0.962 RESID 53 (I): CA 61.429 61.429 61.396 0.033 RESID 53 (I): CB 39.699 39.699 38.482 1.217 RESID 53 (I): H 8.223 8.223 7.631 0.592 RESID 54 (H): N 123.681 123.681 124.675 -0.994 RESID 54 (H): HA 4.801 4.801 4.943 -0.142 RESID 54 (H): C 173.826 173.826 174.768 -0.942 RESID 54 (H): CA 54.885 54.885 54.312 0.573 RESID 54 (H): CB 33.499 33.499 32.360 1.139 RESID 54 (H): H 9.073 9.073 9.433 -0.360 RESID 55 (K): N 120.814 120.814 121.924 -1.110 RESID 55 (K): HA 3.610 3.610 3.898 -0.288 RESID 55 (K): C 177.014 177.014 177.425 -0.411 RESID 55 (K): CA 58.433 58.433 58.199 0.234 RESID 55 (K): CB 32.360 32.360 32.184 0.176 RESID 55 (K): H 8.715 8.715 8.700 0.015 RESID 56 (G): N 114.423 114.423 115.290 -0.867 RESID 56 (G): C 174.469 174.469 175.018 -0.549 RESID 56 (G): CA 44.838 44.838 44.873 -0.035 RESID 56 (G): H 9.128 9.128 8.750 0.378 RESID 57 (D): N 121.735 121.735 123.080 -1.345 RESID 57 (D): HA 4.883 4.883 4.756 0.127 RESID 57 (D): C 174.808 174.808 174.915 -0.107 RESID 57 (D): CA 55.827 55.827 55.294 0.533 RESID 57 (D): CB 41.055 41.055 41.380 -0.325 RESID 57 (D): H 8.033 8.033 7.922 0.111 RESID 58 (R): N 123.530 123.530 123.587 -0.057 RESID 58 (R): HA 4.638 4.638 4.676 -0.038 RESID 58 (R): C 175.641 175.641 174.813 0.828 RESID 58 (R): CA 54.700 54.700 54.504 0.196 RESID 58 (R): CB 33.631 33.631 31.459 2.171 RESID 58 (R): H 9.097 9.097 8.276 0.821 RESID 59 (V): N 126.202 126.202 125.922 0.280 RESID 59 (V): HA 3.905 3.905 4.304 -0.399 RESID 59 (V): C 174.515 174.515 175.413 -0.898 RESID 59 (V): CA 62.152 62.152 62.877 -0.725 RESID 59 (V): CB 31.074 31.074 31.991 -0.917 RESID 59 (V): H 8.898 8.898 8.958 -0.060 RESID 60 (L): N 127.209 127.209 121.125 6.084 RESID 60 (L): HA 4.320 4.320 4.795 -0.475 RESID 60 (L): C 178.352 178.352 176.329 2.023 RESID 60 (L): CA 56.161 56.161 54.738 1.423 RESID 60 (L): CB 42.625 42.625 43.390 -0.765 RESID 60 (L): H 9.193 9.193 8.601 0.592 RESID 61 (A): N 118.965 118.965 120.007 -1.042 RESID 61 (A): HA 4.939 4.939 5.371 -0.432 RESID 61 (A): C 175.332 175.332 175.341 -0.009 RESID 61 (A): CA 52.292 52.292 50.185 2.107 RESID 61 (A): CB 22.086 22.086 22.849 -0.763 RESID 61 (A): H 7.759 7.759 7.507 0.252 RESID 62 (V): N 119.695 119.695 118.863 0.832 RESID 62 (V): HA 4.484 4.484 4.660 -0.176 RESID 62 (V): C 175.538 175.538 175.938 -0.400 RESID 62 (V): CA 60.537 60.537 61.258 -0.721 RESID 62 (V): CB 33.961 33.961 34.193 -0.232 RESID 62 (V): H 8.218 8.218 8.020 0.198 RESID 63 (N): N 128.940 128.940 128.076 0.864 RESID 63 (N): HA 4.571 4.571 4.354 0.217 RESID 63 (N): C 175.155 175.155 175.542 -0.387 RESID 63 (N): CA 54.459 54.459 54.213 0.246 RESID 63 (N): CB 36.919 36.919 38.053 -1.134 RESID 63 (N): H 10.387 10.387 9.266 1.121 RESID 64 (G): N 103.432 103.432 102.381 1.051 RESID 64 (G): C 173.902 173.902 174.085 -0.183 RESID 64 (G): CA 45.197 45.197 45.180 0.017 RESID 64 (G): H 9.094 9.094 8.489 0.605 RESID 65 (V): N 123.418 123.418 121.628 1.790 RESID 65 (V): HA 3.976 3.976 4.161 -0.185 RESID 65 (V): C 175.675 175.675 175.481 0.194 RESID 65 (V): CA 62.062 62.062 61.204 0.858 RESID 65 (V): CB 31.829 31.829 32.920 -1.091 RESID 65 (V): H 7.948 7.948 7.780 0.168 RESID 66 (S): N 121.122 121.122 124.515 -3.393 RESID 66 (S): HA 4.365 4.365 4.354 0.011 RESID 66 (S): C 176.402 176.402 174.132 2.270 RESID 66 (S): CA 58.310 58.310 59.216 -0.906 RESID 66 (S): CB 63.651 63.651 63.087 0.564 RESID 66 (S): H 8.671 8.671 8.781 -0.110 RESID 67 (L): N 125.351 125.351 125.385 -0.034 RESID 67 (L): HA 4.440 4.440 4.478 -0.038 RESID 67 (L): C 176.359 176.359 177.120 -0.761 RESID 67 (L): CA 53.867 53.867 54.217 -0.350 RESID 67 (L): CB 40.981 40.981 41.650 -0.669 RESID 67 (L): H 8.205 8.205 8.362 -0.157 RESID 68 (E): N 123.211 123.211 119.408 3.803 RESID 68 (E): HA 4.046 4.046 4.098 -0.052 RESID 68 (E): C 177.820 177.820 177.789 0.031 RESID 68 (E): CA 58.535 58.535 57.724 0.811 RESID 68 (E): CB 29.080 29.080 29.598 -0.518 RESID 68 (E): H 8.300 8.300 7.558 0.743 RESID 69 (G): N 115.507 115.507 112.157 3.350 RESID 69 (G): C 173.652 173.652 174.472 -0.820 RESID 69 (G): CA 45.347 45.347 45.260 0.087 RESID 69 (G): H 8.945 8.945 9.044 -0.099 RESID 70 (A): N 122.308 122.308 123.960 -1.652 RESID 70 (A): HA 4.490 4.490 4.362 0.128 RESID 70 (A): C 179.583 179.583 176.195 3.388 RESID 70 (A): CA 52.484 52.484 52.011 0.473 RESID 70 (A): CB 19.588 19.588 19.529 0.059 RESID 70 (A): H 7.882 7.882 7.453 0.429 RESID 71 (T): N 111.173 111.173 108.770 2.403 RESID 71 (T): HA 4.526 4.526 4.351 0.175 RESID 71 (T): C 174.660 174.660 175.763 -1.103 RESID 71 (T): CA 60.732 60.732 60.838 -0.106 RESID 71 (T): CB 71.196 71.196 70.683 0.513 RESID 71 (T): H 8.185 8.185 7.995 0.190 RESID 72 (H): N 121.107 121.107 121.333 -0.226 RESID 72 (H): HA 4.001 4.001 4.428 -0.427 RESID 72 (H): C 176.702 176.702 177.019 -0.317 RESID 72 (H): CA 61.452 61.452 59.152 2.300 RESID 72 (H): CB 30.309 30.309 29.324 0.985 RESID 72 (H): H 9.077 9.077 8.668 0.409 RESID 73 (K): N 116.672 116.672 117.624 -0.952 RESID 73 (K): HA 3.756 3.756 3.867 -0.111 RESID 73 (K): C 178.603 178.603 178.712 -0.109 RESID 73 (K): CA 60.022 60.022 59.377 0.645 RESID 73 (K): CB 32.460 32.460 31.421 1.039 RESID 73 (K): H 8.473 8.473 7.885 0.588 RESID 74 (Q): N 116.558 116.558 120.920 -4.362 RESID 74 (Q): HA 3.932 3.932 4.068 -0.136 RESID 74 (Q): C 179.891 179.891 178.216 1.675 RESID 74 (Q): CA 58.571 58.571 58.159 0.412 RESID 74 (Q): CB 28.325 28.325 28.014 0.311 RESID 74 (Q): H 7.568 7.568 7.601 -0.033 RESID 75 (A): N 123.337 123.337 121.379 1.958 RESID 75 (A): HA 3.794 3.794 4.087 -0.293 RESID 75 (A): C 178.309 178.309 178.978 -0.669 RESID 75 (A): CA 55.668 55.668 55.136 0.531 RESID 75 (A): CB 19.368 19.368 18.148 1.220 RESID 75 (A): H 8.320 8.320 7.905 0.415 RESID 76 (V): N 118.172 118.172 119.022 -0.850 RESID 76 (V): HA 3.187 3.187 3.704 -0.517 RESID 76 (V): C 179.705 179.705 177.562 2.143 RESID 76 (V): CA 67.152 67.152 66.032 1.120 RESID 76 (V): CB 31.175 31.175 31.545 -0.370 RESID 76 (V): H 8.122 8.122 7.298 0.824 RESID 77 (C): N 116.979 116.979 117.780 -0.801 RESID 77 (C): HA 4.201 4.201 4.056 0.145 RESID 77 (C): C 177.004 177.004 177.672 -0.668 RESID 77 (C): CA 61.892 61.892 63.173 -1.281 RESID 77 (C): CB 36.543 36.543 25.372 11.171 RESID 77 (C): H 8.327 8.327 8.434 -0.107 RESID 78 (T): N 117.521 117.521 117.001 0.520 RESID 78 (T): HA 3.867 3.867 3.921 -0.054 RESID 78 (T): C 176.306 176.306 176.175 0.131 RESID 78 (T): CA 67.197 67.197 66.504 0.693 RESID 78 (T): CB 68.145 68.145 68.736 -0.591 RESID 78 (T): H 8.259 8.259 7.783 0.476 RESID 79 (L): N 119.714 119.714 121.282 -1.568 RESID 79 (L): HA 3.836 3.836 3.938 -0.102 RESID 79 (L): CA 57.950 57.950 58.162 -0.212 RESID 79 (L): CB 41.628 41.628 41.360 0.268 RESID 79 (L): H 7.748 7.748 7.459 0.289 RESID 80 (R): N 119.613 119.613 117.259 2.354 RESID 80 (R): HA 4.115 4.115 3.955 0.160 RESID 80 (R): C 177.905 177.905 178.292 -0.387 RESID 80 (R): CA 58.462 58.462 59.313 -0.851 RESID 80 (R): CB 30.770 30.770 29.791 0.979 RESID 80 (R): H 7.944 7.944 7.832 0.112 RESID 81 (N): N 119.257 119.257 115.061 4.196 RESID 81 (N): HA 4.961 4.961 4.716 0.245 RESID 81 (N): C 175.030 175.030 175.347 -0.317 RESID 81 (N): CA 52.806 52.806 53.861 -1.056 RESID 81 (N): CB 37.454 37.454 39.220 -1.766 RESID 81 (N): H 7.843 7.843 7.816 0.027 RESID 82 (T): N 109.817 109.817 113.458 -3.641 RESID 82 (T): HA 4.391 4.391 4.483 -0.092 RESID 82 (T): C 175.114 175.114 175.424 -0.310 RESID 82 (T): CA 60.155 60.155 62.078 -1.923 RESID 82 (T): CB 72.327 72.327 70.101 2.226 RESID 82 (T): H 7.514 7.514 7.512 0.002 RESID 83 (G): N 109.536 109.536 108.449 1.087 RESID 83 (G): C 173.492 173.492 174.466 -0.974 RESID 83 (G): CA 44.126 44.126 44.566 -0.440 RESID 83 (G): H 8.406 8.406 8.443 -0.037 RESID 84 (Q): N 117.293 117.293 118.485 -1.192 RESID 84 (Q): HA 3.968 3.968 4.241 -0.273 RESID 84 (Q): C 175.351 175.351 175.304 0.047 RESID 84 (Q): CA 58.512 58.512 58.051 0.461 RESID 84 (Q): CB 29.023 29.023 29.262 -0.238 RESID 84 (Q): H 8.218 8.218 8.535 -0.317 RESID 85 (V): N 116.238 116.238 118.249 -2.011 RESID 85 (V): HA 4.692 4.692 4.456 0.236 RESID 85 (V): C 175.864 175.864 175.493 0.371 RESID 85 (V): CA 61.342 61.342 61.327 0.015 RESID 85 (V): CB 33.374 33.374 32.997 0.377 RESID 85 (V): H 7.715 7.715 7.720 -0.005 RESID 86 (V): N 128.273 128.273 127.427 0.846 RESID 86 (V): HA 4.524 4.524 4.454 0.070 RESID 86 (V): C 173.320 173.320 174.465 -1.145 RESID 86 (V): CA 60.786 60.786 60.590 0.196 RESID 86 (V): CB 35.105 35.105 35.443 -0.338 RESID 86 (V): H 9.034 9.034 8.589 0.445 RESID 87 (H): N 126.224 126.224 125.415 0.809 RESID 87 (H): HA 5.037 5.037 4.993 0.044 RESID 87 (H): C 174.442 174.442 174.981 -0.539 RESID 87 (H): CA 55.758 55.758 55.611 0.147 RESID 87 (H): CB 31.501 31.501 29.662 1.839 RESID 87 (H): H 8.761 8.761 8.883 -0.122 RESID 88 (L): N 126.604 126.604 125.322 1.282 RESID 88 (L): HA 4.969 4.969 4.597 0.372 RESID 88 (L): C 173.306 173.306 174.512 -1.206 RESID 88 (L): CA 53.649 53.649 53.825 -0.176 RESID 88 (L): CB 45.288 45.288 44.708 0.580 RESID 88 (L): H 9.045 9.045 9.271 -0.226 RESID 89 (L): N 124.501 124.501 124.877 -0.376 RESID 89 (L): HA 4.721 4.721 4.968 -0.247 RESID 89 (L): C 175.180 175.180 174.352 0.828 RESID 89 (L): CA 53.738 53.738 53.374 0.364 RESID 89 (L): CB 45.366 45.366 44.590 0.776 RESID 89 (L): H 7.977 7.977 8.674 -0.697 RESID 90 (L): N 127.520 127.520 126.437 1.083 RESID 90 (L): HA 5.289 5.289 5.045 0.244 RESID 90 (L): C 173.616 173.616 174.595 -0.979 RESID 90 (L): CA 54.155 54.155 53.623 0.532 RESID 90 (L): CB 46.020 46.020 46.518 -0.498 RESID 90 (L): H 8.896 8.896 8.813 0.083 RESID 91 (E): N 118.964 118.964 120.763 -1.799 RESID 91 (E): HA 5.086 5.086 5.158 -0.072 RESID 91 (E): C 176.652 176.652 175.987 0.665 RESID 91 (E): CA 53.818 53.818 54.456 -0.638 RESID 91 (E): CB 33.906 33.906 33.250 0.656 RESID 91 (E): H 8.825 8.825 9.197 -0.372 RESID 92 (K): N 128.805 128.805 125.874 2.931 RESID 92 (K): HA 4.369 4.369 4.338 0.031 RESID 92 (K): C 178.011 178.011 176.712 1.299 RESID 92 (K): CA 56.340 56.340 56.548 -0.208 RESID 92 (K): CB 32.069 32.069 33.086 -1.017 RESID 92 (K): H 9.333 9.333 9.212 0.121 RESID 93 (G): N 117.774 117.774 108.718 9.056 RESID 93 (G): C 173.157 173.157 172.648 0.509 RESID 93 (G): CA 45.175 45.175 44.888 0.287 RESID 93 (G): H 9.735 9.735 8.383 1.352 RESID 94 (Q): N 116.912 116.912 118.066 -1.154 RESID 94 (Q): HA 4.264 4.264 4.586 -0.322 RESID 94 (Q): C 175.955 175.955 175.287 0.668 RESID 94 (Q): CA 55.501 55.501 55.006 0.495 RESID 94 (Q): CB 29.718 29.718 29.666 0.052 RESID 94 (Q): H 8.243 8.243 7.951 0.292 RESID 95 (S): N 118.157 118.157 118.818 -0.661 RESID 95 (S): HA 4.662 4.662 4.911 -0.249 RESID 95 (S): CA 56.615 56.615 54.665 1.950 RESID 95 (S): CB 63.203 63.203 63.386 -0.183 RESID 95 (S): H 8.396 8.396 8.513 -0.117 RESID 96 (P): HA 4.477 4.477 4.540 -0.063 RESID 96 (P): C 176.303 176.303 175.714 0.589 RESID 96 (P): CA 63.514 63.514 62.916 0.598 RESID 96 (P): CB 31.929 31.929 30.551 1.378 N HA C CA CB H RESID 3 (K): 0.800 0.116 ----- -0.640 -0.775 0.667 RESID 4 (P): ----- -0.398 -0.232 0.856 -0.127 ----- RESID 5 (G): 3.621 ----- 0.497 0.093 ----- 0.499 RESID 6 (D): 1.229 -0.093 0.433 1.748 -1.137 0.832 RESID 7 (I): -3.286 0.378 0.882 -1.081 -0.743 -0.165 RESID 8 (F): 0.242 -0.004 -2.561 0.338 -0.488 0.287 RESID 9 (E): -2.125 0.366 -0.137 -1.424 2.212 -0.067 RESID 10 (V): -4.764 -0.239 -1.446 0.244 1.646 -0.580 RESID 11 (E): 0.006 -0.156 -0.585 -0.107 0.317 -0.768 RESID 12 (L): -0.774 0.022 -0.783 0.075 1.979 0.347 RESID 13 (A): -2.938 0.502 0.309 -1.474 -0.679 -0.125 RESID 14 (K): -5.086 -0.501 -0.547 2.797 2.636 -0.231 RESID 15 (N): 1.881 0.301 ----- -1.691 1.973 0.453 RESID 16 (D): ----- -0.347 -0.448 1.051 -2.562 ----- RESID 17 (N): -5.400 -0.469 -0.936 0.150 -1.735 0.098 RESID 18 (S): -3.615 0.272 ----- -1.505 0.223 -0.419 RESID 19 (L): 3.235 0.045 -0.235 0.323 1.504 0.388 RESID 20 (G): -0.514 ----- 1.609 0.761 ----- 0.427 RESID 21 (I): -4.771 -0.046 0.547 0.506 1.468 0.577 RESID 22 (C): 1.162 0.302 2.788 -5.561 4.450 0.120 RESID 23 (V): 1.030 0.113 -0.471 -0.108 0.236 0.824 RESID 24 (T): -0.514 0.010 -1.338 0.057 -0.072 0.617 RESID 25 (G): 2.405 ----- 1.550 -0.337 ----- -0.113 RESID 26 (G): -3.320 ----- 1.609 -1.971 ----- -0.684 RESID 27 (V): -2.552 0.216 -0.594 1.632 1.552 -0.079 RESID 28 (N): 1.078 0.262 0.438 -0.094 0.403 0.551 RESID 29 (T): -2.650 0.195 ----- 1.334 1.292 -0.293 RESID 30 (S): -1.704 0.316 0.864 -1.934 0.305 -0.316 RESID 31 (V): 3.430 -0.203 0.437 1.290 -0.672 0.228 RESID 32 (R): -1.787 -0.103 ----- -0.635 -0.498 -0.240 RESID 33 (H): ----- -0.042 -0.217 0.893 -0.212 ----- RESID 34 (G): 1.519 ----- -0.083 1.382 ----- 1.087 RESID 35 (G): -1.739 ----- -3.687 0.644 ----- -0.121 RESID 36 (I): -7.062 0.222 -0.609 -1.560 0.295 0.680 RESID 37 (Y): -3.619 0.535 -0.244 -1.856 2.801 0.928 RESID 38 (V): -1.347 -0.308 -0.625 0.259 0.131 0.203 RESID 39 (K): 3.627 0.072 -1.724 -0.364 0.662 0.519 RESID 40 (A): -2.463 -0.117 -0.396 0.212 0.581 0.016 RESID 41 (V): 0.768 -0.182 0.264 0.180 -1.133 0.267 RESID 42 (I): -1.194 -0.107 ----- -0.963 -0.347 -1.062 RESID 43 (P): ----- -0.050 0.750 0.862 0.207 ----- RESID 44 (Q): 0.472 -0.147 -0.060 0.870 -0.177 -0.279 RESID 45 (G): 1.440 ----- 0.241 0.605 ----- 0.106 RESID 46 (A): -1.500 0.046 1.520 -0.257 0.086 0.911 RESID 47 (A): -2.081 0.142 1.487 -0.173 0.763 -0.274 RESID 48 (E): 5.587 -0.106 0.069 1.022 0.261 0.622 RESID 49 (S): 0.279 -0.109 -0.792 0.667 -0.532 0.264 RESID 50 (D): 0.554 -0.117 -0.034 2.071 2.371 -0.036 RESID 51 (G): -4.451 ----- 0.419 0.851 ----- -1.270 RESID 52 (R): -3.377 0.237 -0.556 0.447 2.245 0.285 RESID 53 (I): 1.122 -0.035 -0.962 0.033 1.217 0.592 RESID 54 (H): -0.994 -0.142 -0.942 0.573 1.139 -0.360 RESID 55 (K): -1.110 -0.288 -0.411 0.234 0.176 0.015 RESID 56 (G): -0.867 ----- -0.549 -0.035 ----- 0.378 RESID 57 (D): -1.345 0.127 -0.107 0.533 -0.325 0.111 RESID 58 (R): -0.057 -0.038 0.828 0.196 2.171 0.821 RESID 59 (V): 0.280 -0.399 -0.898 -0.725 -0.917 -0.060 RESID 60 (L): 6.084 -0.475 2.023 1.423 -0.765 0.592 RESID 61 (A): -1.042 -0.432 -0.009 2.107 -0.763 0.252 RESID 62 (V): 0.832 -0.176 -0.400 -0.721 -0.232 0.198 RESID 63 (N): 0.864 0.217 -0.387 0.246 -1.134 1.121 RESID 64 (G): 1.051 ----- -0.183 0.017 ----- 0.605 RESID 65 (V): 1.790 -0.185 0.194 0.858 -1.091 0.168 RESID 66 (S): -3.393 0.011 2.270 -0.906 0.564 -0.110 RESID 67 (L): -0.034 -0.038 -0.761 -0.350 -0.669 -0.157 RESID 68 (E): 3.803 -0.052 0.031 0.811 -0.518 0.743 RESID 69 (G): 3.350 ----- -0.820 0.087 ----- -0.099 RESID 70 (A): -1.652 0.128 3.388 0.473 0.059 0.429 RESID 71 (T): 2.403 0.175 -1.103 -0.106 0.513 0.190 RESID 72 (H): -0.226 -0.427 -0.317 2.300 0.985 0.409 RESID 73 (K): -0.952 -0.111 -0.109 0.645 1.039 0.588 RESID 74 (Q): -4.362 -0.136 1.675 0.412 0.311 -0.033 RESID 75 (A): 1.958 -0.293 -0.669 0.531 1.220 0.415 RESID 76 (V): -0.850 -0.517 2.143 1.120 -0.370 0.824 RESID 77 (C): -0.801 0.145 -0.668 -1.281 11.171 -0.107 RESID 78 (T): 0.520 -0.054 0.131 0.693 -0.591 0.476 RESID 79 (L): -1.568 -0.102 ----- -0.212 0.268 0.289 RESID 80 (R): 2.354 0.160 -0.387 -0.851 0.979 0.112 RESID 81 (N): 4.196 0.245 -0.317 -1.056 -1.766 0.027 RESID 82 (T): -3.641 -0.092 -0.310 -1.923 2.226 0.002 RESID 83 (G): 1.087 ----- -0.974 -0.440 ----- -0.037 RESID 84 (Q): -1.192 -0.273 0.047 0.461 -0.238 -0.317 RESID 85 (V): -2.011 0.236 0.371 0.015 0.377 -0.005 RESID 86 (V): 0.846 0.070 -1.145 0.196 -0.338 0.445 RESID 87 (H): 0.809 0.044 -0.539 0.147 1.839 -0.122 RESID 88 (L): 1.282 0.372 -1.206 -0.176 0.580 -0.226 RESID 89 (L): -0.376 -0.247 0.828 0.364 0.776 -0.697 RESID 90 (L): 1.083 0.244 -0.979 0.532 -0.498 0.083 RESID 91 (E): -1.799 -0.072 0.665 -0.638 0.656 -0.372 RESID 92 (K): 2.931 0.031 1.299 -0.208 -1.017 0.121 RESID 93 (G): 9.056 ----- 0.509 0.287 ----- 1.352 RESID 94 (Q): -1.154 -0.322 0.668 0.495 0.052 0.292 RESID 95 (S): -0.661 -0.249 ----- 1.950 -0.183 -0.117 RESID 96 (P): ----- -0.063 0.589 0.598 1.378 ----- DATA CS_STAT_INFO N RMS: 2.701 ppm Count: 89 Average Difference: 0.255 +/- 2.704 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 108 Average Difference: -0.046 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 87 Average Difference: 0.007 +/- 1.083 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 95 Average Difference: -0.098 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.733 ppm Count: 82 Average Difference: -0.474 +/- 1.677 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 89 Average Difference: -0.163 +/- 0.471 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.383 0.089 RESID 2 (P): C 175.867 175.867 176.306 -0.439 RESID 2 (P): CA 62.840 62.840 62.086 0.754 RESID 2 (P): CB 32.313 32.313 32.263 0.050 RESID 3 (K): N 124.698 124.698 122.799 1.899 RESID 3 (K): HA 4.607 4.607 4.588 0.019 RESID 3 (K): CA 53.607 53.607 54.671 -1.064 RESID 3 (K): CB 31.587 31.587 32.261 -0.674 RESID 3 (K): H 8.933 8.933 8.924 0.009 RESID 4 (P): HA 3.941 3.941 4.229 -0.288 RESID 4 (P): C 177.504 177.504 177.283 0.221 RESID 4 (P): CA 64.512 64.512 64.074 0.438 RESID 4 (P): CB 31.670 31.670 30.582 1.088 RESID 5 (G): N 113.652 113.652 113.655 -0.003 RESID 5 (G): C 174.146 174.146 173.773 0.373 RESID 5 (G): CA 45.072 45.072 44.701 0.371 RESID 5 (G): H 9.014 9.014 8.214 0.800 RESID 6 (D): N 121.766 121.766 121.719 0.047 RESID 6 (D): HA 4.671 4.671 4.930 -0.259 RESID 6 (D): C 175.762 175.762 175.176 0.586 RESID 6 (D): CA 54.899 54.899 54.208 0.691 RESID 6 (D): CB 41.406 41.406 42.877 -1.471 RESID 6 (D): H 8.489 8.489 8.237 0.252 RESID 7 (I): N 121.794 121.794 122.284 -0.490 RESID 7 (I): HA 5.333 5.333 4.596 0.737 RESID 7 (I): C 176.854 176.854 175.612 1.242 RESID 7 (I): CA 59.632 59.632 60.234 -0.602 RESID 7 (I): CB 38.215 38.215 39.422 -1.206 RESID 7 (I): H 8.368 8.368 8.532 -0.164 RESID 8 (F): N 125.873 125.873 123.940 1.933 RESID 8 (F): HA 5.064 5.064 4.983 0.081 RESID 8 (F): C 171.167 171.167 173.285 -2.118 RESID 8 (F): CA 55.550 55.550 55.701 -0.151 RESID 8 (F): CB 41.333 41.333 41.139 0.194 RESID 8 (F): H 9.498 9.498 8.419 1.079 RESID 9 (E): N 119.065 119.065 120.026 -0.961 RESID 9 (E): HA 5.215 5.215 4.997 0.218 RESID 9 (E): C 176.019 176.019 176.110 -0.091 RESID 9 (E): CA 53.989 53.989 55.220 -1.231 RESID 9 (E): CB 33.411 33.411 31.933 1.478 RESID 9 (E): H 8.502 8.502 8.493 0.009 RESID 10 (V): N 120.078 120.078 123.889 -3.811 RESID 10 (V): HA 4.135 4.135 4.388 -0.253 RESID 10 (V): C 173.177 173.177 174.700 -1.523 RESID 10 (V): CA 61.113 61.113 61.435 -0.322 RESID 10 (V): CB 36.781 36.781 34.124 2.657 RESID 10 (V): H 8.581 8.581 9.221 -0.640 RESID 11 (E): N 126.482 126.482 127.649 -1.167 RESID 11 (E): HA 4.999 4.999 5.082 -0.083 RESID 11 (E): C 174.618 174.618 175.295 -0.677 RESID 11 (E): CA 54.814 54.814 55.082 -0.268 RESID 11 (E): CB 31.008 31.008 30.488 0.520 RESID 11 (E): H 7.810 7.810 8.620 -0.810 RESID 12 (L): N 126.093 126.093 127.015 -0.922 RESID 12 (L): HA 4.654 4.654 4.656 -0.002 RESID 12 (L): C 174.013 174.013 175.091 -1.078 RESID 12 (L): CA 53.174 53.174 52.967 0.207 RESID 12 (L): CB 45.866 45.866 43.955 1.911 RESID 12 (L): H 8.888 8.888 8.440 0.448 RESID 13 (A): N 126.137 126.137 128.522 -2.385 RESID 13 (A): HA 5.101 5.101 4.657 0.444 RESID 13 (A): C 177.290 177.290 177.828 -0.538 RESID 13 (A): CA 49.883 49.883 51.180 -1.297 RESID 13 (A): CB 19.409 19.409 20.271 -0.862 RESID 13 (A): H 8.494 8.494 8.668 -0.174 RESID 14 (K): N 120.270 120.270 125.848 -5.578 RESID 14 (K): HA 3.798 3.798 4.215 -0.417 RESID 14 (K): C 176.313 176.313 176.413 -0.100 RESID 14 (K): CA 57.798 57.798 54.907 2.891 RESID 14 (K): CB 33.913 33.913 30.723 3.190 RESID 14 (K): H 8.486 8.486 8.673 -0.187 RESID 15 (N): N 117.746 117.746 118.046 -0.300 RESID 15 (N): HA 4.824 4.824 4.402 0.422 RESID 15 (N): CA 52.779 52.779 55.626 -2.847 RESID 15 (N): CB 40.122 40.122 38.627 1.495 RESID 15 (N): H 8.139 8.139 7.956 0.183 RESID 16 (D): HA 4.301 4.301 4.464 -0.163 RESID 16 (D): C 175.367 175.367 176.342 -0.975 RESID 16 (D): CA 55.452 55.452 56.499 -1.047 RESID 16 (D): CB 39.456 39.456 41.217 -1.761 RESID 17 (N): N 111.793 111.793 113.653 -1.860 RESID 17 (N): HA 4.380 4.380 4.661 -0.281 RESID 17 (N): C 174.599 174.599 173.912 0.687 RESID 17 (N): CA 53.793 53.793 53.434 0.359 RESID 17 (N): CB 38.716 38.716 38.847 -0.131 RESID 17 (N): H 8.698 8.698 8.520 0.178 RESID 18 (S): N 112.321 112.321 116.874 -4.553 RESID 18 (S): HA 4.827 4.827 4.637 0.190 RESID 18 (S): CA 56.795 56.795 57.398 -0.603 RESID 18 (S): CB 64.855 64.855 64.413 0.442 RESID 18 (S): H 7.989 7.989 8.384 -0.395 RESID 19 (L): N 127.097 127.097 123.844 3.253 RESID 19 (L): HA 4.166 4.166 4.218 -0.053 RESID 19 (L): C 177.329 177.329 178.035 -0.706 RESID 19 (L): CA 56.513 56.513 56.977 -0.465 RESID 19 (L): CB 43.319 43.319 42.002 1.317 RESID 19 (L): H 9.247 9.247 8.662 0.585 RESID 20 (G): N 104.340 104.340 104.140 0.200 RESID 20 (G): C 175.984 175.984 173.739 2.245 RESID 20 (G): CA 46.799 46.799 45.033 1.766 RESID 20 (G): H 8.664 8.664 8.326 0.338 RESID 21 (I): N 115.279 115.279 117.580 -2.301 RESID 21 (I): HA 4.996 4.996 5.220 -0.224 RESID 21 (I): C 175.972 175.972 175.118 0.854 RESID 21 (I): CA 59.781 59.781 59.510 0.271 RESID 21 (I): CB 42.622 42.622 41.755 0.867 RESID 21 (I): H 7.614 7.614 7.708 -0.094 RESID 22 (C): N 122.210 122.210 120.671 1.539 RESID 22 (C): HA 5.271 5.271 5.103 0.168 RESID 22 (C): C 175.904 175.904 172.970 2.934 RESID 22 (C): CA 51.945 51.945 57.398 -5.453 RESID 22 (C): CB 35.192 35.192 30.863 4.329 RESID 22 (C): H 8.506 8.506 8.510 -0.004 RESID 23 (V): N 117.739 117.739 115.542 2.197 RESID 23 (V): HA 5.467 5.467 5.302 0.165 RESID 23 (V): C 173.821 173.821 174.155 -0.334 RESID 23 (V): CA 59.820 59.820 60.009 -0.189 RESID 23 (V): CB 35.755 35.755 35.533 0.222 RESID 23 (V): H 9.203 9.203 8.448 0.755 RESID 24 (T): N 114.753 114.753 114.244 0.509 RESID 24 (T): HA 4.649 4.649 4.766 -0.117 RESID 24 (T): C 171.786 171.786 172.993 -1.207 RESID 24 (T): CA 59.529 59.529 59.508 0.021 RESID 24 (T): CB 70.563 70.563 70.239 0.324 RESID 24 (T): H 9.237 9.237 8.685 0.552 RESID 25 (G): N 111.927 111.927 109.350 2.577 RESID 25 (G): C 174.099 174.099 172.655 1.444 RESID 25 (G): CA 44.612 44.612 44.928 -0.316 RESID 25 (G): H 8.291 8.291 8.607 -0.316 RESID 26 (G): N 107.140 107.140 107.071 0.069 RESID 26 (G): C 176.180 176.180 175.322 0.858 RESID 26 (G): CA 43.803 43.803 45.271 -1.468 RESID 26 (G): H 7.545 7.545 8.262 -0.717 RESID 27 (V): N 116.837 116.837 122.181 -5.344 RESID 27 (V): HA 4.126 4.126 4.029 0.097 RESID 27 (V): C 175.764 175.764 175.811 -0.047 RESID 27 (V): CA 63.795 63.795 62.275 1.520 RESID 27 (V): CB 31.983 31.983 30.673 1.310 RESID 27 (V): H 8.091 8.091 8.402 -0.311 RESID 28 (N): N 117.997 117.997 117.041 0.956 RESID 28 (N): HA 4.809 4.809 4.429 0.380 RESID 28 (N): C 174.860 174.860 174.338 0.522 RESID 28 (N): CA 53.455 53.455 53.713 -0.258 RESID 28 (N): CB 37.747 37.747 37.295 0.452 RESID 28 (N): H 8.795 8.795 8.157 0.638 RESID 29 (T): N 111.381 111.381 113.631 -2.250 RESID 29 (T): HA 4.689 4.689 4.547 0.142 RESID 29 (T): CA 61.526 61.526 59.914 1.612 RESID 29 (T): CB 70.889 70.889 69.780 1.109 RESID 29 (T): H 7.858 7.858 8.114 -0.256 RESID 30 (S): N 114.070 114.070 115.848 -1.778 RESID 30 (S): HA 4.535 4.535 4.224 0.311 RESID 30 (S): C 174.879 174.879 174.671 0.208 RESID 30 (S): CA 58.380 58.380 60.174 -1.794 RESID 30 (S): CB 63.532 63.532 63.300 0.232 RESID 30 (S): H 8.433 8.433 8.657 -0.224 RESID 31 (V): N 118.337 118.337 116.532 1.805 RESID 31 (V): HA 4.091 4.091 4.112 -0.021 RESID 31 (V): C 176.528 176.528 176.874 -0.346 RESID 31 (V): CA 62.145 62.145 61.782 0.363 RESID 31 (V): CB 32.500 32.500 32.722 -0.222 RESID 31 (V): H 7.588 7.588 7.593 -0.005 RESID 32 (R): N 124.670 124.670 127.613 -2.943 RESID 32 (R): HA 4.011 4.011 3.959 0.052 RESID 32 (R): CA 57.972 57.972 58.672 -0.700 RESID 32 (R): CB 29.575 29.575 30.256 -0.681 RESID 32 (R): H 8.511 8.511 8.577 -0.066 RESID 33 (H): HA 4.573 4.573 4.580 -0.007 RESID 33 (H): C 175.064 175.064 175.498 -0.434 RESID 33 (H): CA 56.831 56.831 56.343 0.488 RESID 33 (H): CB 29.118 29.118 29.056 0.062 RESID 34 (G): N 109.531 109.531 107.016 2.515 RESID 34 (G): C 174.582 174.582 174.772 -0.190 RESID 34 (G): CA 46.581 46.581 46.021 0.560 RESID 34 (G): H 8.471 8.471 7.629 0.842 RESID 35 (G): N 105.151 105.151 107.559 -2.408 RESID 35 (G): C 170.505 170.505 174.131 -3.626 RESID 35 (G): CA 44.577 44.577 43.900 0.677 RESID 35 (G): H 7.833 7.833 7.926 -0.093 RESID 36 (I): N 119.676 119.676 121.339 -1.663 RESID 36 (I): HA 4.712 4.712 4.443 0.269 RESID 36 (I): C 174.641 174.641 175.194 -0.553 RESID 36 (I): CA 57.084 57.084 59.056 -1.972 RESID 36 (I): CB 35.732 35.732 35.865 -0.133 RESID 36 (I): H 8.350 8.350 7.902 0.448 RESID 37 (Y): N 123.307 123.307 127.827 -4.520 RESID 37 (Y): HA 5.307 5.307 4.845 0.462 RESID 37 (Y): C 176.165 176.165 175.886 0.279 RESID 37 (Y): CA 55.847 55.847 57.096 -1.249 RESID 37 (Y): CB 42.329 42.329 40.951 1.378 RESID 37 (Y): H 8.892 8.892 9.035 -0.143 RESID 38 (V): N 120.580 120.580 121.767 -1.187 RESID 38 (V): HA 3.736 3.736 4.046 -0.310 RESID 38 (V): C 175.983 175.983 176.068 -0.085 RESID 38 (V): CA 64.670 64.670 64.376 0.294 RESID 38 (V): CB 31.528 31.528 31.573 -0.045 RESID 38 (V): H 9.365 9.365 9.217 0.148 RESID 39 (K): N 133.297 133.297 128.572 4.725 RESID 39 (K): HA 4.385 4.385 4.436 -0.051 RESID 39 (K): C 174.520 174.520 175.685 -1.165 RESID 39 (K): CA 56.509 56.509 55.942 0.567 RESID 39 (K): CB 34.634 34.634 35.147 -0.513 RESID 39 (K): H 9.560 9.560 8.574 0.986 RESID 40 (A): N 118.155 118.155 122.277 -4.122 RESID 40 (A): HA 4.505 4.505 4.607 -0.102 RESID 40 (A): C 174.639 174.639 175.067 -0.428 RESID 40 (A): CA 51.795 51.795 51.527 0.268 RESID 40 (A): CB 22.480 22.480 21.779 0.701 RESID 40 (A): H 7.498 7.498 7.598 -0.100 RESID 41 (V): N 121.634 121.634 121.325 0.309 RESID 41 (V): HA 4.409 4.409 4.687 -0.278 RESID 41 (V): C 175.829 175.829 175.492 0.337 RESID 41 (V): CA 61.304 61.304 61.182 0.122 RESID 41 (V): CB 32.195 32.195 34.325 -2.130 RESID 41 (V): H 8.634 8.634 8.298 0.336 RESID 42 (I): N 128.094 128.094 128.745 -0.651 RESID 42 (I): HA 4.146 4.146 4.288 -0.142 RESID 42 (I): CA 58.646 58.646 59.172 -0.526 RESID 42 (I): CB 38.005 38.005 38.306 -0.301 RESID 42 (I): H 7.944 7.944 8.815 -0.871 RESID 43 (P): HA 4.451 4.451 4.391 0.060 RESID 43 (P): C 177.234 177.234 176.876 0.358 RESID 43 (P): CA 64.197 64.197 63.416 0.781 RESID 43 (P): CB 31.845 31.845 31.173 0.672 RESID 44 (Q): N 116.825 116.825 118.669 -1.844 RESID 44 (Q): HA 3.849 3.849 3.956 -0.107 RESID 44 (Q): C 175.752 175.752 175.002 0.750 RESID 44 (Q): CA 58.132 58.132 56.699 1.433 RESID 44 (Q): CB 26.474 26.474 27.822 -1.348 RESID 44 (Q): H 9.345 9.345 9.417 -0.072 RESID 45 (G): N 106.186 106.186 105.248 0.938 RESID 45 (G): C 174.374 174.374 173.833 0.541 RESID 45 (G): CA 44.724 44.724 44.322 0.402 RESID 45 (G): H 7.887 7.887 7.947 -0.060 RESID 46 (A): N 120.843 120.843 123.646 -2.803 RESID 46 (A): HA 4.059 4.059 3.986 0.073 RESID 46 (A): C 180.628 180.628 179.284 1.344 RESID 46 (A): CA 55.035 55.035 55.206 -0.171 RESID 46 (A): CB 18.622 18.622 18.798 -0.176 RESID 46 (A): H 8.907 8.907 8.239 0.668 RESID 47 (A): N 118.721 118.721 121.165 -2.444 RESID 47 (A): HA 4.071 4.071 3.933 0.138 RESID 47 (A): C 180.589 180.589 179.406 1.183 RESID 47 (A): CA 54.846 54.846 55.395 -0.549 RESID 47 (A): CB 18.769 18.769 17.774 0.995 RESID 47 (A): H 7.856 7.856 7.738 0.118 RESID 48 (E): N 124.373 124.373 119.135 5.238 RESID 48 (E): HA 3.809 3.809 3.971 -0.162 RESID 48 (E): C 178.120 178.120 179.009 -0.889 RESID 48 (E): CA 59.857 59.857 59.149 0.708 RESID 48 (E): CB 29.619 29.619 29.469 0.150 RESID 48 (E): H 9.195 9.195 8.659 0.536 RESID 49 (S): N 113.220 113.220 114.277 -1.057 RESID 49 (S): HA 4.099 4.099 4.199 -0.100 RESID 49 (S): C 175.707 175.707 176.492 -0.785 RESID 49 (S): CA 61.168 61.168 60.676 0.492 RESID 49 (S): CB 62.775 62.775 63.326 -0.551 RESID 49 (S): H 8.020 8.020 7.998 0.022 RESID 50 (D): N 120.022 120.022 119.975 0.047 RESID 50 (D): HA 4.380 4.380 4.478 -0.098 RESID 50 (D): C 177.650 177.650 177.624 0.026 RESID 50 (D): CA 57.197 57.197 55.520 1.677 RESID 50 (D): CB 44.235 44.235 41.587 2.647 RESID 50 (D): H 7.579 7.579 7.875 -0.296 RESID 51 (G): N 102.979 102.979 106.456 -3.477 RESID 51 (G): C 175.026 175.026 175.330 -0.304 RESID 51 (G): CA 46.346 46.346 45.461 0.885 RESID 51 (G): H 7.364 7.364 8.354 -0.990 RESID 52 (R): N 117.501 117.501 122.152 -4.651 RESID 52 (R): HA 4.308 4.308 4.297 0.011 RESID 52 (R): C 175.898 175.898 176.515 -0.617 RESID 52 (R): CA 57.904 57.904 57.361 0.543 RESID 52 (R): CB 32.999 32.999 30.914 2.085 RESID 52 (R): H 7.958 7.958 7.779 0.179 RESID 53 (I): N 120.028 120.028 119.466 0.562 RESID 53 (I): HA 4.232 4.232 4.167 0.065 RESID 53 (I): C 173.773 173.773 174.287 -0.514 RESID 53 (I): CA 61.429 61.429 60.995 0.434 RESID 53 (I): CB 39.699 39.699 37.897 1.802 RESID 53 (I): H 8.223 8.223 7.969 0.254 RESID 54 (H): N 123.681 123.681 127.900 -4.219 RESID 54 (H): HA 4.801 4.801 4.837 -0.036 RESID 54 (H): C 173.826 173.826 174.202 -0.376 RESID 54 (H): CA 54.885 54.885 54.341 0.544 RESID 54 (H): CB 33.499 33.499 34.028 -0.529 RESID 54 (H): H 9.073 9.073 9.532 -0.459 RESID 55 (K): N 120.814 120.814 120.552 0.262 RESID 55 (K): HA 3.610 3.610 3.987 -0.377 RESID 55 (K): C 177.014 177.014 177.182 -0.168 RESID 55 (K): CA 58.433 58.433 58.029 0.404 RESID 55 (K): CB 32.360 32.360 32.222 0.138 RESID 55 (K): H 8.715 8.715 7.868 0.847 RESID 56 (G): N 114.423 114.423 115.629 -1.206 RESID 56 (G): C 174.469 174.469 174.508 -0.039 RESID 56 (G): CA 44.838 44.838 45.143 -0.305 RESID 56 (G): H 9.128 9.128 8.748 0.380 RESID 57 (D): N 121.735 121.735 124.095 -2.360 RESID 57 (D): HA 4.883 4.883 4.816 0.067 RESID 57 (D): C 174.808 174.808 175.029 -0.221 RESID 57 (D): CA 55.827 55.827 55.901 -0.074 RESID 57 (D): CB 41.055 41.055 42.092 -1.037 RESID 57 (D): H 8.033 8.033 7.849 0.184 RESID 58 (R): N 123.530 123.530 116.899 6.631 RESID 58 (R): HA 4.638 4.638 4.886 -0.248 RESID 58 (R): C 175.641 175.641 174.809 0.832 RESID 58 (R): CA 54.700 54.700 54.377 0.323 RESID 58 (R): CB 33.631 33.631 32.020 1.611 RESID 58 (R): H 9.097 9.097 8.490 0.607 RESID 59 (V): N 126.202 126.202 120.621 5.581 RESID 59 (V): HA 3.905 3.905 4.439 -0.534 RESID 59 (V): C 174.515 174.515 175.291 -0.776 RESID 59 (V): CA 62.152 62.152 61.387 0.765 RESID 59 (V): CB 31.074 31.074 33.192 -2.118 RESID 59 (V): H 8.898 8.898 8.609 0.289 RESID 60 (L): N 127.209 127.209 121.120 6.089 RESID 60 (L): HA 4.320 4.320 4.856 -0.536 RESID 60 (L): C 178.352 178.352 176.147 2.205 RESID 60 (L): CA 56.161 56.161 55.047 1.114 RESID 60 (L): CB 42.625 42.625 43.167 -0.542 RESID 60 (L): H 9.193 9.193 8.755 0.438 RESID 61 (A): N 118.965 118.965 119.708 -0.743 RESID 61 (A): HA 4.939 4.939 5.357 -0.418 RESID 61 (A): C 175.332 175.332 175.446 -0.114 RESID 61 (A): CA 52.292 52.292 50.146 2.146 RESID 61 (A): CB 22.086 22.086 22.810 -0.724 RESID 61 (A): H 7.759 7.759 7.451 0.308 RESID 62 (V): N 119.695 119.695 119.127 0.568 RESID 62 (V): HA 4.484 4.484 4.558 -0.074 RESID 62 (V): C 175.538 175.538 175.932 -0.394 RESID 62 (V): CA 60.537 60.537 61.438 -0.901 RESID 62 (V): CB 33.961 33.961 33.948 0.013 RESID 62 (V): H 8.218 8.218 7.935 0.283 RESID 63 (N): N 128.940 128.940 128.064 0.876 RESID 63 (N): HA 4.571 4.571 4.360 0.211 RESID 63 (N): C 175.155 175.155 175.577 -0.422 RESID 63 (N): CA 54.459 54.459 54.307 0.152 RESID 63 (N): CB 36.919 36.919 38.178 -1.259 RESID 63 (N): H 10.387 10.387 9.400 0.987 RESID 64 (G): N 103.432 103.432 102.070 1.362 RESID 64 (G): C 173.902 173.902 174.109 -0.207 RESID 64 (G): CA 45.197 45.197 45.067 0.130 RESID 64 (G): H 9.094 9.094 8.576 0.518 RESID 65 (V): N 123.418 123.418 121.862 1.556 RESID 65 (V): HA 3.976 3.976 4.129 -0.153 RESID 65 (V): C 175.675 175.675 175.440 0.235 RESID 65 (V): CA 62.062 62.062 61.500 0.562 RESID 65 (V): CB 31.829 31.829 32.677 -0.848 RESID 65 (V): H 7.948 7.948 7.700 0.248 RESID 66 (S): N 121.122 121.122 124.290 -3.168 RESID 66 (S): HA 4.365 4.365 4.426 -0.061 RESID 66 (S): C 176.402 176.402 174.180 2.222 RESID 66 (S): CA 58.310 58.310 58.984 -0.674 RESID 66 (S): CB 63.651 63.651 63.169 0.482 RESID 66 (S): H 8.671 8.671 8.756 -0.085 RESID 67 (L): N 125.351 125.351 125.742 -0.391 RESID 67 (L): HA 4.440 4.440 4.334 0.106 RESID 67 (L): C 176.359 176.359 177.126 -0.767 RESID 67 (L): CA 53.867 53.867 54.572 -0.705 RESID 67 (L): CB 40.981 40.981 41.319 -0.338 RESID 67 (L): H 8.205 8.205 7.943 0.262 RESID 68 (E): N 123.211 123.211 118.490 4.721 RESID 68 (E): HA 4.046 4.046 4.116 -0.070 RESID 68 (E): C 177.820 177.820 177.785 0.035 RESID 68 (E): CA 58.535 58.535 58.232 0.303 RESID 68 (E): CB 29.080 29.080 29.340 -0.261 RESID 68 (E): H 8.300 8.300 7.983 0.317 RESID 69 (G): N 115.507 115.507 111.375 4.132 RESID 69 (G): C 173.652 173.652 174.439 -0.787 RESID 69 (G): CA 45.347 45.347 45.008 0.339 RESID 69 (G): H 8.945 8.945 8.950 -0.005 RESID 70 (A): N 122.308 122.308 124.512 -2.204 RESID 70 (A): HA 4.490 4.490 4.447 0.043 RESID 70 (A): C 179.583 179.583 176.349 3.234 RESID 70 (A): CA 52.484 52.484 51.995 0.489 RESID 70 (A): CB 19.588 19.588 19.859 -0.271 RESID 70 (A): H 7.882 7.882 7.600 0.282 RESID 71 (T): N 111.173 111.173 110.899 0.274 RESID 71 (T): HA 4.526 4.526 4.394 0.132 RESID 71 (T): C 174.660 174.660 175.586 -0.926 RESID 71 (T): CA 60.732 60.732 60.661 0.071 RESID 71 (T): CB 71.196 71.196 70.665 0.531 RESID 71 (T): H 8.185 8.185 8.049 0.136 RESID 72 (H): N 121.107 121.107 119.440 1.667 RESID 72 (H): HA 4.001 4.001 4.328 -0.327 RESID 72 (H): C 176.702 176.702 177.015 -0.313 RESID 72 (H): CA 61.452 61.452 59.389 2.063 RESID 72 (H): CB 30.309 30.309 29.256 1.053 RESID 72 (H): H 9.077 9.077 8.814 0.263 RESID 73 (K): N 116.672 116.672 117.633 -0.961 RESID 73 (K): HA 3.756 3.756 3.899 -0.143 RESID 73 (K): C 178.603 178.603 178.626 -0.023 RESID 73 (K): CA 60.022 60.022 58.835 1.187 RESID 73 (K): CB 32.460 32.460 30.817 1.643 RESID 73 (K): H 8.473 8.473 7.653 0.820 RESID 74 (Q): N 116.558 116.558 120.907 -4.349 RESID 74 (Q): HA 3.932 3.932 4.046 -0.114 RESID 74 (Q): C 179.891 179.891 178.046 1.845 RESID 74 (Q): CA 58.571 58.571 58.385 0.187 RESID 74 (Q): CB 28.325 28.325 28.056 0.269 RESID 74 (Q): H 7.568 7.568 7.533 0.035 RESID 75 (A): N 123.337 123.337 121.591 1.746 RESID 75 (A): HA 3.794 3.794 4.081 -0.287 RESID 75 (A): C 178.309 178.309 178.935 -0.626 RESID 75 (A): CA 55.668 55.668 55.247 0.421 RESID 75 (A): CB 19.368 19.368 18.137 1.231 RESID 75 (A): H 8.320 8.320 7.711 0.609 RESID 76 (V): N 118.172 118.172 118.954 -0.782 RESID 76 (V): HA 3.187 3.187 3.713 -0.526 RESID 76 (V): C 179.705 179.705 177.594 2.111 RESID 76 (V): CA 67.152 67.152 66.075 1.077 RESID 76 (V): CB 31.175 31.175 31.562 -0.387 RESID 76 (V): H 8.122 8.122 7.206 0.916 RESID 77 (C): N 116.979 116.979 117.948 -0.969 RESID 77 (C): HA 4.201 4.201 4.072 0.129 RESID 77 (C): C 177.004 177.004 177.628 -0.624 RESID 77 (C): CA 61.892 61.892 63.044 -1.152 RESID 77 (C): CB 36.543 36.543 25.407 11.136 RESID 77 (C): H 8.327 8.327 8.456 -0.129 RESID 78 (T): N 117.521 117.521 116.773 0.748 RESID 78 (T): HA 3.867 3.867 4.054 -0.187 RESID 78 (T): C 176.306 176.306 176.585 -0.279 RESID 78 (T): CA 67.197 67.197 66.459 0.738 RESID 78 (T): CB 68.145 68.145 68.590 -0.445 RESID 78 (T): H 8.259 8.259 7.876 0.383 RESID 79 (L): N 119.714 119.714 122.444 -2.730 RESID 79 (L): HA 3.836 3.836 3.861 -0.025 RESID 79 (L): CA 57.950 57.950 58.291 -0.341 RESID 79 (L): CB 41.628 41.628 41.160 0.468 RESID 79 (L): H 7.748 7.748 7.579 0.169 RESID 80 (R): N 119.613 119.613 116.310 3.303 RESID 80 (R): HA 4.115 4.115 3.951 0.164 RESID 80 (R): C 177.905 177.905 178.137 -0.232 RESID 80 (R): CA 58.462 58.462 59.441 -0.979 RESID 80 (R): CB 30.770 30.770 29.819 0.951 RESID 80 (R): H 7.944 7.944 7.906 0.038 RESID 81 (N): N 119.257 119.257 115.093 4.164 RESID 81 (N): HA 4.961 4.961 4.798 0.163 RESID 81 (N): C 175.030 175.030 175.427 -0.397 RESID 81 (N): CA 52.806 52.806 53.173 -0.367 RESID 81 (N): CB 37.454 37.454 39.198 -1.744 RESID 81 (N): H 7.843 7.843 7.684 0.159 RESID 82 (T): N 109.817 109.817 114.372 -4.555 RESID 82 (T): HA 4.391 4.391 4.468 -0.077 RESID 82 (T): C 175.114 175.114 175.566 -0.452 RESID 82 (T): CA 60.155 60.155 62.151 -1.996 RESID 82 (T): CB 72.327 72.327 69.876 2.451 RESID 82 (T): H 7.514 7.514 7.719 -0.205 RESID 83 (G): N 109.536 109.536 107.596 1.940 RESID 83 (G): C 173.492 173.492 175.109 -1.617 RESID 83 (G): CA 44.126 44.126 44.407 -0.282 RESID 83 (G): H 8.406 8.406 8.458 -0.052 RESID 84 (Q): N 117.293 117.293 118.227 -0.934 RESID 84 (Q): HA 3.968 3.968 4.210 -0.242 RESID 84 (Q): C 175.351 175.351 175.612 -0.261 RESID 84 (Q): CA 58.512 58.512 57.969 0.543 RESID 84 (Q): CB 29.023 29.023 28.732 0.291 RESID 84 (Q): H 8.218 8.218 8.532 -0.314 RESID 85 (V): N 116.238 116.238 120.065 -3.827 RESID 85 (V): HA 4.692 4.692 4.682 0.010 RESID 85 (V): C 175.864 175.864 175.733 0.131 RESID 85 (V): CA 61.342 61.342 61.269 0.073 RESID 85 (V): CB 33.374 33.374 33.615 -0.241 RESID 85 (V): H 7.715 7.715 7.700 0.015 RESID 86 (V): N 128.273 128.273 126.388 1.885 RESID 86 (V): HA 4.524 4.524 4.487 0.037 RESID 86 (V): C 173.320 173.320 174.852 -1.532 RESID 86 (V): CA 60.786 60.786 60.700 0.086 RESID 86 (V): CB 35.105 35.105 35.551 -0.446 RESID 86 (V): H 9.034 9.034 8.705 0.329 RESID 87 (H): N 126.224 126.224 125.137 1.087 RESID 87 (H): HA 5.037 5.037 5.018 0.019 RESID 87 (H): C 174.442 174.442 174.415 0.027 RESID 87 (H): CA 55.758 55.758 55.220 0.538 RESID 87 (H): CB 31.501 31.501 30.550 0.951 RESID 87 (H): H 8.761 8.761 8.827 -0.066 RESID 88 (L): N 126.604 126.604 125.499 1.105 RESID 88 (L): HA 4.969 4.969 4.767 0.202 RESID 88 (L): C 173.306 173.306 174.675 -1.369 RESID 88 (L): CA 53.649 53.649 53.704 -0.055 RESID 88 (L): CB 45.288 45.288 44.691 0.597 RESID 88 (L): H 9.045 9.045 9.262 -0.217 RESID 89 (L): N 124.501 124.501 125.196 -0.695 RESID 89 (L): HA 4.721 4.721 4.939 -0.218 RESID 89 (L): C 175.180 175.180 174.423 0.757 RESID 89 (L): CA 53.738 53.738 53.502 0.236 RESID 89 (L): CB 45.366 45.366 44.500 0.866 RESID 89 (L): H 7.977 7.977 8.645 -0.668 RESID 90 (L): N 127.520 127.520 126.065 1.455 RESID 90 (L): HA 5.289 5.289 4.620 0.669 RESID 90 (L): C 173.616 173.616 174.176 -0.560 RESID 90 (L): CA 54.155 54.155 53.795 0.360 RESID 90 (L): CB 46.020 46.020 46.604 -0.584 RESID 90 (L): H 8.896 8.896 8.621 0.275 RESID 91 (E): N 118.964 118.964 120.325 -1.361 RESID 91 (E): HA 5.086 5.086 4.821 0.265 RESID 91 (E): C 176.652 176.652 175.442 1.210 RESID 91 (E): CA 53.818 53.818 54.180 -0.362 RESID 91 (E): CB 33.906 33.906 33.134 0.772 RESID 91 (E): H 8.825 8.825 8.039 0.786 RESID 92 (K): N 128.805 128.805 125.994 2.811 RESID 92 (K): HA 4.369 4.369 4.299 0.070 RESID 92 (K): C 178.011 178.011 176.330 1.681 RESID 92 (K): CA 56.340 56.340 57.399 -1.059 RESID 92 (K): CB 32.069 32.069 33.174 -1.105 RESID 92 (K): H 9.333 9.333 8.848 0.485 RESID 93 (G): N 117.774 117.774 111.792 5.982 RESID 93 (G): C 173.157 173.157 172.539 0.618 RESID 93 (G): CA 45.175 45.175 44.795 0.380 RESID 93 (G): H 9.735 9.735 8.622 1.113 RESID 94 (Q): N 116.912 116.912 118.486 -1.574 RESID 94 (Q): HA 4.264 4.264 4.508 -0.244 RESID 94 (Q): C 175.955 175.955 175.614 0.341 RESID 94 (Q): CA 55.501 55.501 55.325 0.176 RESID 94 (Q): CB 29.718 29.718 29.388 0.330 RESID 94 (Q): H 8.243 8.243 7.981 0.262 RESID 95 (S): N 118.157 118.157 120.425 -2.268 RESID 95 (S): HA 4.662 4.662 4.821 -0.159 RESID 95 (S): CA 56.615 56.615 55.743 0.872 RESID 95 (S): CB 63.203 63.203 63.449 -0.246 RESID 95 (S): H 8.396 8.396 8.548 -0.152 RESID 96 (P): HA 4.477 4.477 4.663 -0.186 RESID 96 (P): C 176.303 176.303 175.715 0.588 RESID 96 (P): CA 63.514 63.514 62.654 0.860 RESID 96 (P): CB 31.929 31.929 30.278 1.651 N HA C CA CB H RESID 3 (K): 1.899 0.019 ----- -1.064 -0.674 0.009 RESID 4 (P): ----- -0.288 0.221 0.438 1.088 ----- RESID 5 (G): -0.003 ----- 0.373 0.371 ----- 0.800 RESID 6 (D): 0.047 -0.259 0.586 0.691 -1.471 0.252 RESID 7 (I): -0.490 0.737 1.242 -0.602 -1.206 -0.164 RESID 8 (F): 1.933 0.081 -2.118 -0.151 0.194 1.079 RESID 9 (E): -0.961 0.218 -0.091 -1.231 1.478 0.009 RESID 10 (V): -3.811 -0.253 -1.523 -0.322 2.657 -0.640 RESID 11 (E): -1.167 -0.083 -0.677 -0.268 0.520 -0.810 RESID 12 (L): -0.922 -0.002 -1.078 0.207 1.911 0.448 RESID 13 (A): -2.385 0.444 -0.538 -1.297 -0.862 -0.174 RESID 14 (K): -5.578 -0.417 -0.100 2.891 3.190 -0.187 RESID 15 (N): -0.300 0.422 ----- -2.847 1.495 0.183 RESID 16 (D): ----- -0.163 -0.975 -1.047 -1.761 ----- RESID 17 (N): -1.860 -0.281 0.687 0.359 -0.131 0.178 RESID 18 (S): -4.553 0.190 ----- -0.603 0.442 -0.395 RESID 19 (L): 3.253 -0.053 -0.706 -0.465 1.317 0.585 RESID 20 (G): 0.200 ----- 2.245 1.766 ----- 0.338 RESID 21 (I): -2.301 -0.224 0.854 0.271 0.867 -0.094 RESID 22 (C): 1.539 0.168 2.934 -5.453 4.329 -0.004 RESID 23 (V): 2.197 0.165 -0.334 -0.189 0.222 0.755 RESID 24 (T): 0.509 -0.117 -1.207 0.021 0.324 0.552 RESID 25 (G): 2.577 ----- 1.444 -0.316 ----- -0.316 RESID 26 (G): 0.069 ----- 0.858 -1.468 ----- -0.717 RESID 27 (V): -5.344 0.097 -0.047 1.520 1.310 -0.311 RESID 28 (N): 0.956 0.380 0.522 -0.258 0.452 0.638 RESID 29 (T): -2.250 0.142 ----- 1.612 1.109 -0.256 RESID 30 (S): -1.778 0.311 0.208 -1.794 0.232 -0.224 RESID 31 (V): 1.805 -0.021 -0.346 0.363 -0.222 -0.005 RESID 32 (R): -2.943 0.052 ----- -0.700 -0.681 -0.066 RESID 33 (H): ----- -0.007 -0.434 0.488 0.062 ----- RESID 34 (G): 2.515 ----- -0.190 0.560 ----- 0.842 RESID 35 (G): -2.408 ----- -3.626 0.677 ----- -0.093 RESID 36 (I): -1.663 0.269 -0.553 -1.972 -0.133 0.448 RESID 37 (Y): -4.520 0.462 0.279 -1.249 1.378 -0.143 RESID 38 (V): -1.187 -0.310 -0.085 0.294 -0.045 0.148 RESID 39 (K): 4.725 -0.051 -1.165 0.567 -0.513 0.986 RESID 40 (A): -4.122 -0.102 -0.428 0.268 0.701 -0.100 RESID 41 (V): 0.309 -0.278 0.337 0.122 -2.130 0.336 RESID 42 (I): -0.651 -0.142 ----- -0.526 -0.301 -0.871 RESID 43 (P): ----- 0.060 0.358 0.781 0.672 ----- RESID 44 (Q): -1.844 -0.107 0.750 1.433 -1.348 -0.072 RESID 45 (G): 0.938 ----- 0.541 0.402 ----- -0.060 RESID 46 (A): -2.803 0.073 1.344 -0.171 -0.176 0.668 RESID 47 (A): -2.444 0.138 1.183 -0.549 0.995 0.118 RESID 48 (E): 5.238 -0.162 -0.889 0.708 0.150 0.536 RESID 49 (S): -1.057 -0.100 -0.785 0.492 -0.551 0.022 RESID 50 (D): 0.047 -0.098 0.026 1.677 2.647 -0.296 RESID 51 (G): -3.477 ----- -0.304 0.885 ----- -0.990 RESID 52 (R): -4.651 0.011 -0.617 0.543 2.085 0.179 RESID 53 (I): 0.562 0.065 -0.514 0.434 1.802 0.254 RESID 54 (H): -4.219 -0.036 -0.376 0.544 -0.529 -0.459 RESID 55 (K): 0.262 -0.377 -0.168 0.404 0.138 0.847 RESID 56 (G): -1.206 ----- -0.039 -0.305 ----- 0.380 RESID 57 (D): -2.360 0.067 -0.221 -0.074 -1.037 0.184 RESID 58 (R): 6.631 -0.248 0.832 0.323 1.611 0.607 RESID 59 (V): 5.581 -0.534 -0.776 0.765 -2.118 0.289 RESID 60 (L): 6.089 -0.536 2.205 1.114 -0.542 0.438 RESID 61 (A): -0.743 -0.418 -0.114 2.146 -0.724 0.308 RESID 62 (V): 0.568 -0.074 -0.394 -0.901 0.013 0.283 RESID 63 (N): 0.876 0.211 -0.422 0.152 -1.259 0.987 RESID 64 (G): 1.362 ----- -0.207 0.130 ----- 0.518 RESID 65 (V): 1.556 -0.153 0.235 0.562 -0.848 0.248 RESID 66 (S): -3.168 -0.061 2.222 -0.674 0.482 -0.085 RESID 67 (L): -0.391 0.106 -0.767 -0.705 -0.338 0.262 RESID 68 (E): 4.721 -0.070 0.035 0.303 -0.261 0.317 RESID 69 (G): 4.132 ----- -0.787 0.339 ----- -0.005 RESID 70 (A): -2.204 0.043 3.234 0.489 -0.271 0.282 RESID 71 (T): 0.274 0.132 -0.926 0.071 0.531 0.136 RESID 72 (H): 1.667 -0.327 -0.313 2.063 1.053 0.263 RESID 73 (K): -0.961 -0.143 -0.023 1.187 1.643 0.820 RESID 74 (Q): -4.349 -0.114 1.845 0.187 0.269 0.035 RESID 75 (A): 1.746 -0.287 -0.626 0.421 1.231 0.609 RESID 76 (V): -0.782 -0.526 2.111 1.077 -0.387 0.916 RESID 77 (C): -0.969 0.129 -0.624 -1.152 11.136 -0.129 RESID 78 (T): 0.748 -0.187 -0.279 0.738 -0.445 0.383 RESID 79 (L): -2.730 -0.025 ----- -0.341 0.468 0.169 RESID 80 (R): 3.303 0.164 -0.232 -0.979 0.951 0.038 RESID 81 (N): 4.164 0.163 -0.397 -0.367 -1.744 0.159 RESID 82 (T): -4.555 -0.077 -0.452 -1.996 2.451 -0.205 RESID 83 (G): 1.940 ----- -1.617 -0.282 ----- -0.052 RESID 84 (Q): -0.934 -0.242 -0.261 0.543 0.291 -0.314 RESID 85 (V): -3.827 0.010 0.131 0.073 -0.241 0.015 RESID 86 (V): 1.885 0.037 -1.532 0.086 -0.446 0.329 RESID 87 (H): 1.087 0.019 0.027 0.538 0.951 -0.066 RESID 88 (L): 1.105 0.202 -1.369 -0.055 0.597 -0.217 RESID 89 (L): -0.695 -0.218 0.757 0.236 0.866 -0.668 RESID 90 (L): 1.455 0.669 -0.560 0.360 -0.584 0.275 RESID 91 (E): -1.361 0.265 1.210 -0.362 0.772 0.786 RESID 92 (K): 2.811 0.070 1.681 -1.059 -1.105 0.485 RESID 93 (G): 5.982 ----- 0.618 0.380 ----- 1.113 RESID 94 (Q): -1.574 -0.244 0.341 0.176 0.330 0.262 RESID 95 (S): -2.268 -0.159 ----- 0.872 -0.246 -0.152 RESID 96 (P): ----- -0.186 0.588 0.860 1.651 ----- DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 89 Average Difference: 0.174 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 108 Average Difference: -0.041 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 87 Average Difference: -0.021 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 95 Average Difference: -0.052 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.729 ppm Count: 82 Average Difference: -0.436 +/- 1.684 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 89 Average Difference: -0.155 +/- 0.444 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.554 -0.082 RESID 2 (P): C 175.867 175.867 175.926 -0.059 RESID 2 (P): CA 62.840 62.840 62.293 0.547 RESID 2 (P): CB 32.313 32.313 32.406 -0.093 RESID 3 (K): N 124.698 124.698 119.094 5.604 RESID 3 (K): HA 4.607 4.607 4.561 0.046 RESID 3 (K): CA 53.607 53.607 53.680 -0.073 RESID 3 (K): CB 31.587 31.587 32.135 -0.548 RESID 3 (K): H 8.933 8.933 8.212 0.721 RESID 4 (P): HA 3.941 3.941 4.193 -0.252 RESID 4 (P): C 177.504 177.504 177.409 0.095 RESID 4 (P): CA 64.512 64.512 63.720 0.792 RESID 4 (P): CB 31.670 31.670 31.215 0.455 RESID 5 (G): N 113.652 113.652 112.559 1.093 RESID 5 (G): C 174.146 174.146 173.765 0.381 RESID 5 (G): CA 45.072 45.072 44.933 0.139 RESID 5 (G): H 9.014 9.014 8.315 0.699 RESID 6 (D): N 121.766 121.766 120.715 1.051 RESID 6 (D): HA 4.671 4.671 4.825 -0.154 RESID 6 (D): C 175.762 175.762 175.258 0.504 RESID 6 (D): CA 54.899 54.899 53.405 1.494 RESID 6 (D): CB 41.406 41.406 42.836 -1.430 RESID 6 (D): H 8.489 8.489 7.710 0.779 RESID 7 (I): N 121.794 121.794 124.509 -2.715 RESID 7 (I): HA 5.333 5.333 4.908 0.425 RESID 7 (I): C 176.854 176.854 175.949 0.905 RESID 7 (I): CA 59.632 59.632 60.665 -1.033 RESID 7 (I): CB 38.215 38.215 38.996 -0.781 RESID 7 (I): H 8.368 8.368 8.525 -0.157 RESID 8 (F): N 125.873 125.873 125.553 0.320 RESID 8 (F): HA 5.064 5.064 5.100 -0.036 RESID 8 (F): C 171.167 171.167 173.363 -2.196 RESID 8 (F): CA 55.550 55.550 55.535 0.015 RESID 8 (F): CB 41.333 41.333 41.744 -0.411 RESID 8 (F): H 9.498 9.498 9.156 0.342 RESID 9 (E): N 119.065 119.065 121.230 -2.165 RESID 9 (E): HA 5.215 5.215 4.718 0.497 RESID 9 (E): C 176.019 176.019 175.494 0.525 RESID 9 (E): CA 53.989 53.989 55.392 -1.403 RESID 9 (E): CB 33.411 33.411 31.749 1.662 RESID 9 (E): H 8.502 8.502 8.498 0.004 RESID 10 (V): N 120.078 120.078 122.893 -2.815 RESID 10 (V): HA 4.135 4.135 4.331 -0.196 RESID 10 (V): C 173.177 173.177 174.009 -0.832 RESID 10 (V): CA 61.113 61.113 60.803 0.310 RESID 10 (V): CB 36.781 36.781 35.292 1.489 RESID 10 (V): H 8.581 8.581 9.016 -0.435 RESID 11 (E): N 126.482 126.482 127.400 -0.918 RESID 11 (E): HA 4.999 4.999 5.033 -0.034 RESID 11 (E): C 174.618 174.618 174.699 -0.081 RESID 11 (E): CA 54.814 54.814 54.145 0.669 RESID 11 (E): CB 31.008 31.008 29.933 1.075 RESID 11 (E): H 7.810 7.810 8.609 -0.799 RESID 12 (L): N 126.093 126.093 126.811 -0.718 RESID 12 (L): HA 4.654 4.654 4.727 -0.073 RESID 12 (L): C 174.013 174.013 175.311 -1.298 RESID 12 (L): CA 53.174 53.174 53.086 0.088 RESID 12 (L): CB 45.866 45.866 44.647 1.219 RESID 12 (L): H 8.888 8.888 7.940 0.948 RESID 13 (A): N 126.137 126.137 128.631 -2.494 RESID 13 (A): HA 5.101 5.101 4.765 0.336 RESID 13 (A): C 177.290 177.290 176.734 0.556 RESID 13 (A): CA 49.883 49.883 51.347 -1.464 RESID 13 (A): CB 19.409 19.409 20.172 -0.763 RESID 13 (A): H 8.494 8.494 8.477 0.017 RESID 14 (K): N 120.270 120.270 121.415 -1.145 RESID 14 (K): HA 3.798 3.798 4.468 -0.670 RESID 14 (K): C 176.313 176.313 175.989 0.324 RESID 14 (K): CA 57.798 57.798 54.329 3.469 RESID 14 (K): CB 33.913 33.913 32.194 1.719 RESID 14 (K): H 8.486 8.486 8.583 -0.097 RESID 15 (N): N 117.746 117.746 119.678 -1.932 RESID 15 (N): HA 4.824 4.824 4.627 0.197 RESID 15 (N): CA 52.779 52.779 53.540 -0.761 RESID 15 (N): CB 40.122 40.122 37.764 2.358 RESID 15 (N): H 8.139 8.139 8.238 -0.099 RESID 16 (D): HA 4.301 4.301 4.701 -0.400 RESID 16 (D): C 175.367 175.367 174.526 0.841 RESID 16 (D): CA 55.452 55.452 53.830 1.623 RESID 16 (D): CB 39.456 39.456 41.971 -2.515 RESID 17 (N): N 111.793 111.793 119.547 -7.754 RESID 17 (N): HA 4.380 4.380 4.712 -0.332 RESID 17 (N): C 174.599 174.599 175.578 -0.979 RESID 17 (N): CA 53.793 53.793 54.033 -0.240 RESID 17 (N): CB 38.716 38.716 39.691 -0.975 RESID 17 (N): H 8.698 8.698 8.548 0.150 RESID 18 (S): N 112.321 112.321 116.947 -4.626 RESID 18 (S): HA 4.827 4.827 4.550 0.277 RESID 18 (S): CA 56.795 56.795 57.856 -1.061 RESID 18 (S): CB 64.855 64.855 64.349 0.506 RESID 18 (S): H 7.989 7.989 7.847 0.142 RESID 19 (L): N 127.097 127.097 123.841 3.256 RESID 19 (L): HA 4.166 4.166 4.239 -0.073 RESID 19 (L): C 177.329 177.329 177.975 -0.646 RESID 19 (L): CA 56.513 56.513 56.554 -0.041 RESID 19 (L): CB 43.319 43.319 42.540 0.779 RESID 19 (L): H 9.247 9.247 8.646 0.601 RESID 20 (G): N 104.340 104.340 104.731 -0.391 RESID 20 (G): C 175.984 175.984 173.853 2.131 RESID 20 (G): CA 46.799 46.799 45.018 1.781 RESID 20 (G): H 8.664 8.664 8.333 0.331 RESID 21 (I): N 115.279 115.279 118.151 -2.872 RESID 21 (I): HA 4.996 4.996 5.113 -0.117 RESID 21 (I): C 175.972 175.972 175.407 0.565 RESID 21 (I): CA 59.781 59.781 59.794 -0.013 RESID 21 (I): CB 42.622 42.622 41.161 1.461 RESID 21 (I): H 7.614 7.614 7.728 -0.114 RESID 22 (C): N 122.210 122.210 121.792 0.418 RESID 22 (C): HA 5.271 5.271 4.900 0.371 RESID 22 (C): C 175.904 175.904 172.938 2.966 RESID 22 (C): CA 51.945 51.945 57.207 -5.262 RESID 22 (C): CB 35.192 35.192 30.794 4.398 RESID 22 (C): H 8.506 8.506 8.652 -0.146 RESID 23 (V): N 117.739 117.739 115.481 2.258 RESID 23 (V): HA 5.467 5.467 5.306 0.161 RESID 23 (V): C 173.821 173.821 174.279 -0.458 RESID 23 (V): CA 59.820 59.820 60.054 -0.235 RESID 23 (V): CB 35.755 35.755 35.428 0.327 RESID 23 (V): H 9.203 9.203 8.442 0.761 RESID 24 (T): N 114.753 114.753 114.477 0.276 RESID 24 (T): HA 4.649 4.649 4.669 -0.020 RESID 24 (T): C 171.786 171.786 173.007 -1.221 RESID 24 (T): CA 59.529 59.529 59.729 -0.200 RESID 24 (T): CB 70.563 70.563 70.821 -0.258 RESID 24 (T): H 9.237 9.237 8.812 0.425 RESID 25 (G): N 111.927 111.927 109.940 1.987 RESID 25 (G): C 174.099 174.099 172.937 1.162 RESID 25 (G): CA 44.612 44.612 44.942 -0.330 RESID 25 (G): H 8.291 8.291 8.342 -0.051 RESID 26 (G): N 107.140 107.140 110.240 -3.100 RESID 26 (G): C 176.180 176.180 175.017 1.163 RESID 26 (G): CA 43.803 43.803 46.221 -2.418 RESID 26 (G): H 7.545 7.545 8.316 -0.771 RESID 27 (V): N 116.837 116.837 120.614 -3.777 RESID 27 (V): HA 4.126 4.126 3.916 0.210 RESID 27 (V): C 175.764 175.764 175.839 -0.075 RESID 27 (V): CA 63.795 63.795 62.019 1.776 RESID 27 (V): CB 31.983 31.983 30.263 1.720 RESID 27 (V): H 8.091 8.091 8.229 -0.138 RESID 28 (N): N 117.997 117.997 117.080 0.917 RESID 28 (N): HA 4.809 4.809 4.479 0.330 RESID 28 (N): C 174.860 174.860 174.427 0.433 RESID 28 (N): CA 53.455 53.455 53.708 -0.253 RESID 28 (N): CB 37.747 37.747 37.424 0.323 RESID 28 (N): H 8.795 8.795 8.185 0.610 RESID 29 (T): N 111.381 111.381 113.940 -2.559 RESID 29 (T): HA 4.689 4.689 4.574 0.115 RESID 29 (T): CA 61.526 61.526 60.758 0.768 RESID 29 (T): CB 70.889 70.889 70.039 0.850 RESID 29 (T): H 7.858 7.858 8.108 -0.250 RESID 30 (S): N 114.070 114.070 115.729 -1.659 RESID 30 (S): HA 4.535 4.535 4.163 0.372 RESID 30 (S): C 174.879 174.879 174.268 0.611 RESID 30 (S): CA 58.380 58.380 60.170 -1.790 RESID 30 (S): CB 63.532 63.532 63.066 0.466 RESID 30 (S): H 8.433 8.433 8.696 -0.263 RESID 31 (V): N 118.337 118.337 116.194 2.143 RESID 31 (V): HA 4.091 4.091 4.176 -0.085 RESID 31 (V): C 176.528 176.528 175.263 1.265 RESID 31 (V): CA 62.145 62.145 61.337 0.808 RESID 31 (V): CB 32.500 32.500 32.441 0.059 RESID 31 (V): H 7.588 7.588 7.384 0.204 RESID 32 (R): N 124.670 124.670 125.962 -1.292 RESID 32 (R): HA 4.011 4.011 4.212 -0.201 RESID 32 (R): CA 57.972 57.972 57.495 0.477 RESID 32 (R): CB 29.575 29.575 30.375 -0.800 RESID 32 (R): H 8.511 8.511 8.595 -0.084 RESID 33 (H): HA 4.573 4.573 4.481 0.091 RESID 33 (H): C 175.064 175.064 175.972 -0.908 RESID 33 (H): CA 56.831 56.831 56.536 0.295 RESID 33 (H): CB 29.118 29.118 29.401 -0.283 RESID 34 (G): N 109.531 109.531 106.670 2.861 RESID 34 (G): C 174.582 174.582 174.304 0.278 RESID 34 (G): CA 46.581 46.581 45.633 0.948 RESID 34 (G): H 8.471 8.471 7.645 0.826 RESID 35 (G): N 105.151 105.151 106.969 -1.818 RESID 35 (G): C 170.505 170.505 174.145 -3.640 RESID 35 (G): CA 44.577 44.577 43.920 0.657 RESID 35 (G): H 7.833 7.833 7.611 0.222 RESID 36 (I): N 119.676 119.676 122.063 -2.387 RESID 36 (I): HA 4.712 4.712 4.660 0.052 RESID 36 (I): C 174.641 174.641 175.273 -0.632 RESID 36 (I): CA 57.084 57.084 58.936 -1.852 RESID 36 (I): CB 35.732 35.732 36.394 -0.662 RESID 36 (I): H 8.350 8.350 7.597 0.753 RESID 37 (Y): N 123.307 123.307 126.793 -3.486 RESID 37 (Y): HA 5.307 5.307 5.004 0.303 RESID 37 (Y): C 176.165 176.165 175.984 0.181 RESID 37 (Y): CA 55.847 55.847 56.755 -0.908 RESID 37 (Y): CB 42.329 42.329 41.504 0.825 RESID 37 (Y): H 8.892 8.892 9.180 -0.288 RESID 38 (V): N 120.580 120.580 121.551 -0.971 RESID 38 (V): HA 3.736 3.736 4.152 -0.416 RESID 38 (V): C 175.983 175.983 175.846 0.137 RESID 38 (V): CA 64.670 64.670 64.267 0.403 RESID 38 (V): CB 31.528 31.528 31.527 0.001 RESID 38 (V): H 9.365 9.365 9.264 0.101 RESID 39 (K): N 133.297 133.297 128.745 4.552 RESID 39 (K): HA 4.385 4.385 4.544 -0.159 RESID 39 (K): C 174.520 174.520 175.552 -1.032 RESID 39 (K): CA 56.509 56.509 55.910 0.599 RESID 39 (K): CB 34.634 34.634 34.969 -0.335 RESID 39 (K): H 9.560 9.560 8.510 1.050 RESID 40 (A): N 118.155 118.155 122.868 -4.713 RESID 40 (A): HA 4.505 4.505 4.678 -0.173 RESID 40 (A): C 174.639 174.639 175.194 -0.555 RESID 40 (A): CA 51.795 51.795 51.297 0.498 RESID 40 (A): CB 22.480 22.480 21.655 0.825 RESID 40 (A): H 7.498 7.498 7.591 -0.093 RESID 41 (V): N 121.634 121.634 122.570 -0.936 RESID 41 (V): HA 4.409 4.409 4.893 -0.484 RESID 41 (V): C 175.829 175.829 175.450 0.379 RESID 41 (V): CA 61.304 61.304 61.102 0.202 RESID 41 (V): CB 32.195 32.195 35.681 -3.486 RESID 41 (V): H 8.634 8.634 8.353 0.281 RESID 42 (I): N 128.094 128.094 126.730 1.364 RESID 42 (I): HA 4.146 4.146 4.370 -0.224 RESID 42 (I): CA 58.646 58.646 57.505 1.141 RESID 42 (I): CB 38.005 38.005 37.325 0.680 RESID 42 (I): H 7.944 7.944 8.364 -0.420 RESID 43 (P): HA 4.451 4.451 4.546 -0.095 RESID 43 (P): C 177.234 177.234 176.389 0.845 RESID 43 (P): CA 64.197 64.197 63.498 0.699 RESID 43 (P): CB 31.845 31.845 30.963 0.882 RESID 44 (Q): N 116.825 116.825 115.780 1.045 RESID 44 (Q): HA 3.849 3.849 3.886 -0.037 RESID 44 (Q): C 175.752 175.752 175.498 0.254 RESID 44 (Q): CA 58.132 58.132 56.846 1.286 RESID 44 (Q): CB 26.474 26.474 25.982 0.492 RESID 44 (Q): H 9.345 9.345 9.387 -0.042 RESID 45 (G): N 106.186 106.186 105.164 1.022 RESID 45 (G): C 174.374 174.374 174.399 -0.025 RESID 45 (G): CA 44.724 44.724 44.218 0.506 RESID 45 (G): H 7.887 7.887 7.811 0.076 RESID 46 (A): N 120.843 120.843 123.705 -2.862 RESID 46 (A): HA 4.059 4.059 3.979 0.080 RESID 46 (A): C 180.628 180.628 179.140 1.488 RESID 46 (A): CA 55.035 55.035 55.549 -0.514 RESID 46 (A): CB 18.622 18.622 18.766 -0.144 RESID 46 (A): H 8.907 8.907 8.809 0.098 RESID 47 (A): N 118.721 118.721 121.052 -2.331 RESID 47 (A): HA 4.071 4.071 3.888 0.183 RESID 47 (A): C 180.589 180.589 179.478 1.111 RESID 47 (A): CA 54.846 54.846 55.295 -0.449 RESID 47 (A): CB 18.769 18.769 17.709 1.060 RESID 47 (A): H 7.856 7.856 8.243 -0.387 RESID 48 (E): N 124.373 124.373 118.630 5.743 RESID 48 (E): HA 3.809 3.809 3.760 0.049 RESID 48 (E): C 178.120 178.120 179.024 -0.904 RESID 48 (E): CA 59.857 59.857 58.795 1.062 RESID 48 (E): CB 29.619 29.619 29.460 0.159 RESID 48 (E): H 9.195 9.195 8.607 0.588 RESID 49 (S): N 113.220 113.220 114.763 -1.543 RESID 49 (S): HA 4.099 4.099 4.174 -0.075 RESID 49 (S): C 175.707 175.707 176.363 -0.656 RESID 49 (S): CA 61.168 61.168 61.704 -0.536 RESID 49 (S): CB 62.775 62.775 63.197 -0.422 RESID 49 (S): H 8.020 8.020 8.262 -0.242 RESID 50 (D): N 120.022 120.022 119.471 0.551 RESID 50 (D): HA 4.380 4.380 4.507 -0.127 RESID 50 (D): C 177.650 177.650 177.712 -0.062 RESID 50 (D): CA 57.197 57.197 54.928 2.269 RESID 50 (D): CB 44.235 44.235 41.476 2.759 RESID 50 (D): H 7.579 7.579 7.883 -0.304 RESID 51 (G): N 102.979 102.979 107.020 -4.041 RESID 51 (G): C 175.026 175.026 175.626 -0.600 RESID 51 (G): CA 46.346 46.346 45.902 0.444 RESID 51 (G): H 7.364 7.364 8.259 -0.895 RESID 52 (R): N 117.501 117.501 120.028 -2.527 RESID 52 (R): HA 4.308 4.308 4.285 0.023 RESID 52 (R): C 175.898 175.898 176.274 -0.376 RESID 52 (R): CA 57.904 57.904 57.664 0.240 RESID 52 (R): CB 32.999 32.999 30.950 2.049 RESID 52 (R): H 7.958 7.958 8.071 -0.113 RESID 53 (I): N 120.028 120.028 117.478 2.550 RESID 53 (I): HA 4.232 4.232 4.538 -0.306 RESID 53 (I): C 173.773 173.773 174.728 -0.955 RESID 53 (I): CA 61.429 61.429 60.709 0.720 RESID 53 (I): CB 39.699 39.699 39.926 -0.227 RESID 53 (I): H 8.223 8.223 7.364 0.859 RESID 54 (H): N 123.681 123.681 123.158 0.523 RESID 54 (H): HA 4.801 4.801 4.976 -0.175 RESID 54 (H): C 173.826 173.826 174.199 -0.373 RESID 54 (H): CA 54.885 54.885 55.175 -0.290 RESID 54 (H): CB 33.499 33.499 34.243 -0.744 RESID 54 (H): H 9.073 9.073 9.630 -0.557 RESID 55 (K): N 120.814 120.814 118.795 2.019 RESID 55 (K): HA 3.610 3.610 4.121 -0.511 RESID 55 (K): C 177.014 177.014 177.271 -0.257 RESID 55 (K): CA 58.433 58.433 57.748 0.685 RESID 55 (K): CB 32.360 32.360 32.528 -0.168 RESID 55 (K): H 8.715 8.715 8.592 0.123 RESID 56 (G): N 114.423 114.423 110.986 3.437 RESID 56 (G): C 174.469 174.469 173.841 0.628 RESID 56 (G): CA 44.838 44.838 45.023 -0.185 RESID 56 (G): H 9.128 9.128 8.945 0.183 RESID 57 (D): N 121.735 121.735 122.723 -0.988 RESID 57 (D): HA 4.883 4.883 4.874 0.009 RESID 57 (D): C 174.808 174.808 174.629 0.179 RESID 57 (D): CA 55.827 55.827 55.465 0.362 RESID 57 (D): CB 41.055 41.055 42.224 -1.169 RESID 57 (D): H 8.033 8.033 7.603 0.430 RESID 58 (R): N 123.530 123.530 123.343 0.187 RESID 58 (R): HA 4.638 4.638 4.786 -0.148 RESID 58 (R): C 175.641 175.641 174.527 1.114 RESID 58 (R): CA 54.700 54.700 54.082 0.618 RESID 58 (R): CB 33.631 33.631 32.181 1.450 RESID 58 (R): H 9.097 9.097 9.120 -0.023 RESID 59 (V): N 126.202 126.202 125.853 0.349 RESID 59 (V): HA 3.905 3.905 4.373 -0.468 RESID 59 (V): C 174.515 174.515 175.333 -0.818 RESID 59 (V): CA 62.152 62.152 62.023 0.129 RESID 59 (V): CB 31.074 31.074 32.071 -0.997 RESID 59 (V): H 8.898 8.898 8.792 0.106 RESID 60 (L): N 127.209 127.209 120.768 6.441 RESID 60 (L): HA 4.320 4.320 4.869 -0.549 RESID 60 (L): C 178.352 178.352 175.839 2.513 RESID 60 (L): CA 56.161 56.161 55.026 1.135 RESID 60 (L): CB 42.625 42.625 43.616 -0.991 RESID 60 (L): H 9.193 9.193 8.838 0.355 RESID 61 (A): N 118.965 118.965 120.014 -1.049 RESID 61 (A): HA 4.939 4.939 5.403 -0.464 RESID 61 (A): C 175.332 175.332 175.463 -0.131 RESID 61 (A): CA 52.292 52.292 50.134 2.158 RESID 61 (A): CB 22.086 22.086 22.812 -0.726 RESID 61 (A): H 7.759 7.759 7.527 0.232 RESID 62 (V): N 119.695 119.695 119.128 0.567 RESID 62 (V): HA 4.484 4.484 4.561 -0.077 RESID 62 (V): C 175.538 175.538 175.877 -0.339 RESID 62 (V): CA 60.537 60.537 61.444 -0.907 RESID 62 (V): CB 33.961 33.961 33.816 0.145 RESID 62 (V): H 8.218 8.218 8.113 0.105 RESID 63 (N): N 128.940 128.940 128.061 0.879 RESID 63 (N): HA 4.571 4.571 4.392 0.179 RESID 63 (N): C 175.155 175.155 175.540 -0.385 RESID 63 (N): CA 54.459 54.459 54.420 0.038 RESID 63 (N): CB 36.919 36.919 38.195 -1.276 RESID 63 (N): H 10.387 10.387 9.347 1.040 RESID 64 (G): N 103.432 103.432 101.970 1.462 RESID 64 (G): C 173.902 173.902 174.165 -0.263 RESID 64 (G): CA 45.197 45.197 45.011 0.186 RESID 64 (G): H 9.094 9.094 8.489 0.605 RESID 65 (V): N 123.418 123.418 121.973 1.445 RESID 65 (V): HA 3.976 3.976 4.157 -0.181 RESID 65 (V): C 175.675 175.675 175.396 0.279 RESID 65 (V): CA 62.062 62.062 61.231 0.831 RESID 65 (V): CB 31.829 31.829 32.704 -0.875 RESID 65 (V): H 7.948 7.948 7.825 0.123 RESID 66 (S): N 121.122 121.122 124.432 -3.310 RESID 66 (S): HA 4.365 4.365 4.381 -0.016 RESID 66 (S): C 176.402 176.402 174.293 2.109 RESID 66 (S): CA 58.310 58.310 59.062 -0.752 RESID 66 (S): CB 63.651 63.651 63.299 0.352 RESID 66 (S): H 8.671 8.671 8.720 -0.049 RESID 67 (L): N 125.351 125.351 125.162 0.189 RESID 67 (L): HA 4.440 4.440 4.452 -0.012 RESID 67 (L): C 176.359 176.359 176.879 -0.520 RESID 67 (L): CA 53.867 53.867 53.858 0.009 RESID 67 (L): CB 40.981 40.981 41.222 -0.241 RESID 67 (L): H 8.205 8.205 8.292 -0.087 RESID 68 (E): N 123.211 123.211 120.041 3.170 RESID 68 (E): HA 4.046 4.046 4.134 -0.088 RESID 68 (E): C 177.820 177.820 177.654 0.166 RESID 68 (E): CA 58.535 58.535 57.633 0.902 RESID 68 (E): CB 29.080 29.080 30.011 -0.931 RESID 68 (E): H 8.300 8.300 7.940 0.360 RESID 69 (G): N 115.507 115.507 112.979 2.528 RESID 69 (G): C 173.652 173.652 174.168 -0.516 RESID 69 (G): CA 45.347 45.347 44.876 0.471 RESID 69 (G): H 8.945 8.945 8.766 0.179 RESID 70 (A): N 122.308 122.308 124.108 -1.800 RESID 70 (A): HA 4.490 4.490 4.369 0.121 RESID 70 (A): C 179.583 179.583 176.486 3.097 RESID 70 (A): CA 52.484 52.484 52.028 0.456 RESID 70 (A): CB 19.588 19.588 19.642 -0.054 RESID 70 (A): H 7.882 7.882 7.364 0.518 RESID 71 (T): N 111.173 111.173 110.050 1.123 RESID 71 (T): HA 4.526 4.526 4.373 0.153 RESID 71 (T): C 174.660 174.660 175.700 -1.040 RESID 71 (T): CA 60.732 60.732 60.854 -0.122 RESID 71 (T): CB 71.196 71.196 70.617 0.579 RESID 71 (T): H 8.185 8.185 8.051 0.134 RESID 72 (H): N 121.107 121.107 121.758 -0.651 RESID 72 (H): HA 4.001 4.001 4.377 -0.376 RESID 72 (H): C 176.702 176.702 176.989 -0.287 RESID 72 (H): CA 61.452 61.452 59.266 2.186 RESID 72 (H): CB 30.309 30.309 29.266 1.043 RESID 72 (H): H 9.077 9.077 8.725 0.352 RESID 73 (K): N 116.672 116.672 117.280 -0.608 RESID 73 (K): HA 3.756 3.756 3.802 -0.046 RESID 73 (K): C 178.603 178.603 178.802 -0.199 RESID 73 (K): CA 60.022 60.022 59.336 0.686 RESID 73 (K): CB 32.460 32.460 31.331 1.129 RESID 73 (K): H 8.473 8.473 7.828 0.645 RESID 74 (Q): N 116.558 116.558 119.987 -3.429 RESID 74 (Q): HA 3.932 3.932 4.048 -0.116 RESID 74 (Q): C 179.891 179.891 178.343 1.548 RESID 74 (Q): CA 58.571 58.571 58.091 0.480 RESID 74 (Q): CB 28.325 28.325 27.984 0.341 RESID 74 (Q): H 7.568 7.568 7.517 0.051 RESID 75 (A): N 123.337 123.337 122.306 1.031 RESID 75 (A): HA 3.794 3.794 4.038 -0.244 RESID 75 (A): C 178.309 178.309 179.742 -1.433 RESID 75 (A): CA 55.668 55.668 55.168 0.500 RESID 75 (A): CB 19.368 19.368 18.099 1.269 RESID 75 (A): H 8.320 8.320 7.769 0.551 RESID 76 (V): N 118.172 118.172 118.315 -0.143 RESID 76 (V): HA 3.187 3.187 3.748 -0.561 RESID 76 (V): C 179.705 179.705 177.511 2.194 RESID 76 (V): CA 67.152 67.152 66.686 0.466 RESID 76 (V): CB 31.175 31.175 31.680 -0.505 RESID 76 (V): H 8.122 8.122 7.486 0.636 RESID 77 (C): N 116.979 116.979 118.022 -1.043 RESID 77 (C): HA 4.201 4.201 4.134 0.067 RESID 77 (C): C 177.004 177.004 177.537 -0.533 RESID 77 (C): CA 61.892 61.892 63.029 -1.137 RESID 77 (C): CB 36.543 36.543 25.467 11.076 RESID 77 (C): H 8.327 8.327 8.300 0.027 RESID 78 (T): N 117.521 117.521 117.109 0.412 RESID 78 (T): HA 3.867 3.867 3.861 0.006 RESID 78 (T): C 176.306 176.306 176.198 0.108 RESID 78 (T): CA 67.197 67.197 66.801 0.396 RESID 78 (T): CB 68.145 68.145 68.587 -0.442 RESID 78 (T): H 8.259 8.259 8.279 -0.020 RESID 79 (L): N 119.714 119.714 121.101 -1.387 RESID 79 (L): HA 3.836 3.836 3.972 -0.136 RESID 79 (L): CA 57.950 57.950 57.631 0.319 RESID 79 (L): CB 41.628 41.628 41.397 0.231 RESID 79 (L): H 7.748 7.748 7.485 0.263 RESID 80 (R): N 119.613 119.613 115.383 4.230 RESID 80 (R): HA 4.115 4.115 4.001 0.114 RESID 80 (R): C 177.905 177.905 177.235 0.670 RESID 80 (R): CA 58.462 58.462 58.899 -0.437 RESID 80 (R): CB 30.770 30.770 29.799 0.971 RESID 80 (R): H 7.944 7.944 7.649 0.295 RESID 81 (N): N 119.257 119.257 115.201 4.056 RESID 81 (N): HA 4.961 4.961 4.729 0.232 RESID 81 (N): C 175.030 175.030 175.497 -0.467 RESID 81 (N): CA 52.806 52.806 53.307 -0.501 RESID 81 (N): CB 37.454 37.454 39.983 -2.529 RESID 81 (N): H 7.843 7.843 7.889 -0.046 RESID 82 (T): N 109.817 109.817 114.005 -4.188 RESID 82 (T): HA 4.391 4.391 4.476 -0.085 RESID 82 (T): C 175.114 175.114 174.891 0.223 RESID 82 (T): CA 60.155 60.155 61.819 -1.664 RESID 82 (T): CB 72.327 72.327 70.488 1.839 RESID 82 (T): H 7.514 7.514 7.479 0.035 RESID 83 (G): N 109.536 109.536 106.772 2.764 RESID 83 (G): C 173.492 173.492 174.384 -0.892 RESID 83 (G): CA 44.126 44.126 44.182 -0.056 RESID 83 (G): H 8.406 8.406 8.405 0.001 RESID 84 (Q): N 117.293 117.293 117.699 -0.406 RESID 84 (Q): HA 3.968 3.968 4.210 -0.242 RESID 84 (Q): C 175.351 175.351 175.335 0.016 RESID 84 (Q): CA 58.512 58.512 57.784 0.728 RESID 84 (Q): CB 29.023 29.023 29.323 -0.300 RESID 84 (Q): H 8.218 8.218 8.433 -0.215 RESID 85 (V): N 116.238 116.238 117.436 -1.198 RESID 85 (V): HA 4.692 4.692 4.438 0.254 RESID 85 (V): C 175.864 175.864 174.742 1.122 RESID 85 (V): CA 61.342 61.342 61.296 0.046 RESID 85 (V): CB 33.374 33.374 33.276 0.098 RESID 85 (V): H 7.715 7.715 7.623 0.092 RESID 86 (V): N 128.273 128.273 126.189 2.084 RESID 86 (V): HA 4.524 4.524 4.322 0.202 RESID 86 (V): C 173.320 173.320 174.119 -0.799 RESID 86 (V): CA 60.786 60.786 60.468 0.318 RESID 86 (V): CB 35.105 35.105 36.189 -1.084 RESID 86 (V): H 9.034 9.034 8.073 0.961 RESID 87 (H): N 126.224 126.224 122.351 3.873 RESID 87 (H): HA 5.037 5.037 5.003 0.034 RESID 87 (H): C 174.442 174.442 174.958 -0.516 RESID 87 (H): CA 55.758 55.758 55.809 -0.051 RESID 87 (H): CB 31.501 31.501 29.939 1.562 RESID 87 (H): H 8.761 8.761 8.704 0.057 RESID 88 (L): N 126.604 126.604 124.391 2.213 RESID 88 (L): HA 4.969 4.969 4.778 0.191 RESID 88 (L): C 173.306 173.306 174.500 -1.194 RESID 88 (L): CA 53.649 53.649 53.635 0.014 RESID 88 (L): CB 45.288 45.288 45.127 0.161 RESID 88 (L): H 9.045 9.045 9.348 -0.303 RESID 89 (L): N 124.501 124.501 124.338 0.163 RESID 89 (L): HA 4.721 4.721 4.726 -0.005 RESID 89 (L): C 175.180 175.180 174.303 0.877 RESID 89 (L): CA 53.738 53.738 53.383 0.355 RESID 89 (L): CB 45.366 45.366 44.452 0.914 RESID 89 (L): H 7.977 7.977 8.615 -0.638 RESID 90 (L): N 127.520 127.520 126.409 1.111 RESID 90 (L): HA 5.289 5.289 5.096 0.193 RESID 90 (L): C 173.616 173.616 174.593 -0.977 RESID 90 (L): CA 54.155 54.155 53.614 0.541 RESID 90 (L): CB 46.020 46.020 46.480 -0.460 RESID 90 (L): H 8.896 8.896 8.539 0.357 RESID 91 (E): N 118.964 118.964 120.690 -1.726 RESID 91 (E): HA 5.086 5.086 5.233 -0.147 RESID 91 (E): C 176.652 176.652 175.669 0.983 RESID 91 (E): CA 53.818 53.818 54.349 -0.531 RESID 91 (E): CB 33.906 33.906 33.696 0.210 RESID 91 (E): H 8.825 8.825 9.239 -0.414 RESID 92 (K): N 128.805 128.805 127.179 1.626 RESID 92 (K): HA 4.369 4.369 4.726 -0.357 RESID 92 (K): C 178.011 178.011 176.352 1.659 RESID 92 (K): CA 56.340 56.340 57.220 -0.880 RESID 92 (K): CB 32.069 32.069 33.575 -1.506 RESID 92 (K): H 9.333 9.333 8.999 0.334 RESID 93 (G): N 117.774 117.774 108.674 9.100 RESID 93 (G): C 173.157 173.157 172.661 0.496 RESID 93 (G): CA 45.175 45.175 44.577 0.598 RESID 93 (G): H 9.735 9.735 8.380 1.355 RESID 94 (Q): N 116.912 116.912 117.092 -0.180 RESID 94 (Q): HA 4.264 4.264 4.632 -0.368 RESID 94 (Q): C 175.955 175.955 174.231 1.724 RESID 94 (Q): CA 55.501 55.501 54.687 0.814 RESID 94 (Q): CB 29.718 29.718 33.108 -3.390 RESID 94 (Q): H 8.243 8.243 8.371 -0.128 RESID 95 (S): N 118.157 118.157 118.158 -0.001 RESID 95 (S): HA 4.662 4.662 4.640 0.022 RESID 95 (S): CA 56.615 56.615 56.410 0.205 RESID 95 (S): CB 63.203 63.203 63.192 0.011 RESID 95 (S): H 8.396 8.396 8.396 -0.000 RESID 96 (P): HA 4.477 4.477 4.397 0.080 RESID 96 (P): C 176.303 176.303 175.641 0.662 RESID 96 (P): CA 63.514 63.514 63.045 0.469 RESID 96 (P): CB 31.929 31.929 32.101 -0.172 N HA C CA CB H RESID 3 (K): 5.604 0.046 ----- -0.073 -0.548 0.721 RESID 4 (P): ----- -0.252 0.095 0.792 0.455 ----- RESID 5 (G): 1.093 ----- 0.381 0.139 ----- 0.699 RESID 6 (D): 1.051 -0.154 0.504 1.494 -1.430 0.779 RESID 7 (I): -2.715 0.425 0.905 -1.033 -0.781 -0.157 RESID 8 (F): 0.320 -0.036 -2.196 0.015 -0.411 0.342 RESID 9 (E): -2.165 0.497 0.525 -1.403 1.662 0.004 RESID 10 (V): -2.815 -0.196 -0.832 0.310 1.489 -0.435 RESID 11 (E): -0.918 -0.034 -0.081 0.669 1.075 -0.799 RESID 12 (L): -0.718 -0.073 -1.298 0.088 1.219 0.948 RESID 13 (A): -2.494 0.336 0.556 -1.464 -0.763 0.017 RESID 14 (K): -1.145 -0.670 0.324 3.469 1.719 -0.097 RESID 15 (N): -1.932 0.197 ----- -0.761 2.358 -0.099 RESID 16 (D): ----- -0.400 0.841 1.623 -2.515 ----- RESID 17 (N): -7.754 -0.332 -0.979 -0.240 -0.975 0.150 RESID 18 (S): -4.626 0.277 ----- -1.061 0.506 0.142 RESID 19 (L): 3.256 -0.073 -0.646 -0.041 0.779 0.601 RESID 20 (G): -0.391 ----- 2.131 1.781 ----- 0.331 RESID 21 (I): -2.872 -0.117 0.565 -0.013 1.461 -0.114 RESID 22 (C): 0.418 0.371 2.966 -5.262 4.398 -0.146 RESID 23 (V): 2.258 0.161 -0.458 -0.235 0.327 0.761 RESID 24 (T): 0.276 -0.020 -1.221 -0.200 -0.258 0.425 RESID 25 (G): 1.987 ----- 1.162 -0.330 ----- -0.051 RESID 26 (G): -3.100 ----- 1.163 -2.418 ----- -0.771 RESID 27 (V): -3.777 0.210 -0.075 1.776 1.720 -0.138 RESID 28 (N): 0.917 0.330 0.433 -0.253 0.323 0.610 RESID 29 (T): -2.559 0.115 ----- 0.768 0.850 -0.250 RESID 30 (S): -1.659 0.372 0.611 -1.790 0.466 -0.263 RESID 31 (V): 2.143 -0.085 1.265 0.808 0.059 0.204 RESID 32 (R): -1.292 -0.201 ----- 0.477 -0.800 -0.084 RESID 33 (H): ----- 0.091 -0.908 0.295 -0.283 ----- RESID 34 (G): 2.861 ----- 0.278 0.948 ----- 0.826 RESID 35 (G): -1.818 ----- -3.640 0.657 ----- 0.222 RESID 36 (I): -2.387 0.052 -0.632 -1.852 -0.662 0.753 RESID 37 (Y): -3.486 0.303 0.181 -0.908 0.825 -0.288 RESID 38 (V): -0.971 -0.416 0.137 0.403 0.001 0.101 RESID 39 (K): 4.552 -0.159 -1.032 0.599 -0.335 1.050 RESID 40 (A): -4.713 -0.173 -0.555 0.498 0.825 -0.093 RESID 41 (V): -0.936 -0.484 0.379 0.202 -3.486 0.281 RESID 42 (I): 1.364 -0.224 ----- 1.141 0.680 -0.420 RESID 43 (P): ----- -0.095 0.845 0.699 0.882 ----- RESID 44 (Q): 1.045 -0.037 0.254 1.286 0.492 -0.042 RESID 45 (G): 1.022 ----- -0.025 0.506 ----- 0.076 RESID 46 (A): -2.862 0.080 1.488 -0.514 -0.144 0.098 RESID 47 (A): -2.331 0.183 1.111 -0.449 1.060 -0.387 RESID 48 (E): 5.743 0.049 -0.904 1.062 0.159 0.588 RESID 49 (S): -1.543 -0.075 -0.656 -0.536 -0.422 -0.242 RESID 50 (D): 0.551 -0.127 -0.062 2.269 2.759 -0.304 RESID 51 (G): -4.041 ----- -0.600 0.444 ----- -0.895 RESID 52 (R): -2.527 0.023 -0.376 0.240 2.049 -0.113 RESID 53 (I): 2.550 -0.306 -0.955 0.720 -0.227 0.859 RESID 54 (H): 0.523 -0.175 -0.373 -0.290 -0.744 -0.557 RESID 55 (K): 2.019 -0.511 -0.257 0.685 -0.168 0.123 RESID 56 (G): 3.437 ----- 0.628 -0.185 ----- 0.183 RESID 57 (D): -0.988 0.009 0.179 0.362 -1.169 0.430 RESID 58 (R): 0.187 -0.148 1.114 0.618 1.450 -0.023 RESID 59 (V): 0.349 -0.468 -0.818 0.129 -0.997 0.106 RESID 60 (L): 6.441 -0.549 2.513 1.135 -0.991 0.355 RESID 61 (A): -1.049 -0.464 -0.131 2.158 -0.726 0.232 RESID 62 (V): 0.567 -0.077 -0.339 -0.907 0.145 0.105 RESID 63 (N): 0.879 0.179 -0.385 0.038 -1.276 1.040 RESID 64 (G): 1.462 ----- -0.263 0.186 ----- 0.605 RESID 65 (V): 1.445 -0.181 0.279 0.831 -0.875 0.123 RESID 66 (S): -3.310 -0.016 2.109 -0.752 0.352 -0.049 RESID 67 (L): 0.189 -0.012 -0.520 0.009 -0.241 -0.087 RESID 68 (E): 3.170 -0.088 0.166 0.902 -0.931 0.360 RESID 69 (G): 2.528 ----- -0.516 0.471 ----- 0.179 RESID 70 (A): -1.800 0.121 3.097 0.456 -0.054 0.518 RESID 71 (T): 1.123 0.153 -1.040 -0.122 0.579 0.134 RESID 72 (H): -0.651 -0.376 -0.287 2.186 1.043 0.352 RESID 73 (K): -0.608 -0.046 -0.199 0.686 1.129 0.645 RESID 74 (Q): -3.429 -0.116 1.548 0.480 0.341 0.051 RESID 75 (A): 1.031 -0.244 -1.433 0.500 1.269 0.551 RESID 76 (V): -0.143 -0.561 2.194 0.466 -0.505 0.636 RESID 77 (C): -1.043 0.067 -0.533 -1.137 11.076 0.027 RESID 78 (T): 0.412 0.006 0.108 0.396 -0.442 -0.020 RESID 79 (L): -1.387 -0.136 ----- 0.319 0.231 0.263 RESID 80 (R): 4.230 0.114 0.670 -0.437 0.971 0.295 RESID 81 (N): 4.056 0.232 -0.467 -0.501 -2.529 -0.046 RESID 82 (T): -4.188 -0.085 0.223 -1.664 1.839 0.035 RESID 83 (G): 2.764 ----- -0.892 -0.056 ----- 0.001 RESID 84 (Q): -0.406 -0.242 0.016 0.728 -0.300 -0.215 RESID 85 (V): -1.198 0.254 1.122 0.046 0.098 0.092 RESID 86 (V): 2.084 0.202 -0.799 0.318 -1.084 0.961 RESID 87 (H): 3.873 0.034 -0.516 -0.051 1.562 0.057 RESID 88 (L): 2.213 0.191 -1.194 0.014 0.161 -0.303 RESID 89 (L): 0.163 -0.005 0.877 0.355 0.914 -0.638 RESID 90 (L): 1.111 0.193 -0.977 0.541 -0.460 0.357 RESID 91 (E): -1.726 -0.147 0.983 -0.531 0.210 -0.414 RESID 92 (K): 1.626 -0.357 1.659 -0.880 -1.506 0.334 RESID 93 (G): 9.100 ----- 0.496 0.598 ----- 1.355 RESID 94 (Q): -0.180 -0.368 1.724 0.814 -3.390 -0.128 RESID 95 (S): -0.001 0.022 ----- 0.205 0.011 -0.000 RESID 96 (P): ----- 0.080 0.662 0.469 -0.172 ----- DATA CS_STAT_INFO N RMS: 2.728 ppm Count: 89 Average Difference: -0.038 +/- 2.743 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 108 Average Difference: -0.014 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 87 Average Difference: -0.130 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 95 Average Difference: -0.163 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 1.747 ppm Count: 82 Average Difference: -0.260 +/- 1.738 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 89 Average Difference: -0.151 +/- 0.436 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.399 0.073 RESID 2 (P): C 175.867 175.867 176.248 -0.381 RESID 2 (P): CA 62.840 62.840 62.427 0.413 RESID 2 (P): CB 32.313 32.313 32.650 -0.337 RESID 3 (K): N 124.698 124.698 121.094 3.604 RESID 3 (K): HA 4.607 4.607 4.487 0.120 RESID 3 (K): CA 53.607 53.607 54.829 -1.222 RESID 3 (K): CB 31.587 31.587 31.953 -0.366 RESID 3 (K): H 8.933 8.933 9.012 -0.079 RESID 4 (P): HA 3.941 3.941 4.329 -0.388 RESID 4 (P): C 177.504 177.504 177.632 -0.128 RESID 4 (P): CA 64.512 64.512 64.035 0.477 RESID 4 (P): CB 31.670 31.670 31.409 0.261 RESID 5 (G): N 113.652 113.652 113.426 0.226 RESID 5 (G): C 174.146 174.146 174.765 -0.619 RESID 5 (G): CA 45.072 45.072 44.897 0.175 RESID 5 (G): H 9.014 9.014 7.825 1.189 RESID 6 (D): N 121.766 121.766 122.166 -0.400 RESID 6 (D): HA 4.671 4.671 4.765 -0.094 RESID 6 (D): C 175.762 175.762 175.612 0.150 RESID 6 (D): CA 54.899 54.899 54.965 -0.066 RESID 6 (D): CB 41.406 41.406 42.231 -0.825 RESID 6 (D): H 8.489 8.489 7.855 0.634 RESID 7 (I): N 121.794 121.794 122.748 -0.954 RESID 7 (I): HA 5.333 5.333 4.867 0.466 RESID 7 (I): C 176.854 176.854 176.442 0.412 RESID 7 (I): CA 59.632 59.632 61.004 -1.372 RESID 7 (I): CB 38.215 38.215 38.800 -0.585 RESID 7 (I): H 8.368 8.368 8.482 -0.114 RESID 8 (F): N 125.873 125.873 125.818 0.055 RESID 8 (F): HA 5.064 5.064 5.073 -0.009 RESID 8 (F): C 171.167 171.167 173.976 -2.809 RESID 8 (F): CA 55.550 55.550 55.113 0.437 RESID 8 (F): CB 41.333 41.333 41.598 -0.265 RESID 8 (F): H 9.498 9.498 8.927 0.571 RESID 9 (E): N 119.065 119.065 121.553 -2.488 RESID 9 (E): HA 5.215 5.215 4.766 0.449 RESID 9 (E): C 176.019 176.019 176.161 -0.142 RESID 9 (E): CA 53.989 53.989 55.489 -1.500 RESID 9 (E): CB 33.411 33.411 31.101 2.310 RESID 9 (E): H 8.502 8.502 8.562 -0.060 RESID 10 (V): N 120.078 120.078 125.241 -5.163 RESID 10 (V): HA 4.135 4.135 4.343 -0.208 RESID 10 (V): C 173.177 173.177 174.521 -1.344 RESID 10 (V): CA 61.113 61.113 60.943 0.170 RESID 10 (V): CB 36.781 36.781 35.032 1.749 RESID 10 (V): H 8.581 8.581 9.194 -0.613 RESID 11 (E): N 126.482 126.482 127.005 -0.523 RESID 11 (E): HA 4.999 4.999 5.030 -0.031 RESID 11 (E): C 174.618 174.618 175.116 -0.498 RESID 11 (E): CA 54.814 54.814 55.073 -0.259 RESID 11 (E): CB 31.008 31.008 30.614 0.394 RESID 11 (E): H 7.810 7.810 8.622 -0.812 RESID 12 (L): N 126.093 126.093 127.438 -1.345 RESID 12 (L): HA 4.654 4.654 4.745 -0.091 RESID 12 (L): C 174.013 174.013 174.835 -0.822 RESID 12 (L): CA 53.174 53.174 52.737 0.437 RESID 12 (L): CB 45.866 45.866 44.336 1.530 RESID 12 (L): H 8.888 8.888 8.662 0.226 RESID 13 (A): N 126.137 126.137 130.214 -4.077 RESID 13 (A): HA 5.101 5.101 4.604 0.497 RESID 13 (A): C 177.290 177.290 176.411 0.879 RESID 13 (A): CA 49.883 49.883 51.408 -1.525 RESID 13 (A): CB 19.409 19.409 19.664 -0.255 RESID 13 (A): H 8.494 8.494 8.433 0.061 RESID 14 (K): N 120.270 120.270 125.682 -5.412 RESID 14 (K): HA 3.798 3.798 4.270 -0.472 RESID 14 (K): C 176.313 176.313 176.810 -0.497 RESID 14 (K): CA 57.798 57.798 55.990 1.808 RESID 14 (K): CB 33.913 33.913 32.105 1.808 RESID 14 (K): H 8.486 8.486 8.673 -0.187 RESID 15 (N): N 117.746 117.746 116.517 1.229 RESID 15 (N): HA 4.824 4.824 4.301 0.523 RESID 15 (N): CA 52.779 52.779 56.041 -3.262 RESID 15 (N): CB 40.122 40.122 38.273 1.849 RESID 15 (N): H 8.139 8.139 8.268 -0.129 RESID 16 (D): HA 4.301 4.301 4.691 -0.390 RESID 16 (D): C 175.367 175.367 175.782 -0.415 RESID 16 (D): CA 55.452 55.452 53.331 2.121 RESID 16 (D): CB 39.456 39.456 42.913 -3.457 RESID 17 (N): N 111.793 111.793 116.864 -5.071 RESID 17 (N): HA 4.380 4.380 4.402 -0.022 RESID 17 (N): C 174.599 174.599 174.571 0.028 RESID 17 (N): CA 53.793 53.793 54.410 -0.617 RESID 17 (N): CB 38.716 38.716 37.826 0.890 RESID 17 (N): H 8.698 8.698 8.475 0.223 RESID 18 (S): N 112.321 112.321 119.117 -6.796 RESID 18 (S): HA 4.827 4.827 4.657 0.170 RESID 18 (S): CA 56.795 56.795 57.533 -0.739 RESID 18 (S): CB 64.855 64.855 64.042 0.813 RESID 18 (S): H 7.989 7.989 8.373 -0.384 RESID 19 (L): N 127.097 127.097 125.210 1.887 RESID 19 (L): HA 4.166 4.166 4.263 -0.098 RESID 19 (L): C 177.329 177.329 178.090 -0.761 RESID 19 (L): CA 56.513 56.513 56.204 0.309 RESID 19 (L): CB 43.319 43.319 42.274 1.045 RESID 19 (L): H 9.247 9.247 8.681 0.566 RESID 20 (G): N 104.340 104.340 105.190 -0.850 RESID 20 (G): C 175.984 175.984 173.864 2.120 RESID 20 (G): CA 46.799 46.799 45.158 1.641 RESID 20 (G): H 8.664 8.664 8.405 0.259 RESID 21 (I): N 115.279 115.279 117.653 -2.374 RESID 21 (I): HA 4.996 4.996 4.783 0.213 RESID 21 (I): C 175.972 175.972 175.419 0.553 RESID 21 (I): CA 59.781 59.781 59.581 0.200 RESID 21 (I): CB 42.622 42.622 41.375 1.247 RESID 21 (I): H 7.614 7.614 7.699 -0.085 RESID 22 (C): N 122.210 122.210 123.184 -0.974 RESID 22 (C): HA 5.271 5.271 5.027 0.244 RESID 22 (C): C 175.904 175.904 172.746 3.158 RESID 22 (C): CA 51.945 51.945 57.267 -5.322 RESID 22 (C): CB 35.192 35.192 30.639 4.553 RESID 22 (C): H 8.506 8.506 8.560 -0.054 RESID 23 (V): N 117.739 117.739 117.457 0.282 RESID 23 (V): HA 5.467 5.467 5.232 0.235 RESID 23 (V): C 173.821 173.821 173.750 0.071 RESID 23 (V): CA 59.820 59.820 60.228 -0.408 RESID 23 (V): CB 35.755 35.755 35.525 0.230 RESID 23 (V): H 9.203 9.203 8.454 0.749 RESID 24 (T): N 114.753 114.753 114.471 0.282 RESID 24 (T): HA 4.649 4.649 4.733 -0.084 RESID 24 (T): C 171.786 171.786 173.078 -1.292 RESID 24 (T): CA 59.529 59.529 59.416 0.113 RESID 24 (T): CB 70.563 70.563 70.385 0.179 RESID 24 (T): H 9.237 9.237 8.793 0.444 RESID 25 (G): N 111.927 111.927 110.000 1.927 RESID 25 (G): C 174.099 174.099 172.935 1.164 RESID 25 (G): CA 44.612 44.612 45.033 -0.422 RESID 25 (G): H 8.291 8.291 8.684 -0.393 RESID 26 (G): N 107.140 107.140 109.534 -2.394 RESID 26 (G): C 176.180 176.180 174.645 1.535 RESID 26 (G): CA 43.803 43.803 46.184 -2.381 RESID 26 (G): H 7.545 7.545 8.405 -0.860 RESID 27 (V): N 116.837 116.837 120.741 -3.904 RESID 27 (V): HA 4.126 4.126 3.960 0.166 RESID 27 (V): C 175.764 175.764 175.310 0.454 RESID 27 (V): CA 63.795 63.795 62.537 1.258 RESID 27 (V): CB 31.983 31.983 29.929 2.054 RESID 27 (V): H 8.091 8.091 8.221 -0.130 RESID 28 (N): N 117.997 117.997 115.171 2.826 RESID 28 (N): HA 4.809 4.809 4.476 0.333 RESID 28 (N): C 174.860 174.860 174.553 0.307 RESID 28 (N): CA 53.455 53.455 53.948 -0.493 RESID 28 (N): CB 37.747 37.747 36.797 0.950 RESID 28 (N): H 8.795 8.795 8.369 0.426 RESID 29 (T): N 111.381 111.381 113.689 -2.308 RESID 29 (T): HA 4.689 4.689 4.598 0.091 RESID 29 (T): CA 61.526 61.526 60.948 0.578 RESID 29 (T): CB 70.889 70.889 69.958 0.931 RESID 29 (T): H 7.858 7.858 8.185 -0.327 RESID 30 (S): N 114.070 114.070 115.695 -1.625 RESID 30 (S): HA 4.535 4.535 4.210 0.325 RESID 30 (S): C 174.879 174.879 174.221 0.658 RESID 30 (S): CA 58.380 58.380 60.033 -1.653 RESID 30 (S): CB 63.532 63.532 63.001 0.531 RESID 30 (S): H 8.433 8.433 8.652 -0.219 RESID 31 (V): N 118.337 118.337 116.410 1.927 RESID 31 (V): HA 4.091 4.091 4.180 -0.089 RESID 31 (V): C 176.528 176.528 176.309 0.219 RESID 31 (V): CA 62.145 62.145 61.290 0.855 RESID 31 (V): CB 32.500 32.500 32.412 0.088 RESID 31 (V): H 7.588 7.588 7.376 0.212 RESID 32 (R): N 124.670 124.670 128.840 -4.170 RESID 32 (R): HA 4.011 4.011 4.017 -0.006 RESID 32 (R): CA 57.972 57.972 59.462 -1.490 RESID 32 (R): CB 29.575 29.575 29.972 -0.397 RESID 32 (R): H 8.511 8.511 8.830 -0.319 RESID 33 (H): HA 4.573 4.573 4.557 0.016 RESID 33 (H): C 175.064 175.064 175.624 -0.560 RESID 33 (H): CA 56.831 56.831 54.941 1.890 RESID 33 (H): CB 29.118 29.118 29.911 -0.793 RESID 34 (G): N 109.531 109.531 108.516 1.015 RESID 34 (G): C 174.582 174.582 173.952 0.630 RESID 34 (G): CA 46.581 46.581 45.496 1.085 RESID 34 (G): H 8.471 8.471 7.658 0.813 RESID 35 (G): N 105.151 105.151 106.211 -1.060 RESID 35 (G): C 170.505 170.505 174.014 -3.509 RESID 35 (G): CA 44.577 44.577 43.931 0.646 RESID 35 (G): H 7.833 7.833 7.828 0.005 RESID 36 (I): N 119.676 119.676 123.928 -4.252 RESID 36 (I): HA 4.712 4.712 4.611 0.101 RESID 36 (I): C 174.641 174.641 175.064 -0.423 RESID 36 (I): CA 57.084 57.084 58.689 -1.605 RESID 36 (I): CB 35.732 35.732 36.329 -0.597 RESID 36 (I): H 8.350 8.350 7.568 0.782 RESID 37 (Y): N 123.307 123.307 126.983 -3.676 RESID 37 (Y): HA 5.307 5.307 5.306 0.001 RESID 37 (Y): C 176.165 176.165 176.130 0.035 RESID 37 (Y): CA 55.847 55.847 56.315 -0.468 RESID 37 (Y): CB 42.329 42.329 41.840 0.489 RESID 37 (Y): H 8.892 8.892 9.014 -0.122 RESID 38 (V): N 120.580 120.580 121.436 -0.856 RESID 38 (V): HA 3.736 3.736 4.045 -0.309 RESID 38 (V): C 175.983 175.983 176.208 -0.225 RESID 38 (V): CA 64.670 64.670 64.722 -0.052 RESID 38 (V): CB 31.528 31.528 31.478 0.050 RESID 38 (V): H 9.365 9.365 9.010 0.355 RESID 39 (K): N 133.297 133.297 130.408 2.889 RESID 39 (K): HA 4.385 4.385 4.492 -0.107 RESID 39 (K): C 174.520 174.520 175.303 -0.783 RESID 39 (K): CA 56.509 56.509 55.916 0.593 RESID 39 (K): CB 34.634 34.634 34.871 -0.237 RESID 39 (K): H 9.560 9.560 8.614 0.946 RESID 40 (A): N 118.155 118.155 121.679 -3.524 RESID 40 (A): HA 4.505 4.505 4.696 -0.191 RESID 40 (A): C 174.639 174.639 174.969 -0.330 RESID 40 (A): CA 51.795 51.795 51.574 0.221 RESID 40 (A): CB 22.480 22.480 21.674 0.805 RESID 40 (A): H 7.498 7.498 7.490 0.008 RESID 41 (V): N 121.634 121.634 121.023 0.611 RESID 41 (V): HA 4.409 4.409 4.560 -0.151 RESID 41 (V): C 175.829 175.829 175.381 0.448 RESID 41 (V): CA 61.304 61.304 60.569 0.735 RESID 41 (V): CB 32.195 32.195 35.078 -2.883 RESID 41 (V): H 8.634 8.634 8.367 0.267 RESID 42 (I): N 128.094 128.094 128.040 0.054 RESID 42 (I): HA 4.146 4.146 4.334 -0.188 RESID 42 (I): CA 58.646 58.646 59.307 -0.661 RESID 42 (I): CB 38.005 38.005 38.681 -0.676 RESID 42 (I): H 7.944 7.944 8.878 -0.934 RESID 43 (P): HA 4.451 4.451 4.451 -0.000 RESID 43 (P): C 177.234 177.234 176.731 0.503 RESID 43 (P): CA 64.197 64.197 63.630 0.567 RESID 43 (P): CB 31.845 31.845 31.460 0.385 RESID 44 (Q): N 116.825 116.825 115.869 0.956 RESID 44 (Q): HA 3.849 3.849 3.943 -0.094 RESID 44 (Q): C 175.752 175.752 175.581 0.171 RESID 44 (Q): CA 58.132 58.132 56.958 1.174 RESID 44 (Q): CB 26.474 26.474 26.994 -0.520 RESID 44 (Q): H 9.345 9.345 8.769 0.576 RESID 45 (G): N 106.186 106.186 105.358 0.828 RESID 45 (G): C 174.374 174.374 174.121 0.253 RESID 45 (G): CA 44.724 44.724 44.154 0.570 RESID 45 (G): H 7.887 7.887 7.765 0.122 RESID 46 (A): N 120.843 120.843 123.013 -2.170 RESID 46 (A): HA 4.059 4.059 3.970 0.089 RESID 46 (A): C 180.628 180.628 179.606 1.022 RESID 46 (A): CA 55.035 55.035 55.732 -0.697 RESID 46 (A): CB 18.622 18.622 18.759 -0.137 RESID 46 (A): H 8.907 8.907 8.673 0.234 RESID 47 (A): N 118.721 118.721 120.537 -1.816 RESID 47 (A): HA 4.071 4.071 3.954 0.117 RESID 47 (A): C 180.589 180.589 179.611 0.978 RESID 47 (A): CA 54.846 54.846 54.982 -0.136 RESID 47 (A): CB 18.769 18.769 17.942 0.827 RESID 47 (A): H 7.856 7.856 8.335 -0.479 RESID 48 (E): N 124.373 124.373 119.042 5.331 RESID 48 (E): HA 3.809 3.809 3.904 -0.095 RESID 48 (E): C 178.120 178.120 178.966 -0.846 RESID 48 (E): CA 59.857 59.857 58.171 1.686 RESID 48 (E): CB 29.619 29.619 29.206 0.413 RESID 48 (E): H 9.195 9.195 8.441 0.754 RESID 49 (S): N 113.220 113.220 114.315 -1.095 RESID 49 (S): HA 4.099 4.099 4.220 -0.121 RESID 49 (S): C 175.707 175.707 176.810 -1.103 RESID 49 (S): CA 61.168 61.168 61.341 -0.173 RESID 49 (S): CB 62.775 62.775 63.212 -0.437 RESID 49 (S): H 8.020 8.020 8.341 -0.321 RESID 50 (D): N 120.022 120.022 119.568 0.454 RESID 50 (D): HA 4.380 4.380 4.461 -0.081 RESID 50 (D): C 177.650 177.650 177.460 0.190 RESID 50 (D): CA 57.197 57.197 55.250 1.947 RESID 50 (D): CB 44.235 44.235 41.496 2.739 RESID 50 (D): H 7.579 7.579 8.007 -0.428 RESID 51 (G): N 102.979 102.979 107.896 -4.917 RESID 51 (G): C 175.026 175.026 175.298 -0.272 RESID 51 (G): CA 46.346 46.346 46.199 0.147 RESID 51 (G): H 7.364 7.364 8.181 -0.817 RESID 52 (R): N 117.501 117.501 119.757 -2.256 RESID 52 (R): HA 4.308 4.308 4.157 0.151 RESID 52 (R): C 175.898 175.898 176.472 -0.574 RESID 52 (R): CA 57.904 57.904 57.990 -0.086 RESID 52 (R): CB 32.999 32.999 30.668 2.331 RESID 52 (R): H 7.958 7.958 8.114 -0.156 RESID 53 (I): N 120.028 120.028 118.153 1.875 RESID 53 (I): HA 4.232 4.232 4.338 -0.106 RESID 53 (I): C 173.773 173.773 174.035 -0.262 RESID 53 (I): CA 61.429 61.429 60.127 1.302 RESID 53 (I): CB 39.699 39.699 40.831 -1.132 RESID 53 (I): H 8.223 8.223 7.238 0.985 RESID 54 (H): N 123.681 123.681 121.670 2.011 RESID 54 (H): HA 4.801 4.801 4.975 -0.174 RESID 54 (H): C 173.826 173.826 174.605 -0.779 RESID 54 (H): CA 54.885 54.885 55.165 -0.280 RESID 54 (H): CB 33.499 33.499 33.315 0.184 RESID 54 (H): H 9.073 9.073 8.586 0.487 RESID 55 (K): N 120.814 120.814 121.115 -0.301 RESID 55 (K): HA 3.610 3.610 4.013 -0.403 RESID 55 (K): C 177.014 177.014 177.325 -0.311 RESID 55 (K): CA 58.433 58.433 57.914 0.519 RESID 55 (K): CB 32.360 32.360 32.594 -0.235 RESID 55 (K): H 8.715 8.715 8.900 -0.185 RESID 56 (G): N 114.423 114.423 114.916 -0.493 RESID 56 (G): C 174.469 174.469 174.096 0.373 RESID 56 (G): CA 44.838 44.838 45.315 -0.476 RESID 56 (G): H 9.128 9.128 8.709 0.419 RESID 57 (D): N 121.735 121.735 122.027 -0.292 RESID 57 (D): HA 4.883 4.883 4.979 -0.096 RESID 57 (D): C 174.808 174.808 174.799 0.009 RESID 57 (D): CA 55.827 55.827 53.773 2.054 RESID 57 (D): CB 41.055 41.055 42.633 -1.578 RESID 57 (D): H 8.033 8.033 7.591 0.442 RESID 58 (R): N 123.530 123.530 122.861 0.669 RESID 58 (R): HA 4.638 4.638 4.454 0.184 RESID 58 (R): C 175.641 175.641 174.674 0.967 RESID 58 (R): CA 54.700 54.700 54.148 0.552 RESID 58 (R): CB 33.631 33.631 30.820 2.811 RESID 58 (R): H 9.097 9.097 8.510 0.587 RESID 59 (V): N 126.202 126.202 125.650 0.552 RESID 59 (V): HA 3.905 3.905 4.450 -0.545 RESID 59 (V): C 174.515 174.515 175.140 -0.625 RESID 59 (V): CA 62.152 62.152 61.743 0.409 RESID 59 (V): CB 31.074 31.074 32.814 -1.740 RESID 59 (V): H 8.898 8.898 8.684 0.214 RESID 60 (L): N 127.209 127.209 121.234 5.975 RESID 60 (L): HA 4.320 4.320 4.739 -0.419 RESID 60 (L): C 178.352 178.352 176.097 2.255 RESID 60 (L): CA 56.161 56.161 54.763 1.398 RESID 60 (L): CB 42.625 42.625 43.207 -0.582 RESID 60 (L): H 9.193 9.193 8.710 0.483 RESID 61 (A): N 118.965 118.965 120.192 -1.227 RESID 61 (A): HA 4.939 4.939 5.378 -0.439 RESID 61 (A): C 175.332 175.332 175.386 -0.054 RESID 61 (A): CA 52.292 52.292 50.243 2.049 RESID 61 (A): CB 22.086 22.086 22.787 -0.701 RESID 61 (A): H 7.759 7.759 7.443 0.316 RESID 62 (V): N 119.695 119.695 119.765 -0.070 RESID 62 (V): HA 4.484 4.484 4.596 -0.112 RESID 62 (V): C 175.538 175.538 175.992 -0.454 RESID 62 (V): CA 60.537 60.537 61.283 -0.746 RESID 62 (V): CB 33.961 33.961 34.026 -0.065 RESID 62 (V): H 8.218 8.218 8.183 0.035 RESID 63 (N): N 128.940 128.940 128.214 0.726 RESID 63 (N): HA 4.571 4.571 4.354 0.217 RESID 63 (N): C 175.155 175.155 175.613 -0.458 RESID 63 (N): CA 54.459 54.459 54.356 0.103 RESID 63 (N): CB 36.919 36.919 38.086 -1.167 RESID 63 (N): H 10.387 10.387 9.514 0.873 RESID 64 (G): N 103.432 103.432 102.042 1.390 RESID 64 (G): C 173.902 173.902 174.154 -0.252 RESID 64 (G): CA 45.197 45.197 45.144 0.053 RESID 64 (G): H 9.094 9.094 8.662 0.432 RESID 65 (V): N 123.418 123.418 122.118 1.300 RESID 65 (V): HA 3.976 3.976 4.141 -0.165 RESID 65 (V): C 175.675 175.675 175.391 0.284 RESID 65 (V): CA 62.062 62.062 61.466 0.596 RESID 65 (V): CB 31.829 31.829 32.587 -0.759 RESID 65 (V): H 7.948 7.948 7.784 0.164 RESID 66 (S): N 121.122 121.122 124.585 -3.463 RESID 66 (S): HA 4.365 4.365 4.429 -0.064 RESID 66 (S): C 176.402 176.402 174.244 2.158 RESID 66 (S): CA 58.310 58.310 58.816 -0.506 RESID 66 (S): CB 63.651 63.651 63.398 0.253 RESID 66 (S): H 8.671 8.671 8.685 -0.014 RESID 67 (L): N 125.351 125.351 126.158 -0.807 RESID 67 (L): HA 4.440 4.440 4.529 -0.089 RESID 67 (L): C 176.359 176.359 176.463 -0.104 RESID 67 (L): CA 53.867 53.867 53.946 -0.079 RESID 67 (L): CB 40.981 40.981 40.824 0.157 RESID 67 (L): H 8.205 8.205 8.329 -0.124 RESID 68 (E): N 123.211 123.211 120.564 2.647 RESID 68 (E): HA 4.046 4.046 4.146 -0.100 RESID 68 (E): C 177.820 177.820 177.528 0.292 RESID 68 (E): CA 58.535 58.535 56.975 1.560 RESID 68 (E): CB 29.080 29.080 29.342 -0.262 RESID 68 (E): H 8.300 8.300 8.152 0.148 RESID 69 (G): N 115.507 115.507 112.774 2.733 RESID 69 (G): C 173.652 173.652 174.165 -0.513 RESID 69 (G): CA 45.347 45.347 44.865 0.482 RESID 69 (G): H 8.945 8.945 8.939 0.006 RESID 70 (A): N 122.308 122.308 123.904 -1.596 RESID 70 (A): HA 4.490 4.490 4.416 0.074 RESID 70 (A): C 179.583 179.583 177.304 2.279 RESID 70 (A): CA 52.484 52.484 51.818 0.666 RESID 70 (A): CB 19.588 19.588 20.222 -0.634 RESID 70 (A): H 7.882 7.882 7.230 0.652 RESID 71 (T): N 111.173 111.173 112.854 -1.681 RESID 71 (T): HA 4.526 4.526 4.495 0.031 RESID 71 (T): C 174.660 174.660 176.078 -1.418 RESID 71 (T): CA 60.732 60.732 60.787 -0.055 RESID 71 (T): CB 71.196 71.196 70.659 0.537 RESID 71 (T): H 8.185 8.185 8.459 -0.274 RESID 72 (H): N 121.107 121.107 119.640 1.467 RESID 72 (H): HA 4.001 4.001 4.541 -0.540 RESID 72 (H): C 176.702 176.702 177.518 -0.816 RESID 72 (H): CA 61.452 61.452 59.203 2.249 RESID 72 (H): CB 30.309 30.309 29.332 0.977 RESID 72 (H): H 9.077 9.077 8.899 0.178 RESID 73 (K): N 116.672 116.672 118.543 -1.871 RESID 73 (K): HA 3.756 3.756 3.909 -0.153 RESID 73 (K): C 178.603 178.603 178.985 -0.382 RESID 73 (K): CA 60.022 60.022 59.504 0.518 RESID 73 (K): CB 32.460 32.460 31.551 0.909 RESID 73 (K): H 8.473 8.473 7.823 0.650 RESID 74 (Q): N 116.558 116.558 118.652 -2.094 RESID 74 (Q): HA 3.932 3.932 4.077 -0.145 RESID 74 (Q): C 179.891 179.891 178.526 1.365 RESID 74 (Q): CA 58.571 58.571 58.749 -0.179 RESID 74 (Q): CB 28.325 28.325 28.444 -0.119 RESID 74 (Q): H 7.568 7.568 7.727 -0.159 RESID 75 (A): N 123.337 123.337 121.872 1.465 RESID 75 (A): HA 3.794 3.794 4.071 -0.277 RESID 75 (A): C 178.309 178.309 178.937 -0.628 RESID 75 (A): CA 55.668 55.668 55.228 0.439 RESID 75 (A): CB 19.368 19.368 18.350 1.018 RESID 75 (A): H 8.320 8.320 8.079 0.241 RESID 76 (V): N 118.172 118.172 118.888 -0.716 RESID 76 (V): HA 3.187 3.187 3.711 -0.524 RESID 76 (V): C 179.705 179.705 177.551 2.154 RESID 76 (V): CA 67.152 67.152 66.106 1.046 RESID 76 (V): CB 31.175 31.175 31.612 -0.437 RESID 76 (V): H 8.122 8.122 7.274 0.848 RESID 77 (C): N 116.979 116.979 118.164 -1.185 RESID 77 (C): HA 4.201 4.201 4.049 0.152 RESID 77 (C): C 177.004 177.004 177.555 -0.551 RESID 77 (C): CA 61.892 61.892 63.320 -1.428 RESID 77 (C): CB 36.543 36.543 25.366 11.177 RESID 77 (C): H 8.327 8.327 8.393 -0.066 RESID 78 (T): N 117.521 117.521 116.846 0.675 RESID 78 (T): HA 3.867 3.867 3.897 -0.030 RESID 78 (T): C 176.306 176.306 176.230 0.076 RESID 78 (T): CA 67.197 67.197 66.725 0.472 RESID 78 (T): CB 68.145 68.145 68.607 -0.462 RESID 78 (T): H 8.259 8.259 8.052 0.207 RESID 79 (L): N 119.714 119.714 121.122 -1.408 RESID 79 (L): HA 3.836 3.836 3.948 -0.112 RESID 79 (L): CA 57.950 57.950 57.737 0.213 RESID 79 (L): CB 41.628 41.628 41.351 0.277 RESID 79 (L): H 7.748 7.748 7.427 0.321 RESID 80 (R): N 119.613 119.613 117.400 2.213 RESID 80 (R): HA 4.115 4.115 3.980 0.135 RESID 80 (R): C 177.905 177.905 177.908 -0.003 RESID 80 (R): CA 58.462 58.462 59.090 -0.628 RESID 80 (R): CB 30.770 30.770 30.027 0.743 RESID 80 (R): H 7.944 7.944 7.918 0.026 RESID 81 (N): N 119.257 119.257 113.951 5.306 RESID 81 (N): HA 4.961 4.961 4.835 0.126 RESID 81 (N): C 175.030 175.030 175.497 -0.467 RESID 81 (N): CA 52.806 52.806 53.272 -0.466 RESID 81 (N): CB 37.454 37.454 39.221 -1.767 RESID 81 (N): H 7.843 7.843 7.900 -0.057 RESID 82 (T): N 109.817 109.817 113.160 -3.343 RESID 82 (T): HA 4.391 4.391 4.511 -0.120 RESID 82 (T): C 175.114 175.114 175.538 -0.424 RESID 82 (T): CA 60.155 60.155 61.894 -1.739 RESID 82 (T): CB 72.327 72.327 70.483 1.844 RESID 82 (T): H 7.514 7.514 7.618 -0.104 RESID 83 (G): N 109.536 109.536 107.224 2.312 RESID 83 (G): C 173.492 173.492 174.807 -1.315 RESID 83 (G): CA 44.126 44.126 44.101 0.025 RESID 83 (G): H 8.406 8.406 8.662 -0.256 RESID 84 (Q): N 117.293 117.293 116.926 0.367 RESID 84 (Q): HA 3.968 3.968 4.129 -0.161 RESID 84 (Q): C 175.351 175.351 175.368 -0.017 RESID 84 (Q): CA 58.512 58.512 57.542 0.970 RESID 84 (Q): CB 29.023 29.023 29.103 -0.080 RESID 84 (Q): H 8.218 8.218 8.536 -0.318 RESID 85 (V): N 116.238 116.238 119.010 -2.772 RESID 85 (V): HA 4.692 4.692 4.629 0.063 RESID 85 (V): C 175.864 175.864 174.769 1.095 RESID 85 (V): CA 61.342 61.342 61.281 0.062 RESID 85 (V): CB 33.374 33.374 34.042 -0.668 RESID 85 (V): H 7.715 7.715 7.571 0.144 RESID 86 (V): N 128.273 128.273 125.900 2.373 RESID 86 (V): HA 4.524 4.524 4.478 0.046 RESID 86 (V): C 173.320 173.320 174.414 -1.094 RESID 86 (V): CA 60.786 60.786 60.376 0.410 RESID 86 (V): CB 35.105 35.105 35.247 -0.142 RESID 86 (V): H 9.034 9.034 8.744 0.290 RESID 87 (H): N 126.224 126.224 125.464 0.760 RESID 87 (H): HA 5.037 5.037 4.889 0.148 RESID 87 (H): C 174.442 174.442 174.637 -0.195 RESID 87 (H): CA 55.758 55.758 55.794 -0.035 RESID 87 (H): CB 31.501 31.501 29.488 2.013 RESID 87 (H): H 8.761 8.761 8.934 -0.173 RESID 88 (L): N 126.604 126.604 125.089 1.515 RESID 88 (L): HA 4.969 4.969 4.951 0.018 RESID 88 (L): C 173.306 173.306 174.495 -1.189 RESID 88 (L): CA 53.649 53.649 53.559 0.090 RESID 88 (L): CB 45.288 45.288 45.401 -0.113 RESID 88 (L): H 9.045 9.045 9.322 -0.277 RESID 89 (L): N 124.501 124.501 124.252 0.249 RESID 89 (L): HA 4.721 4.721 4.774 -0.053 RESID 89 (L): C 175.180 175.180 174.313 0.867 RESID 89 (L): CA 53.738 53.738 53.378 0.360 RESID 89 (L): CB 45.366 45.366 44.912 0.454 RESID 89 (L): H 7.977 7.977 8.664 -0.687 RESID 90 (L): N 127.520 127.520 126.026 1.494 RESID 90 (L): HA 5.289 5.289 4.980 0.309 RESID 90 (L): C 173.616 173.616 175.163 -1.547 RESID 90 (L): CA 54.155 54.155 53.743 0.412 RESID 90 (L): CB 46.020 46.020 46.278 -0.258 RESID 90 (L): H 8.896 8.896 8.484 0.412 RESID 91 (E): N 118.964 118.964 120.699 -1.735 RESID 91 (E): HA 5.086 5.086 5.137 -0.051 RESID 91 (E): C 176.652 176.652 176.009 0.643 RESID 91 (E): CA 53.818 53.818 55.046 -1.228 RESID 91 (E): CB 33.906 33.906 32.962 0.944 RESID 91 (E): H 8.825 8.825 8.137 0.688 RESID 92 (K): N 128.805 128.805 123.622 5.183 RESID 92 (K): HA 4.369 4.369 4.369 -0.000 RESID 92 (K): C 178.011 178.011 176.953 1.058 RESID 92 (K): CA 56.340 56.340 56.739 -0.398 RESID 92 (K): CB 32.069 32.069 33.146 -1.077 RESID 92 (K): H 9.333 9.333 9.013 0.320 RESID 93 (G): N 117.774 117.774 107.161 10.613 RESID 93 (G): C 173.157 173.157 173.391 -0.234 RESID 93 (G): CA 45.175 45.175 44.703 0.472 RESID 93 (G): H 9.735 9.735 8.611 1.124 RESID 94 (Q): N 116.912 116.912 118.595 -1.683 RESID 94 (Q): HA 4.264 4.264 4.836 -0.572 RESID 94 (Q): C 175.955 175.955 175.539 0.416 RESID 94 (Q): CA 55.501 55.501 55.028 0.473 RESID 94 (Q): CB 29.718 29.718 29.990 -0.272 RESID 94 (Q): H 8.243 8.243 8.092 0.151 RESID 95 (S): N 118.157 118.157 117.616 0.541 RESID 95 (S): HA 4.662 4.662 4.869 -0.207 RESID 95 (S): CA 56.615 56.615 56.495 0.120 RESID 95 (S): CB 63.203 63.203 62.631 0.572 RESID 95 (S): H 8.396 8.396 8.303 0.093 RESID 96 (P): HA 4.477 4.477 4.530 -0.053 RESID 96 (P): C 176.303 176.303 176.661 -0.358 RESID 96 (P): CA 63.514 63.514 62.914 0.600 RESID 96 (P): CB 31.929 31.929 32.148 -0.219 N HA C CA CB H RESID 3 (K): 3.604 0.120 ----- -1.222 -0.366 -0.079 RESID 4 (P): ----- -0.388 -0.128 0.477 0.261 ----- RESID 5 (G): 0.226 ----- -0.619 0.175 ----- 1.189 RESID 6 (D): -0.400 -0.094 0.150 -0.066 -0.825 0.634 RESID 7 (I): -0.954 0.466 0.412 -1.372 -0.585 -0.114 RESID 8 (F): 0.055 -0.009 -2.809 0.437 -0.265 0.571 RESID 9 (E): -2.488 0.449 -0.142 -1.500 2.310 -0.060 RESID 10 (V): -5.163 -0.208 -1.344 0.170 1.749 -0.613 RESID 11 (E): -0.523 -0.031 -0.498 -0.259 0.394 -0.812 RESID 12 (L): -1.345 -0.091 -0.822 0.437 1.530 0.226 RESID 13 (A): -4.077 0.497 0.879 -1.525 -0.255 0.061 RESID 14 (K): -5.412 -0.472 -0.497 1.808 1.808 -0.187 RESID 15 (N): 1.229 0.523 ----- -3.262 1.849 -0.129 RESID 16 (D): ----- -0.390 -0.415 2.121 -3.457 ----- RESID 17 (N): -5.071 -0.022 0.028 -0.617 0.890 0.223 RESID 18 (S): -6.796 0.170 ----- -0.739 0.813 -0.384 RESID 19 (L): 1.887 -0.098 -0.761 0.309 1.045 0.566 RESID 20 (G): -0.850 ----- 2.120 1.641 ----- 0.259 RESID 21 (I): -2.374 0.213 0.553 0.200 1.247 -0.085 RESID 22 (C): -0.974 0.244 3.158 -5.322 4.553 -0.054 RESID 23 (V): 0.282 0.235 0.071 -0.408 0.230 0.749 RESID 24 (T): 0.282 -0.084 -1.292 0.113 0.179 0.444 RESID 25 (G): 1.927 ----- 1.164 -0.422 ----- -0.393 RESID 26 (G): -2.394 ----- 1.535 -2.381 ----- -0.860 RESID 27 (V): -3.904 0.166 0.454 1.258 2.054 -0.130 RESID 28 (N): 2.826 0.333 0.307 -0.493 0.950 0.426 RESID 29 (T): -2.308 0.091 ----- 0.578 0.931 -0.327 RESID 30 (S): -1.625 0.325 0.658 -1.653 0.531 -0.219 RESID 31 (V): 1.927 -0.089 0.219 0.855 0.088 0.212 RESID 32 (R): -4.170 -0.006 ----- -1.490 -0.397 -0.319 RESID 33 (H): ----- 0.016 -0.560 1.890 -0.793 ----- RESID 34 (G): 1.015 ----- 0.630 1.085 ----- 0.813 RESID 35 (G): -1.060 ----- -3.509 0.646 ----- 0.005 RESID 36 (I): -4.252 0.101 -0.423 -1.605 -0.597 0.782 RESID 37 (Y): -3.676 0.001 0.035 -0.468 0.489 -0.122 RESID 38 (V): -0.856 -0.309 -0.225 -0.052 0.050 0.355 RESID 39 (K): 2.889 -0.107 -0.783 0.593 -0.237 0.946 RESID 40 (A): -3.524 -0.191 -0.330 0.221 0.805 0.008 RESID 41 (V): 0.611 -0.151 0.448 0.735 -2.883 0.267 RESID 42 (I): 0.054 -0.188 ----- -0.661 -0.676 -0.934 RESID 43 (P): ----- -0.000 0.503 0.567 0.385 ----- RESID 44 (Q): 0.956 -0.094 0.171 1.174 -0.520 0.576 RESID 45 (G): 0.828 ----- 0.253 0.570 ----- 0.122 RESID 46 (A): -2.170 0.089 1.022 -0.697 -0.137 0.234 RESID 47 (A): -1.816 0.117 0.978 -0.136 0.827 -0.479 RESID 48 (E): 5.331 -0.095 -0.846 1.686 0.413 0.754 RESID 49 (S): -1.095 -0.121 -1.103 -0.173 -0.437 -0.321 RESID 50 (D): 0.454 -0.081 0.190 1.947 2.739 -0.428 RESID 51 (G): -4.917 ----- -0.272 0.147 ----- -0.817 RESID 52 (R): -2.256 0.151 -0.574 -0.086 2.331 -0.156 RESID 53 (I): 1.875 -0.106 -0.262 1.302 -1.132 0.985 RESID 54 (H): 2.011 -0.174 -0.779 -0.280 0.184 0.487 RESID 55 (K): -0.301 -0.403 -0.311 0.519 -0.235 -0.185 RESID 56 (G): -0.493 ----- 0.373 -0.476 ----- 0.419 RESID 57 (D): -0.292 -0.096 0.009 2.054 -1.578 0.442 RESID 58 (R): 0.669 0.184 0.967 0.552 2.811 0.587 RESID 59 (V): 0.552 -0.545 -0.625 0.409 -1.740 0.214 RESID 60 (L): 5.975 -0.419 2.255 1.398 -0.582 0.483 RESID 61 (A): -1.227 -0.439 -0.054 2.049 -0.701 0.316 RESID 62 (V): -0.070 -0.112 -0.454 -0.746 -0.065 0.035 RESID 63 (N): 0.726 0.217 -0.458 0.103 -1.167 0.873 RESID 64 (G): 1.390 ----- -0.252 0.053 ----- 0.432 RESID 65 (V): 1.300 -0.165 0.284 0.596 -0.759 0.164 RESID 66 (S): -3.463 -0.064 2.158 -0.506 0.253 -0.014 RESID 67 (L): -0.807 -0.089 -0.104 -0.079 0.157 -0.124 RESID 68 (E): 2.647 -0.100 0.292 1.560 -0.262 0.148 RESID 69 (G): 2.733 ----- -0.513 0.482 ----- 0.006 RESID 70 (A): -1.596 0.074 2.279 0.666 -0.634 0.652 RESID 71 (T): -1.681 0.031 -1.418 -0.055 0.537 -0.274 RESID 72 (H): 1.467 -0.540 -0.816 2.249 0.977 0.178 RESID 73 (K): -1.871 -0.153 -0.382 0.518 0.909 0.650 RESID 74 (Q): -2.094 -0.145 1.365 -0.179 -0.119 -0.159 RESID 75 (A): 1.465 -0.277 -0.628 0.439 1.018 0.241 RESID 76 (V): -0.716 -0.524 2.154 1.046 -0.437 0.848 RESID 77 (C): -1.185 0.152 -0.551 -1.428 11.177 -0.066 RESID 78 (T): 0.675 -0.030 0.076 0.472 -0.462 0.207 RESID 79 (L): -1.408 -0.112 ----- 0.213 0.277 0.321 RESID 80 (R): 2.213 0.135 -0.003 -0.628 0.743 0.026 RESID 81 (N): 5.306 0.126 -0.467 -0.466 -1.767 -0.057 RESID 82 (T): -3.343 -0.120 -0.424 -1.739 1.844 -0.104 RESID 83 (G): 2.312 ----- -1.315 0.025 ----- -0.256 RESID 84 (Q): 0.367 -0.161 -0.017 0.970 -0.080 -0.318 RESID 85 (V): -2.772 0.063 1.095 0.062 -0.668 0.144 RESID 86 (V): 2.373 0.046 -1.094 0.410 -0.142 0.290 RESID 87 (H): 0.760 0.148 -0.195 -0.035 2.013 -0.173 RESID 88 (L): 1.515 0.018 -1.189 0.090 -0.113 -0.277 RESID 89 (L): 0.249 -0.053 0.867 0.360 0.454 -0.687 RESID 90 (L): 1.494 0.309 -1.547 0.412 -0.258 0.412 RESID 91 (E): -1.735 -0.051 0.643 -1.228 0.944 0.688 RESID 92 (K): 5.183 -0.000 1.058 -0.398 -1.077 0.320 RESID 93 (G): 10.613 ----- -0.234 0.472 ----- 1.124 RESID 94 (Q): -1.683 -0.572 0.416 0.473 -0.272 0.151 RESID 95 (S): 0.541 -0.207 ----- 0.120 0.572 0.093 RESID 96 (P): ----- -0.053 -0.358 0.600 -0.219 ----- DATA CS_STAT_INFO N RMS: 2.761 ppm Count: 89 Average Difference: 0.229 +/- 2.767 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 108 Average Difference: -0.032 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 87 Average Difference: 0.006 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 95 Average Difference: -0.085 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.741 ppm Count: 82 Average Difference: -0.355 +/- 1.715 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 89 Average Difference: -0.131 +/- 0.454 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.434 0.038 RESID 2 (P): C 175.867 175.867 176.110 -0.243 RESID 2 (P): CA 62.840 62.840 62.108 0.732 RESID 2 (P): CB 32.313 32.313 32.349 -0.036 RESID 3 (K): N 124.698 124.698 119.533 5.165 RESID 3 (K): HA 4.607 4.607 4.592 0.015 RESID 3 (K): CA 53.607 53.607 52.874 0.733 RESID 3 (K): CB 31.587 31.587 31.497 0.090 RESID 3 (K): H 8.933 8.933 8.349 0.584 RESID 4 (P): HA 3.941 3.941 4.283 -0.342 RESID 4 (P): C 177.504 177.504 177.245 0.259 RESID 4 (P): CA 64.512 64.512 64.395 0.117 RESID 4 (P): CB 31.670 31.670 30.844 0.826 RESID 5 (G): N 113.652 113.652 112.303 1.349 RESID 5 (G): C 174.146 174.146 173.506 0.640 RESID 5 (G): CA 45.072 45.072 44.734 0.338 RESID 5 (G): H 9.014 9.014 8.493 0.521 RESID 6 (D): N 121.766 121.766 120.932 0.834 RESID 6 (D): HA 4.671 4.671 4.833 -0.162 RESID 6 (D): C 175.762 175.762 175.262 0.500 RESID 6 (D): CA 54.899 54.899 52.929 1.970 RESID 6 (D): CB 41.406 41.406 42.534 -1.128 RESID 6 (D): H 8.489 8.489 8.077 0.412 RESID 7 (I): N 121.794 121.794 124.401 -2.607 RESID 7 (I): HA 5.333 5.333 4.787 0.546 RESID 7 (I): C 176.854 176.854 175.578 1.276 RESID 7 (I): CA 59.632 59.632 60.299 -0.667 RESID 7 (I): CB 38.215 38.215 38.982 -0.767 RESID 7 (I): H 8.368 8.368 8.522 -0.154 RESID 8 (F): N 125.873 125.873 124.781 1.092 RESID 8 (F): HA 5.064 5.064 4.972 0.092 RESID 8 (F): C 171.167 171.167 172.983 -1.816 RESID 8 (F): CA 55.550 55.550 55.380 0.170 RESID 8 (F): CB 41.333 41.333 41.470 -0.137 RESID 8 (F): H 9.498 9.498 8.807 0.691 RESID 9 (E): N 119.065 119.065 121.363 -2.298 RESID 9 (E): HA 5.215 5.215 4.925 0.290 RESID 9 (E): C 176.019 176.019 175.581 0.438 RESID 9 (E): CA 53.989 53.989 54.467 -0.478 RESID 9 (E): CB 33.411 33.411 32.867 0.544 RESID 9 (E): H 8.502 8.502 8.469 0.033 RESID 10 (V): N 120.078 120.078 124.683 -4.605 RESID 10 (V): HA 4.135 4.135 4.369 -0.234 RESID 10 (V): C 173.177 173.177 174.022 -0.845 RESID 10 (V): CA 61.113 61.113 60.846 0.267 RESID 10 (V): CB 36.781 36.781 35.059 1.722 RESID 10 (V): H 8.581 8.581 9.084 -0.503 RESID 11 (E): N 126.482 126.482 127.138 -0.656 RESID 11 (E): HA 4.999 4.999 5.003 -0.004 RESID 11 (E): C 174.618 174.618 174.831 -0.213 RESID 11 (E): CA 54.814 54.814 54.476 0.338 RESID 11 (E): CB 31.008 31.008 30.232 0.776 RESID 11 (E): H 7.810 7.810 8.545 -0.735 RESID 12 (L): N 126.093 126.093 126.419 -0.326 RESID 12 (L): HA 4.654 4.654 4.699 -0.045 RESID 12 (L): C 174.013 174.013 175.247 -1.234 RESID 12 (L): CA 53.174 53.174 52.991 0.183 RESID 12 (L): CB 45.866 45.866 44.607 1.259 RESID 12 (L): H 8.888 8.888 8.774 0.114 RESID 13 (A): N 126.137 126.137 129.262 -3.125 RESID 13 (A): HA 5.101 5.101 4.780 0.321 RESID 13 (A): C 177.290 177.290 176.796 0.494 RESID 13 (A): CA 49.883 49.883 51.175 -1.292 RESID 13 (A): CB 19.409 19.409 19.903 -0.494 RESID 13 (A): H 8.494 8.494 8.642 -0.148 RESID 14 (K): N 120.270 120.270 123.797 -3.527 RESID 14 (K): HA 3.798 3.798 4.348 -0.550 RESID 14 (K): C 176.313 176.313 176.567 -0.254 RESID 14 (K): CA 57.798 57.798 54.789 3.009 RESID 14 (K): CB 33.913 33.913 31.569 2.344 RESID 14 (K): H 8.486 8.486 8.808 -0.322 RESID 15 (N): N 117.746 117.746 117.384 0.362 RESID 15 (N): HA 4.824 4.824 4.416 0.408 RESID 15 (N): CA 52.779 52.779 54.321 -1.542 RESID 15 (N): CB 40.122 40.122 36.910 3.212 RESID 15 (N): H 8.139 8.139 7.592 0.547 RESID 16 (D): HA 4.301 4.301 4.349 -0.048 RESID 16 (D): C 175.367 175.367 175.340 0.027 RESID 16 (D): CA 55.452 55.452 55.848 -0.396 RESID 16 (D): CB 39.456 39.456 40.058 -0.602 RESID 17 (N): N 111.793 111.793 117.320 -5.527 RESID 17 (N): HA 4.380 4.380 4.891 -0.511 RESID 17 (N): C 174.599 174.599 174.356 0.243 RESID 17 (N): CA 53.793 53.793 52.640 1.153 RESID 17 (N): CB 38.716 38.716 40.815 -2.099 RESID 17 (N): H 8.698 8.698 8.613 0.085 RESID 18 (S): N 112.321 112.321 118.086 -5.765 RESID 18 (S): HA 4.827 4.827 4.601 0.226 RESID 18 (S): CA 56.795 56.795 57.987 -1.192 RESID 18 (S): CB 64.855 64.855 63.801 1.054 RESID 18 (S): H 7.989 7.989 8.366 -0.377 RESID 19 (L): N 127.097 127.097 125.401 1.696 RESID 19 (L): HA 4.166 4.166 4.269 -0.103 RESID 19 (L): C 177.329 177.329 178.227 -0.898 RESID 19 (L): CA 56.513 56.513 56.135 0.378 RESID 19 (L): CB 43.319 43.319 42.043 1.276 RESID 19 (L): H 9.247 9.247 8.570 0.677 RESID 20 (G): N 104.340 104.340 105.478 -1.138 RESID 20 (G): C 175.984 175.984 174.161 1.823 RESID 20 (G): CA 46.799 46.799 45.399 1.400 RESID 20 (G): H 8.664 8.664 8.500 0.164 RESID 21 (I): N 115.279 115.279 117.442 -2.163 RESID 21 (I): HA 4.996 4.996 5.018 -0.022 RESID 21 (I): C 175.972 175.972 175.412 0.560 RESID 21 (I): CA 59.781 59.781 59.434 0.347 RESID 21 (I): CB 42.622 42.622 41.834 0.788 RESID 21 (I): H 7.614 7.614 7.695 -0.081 RESID 22 (C): N 122.210 122.210 121.961 0.249 RESID 22 (C): HA 5.271 5.271 4.985 0.286 RESID 22 (C): C 175.904 175.904 172.791 3.113 RESID 22 (C): CA 51.945 51.945 57.292 -5.347 RESID 22 (C): CB 35.192 35.192 30.398 4.794 RESID 22 (C): H 8.506 8.506 8.568 -0.062 RESID 23 (V): N 117.739 117.739 118.508 -0.769 RESID 23 (V): HA 5.467 5.467 5.361 0.106 RESID 23 (V): C 173.821 173.821 173.864 -0.043 RESID 23 (V): CA 59.820 59.820 60.175 -0.355 RESID 23 (V): CB 35.755 35.755 35.726 0.029 RESID 23 (V): H 9.203 9.203 8.403 0.800 RESID 24 (T): N 114.753 114.753 114.293 0.460 RESID 24 (T): HA 4.649 4.649 4.778 -0.129 RESID 24 (T): C 171.786 171.786 172.993 -1.207 RESID 24 (T): CA 59.529 59.529 59.701 -0.172 RESID 24 (T): CB 70.563 70.563 70.183 0.380 RESID 24 (T): H 9.237 9.237 8.649 0.588 RESID 25 (G): N 111.927 111.927 109.763 2.164 RESID 25 (G): C 174.099 174.099 172.729 1.370 RESID 25 (G): CA 44.612 44.612 44.870 -0.258 RESID 25 (G): H 8.291 8.291 8.664 -0.373 RESID 26 (G): N 107.140 107.140 107.350 -0.210 RESID 26 (G): C 176.180 176.180 175.553 0.627 RESID 26 (G): CA 43.803 43.803 45.252 -1.449 RESID 26 (G): H 7.545 7.545 8.153 -0.608 RESID 27 (V): N 116.837 116.837 122.503 -5.666 RESID 27 (V): HA 4.126 4.126 3.968 0.158 RESID 27 (V): C 175.764 175.764 175.809 -0.045 RESID 27 (V): CA 63.795 63.795 62.342 1.453 RESID 27 (V): CB 31.983 31.983 31.097 0.886 RESID 27 (V): H 8.091 8.091 8.383 -0.292 RESID 28 (N): N 117.997 117.997 117.569 0.428 RESID 28 (N): HA 4.809 4.809 4.369 0.440 RESID 28 (N): C 174.860 174.860 174.178 0.682 RESID 28 (N): CA 53.455 53.455 53.588 -0.133 RESID 28 (N): CB 37.747 37.747 36.998 0.749 RESID 28 (N): H 8.795 8.795 8.109 0.686 RESID 29 (T): N 111.381 111.381 113.575 -2.194 RESID 29 (T): HA 4.689 4.689 4.516 0.173 RESID 29 (T): CA 61.526 61.526 60.300 1.226 RESID 29 (T): CB 70.889 70.889 70.013 0.876 RESID 29 (T): H 7.858 7.858 8.115 -0.257 RESID 30 (S): N 114.070 114.070 116.011 -1.941 RESID 30 (S): HA 4.535 4.535 4.159 0.376 RESID 30 (S): C 174.879 174.879 174.049 0.830 RESID 30 (S): CA 58.380 58.380 60.116 -1.736 RESID 30 (S): CB 63.532 63.532 63.069 0.463 RESID 30 (S): H 8.433 8.433 8.736 -0.303 RESID 31 (V): N 118.337 118.337 115.335 3.002 RESID 31 (V): HA 4.091 4.091 4.142 -0.051 RESID 31 (V): C 176.528 176.528 175.862 0.666 RESID 31 (V): CA 62.145 62.145 61.323 0.822 RESID 31 (V): CB 32.500 32.500 32.201 0.299 RESID 31 (V): H 7.588 7.588 7.429 0.159 RESID 32 (R): N 124.670 124.670 126.900 -2.230 RESID 32 (R): HA 4.011 4.011 4.194 -0.183 RESID 32 (R): CA 57.972 57.972 57.692 0.280 RESID 32 (R): CB 29.575 29.575 30.096 -0.521 RESID 32 (R): H 8.511 8.511 8.789 -0.278 RESID 33 (H): HA 4.573 4.573 4.672 -0.099 RESID 33 (H): C 175.064 175.064 175.936 -0.872 RESID 33 (H): CA 56.831 56.831 56.685 0.146 RESID 33 (H): CB 29.118 29.118 29.850 -0.732 RESID 34 (G): N 109.531 109.531 108.375 1.156 RESID 34 (G): C 174.582 174.582 174.726 -0.144 RESID 34 (G): CA 46.581 46.581 45.693 0.888 RESID 34 (G): H 8.471 8.471 7.878 0.593 RESID 35 (G): N 105.151 105.151 107.424 -2.273 RESID 35 (G): C 170.505 170.505 173.969 -3.464 RESID 35 (G): CA 44.577 44.577 43.698 0.879 RESID 35 (G): H 7.833 7.833 7.850 -0.017 RESID 36 (I): N 119.676 119.676 121.417 -1.741 RESID 36 (I): HA 4.712 4.712 4.639 0.073 RESID 36 (I): C 174.641 174.641 175.206 -0.565 RESID 36 (I): CA 57.084 57.084 59.047 -1.963 RESID 36 (I): CB 35.732 35.732 36.834 -1.102 RESID 36 (I): H 8.350 8.350 7.600 0.750 RESID 37 (Y): N 123.307 123.307 126.099 -2.792 RESID 37 (Y): HA 5.307 5.307 5.157 0.150 RESID 37 (Y): C 176.165 176.165 175.928 0.237 RESID 37 (Y): CA 55.847 55.847 56.384 -0.537 RESID 37 (Y): CB 42.329 42.329 42.203 0.126 RESID 37 (Y): H 8.892 8.892 9.141 -0.249 RESID 38 (V): N 120.580 120.580 122.161 -1.581 RESID 38 (V): HA 3.736 3.736 4.049 -0.313 RESID 38 (V): C 175.983 175.983 175.708 0.275 RESID 38 (V): CA 64.670 64.670 64.739 -0.069 RESID 38 (V): CB 31.528 31.528 31.623 -0.095 RESID 38 (V): H 9.365 9.365 9.017 0.348 RESID 39 (K): N 133.297 133.297 128.244 5.053 RESID 39 (K): HA 4.385 4.385 4.439 -0.054 RESID 39 (K): C 174.520 174.520 175.133 -0.613 RESID 39 (K): CA 56.509 56.509 55.842 0.667 RESID 39 (K): CB 34.634 34.634 34.657 -0.023 RESID 39 (K): H 9.560 9.560 8.845 0.715 RESID 40 (A): N 118.155 118.155 119.980 -1.825 RESID 40 (A): HA 4.505 4.505 4.601 -0.096 RESID 40 (A): C 174.639 174.639 174.716 -0.077 RESID 40 (A): CA 51.795 51.795 51.394 0.401 RESID 40 (A): CB 22.480 22.480 21.444 1.036 RESID 40 (A): H 7.498 7.498 7.366 0.132 RESID 41 (V): N 121.634 121.634 120.031 1.603 RESID 41 (V): HA 4.409 4.409 4.516 -0.107 RESID 41 (V): C 175.829 175.829 175.077 0.752 RESID 41 (V): CA 61.304 61.304 61.128 0.176 RESID 41 (V): CB 32.195 32.195 34.995 -2.800 RESID 41 (V): H 8.634 8.634 8.322 0.312 RESID 42 (I): N 128.094 128.094 127.664 0.430 RESID 42 (I): HA 4.146 4.146 4.347 -0.201 RESID 42 (I): CA 58.646 58.646 59.060 -0.414 RESID 42 (I): CB 38.005 38.005 38.342 -0.337 RESID 42 (I): H 7.944 7.944 8.713 -0.769 RESID 43 (P): HA 4.451 4.451 4.387 0.064 RESID 43 (P): C 177.234 177.234 176.723 0.511 RESID 43 (P): CA 64.197 64.197 64.040 0.157 RESID 43 (P): CB 31.845 31.845 31.671 0.174 RESID 44 (Q): N 116.825 116.825 116.390 0.435 RESID 44 (Q): HA 3.849 3.849 3.948 -0.099 RESID 44 (Q): C 175.752 175.752 175.532 0.220 RESID 44 (Q): CA 58.132 58.132 56.854 1.278 RESID 44 (Q): CB 26.474 26.474 27.108 -0.634 RESID 44 (Q): H 9.345 9.345 8.562 0.783 RESID 45 (G): N 106.186 106.186 105.161 1.025 RESID 45 (G): C 174.374 174.374 173.913 0.461 RESID 45 (G): CA 44.724 44.724 44.057 0.667 RESID 45 (G): H 7.887 7.887 7.967 -0.080 RESID 46 (A): N 120.843 120.843 123.020 -2.177 RESID 46 (A): HA 4.059 4.059 4.025 0.034 RESID 46 (A): C 180.628 180.628 179.514 1.114 RESID 46 (A): CA 55.035 55.035 55.660 -0.625 RESID 46 (A): CB 18.622 18.622 18.874 -0.252 RESID 46 (A): H 8.907 8.907 8.483 0.424 RESID 47 (A): N 118.721 118.721 120.883 -2.162 RESID 47 (A): HA 4.071 4.071 3.961 0.110 RESID 47 (A): C 180.589 180.589 179.489 1.100 RESID 47 (A): CA 54.846 54.846 55.222 -0.376 RESID 47 (A): CB 18.769 18.769 17.839 0.930 RESID 47 (A): H 7.856 7.856 8.376 -0.520 RESID 48 (E): N 124.373 124.373 119.155 5.218 RESID 48 (E): HA 3.809 3.809 3.999 -0.190 RESID 48 (E): C 178.120 178.120 179.085 -0.965 RESID 48 (E): CA 59.857 59.857 58.904 0.953 RESID 48 (E): CB 29.619 29.619 29.081 0.538 RESID 48 (E): H 9.195 9.195 8.689 0.506 RESID 49 (S): N 113.220 113.220 114.236 -1.016 RESID 49 (S): HA 4.099 4.099 4.193 -0.094 RESID 49 (S): C 175.707 175.707 176.334 -0.627 RESID 49 (S): CA 61.168 61.168 60.939 0.229 RESID 49 (S): CB 62.775 62.775 63.258 -0.483 RESID 49 (S): H 8.020 8.020 8.319 -0.299 RESID 50 (D): N 120.022 120.022 119.691 0.331 RESID 50 (D): HA 4.380 4.380 4.467 -0.087 RESID 50 (D): C 177.650 177.650 177.747 -0.097 RESID 50 (D): CA 57.197 57.197 55.602 1.595 RESID 50 (D): CB 44.235 44.235 41.958 2.277 RESID 50 (D): H 7.579 7.579 7.884 -0.305 RESID 51 (G): N 102.979 102.979 107.662 -4.683 RESID 51 (G): C 175.026 175.026 175.723 -0.697 RESID 51 (G): CA 46.346 46.346 45.313 1.033 RESID 51 (G): H 7.364 7.364 8.456 -1.092 RESID 52 (R): N 117.501 117.501 120.592 -3.091 RESID 52 (R): HA 4.308 4.308 4.291 0.017 RESID 52 (R): C 175.898 175.898 176.203 -0.305 RESID 52 (R): CA 57.904 57.904 58.146 -0.242 RESID 52 (R): CB 32.999 32.999 31.067 1.932 RESID 52 (R): H 7.958 7.958 7.926 0.032 RESID 53 (I): N 120.028 120.028 117.471 2.557 RESID 53 (I): HA 4.232 4.232 4.147 0.085 RESID 53 (I): C 173.773 173.773 174.828 -1.055 RESID 53 (I): CA 61.429 61.429 60.626 0.803 RESID 53 (I): CB 39.699 39.699 39.371 0.328 RESID 53 (I): H 8.223 8.223 7.986 0.237 RESID 54 (H): N 123.681 123.681 121.596 2.085 RESID 54 (H): HA 4.801 4.801 4.987 -0.186 RESID 54 (H): C 173.826 173.826 174.093 -0.267 RESID 54 (H): CA 54.885 54.885 53.621 1.264 RESID 54 (H): CB 33.499 33.499 31.681 1.818 RESID 54 (H): H 9.073 9.073 8.018 1.055 RESID 55 (K): N 120.814 120.814 121.013 -0.199 RESID 55 (K): HA 3.610 3.610 4.071 -0.461 RESID 55 (K): C 177.014 177.014 177.328 -0.314 RESID 55 (K): CA 58.433 58.433 58.002 0.431 RESID 55 (K): CB 32.360 32.360 32.941 -0.581 RESID 55 (K): H 8.715 8.715 8.890 -0.175 RESID 56 (G): N 114.423 114.423 114.793 -0.370 RESID 56 (G): C 174.469 174.469 174.217 0.252 RESID 56 (G): CA 44.838 44.838 45.411 -0.573 RESID 56 (G): H 9.128 9.128 8.611 0.517 RESID 57 (D): N 121.735 121.735 121.111 0.624 RESID 57 (D): HA 4.883 4.883 4.672 0.211 RESID 57 (D): C 174.808 174.808 174.979 -0.171 RESID 57 (D): CA 55.827 55.827 54.137 1.690 RESID 57 (D): CB 41.055 41.055 42.005 -0.950 RESID 57 (D): H 8.033 8.033 7.662 0.371 RESID 58 (R): N 123.530 123.530 122.938 0.592 RESID 58 (R): HA 4.638 4.638 4.429 0.209 RESID 58 (R): C 175.641 175.641 174.723 0.918 RESID 58 (R): CA 54.700 54.700 54.580 0.121 RESID 58 (R): CB 33.631 33.631 30.680 2.951 RESID 58 (R): H 9.097 9.097 8.585 0.512 RESID 59 (V): N 126.202 126.202 125.163 1.039 RESID 59 (V): HA 3.905 3.905 4.366 -0.461 RESID 59 (V): C 174.515 174.515 175.204 -0.689 RESID 59 (V): CA 62.152 62.152 61.722 0.430 RESID 59 (V): CB 31.074 31.074 33.002 -1.928 RESID 59 (V): H 8.898 8.898 8.611 0.287 RESID 60 (L): N 127.209 127.209 122.040 5.169 RESID 60 (L): HA 4.320 4.320 4.766 -0.446 RESID 60 (L): C 178.352 178.352 176.279 2.073 RESID 60 (L): CA 56.161 56.161 54.818 1.343 RESID 60 (L): CB 42.625 42.625 43.371 -0.746 RESID 60 (L): H 9.193 9.193 8.841 0.352 RESID 61 (A): N 118.965 118.965 120.305 -1.340 RESID 61 (A): HA 4.939 4.939 5.104 -0.165 RESID 61 (A): C 175.332 175.332 175.184 0.148 RESID 61 (A): CA 52.292 52.292 50.429 1.863 RESID 61 (A): CB 22.086 22.086 22.860 -0.774 RESID 61 (A): H 7.759 7.759 7.467 0.292 RESID 62 (V): N 119.695 119.695 119.036 0.659 RESID 62 (V): HA 4.484 4.484 4.665 -0.181 RESID 62 (V): C 175.538 175.538 175.949 -0.411 RESID 62 (V): CA 60.537 60.537 61.136 -0.599 RESID 62 (V): CB 33.961 33.961 33.458 0.503 RESID 62 (V): H 8.218 8.218 8.429 -0.211 RESID 63 (N): N 128.940 128.940 126.414 2.526 RESID 63 (N): HA 4.571 4.571 4.388 0.183 RESID 63 (N): C 175.155 175.155 175.544 -0.389 RESID 63 (N): CA 54.459 54.459 54.071 0.388 RESID 63 (N): CB 36.919 36.919 37.947 -1.028 RESID 63 (N): H 10.387 10.387 8.883 1.504 RESID 64 (G): N 103.432 103.432 101.773 1.659 RESID 64 (G): C 173.902 173.902 173.791 0.111 RESID 64 (G): CA 45.197 45.197 45.053 0.144 RESID 64 (G): H 9.094 9.094 8.261 0.833 RESID 65 (V): N 123.418 123.418 120.830 2.588 RESID 65 (V): HA 3.976 3.976 4.264 -0.288 RESID 65 (V): C 175.675 175.675 175.868 -0.193 RESID 65 (V): CA 62.062 62.062 60.811 1.251 RESID 65 (V): CB 31.829 31.829 33.018 -1.189 RESID 65 (V): H 7.948 7.948 7.352 0.596 RESID 66 (S): N 121.122 121.122 124.268 -3.146 RESID 66 (S): HA 4.365 4.365 4.358 0.007 RESID 66 (S): C 176.402 176.402 174.299 2.103 RESID 66 (S): CA 58.310 58.310 58.837 -0.527 RESID 66 (S): CB 63.651 63.651 63.219 0.432 RESID 66 (S): H 8.671 8.671 8.826 -0.155 RESID 67 (L): N 125.351 125.351 117.612 7.739 RESID 67 (L): HA 4.440 4.440 3.921 0.519 RESID 67 (L): C 176.359 176.359 175.600 0.759 RESID 67 (L): CA 53.867 53.867 55.014 -1.147 RESID 67 (L): CB 40.981 40.981 40.475 0.506 RESID 67 (L): H 8.205 8.205 8.140 0.065 RESID 68 (E): N 123.211 123.211 119.457 3.754 RESID 68 (E): HA 4.046 4.046 4.281 -0.235 RESID 68 (E): C 177.820 177.820 177.759 0.061 RESID 68 (E): CA 58.535 58.535 56.565 1.970 RESID 68 (E): CB 29.080 29.080 29.649 -0.569 RESID 68 (E): H 8.300 8.300 8.106 0.194 RESID 69 (G): N 115.507 115.507 112.419 3.088 RESID 69 (G): C 173.652 173.652 174.295 -0.643 RESID 69 (G): CA 45.347 45.347 44.775 0.572 RESID 69 (G): H 8.945 8.945 9.015 -0.070 RESID 70 (A): N 122.308 122.308 123.705 -1.397 RESID 70 (A): HA 4.490 4.490 4.382 0.108 RESID 70 (A): C 179.583 179.583 176.649 2.934 RESID 70 (A): CA 52.484 52.484 52.201 0.283 RESID 70 (A): CB 19.588 19.588 19.780 -0.192 RESID 70 (A): H 7.882 7.882 7.518 0.364 RESID 71 (T): N 111.173 111.173 111.968 -0.795 RESID 71 (T): HA 4.526 4.526 4.408 0.118 RESID 71 (T): C 174.660 174.660 175.819 -1.159 RESID 71 (T): CA 60.732 60.732 60.933 -0.201 RESID 71 (T): CB 71.196 71.196 70.796 0.400 RESID 71 (T): H 8.185 8.185 8.070 0.115 RESID 72 (H): N 121.107 121.107 121.171 -0.064 RESID 72 (H): HA 4.001 4.001 4.268 -0.267 RESID 72 (H): C 176.702 176.702 177.014 -0.312 RESID 72 (H): CA 61.452 61.452 59.407 2.045 RESID 72 (H): CB 30.309 30.309 29.434 0.875 RESID 72 (H): H 9.077 9.077 8.809 0.268 RESID 73 (K): N 116.672 116.672 117.344 -0.672 RESID 73 (K): HA 3.756 3.756 3.632 0.124 RESID 73 (K): C 178.603 178.603 178.753 -0.150 RESID 73 (K): CA 60.022 60.022 59.177 0.845 RESID 73 (K): CB 32.460 32.460 31.366 1.094 RESID 73 (K): H 8.473 8.473 7.824 0.649 RESID 74 (Q): N 116.558 116.558 120.495 -3.937 RESID 74 (Q): HA 3.932 3.932 4.086 -0.154 RESID 74 (Q): C 179.891 179.891 178.231 1.660 RESID 74 (Q): CA 58.571 58.571 58.145 0.426 RESID 74 (Q): CB 28.325 28.325 28.066 0.259 RESID 74 (Q): H 7.568 7.568 7.532 0.036 RESID 75 (A): N 123.337 123.337 121.543 1.794 RESID 75 (A): HA 3.794 3.794 4.104 -0.310 RESID 75 (A): C 178.309 178.309 178.877 -0.568 RESID 75 (A): CA 55.668 55.668 55.009 0.659 RESID 75 (A): CB 19.368 19.368 18.188 1.181 RESID 75 (A): H 8.320 8.320 7.850 0.470 RESID 76 (V): N 118.172 118.172 118.881 -0.709 RESID 76 (V): HA 3.187 3.187 3.710 -0.523 RESID 76 (V): C 179.705 179.705 177.487 2.218 RESID 76 (V): CA 67.152 67.152 66.047 1.105 RESID 76 (V): CB 31.175 31.175 31.574 -0.399 RESID 76 (V): H 8.122 8.122 7.253 0.869 RESID 77 (C): N 116.979 116.979 118.059 -1.080 RESID 77 (C): HA 4.201 4.201 4.040 0.161 RESID 77 (C): C 177.004 177.004 177.589 -0.585 RESID 77 (C): CA 61.892 61.892 63.170 -1.278 RESID 77 (C): CB 36.543 36.543 25.329 11.214 RESID 77 (C): H 8.327 8.327 8.361 -0.034 RESID 78 (T): N 117.521 117.521 117.084 0.437 RESID 78 (T): HA 3.867 3.867 3.994 -0.127 RESID 78 (T): C 176.306 176.306 176.611 -0.305 RESID 78 (T): CA 67.197 67.197 66.811 0.386 RESID 78 (T): CB 68.145 68.145 68.699 -0.554 RESID 78 (T): H 8.259 8.259 7.934 0.325 RESID 79 (L): N 119.714 119.714 121.650 -1.936 RESID 79 (L): HA 3.836 3.836 3.955 -0.119 RESID 79 (L): CA 57.950 57.950 57.799 0.151 RESID 79 (L): CB 41.628 41.628 41.449 0.179 RESID 79 (L): H 7.748 7.748 7.463 0.285 RESID 80 (R): N 119.613 119.613 116.829 2.784 RESID 80 (R): HA 4.115 4.115 3.956 0.159 RESID 80 (R): C 177.905 177.905 178.336 -0.431 RESID 80 (R): CA 58.462 58.462 59.310 -0.848 RESID 80 (R): CB 30.770 30.770 29.716 1.054 RESID 80 (R): H 7.944 7.944 7.844 0.100 RESID 81 (N): N 119.257 119.257 115.155 4.102 RESID 81 (N): HA 4.961 4.961 4.723 0.238 RESID 81 (N): C 175.030 175.030 175.440 -0.410 RESID 81 (N): CA 52.806 52.806 53.165 -0.359 RESID 81 (N): CB 37.454 37.454 39.777 -2.323 RESID 81 (N): H 7.843 7.843 7.799 0.044 RESID 82 (T): N 109.817 109.817 113.081 -3.264 RESID 82 (T): HA 4.391 4.391 4.568 -0.177 RESID 82 (T): C 175.114 175.114 175.295 -0.181 RESID 82 (T): CA 60.155 60.155 61.567 -1.412 RESID 82 (T): CB 72.327 72.327 70.878 1.449 RESID 82 (T): H 7.514 7.514 7.535 -0.021 RESID 83 (G): N 109.536 109.536 107.118 2.418 RESID 83 (G): C 173.492 173.492 174.888 -1.396 RESID 83 (G): CA 44.126 44.126 44.177 -0.051 RESID 83 (G): H 8.406 8.406 8.642 -0.236 RESID 84 (Q): N 117.293 117.293 117.385 -0.092 RESID 84 (Q): HA 3.968 3.968 4.130 -0.162 RESID 84 (Q): C 175.351 175.351 175.392 -0.041 RESID 84 (Q): CA 58.512 58.512 57.699 0.813 RESID 84 (Q): CB 29.023 29.023 29.043 -0.020 RESID 84 (Q): H 8.218 8.218 8.570 -0.352 RESID 85 (V): N 116.238 116.238 118.738 -2.500 RESID 85 (V): HA 4.692 4.692 4.913 -0.221 RESID 85 (V): C 175.864 175.864 174.998 0.866 RESID 85 (V): CA 61.342 61.342 61.114 0.228 RESID 85 (V): CB 33.374 33.374 34.129 -0.755 RESID 85 (V): H 7.715 7.715 7.587 0.128 RESID 86 (V): N 128.273 128.273 125.044 3.229 RESID 86 (V): HA 4.524 4.524 4.509 0.015 RESID 86 (V): C 173.320 173.320 174.547 -1.227 RESID 86 (V): CA 60.786 60.786 60.279 0.507 RESID 86 (V): CB 35.105 35.105 35.511 -0.406 RESID 86 (V): H 9.034 9.034 8.776 0.258 RESID 87 (H): N 126.224 126.224 125.285 0.939 RESID 87 (H): HA 5.037 5.037 4.902 0.135 RESID 87 (H): C 174.442 174.442 174.852 -0.410 RESID 87 (H): CA 55.758 55.758 55.777 -0.019 RESID 87 (H): CB 31.501 31.501 29.583 1.918 RESID 87 (H): H 8.761 8.761 8.852 -0.091 RESID 88 (L): N 126.604 126.604 125.263 1.341 RESID 88 (L): HA 4.969 4.969 4.762 0.207 RESID 88 (L): C 173.306 173.306 174.521 -1.215 RESID 88 (L): CA 53.649 53.649 53.659 -0.010 RESID 88 (L): CB 45.288 45.288 45.141 0.147 RESID 88 (L): H 9.045 9.045 9.235 -0.190 RESID 89 (L): N 124.501 124.501 124.601 -0.100 RESID 89 (L): HA 4.721 4.721 4.846 -0.125 RESID 89 (L): C 175.180 175.180 174.243 0.937 RESID 89 (L): CA 53.738 53.738 53.382 0.356 RESID 89 (L): CB 45.366 45.366 44.792 0.574 RESID 89 (L): H 7.977 7.977 8.794 -0.817 RESID 90 (L): N 127.520 127.520 126.246 1.274 RESID 90 (L): HA 5.289 5.289 4.862 0.427 RESID 90 (L): C 173.616 173.616 174.460 -0.844 RESID 90 (L): CA 54.155 54.155 53.728 0.427 RESID 90 (L): CB 46.020 46.020 46.286 -0.266 RESID 90 (L): H 8.896 8.896 8.868 0.028 RESID 91 (E): N 118.964 118.964 120.478 -1.514 RESID 91 (E): HA 5.086 5.086 5.148 -0.062 RESID 91 (E): C 176.652 176.652 175.483 1.169 RESID 91 (E): CA 53.818 53.818 54.364 -0.546 RESID 91 (E): CB 33.906 33.906 33.664 0.242 RESID 91 (E): H 8.825 8.825 8.087 0.738 RESID 92 (K): N 128.805 128.805 124.303 4.502 RESID 92 (K): HA 4.369 4.369 4.557 -0.188 RESID 92 (K): C 178.011 178.011 176.703 1.308 RESID 92 (K): CA 56.340 56.340 55.407 0.933 RESID 92 (K): CB 32.069 32.069 33.411 -1.342 RESID 92 (K): H 9.333 9.333 8.712 0.621 RESID 93 (G): N 117.774 117.774 107.002 10.772 RESID 93 (G): C 173.157 173.157 173.207 -0.050 RESID 93 (G): CA 45.175 45.175 44.970 0.205 RESID 93 (G): H 9.735 9.735 8.687 1.048 RESID 94 (Q): N 116.912 116.912 117.912 -1.000 RESID 94 (Q): HA 4.264 4.264 4.881 -0.617 RESID 94 (Q): C 175.955 175.955 175.100 0.855 RESID 94 (Q): CA 55.501 55.501 54.187 1.314 RESID 94 (Q): CB 29.718 29.718 30.445 -0.727 RESID 94 (Q): H 8.243 8.243 7.964 0.279 RESID 95 (S): N 118.157 118.157 116.944 1.213 RESID 95 (S): HA 4.662 4.662 5.021 -0.359 RESID 95 (S): CA 56.615 56.615 55.731 0.884 RESID 95 (S): CB 63.203 63.203 63.804 -0.601 RESID 95 (S): H 8.396 8.396 8.816 -0.420 RESID 96 (P): HA 4.477 4.477 4.558 -0.081 RESID 96 (P): C 176.303 176.303 176.285 0.018 RESID 96 (P): CA 63.514 63.514 63.116 0.398 RESID 96 (P): CB 31.929 31.929 31.497 0.432 N HA C CA CB H RESID 3 (K): 5.165 0.015 ----- 0.733 0.090 0.584 RESID 4 (P): ----- -0.342 0.259 0.117 0.826 ----- RESID 5 (G): 1.349 ----- 0.640 0.338 ----- 0.521 RESID 6 (D): 0.834 -0.162 0.500 1.970 -1.128 0.412 RESID 7 (I): -2.607 0.546 1.276 -0.667 -0.767 -0.154 RESID 8 (F): 1.092 0.092 -1.816 0.170 -0.137 0.691 RESID 9 (E): -2.298 0.290 0.438 -0.478 0.544 0.033 RESID 10 (V): -4.605 -0.234 -0.845 0.267 1.722 -0.503 RESID 11 (E): -0.656 -0.004 -0.213 0.338 0.776 -0.735 RESID 12 (L): -0.326 -0.045 -1.234 0.183 1.259 0.114 RESID 13 (A): -3.125 0.321 0.494 -1.292 -0.494 -0.148 RESID 14 (K): -3.527 -0.550 -0.254 3.009 2.344 -0.322 RESID 15 (N): 0.362 0.408 ----- -1.542 3.212 0.547 RESID 16 (D): ----- -0.048 0.027 -0.396 -0.602 ----- RESID 17 (N): -5.527 -0.511 0.243 1.153 -2.099 0.085 RESID 18 (S): -5.765 0.226 ----- -1.192 1.054 -0.377 RESID 19 (L): 1.696 -0.103 -0.898 0.378 1.276 0.677 RESID 20 (G): -1.138 ----- 1.823 1.400 ----- 0.164 RESID 21 (I): -2.163 -0.022 0.560 0.347 0.788 -0.081 RESID 22 (C): 0.249 0.286 3.113 -5.347 4.794 -0.062 RESID 23 (V): -0.769 0.106 -0.043 -0.355 0.029 0.800 RESID 24 (T): 0.460 -0.129 -1.207 -0.172 0.380 0.588 RESID 25 (G): 2.164 ----- 1.370 -0.258 ----- -0.373 RESID 26 (G): -0.210 ----- 0.627 -1.449 ----- -0.608 RESID 27 (V): -5.666 0.158 -0.045 1.453 0.886 -0.292 RESID 28 (N): 0.428 0.440 0.682 -0.133 0.749 0.686 RESID 29 (T): -2.194 0.173 ----- 1.226 0.876 -0.257 RESID 30 (S): -1.941 0.376 0.830 -1.736 0.463 -0.303 RESID 31 (V): 3.002 -0.051 0.666 0.822 0.299 0.159 RESID 32 (R): -2.230 -0.183 ----- 0.280 -0.521 -0.278 RESID 33 (H): ----- -0.099 -0.872 0.146 -0.732 ----- RESID 34 (G): 1.156 ----- -0.144 0.888 ----- 0.593 RESID 35 (G): -2.273 ----- -3.464 0.879 ----- -0.017 RESID 36 (I): -1.741 0.073 -0.565 -1.963 -1.102 0.750 RESID 37 (Y): -2.792 0.150 0.237 -0.537 0.126 -0.249 RESID 38 (V): -1.581 -0.313 0.275 -0.069 -0.095 0.348 RESID 39 (K): 5.053 -0.054 -0.613 0.667 -0.023 0.715 RESID 40 (A): -1.825 -0.096 -0.077 0.401 1.036 0.132 RESID 41 (V): 1.603 -0.107 0.752 0.176 -2.800 0.312 RESID 42 (I): 0.430 -0.201 ----- -0.414 -0.337 -0.769 RESID 43 (P): ----- 0.064 0.511 0.157 0.174 ----- RESID 44 (Q): 0.435 -0.099 0.220 1.278 -0.634 0.783 RESID 45 (G): 1.025 ----- 0.461 0.667 ----- -0.080 RESID 46 (A): -2.177 0.034 1.114 -0.625 -0.252 0.424 RESID 47 (A): -2.162 0.110 1.100 -0.376 0.930 -0.520 RESID 48 (E): 5.218 -0.190 -0.965 0.953 0.538 0.506 RESID 49 (S): -1.016 -0.094 -0.627 0.229 -0.483 -0.299 RESID 50 (D): 0.331 -0.087 -0.097 1.595 2.277 -0.305 RESID 51 (G): -4.683 ----- -0.697 1.033 ----- -1.092 RESID 52 (R): -3.091 0.017 -0.305 -0.242 1.932 0.032 RESID 53 (I): 2.557 0.085 -1.055 0.803 0.328 0.237 RESID 54 (H): 2.085 -0.186 -0.267 1.264 1.818 1.055 RESID 55 (K): -0.199 -0.461 -0.314 0.431 -0.581 -0.175 RESID 56 (G): -0.370 ----- 0.252 -0.573 ----- 0.517 RESID 57 (D): 0.624 0.211 -0.171 1.690 -0.950 0.371 RESID 58 (R): 0.592 0.209 0.918 0.121 2.951 0.512 RESID 59 (V): 1.039 -0.461 -0.689 0.430 -1.928 0.287 RESID 60 (L): 5.169 -0.446 2.073 1.343 -0.746 0.352 RESID 61 (A): -1.340 -0.165 0.148 1.863 -0.774 0.292 RESID 62 (V): 0.659 -0.181 -0.411 -0.599 0.503 -0.211 RESID 63 (N): 2.526 0.183 -0.389 0.388 -1.028 1.504 RESID 64 (G): 1.659 ----- 0.111 0.144 ----- 0.833 RESID 65 (V): 2.588 -0.288 -0.193 1.251 -1.189 0.596 RESID 66 (S): -3.146 0.007 2.103 -0.527 0.432 -0.155 RESID 67 (L): 7.739 0.519 0.759 -1.147 0.506 0.065 RESID 68 (E): 3.754 -0.235 0.061 1.970 -0.569 0.194 RESID 69 (G): 3.088 ----- -0.643 0.572 ----- -0.070 RESID 70 (A): -1.397 0.108 2.934 0.283 -0.192 0.364 RESID 71 (T): -0.795 0.118 -1.159 -0.201 0.400 0.115 RESID 72 (H): -0.064 -0.267 -0.312 2.045 0.875 0.268 RESID 73 (K): -0.672 0.124 -0.150 0.845 1.094 0.649 RESID 74 (Q): -3.937 -0.154 1.660 0.426 0.259 0.036 RESID 75 (A): 1.794 -0.310 -0.568 0.659 1.181 0.470 RESID 76 (V): -0.709 -0.523 2.218 1.105 -0.399 0.869 RESID 77 (C): -1.080 0.161 -0.585 -1.278 11.214 -0.034 RESID 78 (T): 0.437 -0.127 -0.305 0.386 -0.554 0.325 RESID 79 (L): -1.936 -0.119 ----- 0.151 0.179 0.285 RESID 80 (R): 2.784 0.159 -0.431 -0.848 1.054 0.100 RESID 81 (N): 4.102 0.238 -0.410 -0.359 -2.323 0.044 RESID 82 (T): -3.264 -0.177 -0.181 -1.412 1.449 -0.021 RESID 83 (G): 2.418 ----- -1.396 -0.051 ----- -0.236 RESID 84 (Q): -0.092 -0.162 -0.041 0.813 -0.020 -0.352 RESID 85 (V): -2.500 -0.221 0.866 0.228 -0.755 0.128 RESID 86 (V): 3.229 0.015 -1.227 0.507 -0.406 0.258 RESID 87 (H): 0.939 0.135 -0.410 -0.019 1.918 -0.091 RESID 88 (L): 1.341 0.207 -1.215 -0.010 0.147 -0.190 RESID 89 (L): -0.100 -0.125 0.937 0.356 0.574 -0.817 RESID 90 (L): 1.274 0.427 -0.844 0.427 -0.266 0.028 RESID 91 (E): -1.514 -0.062 1.169 -0.546 0.242 0.738 RESID 92 (K): 4.502 -0.188 1.308 0.933 -1.342 0.621 RESID 93 (G): 10.772 ----- -0.050 0.205 ----- 1.048 RESID 94 (Q): -1.000 -0.617 0.855 1.314 -0.727 0.279 RESID 95 (S): 1.213 -0.359 ----- 0.884 -0.601 -0.420 RESID 96 (P): ----- -0.081 0.018 0.398 0.432 ----- DATA CS_STAT_INFO N RMS: 2.851 ppm Count: 89 Average Difference: -0.098 +/- 2.865 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 108 Average Difference: -0.032 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 87 Average Difference: -0.092 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 95 Average Difference: -0.225 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.738 ppm Count: 82 Average Difference: -0.358 +/- 1.711 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 89 Average Difference: -0.152 +/- 0.466 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.513 -0.041 RESID 2 (P): C 175.867 175.867 176.418 -0.551 RESID 2 (P): CA 62.840 62.840 62.359 0.481 RESID 2 (P): CB 32.313 32.313 32.538 -0.226 RESID 3 (K): N 124.698 124.698 120.584 4.114 RESID 3 (K): HA 4.607 4.607 4.371 0.236 RESID 3 (K): CA 53.607 53.607 55.247 -1.640 RESID 3 (K): CB 31.587 31.587 31.785 -0.198 RESID 3 (K): H 8.933 8.933 8.309 0.624 RESID 4 (P): HA 3.941 3.941 4.310 -0.369 RESID 4 (P): C 177.504 177.504 177.585 -0.081 RESID 4 (P): CA 64.512 64.512 63.768 0.744 RESID 4 (P): CB 31.670 31.670 31.419 0.251 RESID 5 (G): N 113.652 113.652 112.829 0.823 RESID 5 (G): C 174.146 174.146 173.895 0.251 RESID 5 (G): CA 45.072 45.072 45.111 -0.039 RESID 5 (G): H 9.014 9.014 8.492 0.522 RESID 6 (D): N 121.766 121.766 119.691 2.075 RESID 6 (D): HA 4.671 4.671 4.943 -0.272 RESID 6 (D): C 175.762 175.762 174.799 0.963 RESID 6 (D): CA 54.899 54.899 52.068 2.831 RESID 6 (D): CB 41.406 41.406 43.325 -1.919 RESID 6 (D): H 8.489 8.489 7.668 0.821 RESID 7 (I): N 121.794 121.794 122.823 -1.029 RESID 7 (I): HA 5.333 5.333 4.818 0.515 RESID 7 (I): C 176.854 176.854 175.477 1.377 RESID 7 (I): CA 59.632 59.632 60.482 -0.850 RESID 7 (I): CB 38.215 38.215 39.258 -1.043 RESID 7 (I): H 8.368 8.368 8.350 0.018 RESID 8 (F): N 125.873 125.873 125.059 0.814 RESID 8 (F): HA 5.064 5.064 4.980 0.084 RESID 8 (F): C 171.167 171.167 173.485 -2.318 RESID 8 (F): CA 55.550 55.550 54.953 0.597 RESID 8 (F): CB 41.333 41.333 41.460 -0.127 RESID 8 (F): H 9.498 9.498 8.901 0.597 RESID 9 (E): N 119.065 119.065 121.333 -2.268 RESID 9 (E): HA 5.215 5.215 4.651 0.564 RESID 9 (E): C 176.019 176.019 175.925 0.094 RESID 9 (E): CA 53.989 53.989 55.218 -1.229 RESID 9 (E): CB 33.411 33.411 31.759 1.652 RESID 9 (E): H 8.502 8.502 8.484 0.018 RESID 10 (V): N 120.078 120.078 124.205 -4.127 RESID 10 (V): HA 4.135 4.135 4.343 -0.208 RESID 10 (V): C 173.177 173.177 174.056 -0.879 RESID 10 (V): CA 61.113 61.113 61.004 0.109 RESID 10 (V): CB 36.781 36.781 34.957 1.824 RESID 10 (V): H 8.581 8.581 8.780 -0.199 RESID 11 (E): N 126.482 126.482 127.079 -0.597 RESID 11 (E): HA 4.999 4.999 5.134 -0.135 RESID 11 (E): C 174.618 174.618 175.092 -0.474 RESID 11 (E): CA 54.814 54.814 54.621 0.193 RESID 11 (E): CB 31.008 31.008 30.571 0.437 RESID 11 (E): H 7.810 7.810 8.584 -0.774 RESID 12 (L): N 126.093 126.093 126.342 -0.249 RESID 12 (L): HA 4.654 4.654 4.659 -0.005 RESID 12 (L): C 174.013 174.013 175.176 -1.163 RESID 12 (L): CA 53.174 53.174 53.527 -0.353 RESID 12 (L): CB 45.866 45.866 43.761 2.105 RESID 12 (L): H 8.888 8.888 8.036 0.852 RESID 13 (A): N 126.137 126.137 127.665 -1.528 RESID 13 (A): HA 5.101 5.101 4.804 0.297 RESID 13 (A): C 177.290 177.290 177.402 -0.112 RESID 13 (A): CA 49.883 49.883 50.750 -0.867 RESID 13 (A): CB 19.409 19.409 20.560 -1.151 RESID 13 (A): H 8.494 8.494 8.397 0.097 RESID 14 (K): N 120.270 120.270 121.725 -1.455 RESID 14 (K): HA 3.798 3.798 4.307 -0.509 RESID 14 (K): C 176.313 176.313 176.266 0.047 RESID 14 (K): CA 57.798 57.798 54.726 3.072 RESID 14 (K): CB 33.913 33.913 31.846 2.067 RESID 14 (K): H 8.486 8.486 8.625 -0.139 RESID 15 (N): N 117.746 117.746 118.738 -0.992 RESID 15 (N): HA 4.824 4.824 4.644 0.180 RESID 15 (N): CA 52.779 52.779 53.402 -0.623 RESID 15 (N): CB 40.122 40.122 37.483 2.639 RESID 15 (N): H 8.139 8.139 8.292 -0.153 RESID 16 (D): HA 4.301 4.301 4.769 -0.468 RESID 16 (D): C 175.367 175.367 174.577 0.790 RESID 16 (D): CA 55.452 55.452 54.699 0.753 RESID 16 (D): CB 39.456 39.456 41.418 -1.962 RESID 17 (N): N 111.793 111.793 117.153 -5.360 RESID 17 (N): HA 4.380 4.380 4.780 -0.400 RESID 17 (N): C 174.599 174.599 174.538 0.061 RESID 17 (N): CA 53.793 53.793 53.493 0.300 RESID 17 (N): CB 38.716 38.716 40.861 -2.144 RESID 17 (N): H 8.698 8.698 8.418 0.280 RESID 18 (S): N 112.321 112.321 118.431 -6.110 RESID 18 (S): HA 4.827 4.827 4.486 0.341 RESID 18 (S): CA 56.795 56.795 57.916 -1.121 RESID 18 (S): CB 64.855 64.855 63.656 1.199 RESID 18 (S): H 7.989 7.989 8.383 -0.394 RESID 19 (L): N 127.097 127.097 126.821 0.276 RESID 19 (L): HA 4.166 4.166 4.209 -0.043 RESID 19 (L): C 177.329 177.329 178.000 -0.671 RESID 19 (L): CA 56.513 56.513 56.248 0.265 RESID 19 (L): CB 43.319 43.319 42.168 1.151 RESID 19 (L): H 9.247 9.247 8.776 0.471 RESID 20 (G): N 104.340 104.340 105.812 -1.472 RESID 20 (G): C 175.984 175.984 174.248 1.736 RESID 20 (G): CA 46.799 46.799 45.681 1.118 RESID 20 (G): H 8.664 8.664 8.525 0.139 RESID 21 (I): N 115.279 115.279 117.356 -2.077 RESID 21 (I): HA 4.996 4.996 4.937 0.059 RESID 21 (I): C 175.972 175.972 175.880 0.092 RESID 21 (I): CA 59.781 59.781 58.609 1.172 RESID 21 (I): CB 42.622 42.622 40.241 2.381 RESID 21 (I): H 7.614 7.614 7.675 -0.061 RESID 22 (C): N 122.210 122.210 122.547 -0.337 RESID 22 (C): HA 5.271 5.271 4.941 0.330 RESID 22 (C): C 175.904 175.904 172.672 3.232 RESID 22 (C): CA 51.945 51.945 57.656 -5.711 RESID 22 (C): CB 35.192 35.192 30.508 4.684 RESID 22 (C): H 8.506 8.506 8.576 -0.070 RESID 23 (V): N 117.739 117.739 117.901 -0.162 RESID 23 (V): HA 5.467 5.467 5.409 0.058 RESID 23 (V): C 173.821 173.821 174.268 -0.447 RESID 23 (V): CA 59.820 59.820 60.003 -0.183 RESID 23 (V): CB 35.755 35.755 35.640 0.115 RESID 23 (V): H 9.203 9.203 8.406 0.797 RESID 24 (T): N 114.753 114.753 114.233 0.520 RESID 24 (T): HA 4.649 4.649 4.641 0.008 RESID 24 (T): C 171.786 171.786 173.243 -1.457 RESID 24 (T): CA 59.529 59.529 60.041 -0.512 RESID 24 (T): CB 70.563 70.563 71.086 -0.523 RESID 24 (T): H 9.237 9.237 8.572 0.665 RESID 25 (G): N 111.927 111.927 110.385 1.542 RESID 25 (G): C 174.099 174.099 172.454 1.645 RESID 25 (G): CA 44.612 44.612 44.902 -0.290 RESID 25 (G): H 8.291 8.291 8.224 0.067 RESID 26 (G): N 107.140 107.140 107.135 0.005 RESID 26 (G): C 176.180 176.180 175.587 0.593 RESID 26 (G): CA 43.803 43.803 45.102 -1.299 RESID 26 (G): H 7.545 7.545 8.097 -0.552 RESID 27 (V): N 116.837 116.837 122.189 -5.352 RESID 27 (V): HA 4.126 4.126 3.999 0.127 RESID 27 (V): C 175.764 175.764 175.506 0.258 RESID 27 (V): CA 63.795 63.795 62.412 1.383 RESID 27 (V): CB 31.983 31.983 30.779 1.204 RESID 27 (V): H 8.091 8.091 8.416 -0.325 RESID 28 (N): N 117.997 117.997 115.905 2.092 RESID 28 (N): HA 4.809 4.809 4.390 0.419 RESID 28 (N): C 174.860 174.860 174.448 0.412 RESID 28 (N): CA 53.455 53.455 53.914 -0.459 RESID 28 (N): CB 37.747 37.747 36.695 1.052 RESID 28 (N): H 8.795 8.795 8.321 0.474 RESID 29 (T): N 111.381 111.381 113.463 -2.082 RESID 29 (T): HA 4.689 4.689 4.522 0.167 RESID 29 (T): CA 61.526 61.526 59.800 1.726 RESID 29 (T): CB 70.889 70.889 69.719 1.171 RESID 29 (T): H 7.858 7.858 8.008 -0.150 RESID 30 (S): N 114.070 114.070 115.706 -1.636 RESID 30 (S): HA 4.535 4.535 4.160 0.375 RESID 30 (S): C 174.879 174.879 174.242 0.637 RESID 30 (S): CA 58.380 58.380 60.237 -1.857 RESID 30 (S): CB 63.532 63.532 63.166 0.366 RESID 30 (S): H 8.433 8.433 8.657 -0.224 RESID 31 (V): N 118.337 118.337 115.574 2.763 RESID 31 (V): HA 4.091 4.091 4.164 -0.073 RESID 31 (V): C 176.528 176.528 176.571 -0.043 RESID 31 (V): CA 62.145 62.145 61.325 0.820 RESID 31 (V): CB 32.500 32.500 32.670 -0.170 RESID 31 (V): H 7.588 7.588 7.430 0.158 RESID 32 (R): N 124.670 124.670 126.794 -2.124 RESID 32 (R): HA 4.011 4.011 4.046 -0.035 RESID 32 (R): CA 57.972 57.972 59.021 -1.049 RESID 32 (R): CB 29.575 29.575 30.190 -0.615 RESID 32 (R): H 8.511 8.511 8.622 -0.111 RESID 33 (H): HA 4.573 4.573 4.490 0.083 RESID 33 (H): C 175.064 175.064 175.841 -0.777 RESID 33 (H): CA 56.831 56.831 56.253 0.578 RESID 33 (H): CB 29.118 29.118 29.637 -0.519 RESID 34 (G): N 109.531 109.531 107.541 1.990 RESID 34 (G): C 174.582 174.582 174.709 -0.127 RESID 34 (G): CA 46.581 46.581 45.696 0.885 RESID 34 (G): H 8.471 8.471 7.637 0.834 RESID 35 (G): N 105.151 105.151 107.272 -2.121 RESID 35 (G): C 170.505 170.505 174.179 -3.674 RESID 35 (G): CA 44.577 44.577 43.709 0.868 RESID 35 (G): H 7.833 7.833 7.949 -0.116 RESID 36 (I): N 119.676 119.676 122.108 -2.432 RESID 36 (I): HA 4.712 4.712 4.476 0.236 RESID 36 (I): C 174.641 174.641 175.375 -0.734 RESID 36 (I): CA 57.084 57.084 59.045 -1.961 RESID 36 (I): CB 35.732 35.732 35.973 -0.241 RESID 36 (I): H 8.350 8.350 7.887 0.463 RESID 37 (Y): N 123.307 123.307 127.952 -4.645 RESID 37 (Y): HA 5.307 5.307 4.542 0.765 RESID 37 (Y): C 176.165 176.165 175.647 0.518 RESID 37 (Y): CA 55.847 55.847 57.260 -1.413 RESID 37 (Y): CB 42.329 42.329 40.357 1.972 RESID 37 (Y): H 8.892 8.892 8.925 -0.033 RESID 38 (V): N 120.580 120.580 122.301 -1.721 RESID 38 (V): HA 3.736 3.736 4.011 -0.275 RESID 38 (V): C 175.983 175.983 176.157 -0.174 RESID 38 (V): CA 64.670 64.670 64.476 0.194 RESID 38 (V): CB 31.528 31.528 31.379 0.149 RESID 38 (V): H 9.365 9.365 8.526 0.839 RESID 39 (K): N 133.297 133.297 130.167 3.130 RESID 39 (K): HA 4.385 4.385 4.391 -0.006 RESID 39 (K): C 174.520 174.520 175.619 -1.099 RESID 39 (K): CA 56.509 56.509 56.459 0.050 RESID 39 (K): CB 34.634 34.634 34.527 0.107 RESID 39 (K): H 9.560 9.560 8.801 0.759 RESID 40 (A): N 118.155 118.155 121.317 -3.162 RESID 40 (A): HA 4.505 4.505 4.680 -0.175 RESID 40 (A): C 174.639 174.639 175.040 -0.401 RESID 40 (A): CA 51.795 51.795 51.514 0.281 RESID 40 (A): CB 22.480 22.480 21.962 0.518 RESID 40 (A): H 7.498 7.498 7.512 -0.014 RESID 41 (V): N 121.634 121.634 120.720 0.914 RESID 41 (V): HA 4.409 4.409 4.707 -0.298 RESID 41 (V): C 175.829 175.829 175.562 0.267 RESID 41 (V): CA 61.304 61.304 60.614 0.690 RESID 41 (V): CB 32.195 32.195 34.348 -2.153 RESID 41 (V): H 8.634 8.634 8.362 0.272 RESID 42 (I): N 128.094 128.094 128.880 -0.786 RESID 42 (I): HA 4.146 4.146 4.374 -0.228 RESID 42 (I): CA 58.646 58.646 59.193 -0.547 RESID 42 (I): CB 38.005 38.005 38.645 -0.640 RESID 42 (I): H 7.944 7.944 8.869 -0.925 RESID 43 (P): HA 4.451 4.451 4.391 0.060 RESID 43 (P): C 177.234 177.234 176.746 0.488 RESID 43 (P): CA 64.197 64.197 63.617 0.580 RESID 43 (P): CB 31.845 31.845 31.380 0.465 RESID 44 (Q): N 116.825 116.825 116.200 0.625 RESID 44 (Q): HA 3.849 3.849 3.858 -0.009 RESID 44 (Q): C 175.752 175.752 175.530 0.222 RESID 44 (Q): CA 58.132 58.132 56.866 1.266 RESID 44 (Q): CB 26.474 26.474 26.555 -0.081 RESID 44 (Q): H 9.345 9.345 9.536 -0.191 RESID 45 (G): N 106.186 106.186 104.920 1.266 RESID 45 (G): C 174.374 174.374 174.122 0.252 RESID 45 (G): CA 44.724 44.724 44.345 0.379 RESID 45 (G): H 7.887 7.887 8.001 -0.114 RESID 46 (A): N 120.843 120.843 123.352 -2.509 RESID 46 (A): HA 4.059 4.059 3.977 0.082 RESID 46 (A): C 180.628 180.628 179.227 1.401 RESID 46 (A): CA 55.035 55.035 55.123 -0.088 RESID 46 (A): CB 18.622 18.622 18.744 -0.122 RESID 46 (A): H 8.907 8.907 8.152 0.755 RESID 47 (A): N 118.721 118.721 120.966 -2.245 RESID 47 (A): HA 4.071 4.071 3.932 0.139 RESID 47 (A): C 180.589 180.589 179.272 1.317 RESID 47 (A): CA 54.846 54.846 55.204 -0.358 RESID 47 (A): CB 18.769 18.769 17.880 0.889 RESID 47 (A): H 7.856 7.856 7.731 0.125 RESID 48 (E): N 124.373 124.373 119.113 5.260 RESID 48 (E): HA 3.809 3.809 3.923 -0.114 RESID 48 (E): C 178.120 178.120 178.973 -0.853 RESID 48 (E): CA 59.857 59.857 58.841 1.016 RESID 48 (E): CB 29.619 29.619 29.549 0.070 RESID 48 (E): H 9.195 9.195 8.588 0.607 RESID 49 (S): N 113.220 113.220 114.446 -1.226 RESID 49 (S): HA 4.099 4.099 4.172 -0.073 RESID 49 (S): C 175.707 175.707 176.367 -0.660 RESID 49 (S): CA 61.168 61.168 60.757 0.411 RESID 49 (S): CB 62.775 62.775 63.278 -0.503 RESID 49 (S): H 8.020 8.020 8.260 -0.240 RESID 50 (D): N 120.022 120.022 119.832 0.190 RESID 50 (D): HA 4.380 4.380 4.457 -0.077 RESID 50 (D): C 177.650 177.650 177.514 0.136 RESID 50 (D): CA 57.197 57.197 55.508 1.689 RESID 50 (D): CB 44.235 44.235 41.509 2.726 RESID 50 (D): H 7.579 7.579 7.661 -0.082 RESID 51 (G): N 102.979 102.979 106.476 -3.497 RESID 51 (G): C 175.026 175.026 175.097 -0.071 RESID 51 (G): CA 46.346 46.346 45.720 0.626 RESID 51 (G): H 7.364 7.364 8.296 -0.932 RESID 52 (R): N 117.501 117.501 119.780 -2.279 RESID 52 (R): HA 4.308 4.308 4.123 0.185 RESID 52 (R): C 175.898 175.898 175.974 -0.076 RESID 52 (R): CA 57.904 57.904 58.360 -0.456 RESID 52 (R): CB 32.999 32.999 30.996 2.003 RESID 52 (R): H 7.958 7.958 7.481 0.477 RESID 53 (I): N 120.028 120.028 117.406 2.622 RESID 53 (I): HA 4.232 4.232 4.326 -0.094 RESID 53 (I): C 173.773 173.773 174.710 -0.937 RESID 53 (I): CA 61.429 61.429 60.915 0.514 RESID 53 (I): CB 39.699 39.699 38.604 1.095 RESID 53 (I): H 8.223 8.223 7.571 0.652 RESID 54 (H): N 123.681 123.681 125.943 -2.262 RESID 54 (H): HA 4.801 4.801 4.895 -0.094 RESID 54 (H): C 173.826 173.826 174.245 -0.419 RESID 54 (H): CA 54.885 54.885 54.269 0.616 RESID 54 (H): CB 33.499 33.499 33.837 -0.338 RESID 54 (H): H 9.073 9.073 9.438 -0.365 RESID 55 (K): N 120.814 120.814 120.508 0.306 RESID 55 (K): HA 3.610 3.610 3.970 -0.360 RESID 55 (K): C 177.014 177.014 177.428 -0.414 RESID 55 (K): CA 58.433 58.433 58.243 0.189 RESID 55 (K): CB 32.360 32.360 32.797 -0.437 RESID 55 (K): H 8.715 8.715 8.558 0.157 RESID 56 (G): N 114.423 114.423 114.667 -0.244 RESID 56 (G): C 174.469 174.469 174.021 0.448 RESID 56 (G): CA 44.838 44.838 45.056 -0.218 RESID 56 (G): H 9.128 9.128 8.553 0.575 RESID 57 (D): N 121.735 121.735 123.022 -1.287 RESID 57 (D): HA 4.883 4.883 5.019 -0.136 RESID 57 (D): C 174.808 174.808 175.204 -0.396 RESID 57 (D): CA 55.827 55.827 54.862 0.965 RESID 57 (D): CB 41.055 41.055 42.590 -1.534 RESID 57 (D): H 8.033 8.033 7.679 0.354 RESID 58 (R): N 123.530 123.530 117.996 5.534 RESID 58 (R): HA 4.638 4.638 4.655 -0.017 RESID 58 (R): C 175.641 175.641 174.549 1.092 RESID 58 (R): CA 54.700 54.700 54.376 0.324 RESID 58 (R): CB 33.631 33.631 32.340 1.291 RESID 58 (R): H 9.097 9.097 7.976 1.121 RESID 59 (V): N 126.202 126.202 119.599 6.603 RESID 59 (V): HA 3.905 3.905 4.498 -0.593 RESID 59 (V): C 174.515 174.515 175.476 -0.961 RESID 59 (V): CA 62.152 62.152 61.520 0.632 RESID 59 (V): CB 31.074 31.074 33.177 -2.103 RESID 59 (V): H 8.898 8.898 8.691 0.207 RESID 60 (L): N 127.209 127.209 121.400 5.809 RESID 60 (L): HA 4.320 4.320 4.777 -0.457 RESID 60 (L): C 178.352 178.352 176.447 1.905 RESID 60 (L): CA 56.161 56.161 54.845 1.316 RESID 60 (L): CB 42.625 42.625 43.118 -0.493 RESID 60 (L): H 9.193 9.193 8.754 0.439 RESID 61 (A): N 118.965 118.965 120.341 -1.376 RESID 61 (A): HA 4.939 4.939 5.234 -0.295 RESID 61 (A): C 175.332 175.332 175.267 0.065 RESID 61 (A): CA 52.292 52.292 50.443 1.849 RESID 61 (A): CB 22.086 22.086 22.808 -0.722 RESID 61 (A): H 7.759 7.759 7.464 0.295 RESID 62 (V): N 119.695 119.695 119.322 0.373 RESID 62 (V): HA 4.484 4.484 4.665 -0.181 RESID 62 (V): C 175.538 175.538 176.008 -0.470 RESID 62 (V): CA 60.537 60.537 61.289 -0.752 RESID 62 (V): CB 33.961 33.961 34.200 -0.239 RESID 62 (V): H 8.218 8.218 8.402 -0.184 RESID 63 (N): N 128.940 128.940 128.017 0.923 RESID 63 (N): HA 4.571 4.571 4.463 0.108 RESID 63 (N): C 175.155 175.155 175.540 -0.385 RESID 63 (N): CA 54.459 54.459 54.489 -0.030 RESID 63 (N): CB 36.919 36.919 37.346 -0.427 RESID 63 (N): H 10.387 10.387 9.562 0.825 RESID 64 (G): N 103.432 103.432 101.532 1.900 RESID 64 (G): C 173.902 173.902 173.999 -0.097 RESID 64 (G): CA 45.197 45.197 45.157 0.040 RESID 64 (G): H 9.094 9.094 8.731 0.363 RESID 65 (V): N 123.418 123.418 121.286 2.132 RESID 65 (V): HA 3.976 3.976 4.279 -0.303 RESID 65 (V): C 175.675 175.675 175.828 -0.153 RESID 65 (V): CA 62.062 62.062 61.038 1.024 RESID 65 (V): CB 31.829 31.829 32.697 -0.868 RESID 65 (V): H 7.948 7.948 7.627 0.321 RESID 66 (S): N 121.122 121.122 124.565 -3.443 RESID 66 (S): HA 4.365 4.365 4.573 -0.208 RESID 66 (S): C 176.402 176.402 174.053 2.349 RESID 66 (S): CA 58.310 58.310 58.595 -0.285 RESID 66 (S): CB 63.651 63.651 63.266 0.385 RESID 66 (S): H 8.671 8.671 8.861 -0.190 RESID 67 (L): N 125.351 125.351 118.088 7.263 RESID 67 (L): HA 4.440 4.440 3.971 0.469 RESID 67 (L): C 176.359 176.359 175.774 0.585 RESID 67 (L): CA 53.867 53.867 55.563 -1.696 RESID 67 (L): CB 40.981 40.981 40.452 0.529 RESID 67 (L): H 8.205 8.205 8.308 -0.103 RESID 68 (E): N 123.211 123.211 120.457 2.754 RESID 68 (E): HA 4.046 4.046 4.223 -0.177 RESID 68 (E): C 177.820 177.820 177.632 0.188 RESID 68 (E): CA 58.535 58.535 57.233 1.302 RESID 68 (E): CB 29.080 29.080 29.478 -0.398 RESID 68 (E): H 8.300 8.300 8.324 -0.024 RESID 69 (G): N 115.507 115.507 112.723 2.784 RESID 69 (G): C 173.652 173.652 174.033 -0.381 RESID 69 (G): CA 45.347 45.347 44.825 0.522 RESID 69 (G): H 8.945 8.945 8.951 -0.006 RESID 70 (A): N 122.308 122.308 124.382 -2.074 RESID 70 (A): HA 4.490 4.490 4.445 0.045 RESID 70 (A): C 179.583 179.583 177.025 2.558 RESID 70 (A): CA 52.484 52.484 51.917 0.567 RESID 70 (A): CB 19.588 19.588 20.272 -0.684 RESID 70 (A): H 7.882 7.882 7.333 0.549 RESID 71 (T): N 111.173 111.173 113.518 -2.345 RESID 71 (T): HA 4.526 4.526 4.526 0.000 RESID 71 (T): C 174.660 174.660 176.357 -1.697 RESID 71 (T): CA 60.732 60.732 60.696 0.036 RESID 71 (T): CB 71.196 71.196 70.520 0.676 RESID 71 (T): H 8.185 8.185 8.252 -0.067 RESID 72 (H): N 121.107 121.107 119.021 2.086 RESID 72 (H): HA 4.001 4.001 4.221 -0.220 RESID 72 (H): C 176.702 176.702 177.636 -0.934 RESID 72 (H): CA 61.452 61.452 59.496 1.956 RESID 72 (H): CB 30.309 30.309 29.131 1.178 RESID 72 (H): H 9.077 9.077 8.901 0.176 RESID 73 (K): N 116.672 116.672 119.545 -2.873 RESID 73 (K): HA 3.756 3.756 3.788 -0.032 RESID 73 (K): C 178.603 178.603 178.619 -0.016 RESID 73 (K): CA 60.022 60.022 60.109 -0.087 RESID 73 (K): CB 32.460 32.460 31.918 0.542 RESID 73 (K): H 8.473 8.473 7.951 0.522 RESID 74 (Q): N 116.558 116.558 117.859 -1.301 RESID 74 (Q): HA 3.932 3.932 4.104 -0.172 RESID 74 (Q): C 179.891 179.891 178.515 1.376 RESID 74 (Q): CA 58.571 58.571 58.463 0.108 RESID 74 (Q): CB 28.325 28.325 28.590 -0.265 RESID 74 (Q): H 7.568 7.568 7.666 -0.098 RESID 75 (A): N 123.337 123.337 123.232 0.105 RESID 75 (A): HA 3.794 3.794 4.073 -0.279 RESID 75 (A): C 178.309 178.309 179.233 -0.924 RESID 75 (A): CA 55.668 55.668 55.205 0.463 RESID 75 (A): CB 19.368 19.368 18.367 1.001 RESID 75 (A): H 8.320 8.320 7.888 0.432 RESID 76 (V): N 118.172 118.172 118.531 -0.359 RESID 76 (V): HA 3.187 3.187 3.683 -0.496 RESID 76 (V): C 179.705 179.705 177.519 2.186 RESID 76 (V): CA 67.152 67.152 66.641 0.511 RESID 76 (V): CB 31.175 31.175 31.504 -0.329 RESID 76 (V): H 8.122 8.122 7.530 0.592 RESID 77 (C): N 116.979 116.979 117.670 -0.691 RESID 77 (C): HA 4.201 4.201 4.067 0.134 RESID 77 (C): C 177.004 177.004 177.714 -0.710 RESID 77 (C): CA 61.892 61.892 63.102 -1.210 RESID 77 (C): CB 36.543 36.543 25.405 11.138 RESID 77 (C): H 8.327 8.327 8.469 -0.142 RESID 78 (T): N 117.521 117.521 116.907 0.614 RESID 78 (T): HA 3.867 3.867 3.999 -0.132 RESID 78 (T): C 176.306 176.306 176.426 -0.120 RESID 78 (T): CA 67.197 67.197 66.339 0.858 RESID 78 (T): CB 68.145 68.145 68.762 -0.617 RESID 78 (T): H 8.259 8.259 7.778 0.481 RESID 79 (L): N 119.714 119.714 121.889 -2.175 RESID 79 (L): HA 3.836 3.836 4.009 -0.173 RESID 79 (L): CA 57.950 57.950 57.816 0.134 RESID 79 (L): CB 41.628 41.628 41.453 0.175 RESID 79 (L): H 7.748 7.748 7.501 0.247 RESID 80 (R): N 119.613 119.613 118.332 1.281 RESID 80 (R): HA 4.115 4.115 3.910 0.205 RESID 80 (R): C 177.905 177.905 177.973 -0.068 RESID 80 (R): CA 58.462 58.462 59.485 -1.023 RESID 80 (R): CB 30.770 30.770 29.942 0.828 RESID 80 (R): H 7.944 7.944 7.849 0.095 RESID 81 (N): N 119.257 119.257 114.226 5.031 RESID 81 (N): HA 4.961 4.961 4.693 0.268 RESID 81 (N): C 175.030 175.030 175.626 -0.596 RESID 81 (N): CA 52.806 52.806 53.175 -0.369 RESID 81 (N): CB 37.454 37.454 39.373 -1.919 RESID 81 (N): H 7.843 7.843 7.669 0.174 RESID 82 (T): N 109.817 109.817 113.542 -3.725 RESID 82 (T): HA 4.391 4.391 4.476 -0.085 RESID 82 (T): C 175.114 175.114 175.017 0.097 RESID 82 (T): CA 60.155 60.155 61.861 -1.706 RESID 82 (T): CB 72.327 72.327 70.461 1.866 RESID 82 (T): H 7.514 7.514 7.532 -0.018 RESID 83 (G): N 109.536 109.536 106.417 3.119 RESID 83 (G): C 173.492 173.492 174.744 -1.252 RESID 83 (G): CA 44.126 44.126 44.331 -0.205 RESID 83 (G): H 8.406 8.406 8.465 -0.059 RESID 84 (Q): N 117.293 117.293 118.281 -0.988 RESID 84 (Q): HA 3.968 3.968 4.195 -0.227 RESID 84 (Q): C 175.351 175.351 175.154 0.197 RESID 84 (Q): CA 58.512 58.512 58.125 0.387 RESID 84 (Q): CB 29.023 29.023 29.154 -0.131 RESID 84 (Q): H 8.218 8.218 8.626 -0.408 RESID 85 (V): N 116.238 116.238 117.452 -1.214 RESID 85 (V): HA 4.692 4.692 4.527 0.165 RESID 85 (V): C 175.864 175.864 174.902 0.962 RESID 85 (V): CA 61.342 61.342 61.265 0.077 RESID 85 (V): CB 33.374 33.374 33.272 0.102 RESID 85 (V): H 7.715 7.715 7.624 0.091 RESID 86 (V): N 128.273 128.273 125.054 3.219 RESID 86 (V): HA 4.524 4.524 4.358 0.166 RESID 86 (V): C 173.320 173.320 173.939 -0.619 RESID 86 (V): CA 60.786 60.786 60.568 0.218 RESID 86 (V): CB 35.105 35.105 35.631 -0.526 RESID 86 (V): H 9.034 9.034 8.310 0.724 RESID 87 (H): N 126.224 126.224 124.737 1.487 RESID 87 (H): HA 5.037 5.037 4.789 0.248 RESID 87 (H): C 174.442 174.442 173.674 0.768 RESID 87 (H): CA 55.758 55.758 54.436 1.322 RESID 87 (H): CB 31.501 31.501 30.405 1.096 RESID 87 (H): H 8.761 8.761 9.542 -0.781 RESID 88 (L): N 126.604 126.604 128.051 -1.447 RESID 88 (L): HA 4.969 4.969 4.640 0.329 RESID 88 (L): C 173.306 173.306 174.195 -0.889 RESID 88 (L): CA 53.649 53.649 53.376 0.273 RESID 88 (L): CB 45.288 45.288 44.717 0.571 RESID 88 (L): H 9.045 9.045 8.877 0.168 RESID 89 (L): N 124.501 124.501 124.614 -0.113 RESID 89 (L): HA 4.721 4.721 4.572 0.149 RESID 89 (L): C 175.180 175.180 174.228 0.952 RESID 89 (L): CA 53.738 53.738 53.333 0.405 RESID 89 (L): CB 45.366 45.366 44.673 0.693 RESID 89 (L): H 7.977 7.977 8.620 -0.643 RESID 90 (L): N 127.520 127.520 126.306 1.214 RESID 90 (L): HA 5.289 5.289 4.861 0.428 RESID 90 (L): C 173.616 173.616 174.420 -0.804 RESID 90 (L): CA 54.155 54.155 53.576 0.579 RESID 90 (L): CB 46.020 46.020 46.144 -0.124 RESID 90 (L): H 8.896 8.896 8.623 0.273 RESID 91 (E): N 118.964 118.964 120.317 -1.353 RESID 91 (E): HA 5.086 5.086 5.140 -0.054 RESID 91 (E): C 176.652 176.652 175.650 1.002 RESID 91 (E): CA 53.818 53.818 54.228 -0.410 RESID 91 (E): CB 33.906 33.906 33.721 0.185 RESID 91 (E): H 8.825 8.825 8.468 0.357 RESID 92 (K): N 128.805 128.805 125.693 3.112 RESID 92 (K): HA 4.369 4.369 4.614 -0.245 RESID 92 (K): C 178.011 178.011 177.096 0.915 RESID 92 (K): CA 56.340 56.340 56.241 0.099 RESID 92 (K): CB 32.069 32.069 33.299 -1.230 RESID 92 (K): H 9.333 9.333 8.864 0.469 RESID 93 (G): N 117.774 117.774 108.526 9.248 RESID 93 (G): C 173.157 173.157 172.948 0.209 RESID 93 (G): CA 45.175 45.175 43.570 1.605 RESID 93 (G): H 9.735 9.735 8.675 1.060 RESID 94 (Q): N 116.912 116.912 118.647 -1.735 RESID 94 (Q): HA 4.264 4.264 4.427 -0.163 RESID 94 (Q): C 175.955 175.955 175.531 0.424 RESID 94 (Q): CA 55.501 55.501 55.800 -0.299 RESID 94 (Q): CB 29.718 29.718 30.068 -0.350 RESID 94 (Q): H 8.243 8.243 8.462 -0.219 RESID 95 (S): N 118.157 118.157 117.887 0.270 RESID 95 (S): HA 4.662 4.662 4.704 -0.042 RESID 95 (S): CA 56.615 56.615 56.974 -0.359 RESID 95 (S): CB 63.203 63.203 63.173 0.030 RESID 95 (S): H 8.396 8.396 8.401 -0.005 RESID 96 (P): HA 4.477 4.477 4.550 -0.073 RESID 96 (P): C 176.303 176.303 175.596 0.707 RESID 96 (P): CA 63.514 63.514 63.066 0.448 RESID 96 (P): CB 31.929 31.929 32.370 -0.441 N HA C CA CB H RESID 3 (K): 4.114 0.236 ----- -1.640 -0.198 0.624 RESID 4 (P): ----- -0.369 -0.081 0.744 0.251 ----- RESID 5 (G): 0.823 ----- 0.251 -0.039 ----- 0.522 RESID 6 (D): 2.075 -0.272 0.963 2.831 -1.919 0.821 RESID 7 (I): -1.029 0.515 1.377 -0.850 -1.043 0.018 RESID 8 (F): 0.814 0.084 -2.318 0.597 -0.127 0.597 RESID 9 (E): -2.268 0.564 0.094 -1.229 1.652 0.018 RESID 10 (V): -4.127 -0.208 -0.879 0.109 1.824 -0.199 RESID 11 (E): -0.597 -0.135 -0.474 0.193 0.437 -0.774 RESID 12 (L): -0.249 -0.005 -1.163 -0.353 2.105 0.852 RESID 13 (A): -1.528 0.297 -0.112 -0.867 -1.151 0.097 RESID 14 (K): -1.455 -0.509 0.047 3.072 2.067 -0.139 RESID 15 (N): -0.992 0.180 ----- -0.623 2.639 -0.153 RESID 16 (D): ----- -0.468 0.790 0.753 -1.962 ----- RESID 17 (N): -5.360 -0.400 0.061 0.300 -2.144 0.280 RESID 18 (S): -6.110 0.341 ----- -1.121 1.199 -0.394 RESID 19 (L): 0.276 -0.043 -0.671 0.265 1.151 0.471 RESID 20 (G): -1.472 ----- 1.736 1.118 ----- 0.139 RESID 21 (I): -2.077 0.059 0.092 1.172 2.381 -0.061 RESID 22 (C): -0.337 0.330 3.232 -5.711 4.684 -0.070 RESID 23 (V): -0.162 0.058 -0.447 -0.183 0.115 0.797 RESID 24 (T): 0.520 0.008 -1.457 -0.512 -0.523 0.665 RESID 25 (G): 1.542 ----- 1.645 -0.290 ----- 0.067 RESID 26 (G): 0.005 ----- 0.593 -1.299 ----- -0.552 RESID 27 (V): -5.352 0.127 0.258 1.383 1.204 -0.325 RESID 28 (N): 2.092 0.419 0.412 -0.459 1.052 0.474 RESID 29 (T): -2.082 0.167 ----- 1.726 1.171 -0.150 RESID 30 (S): -1.636 0.375 0.637 -1.857 0.366 -0.224 RESID 31 (V): 2.763 -0.073 -0.043 0.820 -0.170 0.158 RESID 32 (R): -2.124 -0.035 ----- -1.049 -0.615 -0.111 RESID 33 (H): ----- 0.083 -0.777 0.578 -0.519 ----- RESID 34 (G): 1.990 ----- -0.127 0.885 ----- 0.834 RESID 35 (G): -2.121 ----- -3.674 0.868 ----- -0.116 RESID 36 (I): -2.432 0.236 -0.734 -1.961 -0.241 0.463 RESID 37 (Y): -4.645 0.765 0.518 -1.413 1.972 -0.033 RESID 38 (V): -1.721 -0.275 -0.174 0.194 0.149 0.839 RESID 39 (K): 3.130 -0.006 -1.099 0.050 0.107 0.759 RESID 40 (A): -3.162 -0.175 -0.401 0.281 0.518 -0.014 RESID 41 (V): 0.914 -0.298 0.267 0.690 -2.153 0.272 RESID 42 (I): -0.786 -0.228 ----- -0.547 -0.640 -0.925 RESID 43 (P): ----- 0.060 0.488 0.580 0.465 ----- RESID 44 (Q): 0.625 -0.009 0.222 1.266 -0.081 -0.191 RESID 45 (G): 1.266 ----- 0.252 0.379 ----- -0.114 RESID 46 (A): -2.509 0.082 1.401 -0.088 -0.122 0.755 RESID 47 (A): -2.245 0.139 1.317 -0.358 0.889 0.125 RESID 48 (E): 5.260 -0.114 -0.853 1.016 0.070 0.607 RESID 49 (S): -1.226 -0.073 -0.660 0.411 -0.503 -0.240 RESID 50 (D): 0.190 -0.077 0.136 1.689 2.726 -0.082 RESID 51 (G): -3.497 ----- -0.071 0.626 ----- -0.932 RESID 52 (R): -2.279 0.185 -0.076 -0.456 2.003 0.477 RESID 53 (I): 2.622 -0.094 -0.937 0.514 1.095 0.652 RESID 54 (H): -2.262 -0.094 -0.419 0.616 -0.338 -0.365 RESID 55 (K): 0.306 -0.360 -0.414 0.189 -0.437 0.157 RESID 56 (G): -0.244 ----- 0.448 -0.218 ----- 0.575 RESID 57 (D): -1.287 -0.136 -0.396 0.965 -1.534 0.354 RESID 58 (R): 5.534 -0.017 1.092 0.324 1.291 1.121 RESID 59 (V): 6.603 -0.593 -0.961 0.632 -2.103 0.207 RESID 60 (L): 5.809 -0.457 1.905 1.316 -0.493 0.439 RESID 61 (A): -1.376 -0.295 0.065 1.849 -0.722 0.295 RESID 62 (V): 0.373 -0.181 -0.470 -0.752 -0.239 -0.184 RESID 63 (N): 0.923 0.108 -0.385 -0.030 -0.427 0.825 RESID 64 (G): 1.900 ----- -0.097 0.040 ----- 0.363 RESID 65 (V): 2.132 -0.303 -0.153 1.024 -0.868 0.321 RESID 66 (S): -3.443 -0.208 2.349 -0.285 0.385 -0.190 RESID 67 (L): 7.263 0.469 0.585 -1.696 0.529 -0.103 RESID 68 (E): 2.754 -0.177 0.188 1.302 -0.398 -0.024 RESID 69 (G): 2.784 ----- -0.381 0.522 ----- -0.006 RESID 70 (A): -2.074 0.045 2.558 0.567 -0.684 0.549 RESID 71 (T): -2.345 0.000 -1.697 0.036 0.676 -0.067 RESID 72 (H): 2.086 -0.220 -0.934 1.956 1.178 0.176 RESID 73 (K): -2.873 -0.032 -0.016 -0.087 0.542 0.522 RESID 74 (Q): -1.301 -0.172 1.376 0.108 -0.265 -0.098 RESID 75 (A): 0.105 -0.279 -0.924 0.463 1.001 0.432 RESID 76 (V): -0.359 -0.496 2.186 0.511 -0.329 0.592 RESID 77 (C): -0.691 0.134 -0.710 -1.210 11.138 -0.142 RESID 78 (T): 0.614 -0.132 -0.120 0.858 -0.617 0.481 RESID 79 (L): -2.175 -0.173 ----- 0.134 0.175 0.247 RESID 80 (R): 1.281 0.205 -0.068 -1.023 0.828 0.095 RESID 81 (N): 5.031 0.268 -0.596 -0.369 -1.919 0.174 RESID 82 (T): -3.725 -0.085 0.097 -1.706 1.866 -0.018 RESID 83 (G): 3.119 ----- -1.252 -0.205 ----- -0.059 RESID 84 (Q): -0.988 -0.227 0.197 0.387 -0.131 -0.408 RESID 85 (V): -1.214 0.165 0.962 0.077 0.102 0.091 RESID 86 (V): 3.219 0.166 -0.619 0.218 -0.526 0.724 RESID 87 (H): 1.487 0.248 0.768 1.322 1.096 -0.781 RESID 88 (L): -1.447 0.329 -0.889 0.273 0.571 0.168 RESID 89 (L): -0.113 0.149 0.952 0.405 0.693 -0.643 RESID 90 (L): 1.214 0.428 -0.804 0.579 -0.124 0.273 RESID 91 (E): -1.353 -0.054 1.002 -0.410 0.185 0.357 RESID 92 (K): 3.112 -0.245 0.915 0.099 -1.230 0.469 RESID 93 (G): 9.248 ----- 0.209 1.605 ----- 1.060 RESID 94 (Q): -1.735 -0.163 0.424 -0.299 -0.350 -0.219 RESID 95 (S): 0.270 -0.042 ----- -0.359 0.030 -0.005 RESID 96 (P): ----- -0.073 0.707 0.448 -0.441 ----- DATA CS_STAT_INFO N RMS: 2.827 ppm Count: 89 Average Difference: -0.018 +/- 2.843 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 108 Average Difference: -0.048 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 87 Average Difference: -0.065 +/- 1.044 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 95 Average Difference: -0.135 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.734 ppm Count: 82 Average Difference: -0.342 +/- 1.711 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 89 Average Difference: -0.161 +/- 0.438 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.546 -0.074 RESID 2 (P): C 175.867 175.867 176.393 -0.526 RESID 2 (P): CA 62.840 62.840 62.233 0.608 RESID 2 (P): CB 32.313 32.313 32.584 -0.271 RESID 3 (K): N 124.698 124.698 120.620 4.078 RESID 3 (K): HA 4.607 4.607 4.452 0.155 RESID 3 (K): CA 53.607 53.607 54.820 -1.213 RESID 3 (K): CB 31.587 31.587 32.150 -0.563 RESID 3 (K): H 8.933 8.933 8.366 0.567 RESID 4 (P): HA 3.941 3.941 4.307 -0.366 RESID 4 (P): C 177.504 177.504 177.700 -0.196 RESID 4 (P): CA 64.512 64.512 63.962 0.550 RESID 4 (P): CB 31.670 31.670 31.521 0.149 RESID 5 (G): N 113.652 113.652 112.040 1.612 RESID 5 (G): C 174.146 174.146 173.511 0.635 RESID 5 (G): CA 45.072 45.072 44.856 0.216 RESID 5 (G): H 9.014 9.014 8.616 0.398 RESID 6 (D): N 121.766 121.766 120.401 1.365 RESID 6 (D): HA 4.671 4.671 4.880 -0.209 RESID 6 (D): C 175.762 175.762 175.171 0.591 RESID 6 (D): CA 54.899 54.899 52.579 2.320 RESID 6 (D): CB 41.406 41.406 43.195 -1.789 RESID 6 (D): H 8.489 8.489 7.891 0.598 RESID 7 (I): N 121.794 121.794 122.498 -0.704 RESID 7 (I): HA 5.333 5.333 4.622 0.711 RESID 7 (I): C 176.854 176.854 175.707 1.147 RESID 7 (I): CA 59.632 59.632 60.330 -0.698 RESID 7 (I): CB 38.215 38.215 39.380 -1.165 RESID 7 (I): H 8.368 8.368 8.420 -0.052 RESID 8 (F): N 125.873 125.873 124.126 1.747 RESID 8 (F): HA 5.064 5.064 4.958 0.106 RESID 8 (F): C 171.167 171.167 173.174 -2.007 RESID 8 (F): CA 55.550 55.550 55.271 0.279 RESID 8 (F): CB 41.333 41.333 41.347 -0.014 RESID 8 (F): H 9.498 9.498 8.957 0.541 RESID 9 (E): N 119.065 119.065 121.237 -2.172 RESID 9 (E): HA 5.215 5.215 4.693 0.522 RESID 9 (E): C 176.019 176.019 175.734 0.285 RESID 9 (E): CA 53.989 53.989 55.088 -1.099 RESID 9 (E): CB 33.411 33.411 31.812 1.599 RESID 9 (E): H 8.502 8.502 8.464 0.038 RESID 10 (V): N 120.078 120.078 124.080 -4.002 RESID 10 (V): HA 4.135 4.135 4.284 -0.149 RESID 10 (V): C 173.177 173.177 174.213 -1.036 RESID 10 (V): CA 61.113 61.113 60.739 0.374 RESID 10 (V): CB 36.781 36.781 35.027 1.754 RESID 10 (V): H 8.581 8.581 8.927 -0.346 RESID 11 (E): N 126.482 126.482 126.409 0.073 RESID 11 (E): HA 4.999 4.999 5.170 -0.171 RESID 11 (E): C 174.618 174.618 175.273 -0.655 RESID 11 (E): CA 54.814 54.814 54.983 -0.169 RESID 11 (E): CB 31.008 31.008 30.938 0.070 RESID 11 (E): H 7.810 7.810 8.539 -0.729 RESID 12 (L): N 126.093 126.093 126.890 -0.797 RESID 12 (L): HA 4.654 4.654 4.618 0.036 RESID 12 (L): C 174.013 174.013 174.697 -0.684 RESID 12 (L): CA 53.174 53.174 53.081 0.093 RESID 12 (L): CB 45.866 45.866 43.558 2.308 RESID 12 (L): H 8.888 8.888 8.230 0.658 RESID 13 (A): N 126.137 126.137 128.958 -2.821 RESID 13 (A): HA 5.101 5.101 4.898 0.203 RESID 13 (A): C 177.290 177.290 176.980 0.310 RESID 13 (A): CA 49.883 49.883 50.801 -0.918 RESID 13 (A): CB 19.409 19.409 20.595 -1.186 RESID 13 (A): H 8.494 8.494 8.471 0.023 RESID 14 (K): N 120.270 120.270 122.727 -2.457 RESID 14 (K): HA 3.798 3.798 4.325 -0.527 RESID 14 (K): C 176.313 176.313 176.610 -0.297 RESID 14 (K): CA 57.798 57.798 55.175 2.623 RESID 14 (K): CB 33.913 33.913 31.041 2.872 RESID 14 (K): H 8.486 8.486 8.399 0.087 RESID 15 (N): N 117.746 117.746 117.984 -0.238 RESID 15 (N): HA 4.824 4.824 4.413 0.411 RESID 15 (N): CA 52.779 52.779 55.522 -2.743 RESID 15 (N): CB 40.122 40.122 38.661 1.461 RESID 15 (N): H 8.139 8.139 7.642 0.497 RESID 16 (D): HA 4.301 4.301 4.539 -0.238 RESID 16 (D): C 175.367 175.367 176.562 -1.195 RESID 16 (D): CA 55.452 55.452 54.940 0.512 RESID 16 (D): CB 39.456 39.456 41.512 -2.056 RESID 17 (N): N 111.793 111.793 117.419 -5.626 RESID 17 (N): HA 4.380 4.380 4.750 -0.370 RESID 17 (N): C 174.599 174.599 175.229 -0.630 RESID 17 (N): CA 53.793 53.793 53.702 0.091 RESID 17 (N): CB 38.716 38.716 40.323 -1.607 RESID 17 (N): H 8.698 8.698 8.604 0.094 RESID 18 (S): N 112.321 112.321 118.288 -5.967 RESID 18 (S): HA 4.827 4.827 4.476 0.351 RESID 18 (S): CA 56.795 56.795 58.688 -1.893 RESID 18 (S): CB 64.855 64.855 63.504 1.351 RESID 18 (S): H 7.989 7.989 8.480 -0.491 RESID 19 (L): N 127.097 127.097 124.971 2.126 RESID 19 (L): HA 4.166 4.166 4.220 -0.054 RESID 19 (L): C 177.329 177.329 178.154 -0.825 RESID 19 (L): CA 56.513 56.513 56.150 0.363 RESID 19 (L): CB 43.319 43.319 42.171 1.148 RESID 19 (L): H 9.247 9.247 8.511 0.736 RESID 20 (G): N 104.340 104.340 105.637 -1.297 RESID 20 (G): C 175.984 175.984 173.495 2.489 RESID 20 (G): CA 46.799 46.799 45.157 1.642 RESID 20 (G): H 8.664 8.664 8.516 0.148 RESID 21 (I): N 115.279 115.279 118.018 -2.739 RESID 21 (I): HA 4.996 4.996 4.949 0.047 RESID 21 (I): C 175.972 175.972 174.840 1.132 RESID 21 (I): CA 59.781 59.781 59.519 0.262 RESID 21 (I): CB 42.622 42.622 42.360 0.262 RESID 21 (I): H 7.614 7.614 7.659 -0.045 RESID 22 (C): N 122.210 122.210 120.579 1.631 RESID 22 (C): HA 5.271 5.271 4.898 0.373 RESID 22 (C): C 175.904 175.904 172.795 3.109 RESID 22 (C): CA 51.945 51.945 57.722 -5.777 RESID 22 (C): CB 35.192 35.192 31.365 3.827 RESID 22 (C): H 8.506 8.506 8.433 0.073 RESID 23 (V): N 117.739 117.739 115.741 1.998 RESID 23 (V): HA 5.467 5.467 5.366 0.101 RESID 23 (V): C 173.821 173.821 174.014 -0.193 RESID 23 (V): CA 59.820 59.820 60.120 -0.299 RESID 23 (V): CB 35.755 35.755 35.560 0.195 RESID 23 (V): H 9.203 9.203 8.518 0.685 RESID 24 (T): N 114.753 114.753 114.041 0.712 RESID 24 (T): HA 4.649 4.649 4.751 -0.102 RESID 24 (T): C 171.786 171.786 173.132 -1.346 RESID 24 (T): CA 59.529 59.529 59.249 0.280 RESID 24 (T): CB 70.563 70.563 70.246 0.317 RESID 24 (T): H 9.237 9.237 8.756 0.481 RESID 25 (G): N 111.927 111.927 109.672 2.255 RESID 25 (G): C 174.099 174.099 172.664 1.435 RESID 25 (G): CA 44.612 44.612 44.788 -0.176 RESID 25 (G): H 8.291 8.291 8.587 -0.296 RESID 26 (G): N 107.140 107.140 107.072 0.068 RESID 26 (G): C 176.180 176.180 175.485 0.695 RESID 26 (G): CA 43.803 43.803 45.255 -1.452 RESID 26 (G): H 7.545 7.545 8.097 -0.552 RESID 27 (V): N 116.837 116.837 122.070 -5.233 RESID 27 (V): HA 4.126 4.126 4.039 0.087 RESID 27 (V): C 175.764 175.764 175.578 0.186 RESID 27 (V): CA 63.795 63.795 62.595 1.200 RESID 27 (V): CB 31.983 31.983 30.817 1.166 RESID 27 (V): H 8.091 8.091 8.435 -0.344 RESID 28 (N): N 117.997 117.997 115.306 2.691 RESID 28 (N): HA 4.809 4.809 4.428 0.381 RESID 28 (N): C 174.860 174.860 174.516 0.344 RESID 28 (N): CA 53.455 53.455 53.926 -0.471 RESID 28 (N): CB 37.747 37.747 36.133 1.613 RESID 28 (N): H 8.795 8.795 8.264 0.531 RESID 29 (T): N 111.381 111.381 113.340 -1.959 RESID 29 (T): HA 4.689 4.689 4.469 0.220 RESID 29 (T): CA 61.526 61.526 60.498 1.028 RESID 29 (T): CB 70.889 70.889 69.607 1.282 RESID 29 (T): H 7.858 7.858 8.147 -0.289 RESID 30 (S): N 114.070 114.070 115.549 -1.479 RESID 30 (S): HA 4.535 4.535 4.254 0.281 RESID 30 (S): C 174.879 174.879 174.136 0.743 RESID 30 (S): CA 58.380 58.380 59.693 -1.313 RESID 30 (S): CB 63.532 63.532 63.272 0.260 RESID 30 (S): H 8.433 8.433 8.638 -0.205 RESID 31 (V): N 118.337 118.337 115.113 3.224 RESID 31 (V): HA 4.091 4.091 4.257 -0.166 RESID 31 (V): C 176.528 176.528 176.975 -0.447 RESID 31 (V): CA 62.145 62.145 61.170 0.975 RESID 31 (V): CB 32.500 32.500 33.073 -0.573 RESID 31 (V): H 7.588 7.588 7.349 0.239 RESID 32 (R): N 124.670 124.670 127.166 -2.496 RESID 32 (R): HA 4.011 4.011 4.020 -0.009 RESID 32 (R): CA 57.972 57.972 58.727 -0.755 RESID 32 (R): CB 29.575 29.575 29.784 -0.209 RESID 32 (R): H 8.511 8.511 8.705 -0.194 RESID 33 (H): HA 4.573 4.573 4.681 -0.108 RESID 33 (H): C 175.064 175.064 175.879 -0.815 RESID 33 (H): CA 56.831 56.831 55.886 0.945 RESID 33 (H): CB 29.118 29.118 28.933 0.185 RESID 34 (G): N 109.531 109.531 107.201 2.330 RESID 34 (G): C 174.582 174.582 175.229 -0.647 RESID 34 (G): CA 46.581 46.581 45.487 1.094 RESID 34 (G): H 8.471 8.471 7.693 0.778 RESID 35 (G): N 105.151 105.151 106.947 -1.796 RESID 35 (G): C 170.505 170.505 174.165 -3.660 RESID 35 (G): CA 44.577 44.577 44.144 0.433 RESID 35 (G): H 7.833 7.833 8.040 -0.207 RESID 36 (I): N 119.676 119.676 124.177 -4.501 RESID 36 (I): HA 4.712 4.712 4.533 0.179 RESID 36 (I): C 174.641 174.641 175.436 -0.795 RESID 36 (I): CA 57.084 57.084 59.098 -2.014 RESID 36 (I): CB 35.732 35.732 35.713 0.019 RESID 36 (I): H 8.350 8.350 7.779 0.571 RESID 37 (Y): N 123.307 123.307 127.878 -4.571 RESID 37 (Y): HA 5.307 5.307 4.969 0.338 RESID 37 (Y): C 176.165 176.165 176.303 -0.138 RESID 37 (Y): CA 55.847 55.847 57.490 -1.643 RESID 37 (Y): CB 42.329 42.329 40.019 2.310 RESID 37 (Y): H 8.892 8.892 8.720 0.172 RESID 38 (V): N 120.580 120.580 121.997 -1.417 RESID 38 (V): HA 3.736 3.736 4.018 -0.282 RESID 38 (V): C 175.983 175.983 176.317 -0.334 RESID 38 (V): CA 64.670 64.670 64.604 0.066 RESID 38 (V): CB 31.528 31.528 31.443 0.085 RESID 38 (V): H 9.365 9.365 9.076 0.289 RESID 39 (K): N 133.297 133.297 130.243 3.054 RESID 39 (K): HA 4.385 4.385 4.420 -0.035 RESID 39 (K): C 174.520 174.520 175.616 -1.096 RESID 39 (K): CA 56.509 56.509 56.340 0.169 RESID 39 (K): CB 34.634 34.634 34.634 0.000 RESID 39 (K): H 9.560 9.560 8.892 0.668 RESID 40 (A): N 118.155 118.155 121.199 -3.044 RESID 40 (A): HA 4.505 4.505 4.682 -0.177 RESID 40 (A): C 174.639 174.639 174.990 -0.351 RESID 40 (A): CA 51.795 51.795 51.633 0.162 RESID 40 (A): CB 22.480 22.480 21.960 0.520 RESID 40 (A): H 7.498 7.498 7.521 -0.023 RESID 41 (V): N 121.634 121.634 120.551 1.083 RESID 41 (V): HA 4.409 4.409 4.581 -0.172 RESID 41 (V): C 175.829 175.829 175.313 0.516 RESID 41 (V): CA 61.304 61.304 60.446 0.858 RESID 41 (V): CB 32.195 32.195 35.080 -2.885 RESID 41 (V): H 8.634 8.634 8.365 0.269 RESID 42 (I): N 128.094 128.094 127.420 0.674 RESID 42 (I): HA 4.146 4.146 4.354 -0.208 RESID 42 (I): CA 58.646 58.646 58.176 0.470 RESID 42 (I): CB 38.005 38.005 37.870 0.135 RESID 42 (I): H 7.944 7.944 8.397 -0.453 RESID 43 (P): HA 4.451 4.451 4.545 -0.094 RESID 43 (P): C 177.234 177.234 176.310 0.924 RESID 43 (P): CA 64.197 64.197 63.513 0.684 RESID 43 (P): CB 31.845 31.845 31.020 0.824 RESID 44 (Q): N 116.825 116.825 119.005 -2.180 RESID 44 (Q): HA 3.849 3.849 3.899 -0.050 RESID 44 (Q): C 175.752 175.752 175.973 -0.221 RESID 44 (Q): CA 58.132 58.132 56.720 1.412 RESID 44 (Q): CB 26.474 26.474 26.642 -0.168 RESID 44 (Q): H 9.345 9.345 9.256 0.089 RESID 45 (G): N 106.186 106.186 104.683 1.503 RESID 45 (G): C 174.374 174.374 174.061 0.313 RESID 45 (G): CA 44.724 44.724 44.119 0.605 RESID 45 (G): H 7.887 7.887 7.919 -0.032 RESID 46 (A): N 120.843 120.843 123.052 -2.209 RESID 46 (A): HA 4.059 4.059 3.990 0.069 RESID 46 (A): C 180.628 180.628 179.517 1.111 RESID 46 (A): CA 55.035 55.035 55.670 -0.635 RESID 46 (A): CB 18.622 18.622 18.785 -0.163 RESID 46 (A): H 8.907 8.907 8.425 0.482 RESID 47 (A): N 118.721 118.721 120.942 -2.221 RESID 47 (A): HA 4.071 4.071 3.908 0.163 RESID 47 (A): C 180.589 180.589 179.476 1.113 RESID 47 (A): CA 54.846 54.846 55.310 -0.464 RESID 47 (A): CB 18.769 18.769 17.765 1.004 RESID 47 (A): H 7.856 7.856 8.418 -0.562 RESID 48 (E): N 124.373 124.373 119.207 5.166 RESID 48 (E): HA 3.809 3.809 4.031 -0.222 RESID 48 (E): C 178.120 178.120 178.759 -0.639 RESID 48 (E): CA 59.857 59.857 59.068 0.789 RESID 48 (E): CB 29.619 29.619 29.452 0.167 RESID 48 (E): H 9.195 9.195 8.538 0.657 RESID 49 (S): N 113.220 113.220 114.271 -1.051 RESID 49 (S): HA 4.099 4.099 4.187 -0.088 RESID 49 (S): C 175.707 175.707 176.866 -1.159 RESID 49 (S): CA 61.168 61.168 60.858 0.309 RESID 49 (S): CB 62.775 62.775 63.240 -0.465 RESID 49 (S): H 8.020 8.020 8.192 -0.172 RESID 50 (D): N 120.022 120.022 119.842 0.180 RESID 50 (D): HA 4.380 4.380 4.437 -0.057 RESID 50 (D): C 177.650 177.650 177.628 0.022 RESID 50 (D): CA 57.197 57.197 55.498 1.699 RESID 50 (D): CB 44.235 44.235 41.478 2.757 RESID 50 (D): H 7.579 7.579 7.987 -0.408 RESID 51 (G): N 102.979 102.979 106.270 -3.291 RESID 51 (G): C 175.026 175.026 174.236 0.790 RESID 51 (G): CA 46.346 46.346 45.687 0.659 RESID 51 (G): H 7.364 7.364 8.354 -0.990 RESID 52 (R): N 117.501 117.501 120.737 -3.236 RESID 52 (R): HA 4.308 4.308 4.066 0.242 RESID 52 (R): C 175.898 175.898 175.951 -0.053 RESID 52 (R): CA 57.904 57.904 57.325 0.579 RESID 52 (R): CB 32.999 32.999 30.879 2.120 RESID 52 (R): H 7.958 7.958 8.147 -0.189 RESID 53 (I): N 120.028 120.028 118.685 1.343 RESID 53 (I): HA 4.232 4.232 4.222 0.010 RESID 53 (I): C 173.773 173.773 174.539 -0.766 RESID 53 (I): CA 61.429 61.429 60.660 0.769 RESID 53 (I): CB 39.699 39.699 38.938 0.761 RESID 53 (I): H 8.223 8.223 7.671 0.552 RESID 54 (H): N 123.681 123.681 123.277 0.404 RESID 54 (H): HA 4.801 4.801 5.035 -0.234 RESID 54 (H): C 173.826 173.826 174.950 -1.124 RESID 54 (H): CA 54.885 54.885 54.215 0.669 RESID 54 (H): CB 33.499 33.499 32.735 0.764 RESID 54 (H): H 9.073 9.073 9.497 -0.424 RESID 55 (K): N 120.814 120.814 120.808 0.006 RESID 55 (K): HA 3.610 3.610 4.012 -0.402 RESID 55 (K): C 177.014 177.014 177.391 -0.377 RESID 55 (K): CA 58.433 58.433 57.659 0.774 RESID 55 (K): CB 32.360 32.360 32.602 -0.242 RESID 55 (K): H 8.715 8.715 8.754 -0.039 RESID 56 (G): N 114.423 114.423 114.703 -0.280 RESID 56 (G): C 174.469 174.469 174.247 0.222 RESID 56 (G): CA 44.838 44.838 45.039 -0.201 RESID 56 (G): H 9.128 9.128 8.691 0.438 RESID 57 (D): N 121.735 121.735 123.487 -1.752 RESID 57 (D): HA 4.883 4.883 4.699 0.184 RESID 57 (D): C 174.808 174.808 174.750 0.058 RESID 57 (D): CA 55.827 55.827 56.001 -0.174 RESID 57 (D): CB 41.055 41.055 42.087 -1.032 RESID 57 (D): H 8.033 8.033 7.765 0.268 RESID 58 (R): N 123.530 123.530 118.565 4.965 RESID 58 (R): HA 4.638 4.638 5.006 -0.368 RESID 58 (R): C 175.641 175.641 174.999 0.642 RESID 58 (R): CA 54.700 54.700 54.190 0.510 RESID 58 (R): CB 33.631 33.631 31.658 1.973 RESID 58 (R): H 9.097 9.097 8.506 0.591 RESID 59 (V): N 126.202 126.202 120.992 5.210 RESID 59 (V): HA 3.905 3.905 4.431 -0.526 RESID 59 (V): C 174.515 174.515 175.494 -0.979 RESID 59 (V): CA 62.152 62.152 61.209 0.943 RESID 59 (V): CB 31.074 31.074 33.439 -2.365 RESID 59 (V): H 8.898 8.898 8.728 0.170 RESID 60 (L): N 127.209 127.209 120.400 6.809 RESID 60 (L): HA 4.320 4.320 4.804 -0.484 RESID 60 (L): C 178.352 178.352 176.282 2.070 RESID 60 (L): CA 56.161 56.161 54.964 1.197 RESID 60 (L): CB 42.625 42.625 43.122 -0.497 RESID 60 (L): H 9.193 9.193 8.402 0.791 RESID 61 (A): N 118.965 118.965 120.195 -1.230 RESID 61 (A): HA 4.939 4.939 5.296 -0.357 RESID 61 (A): C 175.332 175.332 175.387 -0.055 RESID 61 (A): CA 52.292 52.292 50.355 1.937 RESID 61 (A): CB 22.086 22.086 22.770 -0.683 RESID 61 (A): H 7.759 7.759 7.414 0.345 RESID 62 (V): N 119.695 119.695 119.524 0.171 RESID 62 (V): HA 4.484 4.484 4.557 -0.073 RESID 62 (V): C 175.538 175.538 176.009 -0.471 RESID 62 (V): CA 60.537 60.537 61.458 -0.921 RESID 62 (V): CB 33.961 33.961 33.971 -0.010 RESID 62 (V): H 8.218 8.218 8.198 0.020 RESID 63 (N): N 128.940 128.940 128.103 0.837 RESID 63 (N): HA 4.571 4.571 4.401 0.170 RESID 63 (N): C 175.155 175.155 175.480 -0.325 RESID 63 (N): CA 54.459 54.459 54.394 0.065 RESID 63 (N): CB 36.919 36.919 38.250 -1.331 RESID 63 (N): H 10.387 10.387 9.508 0.879 RESID 64 (G): N 103.432 103.432 101.901 1.531 RESID 64 (G): C 173.902 173.902 174.051 -0.149 RESID 64 (G): CA 45.197 45.197 44.990 0.207 RESID 64 (G): H 9.094 9.094 8.630 0.464 RESID 65 (V): N 123.418 123.418 122.011 1.407 RESID 65 (V): HA 3.976 3.976 4.199 -0.223 RESID 65 (V): C 175.675 175.675 175.460 0.215 RESID 65 (V): CA 62.062 62.062 61.015 1.047 RESID 65 (V): CB 31.829 31.829 32.853 -1.024 RESID 65 (V): H 7.948 7.948 7.645 0.303 RESID 66 (S): N 121.122 121.122 124.408 -3.286 RESID 66 (S): HA 4.365 4.365 4.415 -0.050 RESID 66 (S): C 176.402 176.402 174.447 1.955 RESID 66 (S): CA 58.310 58.310 58.976 -0.666 RESID 66 (S): CB 63.651 63.651 63.029 0.622 RESID 66 (S): H 8.671 8.671 8.788 -0.117 RESID 67 (L): N 125.351 125.351 125.562 -0.211 RESID 67 (L): HA 4.440 4.440 4.383 0.057 RESID 67 (L): C 176.359 176.359 177.116 -0.757 RESID 67 (L): CA 53.867 53.867 55.222 -1.355 RESID 67 (L): CB 40.981 40.981 42.250 -1.269 RESID 67 (L): H 8.205 8.205 7.876 0.329 RESID 68 (E): N 123.211 123.211 118.341 4.870 RESID 68 (E): HA 4.046 4.046 4.025 0.021 RESID 68 (E): C 177.820 177.820 177.388 0.432 RESID 68 (E): CA 58.535 58.535 57.959 0.576 RESID 68 (E): CB 29.080 29.080 29.592 -0.512 RESID 68 (E): H 8.300 8.300 8.043 0.257 RESID 69 (G): N 115.507 115.507 111.728 3.779 RESID 69 (G): C 173.652 173.652 174.325 -0.673 RESID 69 (G): CA 45.347 45.347 44.740 0.607 RESID 69 (G): H 8.945 8.945 8.962 -0.017 RESID 70 (A): N 122.308 122.308 125.372 -3.064 RESID 70 (A): HA 4.490 4.490 4.419 0.071 RESID 70 (A): C 179.583 179.583 176.479 3.104 RESID 70 (A): CA 52.484 52.484 52.309 0.175 RESID 70 (A): CB 19.588 19.588 19.794 -0.206 RESID 70 (A): H 7.882 7.882 7.871 0.011 RESID 71 (T): N 111.173 111.173 111.290 -0.117 RESID 71 (T): HA 4.526 4.526 4.469 0.057 RESID 71 (T): C 174.660 174.660 175.812 -1.152 RESID 71 (T): CA 60.732 60.732 60.325 0.407 RESID 71 (T): CB 71.196 71.196 70.808 0.388 RESID 71 (T): H 8.185 8.185 8.018 0.167 RESID 72 (H): N 121.107 121.107 118.788 2.319 RESID 72 (H): HA 4.001 4.001 4.336 -0.335 RESID 72 (H): C 176.702 176.702 177.557 -0.855 RESID 72 (H): CA 61.452 61.452 59.643 1.809 RESID 72 (H): CB 30.309 30.309 29.352 0.957 RESID 72 (H): H 9.077 9.077 8.919 0.158 RESID 73 (K): N 116.672 116.672 119.640 -2.968 RESID 73 (K): HA 3.756 3.756 3.742 0.014 RESID 73 (K): C 178.603 178.603 178.676 -0.073 RESID 73 (K): CA 60.022 60.022 59.399 0.623 RESID 73 (K): CB 32.460 32.460 31.432 1.028 RESID 73 (K): H 8.473 8.473 7.988 0.485 RESID 74 (Q): N 116.558 116.558 118.441 -1.883 RESID 74 (Q): HA 3.932 3.932 4.056 -0.124 RESID 74 (Q): C 179.891 179.891 178.559 1.332 RESID 74 (Q): CA 58.571 58.571 58.607 -0.036 RESID 74 (Q): CB 28.325 28.325 28.695 -0.370 RESID 74 (Q): H 7.568 7.568 7.593 -0.025 RESID 75 (A): N 123.337 123.337 123.403 -0.066 RESID 75 (A): HA 3.794 3.794 4.053 -0.259 RESID 75 (A): C 178.309 178.309 179.314 -1.005 RESID 75 (A): CA 55.668 55.668 55.216 0.452 RESID 75 (A): CB 19.368 19.368 18.382 0.986 RESID 75 (A): H 8.320 8.320 8.075 0.245 RESID 76 (V): N 118.172 118.172 118.415 -0.243 RESID 76 (V): HA 3.187 3.187 3.693 -0.506 RESID 76 (V): C 179.705 179.705 177.530 2.175 RESID 76 (V): CA 67.152 67.152 66.812 0.340 RESID 76 (V): CB 31.175 31.175 31.488 -0.313 RESID 76 (V): H 8.122 8.122 7.734 0.388 RESID 77 (C): N 116.979 116.979 118.037 -1.058 RESID 77 (C): HA 4.201 4.201 4.054 0.147 RESID 77 (C): C 177.004 177.004 177.546 -0.542 RESID 77 (C): CA 61.892 61.892 63.320 -1.428 RESID 77 (C): CB 36.543 36.543 25.517 11.026 RESID 77 (C): H 8.327 8.327 8.047 0.280 RESID 78 (T): N 117.521 117.521 116.445 1.076 RESID 78 (T): HA 3.867 3.867 3.955 -0.088 RESID 78 (T): C 176.306 176.306 176.925 -0.619 RESID 78 (T): CA 67.197 67.197 66.516 0.681 RESID 78 (T): CB 68.145 68.145 68.701 -0.556 RESID 78 (T): H 8.259 8.259 7.901 0.358 RESID 79 (L): N 119.714 119.714 122.834 -3.120 RESID 79 (L): HA 3.836 3.836 3.979 -0.143 RESID 79 (L): CA 57.950 57.950 58.121 -0.171 RESID 79 (L): CB 41.628 41.628 41.317 0.311 RESID 79 (L): H 7.748 7.748 7.550 0.198 RESID 80 (R): N 119.613 119.613 115.329 4.284 RESID 80 (R): HA 4.115 4.115 4.020 0.095 RESID 80 (R): C 177.905 177.905 177.680 0.225 RESID 80 (R): CA 58.462 58.462 58.901 -0.439 RESID 80 (R): CB 30.770 30.770 29.785 0.985 RESID 80 (R): H 7.944 7.944 7.801 0.143 RESID 81 (N): N 119.257 119.257 115.730 3.527 RESID 81 (N): HA 4.961 4.961 4.752 0.209 RESID 81 (N): C 175.030 175.030 175.549 -0.519 RESID 81 (N): CA 52.806 52.806 53.283 -0.477 RESID 81 (N): CB 37.454 37.454 40.209 -2.755 RESID 81 (N): H 7.843 7.843 7.874 -0.031 RESID 82 (T): N 109.817 109.817 113.729 -3.912 RESID 82 (T): HA 4.391 4.391 4.486 -0.095 RESID 82 (T): C 175.114 175.114 175.205 -0.091 RESID 82 (T): CA 60.155 60.155 61.848 -1.693 RESID 82 (T): CB 72.327 72.327 70.446 1.881 RESID 82 (T): H 7.514 7.514 7.575 -0.061 RESID 83 (G): N 109.536 109.536 106.550 2.986 RESID 83 (G): C 173.492 173.492 174.660 -1.168 RESID 83 (G): CA 44.126 44.126 44.299 -0.173 RESID 83 (G): H 8.406 8.406 8.485 -0.079 RESID 84 (Q): N 117.293 117.293 118.292 -0.999 RESID 84 (Q): HA 3.968 3.968 4.191 -0.223 RESID 84 (Q): C 175.351 175.351 175.228 0.123 RESID 84 (Q): CA 58.512 58.512 58.188 0.324 RESID 84 (Q): CB 29.023 29.023 29.148 -0.125 RESID 84 (Q): H 8.218 8.218 8.602 -0.384 RESID 85 (V): N 116.238 116.238 117.876 -1.638 RESID 85 (V): HA 4.692 4.692 4.589 0.103 RESID 85 (V): C 175.864 175.864 174.901 0.963 RESID 85 (V): CA 61.342 61.342 61.241 0.101 RESID 85 (V): CB 33.374 33.374 33.218 0.156 RESID 85 (V): H 7.715 7.715 7.653 0.062 RESID 86 (V): N 128.273 128.273 126.096 2.177 RESID 86 (V): HA 4.524 4.524 4.446 0.078 RESID 86 (V): C 173.320 173.320 174.398 -1.078 RESID 86 (V): CA 60.786 60.786 60.414 0.372 RESID 86 (V): CB 35.105 35.105 35.206 -0.101 RESID 86 (V): H 9.034 9.034 8.317 0.717 RESID 87 (H): N 126.224 126.224 126.465 -0.241 RESID 87 (H): HA 5.037 5.037 4.656 0.381 RESID 87 (H): C 174.442 174.442 174.142 0.300 RESID 87 (H): CA 55.758 55.758 55.648 0.110 RESID 87 (H): CB 31.501 31.501 29.635 1.866 RESID 87 (H): H 8.761 8.761 8.801 -0.040 RESID 88 (L): N 126.604 126.604 127.467 -0.863 RESID 88 (L): HA 4.969 4.969 4.740 0.229 RESID 88 (L): C 173.306 173.306 174.370 -1.064 RESID 88 (L): CA 53.649 53.649 53.417 0.232 RESID 88 (L): CB 45.288 45.288 45.209 0.079 RESID 88 (L): H 9.045 9.045 9.066 -0.021 RESID 89 (L): N 124.501 124.501 124.426 0.075 RESID 89 (L): HA 4.721 4.721 4.660 0.061 RESID 89 (L): C 175.180 175.180 174.245 0.935 RESID 89 (L): CA 53.738 53.738 53.475 0.263 RESID 89 (L): CB 45.366 45.366 44.539 0.827 RESID 89 (L): H 7.977 7.977 8.530 -0.553 RESID 90 (L): N 127.520 127.520 125.921 1.599 RESID 90 (L): HA 5.289 5.289 4.607 0.682 RESID 90 (L): C 173.616 173.616 174.343 -0.727 RESID 90 (L): CA 54.155 54.155 53.822 0.333 RESID 90 (L): CB 46.020 46.020 46.280 -0.260 RESID 90 (L): H 8.896 8.896 8.728 0.168 RESID 91 (E): N 118.964 118.964 120.093 -1.129 RESID 91 (E): HA 5.086 5.086 5.021 0.065 RESID 91 (E): C 176.652 176.652 176.055 0.597 RESID 91 (E): CA 53.818 53.818 54.243 -0.425 RESID 91 (E): CB 33.906 33.906 33.451 0.455 RESID 91 (E): H 8.825 8.825 8.399 0.426 RESID 92 (K): N 128.805 128.805 125.668 3.137 RESID 92 (K): HA 4.369 4.369 4.641 -0.272 RESID 92 (K): C 178.011 178.011 176.600 1.411 RESID 92 (K): CA 56.340 56.340 56.672 -0.333 RESID 92 (K): CB 32.069 32.069 33.152 -1.083 RESID 92 (K): H 9.333 9.333 9.099 0.234 RESID 93 (G): N 117.774 117.774 107.459 10.315 RESID 93 (G): C 173.157 173.157 173.560 -0.403 RESID 93 (G): CA 45.175 45.175 44.812 0.363 RESID 93 (G): H 9.735 9.735 8.627 1.108 RESID 94 (Q): N 116.912 116.912 118.186 -1.274 RESID 94 (Q): HA 4.264 4.264 4.647 -0.383 RESID 94 (Q): C 175.955 175.955 175.282 0.673 RESID 94 (Q): CA 55.501 55.501 54.072 1.429 RESID 94 (Q): CB 29.718 29.718 30.625 -0.907 RESID 94 (Q): H 8.243 8.243 7.872 0.371 RESID 95 (S): N 118.157 118.157 117.426 0.731 RESID 95 (S): HA 4.662 4.662 4.685 -0.023 RESID 95 (S): CA 56.615 56.615 57.593 -0.977 RESID 95 (S): CB 63.203 63.203 62.812 0.391 RESID 95 (S): H 8.396 8.396 8.424 -0.028 RESID 96 (P): HA 4.477 4.477 4.481 -0.004 RESID 96 (P): C 176.303 176.303 176.369 -0.066 RESID 96 (P): CA 63.514 63.514 63.265 0.249 RESID 96 (P): CB 31.929 31.929 31.986 -0.057 N HA C CA CB H RESID 3 (K): 4.078 0.155 ----- -1.213 -0.563 0.567 RESID 4 (P): ----- -0.366 -0.196 0.550 0.149 ----- RESID 5 (G): 1.612 ----- 0.635 0.216 ----- 0.398 RESID 6 (D): 1.365 -0.209 0.591 2.320 -1.789 0.598 RESID 7 (I): -0.704 0.711 1.147 -0.698 -1.165 -0.052 RESID 8 (F): 1.747 0.106 -2.007 0.279 -0.014 0.541 RESID 9 (E): -2.172 0.522 0.285 -1.099 1.599 0.038 RESID 10 (V): -4.002 -0.149 -1.036 0.374 1.754 -0.346 RESID 11 (E): 0.073 -0.171 -0.655 -0.169 0.070 -0.729 RESID 12 (L): -0.797 0.036 -0.684 0.093 2.308 0.658 RESID 13 (A): -2.821 0.203 0.310 -0.918 -1.186 0.023 RESID 14 (K): -2.457 -0.527 -0.297 2.623 2.872 0.087 RESID 15 (N): -0.238 0.411 ----- -2.743 1.461 0.497 RESID 16 (D): ----- -0.238 -1.195 0.512 -2.056 ----- RESID 17 (N): -5.626 -0.370 -0.630 0.091 -1.607 0.094 RESID 18 (S): -5.967 0.351 ----- -1.893 1.351 -0.491 RESID 19 (L): 2.126 -0.054 -0.825 0.363 1.148 0.736 RESID 20 (G): -1.297 ----- 2.489 1.642 ----- 0.148 RESID 21 (I): -2.739 0.047 1.132 0.262 0.262 -0.045 RESID 22 (C): 1.631 0.373 3.109 -5.777 3.827 0.073 RESID 23 (V): 1.998 0.101 -0.193 -0.299 0.195 0.685 RESID 24 (T): 0.712 -0.102 -1.346 0.280 0.317 0.481 RESID 25 (G): 2.255 ----- 1.435 -0.176 ----- -0.296 RESID 26 (G): 0.068 ----- 0.695 -1.452 ----- -0.552 RESID 27 (V): -5.233 0.087 0.186 1.200 1.166 -0.344 RESID 28 (N): 2.691 0.381 0.344 -0.471 1.613 0.531 RESID 29 (T): -1.959 0.220 ----- 1.028 1.282 -0.289 RESID 30 (S): -1.479 0.281 0.743 -1.313 0.260 -0.205 RESID 31 (V): 3.224 -0.166 -0.447 0.975 -0.573 0.239 RESID 32 (R): -2.496 -0.009 ----- -0.755 -0.209 -0.194 RESID 33 (H): ----- -0.108 -0.815 0.945 0.185 ----- RESID 34 (G): 2.330 ----- -0.647 1.094 ----- 0.778 RESID 35 (G): -1.796 ----- -3.660 0.433 ----- -0.207 RESID 36 (I): -4.501 0.179 -0.795 -2.014 0.019 0.571 RESID 37 (Y): -4.571 0.338 -0.138 -1.643 2.310 0.172 RESID 38 (V): -1.417 -0.282 -0.334 0.066 0.085 0.289 RESID 39 (K): 3.054 -0.035 -1.096 0.169 0.000 0.668 RESID 40 (A): -3.044 -0.177 -0.351 0.162 0.520 -0.023 RESID 41 (V): 1.083 -0.172 0.516 0.858 -2.885 0.269 RESID 42 (I): 0.674 -0.208 ----- 0.470 0.135 -0.453 RESID 43 (P): ----- -0.094 0.924 0.684 0.824 ----- RESID 44 (Q): -2.180 -0.050 -0.221 1.412 -0.168 0.089 RESID 45 (G): 1.503 ----- 0.313 0.605 ----- -0.032 RESID 46 (A): -2.209 0.069 1.111 -0.635 -0.163 0.482 RESID 47 (A): -2.221 0.163 1.113 -0.464 1.004 -0.562 RESID 48 (E): 5.166 -0.222 -0.639 0.789 0.167 0.657 RESID 49 (S): -1.051 -0.088 -1.159 0.309 -0.465 -0.172 RESID 50 (D): 0.180 -0.057 0.022 1.699 2.757 -0.408 RESID 51 (G): -3.291 ----- 0.790 0.659 ----- -0.990 RESID 52 (R): -3.236 0.242 -0.053 0.579 2.120 -0.189 RESID 53 (I): 1.343 0.010 -0.766 0.769 0.761 0.552 RESID 54 (H): 0.404 -0.234 -1.124 0.669 0.764 -0.424 RESID 55 (K): 0.006 -0.402 -0.377 0.774 -0.242 -0.039 RESID 56 (G): -0.280 ----- 0.222 -0.201 ----- 0.438 RESID 57 (D): -1.752 0.184 0.058 -0.174 -1.032 0.268 RESID 58 (R): 4.965 -0.368 0.642 0.510 1.973 0.591 RESID 59 (V): 5.210 -0.526 -0.979 0.943 -2.365 0.170 RESID 60 (L): 6.809 -0.484 2.070 1.197 -0.497 0.791 RESID 61 (A): -1.230 -0.357 -0.055 1.937 -0.683 0.345 RESID 62 (V): 0.171 -0.073 -0.471 -0.921 -0.010 0.020 RESID 63 (N): 0.837 0.170 -0.325 0.065 -1.331 0.879 RESID 64 (G): 1.531 ----- -0.149 0.207 ----- 0.464 RESID 65 (V): 1.407 -0.223 0.215 1.047 -1.024 0.303 RESID 66 (S): -3.286 -0.050 1.955 -0.666 0.622 -0.117 RESID 67 (L): -0.211 0.057 -0.757 -1.355 -1.269 0.329 RESID 68 (E): 4.870 0.021 0.432 0.576 -0.512 0.257 RESID 69 (G): 3.779 ----- -0.673 0.607 ----- -0.017 RESID 70 (A): -3.064 0.071 3.104 0.175 -0.206 0.011 RESID 71 (T): -0.117 0.057 -1.152 0.407 0.388 0.167 RESID 72 (H): 2.319 -0.335 -0.855 1.809 0.957 0.158 RESID 73 (K): -2.968 0.014 -0.073 0.623 1.028 0.485 RESID 74 (Q): -1.883 -0.124 1.332 -0.036 -0.370 -0.025 RESID 75 (A): -0.066 -0.259 -1.005 0.452 0.986 0.245 RESID 76 (V): -0.243 -0.506 2.175 0.340 -0.313 0.388 RESID 77 (C): -1.058 0.147 -0.542 -1.428 11.026 0.280 RESID 78 (T): 1.076 -0.088 -0.619 0.681 -0.556 0.358 RESID 79 (L): -3.120 -0.143 ----- -0.171 0.311 0.198 RESID 80 (R): 4.284 0.095 0.225 -0.439 0.985 0.143 RESID 81 (N): 3.527 0.209 -0.519 -0.477 -2.755 -0.031 RESID 82 (T): -3.912 -0.095 -0.091 -1.693 1.881 -0.061 RESID 83 (G): 2.986 ----- -1.168 -0.173 ----- -0.079 RESID 84 (Q): -0.999 -0.223 0.123 0.324 -0.125 -0.384 RESID 85 (V): -1.638 0.103 0.963 0.101 0.156 0.062 RESID 86 (V): 2.177 0.078 -1.078 0.372 -0.101 0.717 RESID 87 (H): -0.241 0.381 0.300 0.110 1.866 -0.040 RESID 88 (L): -0.863 0.229 -1.064 0.232 0.079 -0.021 RESID 89 (L): 0.075 0.061 0.935 0.263 0.827 -0.553 RESID 90 (L): 1.599 0.682 -0.727 0.333 -0.260 0.168 RESID 91 (E): -1.129 0.065 0.597 -0.425 0.455 0.426 RESID 92 (K): 3.137 -0.272 1.411 -0.333 -1.083 0.234 RESID 93 (G): 10.315 ----- -0.403 0.363 ----- 1.108 RESID 94 (Q): -1.274 -0.383 0.673 1.429 -0.907 0.371 RESID 95 (S): 0.731 -0.023 ----- -0.977 0.391 -0.028 RESID 96 (P): ----- -0.004 -0.066 0.249 -0.057 ----- DATA CS_STAT_INFO N RMS: 2.870 ppm Count: 89 Average Difference: -0.026 +/- 2.886 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 108 Average Difference: -0.048 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 87 Average Difference: -0.004 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 95 Average Difference: -0.092 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.740 ppm Count: 82 Average Difference: -0.346 +/- 1.716 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 89 Average Difference: -0.145 +/- 0.394 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.452 0.020 RESID 2 (P): C 175.867 175.867 176.355 -0.488 RESID 2 (P): CA 62.840 62.840 62.339 0.501 RESID 2 (P): CB 32.313 32.313 32.339 -0.026 RESID 3 (K): N 124.698 124.698 121.178 3.520 RESID 3 (K): HA 4.607 4.607 4.518 0.089 RESID 3 (K): CA 53.607 53.607 54.480 -0.873 RESID 3 (K): CB 31.587 31.587 32.463 -0.876 RESID 3 (K): H 8.933 8.933 8.384 0.549 RESID 4 (P): HA 3.941 3.941 4.193 -0.252 RESID 4 (P): C 177.504 177.504 177.573 -0.069 RESID 4 (P): CA 64.512 64.512 63.765 0.747 RESID 4 (P): CB 31.670 31.670 31.253 0.417 RESID 5 (G): N 113.652 113.652 113.254 0.398 RESID 5 (G): C 174.146 174.146 173.741 0.405 RESID 5 (G): CA 45.072 45.072 44.971 0.101 RESID 5 (G): H 9.014 9.014 8.334 0.680 RESID 6 (D): N 121.766 121.766 120.587 1.179 RESID 6 (D): HA 4.671 4.671 4.896 -0.225 RESID 6 (D): C 175.762 175.762 175.080 0.682 RESID 6 (D): CA 54.899 54.899 52.843 2.056 RESID 6 (D): CB 41.406 41.406 43.130 -1.724 RESID 6 (D): H 8.489 8.489 7.932 0.557 RESID 7 (I): N 121.794 121.794 122.660 -0.866 RESID 7 (I): HA 5.333 5.333 4.988 0.345 RESID 7 (I): C 176.854 176.854 175.679 1.175 RESID 7 (I): CA 59.632 59.632 60.045 -0.414 RESID 7 (I): CB 38.215 38.215 40.047 -1.832 RESID 7 (I): H 8.368 8.368 8.358 0.010 RESID 8 (F): N 125.873 125.873 123.943 1.930 RESID 8 (F): HA 5.064 5.064 4.975 0.089 RESID 8 (F): C 171.167 171.167 173.295 -2.128 RESID 8 (F): CA 55.550 55.550 55.423 0.127 RESID 8 (F): CB 41.333 41.333 41.236 0.097 RESID 8 (F): H 9.498 9.498 8.724 0.774 RESID 9 (E): N 119.065 119.065 119.874 -0.809 RESID 9 (E): HA 5.215 5.215 4.813 0.402 RESID 9 (E): C 176.019 176.019 175.509 0.510 RESID 9 (E): CA 53.989 53.989 55.816 -1.827 RESID 9 (E): CB 33.411 33.411 31.028 2.383 RESID 9 (E): H 8.502 8.502 8.621 -0.119 RESID 10 (V): N 120.078 120.078 122.272 -2.194 RESID 10 (V): HA 4.135 4.135 4.491 -0.356 RESID 10 (V): C 173.177 173.177 174.210 -1.033 RESID 10 (V): CA 61.113 61.113 60.398 0.715 RESID 10 (V): CB 36.781 36.781 35.571 1.210 RESID 10 (V): H 8.581 8.581 9.186 -0.605 RESID 11 (E): N 126.482 126.482 127.036 -0.554 RESID 11 (E): HA 4.999 4.999 5.190 -0.191 RESID 11 (E): C 174.618 174.618 174.945 -0.327 RESID 11 (E): CA 54.814 54.814 54.591 0.223 RESID 11 (E): CB 31.008 31.008 31.357 -0.349 RESID 11 (E): H 7.810 7.810 8.662 -0.852 RESID 12 (L): N 126.093 126.093 126.061 0.032 RESID 12 (L): HA 4.654 4.654 4.688 -0.034 RESID 12 (L): C 174.013 174.013 174.895 -0.882 RESID 12 (L): CA 53.174 53.174 53.200 -0.026 RESID 12 (L): CB 45.866 45.866 44.148 1.718 RESID 12 (L): H 8.888 8.888 8.776 0.112 RESID 13 (A): N 126.137 126.137 128.769 -2.632 RESID 13 (A): HA 5.101 5.101 4.760 0.341 RESID 13 (A): C 177.290 177.290 177.380 -0.090 RESID 13 (A): CA 49.883 49.883 50.813 -0.930 RESID 13 (A): CB 19.409 19.409 21.125 -1.716 RESID 13 (A): H 8.494 8.494 8.648 -0.154 RESID 14 (K): N 120.270 120.270 121.557 -1.287 RESID 14 (K): HA 3.798 3.798 4.476 -0.678 RESID 14 (K): C 176.313 176.313 176.290 0.023 RESID 14 (K): CA 57.798 57.798 55.159 2.639 RESID 14 (K): CB 33.913 33.913 31.308 2.604 RESID 14 (K): H 8.486 8.486 8.126 0.360 RESID 15 (N): N 117.746 117.746 117.767 -0.021 RESID 15 (N): HA 4.824 4.824 4.563 0.261 RESID 15 (N): CA 52.779 52.779 55.046 -2.267 RESID 15 (N): CB 40.122 40.122 38.493 1.629 RESID 15 (N): H 8.139 8.139 8.072 0.067 RESID 16 (D): HA 4.301 4.301 4.566 -0.265 RESID 16 (D): C 175.367 175.367 176.138 -0.771 RESID 16 (D): CA 55.452 55.452 56.722 -1.270 RESID 16 (D): CB 39.456 39.456 41.684 -2.228 RESID 17 (N): N 111.793 111.793 114.206 -2.413 RESID 17 (N): HA 4.380 4.380 4.837 -0.457 RESID 17 (N): C 174.599 174.599 173.853 0.746 RESID 17 (N): CA 53.793 53.793 52.367 1.426 RESID 17 (N): CB 38.716 38.716 40.059 -1.343 RESID 17 (N): H 8.698 8.698 8.241 0.457 RESID 18 (S): N 112.321 112.321 116.312 -3.991 RESID 18 (S): HA 4.827 4.827 4.363 0.464 RESID 18 (S): CA 56.795 56.795 59.860 -3.065 RESID 18 (S): CB 64.855 64.855 63.842 1.013 RESID 18 (S): H 7.989 7.989 8.393 -0.404 RESID 19 (L): N 127.097 127.097 123.237 3.860 RESID 19 (L): HA 4.166 4.166 4.014 0.152 RESID 19 (L): C 177.329 177.329 178.457 -1.128 RESID 19 (L): CA 56.513 56.513 57.364 -0.851 RESID 19 (L): CB 43.319 43.319 41.762 1.557 RESID 19 (L): H 9.247 9.247 8.627 0.620 RESID 20 (G): N 104.340 104.340 104.269 0.071 RESID 20 (G): C 175.984 175.984 173.763 2.221 RESID 20 (G): CA 46.799 46.799 45.415 1.384 RESID 20 (G): H 8.664 8.664 8.287 0.377 RESID 21 (I): N 115.279 115.279 118.476 -3.197 RESID 21 (I): HA 4.996 4.996 5.181 -0.185 RESID 21 (I): C 175.972 175.972 175.294 0.678 RESID 21 (I): CA 59.781 59.781 59.724 0.057 RESID 21 (I): CB 42.622 42.622 41.668 0.954 RESID 21 (I): H 7.614 7.614 7.778 -0.164 RESID 22 (C): N 122.210 122.210 122.030 0.180 RESID 22 (C): HA 5.271 5.271 5.121 0.150 RESID 22 (C): C 175.904 175.904 172.980 2.924 RESID 22 (C): CA 51.945 51.945 57.518 -5.573 RESID 22 (C): CB 35.192 35.192 30.868 4.324 RESID 22 (C): H 8.506 8.506 8.627 -0.121 RESID 23 (V): N 117.739 117.739 115.852 1.887 RESID 23 (V): HA 5.467 5.467 5.392 0.075 RESID 23 (V): C 173.821 173.821 174.051 -0.230 RESID 23 (V): CA 59.820 59.820 60.108 -0.288 RESID 23 (V): CB 35.755 35.755 35.636 0.119 RESID 23 (V): H 9.203 9.203 8.468 0.735 RESID 24 (T): N 114.753 114.753 114.057 0.696 RESID 24 (T): HA 4.649 4.649 4.730 -0.081 RESID 24 (T): C 171.786 171.786 173.166 -1.380 RESID 24 (T): CA 59.529 59.529 59.326 0.203 RESID 24 (T): CB 70.563 70.563 70.344 0.219 RESID 24 (T): H 9.237 9.237 8.610 0.627 RESID 25 (G): N 111.927 111.927 109.047 2.880 RESID 25 (G): C 174.099 174.099 172.525 1.574 RESID 25 (G): CA 44.612 44.612 44.634 -0.022 RESID 25 (G): H 8.291 8.291 8.419 -0.128 RESID 26 (G): N 107.140 107.140 106.910 0.230 RESID 26 (G): C 176.180 176.180 175.087 1.093 RESID 26 (G): CA 43.803 43.803 45.280 -1.477 RESID 26 (G): H 7.545 7.545 7.893 -0.348 RESID 27 (V): N 116.837 116.837 120.897 -4.060 RESID 27 (V): HA 4.126 4.126 3.945 0.181 RESID 27 (V): C 175.764 175.764 175.765 -0.001 RESID 27 (V): CA 63.795 63.795 62.504 1.291 RESID 27 (V): CB 31.983 31.983 30.539 1.444 RESID 27 (V): H 8.091 8.091 8.287 -0.196 RESID 28 (N): N 117.997 117.997 117.234 0.763 RESID 28 (N): HA 4.809 4.809 4.395 0.414 RESID 28 (N): C 174.860 174.860 174.332 0.528 RESID 28 (N): CA 53.455 53.455 53.743 -0.288 RESID 28 (N): CB 37.747 37.747 37.196 0.551 RESID 28 (N): H 8.795 8.795 8.234 0.561 RESID 29 (T): N 111.381 111.381 113.746 -2.365 RESID 29 (T): HA 4.689 4.689 4.514 0.175 RESID 29 (T): CA 61.526 61.526 59.993 1.533 RESID 29 (T): CB 70.889 70.889 69.716 1.173 RESID 29 (T): H 7.858 7.858 8.121 -0.263 RESID 30 (S): N 114.070 114.070 115.947 -1.877 RESID 30 (S): HA 4.535 4.535 4.103 0.432 RESID 30 (S): C 174.879 174.879 174.165 0.714 RESID 30 (S): CA 58.380 58.380 60.417 -2.037 RESID 30 (S): CB 63.532 63.532 63.138 0.394 RESID 30 (S): H 8.433 8.433 8.708 -0.275 RESID 31 (V): N 118.337 118.337 115.889 2.448 RESID 31 (V): HA 4.091 4.091 4.254 -0.163 RESID 31 (V): C 176.528 176.528 175.573 0.955 RESID 31 (V): CA 62.145 62.145 61.272 0.873 RESID 31 (V): CB 32.500 32.500 32.931 -0.430 RESID 31 (V): H 7.588 7.588 7.450 0.138 RESID 32 (R): N 124.670 124.670 126.438 -1.768 RESID 32 (R): HA 4.011 4.011 4.330 -0.319 RESID 32 (R): CA 57.972 57.972 57.633 0.339 RESID 32 (R): CB 29.575 29.575 29.985 -0.410 RESID 32 (R): H 8.511 8.511 8.730 -0.219 RESID 33 (H): HA 4.573 4.573 4.436 0.137 RESID 33 (H): C 175.064 175.064 175.933 -0.869 RESID 33 (H): CA 56.831 56.831 57.018 -0.187 RESID 33 (H): CB 29.118 29.118 29.691 -0.573 RESID 34 (G): N 109.531 109.531 106.214 3.317 RESID 34 (G): C 174.582 174.582 174.831 -0.249 RESID 34 (G): CA 46.581 46.581 45.651 0.930 RESID 34 (G): H 8.471 8.471 7.656 0.815 RESID 35 (G): N 105.151 105.151 107.771 -2.620 RESID 35 (G): C 170.505 170.505 174.242 -3.737 RESID 35 (G): CA 44.577 44.577 43.779 0.798 RESID 35 (G): H 7.833 7.833 7.728 0.105 RESID 36 (I): N 119.676 119.676 122.819 -3.143 RESID 36 (I): HA 4.712 4.712 4.419 0.293 RESID 36 (I): C 174.641 174.641 175.377 -0.736 RESID 36 (I): CA 57.084 57.084 59.058 -1.974 RESID 36 (I): CB 35.732 35.732 35.633 0.099 RESID 36 (I): H 8.350 8.350 7.640 0.710 RESID 37 (Y): N 123.307 123.307 127.753 -4.446 RESID 37 (Y): HA 5.307 5.307 4.893 0.414 RESID 37 (Y): C 176.165 176.165 176.343 -0.178 RESID 37 (Y): CA 55.847 55.847 57.738 -1.891 RESID 37 (Y): CB 42.329 42.329 39.912 2.417 RESID 37 (Y): H 8.892 8.892 8.671 0.221 RESID 38 (V): N 120.580 120.580 121.498 -0.918 RESID 38 (V): HA 3.736 3.736 4.037 -0.301 RESID 38 (V): C 175.983 175.983 176.123 -0.140 RESID 38 (V): CA 64.670 64.670 64.467 0.203 RESID 38 (V): CB 31.528 31.528 31.488 0.040 RESID 38 (V): H 9.365 9.365 9.132 0.233 RESID 39 (K): N 133.297 133.297 129.925 3.372 RESID 39 (K): HA 4.385 4.385 4.470 -0.085 RESID 39 (K): C 174.520 174.520 175.579 -1.059 RESID 39 (K): CA 56.509 56.509 56.093 0.416 RESID 39 (K): CB 34.634 34.634 34.908 -0.274 RESID 39 (K): H 9.560 9.560 9.067 0.493 RESID 40 (A): N 118.155 118.155 120.915 -2.760 RESID 40 (A): HA 4.505 4.505 4.591 -0.086 RESID 40 (A): C 174.639 174.639 175.048 -0.409 RESID 40 (A): CA 51.795 51.795 51.872 -0.077 RESID 40 (A): CB 22.480 22.480 22.138 0.342 RESID 40 (A): H 7.498 7.498 7.553 -0.055 RESID 41 (V): N 121.634 121.634 120.208 1.426 RESID 41 (V): HA 4.409 4.409 4.891 -0.482 RESID 41 (V): C 175.829 175.829 175.717 0.112 RESID 41 (V): CA 61.304 61.304 60.454 0.850 RESID 41 (V): CB 32.195 32.195 34.755 -2.560 RESID 41 (V): H 8.634 8.634 8.078 0.556 RESID 42 (I): N 128.094 128.094 128.339 -0.245 RESID 42 (I): HA 4.146 4.146 4.274 -0.128 RESID 42 (I): CA 58.646 58.646 59.518 -0.872 RESID 42 (I): CB 38.005 38.005 38.594 -0.589 RESID 42 (I): H 7.944 7.944 8.982 -1.038 RESID 43 (P): HA 4.451 4.451 4.603 -0.152 RESID 43 (P): C 177.234 177.234 176.318 0.916 RESID 43 (P): CA 64.197 64.197 63.245 0.952 RESID 43 (P): CB 31.845 31.845 30.871 0.974 RESID 44 (Q): N 116.825 116.825 115.986 0.839 RESID 44 (Q): HA 3.849 3.849 3.953 -0.104 RESID 44 (Q): C 175.752 175.752 175.500 0.252 RESID 44 (Q): CA 58.132 58.132 56.745 1.387 RESID 44 (Q): CB 26.474 26.474 26.364 0.110 RESID 44 (Q): H 9.345 9.345 9.125 0.220 RESID 45 (G): N 106.186 106.186 105.285 0.901 RESID 45 (G): C 174.374 174.374 174.187 0.187 RESID 45 (G): CA 44.724 44.724 44.202 0.522 RESID 45 (G): H 7.887 7.887 7.625 0.262 RESID 46 (A): N 120.843 120.843 123.130 -2.287 RESID 46 (A): HA 4.059 4.059 3.975 0.084 RESID 46 (A): C 180.628 180.628 179.385 1.243 RESID 46 (A): CA 55.035 55.035 55.289 -0.254 RESID 46 (A): CB 18.622 18.622 18.875 -0.253 RESID 46 (A): H 8.907 8.907 8.487 0.420 RESID 47 (A): N 118.721 118.721 120.906 -2.185 RESID 47 (A): HA 4.071 4.071 3.879 0.192 RESID 47 (A): C 180.589 180.589 178.948 1.641 RESID 47 (A): CA 54.846 54.846 55.501 -0.655 RESID 47 (A): CB 18.769 18.769 18.058 0.711 RESID 47 (A): H 7.856 7.856 8.296 -0.440 RESID 48 (E): N 124.373 124.373 119.346 5.027 RESID 48 (E): HA 3.809 3.809 4.011 -0.202 RESID 48 (E): C 178.120 178.120 178.669 -0.549 RESID 48 (E): CA 59.857 59.857 58.976 0.881 RESID 48 (E): CB 29.619 29.619 29.499 0.120 RESID 48 (E): H 9.195 9.195 8.596 0.599 RESID 49 (S): N 113.220 113.220 113.812 -0.592 RESID 49 (S): HA 4.099 4.099 4.224 -0.125 RESID 49 (S): C 175.707 175.707 176.603 -0.896 RESID 49 (S): CA 61.168 61.168 60.669 0.499 RESID 49 (S): CB 62.775 62.775 63.126 -0.351 RESID 49 (S): H 8.020 8.020 7.961 0.059 RESID 50 (D): N 120.022 120.022 119.806 0.216 RESID 50 (D): HA 4.380 4.380 4.509 -0.129 RESID 50 (D): C 177.650 177.650 177.602 0.048 RESID 50 (D): CA 57.197 57.197 55.732 1.465 RESID 50 (D): CB 44.235 44.235 41.547 2.688 RESID 50 (D): H 7.579 7.579 8.036 -0.457 RESID 51 (G): N 102.979 102.979 108.533 -5.554 RESID 51 (G): C 175.026 175.026 173.644 1.382 RESID 51 (G): CA 46.346 46.346 45.739 0.607 RESID 51 (G): H 7.364 7.364 8.352 -0.988 RESID 52 (R): N 117.501 117.501 120.632 -3.131 RESID 52 (R): HA 4.308 4.308 4.055 0.253 RESID 52 (R): C 175.898 175.898 176.634 -0.736 RESID 52 (R): CA 57.904 57.904 58.127 -0.223 RESID 52 (R): CB 32.999 32.999 30.904 2.095 RESID 52 (R): H 7.958 7.958 7.757 0.201 RESID 53 (I): N 120.028 120.028 118.501 1.527 RESID 53 (I): HA 4.232 4.232 4.379 -0.147 RESID 53 (I): C 173.773 173.773 175.007 -1.234 RESID 53 (I): CA 61.429 61.429 60.951 0.478 RESID 53 (I): CB 39.699 39.699 38.868 0.831 RESID 53 (I): H 8.223 8.223 7.970 0.253 RESID 54 (H): N 123.681 123.681 124.944 -1.263 RESID 54 (H): HA 4.801 4.801 4.887 -0.086 RESID 54 (H): C 173.826 173.826 174.295 -0.469 RESID 54 (H): CA 54.885 54.885 54.491 0.394 RESID 54 (H): CB 33.499 33.499 33.292 0.207 RESID 54 (H): H 9.073 9.073 9.654 -0.581 RESID 55 (K): N 120.814 120.814 120.882 -0.068 RESID 55 (K): HA 3.610 3.610 4.053 -0.443 RESID 55 (K): C 177.014 177.014 177.458 -0.444 RESID 55 (K): CA 58.433 58.433 57.767 0.666 RESID 55 (K): CB 32.360 32.360 32.680 -0.320 RESID 55 (K): H 8.715 8.715 8.574 0.141 RESID 56 (G): N 114.423 114.423 114.909 -0.486 RESID 56 (G): C 174.469 174.469 173.888 0.581 RESID 56 (G): CA 44.838 44.838 45.092 -0.254 RESID 56 (G): H 9.128 9.128 8.555 0.573 RESID 57 (D): N 121.735 121.735 122.679 -0.944 RESID 57 (D): HA 4.883 4.883 4.923 -0.040 RESID 57 (D): C 174.808 174.808 174.472 0.336 RESID 57 (D): CA 55.827 55.827 54.959 0.868 RESID 57 (D): CB 41.055 41.055 42.176 -1.121 RESID 57 (D): H 8.033 8.033 7.646 0.387 RESID 58 (R): N 123.530 123.530 122.537 0.993 RESID 58 (R): HA 4.638 4.638 4.711 -0.073 RESID 58 (R): C 175.641 175.641 174.354 1.287 RESID 58 (R): CA 54.700 54.700 54.007 0.693 RESID 58 (R): CB 33.631 33.631 32.254 1.377 RESID 58 (R): H 9.097 9.097 8.441 0.656 RESID 59 (V): N 126.202 126.202 125.966 0.236 RESID 59 (V): HA 3.905 3.905 4.363 -0.458 RESID 59 (V): C 174.515 174.515 175.371 -0.856 RESID 59 (V): CA 62.152 62.152 62.076 0.076 RESID 59 (V): CB 31.074 31.074 32.075 -1.001 RESID 59 (V): H 8.898 8.898 8.966 -0.068 RESID 60 (L): N 127.209 127.209 121.178 6.031 RESID 60 (L): HA 4.320 4.320 4.828 -0.508 RESID 60 (L): C 178.352 178.352 175.846 2.506 RESID 60 (L): CA 56.161 56.161 55.153 1.008 RESID 60 (L): CB 42.625 42.625 43.360 -0.735 RESID 60 (L): H 9.193 9.193 8.862 0.331 RESID 61 (A): N 118.965 118.965 119.488 -0.523 RESID 61 (A): HA 4.939 4.939 5.451 -0.512 RESID 61 (A): C 175.332 175.332 175.524 -0.192 RESID 61 (A): CA 52.292 52.292 50.037 2.255 RESID 61 (A): CB 22.086 22.086 22.686 -0.600 RESID 61 (A): H 7.759 7.759 7.566 0.193 RESID 62 (V): N 119.695 119.695 119.154 0.541 RESID 62 (V): HA 4.484 4.484 4.563 -0.079 RESID 62 (V): C 175.538 175.538 175.842 -0.304 RESID 62 (V): CA 60.537 60.537 61.315 -0.778 RESID 62 (V): CB 33.961 33.961 33.911 0.049 RESID 62 (V): H 8.218 8.218 8.115 0.103 RESID 63 (N): N 128.940 128.940 127.572 1.368 RESID 63 (N): HA 4.571 4.571 4.444 0.127 RESID 63 (N): C 175.155 175.155 175.562 -0.407 RESID 63 (N): CA 54.459 54.459 54.352 0.106 RESID 63 (N): CB 36.919 36.919 38.161 -1.242 RESID 63 (N): H 10.387 10.387 9.368 1.019 RESID 64 (G): N 103.432 103.432 103.040 0.392 RESID 64 (G): C 173.902 173.902 173.914 -0.012 RESID 64 (G): CA 45.197 45.197 45.034 0.163 RESID 64 (G): H 9.094 9.094 8.535 0.559 RESID 65 (V): N 123.418 123.418 121.783 1.635 RESID 65 (V): HA 3.976 3.976 4.144 -0.168 RESID 65 (V): C 175.675 175.675 175.593 0.082 RESID 65 (V): CA 62.062 62.062 60.718 1.344 RESID 65 (V): CB 31.829 31.829 32.209 -0.379 RESID 65 (V): H 7.948 7.948 7.563 0.385 RESID 66 (S): N 121.122 121.122 123.939 -2.817 RESID 66 (S): HA 4.365 4.365 4.468 -0.103 RESID 66 (S): C 176.402 176.402 174.468 1.934 RESID 66 (S): CA 58.310 58.310 59.014 -0.704 RESID 66 (S): CB 63.651 63.651 63.355 0.296 RESID 66 (S): H 8.671 8.671 8.743 -0.072 RESID 67 (L): N 125.351 125.351 125.519 -0.168 RESID 67 (L): HA 4.440 4.440 4.430 0.010 RESID 67 (L): C 176.359 176.359 176.665 -0.306 RESID 67 (L): CA 53.867 53.867 54.026 -0.159 RESID 67 (L): CB 40.981 40.981 41.045 -0.064 RESID 67 (L): H 8.205 8.205 8.328 -0.123 RESID 68 (E): N 123.211 123.211 119.477 3.734 RESID 68 (E): HA 4.046 4.046 4.163 -0.117 RESID 68 (E): C 177.820 177.820 177.600 0.220 RESID 68 (E): CA 58.535 58.535 57.539 0.995 RESID 68 (E): CB 29.080 29.080 29.555 -0.475 RESID 68 (E): H 8.300 8.300 8.032 0.268 RESID 69 (G): N 115.507 115.507 111.328 4.179 RESID 69 (G): C 173.652 173.652 174.211 -0.559 RESID 69 (G): CA 45.347 45.347 44.846 0.501 RESID 69 (G): H 8.945 8.945 8.848 0.097 RESID 70 (A): N 122.308 122.308 123.933 -1.625 RESID 70 (A): HA 4.490 4.490 4.380 0.110 RESID 70 (A): C 179.583 179.583 176.701 2.882 RESID 70 (A): CA 52.484 52.484 52.115 0.369 RESID 70 (A): CB 19.588 19.588 19.869 -0.281 RESID 70 (A): H 7.882 7.882 7.447 0.435 RESID 71 (T): N 111.173 111.173 112.934 -1.761 RESID 71 (T): HA 4.526 4.526 4.464 0.062 RESID 71 (T): C 174.660 174.660 176.005 -1.345 RESID 71 (T): CA 60.732 60.732 60.376 0.356 RESID 71 (T): CB 71.196 71.196 71.011 0.185 RESID 71 (T): H 8.185 8.185 8.133 0.052 RESID 72 (H): N 121.107 121.107 119.165 1.942 RESID 72 (H): HA 4.001 4.001 4.333 -0.332 RESID 72 (H): C 176.702 176.702 177.369 -0.667 RESID 72 (H): CA 61.452 61.452 59.375 2.077 RESID 72 (H): CB 30.309 30.309 29.356 0.953 RESID 72 (H): H 9.077 9.077 8.919 0.158 RESID 73 (K): N 116.672 116.672 118.103 -1.431 RESID 73 (K): HA 3.756 3.756 3.813 -0.057 RESID 73 (K): C 178.603 178.603 178.974 -0.371 RESID 73 (K): CA 60.022 60.022 59.671 0.351 RESID 73 (K): CB 32.460 32.460 31.702 0.758 RESID 73 (K): H 8.473 8.473 7.985 0.488 RESID 74 (Q): N 116.558 116.558 118.662 -2.104 RESID 74 (Q): HA 3.932 3.932 4.081 -0.149 RESID 74 (Q): C 179.891 179.891 178.216 1.675 RESID 74 (Q): CA 58.571 58.571 58.260 0.311 RESID 74 (Q): CB 28.325 28.325 27.682 0.643 RESID 74 (Q): H 7.568 7.568 7.690 -0.122 RESID 75 (A): N 123.337 123.337 122.136 1.201 RESID 75 (A): HA 3.794 3.794 4.098 -0.304 RESID 75 (A): C 178.309 178.309 178.951 -0.642 RESID 75 (A): CA 55.668 55.668 55.326 0.342 RESID 75 (A): CB 19.368 19.368 18.250 1.118 RESID 75 (A): H 8.320 8.320 7.577 0.743 RESID 76 (V): N 118.172 118.172 118.879 -0.707 RESID 76 (V): HA 3.187 3.187 3.669 -0.482 RESID 76 (V): C 179.705 179.705 177.543 2.162 RESID 76 (V): CA 67.152 67.152 66.531 0.621 RESID 76 (V): CB 31.175 31.175 31.718 -0.543 RESID 76 (V): H 8.122 8.122 7.223 0.899 RESID 77 (C): N 116.979 116.979 117.923 -0.944 RESID 77 (C): HA 4.201 4.201 4.063 0.138 RESID 77 (C): C 177.004 177.004 177.532 -0.528 RESID 77 (C): CA 61.892 61.892 63.174 -1.282 RESID 77 (C): CB 36.543 36.543 25.406 11.137 RESID 77 (C): H 8.327 8.327 8.626 -0.299 RESID 78 (T): N 117.521 117.521 116.901 0.620 RESID 78 (T): HA 3.867 3.867 3.932 -0.065 RESID 78 (T): C 176.306 176.306 176.778 -0.472 RESID 78 (T): CA 67.197 67.197 66.534 0.662 RESID 78 (T): CB 68.145 68.145 68.551 -0.406 RESID 78 (T): H 8.259 8.259 7.898 0.361 RESID 79 (L): N 119.714 119.714 122.348 -2.634 RESID 79 (L): HA 3.836 3.836 3.964 -0.128 RESID 79 (L): CA 57.950 57.950 57.889 0.061 RESID 79 (L): CB 41.628 41.628 41.350 0.278 RESID 79 (L): H 7.748 7.748 7.529 0.219 RESID 80 (R): N 119.613 119.613 117.139 2.474 RESID 80 (R): HA 4.115 4.115 3.965 0.150 RESID 80 (R): C 177.905 177.905 177.691 0.214 RESID 80 (R): CA 58.462 58.462 59.150 -0.688 RESID 80 (R): CB 30.770 30.770 29.749 1.021 RESID 80 (R): H 7.944 7.944 8.062 -0.118 RESID 81 (N): N 119.257 119.257 116.330 2.927 RESID 81 (N): HA 4.961 4.961 4.901 0.060 RESID 81 (N): C 175.030 175.030 175.325 -0.295 RESID 81 (N): CA 52.806 52.806 53.193 -0.387 RESID 81 (N): CB 37.454 37.454 39.702 -2.248 RESID 81 (N): H 7.843 7.843 7.781 0.062 RESID 82 (T): N 109.817 109.817 114.692 -4.875 RESID 82 (T): HA 4.391 4.391 4.499 -0.108 RESID 82 (T): C 175.114 175.114 175.107 0.007 RESID 82 (T): CA 60.155 60.155 61.498 -1.343 RESID 82 (T): CB 72.327 72.327 69.951 2.376 RESID 82 (T): H 7.514 7.514 7.733 -0.219 RESID 83 (G): N 109.536 109.536 107.101 2.435 RESID 83 (G): C 173.492 173.492 175.223 -1.731 RESID 83 (G): CA 44.126 44.126 45.202 -1.076 RESID 83 (G): H 8.406 8.406 8.372 0.034 RESID 84 (Q): N 117.293 117.293 118.705 -1.412 RESID 84 (Q): HA 3.968 3.968 4.254 -0.286 RESID 84 (Q): C 175.351 175.351 175.339 0.012 RESID 84 (Q): CA 58.512 58.512 57.904 0.608 RESID 84 (Q): CB 29.023 29.023 29.059 -0.036 RESID 84 (Q): H 8.218 8.218 8.436 -0.218 RESID 85 (V): N 116.238 116.238 117.514 -1.276 RESID 85 (V): HA 4.692 4.692 4.606 0.086 RESID 85 (V): C 175.864 175.864 175.484 0.380 RESID 85 (V): CA 61.342 61.342 60.686 0.656 RESID 85 (V): CB 33.374 33.374 33.843 -0.469 RESID 85 (V): H 7.715 7.715 7.555 0.160 RESID 86 (V): N 128.273 128.273 126.340 1.933 RESID 86 (V): HA 4.524 4.524 4.307 0.217 RESID 86 (V): C 173.320 173.320 174.554 -1.234 RESID 86 (V): CA 60.786 60.786 60.373 0.412 RESID 86 (V): CB 35.105 35.105 34.682 0.423 RESID 86 (V): H 9.034 9.034 8.871 0.163 RESID 87 (H): N 126.224 126.224 126.314 -0.090 RESID 87 (H): HA 5.037 5.037 4.977 0.060 RESID 87 (H): C 174.442 174.442 174.461 -0.019 RESID 87 (H): CA 55.758 55.758 55.544 0.214 RESID 87 (H): CB 31.501 31.501 29.786 1.715 RESID 87 (H): H 8.761 8.761 8.759 0.002 RESID 88 (L): N 126.604 126.604 125.704 0.900 RESID 88 (L): HA 4.969 4.969 4.766 0.203 RESID 88 (L): C 173.306 173.306 174.571 -1.265 RESID 88 (L): CA 53.649 53.649 53.618 0.031 RESID 88 (L): CB 45.288 45.288 45.048 0.240 RESID 88 (L): H 9.045 9.045 9.426 -0.381 RESID 89 (L): N 124.501 124.501 124.819 -0.318 RESID 89 (L): HA 4.721 4.721 4.801 -0.080 RESID 89 (L): C 175.180 175.180 174.386 0.794 RESID 89 (L): CA 53.738 53.738 53.386 0.352 RESID 89 (L): CB 45.366 45.366 44.421 0.945 RESID 89 (L): H 7.977 7.977 8.492 -0.515 RESID 90 (L): N 127.520 127.520 126.517 1.003 RESID 90 (L): HA 5.289 5.289 4.950 0.339 RESID 90 (L): C 173.616 173.616 174.401 -0.785 RESID 90 (L): CA 54.155 54.155 53.576 0.579 RESID 90 (L): CB 46.020 46.020 46.402 -0.382 RESID 90 (L): H 8.896 8.896 8.771 0.125 RESID 91 (E): N 118.964 118.964 120.832 -1.868 RESID 91 (E): HA 5.086 5.086 4.907 0.179 RESID 91 (E): C 176.652 176.652 175.609 1.043 RESID 91 (E): CA 53.818 53.818 54.385 -0.567 RESID 91 (E): CB 33.906 33.906 33.107 0.799 RESID 91 (E): H 8.825 8.825 9.043 -0.218 RESID 92 (K): N 128.805 128.805 128.031 0.774 RESID 92 (K): HA 4.369 4.369 4.492 -0.123 RESID 92 (K): C 178.011 178.011 177.002 1.009 RESID 92 (K): CA 56.340 56.340 57.032 -0.692 RESID 92 (K): CB 32.069 32.069 33.336 -1.267 RESID 92 (K): H 9.333 9.333 8.934 0.399 RESID 93 (G): N 117.774 117.774 111.194 6.580 RESID 93 (G): C 173.157 173.157 173.384 -0.227 RESID 93 (G): CA 45.175 45.175 44.814 0.361 RESID 93 (G): H 9.735 9.735 8.488 1.247 RESID 94 (Q): N 116.912 116.912 120.028 -3.116 RESID 94 (Q): HA 4.264 4.264 4.618 -0.354 RESID 94 (Q): C 175.955 175.955 175.647 0.308 RESID 94 (Q): CA 55.501 55.501 54.877 0.624 RESID 94 (Q): CB 29.718 29.718 30.193 -0.475 RESID 94 (Q): H 8.243 8.243 8.624 -0.381 RESID 95 (S): N 118.157 118.157 116.597 1.560 RESID 95 (S): HA 4.662 4.662 4.848 -0.186 RESID 95 (S): CA 56.615 56.615 56.573 0.042 RESID 95 (S): CB 63.203 63.203 62.941 0.262 RESID 95 (S): H 8.396 8.396 8.328 0.068 RESID 96 (P): HA 4.477 4.477 4.575 -0.098 RESID 96 (P): C 176.303 176.303 176.412 -0.109 RESID 96 (P): CA 63.514 63.514 62.884 0.630 RESID 96 (P): CB 31.929 31.929 32.130 -0.201 N HA C CA CB H RESID 3 (K): 3.520 0.089 ----- -0.873 -0.876 0.549 RESID 4 (P): ----- -0.252 -0.069 0.747 0.417 ----- RESID 5 (G): 0.398 ----- 0.405 0.101 ----- 0.680 RESID 6 (D): 1.179 -0.225 0.682 2.056 -1.724 0.557 RESID 7 (I): -0.866 0.345 1.175 -0.414 -1.832 0.010 RESID 8 (F): 1.930 0.089 -2.128 0.127 0.097 0.774 RESID 9 (E): -0.809 0.402 0.510 -1.827 2.383 -0.119 RESID 10 (V): -2.194 -0.356 -1.033 0.715 1.210 -0.605 RESID 11 (E): -0.554 -0.191 -0.327 0.223 -0.349 -0.852 RESID 12 (L): 0.032 -0.034 -0.882 -0.026 1.718 0.112 RESID 13 (A): -2.632 0.341 -0.090 -0.930 -1.716 -0.154 RESID 14 (K): -1.287 -0.678 0.023 2.639 2.604 0.360 RESID 15 (N): -0.021 0.261 ----- -2.267 1.629 0.067 RESID 16 (D): ----- -0.265 -0.771 -1.270 -2.228 ----- RESID 17 (N): -2.413 -0.457 0.746 1.426 -1.343 0.457 RESID 18 (S): -3.991 0.464 ----- -3.065 1.013 -0.404 RESID 19 (L): 3.860 0.152 -1.128 -0.851 1.557 0.620 RESID 20 (G): 0.071 ----- 2.221 1.384 ----- 0.377 RESID 21 (I): -3.197 -0.185 0.678 0.057 0.954 -0.164 RESID 22 (C): 0.180 0.150 2.924 -5.573 4.324 -0.121 RESID 23 (V): 1.887 0.075 -0.230 -0.288 0.119 0.735 RESID 24 (T): 0.696 -0.081 -1.380 0.203 0.219 0.627 RESID 25 (G): 2.880 ----- 1.574 -0.022 ----- -0.128 RESID 26 (G): 0.230 ----- 1.093 -1.477 ----- -0.348 RESID 27 (V): -4.060 0.181 -0.001 1.291 1.444 -0.196 RESID 28 (N): 0.763 0.414 0.528 -0.288 0.551 0.561 RESID 29 (T): -2.365 0.175 ----- 1.533 1.173 -0.263 RESID 30 (S): -1.877 0.432 0.714 -2.037 0.394 -0.275 RESID 31 (V): 2.448 -0.163 0.955 0.873 -0.430 0.138 RESID 32 (R): -1.768 -0.319 ----- 0.339 -0.410 -0.219 RESID 33 (H): ----- 0.137 -0.869 -0.187 -0.573 ----- RESID 34 (G): 3.317 ----- -0.249 0.930 ----- 0.815 RESID 35 (G): -2.620 ----- -3.737 0.798 ----- 0.105 RESID 36 (I): -3.143 0.293 -0.736 -1.974 0.099 0.710 RESID 37 (Y): -4.446 0.414 -0.178 -1.891 2.417 0.221 RESID 38 (V): -0.918 -0.301 -0.140 0.203 0.040 0.233 RESID 39 (K): 3.372 -0.085 -1.059 0.416 -0.274 0.493 RESID 40 (A): -2.760 -0.086 -0.409 -0.077 0.342 -0.055 RESID 41 (V): 1.426 -0.482 0.112 0.850 -2.560 0.556 RESID 42 (I): -0.245 -0.128 ----- -0.872 -0.589 -1.038 RESID 43 (P): ----- -0.152 0.916 0.952 0.974 ----- RESID 44 (Q): 0.839 -0.104 0.252 1.387 0.110 0.220 RESID 45 (G): 0.901 ----- 0.187 0.522 ----- 0.262 RESID 46 (A): -2.287 0.084 1.243 -0.254 -0.253 0.420 RESID 47 (A): -2.185 0.192 1.641 -0.655 0.711 -0.440 RESID 48 (E): 5.027 -0.202 -0.549 0.881 0.120 0.599 RESID 49 (S): -0.592 -0.125 -0.896 0.499 -0.351 0.059 RESID 50 (D): 0.216 -0.129 0.048 1.465 2.688 -0.457 RESID 51 (G): -5.554 ----- 1.382 0.607 ----- -0.988 RESID 52 (R): -3.131 0.253 -0.736 -0.223 2.095 0.201 RESID 53 (I): 1.527 -0.147 -1.234 0.478 0.831 0.253 RESID 54 (H): -1.263 -0.086 -0.469 0.394 0.207 -0.581 RESID 55 (K): -0.068 -0.443 -0.444 0.666 -0.320 0.141 RESID 56 (G): -0.486 ----- 0.581 -0.254 ----- 0.573 RESID 57 (D): -0.944 -0.040 0.336 0.868 -1.121 0.387 RESID 58 (R): 0.993 -0.073 1.287 0.693 1.377 0.656 RESID 59 (V): 0.236 -0.458 -0.856 0.076 -1.001 -0.068 RESID 60 (L): 6.031 -0.508 2.506 1.008 -0.735 0.331 RESID 61 (A): -0.523 -0.512 -0.192 2.255 -0.600 0.193 RESID 62 (V): 0.541 -0.079 -0.304 -0.778 0.049 0.103 RESID 63 (N): 1.368 0.127 -0.407 0.106 -1.242 1.019 RESID 64 (G): 0.392 ----- -0.012 0.163 ----- 0.559 RESID 65 (V): 1.635 -0.168 0.082 1.344 -0.379 0.385 RESID 66 (S): -2.817 -0.103 1.934 -0.704 0.296 -0.072 RESID 67 (L): -0.168 0.010 -0.306 -0.159 -0.064 -0.123 RESID 68 (E): 3.734 -0.117 0.220 0.995 -0.475 0.268 RESID 69 (G): 4.179 ----- -0.559 0.501 ----- 0.097 RESID 70 (A): -1.625 0.110 2.882 0.369 -0.281 0.435 RESID 71 (T): -1.761 0.062 -1.345 0.356 0.185 0.052 RESID 72 (H): 1.942 -0.332 -0.667 2.077 0.953 0.158 RESID 73 (K): -1.431 -0.057 -0.371 0.351 0.758 0.488 RESID 74 (Q): -2.104 -0.149 1.675 0.311 0.643 -0.122 RESID 75 (A): 1.201 -0.304 -0.642 0.342 1.118 0.743 RESID 76 (V): -0.707 -0.482 2.162 0.621 -0.543 0.899 RESID 77 (C): -0.944 0.138 -0.528 -1.282 11.137 -0.299 RESID 78 (T): 0.620 -0.065 -0.472 0.662 -0.406 0.361 RESID 79 (L): -2.634 -0.128 ----- 0.061 0.278 0.219 RESID 80 (R): 2.474 0.150 0.214 -0.688 1.021 -0.118 RESID 81 (N): 2.927 0.060 -0.295 -0.387 -2.248 0.062 RESID 82 (T): -4.875 -0.108 0.007 -1.343 2.376 -0.219 RESID 83 (G): 2.435 ----- -1.731 -1.076 ----- 0.034 RESID 84 (Q): -1.412 -0.286 0.012 0.608 -0.036 -0.218 RESID 85 (V): -1.276 0.086 0.380 0.656 -0.469 0.160 RESID 86 (V): 1.933 0.217 -1.234 0.412 0.423 0.163 RESID 87 (H): -0.090 0.060 -0.019 0.214 1.715 0.002 RESID 88 (L): 0.900 0.203 -1.265 0.031 0.240 -0.381 RESID 89 (L): -0.318 -0.080 0.794 0.352 0.945 -0.515 RESID 90 (L): 1.003 0.339 -0.785 0.579 -0.382 0.125 RESID 91 (E): -1.868 0.179 1.043 -0.567 0.799 -0.218 RESID 92 (K): 0.774 -0.123 1.009 -0.692 -1.267 0.399 RESID 93 (G): 6.580 ----- -0.227 0.361 ----- 1.247 RESID 94 (Q): -3.116 -0.354 0.308 0.624 -0.475 -0.381 RESID 95 (S): 1.560 -0.186 ----- 0.042 0.262 0.068 RESID 96 (P): ----- -0.098 -0.109 0.630 -0.201 ----- DATA CS_STAT_INFO N RMS: 2.373 ppm Count: 89 Average Difference: 0.070 +/- 2.385 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 108 Average Difference: -0.023 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.086 ppm Count: 87 Average Difference: -0.056 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 95 Average Difference: -0.081 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.729 ppm Count: 82 Average Difference: -0.356 +/- 1.702 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 89 Average Difference: -0.134 +/- 0.434 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.573 -0.101 RESID 2 (P): C 175.867 175.867 176.090 -0.223 RESID 2 (P): CA 62.840 62.840 62.592 0.248 RESID 2 (P): CB 32.313 32.313 32.546 -0.233 RESID 3 (K): N 124.698 124.698 120.903 3.795 RESID 3 (K): HA 4.607 4.607 4.489 0.118 RESID 3 (K): CA 53.607 53.607 54.380 -0.773 RESID 3 (K): CB 31.587 31.587 32.304 -0.717 RESID 3 (K): H 8.933 8.933 8.341 0.592 RESID 4 (P): HA 3.941 3.941 4.262 -0.321 RESID 4 (P): C 177.504 177.504 177.493 0.011 RESID 4 (P): CA 64.512 64.512 64.185 0.327 RESID 4 (P): CB 31.670 31.670 31.536 0.134 RESID 5 (G): N 113.652 113.652 113.187 0.465 RESID 5 (G): C 174.146 174.146 174.488 -0.342 RESID 5 (G): CA 45.072 45.072 44.825 0.247 RESID 5 (G): H 9.014 9.014 7.749 1.265 RESID 6 (D): N 121.766 121.766 122.600 -0.834 RESID 6 (D): HA 4.671 4.671 4.660 0.011 RESID 6 (D): C 175.762 175.762 175.801 -0.039 RESID 6 (D): CA 54.899 54.899 54.685 0.213 RESID 6 (D): CB 41.406 41.406 42.360 -0.954 RESID 6 (D): H 8.489 8.489 7.943 0.546 RESID 7 (I): N 121.794 121.794 124.949 -3.155 RESID 7 (I): HA 5.333 5.333 4.971 0.362 RESID 7 (I): C 176.854 176.854 176.198 0.656 RESID 7 (I): CA 59.632 59.632 60.712 -1.080 RESID 7 (I): CB 38.215 38.215 39.009 -0.794 RESID 7 (I): H 8.368 8.368 8.306 0.062 RESID 8 (F): N 125.873 125.873 125.585 0.288 RESID 8 (F): HA 5.064 5.064 5.098 -0.034 RESID 8 (F): C 171.167 171.167 173.619 -2.452 RESID 8 (F): CA 55.550 55.550 55.304 0.246 RESID 8 (F): CB 41.333 41.333 41.821 -0.488 RESID 8 (F): H 9.498 9.498 9.142 0.356 RESID 9 (E): N 119.065 119.065 122.392 -3.327 RESID 9 (E): HA 5.215 5.215 4.843 0.372 RESID 9 (E): C 176.019 176.019 175.223 0.796 RESID 9 (E): CA 53.989 53.989 55.212 -1.223 RESID 9 (E): CB 33.411 33.411 31.446 1.965 RESID 9 (E): H 8.502 8.502 8.596 -0.094 RESID 10 (V): N 120.078 120.078 123.505 -3.427 RESID 10 (V): HA 4.135 4.135 4.334 -0.199 RESID 10 (V): C 173.177 173.177 174.500 -1.323 RESID 10 (V): CA 61.113 61.113 60.871 0.242 RESID 10 (V): CB 36.781 36.781 35.050 1.731 RESID 10 (V): H 8.581 8.581 8.770 -0.189 RESID 11 (E): N 126.482 126.482 126.833 -0.351 RESID 11 (E): HA 4.999 4.999 5.105 -0.106 RESID 11 (E): C 174.618 174.618 175.143 -0.525 RESID 11 (E): CA 54.814 54.814 55.028 -0.214 RESID 11 (E): CB 31.008 31.008 30.783 0.225 RESID 11 (E): H 7.810 7.810 8.557 -0.748 RESID 12 (L): N 126.093 126.093 126.945 -0.852 RESID 12 (L): HA 4.654 4.654 4.626 0.028 RESID 12 (L): C 174.013 174.013 174.683 -0.670 RESID 12 (L): CA 53.174 53.174 53.112 0.062 RESID 12 (L): CB 45.866 45.866 43.573 2.293 RESID 12 (L): H 8.888 8.888 8.402 0.486 RESID 13 (A): N 126.137 126.137 128.323 -2.186 RESID 13 (A): HA 5.101 5.101 4.971 0.130 RESID 13 (A): C 177.290 177.290 177.133 0.157 RESID 13 (A): CA 49.883 49.883 50.768 -0.885 RESID 13 (A): CB 19.409 19.409 21.120 -1.711 RESID 13 (A): H 8.494 8.494 8.479 0.015 RESID 14 (K): N 120.270 120.270 121.700 -1.430 RESID 14 (K): HA 3.798 3.798 4.595 -0.797 RESID 14 (K): C 176.313 176.313 176.676 -0.363 RESID 14 (K): CA 57.798 57.798 55.780 2.018 RESID 14 (K): CB 33.913 33.913 31.477 2.436 RESID 14 (K): H 8.486 8.486 8.348 0.138 RESID 15 (N): N 117.746 117.746 117.819 -0.073 RESID 15 (N): HA 4.824 4.824 4.566 0.258 RESID 15 (N): CA 52.779 52.779 55.276 -2.497 RESID 15 (N): CB 40.122 40.122 38.683 1.439 RESID 15 (N): H 8.139 8.139 8.053 0.086 RESID 16 (D): HA 4.301 4.301 4.448 -0.147 RESID 16 (D): C 175.367 175.367 175.999 -0.632 RESID 16 (D): CA 55.452 55.452 56.212 -0.760 RESID 16 (D): CB 39.456 39.456 41.413 -1.957 RESID 17 (N): N 111.793 111.793 114.084 -2.291 RESID 17 (N): HA 4.380 4.380 4.821 -0.441 RESID 17 (N): C 174.599 174.599 173.776 0.823 RESID 17 (N): CA 53.793 53.793 52.330 1.464 RESID 17 (N): CB 38.716 38.716 40.528 -1.812 RESID 17 (N): H 8.698 8.698 8.129 0.569 RESID 18 (S): N 112.321 112.321 116.301 -3.980 RESID 18 (S): HA 4.827 4.827 4.349 0.478 RESID 18 (S): CA 56.795 56.795 59.053 -2.258 RESID 18 (S): CB 64.855 64.855 64.164 0.691 RESID 18 (S): H 7.989 7.989 8.457 -0.468 RESID 19 (L): N 127.097 127.097 120.143 6.954 RESID 19 (L): HA 4.166 4.166 4.150 0.016 RESID 19 (L): C 177.329 177.329 177.897 -0.568 RESID 19 (L): CA 56.513 56.513 56.842 -0.329 RESID 19 (L): CB 43.319 43.319 41.476 1.843 RESID 19 (L): H 9.247 9.247 8.496 0.751 RESID 20 (G): N 104.340 104.340 105.117 -0.777 RESID 20 (G): C 175.984 175.984 173.697 2.287 RESID 20 (G): CA 46.799 46.799 45.606 1.192 RESID 20 (G): H 8.664 8.664 8.425 0.239 RESID 21 (I): N 115.279 115.279 118.031 -2.752 RESID 21 (I): HA 4.996 4.996 5.040 -0.044 RESID 21 (I): C 175.972 175.972 175.463 0.509 RESID 21 (I): CA 59.781 59.781 58.114 1.667 RESID 21 (I): CB 42.622 42.622 40.305 2.317 RESID 21 (I): H 7.614 7.614 7.769 -0.155 RESID 22 (C): N 122.210 122.210 121.092 1.118 RESID 22 (C): HA 5.271 5.271 5.006 0.265 RESID 22 (C): C 175.904 175.904 172.744 3.160 RESID 22 (C): CA 51.945 51.945 57.584 -5.639 RESID 22 (C): CB 35.192 35.192 30.695 4.497 RESID 22 (C): H 8.506 8.506 8.446 0.060 RESID 23 (V): N 117.739 117.739 117.559 0.180 RESID 23 (V): HA 5.467 5.467 5.382 0.085 RESID 23 (V): C 173.821 173.821 173.695 0.126 RESID 23 (V): CA 59.820 59.820 59.932 -0.112 RESID 23 (V): CB 35.755 35.755 35.656 0.099 RESID 23 (V): H 9.203 9.203 8.434 0.769 RESID 24 (T): N 114.753 114.753 114.148 0.605 RESID 24 (T): HA 4.649 4.649 4.680 -0.031 RESID 24 (T): C 171.786 171.786 173.098 -1.312 RESID 24 (T): CA 59.529 59.529 59.744 -0.215 RESID 24 (T): CB 70.563 70.563 70.539 0.024 RESID 24 (T): H 9.237 9.237 8.674 0.563 RESID 25 (G): N 111.927 111.927 110.254 1.673 RESID 25 (G): C 174.099 174.099 172.887 1.212 RESID 25 (G): CA 44.612 44.612 45.275 -0.663 RESID 25 (G): H 8.291 8.291 8.537 -0.246 RESID 26 (G): N 107.140 107.140 110.072 -2.932 RESID 26 (G): C 176.180 176.180 174.731 1.449 RESID 26 (G): CA 43.803 43.803 45.839 -2.036 RESID 26 (G): H 7.545 7.545 8.286 -0.741 RESID 27 (V): N 116.837 116.837 119.079 -2.242 RESID 27 (V): HA 4.126 4.126 3.915 0.211 RESID 27 (V): C 175.764 175.764 175.897 -0.133 RESID 27 (V): CA 63.795 63.795 62.834 0.961 RESID 27 (V): CB 31.983 31.983 30.326 1.657 RESID 27 (V): H 8.091 8.091 8.126 -0.035 RESID 28 (N): N 117.997 117.997 115.549 2.448 RESID 28 (N): HA 4.809 4.809 4.485 0.324 RESID 28 (N): C 174.860 174.860 174.487 0.373 RESID 28 (N): CA 53.455 53.455 54.007 -0.552 RESID 28 (N): CB 37.747 37.747 36.107 1.640 RESID 28 (N): H 8.795 8.795 8.357 0.438 RESID 29 (T): N 111.381 111.381 113.919 -2.538 RESID 29 (T): HA 4.689 4.689 4.441 0.248 RESID 29 (T): CA 61.526 61.526 60.583 0.943 RESID 29 (T): CB 70.889 70.889 70.225 0.664 RESID 29 (T): H 7.858 7.858 8.120 -0.262 RESID 30 (S): N 114.070 114.070 115.919 -1.849 RESID 30 (S): HA 4.535 4.535 4.296 0.239 RESID 30 (S): C 174.879 174.879 174.380 0.499 RESID 30 (S): CA 58.380 58.380 59.985 -1.605 RESID 30 (S): CB 63.532 63.532 63.319 0.213 RESID 30 (S): H 8.433 8.433 8.650 -0.217 RESID 31 (V): N 118.337 118.337 115.589 2.748 RESID 31 (V): HA 4.091 4.091 4.265 -0.174 RESID 31 (V): C 176.528 176.528 176.728 -0.200 RESID 31 (V): CA 62.145 62.145 61.045 1.100 RESID 31 (V): CB 32.500 32.500 32.996 -0.496 RESID 31 (V): H 7.588 7.588 7.405 0.183 RESID 32 (R): N 124.670 124.670 126.840 -2.170 RESID 32 (R): HA 4.011 4.011 4.082 -0.071 RESID 32 (R): CA 57.972 57.972 58.336 -0.364 RESID 32 (R): CB 29.575 29.575 30.285 -0.710 RESID 32 (R): H 8.511 8.511 8.743 -0.232 RESID 33 (H): HA 4.573 4.573 4.514 0.059 RESID 33 (H): C 175.064 175.064 175.664 -0.600 RESID 33 (H): CA 56.831 56.831 57.098 -0.267 RESID 33 (H): CB 29.118 29.118 29.663 -0.545 RESID 34 (G): N 109.531 109.531 107.370 2.161 RESID 34 (G): C 174.582 174.582 174.357 0.225 RESID 34 (G): CA 46.581 46.581 45.414 1.167 RESID 34 (G): H 8.471 8.471 7.719 0.752 RESID 35 (G): N 105.151 105.151 106.615 -1.464 RESID 35 (G): C 170.505 170.505 173.937 -3.432 RESID 35 (G): CA 44.577 44.577 44.036 0.541 RESID 35 (G): H 7.833 7.833 7.837 -0.004 RESID 36 (I): N 119.676 119.676 123.608 -3.932 RESID 36 (I): HA 4.712 4.712 4.715 -0.003 RESID 36 (I): C 174.641 174.641 175.147 -0.506 RESID 36 (I): CA 57.084 57.084 60.119 -3.035 RESID 36 (I): CB 35.732 35.732 36.327 -0.595 RESID 36 (I): H 8.350 8.350 7.869 0.481 RESID 37 (Y): N 123.307 123.307 127.662 -4.355 RESID 37 (Y): HA 5.307 5.307 4.879 0.428 RESID 37 (Y): C 176.165 176.165 176.141 0.024 RESID 37 (Y): CA 55.847 55.847 57.109 -1.262 RESID 37 (Y): CB 42.329 42.329 40.718 1.611 RESID 37 (Y): H 8.892 8.892 8.993 -0.101 RESID 38 (V): N 120.580 120.580 121.481 -0.901 RESID 38 (V): HA 3.736 3.736 4.030 -0.294 RESID 38 (V): C 175.983 175.983 176.166 -0.183 RESID 38 (V): CA 64.670 64.670 64.760 -0.090 RESID 38 (V): CB 31.528 31.528 31.549 -0.021 RESID 38 (V): H 9.365 9.365 9.118 0.247 RESID 39 (K): N 133.297 133.297 128.398 4.899 RESID 39 (K): HA 4.385 4.385 4.453 -0.068 RESID 39 (K): C 174.520 174.520 175.151 -0.631 RESID 39 (K): CA 56.509 56.509 56.529 -0.020 RESID 39 (K): CB 34.634 34.634 35.135 -0.501 RESID 39 (K): H 9.560 9.560 8.790 0.770 RESID 40 (A): N 118.155 118.155 119.730 -1.575 RESID 40 (A): HA 4.505 4.505 4.583 -0.078 RESID 40 (A): C 174.639 174.639 174.880 -0.241 RESID 40 (A): CA 51.795 51.795 51.349 0.446 RESID 40 (A): CB 22.480 22.480 21.523 0.957 RESID 40 (A): H 7.498 7.498 7.377 0.121 RESID 41 (V): N 121.634 121.634 120.923 0.711 RESID 41 (V): HA 4.409 4.409 4.705 -0.296 RESID 41 (V): C 175.829 175.829 175.463 0.366 RESID 41 (V): CA 61.304 61.304 60.130 1.174 RESID 41 (V): CB 32.195 32.195 35.017 -2.822 RESID 41 (V): H 8.634 8.634 8.326 0.308 RESID 42 (I): N 128.094 128.094 127.819 0.275 RESID 42 (I): HA 4.146 4.146 4.295 -0.149 RESID 42 (I): CA 58.646 58.646 58.265 0.381 RESID 42 (I): CB 38.005 38.005 37.867 0.138 RESID 42 (I): H 7.944 7.944 8.498 -0.554 RESID 43 (P): HA 4.451 4.451 4.610 -0.159 RESID 43 (P): C 177.234 177.234 176.628 0.606 RESID 43 (P): CA 64.197 64.197 63.255 0.942 RESID 43 (P): CB 31.845 31.845 31.252 0.593 RESID 44 (Q): N 116.825 116.825 115.909 0.916 RESID 44 (Q): HA 3.849 3.849 3.893 -0.044 RESID 44 (Q): C 175.752 175.752 175.279 0.473 RESID 44 (Q): CA 58.132 58.132 56.793 1.339 RESID 44 (Q): CB 26.474 26.474 26.177 0.297 RESID 44 (Q): H 9.345 9.345 9.457 -0.112 RESID 45 (G): N 106.186 106.186 104.743 1.443 RESID 45 (G): C 174.374 174.374 174.147 0.227 RESID 45 (G): CA 44.724 44.724 44.252 0.472 RESID 45 (G): H 7.887 7.887 7.917 -0.030 RESID 46 (A): N 120.843 120.843 122.717 -1.874 RESID 46 (A): HA 4.059 4.059 3.996 0.063 RESID 46 (A): C 180.628 180.628 179.171 1.457 RESID 46 (A): CA 55.035 55.035 55.048 -0.013 RESID 46 (A): CB 18.622 18.622 18.755 -0.133 RESID 46 (A): H 8.907 8.907 8.023 0.884 RESID 47 (A): N 118.721 118.721 120.761 -2.040 RESID 47 (A): HA 4.071 4.071 3.921 0.150 RESID 47 (A): C 180.589 180.589 179.246 1.343 RESID 47 (A): CA 54.846 54.846 55.384 -0.538 RESID 47 (A): CB 18.769 18.769 18.060 0.709 RESID 47 (A): H 7.856 7.856 7.854 0.002 RESID 48 (E): N 124.373 124.373 118.685 5.688 RESID 48 (E): HA 3.809 3.809 3.907 -0.098 RESID 48 (E): C 178.120 178.120 179.083 -0.963 RESID 48 (E): CA 59.857 59.857 59.003 0.854 RESID 48 (E): CB 29.619 29.619 29.475 0.144 RESID 48 (E): H 9.195 9.195 8.288 0.907 RESID 49 (S): N 113.220 113.220 115.005 -1.785 RESID 49 (S): HA 4.099 4.099 4.187 -0.088 RESID 49 (S): C 175.707 175.707 176.455 -0.748 RESID 49 (S): CA 61.168 61.168 60.776 0.392 RESID 49 (S): CB 62.775 62.775 63.362 -0.587 RESID 49 (S): H 8.020 8.020 7.719 0.301 RESID 50 (D): N 120.022 120.022 119.993 0.029 RESID 50 (D): HA 4.380 4.380 4.455 -0.075 RESID 50 (D): C 177.650 177.650 177.622 0.028 RESID 50 (D): CA 57.197 57.197 55.608 1.589 RESID 50 (D): CB 44.235 44.235 41.538 2.697 RESID 50 (D): H 7.579 7.579 8.039 -0.460 RESID 51 (G): N 102.979 102.979 106.711 -3.732 RESID 51 (G): C 175.026 175.026 175.246 -0.220 RESID 51 (G): CA 46.346 46.346 45.841 0.505 RESID 51 (G): H 7.364 7.364 8.440 -1.076 RESID 52 (R): N 117.501 117.501 118.975 -1.474 RESID 52 (R): HA 4.308 4.308 4.245 0.063 RESID 52 (R): C 175.898 175.898 175.890 0.008 RESID 52 (R): CA 57.904 57.904 58.000 -0.096 RESID 52 (R): CB 32.999 32.999 31.039 1.960 RESID 52 (R): H 7.958 7.958 7.781 0.177 RESID 53 (I): N 120.028 120.028 117.636 2.392 RESID 53 (I): HA 4.232 4.232 4.191 0.041 RESID 53 (I): C 173.773 173.773 174.698 -0.925 RESID 53 (I): CA 61.429 61.429 61.165 0.264 RESID 53 (I): CB 39.699 39.699 38.789 0.910 RESID 53 (I): H 8.223 8.223 7.577 0.646 RESID 54 (H): N 123.681 123.681 123.596 0.085 RESID 54 (H): HA 4.801 4.801 4.978 -0.177 RESID 54 (H): C 173.826 173.826 174.464 -0.638 RESID 54 (H): CA 54.885 54.885 54.721 0.164 RESID 54 (H): CB 33.499 33.499 34.515 -1.016 RESID 54 (H): H 9.073 9.073 9.459 -0.386 RESID 55 (K): N 120.814 120.814 121.698 -0.884 RESID 55 (K): HA 3.610 3.610 4.076 -0.466 RESID 55 (K): C 177.014 177.014 177.302 -0.288 RESID 55 (K): CA 58.433 58.433 57.284 1.149 RESID 55 (K): CB 32.360 32.360 31.717 0.643 RESID 55 (K): H 8.715 8.715 8.745 -0.030 RESID 56 (G): N 114.423 114.423 115.153 -0.730 RESID 56 (G): C 174.469 174.469 174.478 -0.009 RESID 56 (G): CA 44.838 44.838 44.869 -0.031 RESID 56 (G): H 9.128 9.128 8.630 0.498 RESID 57 (D): N 121.735 121.735 122.962 -1.227 RESID 57 (D): HA 4.883 4.883 4.692 0.191 RESID 57 (D): C 174.808 174.808 174.774 0.034 RESID 57 (D): CA 55.827 55.827 55.931 -0.104 RESID 57 (D): CB 41.055 41.055 41.673 -0.618 RESID 57 (D): H 8.033 8.033 7.776 0.257 RESID 58 (R): N 123.530 123.530 121.761 1.769 RESID 58 (R): HA 4.638 4.638 4.601 0.037 RESID 58 (R): C 175.641 175.641 174.634 1.007 RESID 58 (R): CA 54.700 54.700 54.138 0.562 RESID 58 (R): CB 33.631 33.631 31.960 1.671 RESID 58 (R): H 9.097 9.097 8.017 1.080 RESID 59 (V): N 126.202 126.202 125.481 0.721 RESID 59 (V): HA 3.905 3.905 4.293 -0.388 RESID 59 (V): C 174.515 174.515 175.358 -0.843 RESID 59 (V): CA 62.152 62.152 62.276 -0.124 RESID 59 (V): CB 31.074 31.074 32.161 -1.087 RESID 59 (V): H 8.898 8.898 8.836 0.062 RESID 60 (L): N 127.209 127.209 122.297 4.912 RESID 60 (L): HA 4.320 4.320 4.869 -0.549 RESID 60 (L): C 178.352 178.352 176.201 2.151 RESID 60 (L): CA 56.161 56.161 55.172 0.989 RESID 60 (L): CB 42.625 42.625 43.177 -0.552 RESID 60 (L): H 9.193 9.193 8.633 0.560 RESID 61 (A): N 118.965 118.965 119.630 -0.665 RESID 61 (A): HA 4.939 4.939 5.362 -0.423 RESID 61 (A): C 175.332 175.332 175.404 -0.072 RESID 61 (A): CA 52.292 52.292 50.277 2.015 RESID 61 (A): CB 22.086 22.086 22.764 -0.678 RESID 61 (A): H 7.759 7.759 7.415 0.344 RESID 62 (V): N 119.695 119.695 119.062 0.633 RESID 62 (V): HA 4.484 4.484 4.666 -0.182 RESID 62 (V): C 175.538 175.538 175.964 -0.426 RESID 62 (V): CA 60.537 60.537 61.428 -0.891 RESID 62 (V): CB 33.961 33.961 34.253 -0.292 RESID 62 (V): H 8.218 8.218 8.205 0.013 RESID 63 (N): N 128.940 128.940 128.082 0.858 RESID 63 (N): HA 4.571 4.571 4.423 0.148 RESID 63 (N): C 175.155 175.155 175.546 -0.391 RESID 63 (N): CA 54.459 54.459 54.205 0.254 RESID 63 (N): CB 36.919 36.919 38.114 -1.196 RESID 63 (N): H 10.387 10.387 9.533 0.854 RESID 64 (G): N 103.432 103.432 102.437 0.995 RESID 64 (G): C 173.902 173.902 173.903 -0.001 RESID 64 (G): CA 45.197 45.197 45.243 -0.046 RESID 64 (G): H 9.094 9.094 8.690 0.404 RESID 65 (V): N 123.418 123.418 121.504 1.914 RESID 65 (V): HA 3.976 3.976 4.214 -0.238 RESID 65 (V): C 175.675 175.675 175.357 0.318 RESID 65 (V): CA 62.062 62.062 60.901 1.161 RESID 65 (V): CB 31.829 31.829 33.298 -1.469 RESID 65 (V): H 7.948 7.948 7.600 0.348 RESID 66 (S): N 121.122 121.122 123.979 -2.857 RESID 66 (S): HA 4.365 4.365 4.488 -0.123 RESID 66 (S): C 176.402 176.402 174.809 1.593 RESID 66 (S): CA 58.310 58.310 58.956 -0.645 RESID 66 (S): CB 63.651 63.651 63.162 0.489 RESID 66 (S): H 8.671 8.671 8.783 -0.112 RESID 67 (L): N 125.351 125.351 126.187 -0.836 RESID 67 (L): HA 4.440 4.440 4.312 0.128 RESID 67 (L): C 176.359 176.359 177.539 -1.180 RESID 67 (L): CA 53.867 53.867 56.416 -2.549 RESID 67 (L): CB 40.981 40.981 42.418 -1.437 RESID 67 (L): H 8.205 8.205 8.218 -0.013 RESID 68 (E): N 123.211 123.211 118.530 4.681 RESID 68 (E): HA 4.046 4.046 3.951 0.095 RESID 68 (E): C 177.820 177.820 177.870 -0.050 RESID 68 (E): CA 58.535 58.535 57.961 0.575 RESID 68 (E): CB 29.080 29.080 29.545 -0.465 RESID 68 (E): H 8.300 8.300 7.429 0.871 RESID 69 (G): N 115.507 115.507 111.842 3.665 RESID 69 (G): C 173.652 173.652 174.398 -0.746 RESID 69 (G): CA 45.347 45.347 45.111 0.236 RESID 69 (G): H 8.945 8.945 9.041 -0.096 RESID 70 (A): N 122.308 122.308 124.512 -2.204 RESID 70 (A): HA 4.490 4.490 4.458 0.032 RESID 70 (A): C 179.583 179.583 176.372 3.211 RESID 70 (A): CA 52.484 52.484 51.912 0.572 RESID 70 (A): CB 19.588 19.588 19.565 0.023 RESID 70 (A): H 7.882 7.882 7.677 0.205 RESID 71 (T): N 111.173 111.173 109.071 2.102 RESID 71 (T): HA 4.526 4.526 4.333 0.193 RESID 71 (T): C 174.660 174.660 175.686 -1.026 RESID 71 (T): CA 60.732 60.732 60.807 -0.075 RESID 71 (T): CB 71.196 71.196 70.549 0.647 RESID 71 (T): H 8.185 8.185 8.126 0.059 RESID 72 (H): N 121.107 121.107 120.844 0.263 RESID 72 (H): HA 4.001 4.001 4.436 -0.435 RESID 72 (H): C 176.702 176.702 177.059 -0.357 RESID 72 (H): CA 61.452 61.452 59.054 2.398 RESID 72 (H): CB 30.309 30.309 29.159 1.150 RESID 72 (H): H 9.077 9.077 8.538 0.539 RESID 73 (K): N 116.672 116.672 118.189 -1.517 RESID 73 (K): HA 3.756 3.756 3.959 -0.203 RESID 73 (K): C 178.603 178.603 178.558 0.045 RESID 73 (K): CA 60.022 60.022 59.401 0.621 RESID 73 (K): CB 32.460 32.460 31.507 0.953 RESID 73 (K): H 8.473 8.473 7.839 0.634 RESID 74 (Q): N 116.558 116.558 120.181 -3.623 RESID 74 (Q): HA 3.932 3.932 4.078 -0.146 RESID 74 (Q): C 179.891 179.891 178.286 1.605 RESID 74 (Q): CA 58.571 58.571 58.561 0.010 RESID 74 (Q): CB 28.325 28.325 28.378 -0.053 RESID 74 (Q): H 7.568 7.568 7.457 0.111 RESID 75 (A): N 123.337 123.337 121.282 2.055 RESID 75 (A): HA 3.794 3.794 4.047 -0.253 RESID 75 (A): C 178.309 178.309 179.384 -1.075 RESID 75 (A): CA 55.668 55.668 55.274 0.394 RESID 75 (A): CB 19.368 19.368 18.280 1.088 RESID 75 (A): H 8.320 8.320 7.940 0.380 RESID 76 (V): N 118.172 118.172 118.739 -0.567 RESID 76 (V): HA 3.187 3.187 3.727 -0.540 RESID 76 (V): C 179.705 179.705 177.471 2.234 RESID 76 (V): CA 67.152 67.152 66.231 0.921 RESID 76 (V): CB 31.175 31.175 31.704 -0.529 RESID 76 (V): H 8.122 8.122 7.488 0.634 RESID 77 (C): N 116.979 116.979 117.478 -0.499 RESID 77 (C): HA 4.201 4.201 4.090 0.111 RESID 77 (C): C 177.004 177.004 177.123 -0.119 RESID 77 (C): CA 61.892 61.892 62.434 -0.542 RESID 77 (C): CB 36.543 36.543 25.454 11.089 RESID 77 (C): H 8.327 8.327 8.391 -0.064 RESID 78 (T): N 117.521 117.521 116.300 1.221 RESID 78 (T): HA 3.867 3.867 4.045 -0.178 RESID 78 (T): C 176.306 176.306 176.860 -0.554 RESID 78 (T): CA 67.197 67.197 65.928 1.269 RESID 78 (T): CB 68.145 68.145 68.686 -0.541 RESID 78 (T): H 8.259 8.259 7.733 0.526 RESID 79 (L): N 119.714 119.714 122.793 -3.079 RESID 79 (L): HA 3.836 3.836 3.940 -0.104 RESID 79 (L): CA 57.950 57.950 58.310 -0.360 RESID 79 (L): CB 41.628 41.628 41.248 0.380 RESID 79 (L): H 7.748 7.748 7.495 0.253 RESID 80 (R): N 119.613 119.613 114.764 4.849 RESID 80 (R): HA 4.115 4.115 4.044 0.071 RESID 80 (R): C 177.905 177.905 177.339 0.566 RESID 80 (R): CA 58.462 58.462 58.479 -0.017 RESID 80 (R): CB 30.770 30.770 29.864 0.906 RESID 80 (R): H 7.944 7.944 7.779 0.165 RESID 81 (N): N 119.257 119.257 115.697 3.560 RESID 81 (N): HA 4.961 4.961 4.846 0.115 RESID 81 (N): C 175.030 175.030 175.243 -0.213 RESID 81 (N): CA 52.806 52.806 53.169 -0.363 RESID 81 (N): CB 37.454 37.454 39.669 -2.215 RESID 81 (N): H 7.843 7.843 7.902 -0.059 RESID 82 (T): N 109.817 109.817 113.793 -3.976 RESID 82 (T): HA 4.391 4.391 4.472 -0.081 RESID 82 (T): C 175.114 175.114 175.212 -0.098 RESID 82 (T): CA 60.155 60.155 61.691 -1.536 RESID 82 (T): CB 72.327 72.327 70.195 2.132 RESID 82 (T): H 7.514 7.514 7.639 -0.125 RESID 83 (G): N 109.536 109.536 107.507 2.029 RESID 83 (G): C 173.492 173.492 174.934 -1.442 RESID 83 (G): CA 44.126 44.126 45.107 -0.981 RESID 83 (G): H 8.406 8.406 8.270 0.136 RESID 84 (Q): N 117.293 117.293 119.052 -1.759 RESID 84 (Q): HA 3.968 3.968 4.266 -0.298 RESID 84 (Q): C 175.351 175.351 175.388 -0.037 RESID 84 (Q): CA 58.512 58.512 58.112 0.400 RESID 84 (Q): CB 29.023 29.023 29.026 -0.003 RESID 84 (Q): H 8.218 8.218 8.541 -0.323 RESID 85 (V): N 116.238 116.238 117.412 -1.174 RESID 85 (V): HA 4.692 4.692 4.588 0.104 RESID 85 (V): C 175.864 175.864 175.726 0.138 RESID 85 (V): CA 61.342 61.342 60.872 0.470 RESID 85 (V): CB 33.374 33.374 33.906 -0.532 RESID 85 (V): H 7.715 7.715 7.637 0.078 RESID 86 (V): N 128.273 128.273 125.599 2.674 RESID 86 (V): HA 4.524 4.524 4.408 0.116 RESID 86 (V): C 173.320 173.320 174.492 -1.172 RESID 86 (V): CA 60.786 60.786 60.760 0.026 RESID 86 (V): CB 35.105 35.105 35.536 -0.431 RESID 86 (V): H 9.034 9.034 8.674 0.360 RESID 87 (H): N 126.224 126.224 125.829 0.395 RESID 87 (H): HA 5.037 5.037 4.682 0.355 RESID 87 (H): C 174.442 174.442 174.172 0.270 RESID 87 (H): CA 55.758 55.758 55.499 0.259 RESID 87 (H): CB 31.501 31.501 29.847 1.654 RESID 87 (H): H 8.761 8.761 8.767 -0.006 RESID 88 (L): N 126.604 126.604 127.533 -0.929 RESID 88 (L): HA 4.969 4.969 4.802 0.167 RESID 88 (L): C 173.306 173.306 174.606 -1.300 RESID 88 (L): CA 53.649 53.649 53.514 0.135 RESID 88 (L): CB 45.288 45.288 45.269 0.019 RESID 88 (L): H 9.045 9.045 8.957 0.088 RESID 89 (L): N 124.501 124.501 122.709 1.792 RESID 89 (L): HA 4.721 4.721 5.010 -0.289 RESID 89 (L): C 175.180 175.180 175.158 0.022 RESID 89 (L): CA 53.738 53.738 53.633 0.105 RESID 89 (L): CB 45.366 45.366 44.328 1.038 RESID 89 (L): H 7.977 7.977 8.345 -0.368 RESID 90 (L): N 127.520 127.520 123.296 4.224 RESID 90 (L): HA 5.289 5.289 4.929 0.360 RESID 90 (L): C 173.616 173.616 174.599 -0.983 RESID 90 (L): CA 54.155 54.155 53.615 0.540 RESID 90 (L): CB 46.020 46.020 46.278 -0.258 RESID 90 (L): H 8.896 8.896 8.877 0.019 RESID 91 (E): N 118.964 118.964 120.752 -1.788 RESID 91 (E): HA 5.086 5.086 5.107 -0.021 RESID 91 (E): C 176.652 176.652 175.808 0.844 RESID 91 (E): CA 53.818 53.818 54.328 -0.510 RESID 91 (E): CB 33.906 33.906 33.410 0.496 RESID 91 (E): H 8.825 8.825 9.121 -0.296 RESID 92 (K): N 128.805 128.805 125.565 3.240 RESID 92 (K): HA 4.369 4.369 4.438 -0.069 RESID 92 (K): C 178.011 178.011 176.517 1.494 RESID 92 (K): CA 56.340 56.340 56.086 0.254 RESID 92 (K): CB 32.069 32.069 33.221 -1.152 RESID 92 (K): H 9.333 9.333 9.010 0.323 RESID 93 (G): N 117.774 117.774 109.173 8.601 RESID 93 (G): C 173.157 173.157 172.904 0.253 RESID 93 (G): CA 45.175 45.175 44.802 0.373 RESID 93 (G): H 9.735 9.735 8.666 1.069 RESID 94 (Q): N 116.912 116.912 118.376 -1.464 RESID 94 (Q): HA 4.264 4.264 4.667 -0.403 RESID 94 (Q): C 175.955 175.955 175.845 0.110 RESID 94 (Q): CA 55.501 55.501 54.800 0.701 RESID 94 (Q): CB 29.718 29.718 29.664 0.054 RESID 94 (Q): H 8.243 8.243 7.882 0.361 RESID 95 (S): N 118.157 118.157 119.300 -1.143 RESID 95 (S): HA 4.662 4.662 4.502 0.160 RESID 95 (S): CA 56.615 56.615 57.485 -0.870 RESID 95 (S): CB 63.203 63.203 62.572 0.631 RESID 95 (S): H 8.396 8.396 8.554 -0.158 RESID 96 (P): HA 4.477 4.477 4.430 0.047 RESID 96 (P): C 176.303 176.303 176.197 0.106 RESID 96 (P): CA 63.514 63.514 63.159 0.355 RESID 96 (P): CB 31.929 31.929 32.151 -0.222 N HA C CA CB H RESID 3 (K): 3.795 0.118 ----- -0.773 -0.717 0.592 RESID 4 (P): ----- -0.321 0.011 0.327 0.134 ----- RESID 5 (G): 0.465 ----- -0.342 0.247 ----- 1.265 RESID 6 (D): -0.834 0.011 -0.039 0.213 -0.954 0.546 RESID 7 (I): -3.155 0.362 0.656 -1.080 -0.794 0.062 RESID 8 (F): 0.288 -0.034 -2.452 0.246 -0.488 0.356 RESID 9 (E): -3.327 0.372 0.796 -1.223 1.965 -0.094 RESID 10 (V): -3.427 -0.199 -1.323 0.242 1.731 -0.189 RESID 11 (E): -0.351 -0.106 -0.525 -0.214 0.225 -0.748 RESID 12 (L): -0.852 0.028 -0.670 0.062 2.293 0.486 RESID 13 (A): -2.186 0.130 0.157 -0.885 -1.711 0.015 RESID 14 (K): -1.430 -0.797 -0.363 2.018 2.436 0.138 RESID 15 (N): -0.073 0.258 ----- -2.497 1.439 0.086 RESID 16 (D): ----- -0.147 -0.632 -0.760 -1.957 ----- RESID 17 (N): -2.291 -0.441 0.823 1.464 -1.812 0.569 RESID 18 (S): -3.980 0.478 ----- -2.258 0.691 -0.468 RESID 19 (L): 6.954 0.016 -0.568 -0.329 1.843 0.751 RESID 20 (G): -0.777 ----- 2.287 1.192 ----- 0.239 RESID 21 (I): -2.752 -0.044 0.509 1.667 2.317 -0.155 RESID 22 (C): 1.118 0.265 3.160 -5.639 4.497 0.060 RESID 23 (V): 0.180 0.085 0.126 -0.112 0.099 0.769 RESID 24 (T): 0.605 -0.031 -1.312 -0.215 0.024 0.563 RESID 25 (G): 1.673 ----- 1.212 -0.663 ----- -0.246 RESID 26 (G): -2.932 ----- 1.449 -2.036 ----- -0.741 RESID 27 (V): -2.242 0.211 -0.133 0.961 1.657 -0.035 RESID 28 (N): 2.448 0.324 0.373 -0.552 1.640 0.438 RESID 29 (T): -2.538 0.248 ----- 0.943 0.664 -0.262 RESID 30 (S): -1.849 0.239 0.499 -1.605 0.213 -0.217 RESID 31 (V): 2.748 -0.174 -0.200 1.100 -0.496 0.183 RESID 32 (R): -2.170 -0.071 ----- -0.364 -0.710 -0.232 RESID 33 (H): ----- 0.059 -0.600 -0.267 -0.545 ----- RESID 34 (G): 2.161 ----- 0.225 1.167 ----- 0.752 RESID 35 (G): -1.464 ----- -3.432 0.541 ----- -0.004 RESID 36 (I): -3.932 -0.003 -0.506 -3.035 -0.595 0.481 RESID 37 (Y): -4.355 0.428 0.024 -1.262 1.611 -0.101 RESID 38 (V): -0.901 -0.294 -0.183 -0.090 -0.021 0.247 RESID 39 (K): 4.899 -0.068 -0.631 -0.020 -0.501 0.770 RESID 40 (A): -1.575 -0.078 -0.241 0.446 0.957 0.121 RESID 41 (V): 0.711 -0.296 0.366 1.174 -2.822 0.308 RESID 42 (I): 0.275 -0.149 ----- 0.381 0.138 -0.554 RESID 43 (P): ----- -0.159 0.606 0.942 0.593 ----- RESID 44 (Q): 0.916 -0.044 0.473 1.339 0.297 -0.112 RESID 45 (G): 1.443 ----- 0.227 0.472 ----- -0.030 RESID 46 (A): -1.874 0.063 1.457 -0.013 -0.133 0.884 RESID 47 (A): -2.040 0.150 1.343 -0.538 0.709 0.002 RESID 48 (E): 5.688 -0.098 -0.963 0.854 0.144 0.907 RESID 49 (S): -1.785 -0.088 -0.748 0.392 -0.587 0.301 RESID 50 (D): 0.029 -0.075 0.028 1.589 2.697 -0.460 RESID 51 (G): -3.732 ----- -0.220 0.505 ----- -1.076 RESID 52 (R): -1.474 0.063 0.008 -0.096 1.960 0.177 RESID 53 (I): 2.392 0.041 -0.925 0.264 0.910 0.646 RESID 54 (H): 0.085 -0.177 -0.638 0.164 -1.016 -0.386 RESID 55 (K): -0.884 -0.466 -0.288 1.149 0.643 -0.030 RESID 56 (G): -0.730 ----- -0.009 -0.031 ----- 0.498 RESID 57 (D): -1.227 0.191 0.034 -0.104 -0.618 0.257 RESID 58 (R): 1.769 0.037 1.007 0.562 1.671 1.080 RESID 59 (V): 0.721 -0.388 -0.843 -0.124 -1.087 0.062 RESID 60 (L): 4.912 -0.549 2.151 0.989 -0.552 0.560 RESID 61 (A): -0.665 -0.423 -0.072 2.015 -0.678 0.344 RESID 62 (V): 0.633 -0.182 -0.426 -0.891 -0.292 0.013 RESID 63 (N): 0.858 0.148 -0.391 0.254 -1.196 0.854 RESID 64 (G): 0.995 ----- -0.001 -0.046 ----- 0.404 RESID 65 (V): 1.914 -0.238 0.318 1.161 -1.469 0.348 RESID 66 (S): -2.857 -0.123 1.593 -0.645 0.489 -0.112 RESID 67 (L): -0.836 0.128 -1.180 -2.549 -1.437 -0.013 RESID 68 (E): 4.681 0.095 -0.050 0.575 -0.465 0.871 RESID 69 (G): 3.665 ----- -0.746 0.236 ----- -0.096 RESID 70 (A): -2.204 0.032 3.211 0.572 0.023 0.205 RESID 71 (T): 2.102 0.193 -1.026 -0.075 0.647 0.059 RESID 72 (H): 0.263 -0.435 -0.357 2.398 1.150 0.539 RESID 73 (K): -1.517 -0.203 0.045 0.621 0.953 0.634 RESID 74 (Q): -3.623 -0.146 1.605 0.010 -0.053 0.111 RESID 75 (A): 2.055 -0.253 -1.075 0.394 1.088 0.380 RESID 76 (V): -0.567 -0.540 2.234 0.921 -0.529 0.634 RESID 77 (C): -0.499 0.111 -0.119 -0.542 11.089 -0.064 RESID 78 (T): 1.221 -0.178 -0.554 1.269 -0.541 0.526 RESID 79 (L): -3.079 -0.104 ----- -0.360 0.380 0.253 RESID 80 (R): 4.849 0.071 0.566 -0.017 0.906 0.165 RESID 81 (N): 3.560 0.115 -0.213 -0.363 -2.215 -0.059 RESID 82 (T): -3.976 -0.081 -0.098 -1.536 2.132 -0.125 RESID 83 (G): 2.029 ----- -1.442 -0.981 ----- 0.136 RESID 84 (Q): -1.759 -0.298 -0.037 0.400 -0.003 -0.323 RESID 85 (V): -1.174 0.104 0.138 0.470 -0.532 0.078 RESID 86 (V): 2.674 0.116 -1.172 0.026 -0.431 0.360 RESID 87 (H): 0.395 0.355 0.270 0.259 1.654 -0.006 RESID 88 (L): -0.929 0.167 -1.300 0.135 0.019 0.088 RESID 89 (L): 1.792 -0.289 0.022 0.105 1.038 -0.368 RESID 90 (L): 4.224 0.360 -0.983 0.540 -0.258 0.019 RESID 91 (E): -1.788 -0.021 0.844 -0.510 0.496 -0.296 RESID 92 (K): 3.240 -0.069 1.494 0.254 -1.152 0.323 RESID 93 (G): 8.601 ----- 0.253 0.373 ----- 1.069 RESID 94 (Q): -1.464 -0.403 0.110 0.701 0.054 0.361 RESID 95 (S): -1.143 0.160 ----- -0.870 0.631 -0.158 RESID 96 (P): ----- 0.047 0.106 0.355 -0.222 ----- DATA CS_STAT_INFO N RMS: 2.638 ppm Count: 89 Average Difference: -0.054 +/- 2.652 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 108 Average Difference: -0.041 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 87 Average Difference: -0.029 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 95 Average Difference: -0.018 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.751 ppm Count: 82 Average Difference: -0.355 +/- 1.725 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 89 Average Difference: -0.182 +/- 0.430 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.461 0.011 RESID 2 (P): C 175.867 175.867 176.076 -0.209 RESID 2 (P): CA 62.840 62.840 62.557 0.283 RESID 2 (P): CB 32.313 32.313 32.562 -0.249 RESID 3 (K): N 124.698 124.698 123.099 1.599 RESID 3 (K): HA 4.607 4.607 4.515 0.092 RESID 3 (K): CA 53.607 53.607 54.161 -0.554 RESID 3 (K): CB 31.587 31.587 32.639 -1.052 RESID 3 (K): H 8.933 8.933 8.357 0.576 RESID 4 (P): HA 3.941 3.941 4.209 -0.268 RESID 4 (P): C 177.504 177.504 177.517 -0.013 RESID 4 (P): CA 64.512 64.512 63.741 0.771 RESID 4 (P): CB 31.670 31.670 31.609 0.061 RESID 5 (G): N 113.652 113.652 111.530 2.122 RESID 5 (G): C 174.146 174.146 173.717 0.429 RESID 5 (G): CA 45.072 45.072 44.992 0.080 RESID 5 (G): H 9.014 9.014 8.242 0.772 RESID 6 (D): N 121.766 121.766 120.399 1.367 RESID 6 (D): HA 4.671 4.671 4.824 -0.153 RESID 6 (D): C 175.762 175.762 175.152 0.610 RESID 6 (D): CA 54.899 54.899 52.577 2.322 RESID 6 (D): CB 41.406 41.406 43.085 -1.679 RESID 6 (D): H 8.489 8.489 7.699 0.790 RESID 7 (I): N 121.794 121.794 123.988 -2.194 RESID 7 (I): HA 5.333 5.333 4.579 0.754 RESID 7 (I): C 176.854 176.854 175.996 0.858 RESID 7 (I): CA 59.632 59.632 60.769 -1.137 RESID 7 (I): CB 38.215 38.215 38.679 -0.464 RESID 7 (I): H 8.368 8.368 8.526 -0.158 RESID 8 (F): N 125.873 125.873 125.986 -0.113 RESID 8 (F): HA 5.064 5.064 5.108 -0.044 RESID 8 (F): C 171.167 171.167 173.515 -2.348 RESID 8 (F): CA 55.550 55.550 55.168 0.382 RESID 8 (F): CB 41.333 41.333 41.842 -0.509 RESID 8 (F): H 9.498 9.498 9.072 0.426 RESID 9 (E): N 119.065 119.065 122.692 -3.627 RESID 9 (E): HA 5.215 5.215 4.494 0.721 RESID 9 (E): C 176.019 176.019 175.826 0.193 RESID 9 (E): CA 53.989 53.989 55.274 -1.285 RESID 9 (E): CB 33.411 33.411 31.621 1.790 RESID 9 (E): H 8.502 8.502 8.472 0.030 RESID 10 (V): N 120.078 120.078 124.554 -4.476 RESID 10 (V): HA 4.135 4.135 4.389 -0.254 RESID 10 (V): C 173.177 173.177 174.441 -1.264 RESID 10 (V): CA 61.113 61.113 61.111 0.002 RESID 10 (V): CB 36.781 36.781 35.332 1.449 RESID 10 (V): H 8.581 8.581 8.767 -0.186 RESID 11 (E): N 126.482 126.482 126.378 0.104 RESID 11 (E): HA 4.999 4.999 5.106 -0.107 RESID 11 (E): C 174.618 174.618 174.981 -0.363 RESID 11 (E): CA 54.814 54.814 54.394 0.420 RESID 11 (E): CB 31.008 31.008 31.224 -0.216 RESID 11 (E): H 7.810 7.810 8.554 -0.744 RESID 12 (L): N 126.093 126.093 125.487 0.606 RESID 12 (L): HA 4.654 4.654 4.663 -0.009 RESID 12 (L): C 174.013 174.013 174.829 -0.816 RESID 12 (L): CA 53.174 53.174 53.304 -0.130 RESID 12 (L): CB 45.866 45.866 44.025 1.841 RESID 12 (L): H 8.888 8.888 8.725 0.163 RESID 13 (A): N 126.137 126.137 128.438 -2.301 RESID 13 (A): HA 5.101 5.101 4.758 0.343 RESID 13 (A): C 177.290 177.290 177.151 0.139 RESID 13 (A): CA 49.883 49.883 50.951 -1.068 RESID 13 (A): CB 19.409 19.409 20.606 -1.197 RESID 13 (A): H 8.494 8.494 8.538 -0.044 RESID 14 (K): N 120.270 120.270 123.415 -3.145 RESID 14 (K): HA 3.798 3.798 4.451 -0.653 RESID 14 (K): C 176.313 176.313 177.030 -0.717 RESID 14 (K): CA 57.798 57.798 55.432 2.366 RESID 14 (K): CB 33.913 33.913 31.301 2.612 RESID 14 (K): H 8.486 8.486 8.554 -0.068 RESID 15 (N): N 117.746 117.746 117.612 0.134 RESID 15 (N): HA 4.824 4.824 4.446 0.378 RESID 15 (N): CA 52.779 52.779 54.846 -2.067 RESID 15 (N): CB 40.122 40.122 38.677 1.445 RESID 15 (N): H 8.139 8.139 8.141 -0.002 RESID 16 (D): HA 4.301 4.301 4.622 -0.321 RESID 16 (D): C 175.367 175.367 175.499 -0.132 RESID 16 (D): CA 55.452 55.452 53.649 1.803 RESID 16 (D): CB 39.456 39.456 42.759 -3.303 RESID 17 (N): N 111.793 111.793 121.018 -9.225 RESID 17 (N): HA 4.380 4.380 4.524 -0.144 RESID 17 (N): C 174.599 174.599 175.873 -1.274 RESID 17 (N): CA 53.793 53.793 54.533 -0.740 RESID 17 (N): CB 38.716 38.716 39.409 -0.693 RESID 17 (N): H 8.698 8.698 8.565 0.133 RESID 18 (S): N 112.321 112.321 117.342 -5.021 RESID 18 (S): HA 4.827 4.827 4.429 0.398 RESID 18 (S): CA 56.795 56.795 58.646 -1.851 RESID 18 (S): CB 64.855 64.855 63.449 1.406 RESID 18 (S): H 7.989 7.989 7.965 0.024 RESID 19 (L): N 127.097 127.097 126.193 0.904 RESID 19 (L): HA 4.166 4.166 4.209 -0.043 RESID 19 (L): C 177.329 177.329 178.489 -1.160 RESID 19 (L): CA 56.513 56.513 56.416 0.097 RESID 19 (L): CB 43.319 43.319 42.080 1.239 RESID 19 (L): H 9.247 9.247 8.581 0.666 RESID 20 (G): N 104.340 104.340 106.441 -2.101 RESID 20 (G): C 175.984 175.984 173.875 2.109 RESID 20 (G): CA 46.799 46.799 45.699 1.100 RESID 20 (G): H 8.664 8.664 8.496 0.168 RESID 21 (I): N 115.279 115.279 117.572 -2.293 RESID 21 (I): HA 4.996 4.996 5.121 -0.125 RESID 21 (I): C 175.972 175.972 175.463 0.509 RESID 21 (I): CA 59.781 59.781 59.733 0.048 RESID 21 (I): CB 42.622 42.622 41.441 1.181 RESID 21 (I): H 7.614 7.614 7.731 -0.117 RESID 22 (C): N 122.210 122.210 120.241 1.969 RESID 22 (C): HA 5.271 5.271 4.898 0.373 RESID 22 (C): C 175.904 175.904 172.872 3.032 RESID 22 (C): CA 51.945 51.945 57.387 -5.442 RESID 22 (C): CB 35.192 35.192 30.913 4.279 RESID 22 (C): H 8.506 8.506 8.515 -0.009 RESID 23 (V): N 117.739 117.739 115.549 2.190 RESID 23 (V): HA 5.467 5.467 5.355 0.112 RESID 23 (V): C 173.821 173.821 174.091 -0.270 RESID 23 (V): CA 59.820 59.820 60.196 -0.376 RESID 23 (V): CB 35.755 35.755 35.612 0.143 RESID 23 (V): H 9.203 9.203 8.425 0.778 RESID 24 (T): N 114.753 114.753 114.340 0.413 RESID 24 (T): HA 4.649 4.649 4.737 -0.088 RESID 24 (T): C 171.786 171.786 173.026 -1.240 RESID 24 (T): CA 59.529 59.529 59.321 0.208 RESID 24 (T): CB 70.563 70.563 70.241 0.322 RESID 24 (T): H 9.237 9.237 8.562 0.675 RESID 25 (G): N 111.927 111.927 109.286 2.641 RESID 25 (G): C 174.099 174.099 172.411 1.688 RESID 25 (G): CA 44.612 44.612 44.930 -0.318 RESID 25 (G): H 8.291 8.291 8.560 -0.269 RESID 26 (G): N 107.140 107.140 106.824 0.316 RESID 26 (G): C 176.180 176.180 175.432 0.748 RESID 26 (G): CA 43.803 43.803 45.200 -1.397 RESID 26 (G): H 7.545 7.545 8.077 -0.532 RESID 27 (V): N 116.837 116.837 121.989 -5.152 RESID 27 (V): HA 4.126 4.126 3.966 0.160 RESID 27 (V): C 175.764 175.764 175.812 -0.048 RESID 27 (V): CA 63.795 63.795 62.270 1.526 RESID 27 (V): CB 31.983 31.983 31.038 0.945 RESID 27 (V): H 8.091 8.091 8.373 -0.282 RESID 28 (N): N 117.997 117.997 117.413 0.584 RESID 28 (N): HA 4.809 4.809 4.392 0.417 RESID 28 (N): C 174.860 174.860 174.174 0.686 RESID 28 (N): CA 53.455 53.455 53.468 -0.013 RESID 28 (N): CB 37.747 37.747 37.073 0.674 RESID 28 (N): H 8.795 8.795 8.128 0.667 RESID 29 (T): N 111.381 111.381 113.461 -2.080 RESID 29 (T): HA 4.689 4.689 4.550 0.139 RESID 29 (T): CA 61.526 61.526 60.258 1.268 RESID 29 (T): CB 70.889 70.889 70.046 0.843 RESID 29 (T): H 7.858 7.858 8.152 -0.294 RESID 30 (S): N 114.070 114.070 115.555 -1.485 RESID 30 (S): HA 4.535 4.535 4.189 0.346 RESID 30 (S): C 174.879 174.879 174.410 0.469 RESID 30 (S): CA 58.380 58.380 60.229 -1.849 RESID 30 (S): CB 63.532 63.532 63.202 0.330 RESID 30 (S): H 8.433 8.433 8.633 -0.200 RESID 31 (V): N 118.337 118.337 115.600 2.737 RESID 31 (V): HA 4.091 4.091 4.148 -0.057 RESID 31 (V): C 176.528 176.528 176.582 -0.054 RESID 31 (V): CA 62.145 62.145 61.347 0.798 RESID 31 (V): CB 32.500 32.500 32.602 -0.102 RESID 31 (V): H 7.588 7.588 7.468 0.120 RESID 32 (R): N 124.670 124.670 126.862 -2.192 RESID 32 (R): HA 4.011 4.011 4.047 -0.036 RESID 32 (R): CA 57.972 57.972 59.050 -1.078 RESID 32 (R): CB 29.575 29.575 30.037 -0.462 RESID 32 (R): H 8.511 8.511 8.642 -0.131 RESID 33 (H): HA 4.573 4.573 4.516 0.057 RESID 33 (H): C 175.064 175.064 175.881 -0.817 RESID 33 (H): CA 56.831 56.831 56.476 0.355 RESID 33 (H): CB 29.118 29.118 30.177 -1.059 RESID 34 (G): N 109.531 109.531 107.839 1.692 RESID 34 (G): C 174.582 174.582 174.819 -0.237 RESID 34 (G): CA 46.581 46.581 45.532 1.049 RESID 34 (G): H 8.471 8.471 7.589 0.882 RESID 35 (G): N 105.151 105.151 107.637 -2.486 RESID 35 (G): C 170.505 170.505 174.230 -3.725 RESID 35 (G): CA 44.577 44.577 43.935 0.642 RESID 35 (G): H 7.833 7.833 7.971 -0.138 RESID 36 (I): N 119.676 119.676 123.243 -3.567 RESID 36 (I): HA 4.712 4.712 4.532 0.180 RESID 36 (I): C 174.641 174.641 175.488 -0.847 RESID 36 (I): CA 57.084 57.084 58.705 -1.621 RESID 36 (I): CB 35.732 35.732 35.484 0.248 RESID 36 (I): H 8.350 8.350 7.703 0.647 RESID 37 (Y): N 123.307 123.307 126.810 -3.503 RESID 37 (Y): HA 5.307 5.307 4.679 0.628 RESID 37 (Y): C 176.165 176.165 176.223 -0.058 RESID 37 (Y): CA 55.847 55.847 57.868 -2.021 RESID 37 (Y): CB 42.329 42.329 39.338 2.991 RESID 37 (Y): H 8.892 8.892 8.166 0.726 RESID 38 (V): N 120.580 120.580 122.035 -1.455 RESID 38 (V): HA 3.736 3.736 3.898 -0.162 RESID 38 (V): C 175.983 175.983 176.115 -0.132 RESID 38 (V): CA 64.670 64.670 64.426 0.244 RESID 38 (V): CB 31.528 31.528 31.375 0.153 RESID 38 (V): H 9.365 9.365 8.975 0.390 RESID 39 (K): N 133.297 133.297 129.962 3.335 RESID 39 (K): HA 4.385 4.385 4.428 -0.043 RESID 39 (K): C 174.520 174.520 175.604 -1.084 RESID 39 (K): CA 56.509 56.509 56.264 0.245 RESID 39 (K): CB 34.634 34.634 34.676 -0.042 RESID 39 (K): H 9.560 9.560 8.945 0.615 RESID 40 (A): N 118.155 118.155 120.952 -2.797 RESID 40 (A): HA 4.505 4.505 4.702 -0.197 RESID 40 (A): C 174.639 174.639 174.996 -0.357 RESID 40 (A): CA 51.795 51.795 51.569 0.226 RESID 40 (A): CB 22.480 22.480 22.200 0.280 RESID 40 (A): H 7.498 7.498 7.562 -0.064 RESID 41 (V): N 121.634 121.634 120.823 0.811 RESID 41 (V): HA 4.409 4.409 4.966 -0.557 RESID 41 (V): C 175.829 175.829 175.216 0.613 RESID 41 (V): CA 61.304 61.304 60.095 1.209 RESID 41 (V): CB 32.195 32.195 35.562 -3.367 RESID 41 (V): H 8.634 8.634 8.365 0.269 RESID 42 (I): N 128.094 128.094 126.848 1.246 RESID 42 (I): HA 4.146 4.146 4.448 -0.302 RESID 42 (I): CA 58.646 58.646 57.836 0.810 RESID 42 (I): CB 38.005 38.005 37.806 0.199 RESID 42 (I): H 7.944 7.944 8.846 -0.902 RESID 43 (P): HA 4.451 4.451 4.357 0.094 RESID 43 (P): C 177.234 177.234 176.880 0.354 RESID 43 (P): CA 64.197 64.197 64.036 0.161 RESID 43 (P): CB 31.845 31.845 31.347 0.498 RESID 44 (Q): N 116.825 116.825 116.264 0.561 RESID 44 (Q): HA 3.849 3.849 3.931 -0.082 RESID 44 (Q): C 175.752 175.752 175.568 0.184 RESID 44 (Q): CA 58.132 58.132 56.497 1.635 RESID 44 (Q): CB 26.474 26.474 26.584 -0.109 RESID 44 (Q): H 9.345 9.345 8.459 0.886 RESID 45 (G): N 106.186 106.186 105.347 0.839 RESID 45 (G): C 174.374 174.374 174.072 0.302 RESID 45 (G): CA 44.724 44.724 44.461 0.264 RESID 45 (G): H 7.887 7.887 8.084 -0.197 RESID 46 (A): N 120.843 120.843 123.638 -2.795 RESID 46 (A): HA 4.059 4.059 3.984 0.075 RESID 46 (A): C 180.628 180.628 179.187 1.441 RESID 46 (A): CA 55.035 55.035 55.132 -0.097 RESID 46 (A): CB 18.622 18.622 18.762 -0.140 RESID 46 (A): H 8.907 8.907 8.155 0.752 RESID 47 (A): N 118.721 118.721 120.730 -2.009 RESID 47 (A): HA 4.071 4.071 3.923 0.148 RESID 47 (A): C 180.589 180.589 179.210 1.379 RESID 47 (A): CA 54.846 54.846 55.327 -0.481 RESID 47 (A): CB 18.769 18.769 18.077 0.692 RESID 47 (A): H 7.856 7.856 7.896 -0.040 RESID 48 (E): N 124.373 124.373 119.199 5.174 RESID 48 (E): HA 3.809 3.809 3.978 -0.169 RESID 48 (E): C 178.120 178.120 179.052 -0.932 RESID 48 (E): CA 59.857 59.857 58.500 1.357 RESID 48 (E): CB 29.619 29.619 29.287 0.332 RESID 48 (E): H 9.195 9.195 8.050 1.145 RESID 49 (S): N 113.220 113.220 114.716 -1.496 RESID 49 (S): HA 4.099 4.099 4.223 -0.124 RESID 49 (S): C 175.707 175.707 176.143 -0.436 RESID 49 (S): CA 61.168 61.168 60.696 0.472 RESID 49 (S): CB 62.775 62.775 63.360 -0.585 RESID 49 (S): H 8.020 8.020 8.129 -0.109 RESID 50 (D): N 120.022 120.022 120.011 0.011 RESID 50 (D): HA 4.380 4.380 4.503 -0.123 RESID 50 (D): C 177.650 177.650 177.369 0.281 RESID 50 (D): CA 57.197 57.197 55.726 1.471 RESID 50 (D): CB 44.235 44.235 41.521 2.714 RESID 50 (D): H 7.579 7.579 8.121 -0.542 RESID 51 (G): N 102.979 102.979 107.189 -4.210 RESID 51 (G): C 175.026 175.026 175.467 -0.441 RESID 51 (G): CA 46.346 46.346 45.531 0.815 RESID 51 (G): H 7.364 7.364 8.396 -1.032 RESID 52 (R): N 117.501 117.501 120.403 -2.902 RESID 52 (R): HA 4.308 4.308 4.222 0.086 RESID 52 (R): C 175.898 175.898 176.074 -0.176 RESID 52 (R): CA 57.904 57.904 57.819 0.085 RESID 52 (R): CB 32.999 32.999 30.864 2.135 RESID 52 (R): H 7.958 7.958 7.785 0.173 RESID 53 (I): N 120.028 120.028 117.494 2.534 RESID 53 (I): HA 4.232 4.232 4.172 0.060 RESID 53 (I): C 173.773 173.773 174.329 -0.556 RESID 53 (I): CA 61.429 61.429 60.930 0.499 RESID 53 (I): CB 39.699 39.699 38.698 1.001 RESID 53 (I): H 8.223 8.223 7.424 0.799 RESID 54 (H): N 123.681 123.681 123.043 0.638 RESID 54 (H): HA 4.801 4.801 4.976 -0.175 RESID 54 (H): C 173.826 173.826 174.231 -0.405 RESID 54 (H): CA 54.885 54.885 54.900 -0.015 RESID 54 (H): CB 33.499 33.499 33.986 -0.487 RESID 54 (H): H 9.073 9.073 9.246 -0.173 RESID 55 (K): N 120.814 120.814 121.689 -0.875 RESID 55 (K): HA 3.610 3.610 3.895 -0.285 RESID 55 (K): C 177.014 177.014 177.289 -0.275 RESID 55 (K): CA 58.433 58.433 58.171 0.262 RESID 55 (K): CB 32.360 32.360 32.645 -0.285 RESID 55 (K): H 8.715 8.715 8.878 -0.163 RESID 56 (G): N 114.423 114.423 114.469 -0.046 RESID 56 (G): C 174.469 174.469 173.887 0.582 RESID 56 (G): CA 44.838 44.838 44.958 -0.120 RESID 56 (G): H 9.128 9.128 8.740 0.388 RESID 57 (D): N 121.735 121.735 122.862 -1.127 RESID 57 (D): HA 4.883 4.883 5.120 -0.237 RESID 57 (D): C 174.808 174.808 174.957 -0.149 RESID 57 (D): CA 55.827 55.827 54.925 0.902 RESID 57 (D): CB 41.055 41.055 42.955 -1.900 RESID 57 (D): H 8.033 8.033 7.663 0.370 RESID 58 (R): N 123.530 123.530 116.926 6.604 RESID 58 (R): HA 4.638 4.638 5.031 -0.393 RESID 58 (R): C 175.641 175.641 174.787 0.854 RESID 58 (R): CA 54.700 54.700 54.373 0.327 RESID 58 (R): CB 33.631 33.631 33.372 0.259 RESID 58 (R): H 9.097 9.097 8.408 0.689 RESID 59 (V): N 126.202 126.202 120.330 5.872 RESID 59 (V): HA 3.905 3.905 4.476 -0.571 RESID 59 (V): C 174.515 174.515 175.458 -0.943 RESID 59 (V): CA 62.152 62.152 61.806 0.346 RESID 59 (V): CB 31.074 31.074 33.103 -2.029 RESID 59 (V): H 8.898 8.898 8.886 0.012 RESID 60 (L): N 127.209 127.209 121.280 5.929 RESID 60 (L): HA 4.320 4.320 4.927 -0.607 RESID 60 (L): C 178.352 178.352 176.170 2.182 RESID 60 (L): CA 56.161 56.161 54.991 1.170 RESID 60 (L): CB 42.625 42.625 43.438 -0.813 RESID 60 (L): H 9.193 9.193 8.916 0.277 RESID 61 (A): N 118.965 118.965 120.068 -1.103 RESID 61 (A): HA 4.939 4.939 5.384 -0.445 RESID 61 (A): C 175.332 175.332 175.307 0.025 RESID 61 (A): CA 52.292 52.292 50.208 2.084 RESID 61 (A): CB 22.086 22.086 22.837 -0.751 RESID 61 (A): H 7.759 7.759 7.536 0.223 RESID 62 (V): N 119.695 119.695 118.961 0.734 RESID 62 (V): HA 4.484 4.484 4.660 -0.176 RESID 62 (V): C 175.538 175.538 175.971 -0.433 RESID 62 (V): CA 60.537 60.537 61.266 -0.729 RESID 62 (V): CB 33.961 33.961 33.675 0.286 RESID 62 (V): H 8.218 8.218 8.282 -0.064 RESID 63 (N): N 128.940 128.940 127.853 1.087 RESID 63 (N): HA 4.571 4.571 4.421 0.150 RESID 63 (N): C 175.155 175.155 175.526 -0.371 RESID 63 (N): CA 54.459 54.459 54.262 0.197 RESID 63 (N): CB 36.919 36.919 38.190 -1.270 RESID 63 (N): H 10.387 10.387 9.285 1.102 RESID 64 (G): N 103.432 103.432 101.945 1.487 RESID 64 (G): C 173.902 173.902 174.150 -0.248 RESID 64 (G): CA 45.197 45.197 45.110 0.087 RESID 64 (G): H 9.094 9.094 8.501 0.593 RESID 65 (V): N 123.418 123.418 122.072 1.346 RESID 65 (V): HA 3.976 3.976 4.150 -0.174 RESID 65 (V): C 175.675 175.675 175.528 0.147 RESID 65 (V): CA 62.062 62.062 61.270 0.792 RESID 65 (V): CB 31.829 31.829 32.725 -0.896 RESID 65 (V): H 7.948 7.948 7.746 0.202 RESID 66 (S): N 121.122 121.122 124.090 -2.968 RESID 66 (S): HA 4.365 4.365 4.417 -0.052 RESID 66 (S): C 176.402 176.402 174.117 2.285 RESID 66 (S): CA 58.310 58.310 58.952 -0.642 RESID 66 (S): CB 63.651 63.651 63.004 0.647 RESID 66 (S): H 8.671 8.671 8.753 -0.082 RESID 67 (L): N 125.351 125.351 125.654 -0.303 RESID 67 (L): HA 4.440 4.440 4.412 0.028 RESID 67 (L): C 176.359 176.359 176.951 -0.592 RESID 67 (L): CA 53.867 53.867 54.730 -0.862 RESID 67 (L): CB 40.981 40.981 42.439 -1.458 RESID 67 (L): H 8.205 8.205 8.299 -0.094 RESID 68 (E): N 123.211 123.211 118.838 4.373 RESID 68 (E): HA 4.046 4.046 4.089 -0.043 RESID 68 (E): C 177.820 177.820 177.424 0.396 RESID 68 (E): CA 58.535 58.535 57.372 1.163 RESID 68 (E): CB 29.080 29.080 29.564 -0.484 RESID 68 (E): H 8.300 8.300 7.464 0.836 RESID 69 (G): N 115.507 115.507 111.724 3.783 RESID 69 (G): C 173.652 173.652 174.319 -0.667 RESID 69 (G): CA 45.347 45.347 44.894 0.453 RESID 69 (G): H 8.945 8.945 9.104 -0.159 RESID 70 (A): N 122.308 122.308 125.100 -2.792 RESID 70 (A): HA 4.490 4.490 4.471 0.019 RESID 70 (A): C 179.583 179.583 176.538 3.045 RESID 70 (A): CA 52.484 52.484 52.073 0.411 RESID 70 (A): CB 19.588 19.588 19.767 -0.179 RESID 70 (A): H 7.882 7.882 7.655 0.227 RESID 71 (T): N 111.173 111.173 112.193 -1.020 RESID 71 (T): HA 4.526 4.526 4.344 0.182 RESID 71 (T): C 174.660 174.660 176.134 -1.474 RESID 71 (T): CA 60.732 60.732 61.284 -0.552 RESID 71 (T): CB 71.196 71.196 70.246 0.950 RESID 71 (T): H 8.185 8.185 8.037 0.148 RESID 72 (H): N 121.107 121.107 119.343 1.764 RESID 72 (H): HA 4.001 4.001 4.240 -0.239 RESID 72 (H): C 176.702 176.702 177.467 -0.765 RESID 72 (H): CA 61.452 61.452 59.699 1.754 RESID 72 (H): CB 30.309 30.309 28.923 1.386 RESID 72 (H): H 9.077 9.077 8.919 0.158 RESID 73 (K): N 116.672 116.672 118.607 -1.935 RESID 73 (K): HA 3.756 3.756 3.818 -0.062 RESID 73 (K): C 178.603 178.603 178.918 -0.315 RESID 73 (K): CA 60.022 60.022 59.552 0.470 RESID 73 (K): CB 32.460 32.460 31.248 1.212 RESID 73 (K): H 8.473 8.473 7.852 0.621 RESID 74 (Q): N 116.558 116.558 118.490 -1.932 RESID 74 (Q): HA 3.932 3.932 4.035 -0.103 RESID 74 (Q): C 179.891 179.891 178.490 1.401 RESID 74 (Q): CA 58.571 58.571 58.655 -0.084 RESID 74 (Q): CB 28.325 28.325 28.338 -0.013 RESID 74 (Q): H 7.568 7.568 7.510 0.058 RESID 75 (A): N 123.337 123.337 122.736 0.601 RESID 75 (A): HA 3.794 3.794 4.054 -0.260 RESID 75 (A): C 178.309 178.309 179.543 -1.234 RESID 75 (A): CA 55.668 55.668 55.229 0.439 RESID 75 (A): CB 19.368 19.368 18.298 1.070 RESID 75 (A): H 8.320 8.320 8.094 0.226 RESID 76 (V): N 118.172 118.172 118.777 -0.605 RESID 76 (V): HA 3.187 3.187 3.703 -0.516 RESID 76 (V): C 179.705 179.705 177.548 2.157 RESID 76 (V): CA 67.152 67.152 66.795 0.357 RESID 76 (V): CB 31.175 31.175 31.563 -0.388 RESID 76 (V): H 8.122 8.122 7.645 0.477 RESID 77 (C): N 116.979 116.979 118.235 -1.256 RESID 77 (C): HA 4.201 4.201 4.063 0.138 RESID 77 (C): C 177.004 177.004 177.520 -0.516 RESID 77 (C): CA 61.892 61.892 63.600 -1.708 RESID 77 (C): CB 36.543 36.543 25.353 11.190 RESID 77 (C): H 8.327 8.327 8.356 -0.029 RESID 78 (T): N 117.521 117.521 117.101 0.420 RESID 78 (T): HA 3.867 3.867 3.968 -0.101 RESID 78 (T): C 176.306 176.306 176.573 -0.267 RESID 78 (T): CA 67.197 67.197 67.092 0.105 RESID 78 (T): CB 68.145 68.145 68.514 -0.369 RESID 78 (T): H 8.259 8.259 7.965 0.294 RESID 79 (L): N 119.714 119.714 121.605 -1.891 RESID 79 (L): HA 3.836 3.836 3.951 -0.115 RESID 79 (L): CA 57.950 57.950 57.824 0.126 RESID 79 (L): CB 41.628 41.628 41.441 0.187 RESID 79 (L): H 7.748 7.748 7.461 0.287 RESID 80 (R): N 119.613 119.613 117.504 2.109 RESID 80 (R): HA 4.115 4.115 3.944 0.171 RESID 80 (R): C 177.905 177.905 178.254 -0.349 RESID 80 (R): CA 58.462 58.462 59.316 -0.854 RESID 80 (R): CB 30.770 30.770 30.098 0.672 RESID 80 (R): H 7.944 7.944 7.927 0.017 RESID 81 (N): N 119.257 119.257 114.142 5.115 RESID 81 (N): HA 4.961 4.961 4.787 0.174 RESID 81 (N): C 175.030 175.030 175.354 -0.324 RESID 81 (N): CA 52.806 52.806 53.296 -0.490 RESID 81 (N): CB 37.454 37.454 39.328 -1.874 RESID 81 (N): H 7.843 7.843 7.950 -0.107 RESID 82 (T): N 109.817 109.817 113.089 -3.272 RESID 82 (T): HA 4.391 4.391 4.473 -0.082 RESID 82 (T): C 175.114 175.114 174.934 0.180 RESID 82 (T): CA 60.155 60.155 61.318 -1.163 RESID 82 (T): CB 72.327 72.327 70.592 1.735 RESID 82 (T): H 7.514 7.514 7.451 0.063 RESID 83 (G): N 109.536 109.536 106.590 2.946 RESID 83 (G): C 173.492 173.492 174.584 -1.092 RESID 83 (G): CA 44.126 44.126 44.242 -0.116 RESID 83 (G): H 8.406 8.406 8.406 -0.000 RESID 84 (Q): N 117.293 117.293 118.549 -1.256 RESID 84 (Q): HA 3.968 3.968 4.171 -0.203 RESID 84 (Q): C 175.351 175.351 175.217 0.134 RESID 84 (Q): CA 58.512 58.512 58.291 0.221 RESID 84 (Q): CB 29.023 29.023 29.106 -0.083 RESID 84 (Q): H 8.218 8.218 8.560 -0.342 RESID 85 (V): N 116.238 116.238 117.743 -1.505 RESID 85 (V): HA 4.692 4.692 4.534 0.158 RESID 85 (V): C 175.864 175.864 175.442 0.422 RESID 85 (V): CA 61.342 61.342 61.071 0.271 RESID 85 (V): CB 33.374 33.374 33.099 0.275 RESID 85 (V): H 7.715 7.715 7.651 0.064 RESID 86 (V): N 128.273 128.273 126.689 1.584 RESID 86 (V): HA 4.524 4.524 4.343 0.181 RESID 86 (V): C 173.320 173.320 174.433 -1.113 RESID 86 (V): CA 60.786 60.786 60.209 0.577 RESID 86 (V): CB 35.105 35.105 35.769 -0.664 RESID 86 (V): H 9.034 9.034 8.505 0.529 RESID 87 (H): N 126.224 126.224 125.197 1.027 RESID 87 (H): HA 5.037 5.037 4.766 0.271 RESID 87 (H): C 174.442 174.442 174.390 0.052 RESID 87 (H): CA 55.758 55.758 55.788 -0.030 RESID 87 (H): CB 31.501 31.501 29.797 1.704 RESID 87 (H): H 8.761 8.761 8.681 0.080 RESID 88 (L): N 126.604 126.604 125.651 0.953 RESID 88 (L): HA 4.969 4.969 4.710 0.259 RESID 88 (L): C 173.306 173.306 174.548 -1.242 RESID 88 (L): CA 53.649 53.649 53.630 0.019 RESID 88 (L): CB 45.288 45.288 44.930 0.358 RESID 88 (L): H 9.045 9.045 9.241 -0.196 RESID 89 (L): N 124.501 124.501 124.422 0.079 RESID 89 (L): HA 4.721 4.721 4.679 0.042 RESID 89 (L): C 175.180 175.180 174.214 0.966 RESID 89 (L): CA 53.738 53.738 53.500 0.238 RESID 89 (L): CB 45.366 45.366 44.583 0.783 RESID 89 (L): H 7.977 7.977 8.803 -0.826 RESID 90 (L): N 127.520 127.520 126.341 1.179 RESID 90 (L): HA 5.289 5.289 4.956 0.333 RESID 90 (L): C 173.616 173.616 174.641 -1.025 RESID 90 (L): CA 54.155 54.155 53.644 0.511 RESID 90 (L): CB 46.020 46.020 46.408 -0.388 RESID 90 (L): H 8.896 8.896 8.594 0.302 RESID 91 (E): N 118.964 118.964 120.589 -1.625 RESID 91 (E): HA 5.086 5.086 5.157 -0.071 RESID 91 (E): C 176.652 176.652 175.944 0.708 RESID 91 (E): CA 53.818 53.818 54.289 -0.471 RESID 91 (E): CB 33.906 33.906 33.524 0.382 RESID 91 (E): H 8.825 8.825 9.043 -0.218 RESID 92 (K): N 128.805 128.805 126.668 2.137 RESID 92 (K): HA 4.369 4.369 4.572 -0.203 RESID 92 (K): C 178.011 178.011 177.002 1.009 RESID 92 (K): CA 56.340 56.340 57.546 -1.206 RESID 92 (K): CB 32.069 32.069 33.034 -0.965 RESID 92 (K): H 9.333 9.333 8.892 0.441 RESID 93 (G): N 117.774 117.774 108.719 9.055 RESID 93 (G): C 173.157 173.157 173.037 0.120 RESID 93 (G): CA 45.175 45.175 43.482 1.693 RESID 93 (G): H 9.735 9.735 8.129 1.606 RESID 94 (Q): N 116.912 116.912 117.048 -0.136 RESID 94 (Q): HA 4.264 4.264 4.266 -0.002 RESID 94 (Q): C 175.955 175.955 175.684 0.271 RESID 94 (Q): CA 55.501 55.501 55.865 -0.364 RESID 94 (Q): CB 29.718 29.718 29.094 0.624 RESID 94 (Q): H 8.243 8.243 8.441 -0.198 RESID 95 (S): N 118.157 118.157 118.660 -0.503 RESID 95 (S): HA 4.662 4.662 4.342 0.320 RESID 95 (S): CA 56.615 56.615 57.384 -0.769 RESID 95 (S): CB 63.203 63.203 63.110 0.093 RESID 95 (S): H 8.396 8.396 8.532 -0.136 RESID 96 (P): HA 4.477 4.477 4.472 0.005 RESID 96 (P): C 176.303 176.303 175.915 0.388 RESID 96 (P): CA 63.514 63.514 63.167 0.347 RESID 96 (P): CB 31.929 31.929 32.088 -0.159 N HA C CA CB H RESID 3 (K): 1.599 0.092 ----- -0.554 -1.052 0.576 RESID 4 (P): ----- -0.268 -0.013 0.771 0.061 ----- RESID 5 (G): 2.122 ----- 0.429 0.080 ----- 0.772 RESID 6 (D): 1.367 -0.153 0.610 2.322 -1.679 0.790 RESID 7 (I): -2.194 0.754 0.858 -1.137 -0.464 -0.158 RESID 8 (F): -0.113 -0.044 -2.348 0.382 -0.509 0.426 RESID 9 (E): -3.627 0.721 0.193 -1.285 1.790 0.030 RESID 10 (V): -4.476 -0.254 -1.264 0.002 1.449 -0.186 RESID 11 (E): 0.104 -0.107 -0.363 0.420 -0.216 -0.744 RESID 12 (L): 0.606 -0.009 -0.816 -0.130 1.841 0.163 RESID 13 (A): -2.301 0.343 0.139 -1.068 -1.197 -0.044 RESID 14 (K): -3.145 -0.653 -0.717 2.366 2.612 -0.068 RESID 15 (N): 0.134 0.378 ----- -2.067 1.445 -0.002 RESID 16 (D): ----- -0.321 -0.132 1.803 -3.303 ----- RESID 17 (N): -9.225 -0.144 -1.274 -0.740 -0.693 0.133 RESID 18 (S): -5.021 0.398 ----- -1.851 1.406 0.024 RESID 19 (L): 0.904 -0.043 -1.160 0.097 1.239 0.666 RESID 20 (G): -2.101 ----- 2.109 1.100 ----- 0.168 RESID 21 (I): -2.293 -0.125 0.509 0.048 1.181 -0.117 RESID 22 (C): 1.969 0.373 3.032 -5.442 4.279 -0.009 RESID 23 (V): 2.190 0.112 -0.270 -0.376 0.143 0.778 RESID 24 (T): 0.413 -0.088 -1.240 0.208 0.322 0.675 RESID 25 (G): 2.641 ----- 1.688 -0.318 ----- -0.269 RESID 26 (G): 0.316 ----- 0.748 -1.397 ----- -0.532 RESID 27 (V): -5.152 0.160 -0.048 1.526 0.945 -0.282 RESID 28 (N): 0.584 0.417 0.686 -0.013 0.674 0.667 RESID 29 (T): -2.080 0.139 ----- 1.268 0.843 -0.294 RESID 30 (S): -1.485 0.346 0.469 -1.849 0.330 -0.200 RESID 31 (V): 2.737 -0.057 -0.054 0.798 -0.102 0.120 RESID 32 (R): -2.192 -0.036 ----- -1.078 -0.462 -0.131 RESID 33 (H): ----- 0.057 -0.817 0.355 -1.059 ----- RESID 34 (G): 1.692 ----- -0.237 1.049 ----- 0.882 RESID 35 (G): -2.486 ----- -3.725 0.642 ----- -0.138 RESID 36 (I): -3.567 0.180 -0.847 -1.621 0.248 0.647 RESID 37 (Y): -3.503 0.628 -0.058 -2.021 2.991 0.726 RESID 38 (V): -1.455 -0.162 -0.132 0.244 0.153 0.390 RESID 39 (K): 3.335 -0.043 -1.084 0.245 -0.042 0.615 RESID 40 (A): -2.797 -0.197 -0.357 0.226 0.280 -0.064 RESID 41 (V): 0.811 -0.557 0.613 1.209 -3.367 0.269 RESID 42 (I): 1.246 -0.302 ----- 0.810 0.199 -0.902 RESID 43 (P): ----- 0.094 0.354 0.161 0.498 ----- RESID 44 (Q): 0.561 -0.082 0.184 1.635 -0.109 0.886 RESID 45 (G): 0.839 ----- 0.302 0.264 ----- -0.197 RESID 46 (A): -2.795 0.075 1.441 -0.097 -0.140 0.752 RESID 47 (A): -2.009 0.148 1.379 -0.481 0.692 -0.040 RESID 48 (E): 5.174 -0.169 -0.932 1.357 0.332 1.145 RESID 49 (S): -1.496 -0.124 -0.436 0.472 -0.585 -0.109 RESID 50 (D): 0.011 -0.123 0.281 1.471 2.714 -0.542 RESID 51 (G): -4.210 ----- -0.441 0.815 ----- -1.032 RESID 52 (R): -2.902 0.086 -0.176 0.085 2.135 0.173 RESID 53 (I): 2.534 0.060 -0.556 0.499 1.001 0.799 RESID 54 (H): 0.638 -0.175 -0.405 -0.015 -0.487 -0.173 RESID 55 (K): -0.875 -0.285 -0.275 0.262 -0.285 -0.163 RESID 56 (G): -0.046 ----- 0.582 -0.120 ----- 0.388 RESID 57 (D): -1.127 -0.237 -0.149 0.902 -1.900 0.370 RESID 58 (R): 6.604 -0.393 0.854 0.327 0.259 0.689 RESID 59 (V): 5.872 -0.571 -0.943 0.346 -2.029 0.012 RESID 60 (L): 5.929 -0.607 2.182 1.170 -0.813 0.277 RESID 61 (A): -1.103 -0.445 0.025 2.084 -0.751 0.223 RESID 62 (V): 0.734 -0.176 -0.433 -0.729 0.286 -0.064 RESID 63 (N): 1.087 0.150 -0.371 0.197 -1.270 1.102 RESID 64 (G): 1.487 ----- -0.248 0.087 ----- 0.593 RESID 65 (V): 1.346 -0.174 0.147 0.792 -0.896 0.202 RESID 66 (S): -2.968 -0.052 2.285 -0.642 0.647 -0.082 RESID 67 (L): -0.303 0.028 -0.592 -0.862 -1.458 -0.094 RESID 68 (E): 4.373 -0.043 0.396 1.163 -0.484 0.836 RESID 69 (G): 3.783 ----- -0.667 0.453 ----- -0.159 RESID 70 (A): -2.792 0.019 3.045 0.411 -0.179 0.227 RESID 71 (T): -1.020 0.182 -1.474 -0.552 0.950 0.148 RESID 72 (H): 1.764 -0.239 -0.765 1.754 1.386 0.158 RESID 73 (K): -1.935 -0.062 -0.315 0.470 1.212 0.621 RESID 74 (Q): -1.932 -0.103 1.401 -0.084 -0.013 0.058 RESID 75 (A): 0.601 -0.260 -1.234 0.439 1.070 0.226 RESID 76 (V): -0.605 -0.516 2.157 0.357 -0.388 0.477 RESID 77 (C): -1.256 0.138 -0.516 -1.708 11.190 -0.029 RESID 78 (T): 0.420 -0.101 -0.267 0.105 -0.369 0.294 RESID 79 (L): -1.891 -0.115 ----- 0.126 0.187 0.287 RESID 80 (R): 2.109 0.171 -0.349 -0.854 0.672 0.017 RESID 81 (N): 5.115 0.174 -0.324 -0.490 -1.874 -0.107 RESID 82 (T): -3.272 -0.082 0.180 -1.163 1.735 0.063 RESID 83 (G): 2.946 ----- -1.092 -0.116 ----- -0.000 RESID 84 (Q): -1.256 -0.203 0.134 0.221 -0.083 -0.342 RESID 85 (V): -1.505 0.158 0.422 0.271 0.275 0.064 RESID 86 (V): 1.584 0.181 -1.113 0.577 -0.664 0.529 RESID 87 (H): 1.027 0.271 0.052 -0.030 1.704 0.080 RESID 88 (L): 0.953 0.259 -1.242 0.019 0.358 -0.196 RESID 89 (L): 0.079 0.042 0.966 0.238 0.783 -0.826 RESID 90 (L): 1.179 0.333 -1.025 0.511 -0.388 0.302 RESID 91 (E): -1.625 -0.071 0.708 -0.471 0.382 -0.218 RESID 92 (K): 2.137 -0.203 1.009 -1.206 -0.965 0.441 RESID 93 (G): 9.055 ----- 0.120 1.693 ----- 1.606 RESID 94 (Q): -0.136 -0.002 0.271 -0.364 0.624 -0.198 RESID 95 (S): -0.503 0.320 ----- -0.769 0.093 -0.136 RESID 96 (P): ----- 0.005 0.388 0.347 -0.159 ----- DATA CS_STAT_INFO N RMS: 2.837 ppm Count: 89 Average Difference: 0.046 +/- 2.853 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 108 Average Difference: -0.044 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 87 Average Difference: 0.002 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 95 Average Difference: -0.070 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 1.763 ppm Count: 82 Average Difference: -0.304 +/- 1.747 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 89 Average Difference: -0.165 +/- 0.462 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.391 0.081 RESID 2 (P): C 175.867 175.867 176.388 -0.521 RESID 2 (P): CA 62.840 62.840 62.217 0.623 RESID 2 (P): CB 32.313 32.313 31.306 1.007 RESID 3 (K): N 124.698 124.698 125.388 -0.690 RESID 3 (K): HA 4.607 4.607 4.564 0.043 RESID 3 (K): CA 53.607 53.607 54.346 -0.739 RESID 3 (K): CB 31.587 31.587 32.031 -0.444 RESID 3 (K): H 8.933 8.933 9.036 -0.103 RESID 4 (P): HA 3.941 3.941 4.303 -0.362 RESID 4 (P): C 177.504 177.504 177.512 -0.008 RESID 4 (P): CA 64.512 64.512 64.238 0.274 RESID 4 (P): CB 31.670 31.670 31.141 0.529 RESID 5 (G): N 113.652 113.652 112.477 1.175 RESID 5 (G): C 174.146 174.146 173.626 0.520 RESID 5 (G): CA 45.072 45.072 44.801 0.271 RESID 5 (G): H 9.014 9.014 8.566 0.448 RESID 6 (D): N 121.766 121.766 121.378 0.388 RESID 6 (D): HA 4.671 4.671 4.965 -0.294 RESID 6 (D): C 175.762 175.762 175.401 0.361 RESID 6 (D): CA 54.899 54.899 53.308 1.591 RESID 6 (D): CB 41.406 41.406 42.722 -1.317 RESID 6 (D): H 8.489 8.489 8.116 0.373 RESID 7 (I): N 121.794 121.794 121.203 0.591 RESID 7 (I): HA 5.333 5.333 4.644 0.689 RESID 7 (I): C 176.854 176.854 175.799 1.055 RESID 7 (I): CA 59.632 59.632 60.683 -1.051 RESID 7 (I): CB 38.215 38.215 39.446 -1.231 RESID 7 (I): H 8.368 8.368 8.565 -0.197 RESID 8 (F): N 125.873 125.873 123.925 1.948 RESID 8 (F): HA 5.064 5.064 4.954 0.110 RESID 8 (F): C 171.167 171.167 173.012 -1.845 RESID 8 (F): CA 55.550 55.550 55.677 -0.127 RESID 8 (F): CB 41.333 41.333 40.920 0.413 RESID 8 (F): H 9.498 9.498 8.608 0.890 RESID 9 (E): N 119.065 119.065 119.728 -0.663 RESID 9 (E): HA 5.215 5.215 4.935 0.280 RESID 9 (E): C 176.019 176.019 176.075 -0.056 RESID 9 (E): CA 53.989 53.989 55.356 -1.367 RESID 9 (E): CB 33.411 33.411 31.424 1.987 RESID 9 (E): H 8.502 8.502 8.510 -0.008 RESID 10 (V): N 120.078 120.078 123.524 -3.446 RESID 10 (V): HA 4.135 4.135 4.463 -0.328 RESID 10 (V): C 173.177 173.177 174.263 -1.086 RESID 10 (V): CA 61.113 61.113 60.772 0.341 RESID 10 (V): CB 36.781 36.781 35.161 1.620 RESID 10 (V): H 8.581 8.581 9.165 -0.584 RESID 11 (E): N 126.482 126.482 126.212 0.270 RESID 11 (E): HA 4.999 4.999 5.279 -0.280 RESID 11 (E): C 174.618 174.618 174.906 -0.288 RESID 11 (E): CA 54.814 54.814 54.304 0.510 RESID 11 (E): CB 31.008 31.008 31.892 -0.884 RESID 11 (E): H 7.810 7.810 8.564 -0.754 RESID 12 (L): N 126.093 126.093 124.861 1.232 RESID 12 (L): HA 4.654 4.654 4.667 -0.013 RESID 12 (L): C 174.013 174.013 175.234 -1.221 RESID 12 (L): CA 53.174 53.174 53.545 -0.371 RESID 12 (L): CB 45.866 45.866 44.989 0.877 RESID 12 (L): H 8.888 8.888 7.993 0.895 RESID 13 (A): N 126.137 126.137 127.068 -0.931 RESID 13 (A): HA 5.101 5.101 4.856 0.245 RESID 13 (A): C 177.290 177.290 177.405 -0.115 RESID 13 (A): CA 49.883 49.883 50.814 -0.931 RESID 13 (A): CB 19.409 19.409 20.622 -1.212 RESID 13 (A): H 8.494 8.494 8.667 -0.173 RESID 14 (K): N 120.270 120.270 122.855 -2.585 RESID 14 (K): HA 3.798 3.798 4.321 -0.523 RESID 14 (K): C 176.313 176.313 176.641 -0.328 RESID 14 (K): CA 57.798 57.798 55.415 2.383 RESID 14 (K): CB 33.913 33.913 31.385 2.528 RESID 14 (K): H 8.486 8.486 8.468 0.018 RESID 15 (N): N 117.746 117.746 117.543 0.203 RESID 15 (N): HA 4.824 4.824 4.498 0.326 RESID 15 (N): CA 52.779 52.779 55.165 -2.386 RESID 15 (N): CB 40.122 40.122 38.873 1.249 RESID 15 (N): H 8.139 8.139 8.328 -0.189 RESID 16 (D): HA 4.301 4.301 4.647 -0.346 RESID 16 (D): C 175.367 175.367 176.047 -0.680 RESID 16 (D): CA 55.452 55.452 55.114 0.338 RESID 16 (D): CB 39.456 39.456 41.392 -1.936 RESID 17 (N): N 111.793 111.793 119.426 -7.633 RESID 17 (N): HA 4.380 4.380 4.640 -0.260 RESID 17 (N): C 174.599 174.599 175.817 -1.218 RESID 17 (N): CA 53.793 53.793 54.903 -1.110 RESID 17 (N): CB 38.716 38.716 39.221 -0.505 RESID 17 (N): H 8.698 8.698 8.767 -0.069 RESID 18 (S): N 112.321 112.321 116.487 -4.166 RESID 18 (S): HA 4.827 4.827 4.529 0.298 RESID 18 (S): CA 56.795 56.795 57.728 -0.933 RESID 18 (S): CB 64.855 64.855 64.172 0.683 RESID 18 (S): H 7.989 7.989 8.188 -0.199 RESID 19 (L): N 127.097 127.097 125.940 1.157 RESID 19 (L): HA 4.166 4.166 4.204 -0.038 RESID 19 (L): C 177.329 177.329 178.204 -0.875 RESID 19 (L): CA 56.513 56.513 56.805 -0.292 RESID 19 (L): CB 43.319 43.319 42.288 1.031 RESID 19 (L): H 9.247 9.247 8.725 0.522 RESID 20 (G): N 104.340 104.340 106.235 -1.895 RESID 20 (G): C 175.984 175.984 173.992 1.992 RESID 20 (G): CA 46.799 46.799 45.520 1.279 RESID 20 (G): H 8.664 8.664 8.352 0.312 RESID 21 (I): N 115.279 115.279 118.101 -2.822 RESID 21 (I): HA 4.996 4.996 5.034 -0.038 RESID 21 (I): C 175.972 175.972 175.419 0.553 RESID 21 (I): CA 59.781 59.781 59.853 -0.072 RESID 21 (I): CB 42.622 42.622 41.273 1.349 RESID 21 (I): H 7.614 7.614 7.772 -0.158 RESID 22 (C): N 122.210 122.210 120.793 1.417 RESID 22 (C): HA 5.271 5.271 4.886 0.385 RESID 22 (C): C 175.904 175.904 172.793 3.111 RESID 22 (C): CA 51.945 51.945 57.752 -5.807 RESID 22 (C): CB 35.192 35.192 31.317 3.875 RESID 22 (C): H 8.506 8.506 8.470 0.036 RESID 23 (V): N 117.739 117.739 116.016 1.723 RESID 23 (V): HA 5.467 5.467 5.320 0.147 RESID 23 (V): C 173.821 173.821 174.040 -0.219 RESID 23 (V): CA 59.820 59.820 60.105 -0.285 RESID 23 (V): CB 35.755 35.755 35.547 0.208 RESID 23 (V): H 9.203 9.203 8.432 0.771 RESID 24 (T): N 114.753 114.753 114.172 0.581 RESID 24 (T): HA 4.649 4.649 4.673 -0.024 RESID 24 (T): C 171.786 171.786 173.100 -1.314 RESID 24 (T): CA 59.529 59.529 59.610 -0.081 RESID 24 (T): CB 70.563 70.563 70.589 -0.026 RESID 24 (T): H 9.237 9.237 8.641 0.596 RESID 25 (G): N 111.927 111.927 109.645 2.282 RESID 25 (G): C 174.099 174.099 172.582 1.517 RESID 25 (G): CA 44.612 44.612 44.782 -0.170 RESID 25 (G): H 8.291 8.291 8.256 0.035 RESID 26 (G): N 107.140 107.140 107.103 0.037 RESID 26 (G): C 176.180 176.180 174.280 1.900 RESID 26 (G): CA 43.803 43.803 45.040 -1.237 RESID 26 (G): H 7.545 7.545 8.238 -0.693 RESID 27 (V): N 116.837 116.837 120.770 -3.933 RESID 27 (V): HA 4.126 4.126 3.949 0.177 RESID 27 (V): C 175.764 175.764 176.081 -0.317 RESID 27 (V): CA 63.795 63.795 62.603 1.192 RESID 27 (V): CB 31.983 31.983 30.864 1.119 RESID 27 (V): H 8.091 8.091 8.363 -0.272 RESID 28 (N): N 117.997 117.997 118.123 -0.126 RESID 28 (N): HA 4.809 4.809 4.456 0.353 RESID 28 (N): C 174.860 174.860 174.184 0.676 RESID 28 (N): CA 53.455 53.455 53.450 0.005 RESID 28 (N): CB 37.747 37.747 37.229 0.518 RESID 28 (N): H 8.795 8.795 8.085 0.710 RESID 29 (T): N 111.381 111.381 113.478 -2.097 RESID 29 (T): HA 4.689 4.689 4.511 0.178 RESID 29 (T): CA 61.526 61.526 60.426 1.100 RESID 29 (T): CB 70.889 70.889 69.846 1.043 RESID 29 (T): H 7.858 7.858 8.192 -0.334 RESID 30 (S): N 114.070 114.070 115.476 -1.406 RESID 30 (S): HA 4.535 4.535 4.224 0.311 RESID 30 (S): C 174.879 174.879 174.204 0.675 RESID 30 (S): CA 58.380 58.380 59.947 -1.567 RESID 30 (S): CB 63.532 63.532 63.145 0.387 RESID 30 (S): H 8.433 8.433 8.669 -0.236 RESID 31 (V): N 118.337 118.337 115.611 2.726 RESID 31 (V): HA 4.091 4.091 4.196 -0.105 RESID 31 (V): C 176.528 176.528 176.283 0.245 RESID 31 (V): CA 62.145 62.145 61.205 0.940 RESID 31 (V): CB 32.500 32.500 32.649 -0.149 RESID 31 (V): H 7.588 7.588 7.384 0.204 RESID 32 (R): N 124.670 124.670 127.807 -3.137 RESID 32 (R): HA 4.011 4.011 4.017 -0.006 RESID 32 (R): CA 57.972 57.972 58.758 -0.785 RESID 32 (R): CB 29.575 29.575 30.284 -0.709 RESID 32 (R): H 8.511 8.511 8.752 -0.241 RESID 33 (H): HA 4.573 4.573 4.511 0.062 RESID 33 (H): C 175.064 175.064 175.812 -0.748 RESID 33 (H): CA 56.831 56.831 56.552 0.279 RESID 33 (H): CB 29.118 29.118 29.764 -0.646 RESID 34 (G): N 109.531 109.531 107.550 1.981 RESID 34 (G): C 174.582 174.582 174.884 -0.302 RESID 34 (G): CA 46.581 46.581 45.825 0.756 RESID 34 (G): H 8.471 8.471 7.621 0.850 RESID 35 (G): N 105.151 105.151 107.594 -2.443 RESID 35 (G): C 170.505 170.505 174.277 -3.772 RESID 35 (G): CA 44.577 44.577 43.772 0.805 RESID 35 (G): H 7.833 7.833 8.051 -0.218 RESID 36 (I): N 119.676 119.676 123.484 -3.808 RESID 36 (I): HA 4.712 4.712 4.453 0.259 RESID 36 (I): C 174.641 174.641 175.470 -0.829 RESID 36 (I): CA 57.084 57.084 58.853 -1.769 RESID 36 (I): CB 35.732 35.732 35.515 0.217 RESID 36 (I): H 8.350 8.350 7.643 0.707 RESID 37 (Y): N 123.307 123.307 126.984 -3.677 RESID 37 (Y): HA 5.307 5.307 4.940 0.367 RESID 37 (Y): C 176.165 176.165 176.425 -0.260 RESID 37 (Y): CA 55.847 55.847 57.564 -1.717 RESID 37 (Y): CB 42.329 42.329 39.673 2.656 RESID 37 (Y): H 8.892 8.892 8.064 0.828 RESID 38 (V): N 120.580 120.580 121.521 -0.941 RESID 38 (V): HA 3.736 3.736 4.003 -0.267 RESID 38 (V): C 175.983 175.983 176.249 -0.266 RESID 38 (V): CA 64.670 64.670 64.516 0.154 RESID 38 (V): CB 31.528 31.528 31.461 0.067 RESID 38 (V): H 9.365 9.365 9.105 0.260 RESID 39 (K): N 133.297 133.297 129.073 4.224 RESID 39 (K): HA 4.385 4.385 4.482 -0.097 RESID 39 (K): C 174.520 174.520 175.492 -0.972 RESID 39 (K): CA 56.509 56.509 56.415 0.094 RESID 39 (K): CB 34.634 34.634 34.677 -0.043 RESID 39 (K): H 9.560 9.560 8.926 0.634 RESID 40 (A): N 118.155 118.155 119.478 -1.323 RESID 40 (A): HA 4.505 4.505 4.644 -0.139 RESID 40 (A): C 174.639 174.639 174.637 0.002 RESID 40 (A): CA 51.795 51.795 51.585 0.210 RESID 40 (A): CB 22.480 22.480 21.693 0.787 RESID 40 (A): H 7.498 7.498 7.443 0.055 RESID 41 (V): N 121.634 121.634 119.632 2.002 RESID 41 (V): HA 4.409 4.409 4.874 -0.465 RESID 41 (V): C 175.829 175.829 175.459 0.370 RESID 41 (V): CA 61.304 61.304 60.375 0.929 RESID 41 (V): CB 32.195 32.195 35.290 -3.095 RESID 41 (V): H 8.634 8.634 8.356 0.278 RESID 42 (I): N 128.094 128.094 126.847 1.247 RESID 42 (I): HA 4.146 4.146 4.321 -0.175 RESID 42 (I): CA 58.646 58.646 59.327 -0.681 RESID 42 (I): CB 38.005 38.005 38.789 -0.784 RESID 42 (I): H 7.944 7.944 8.881 -0.937 RESID 43 (P): HA 4.451 4.451 4.424 0.027 RESID 43 (P): C 177.234 177.234 176.724 0.510 RESID 43 (P): CA 64.197 64.197 63.287 0.910 RESID 43 (P): CB 31.845 31.845 30.649 1.196 RESID 44 (Q): N 116.825 116.825 120.039 -3.214 RESID 44 (Q): HA 3.849 3.849 3.895 -0.046 RESID 44 (Q): C 175.752 175.752 175.024 0.728 RESID 44 (Q): CA 58.132 58.132 56.348 1.784 RESID 44 (Q): CB 26.474 26.474 28.042 -1.568 RESID 44 (Q): H 9.345 9.345 9.249 0.096 RESID 45 (G): N 106.186 106.186 105.232 0.954 RESID 45 (G): C 174.374 174.374 173.848 0.526 RESID 45 (G): CA 44.724 44.724 44.203 0.521 RESID 45 (G): H 7.887 7.887 7.860 0.027 RESID 46 (A): N 120.843 120.843 124.094 -3.251 RESID 46 (A): HA 4.059 4.059 4.256 -0.197 RESID 46 (A): C 180.628 180.628 179.296 1.332 RESID 46 (A): CA 55.035 55.035 55.103 -0.068 RESID 46 (A): CB 18.622 18.622 18.874 -0.252 RESID 46 (A): H 8.907 8.907 8.122 0.785 RESID 47 (A): N 118.721 118.721 120.609 -1.888 RESID 47 (A): HA 4.071 4.071 3.917 0.154 RESID 47 (A): C 180.589 180.589 179.335 1.254 RESID 47 (A): CA 54.846 54.846 55.172 -0.326 RESID 47 (A): CB 18.769 18.769 17.820 0.949 RESID 47 (A): H 7.856 7.856 7.856 -0.000 RESID 48 (E): N 124.373 124.373 119.138 5.235 RESID 48 (E): HA 3.809 3.809 3.906 -0.097 RESID 48 (E): C 178.120 178.120 178.807 -0.687 RESID 48 (E): CA 59.857 59.857 58.930 0.927 RESID 48 (E): CB 29.619 29.619 29.444 0.175 RESID 48 (E): H 9.195 9.195 8.586 0.609 RESID 49 (S): N 113.220 113.220 114.096 -0.876 RESID 49 (S): HA 4.099 4.099 4.186 -0.087 RESID 49 (S): C 175.707 175.707 176.253 -0.546 RESID 49 (S): CA 61.168 61.168 60.745 0.423 RESID 49 (S): CB 62.775 62.775 63.318 -0.543 RESID 49 (S): H 8.020 8.020 8.030 -0.010 RESID 50 (D): N 120.022 120.022 119.243 0.779 RESID 50 (D): HA 4.380 4.380 4.555 -0.175 RESID 50 (D): C 177.650 177.650 177.538 0.112 RESID 50 (D): CA 57.197 57.197 54.622 2.575 RESID 50 (D): CB 44.235 44.235 41.778 2.457 RESID 50 (D): H 7.579 7.579 7.610 -0.031 RESID 51 (G): N 102.979 102.979 106.843 -3.864 RESID 51 (G): C 175.026 175.026 175.386 -0.360 RESID 51 (G): CA 46.346 46.346 45.553 0.793 RESID 51 (G): H 7.364 7.364 8.216 -0.852 RESID 52 (R): N 117.501 117.501 119.476 -1.975 RESID 52 (R): HA 4.308 4.308 4.212 0.096 RESID 52 (R): C 175.898 175.898 176.389 -0.491 RESID 52 (R): CA 57.904 57.904 58.078 -0.174 RESID 52 (R): CB 32.999 32.999 30.881 2.118 RESID 52 (R): H 7.958 7.958 8.165 -0.207 RESID 53 (I): N 120.028 120.028 117.595 2.433 RESID 53 (I): HA 4.232 4.232 4.242 -0.010 RESID 53 (I): C 173.773 173.773 174.506 -0.733 RESID 53 (I): CA 61.429 61.429 60.305 1.124 RESID 53 (I): CB 39.699 39.699 39.861 -0.162 RESID 53 (I): H 8.223 8.223 7.728 0.495 RESID 54 (H): N 123.681 123.681 123.966 -0.285 RESID 54 (H): HA 4.801 4.801 4.875 -0.074 RESID 54 (H): C 173.826 173.826 174.308 -0.482 RESID 54 (H): CA 54.885 54.885 54.306 0.579 RESID 54 (H): CB 33.499 33.499 32.809 0.690 RESID 54 (H): H 9.073 9.073 8.476 0.597 RESID 55 (K): N 120.814 120.814 120.038 0.776 RESID 55 (K): HA 3.610 3.610 3.965 -0.355 RESID 55 (K): C 177.014 177.014 177.593 -0.579 RESID 55 (K): CA 58.433 58.433 57.240 1.193 RESID 55 (K): CB 32.360 32.360 31.486 0.874 RESID 55 (K): H 8.715 8.715 8.641 0.074 RESID 56 (G): N 114.423 114.423 110.814 3.609 RESID 56 (G): C 174.469 174.469 173.725 0.744 RESID 56 (G): CA 44.838 44.838 45.259 -0.421 RESID 56 (G): H 9.128 9.128 9.243 -0.115 RESID 57 (D): N 121.735 121.735 122.041 -0.306 RESID 57 (D): HA 4.883 4.883 5.032 -0.149 RESID 57 (D): C 174.808 174.808 174.597 0.211 RESID 57 (D): CA 55.827 55.827 53.042 2.784 RESID 57 (D): CB 41.055 41.055 42.719 -1.664 RESID 57 (D): H 8.033 8.033 7.623 0.410 RESID 58 (R): N 123.530 123.530 118.275 5.255 RESID 58 (R): HA 4.638 4.638 4.679 -0.041 RESID 58 (R): C 175.641 175.641 174.812 0.829 RESID 58 (R): CA 54.700 54.700 54.572 0.128 RESID 58 (R): CB 33.631 33.631 31.578 2.053 RESID 58 (R): H 9.097 9.097 8.572 0.525 RESID 59 (V): N 126.202 126.202 121.597 4.605 RESID 59 (V): HA 3.905 3.905 4.452 -0.547 RESID 59 (V): C 174.515 174.515 175.160 -0.645 RESID 59 (V): CA 62.152 62.152 61.236 0.916 RESID 59 (V): CB 31.074 31.074 33.682 -2.608 RESID 59 (V): H 8.898 8.898 8.762 0.136 RESID 60 (L): N 127.209 127.209 120.528 6.681 RESID 60 (L): HA 4.320 4.320 4.890 -0.570 RESID 60 (L): C 178.352 178.352 176.038 2.314 RESID 60 (L): CA 56.161 56.161 54.880 1.281 RESID 60 (L): CB 42.625 42.625 43.544 -0.919 RESID 60 (L): H 9.193 9.193 8.695 0.498 RESID 61 (A): N 118.965 118.965 120.274 -1.309 RESID 61 (A): HA 4.939 4.939 5.326 -0.387 RESID 61 (A): C 175.332 175.332 175.424 -0.092 RESID 61 (A): CA 52.292 52.292 50.271 2.021 RESID 61 (A): CB 22.086 22.086 22.841 -0.755 RESID 61 (A): H 7.759 7.759 7.475 0.284 RESID 62 (V): N 119.695 119.695 119.219 0.476 RESID 62 (V): HA 4.484 4.484 4.550 -0.066 RESID 62 (V): C 175.538 175.538 175.929 -0.391 RESID 62 (V): CA 60.537 60.537 61.446 -0.909 RESID 62 (V): CB 33.961 33.961 34.158 -0.197 RESID 62 (V): H 8.218 8.218 8.308 -0.090 RESID 63 (N): N 128.940 128.940 128.317 0.623 RESID 63 (N): HA 4.571 4.571 4.412 0.159 RESID 63 (N): C 175.155 175.155 175.592 -0.437 RESID 63 (N): CA 54.459 54.459 54.415 0.044 RESID 63 (N): CB 36.919 36.919 38.304 -1.385 RESID 63 (N): H 10.387 10.387 9.503 0.884 RESID 64 (G): N 103.432 103.432 102.269 1.163 RESID 64 (G): C 173.902 173.902 174.139 -0.237 RESID 64 (G): CA 45.197 45.197 45.080 0.117 RESID 64 (G): H 9.094 9.094 8.634 0.460 RESID 65 (V): N 123.418 123.418 121.867 1.551 RESID 65 (V): HA 3.976 3.976 4.193 -0.217 RESID 65 (V): C 175.675 175.675 175.393 0.282 RESID 65 (V): CA 62.062 62.062 61.058 1.004 RESID 65 (V): CB 31.829 31.829 32.817 -0.988 RESID 65 (V): H 7.948 7.948 7.739 0.209 RESID 66 (S): N 121.122 121.122 124.580 -3.458 RESID 66 (S): HA 4.365 4.365 4.424 -0.059 RESID 66 (S): C 176.402 176.402 174.375 2.027 RESID 66 (S): CA 58.310 58.310 59.125 -0.815 RESID 66 (S): CB 63.651 63.651 63.138 0.513 RESID 66 (S): H 8.671 8.671 8.777 -0.106 RESID 67 (L): N 125.351 125.351 124.845 0.506 RESID 67 (L): HA 4.440 4.440 4.488 -0.048 RESID 67 (L): C 176.359 176.359 177.271 -0.912 RESID 67 (L): CA 53.867 53.867 54.441 -0.574 RESID 67 (L): CB 40.981 40.981 41.745 -0.764 RESID 67 (L): H 8.205 8.205 8.200 0.005 RESID 68 (E): N 123.211 123.211 119.209 4.002 RESID 68 (E): HA 4.046 4.046 4.101 -0.055 RESID 68 (E): C 177.820 177.820 177.611 0.209 RESID 68 (E): CA 58.535 58.535 57.676 0.859 RESID 68 (E): CB 29.080 29.080 29.631 -0.551 RESID 68 (E): H 8.300 8.300 7.683 0.617 RESID 69 (G): N 115.507 115.507 112.130 3.377 RESID 69 (G): C 173.652 173.652 174.289 -0.637 RESID 69 (G): CA 45.347 45.347 45.068 0.279 RESID 69 (G): H 8.945 8.945 9.024 -0.079 RESID 70 (A): N 122.308 122.308 124.588 -2.280 RESID 70 (A): HA 4.490 4.490 4.450 0.040 RESID 70 (A): C 179.583 179.583 176.229 3.354 RESID 70 (A): CA 52.484 52.484 51.965 0.519 RESID 70 (A): CB 19.588 19.588 19.762 -0.175 RESID 70 (A): H 7.882 7.882 7.471 0.411 RESID 71 (T): N 111.173 111.173 110.626 0.547 RESID 71 (T): HA 4.526 4.526 4.407 0.119 RESID 71 (T): C 174.660 174.660 176.029 -1.369 RESID 71 (T): CA 60.732 60.732 60.846 -0.114 RESID 71 (T): CB 71.196 71.196 70.645 0.551 RESID 71 (T): H 8.185 8.185 7.963 0.222 RESID 72 (H): N 121.107 121.107 118.966 2.141 RESID 72 (H): HA 4.001 4.001 4.223 -0.223 RESID 72 (H): C 176.702 176.702 177.561 -0.859 RESID 72 (H): CA 61.452 61.452 59.622 1.830 RESID 72 (H): CB 30.309 30.309 28.925 1.384 RESID 72 (H): H 9.077 9.077 8.950 0.127 RESID 73 (K): N 116.672 116.672 118.604 -1.932 RESID 73 (K): HA 3.756 3.756 3.835 -0.079 RESID 73 (K): C 178.603 178.603 178.760 -0.157 RESID 73 (K): CA 60.022 60.022 59.935 0.087 RESID 73 (K): CB 32.460 32.460 31.829 0.631 RESID 73 (K): H 8.473 8.473 7.752 0.721 RESID 74 (Q): N 116.558 116.558 118.239 -1.681 RESID 74 (Q): HA 3.932 3.932 4.050 -0.118 RESID 74 (Q): C 179.891 179.891 178.467 1.424 RESID 74 (Q): CA 58.571 58.571 58.398 0.173 RESID 74 (Q): CB 28.325 28.325 28.096 0.229 RESID 74 (Q): H 7.568 7.568 7.531 0.037 RESID 75 (A): N 123.337 123.337 123.075 0.262 RESID 75 (A): HA 3.794 3.794 4.034 -0.240 RESID 75 (A): C 178.309 178.309 179.590 -1.281 RESID 75 (A): CA 55.668 55.668 55.269 0.399 RESID 75 (A): CB 19.368 19.368 18.230 1.137 RESID 75 (A): H 8.320 8.320 7.875 0.445 RESID 76 (V): N 118.172 118.172 118.419 -0.247 RESID 76 (V): HA 3.187 3.187 3.716 -0.529 RESID 76 (V): C 179.705 179.705 177.505 2.200 RESID 76 (V): CA 67.152 67.152 66.084 1.068 RESID 76 (V): CB 31.175 31.175 31.070 0.105 RESID 76 (V): H 8.122 8.122 7.630 0.492 RESID 77 (C): N 116.979 116.979 118.986 -2.007 RESID 77 (C): HA 4.201 4.201 4.030 0.171 RESID 77 (C): C 177.004 177.004 177.596 -0.592 RESID 77 (C): CA 61.892 61.892 62.936 -1.044 RESID 77 (C): CB 36.543 36.543 25.553 10.990 RESID 77 (C): H 8.327 8.327 8.572 -0.245 RESID 78 (T): N 117.521 117.521 116.940 0.581 RESID 78 (T): HA 3.867 3.867 4.006 -0.139 RESID 78 (T): C 176.306 176.306 176.590 -0.284 RESID 78 (T): CA 67.197 67.197 66.759 0.438 RESID 78 (T): CB 68.145 68.145 68.682 -0.537 RESID 78 (T): H 8.259 8.259 8.054 0.205 RESID 79 (L): N 119.714 119.714 121.848 -2.134 RESID 79 (L): HA 3.836 3.836 3.986 -0.150 RESID 79 (L): CA 57.950 57.950 57.664 0.286 RESID 79 (L): CB 41.628 41.628 41.372 0.256 RESID 79 (L): H 7.748 7.748 7.468 0.280 RESID 80 (R): N 119.613 119.613 119.361 0.252 RESID 80 (R): HA 4.115 4.115 3.944 0.171 RESID 80 (R): C 177.905 177.905 178.028 -0.123 RESID 80 (R): CA 58.462 58.462 59.304 -0.842 RESID 80 (R): CB 30.770 30.770 30.010 0.760 RESID 80 (R): H 7.944 7.944 8.202 -0.258 RESID 81 (N): N 119.257 119.257 114.462 4.795 RESID 81 (N): HA 4.961 4.961 4.852 0.109 RESID 81 (N): C 175.030 175.030 175.362 -0.332 RESID 81 (N): CA 52.806 52.806 53.247 -0.441 RESID 81 (N): CB 37.454 37.454 39.695 -2.241 RESID 81 (N): H 7.843 7.843 7.760 0.083 RESID 82 (T): N 109.817 109.817 113.591 -3.774 RESID 82 (T): HA 4.391 4.391 4.493 -0.102 RESID 82 (T): C 175.114 175.114 174.791 0.323 RESID 82 (T): CA 60.155 60.155 61.665 -1.510 RESID 82 (T): CB 72.327 72.327 70.584 1.743 RESID 82 (T): H 7.514 7.514 7.552 -0.038 RESID 83 (G): N 109.536 109.536 106.709 2.827 RESID 83 (G): C 173.492 173.492 174.686 -1.194 RESID 83 (G): CA 44.126 44.126 44.518 -0.392 RESID 83 (G): H 8.406 8.406 8.420 -0.014 RESID 84 (Q): N 117.293 117.293 118.727 -1.434 RESID 84 (Q): HA 3.968 3.968 4.189 -0.221 RESID 84 (Q): C 175.351 175.351 175.211 0.140 RESID 84 (Q): CA 58.512 58.512 58.253 0.259 RESID 84 (Q): CB 29.023 29.023 29.150 -0.127 RESID 84 (Q): H 8.218 8.218 8.546 -0.328 RESID 85 (V): N 116.238 116.238 117.108 -0.870 RESID 85 (V): HA 4.692 4.692 4.426 0.266 RESID 85 (V): C 175.864 175.864 175.047 0.817 RESID 85 (V): CA 61.342 61.342 61.169 0.173 RESID 85 (V): CB 33.374 33.374 33.380 -0.006 RESID 85 (V): H 7.715 7.715 7.638 0.077 RESID 86 (V): N 128.273 128.273 125.241 3.032 RESID 86 (V): HA 4.524 4.524 4.268 0.256 RESID 86 (V): C 173.320 173.320 174.147 -0.827 RESID 86 (V): CA 60.786 60.786 60.055 0.731 RESID 86 (V): CB 35.105 35.105 36.128 -1.023 RESID 86 (V): H 9.034 9.034 7.974 1.060 RESID 87 (H): N 126.224 126.224 122.655 3.569 RESID 87 (H): HA 5.037 5.037 4.996 0.041 RESID 87 (H): C 174.442 174.442 174.442 0.000 RESID 87 (H): CA 55.758 55.758 55.232 0.526 RESID 87 (H): CB 31.501 31.501 30.354 1.147 RESID 87 (H): H 8.761 8.761 8.532 0.229 RESID 88 (L): N 126.604 126.604 124.985 1.619 RESID 88 (L): HA 4.969 4.969 4.761 0.208 RESID 88 (L): C 173.306 173.306 174.712 -1.406 RESID 88 (L): CA 53.649 53.649 53.571 0.078 RESID 88 (L): CB 45.288 45.288 44.578 0.710 RESID 88 (L): H 9.045 9.045 9.371 -0.326 RESID 89 (L): N 124.501 124.501 124.902 -0.401 RESID 89 (L): HA 4.721 4.721 4.695 0.026 RESID 89 (L): C 175.180 175.180 174.378 0.802 RESID 89 (L): CA 53.738 53.738 53.486 0.252 RESID 89 (L): CB 45.366 45.366 44.314 1.052 RESID 89 (L): H 7.977 7.977 8.659 -0.682 RESID 90 (L): N 127.520 127.520 126.263 1.257 RESID 90 (L): HA 5.289 5.289 4.770 0.519 RESID 90 (L): C 173.616 173.616 174.468 -0.852 RESID 90 (L): CA 54.155 54.155 53.865 0.290 RESID 90 (L): CB 46.020 46.020 46.294 -0.274 RESID 90 (L): H 8.896 8.896 8.307 0.589 RESID 91 (E): N 118.964 118.964 120.434 -1.470 RESID 91 (E): HA 5.086 5.086 5.032 0.054 RESID 91 (E): C 176.652 176.652 175.650 1.002 RESID 91 (E): CA 53.818 53.818 54.181 -0.363 RESID 91 (E): CB 33.906 33.906 33.405 0.501 RESID 91 (E): H 8.825 8.825 8.188 0.637 RESID 92 (K): N 128.805 128.805 124.230 4.575 RESID 92 (K): HA 4.369 4.369 4.372 -0.003 RESID 92 (K): C 178.011 178.011 176.410 1.601 RESID 92 (K): CA 56.340 56.340 56.755 -0.415 RESID 92 (K): CB 32.069 32.069 33.085 -1.016 RESID 92 (K): H 9.333 9.333 8.889 0.444 RESID 93 (G): N 117.774 117.774 109.070 8.704 RESID 93 (G): C 173.157 173.157 172.934 0.223 RESID 93 (G): CA 45.175 45.175 44.731 0.444 RESID 93 (G): H 9.735 9.735 8.452 1.283 RESID 94 (Q): N 116.912 116.912 118.237 -1.325 RESID 94 (Q): HA 4.264 4.264 4.470 -0.206 RESID 94 (Q): C 175.955 175.955 175.872 0.083 RESID 94 (Q): CA 55.501 55.501 55.005 0.496 RESID 94 (Q): CB 29.718 29.718 30.100 -0.382 RESID 94 (Q): H 8.243 8.243 7.822 0.421 RESID 95 (S): N 118.157 118.157 118.993 -0.836 RESID 95 (S): HA 4.662 4.662 4.629 0.033 RESID 95 (S): CA 56.615 56.615 57.318 -0.703 RESID 95 (S): CB 63.203 63.203 63.507 -0.304 RESID 95 (S): H 8.396 8.396 8.487 -0.091 RESID 96 (P): HA 4.477 4.477 4.574 -0.097 RESID 96 (P): C 176.303 176.303 176.512 -0.209 RESID 96 (P): CA 63.514 63.514 62.885 0.629 RESID 96 (P): CB 31.929 31.929 32.279 -0.350 N HA C CA CB H RESID 3 (K): -0.690 0.043 ----- -0.739 -0.444 -0.103 RESID 4 (P): ----- -0.362 -0.008 0.274 0.529 ----- RESID 5 (G): 1.175 ----- 0.520 0.271 ----- 0.448 RESID 6 (D): 0.388 -0.294 0.361 1.591 -1.317 0.373 RESID 7 (I): 0.591 0.689 1.055 -1.051 -1.231 -0.197 RESID 8 (F): 1.948 0.110 -1.845 -0.127 0.413 0.890 RESID 9 (E): -0.663 0.280 -0.056 -1.367 1.987 -0.008 RESID 10 (V): -3.446 -0.328 -1.086 0.341 1.620 -0.584 RESID 11 (E): 0.270 -0.280 -0.288 0.510 -0.884 -0.754 RESID 12 (L): 1.232 -0.013 -1.221 -0.371 0.877 0.895 RESID 13 (A): -0.931 0.245 -0.115 -0.931 -1.212 -0.173 RESID 14 (K): -2.585 -0.523 -0.328 2.383 2.528 0.018 RESID 15 (N): 0.203 0.326 ----- -2.386 1.249 -0.189 RESID 16 (D): ----- -0.346 -0.680 0.338 -1.936 ----- RESID 17 (N): -7.633 -0.260 -1.218 -1.110 -0.505 -0.069 RESID 18 (S): -4.166 0.298 ----- -0.933 0.683 -0.199 RESID 19 (L): 1.157 -0.038 -0.875 -0.292 1.031 0.522 RESID 20 (G): -1.895 ----- 1.992 1.279 ----- 0.312 RESID 21 (I): -2.822 -0.038 0.553 -0.072 1.349 -0.158 RESID 22 (C): 1.417 0.385 3.111 -5.807 3.875 0.036 RESID 23 (V): 1.723 0.147 -0.219 -0.285 0.208 0.771 RESID 24 (T): 0.581 -0.024 -1.314 -0.081 -0.026 0.596 RESID 25 (G): 2.282 ----- 1.517 -0.170 ----- 0.035 RESID 26 (G): 0.037 ----- 1.900 -1.237 ----- -0.693 RESID 27 (V): -3.933 0.177 -0.317 1.192 1.119 -0.272 RESID 28 (N): -0.126 0.353 0.676 0.005 0.518 0.710 RESID 29 (T): -2.097 0.178 ----- 1.100 1.043 -0.334 RESID 30 (S): -1.406 0.311 0.675 -1.567 0.387 -0.236 RESID 31 (V): 2.726 -0.105 0.245 0.940 -0.149 0.204 RESID 32 (R): -3.137 -0.006 ----- -0.785 -0.709 -0.241 RESID 33 (H): ----- 0.062 -0.748 0.279 -0.646 ----- RESID 34 (G): 1.981 ----- -0.302 0.756 ----- 0.850 RESID 35 (G): -2.443 ----- -3.772 0.805 ----- -0.218 RESID 36 (I): -3.808 0.259 -0.829 -1.769 0.217 0.707 RESID 37 (Y): -3.677 0.367 -0.260 -1.717 2.656 0.828 RESID 38 (V): -0.941 -0.267 -0.266 0.154 0.067 0.260 RESID 39 (K): 4.224 -0.097 -0.972 0.094 -0.043 0.634 RESID 40 (A): -1.323 -0.139 0.002 0.210 0.787 0.055 RESID 41 (V): 2.002 -0.465 0.370 0.929 -3.095 0.278 RESID 42 (I): 1.247 -0.175 ----- -0.681 -0.784 -0.937 RESID 43 (P): ----- 0.027 0.510 0.910 1.196 ----- RESID 44 (Q): -3.214 -0.046 0.728 1.784 -1.568 0.096 RESID 45 (G): 0.954 ----- 0.526 0.521 ----- 0.027 RESID 46 (A): -3.251 -0.197 1.332 -0.068 -0.252 0.785 RESID 47 (A): -1.888 0.154 1.254 -0.326 0.949 -0.000 RESID 48 (E): 5.235 -0.097 -0.687 0.927 0.175 0.609 RESID 49 (S): -0.876 -0.087 -0.546 0.423 -0.543 -0.010 RESID 50 (D): 0.779 -0.175 0.112 2.575 2.457 -0.031 RESID 51 (G): -3.864 ----- -0.360 0.793 ----- -0.852 RESID 52 (R): -1.975 0.096 -0.491 -0.174 2.118 -0.207 RESID 53 (I): 2.433 -0.010 -0.733 1.124 -0.162 0.495 RESID 54 (H): -0.285 -0.074 -0.482 0.579 0.690 0.597 RESID 55 (K): 0.776 -0.355 -0.579 1.193 0.874 0.074 RESID 56 (G): 3.609 ----- 0.744 -0.421 ----- -0.115 RESID 57 (D): -0.306 -0.149 0.211 2.784 -1.664 0.410 RESID 58 (R): 5.255 -0.041 0.829 0.128 2.053 0.525 RESID 59 (V): 4.605 -0.547 -0.645 0.916 -2.608 0.136 RESID 60 (L): 6.681 -0.570 2.314 1.281 -0.919 0.498 RESID 61 (A): -1.309 -0.387 -0.092 2.021 -0.755 0.284 RESID 62 (V): 0.476 -0.066 -0.391 -0.909 -0.197 -0.090 RESID 63 (N): 0.623 0.159 -0.437 0.044 -1.385 0.884 RESID 64 (G): 1.163 ----- -0.237 0.117 ----- 0.460 RESID 65 (V): 1.551 -0.217 0.282 1.004 -0.988 0.209 RESID 66 (S): -3.458 -0.059 2.027 -0.815 0.513 -0.106 RESID 67 (L): 0.506 -0.048 -0.912 -0.574 -0.764 0.005 RESID 68 (E): 4.002 -0.055 0.209 0.859 -0.551 0.617 RESID 69 (G): 3.377 ----- -0.637 0.279 ----- -0.079 RESID 70 (A): -2.280 0.040 3.354 0.519 -0.175 0.411 RESID 71 (T): 0.547 0.119 -1.369 -0.114 0.551 0.222 RESID 72 (H): 2.141 -0.223 -0.859 1.830 1.384 0.127 RESID 73 (K): -1.932 -0.079 -0.157 0.087 0.631 0.721 RESID 74 (Q): -1.681 -0.118 1.424 0.173 0.229 0.037 RESID 75 (A): 0.262 -0.240 -1.281 0.399 1.137 0.445 RESID 76 (V): -0.247 -0.529 2.200 1.068 0.105 0.492 RESID 77 (C): -2.007 0.171 -0.592 -1.044 10.990 -0.245 RESID 78 (T): 0.581 -0.139 -0.284 0.438 -0.537 0.205 RESID 79 (L): -2.134 -0.150 ----- 0.286 0.256 0.280 RESID 80 (R): 0.252 0.171 -0.123 -0.842 0.760 -0.258 RESID 81 (N): 4.795 0.109 -0.332 -0.441 -2.241 0.083 RESID 82 (T): -3.774 -0.102 0.323 -1.510 1.743 -0.038 RESID 83 (G): 2.827 ----- -1.194 -0.392 ----- -0.014 RESID 84 (Q): -1.434 -0.221 0.140 0.259 -0.127 -0.328 RESID 85 (V): -0.870 0.266 0.817 0.173 -0.006 0.077 RESID 86 (V): 3.032 0.256 -0.827 0.731 -1.023 1.060 RESID 87 (H): 3.569 0.041 0.000 0.526 1.147 0.229 RESID 88 (L): 1.619 0.208 -1.406 0.078 0.710 -0.326 RESID 89 (L): -0.401 0.026 0.802 0.252 1.052 -0.682 RESID 90 (L): 1.257 0.519 -0.852 0.290 -0.274 0.589 RESID 91 (E): -1.470 0.054 1.002 -0.363 0.501 0.637 RESID 92 (K): 4.575 -0.003 1.601 -0.415 -1.016 0.444 RESID 93 (G): 8.704 ----- 0.223 0.444 ----- 1.283 RESID 94 (Q): -1.325 -0.206 0.083 0.496 -0.382 0.421 RESID 95 (S): -0.836 0.033 ----- -0.703 -0.304 -0.091 RESID 96 (P): ----- -0.097 -0.209 0.629 -0.350 ----- DATA CS_STAT_INFO N RMS: 2.729 ppm Count: 89 Average Difference: -0.144 +/- 2.741 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 108 Average Difference: -0.050 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 87 Average Difference: -0.024 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 95 Average Difference: -0.110 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.719 ppm Count: 82 Average Difference: -0.300 +/- 1.703 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 89 Average Difference: -0.169 +/- 0.442 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.458 0.014 RESID 2 (P): C 175.867 175.867 176.365 -0.498 RESID 2 (P): CA 62.840 62.840 62.372 0.468 RESID 2 (P): CB 32.313 32.313 31.872 0.442 RESID 3 (K): N 124.698 124.698 125.003 -0.305 RESID 3 (K): HA 4.607 4.607 4.614 -0.008 RESID 3 (K): CA 53.607 53.607 54.310 -0.703 RESID 3 (K): CB 31.587 31.587 32.141 -0.554 RESID 3 (K): H 8.933 8.933 9.127 -0.194 RESID 4 (P): HA 3.941 3.941 4.354 -0.413 RESID 4 (P): C 177.504 177.504 177.551 -0.047 RESID 4 (P): CA 64.512 64.512 64.232 0.280 RESID 4 (P): CB 31.670 31.670 31.489 0.181 RESID 5 (G): N 113.652 113.652 112.848 0.804 RESID 5 (G): C 174.146 174.146 174.021 0.125 RESID 5 (G): CA 45.072 45.072 44.873 0.199 RESID 5 (G): H 9.014 9.014 8.631 0.383 RESID 6 (D): N 121.766 121.766 121.298 0.468 RESID 6 (D): HA 4.671 4.671 4.859 -0.188 RESID 6 (D): C 175.762 175.762 175.257 0.505 RESID 6 (D): CA 54.899 54.899 54.301 0.598 RESID 6 (D): CB 41.406 41.406 42.801 -1.395 RESID 6 (D): H 8.489 8.489 8.097 0.392 RESID 7 (I): N 121.794 121.794 121.903 -0.109 RESID 7 (I): HA 5.333 5.333 4.665 0.668 RESID 7 (I): C 176.854 176.854 175.846 1.008 RESID 7 (I): CA 59.632 59.632 60.362 -0.730 RESID 7 (I): CB 38.215 38.215 39.414 -1.199 RESID 7 (I): H 8.368 8.368 8.539 -0.171 RESID 8 (F): N 125.873 125.873 125.470 0.403 RESID 8 (F): HA 5.064 5.064 5.026 0.038 RESID 8 (F): C 171.167 171.167 173.187 -2.020 RESID 8 (F): CA 55.550 55.550 55.191 0.359 RESID 8 (F): CB 41.333 41.333 41.565 -0.232 RESID 8 (F): H 9.498 9.498 8.735 0.763 RESID 9 (E): N 119.065 119.065 120.849 -1.784 RESID 9 (E): HA 5.215 5.215 4.737 0.478 RESID 9 (E): C 176.019 176.019 175.762 0.257 RESID 9 (E): CA 53.989 53.989 55.058 -1.069 RESID 9 (E): CB 33.411 33.411 32.038 1.373 RESID 9 (E): H 8.502 8.502 8.459 0.043 RESID 10 (V): N 120.078 120.078 123.362 -3.284 RESID 10 (V): HA 4.135 4.135 4.328 -0.193 RESID 10 (V): C 173.177 173.177 173.973 -0.796 RESID 10 (V): CA 61.113 61.113 60.856 0.257 RESID 10 (V): CB 36.781 36.781 35.234 1.547 RESID 10 (V): H 8.581 8.581 8.977 -0.396 RESID 11 (E): N 126.482 126.482 126.730 -0.248 RESID 11 (E): HA 4.999 4.999 5.068 -0.069 RESID 11 (E): C 174.618 174.618 175.149 -0.531 RESID 11 (E): CA 54.814 54.814 54.597 0.217 RESID 11 (E): CB 31.008 31.008 30.598 0.410 RESID 11 (E): H 7.810 7.810 8.543 -0.733 RESID 12 (L): N 126.093 126.093 126.647 -0.554 RESID 12 (L): HA 4.654 4.654 4.667 -0.013 RESID 12 (L): C 174.013 174.013 174.533 -0.520 RESID 12 (L): CA 53.174 53.174 53.629 -0.455 RESID 12 (L): CB 45.866 45.866 43.741 2.125 RESID 12 (L): H 8.888 8.888 8.762 0.126 RESID 13 (A): N 126.137 126.137 127.709 -1.572 RESID 13 (A): HA 5.101 5.101 5.264 -0.163 RESID 13 (A): C 177.290 177.290 175.605 1.685 RESID 13 (A): CA 49.883 49.883 50.879 -0.996 RESID 13 (A): CB 19.409 19.409 22.114 -2.705 RESID 13 (A): H 8.494 8.494 8.445 0.049 RESID 14 (K): N 120.270 120.270 121.634 -1.364 RESID 14 (K): HA 3.798 3.798 4.527 -0.729 RESID 14 (K): C 176.313 176.313 176.304 0.009 RESID 14 (K): CA 57.798 57.798 55.832 1.966 RESID 14 (K): CB 33.913 33.913 34.792 -0.879 RESID 14 (K): H 8.486 8.486 8.560 -0.074 RESID 15 (N): N 117.746 117.746 115.182 2.564 RESID 15 (N): HA 4.824 4.824 4.658 0.166 RESID 15 (N): CA 52.779 52.779 52.706 0.073 RESID 15 (N): CB 40.122 40.122 39.385 0.737 RESID 15 (N): H 8.139 8.139 8.094 0.045 RESID 16 (D): HA 4.301 4.301 4.697 -0.396 RESID 16 (D): C 175.367 175.367 175.324 0.043 RESID 16 (D): CA 55.452 55.452 54.270 1.181 RESID 16 (D): CB 39.456 39.456 39.984 -0.528 RESID 17 (N): N 111.793 111.793 121.989 -10.196 RESID 17 (N): HA 4.380 4.380 4.834 -0.454 RESID 17 (N): C 174.599 174.599 174.008 0.591 RESID 17 (N): CA 53.793 53.793 53.025 0.768 RESID 17 (N): CB 38.716 38.716 39.318 -0.602 RESID 17 (N): H 8.698 8.698 8.309 0.389 RESID 18 (S): N 112.321 112.321 116.489 -4.168 RESID 18 (S): HA 4.827 4.827 4.706 0.121 RESID 18 (S): CA 56.795 56.795 57.039 -0.244 RESID 18 (S): CB 64.855 64.855 65.567 -0.712 RESID 18 (S): H 7.989 7.989 8.142 -0.153 RESID 19 (L): N 127.097 127.097 123.017 4.080 RESID 19 (L): HA 4.166 4.166 4.294 -0.128 RESID 19 (L): C 177.329 177.329 177.896 -0.567 RESID 19 (L): CA 56.513 56.513 56.428 0.085 RESID 19 (L): CB 43.319 43.319 42.514 0.805 RESID 19 (L): H 9.247 9.247 8.721 0.526 RESID 20 (G): N 104.340 104.340 104.662 -0.322 RESID 20 (G): C 175.984 175.984 173.740 2.244 RESID 20 (G): CA 46.799 46.799 44.978 1.821 RESID 20 (G): H 8.664 8.664 8.402 0.262 RESID 21 (I): N 115.279 115.279 117.403 -2.124 RESID 21 (I): HA 4.996 4.996 5.281 -0.285 RESID 21 (I): C 175.972 175.972 175.090 0.882 RESID 21 (I): CA 59.781 59.781 59.599 0.181 RESID 21 (I): CB 42.622 42.622 41.838 0.784 RESID 21 (I): H 7.614 7.614 7.708 -0.094 RESID 22 (C): N 122.210 122.210 119.449 2.761 RESID 22 (C): HA 5.271 5.271 4.890 0.381 RESID 22 (C): C 175.904 175.904 172.772 3.132 RESID 22 (C): CA 51.945 51.945 57.785 -5.840 RESID 22 (C): CB 35.192 35.192 31.498 3.694 RESID 22 (C): H 8.506 8.506 8.500 0.006 RESID 23 (V): N 117.739 117.739 115.500 2.239 RESID 23 (V): HA 5.467 5.467 5.373 0.094 RESID 23 (V): C 173.821 173.821 174.231 -0.410 RESID 23 (V): CA 59.820 59.820 60.128 -0.308 RESID 23 (V): CB 35.755 35.755 35.437 0.318 RESID 23 (V): H 9.203 9.203 8.514 0.689 RESID 24 (T): N 114.753 114.753 114.369 0.384 RESID 24 (T): HA 4.649 4.649 4.782 -0.133 RESID 24 (T): C 171.786 171.786 173.320 -1.534 RESID 24 (T): CA 59.529 59.529 59.878 -0.349 RESID 24 (T): CB 70.563 70.563 71.327 -0.764 RESID 24 (T): H 9.237 9.237 8.912 0.325 RESID 25 (G): N 111.927 111.927 110.609 1.318 RESID 25 (G): C 174.099 174.099 172.610 1.489 RESID 25 (G): CA 44.612 44.612 45.292 -0.680 RESID 25 (G): H 8.291 8.291 8.490 -0.199 RESID 26 (G): N 107.140 107.140 110.098 -2.958 RESID 26 (G): C 176.180 176.180 174.678 1.502 RESID 26 (G): CA 43.803 43.803 45.903 -2.100 RESID 26 (G): H 7.545 7.545 8.288 -0.743 RESID 27 (V): N 116.837 116.837 119.535 -2.698 RESID 27 (V): HA 4.126 4.126 3.916 0.210 RESID 27 (V): C 175.764 175.764 176.353 -0.589 RESID 27 (V): CA 63.795 63.795 62.273 1.522 RESID 27 (V): CB 31.983 31.983 30.369 1.614 RESID 27 (V): H 8.091 8.091 8.090 0.001 RESID 28 (N): N 117.997 117.997 116.966 1.031 RESID 28 (N): HA 4.809 4.809 4.443 0.366 RESID 28 (N): C 174.860 174.860 174.217 0.643 RESID 28 (N): CA 53.455 53.455 53.861 -0.406 RESID 28 (N): CB 37.747 37.747 37.179 0.568 RESID 28 (N): H 8.795 8.795 8.161 0.634 RESID 29 (T): N 111.381 111.381 113.545 -2.164 RESID 29 (T): HA 4.689 4.689 4.573 0.116 RESID 29 (T): CA 61.526 61.526 59.895 1.631 RESID 29 (T): CB 70.889 70.889 69.940 0.949 RESID 29 (T): H 7.858 7.858 8.121 -0.263 RESID 30 (S): N 114.070 114.070 115.893 -1.823 RESID 30 (S): HA 4.535 4.535 4.221 0.314 RESID 30 (S): C 174.879 174.879 173.984 0.895 RESID 30 (S): CA 58.380 58.380 59.875 -1.495 RESID 30 (S): CB 63.532 63.532 63.067 0.465 RESID 30 (S): H 8.433 8.433 8.627 -0.194 RESID 31 (V): N 118.337 118.337 115.176 3.161 RESID 31 (V): HA 4.091 4.091 4.177 -0.086 RESID 31 (V): C 176.528 176.528 176.264 0.264 RESID 31 (V): CA 62.145 62.145 61.201 0.944 RESID 31 (V): CB 32.500 32.500 32.715 -0.215 RESID 31 (V): H 7.588 7.588 7.351 0.237 RESID 32 (R): N 124.670 124.670 127.377 -2.707 RESID 32 (R): HA 4.011 4.011 4.209 -0.198 RESID 32 (R): CA 57.972 57.972 58.551 -0.579 RESID 32 (R): CB 29.575 29.575 30.154 -0.579 RESID 32 (R): H 8.511 8.511 8.685 -0.174 RESID 33 (H): HA 4.573 4.573 4.596 -0.023 RESID 33 (H): C 175.064 175.064 175.557 -0.493 RESID 33 (H): CA 56.831 56.831 55.294 1.537 RESID 33 (H): CB 29.118 29.118 29.684 -0.567 RESID 34 (G): N 109.531 109.531 108.004 1.527 RESID 34 (G): C 174.582 174.582 174.153 0.429 RESID 34 (G): CA 46.581 46.581 45.310 1.271 RESID 34 (G): H 8.471 8.471 7.616 0.855 RESID 35 (G): N 105.151 105.151 106.779 -1.628 RESID 35 (G): C 170.505 170.505 174.230 -3.725 RESID 35 (G): CA 44.577 44.577 44.072 0.505 RESID 35 (G): H 7.833 7.833 7.790 0.043 RESID 36 (I): N 119.676 119.676 125.502 -5.826 RESID 36 (I): HA 4.712 4.712 4.543 0.169 RESID 36 (I): C 174.641 174.641 175.226 -0.585 RESID 36 (I): CA 57.084 57.084 60.253 -3.169 RESID 36 (I): CB 35.732 35.732 36.135 -0.403 RESID 36 (I): H 8.350 8.350 8.027 0.323 RESID 37 (Y): N 123.307 123.307 127.813 -4.506 RESID 37 (Y): HA 5.307 5.307 4.789 0.518 RESID 37 (Y): C 176.165 176.165 176.141 0.024 RESID 37 (Y): CA 55.847 55.847 57.281 -1.434 RESID 37 (Y): CB 42.329 42.329 40.495 1.833 RESID 37 (Y): H 8.892 8.892 8.876 0.016 RESID 38 (V): N 120.580 120.580 121.451 -0.871 RESID 38 (V): HA 3.736 3.736 3.969 -0.233 RESID 38 (V): C 175.983 175.983 175.981 0.002 RESID 38 (V): CA 64.670 64.670 64.963 -0.293 RESID 38 (V): CB 31.528 31.528 31.493 0.035 RESID 38 (V): H 9.365 9.365 8.880 0.485 RESID 39 (K): N 133.297 133.297 128.023 5.274 RESID 39 (K): HA 4.385 4.385 4.497 -0.112 RESID 39 (K): C 174.520 174.520 175.263 -0.743 RESID 39 (K): CA 56.509 56.509 56.584 -0.075 RESID 39 (K): CB 34.634 34.634 35.370 -0.736 RESID 39 (K): H 9.560 9.560 8.745 0.815 RESID 40 (A): N 118.155 118.155 121.545 -3.390 RESID 40 (A): HA 4.505 4.505 4.708 -0.203 RESID 40 (A): C 174.639 174.639 175.239 -0.600 RESID 40 (A): CA 51.795 51.795 51.151 0.644 RESID 40 (A): CB 22.480 22.480 21.529 0.951 RESID 40 (A): H 7.498 7.498 7.587 -0.089 RESID 41 (V): N 121.634 121.634 122.696 -1.062 RESID 41 (V): HA 4.409 4.409 4.323 0.086 RESID 41 (V): C 175.829 175.829 175.808 0.021 RESID 41 (V): CA 61.304 61.304 60.766 0.538 RESID 41 (V): CB 32.195 32.195 33.570 -1.375 RESID 41 (V): H 8.634 8.634 8.383 0.251 RESID 42 (I): N 128.094 128.094 129.670 -1.576 RESID 42 (I): HA 4.146 4.146 4.219 -0.073 RESID 42 (I): CA 58.646 58.646 59.743 -1.097 RESID 42 (I): CB 38.005 38.005 38.488 -0.483 RESID 42 (I): H 7.944 7.944 8.579 -0.635 RESID 43 (P): HA 4.451 4.451 4.628 -0.177 RESID 43 (P): C 177.234 177.234 176.518 0.716 RESID 43 (P): CA 64.197 64.197 63.394 0.803 RESID 43 (P): CB 31.845 31.845 31.390 0.455 RESID 44 (Q): N 116.825 116.825 115.657 1.168 RESID 44 (Q): HA 3.849 3.849 3.967 -0.118 RESID 44 (Q): C 175.752 175.752 175.347 0.405 RESID 44 (Q): CA 58.132 58.132 56.810 1.322 RESID 44 (Q): CB 26.474 26.474 26.132 0.342 RESID 44 (Q): H 9.345 9.345 9.138 0.207 RESID 45 (G): N 106.186 106.186 104.940 1.246 RESID 45 (G): C 174.374 174.374 173.990 0.384 RESID 45 (G): CA 44.724 44.724 44.035 0.689 RESID 45 (G): H 7.887 7.887 7.824 0.063 RESID 46 (A): N 120.843 120.843 121.536 -0.693 RESID 46 (A): HA 4.059 4.059 4.457 -0.398 RESID 46 (A): C 180.628 180.628 179.368 1.260 RESID 46 (A): CA 55.035 55.035 54.422 0.613 RESID 46 (A): CB 18.622 18.622 18.999 -0.377 RESID 46 (A): H 8.907 8.907 8.419 0.488 RESID 47 (A): N 118.721 118.721 121.609 -2.888 RESID 47 (A): HA 4.071 4.071 4.028 0.043 RESID 47 (A): C 180.589 180.589 179.084 1.505 RESID 47 (A): CA 54.846 54.846 54.877 -0.030 RESID 47 (A): CB 18.769 18.769 18.064 0.705 RESID 47 (A): H 7.856 7.856 8.210 -0.354 RESID 48 (E): N 124.373 124.373 119.579 4.794 RESID 48 (E): HA 3.809 3.809 3.912 -0.103 RESID 48 (E): C 178.120 178.120 178.819 -0.699 RESID 48 (E): CA 59.857 59.857 59.080 0.777 RESID 48 (E): CB 29.619 29.619 29.636 -0.017 RESID 48 (E): H 9.195 9.195 8.652 0.543 RESID 49 (S): N 113.220 113.220 113.506 -0.286 RESID 49 (S): HA 4.099 4.099 4.201 -0.102 RESID 49 (S): C 175.707 175.707 176.703 -0.996 RESID 49 (S): CA 61.168 61.168 60.445 0.723 RESID 49 (S): CB 62.775 62.775 63.269 -0.494 RESID 49 (S): H 8.020 8.020 7.951 0.069 RESID 50 (D): N 120.022 120.022 121.429 -1.407 RESID 50 (D): HA 4.380 4.380 4.441 -0.061 RESID 50 (D): C 177.650 177.650 177.466 0.184 RESID 50 (D): CA 57.197 57.197 56.007 1.190 RESID 50 (D): CB 44.235 44.235 41.522 2.713 RESID 50 (D): H 7.579 7.579 7.612 -0.033 RESID 51 (G): N 102.979 102.979 106.120 -3.141 RESID 51 (G): C 175.026 175.026 175.310 -0.284 RESID 51 (G): CA 46.346 46.346 46.175 0.171 RESID 51 (G): H 7.364 7.364 8.351 -0.987 RESID 52 (R): N 117.501 117.501 119.524 -2.023 RESID 52 (R): HA 4.308 4.308 4.159 0.149 RESID 52 (R): C 175.898 175.898 176.021 -0.123 RESID 52 (R): CA 57.904 57.904 57.509 0.395 RESID 52 (R): CB 32.999 32.999 30.678 2.321 RESID 52 (R): H 7.958 7.958 7.717 0.241 RESID 53 (I): N 120.028 120.028 117.743 2.285 RESID 53 (I): HA 4.232 4.232 4.433 -0.201 RESID 53 (I): C 173.773 173.773 174.911 -1.138 RESID 53 (I): CA 61.429 61.429 60.879 0.550 RESID 53 (I): CB 39.699 39.699 38.750 0.949 RESID 53 (I): H 8.223 8.223 7.480 0.743 RESID 54 (H): N 123.681 123.681 124.629 -0.948 RESID 54 (H): HA 4.801 4.801 4.841 -0.040 RESID 54 (H): C 173.826 173.826 174.083 -0.257 RESID 54 (H): CA 54.885 54.885 54.739 0.146 RESID 54 (H): CB 33.499 33.499 33.856 -0.357 RESID 54 (H): H 9.073 9.073 9.519 -0.446 RESID 55 (K): N 120.814 120.814 120.229 0.585 RESID 55 (K): HA 3.610 3.610 4.078 -0.468 RESID 55 (K): C 177.014 177.014 177.505 -0.491 RESID 55 (K): CA 58.433 58.433 57.536 0.897 RESID 55 (K): CB 32.360 32.360 31.996 0.364 RESID 55 (K): H 8.715 8.715 8.663 0.052 RESID 56 (G): N 114.423 114.423 114.690 -0.267 RESID 56 (G): C 174.469 174.469 173.915 0.554 RESID 56 (G): CA 44.838 44.838 44.856 -0.018 RESID 56 (G): H 9.128 9.128 8.906 0.222 RESID 57 (D): N 121.735 121.735 123.503 -1.768 RESID 57 (D): HA 4.883 4.883 4.838 0.045 RESID 57 (D): C 174.808 174.808 174.742 0.066 RESID 57 (D): CA 55.827 55.827 55.428 0.399 RESID 57 (D): CB 41.055 41.055 41.759 -0.704 RESID 57 (D): H 8.033 8.033 7.699 0.334 RESID 58 (R): N 123.530 123.530 121.639 1.891 RESID 58 (R): HA 4.638 4.638 4.768 -0.130 RESID 58 (R): C 175.641 175.641 174.247 1.394 RESID 58 (R): CA 54.700 54.700 54.282 0.418 RESID 58 (R): CB 33.631 33.631 32.811 0.820 RESID 58 (R): H 9.097 9.097 7.924 1.173 RESID 59 (V): N 126.202 126.202 124.764 1.438 RESID 59 (V): HA 3.905 3.905 4.459 -0.554 RESID 59 (V): C 174.515 174.515 175.197 -0.682 RESID 59 (V): CA 62.152 62.152 61.859 0.293 RESID 59 (V): CB 31.074 31.074 32.701 -1.627 RESID 59 (V): H 8.898 8.898 8.856 0.042 RESID 60 (L): N 127.209 127.209 120.489 6.720 RESID 60 (L): HA 4.320 4.320 4.751 -0.431 RESID 60 (L): C 178.352 178.352 176.169 2.183 RESID 60 (L): CA 56.161 56.161 54.682 1.478 RESID 60 (L): CB 42.625 42.625 43.193 -0.568 RESID 60 (L): H 9.193 9.193 8.714 0.479 RESID 61 (A): N 118.965 118.965 120.359 -1.394 RESID 61 (A): HA 4.939 4.939 5.365 -0.426 RESID 61 (A): C 175.332 175.332 175.411 -0.079 RESID 61 (A): CA 52.292 52.292 50.339 1.953 RESID 61 (A): CB 22.086 22.086 22.838 -0.752 RESID 61 (A): H 7.759 7.759 7.485 0.274 RESID 62 (V): N 119.695 119.695 119.377 0.318 RESID 62 (V): HA 4.484 4.484 4.658 -0.174 RESID 62 (V): C 175.538 175.538 176.050 -0.512 RESID 62 (V): CA 60.537 60.537 61.518 -0.981 RESID 62 (V): CB 33.961 33.961 34.709 -0.748 RESID 62 (V): H 8.218 8.218 8.483 -0.265 RESID 63 (N): N 128.940 128.940 127.807 1.133 RESID 63 (N): HA 4.571 4.571 4.402 0.169 RESID 63 (N): C 175.155 175.155 175.618 -0.463 RESID 63 (N): CA 54.459 54.459 54.344 0.115 RESID 63 (N): CB 36.919 36.919 38.281 -1.362 RESID 63 (N): H 10.387 10.387 9.568 0.819 RESID 64 (G): N 103.432 103.432 102.496 0.936 RESID 64 (G): C 173.902 173.902 173.996 -0.094 RESID 64 (G): CA 45.197 45.197 45.255 -0.058 RESID 64 (G): H 9.094 9.094 8.702 0.392 RESID 65 (V): N 123.418 123.418 121.520 1.898 RESID 65 (V): HA 3.976 3.976 4.228 -0.252 RESID 65 (V): C 175.675 175.675 175.406 0.269 RESID 65 (V): CA 62.062 62.062 60.844 1.218 RESID 65 (V): CB 31.829 31.829 33.353 -1.524 RESID 65 (V): H 7.948 7.948 7.789 0.159 RESID 66 (S): N 121.122 121.122 124.216 -3.094 RESID 66 (S): HA 4.365 4.365 4.363 0.002 RESID 66 (S): C 176.402 176.402 174.197 2.205 RESID 66 (S): CA 58.310 58.310 59.300 -0.990 RESID 66 (S): CB 63.651 63.651 63.254 0.397 RESID 66 (S): H 8.671 8.671 8.781 -0.110 RESID 67 (L): N 125.351 125.351 125.693 -0.342 RESID 67 (L): HA 4.440 4.440 4.460 -0.020 RESID 67 (L): C 176.359 176.359 176.942 -0.583 RESID 67 (L): CA 53.867 53.867 54.118 -0.251 RESID 67 (L): CB 40.981 40.981 41.469 -0.488 RESID 67 (L): H 8.205 8.205 8.521 -0.316 RESID 68 (E): N 123.211 123.211 119.317 3.894 RESID 68 (E): HA 4.046 4.046 4.098 -0.052 RESID 68 (E): C 177.820 177.820 177.655 0.165 RESID 68 (E): CA 58.535 58.535 57.732 0.803 RESID 68 (E): CB 29.080 29.080 29.545 -0.465 RESID 68 (E): H 8.300 8.300 7.716 0.584 RESID 69 (G): N 115.507 115.507 111.922 3.585 RESID 69 (G): C 173.652 173.652 174.404 -0.752 RESID 69 (G): CA 45.347 45.347 45.103 0.243 RESID 69 (G): H 8.945 8.945 8.984 -0.039 RESID 70 (A): N 122.308 122.308 124.132 -1.824 RESID 70 (A): HA 4.490 4.490 4.399 0.091 RESID 70 (A): C 179.583 179.583 176.479 3.104 RESID 70 (A): CA 52.484 52.484 51.947 0.537 RESID 70 (A): CB 19.588 19.588 19.562 0.026 RESID 70 (A): H 7.882 7.882 7.408 0.474 RESID 71 (T): N 111.173 111.173 109.383 1.790 RESID 71 (T): HA 4.526 4.526 4.375 0.151 RESID 71 (T): C 174.660 174.660 175.822 -1.162 RESID 71 (T): CA 60.732 60.732 60.866 -0.134 RESID 71 (T): CB 71.196 71.196 70.707 0.489 RESID 71 (T): H 8.185 8.185 8.068 0.117 RESID 72 (H): N 121.107 121.107 120.759 0.348 RESID 72 (H): HA 4.001 4.001 4.482 -0.481 RESID 72 (H): C 176.702 176.702 177.230 -0.528 RESID 72 (H): CA 61.452 61.452 59.309 2.143 RESID 72 (H): CB 30.309 30.309 29.264 1.045 RESID 72 (H): H 9.077 9.077 8.779 0.298 RESID 73 (K): N 116.672 116.672 119.094 -2.422 RESID 73 (K): HA 3.756 3.756 3.643 0.113 RESID 73 (K): C 178.603 178.603 178.894 -0.291 RESID 73 (K): CA 60.022 60.022 60.062 -0.040 RESID 73 (K): CB 32.460 32.460 31.732 0.728 RESID 73 (K): H 8.473 8.473 7.701 0.772 RESID 74 (Q): N 116.558 116.558 117.710 -1.152 RESID 74 (Q): HA 3.932 3.932 4.073 -0.141 RESID 74 (Q): C 179.891 179.891 178.560 1.331 RESID 74 (Q): CA 58.571 58.571 58.234 0.337 RESID 74 (Q): CB 28.325 28.325 28.210 0.115 RESID 74 (Q): H 7.568 7.568 7.596 -0.028 RESID 75 (A): N 123.337 123.337 123.110 0.227 RESID 75 (A): HA 3.794 3.794 4.025 -0.231 RESID 75 (A): C 178.309 178.309 179.610 -1.301 RESID 75 (A): CA 55.668 55.668 55.221 0.447 RESID 75 (A): CB 19.368 19.368 18.328 1.040 RESID 75 (A): H 8.320 8.320 8.269 0.051 RESID 76 (V): N 118.172 118.172 118.324 -0.152 RESID 76 (V): HA 3.187 3.187 3.721 -0.534 RESID 76 (V): C 179.705 179.705 177.327 2.378 RESID 76 (V): CA 67.152 67.152 66.803 0.349 RESID 76 (V): CB 31.175 31.175 31.571 -0.396 RESID 76 (V): H 8.122 8.122 7.921 0.201 RESID 77 (C): N 116.979 116.979 118.604 -1.625 RESID 77 (C): HA 4.201 4.201 4.026 0.175 RESID 77 (C): C 177.004 177.004 177.336 -0.332 RESID 77 (C): CA 61.892 61.892 62.827 -0.935 RESID 77 (C): CB 36.543 36.543 25.517 11.026 RESID 77 (C): H 8.327 8.327 8.305 0.022 RESID 78 (T): N 117.521 117.521 116.347 1.174 RESID 78 (T): HA 3.867 3.867 3.984 -0.117 RESID 78 (T): C 176.306 176.306 176.952 -0.646 RESID 78 (T): CA 67.197 67.197 66.578 0.619 RESID 78 (T): CB 68.145 68.145 68.560 -0.415 RESID 78 (T): H 8.259 8.259 7.914 0.345 RESID 79 (L): N 119.714 119.714 123.015 -3.301 RESID 79 (L): HA 3.836 3.836 4.018 -0.182 RESID 79 (L): CA 57.950 57.950 57.820 0.130 RESID 79 (L): CB 41.628 41.628 41.395 0.233 RESID 79 (L): H 7.748 7.748 7.514 0.234 RESID 80 (R): N 119.613 119.613 118.486 1.127 RESID 80 (R): HA 4.115 4.115 3.983 0.132 RESID 80 (R): C 177.905 177.905 177.150 0.755 RESID 80 (R): CA 58.462 58.462 58.999 -0.537 RESID 80 (R): CB 30.770 30.770 30.074 0.696 RESID 80 (R): H 7.944 7.944 8.078 -0.134 RESID 81 (N): N 119.257 119.257 116.156 3.101 RESID 81 (N): HA 4.961 4.961 4.928 0.033 RESID 81 (N): C 175.030 175.030 175.066 -0.036 RESID 81 (N): CA 52.806 52.806 52.891 -0.085 RESID 81 (N): CB 37.454 37.454 40.542 -3.088 RESID 81 (N): H 7.843 7.843 7.905 -0.062 RESID 82 (T): N 109.817 109.817 114.395 -4.578 RESID 82 (T): HA 4.391 4.391 4.524 -0.133 RESID 82 (T): C 175.114 175.114 174.962 0.152 RESID 82 (T): CA 60.155 60.155 61.606 -1.451 RESID 82 (T): CB 72.327 72.327 70.208 2.119 RESID 82 (T): H 7.514 7.514 7.712 -0.198 RESID 83 (G): N 109.536 109.536 107.616 1.920 RESID 83 (G): C 173.492 173.492 174.836 -1.344 RESID 83 (G): CA 44.126 44.126 44.228 -0.102 RESID 83 (G): H 8.406 8.406 8.396 0.010 RESID 84 (Q): N 117.293 117.293 116.960 0.333 RESID 84 (Q): HA 3.968 3.968 4.310 -0.342 RESID 84 (Q): C 175.351 175.351 175.377 -0.026 RESID 84 (Q): CA 58.512 58.512 57.159 1.353 RESID 84 (Q): CB 29.023 29.023 29.416 -0.393 RESID 84 (Q): H 8.218 8.218 8.391 -0.173 RESID 85 (V): N 116.238 116.238 118.577 -2.339 RESID 85 (V): HA 4.692 4.692 4.858 -0.166 RESID 85 (V): C 175.864 175.864 175.370 0.494 RESID 85 (V): CA 61.342 61.342 60.860 0.482 RESID 85 (V): CB 33.374 33.374 34.336 -0.962 RESID 85 (V): H 7.715 7.715 7.563 0.152 RESID 86 (V): N 128.273 128.273 124.934 3.339 RESID 86 (V): HA 4.524 4.524 4.475 0.049 RESID 86 (V): C 173.320 173.320 174.511 -1.191 RESID 86 (V): CA 60.786 60.786 60.427 0.359 RESID 86 (V): CB 35.105 35.105 35.886 -0.781 RESID 86 (V): H 9.034 9.034 9.040 -0.006 RESID 87 (H): N 126.224 126.224 126.150 0.074 RESID 87 (H): HA 5.037 5.037 4.701 0.336 RESID 87 (H): C 174.442 174.442 174.158 0.284 RESID 87 (H): CA 55.758 55.758 55.472 0.286 RESID 87 (H): CB 31.501 31.501 29.823 1.678 RESID 87 (H): H 8.761 8.761 8.797 -0.036 RESID 88 (L): N 126.604 126.604 127.526 -0.922 RESID 88 (L): HA 4.969 4.969 4.791 0.178 RESID 88 (L): C 173.306 173.306 174.322 -1.016 RESID 88 (L): CA 53.649 53.649 53.406 0.243 RESID 88 (L): CB 45.288 45.288 45.284 0.004 RESID 88 (L): H 9.045 9.045 9.001 0.044 RESID 89 (L): N 124.501 124.501 124.453 0.048 RESID 89 (L): HA 4.721 4.721 4.669 0.052 RESID 89 (L): C 175.180 175.180 174.239 0.941 RESID 89 (L): CA 53.738 53.738 53.416 0.321 RESID 89 (L): CB 45.366 45.366 44.637 0.729 RESID 89 (L): H 7.977 7.977 8.572 -0.595 RESID 90 (L): N 127.520 127.520 126.254 1.266 RESID 90 (L): HA 5.289 5.289 4.981 0.308 RESID 90 (L): C 173.616 173.616 174.459 -0.843 RESID 90 (L): CA 54.155 54.155 53.587 0.568 RESID 90 (L): CB 46.020 46.020 46.253 -0.233 RESID 90 (L): H 8.896 8.896 8.658 0.238 RESID 91 (E): N 118.964 118.964 120.336 -1.372 RESID 91 (E): HA 5.086 5.086 5.074 0.012 RESID 91 (E): C 176.652 176.652 175.890 0.762 RESID 91 (E): CA 53.818 53.818 54.210 -0.392 RESID 91 (E): CB 33.906 33.906 33.641 0.265 RESID 91 (E): H 8.825 8.825 8.591 0.234 RESID 92 (K): N 128.805 128.805 125.809 2.996 RESID 92 (K): HA 4.369 4.369 4.569 -0.200 RESID 92 (K): C 178.011 178.011 176.948 1.063 RESID 92 (K): CA 56.340 56.340 57.024 -0.684 RESID 92 (K): CB 32.069 32.069 33.156 -1.087 RESID 92 (K): H 9.333 9.333 8.846 0.487 RESID 93 (G): N 117.774 117.774 107.936 9.838 RESID 93 (G): C 173.157 173.157 172.978 0.179 RESID 93 (G): CA 45.175 45.175 43.212 1.963 RESID 93 (G): H 9.735 9.735 8.656 1.079 RESID 94 (Q): N 116.912 116.912 119.623 -2.711 RESID 94 (Q): HA 4.264 4.264 4.164 0.100 RESID 94 (Q): C 175.955 175.955 175.436 0.519 RESID 94 (Q): CA 55.501 55.501 56.923 -1.422 RESID 94 (Q): CB 29.718 29.718 28.580 1.138 RESID 94 (Q): H 8.243 8.243 8.666 -0.423 RESID 95 (S): N 118.157 118.157 121.442 -3.285 RESID 95 (S): HA 4.662 4.662 4.941 -0.279 RESID 95 (S): CA 56.615 56.615 55.516 1.099 RESID 95 (S): CB 63.203 63.203 64.626 -1.423 RESID 95 (S): H 8.396 8.396 8.361 0.035 RESID 96 (P): HA 4.477 4.477 4.399 0.078 RESID 96 (P): C 176.303 176.303 176.188 0.115 RESID 96 (P): CA 63.514 63.514 64.599 -1.085 RESID 96 (P): CB 31.929 31.929 32.057 -0.128 N HA C CA CB H RESID 3 (K): -0.305 -0.008 ----- -0.703 -0.554 -0.194 RESID 4 (P): ----- -0.413 -0.047 0.280 0.181 ----- RESID 5 (G): 0.804 ----- 0.125 0.199 ----- 0.383 RESID 6 (D): 0.468 -0.188 0.505 0.598 -1.395 0.392 RESID 7 (I): -0.109 0.668 1.008 -0.730 -1.199 -0.171 RESID 8 (F): 0.403 0.038 -2.020 0.359 -0.232 0.763 RESID 9 (E): -1.784 0.478 0.257 -1.069 1.373 0.043 RESID 10 (V): -3.284 -0.193 -0.796 0.257 1.547 -0.396 RESID 11 (E): -0.248 -0.069 -0.531 0.217 0.410 -0.733 RESID 12 (L): -0.554 -0.013 -0.520 -0.455 2.125 0.126 RESID 13 (A): -1.572 -0.163 1.685 -0.996 -2.705 0.049 RESID 14 (K): -1.364 -0.729 0.009 1.966 -0.879 -0.074 RESID 15 (N): 2.564 0.166 ----- 0.073 0.737 0.045 RESID 16 (D): ----- -0.396 0.043 1.181 -0.528 ----- RESID 17 (N): -10.196 -0.454 0.591 0.768 -0.602 0.389 RESID 18 (S): -4.168 0.121 ----- -0.244 -0.712 -0.153 RESID 19 (L): 4.080 -0.128 -0.567 0.085 0.805 0.526 RESID 20 (G): -0.322 ----- 2.244 1.821 ----- 0.262 RESID 21 (I): -2.124 -0.285 0.882 0.181 0.784 -0.094 RESID 22 (C): 2.761 0.381 3.132 -5.840 3.694 0.006 RESID 23 (V): 2.239 0.094 -0.410 -0.308 0.318 0.689 RESID 24 (T): 0.384 -0.133 -1.534 -0.349 -0.764 0.325 RESID 25 (G): 1.318 ----- 1.489 -0.680 ----- -0.199 RESID 26 (G): -2.958 ----- 1.502 -2.100 ----- -0.743 RESID 27 (V): -2.698 0.210 -0.589 1.522 1.614 0.001 RESID 28 (N): 1.031 0.366 0.643 -0.406 0.568 0.634 RESID 29 (T): -2.164 0.116 ----- 1.631 0.949 -0.263 RESID 30 (S): -1.823 0.314 0.895 -1.495 0.465 -0.194 RESID 31 (V): 3.161 -0.086 0.264 0.944 -0.215 0.237 RESID 32 (R): -2.707 -0.198 ----- -0.579 -0.579 -0.174 RESID 33 (H): ----- -0.023 -0.493 1.537 -0.567 ----- RESID 34 (G): 1.527 ----- 0.429 1.271 ----- 0.855 RESID 35 (G): -1.628 ----- -3.725 0.505 ----- 0.043 RESID 36 (I): -5.826 0.169 -0.585 -3.169 -0.403 0.323 RESID 37 (Y): -4.506 0.518 0.024 -1.434 1.833 0.016 RESID 38 (V): -0.871 -0.233 0.002 -0.293 0.035 0.485 RESID 39 (K): 5.274 -0.112 -0.743 -0.075 -0.736 0.815 RESID 40 (A): -3.390 -0.203 -0.600 0.644 0.951 -0.089 RESID 41 (V): -1.062 0.086 0.021 0.538 -1.375 0.251 RESID 42 (I): -1.576 -0.073 ----- -1.097 -0.483 -0.635 RESID 43 (P): ----- -0.177 0.716 0.803 0.455 ----- RESID 44 (Q): 1.168 -0.118 0.405 1.322 0.342 0.207 RESID 45 (G): 1.246 ----- 0.384 0.689 ----- 0.063 RESID 46 (A): -0.693 -0.398 1.260 0.613 -0.377 0.488 RESID 47 (A): -2.888 0.043 1.505 -0.030 0.705 -0.354 RESID 48 (E): 4.794 -0.103 -0.699 0.777 -0.017 0.543 RESID 49 (S): -0.286 -0.102 -0.996 0.723 -0.494 0.069 RESID 50 (D): -1.407 -0.061 0.184 1.190 2.713 -0.033 RESID 51 (G): -3.141 ----- -0.284 0.171 ----- -0.987 RESID 52 (R): -2.023 0.149 -0.123 0.395 2.321 0.241 RESID 53 (I): 2.285 -0.201 -1.138 0.550 0.949 0.743 RESID 54 (H): -0.948 -0.040 -0.257 0.146 -0.357 -0.446 RESID 55 (K): 0.585 -0.468 -0.491 0.897 0.364 0.052 RESID 56 (G): -0.267 ----- 0.554 -0.018 ----- 0.222 RESID 57 (D): -1.768 0.045 0.066 0.399 -0.704 0.334 RESID 58 (R): 1.891 -0.130 1.394 0.418 0.820 1.173 RESID 59 (V): 1.438 -0.554 -0.682 0.293 -1.627 0.042 RESID 60 (L): 6.720 -0.431 2.183 1.478 -0.568 0.479 RESID 61 (A): -1.394 -0.426 -0.079 1.953 -0.752 0.274 RESID 62 (V): 0.318 -0.174 -0.512 -0.981 -0.748 -0.265 RESID 63 (N): 1.133 0.169 -0.463 0.115 -1.362 0.819 RESID 64 (G): 0.936 ----- -0.094 -0.058 ----- 0.392 RESID 65 (V): 1.898 -0.252 0.269 1.218 -1.524 0.159 RESID 66 (S): -3.094 0.002 2.205 -0.990 0.397 -0.110 RESID 67 (L): -0.342 -0.020 -0.583 -0.251 -0.488 -0.316 RESID 68 (E): 3.894 -0.052 0.165 0.803 -0.465 0.584 RESID 69 (G): 3.585 ----- -0.752 0.243 ----- -0.039 RESID 70 (A): -1.824 0.091 3.104 0.537 0.026 0.474 RESID 71 (T): 1.790 0.151 -1.162 -0.134 0.489 0.117 RESID 72 (H): 0.348 -0.481 -0.528 2.143 1.045 0.298 RESID 73 (K): -2.422 0.113 -0.291 -0.040 0.728 0.772 RESID 74 (Q): -1.152 -0.141 1.331 0.337 0.115 -0.028 RESID 75 (A): 0.227 -0.231 -1.301 0.447 1.040 0.051 RESID 76 (V): -0.152 -0.534 2.378 0.349 -0.396 0.201 RESID 77 (C): -1.625 0.175 -0.332 -0.935 11.026 0.022 RESID 78 (T): 1.174 -0.117 -0.646 0.619 -0.415 0.345 RESID 79 (L): -3.301 -0.182 ----- 0.130 0.233 0.234 RESID 80 (R): 1.127 0.132 0.755 -0.537 0.696 -0.134 RESID 81 (N): 3.101 0.033 -0.036 -0.085 -3.088 -0.062 RESID 82 (T): -4.578 -0.133 0.152 -1.451 2.119 -0.198 RESID 83 (G): 1.920 ----- -1.344 -0.102 ----- 0.010 RESID 84 (Q): 0.333 -0.342 -0.026 1.353 -0.393 -0.173 RESID 85 (V): -2.339 -0.166 0.494 0.482 -0.962 0.152 RESID 86 (V): 3.339 0.049 -1.191 0.359 -0.781 -0.006 RESID 87 (H): 0.074 0.336 0.284 0.286 1.678 -0.036 RESID 88 (L): -0.922 0.178 -1.016 0.243 0.004 0.044 RESID 89 (L): 0.048 0.052 0.941 0.321 0.729 -0.595 RESID 90 (L): 1.266 0.308 -0.843 0.568 -0.233 0.238 RESID 91 (E): -1.372 0.012 0.762 -0.392 0.265 0.234 RESID 92 (K): 2.996 -0.200 1.063 -0.684 -1.087 0.487 RESID 93 (G): 9.838 ----- 0.179 1.963 ----- 1.079 RESID 94 (Q): -2.711 0.100 0.519 -1.422 1.138 -0.423 RESID 95 (S): -3.285 -0.279 ----- 1.099 -1.423 0.035 RESID 96 (P): ----- 0.078 0.115 -1.085 -0.128 ----- DATA CS_STAT_INFO N RMS: 2.794 ppm Count: 89 Average Difference: 0.176 +/- 2.804 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 108 Average Difference: -0.012 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 87 Average Difference: -0.110 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 95 Average Difference: -0.129 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 1.654 ppm Count: 82 Average Difference: -0.206 +/- 1.652 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 89 Average Difference: -0.124 +/- 0.397 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.495 -0.023 RESID 2 (P): C 175.867 175.867 176.496 -0.629 RESID 2 (P): CA 62.840 62.840 62.304 0.536 RESID 2 (P): CB 32.313 32.313 32.547 -0.234 RESID 3 (K): N 124.698 124.698 120.585 4.113 RESID 3 (K): HA 4.607 4.607 4.492 0.115 RESID 3 (K): CA 53.607 53.607 54.199 -0.592 RESID 3 (K): CB 31.587 31.587 32.391 -0.804 RESID 3 (K): H 8.933 8.933 8.282 0.651 RESID 4 (P): HA 3.941 3.941 4.267 -0.326 RESID 4 (P): C 177.504 177.504 177.473 0.031 RESID 4 (P): CA 64.512 64.512 63.951 0.561 RESID 4 (P): CB 31.670 31.670 30.943 0.727 RESID 5 (G): N 113.652 113.652 113.177 0.475 RESID 5 (G): C 174.146 174.146 173.670 0.476 RESID 5 (G): CA 45.072 45.072 44.838 0.234 RESID 5 (G): H 9.014 9.014 8.171 0.843 RESID 6 (D): N 121.766 121.766 120.670 1.096 RESID 6 (D): HA 4.671 4.671 4.868 -0.197 RESID 6 (D): C 175.762 175.762 175.128 0.634 RESID 6 (D): CA 54.899 54.899 52.978 1.921 RESID 6 (D): CB 41.406 41.406 42.910 -1.504 RESID 6 (D): H 8.489 8.489 7.972 0.517 RESID 7 (I): N 121.794 121.794 123.328 -1.534 RESID 7 (I): HA 5.333 5.333 4.814 0.519 RESID 7 (I): C 176.854 176.854 175.572 1.282 RESID 7 (I): CA 59.632 59.632 60.039 -0.408 RESID 7 (I): CB 38.215 38.215 39.781 -1.565 RESID 7 (I): H 8.368 8.368 8.347 0.021 RESID 8 (F): N 125.873 125.873 123.940 1.933 RESID 8 (F): HA 5.064 5.064 4.988 0.076 RESID 8 (F): C 171.167 171.167 173.335 -2.168 RESID 8 (F): CA 55.550 55.550 55.481 0.069 RESID 8 (F): CB 41.333 41.333 41.362 -0.029 RESID 8 (F): H 9.498 9.498 8.379 1.119 RESID 9 (E): N 119.065 119.065 120.880 -1.815 RESID 9 (E): HA 5.215 5.215 5.171 0.044 RESID 9 (E): C 176.019 176.019 176.001 0.018 RESID 9 (E): CA 53.989 53.989 55.260 -1.271 RESID 9 (E): CB 33.411 33.411 31.282 2.129 RESID 9 (E): H 8.502 8.502 8.646 -0.144 RESID 10 (V): N 120.078 120.078 122.472 -2.394 RESID 10 (V): HA 4.135 4.135 4.474 -0.339 RESID 10 (V): C 173.177 173.177 174.599 -1.422 RESID 10 (V): CA 61.113 61.113 60.907 0.206 RESID 10 (V): CB 36.781 36.781 34.755 2.026 RESID 10 (V): H 8.581 8.581 9.070 -0.489 RESID 11 (E): N 126.482 126.482 127.432 -0.950 RESID 11 (E): HA 4.999 4.999 5.206 -0.207 RESID 11 (E): C 174.618 174.618 174.879 -0.261 RESID 11 (E): CA 54.814 54.814 54.556 0.258 RESID 11 (E): CB 31.008 31.008 30.765 0.242 RESID 11 (E): H 7.810 7.810 8.513 -0.703 RESID 12 (L): N 126.093 126.093 126.216 -0.123 RESID 12 (L): HA 4.654 4.654 4.665 -0.011 RESID 12 (L): C 174.013 174.013 174.855 -0.842 RESID 12 (L): CA 53.174 53.174 53.430 -0.256 RESID 12 (L): CB 45.866 45.866 43.708 2.158 RESID 12 (L): H 8.888 8.888 8.578 0.310 RESID 13 (A): N 126.137 126.137 128.499 -2.362 RESID 13 (A): HA 5.101 5.101 4.925 0.176 RESID 13 (A): C 177.290 177.290 177.316 -0.026 RESID 13 (A): CA 49.883 49.883 50.740 -0.857 RESID 13 (A): CB 19.409 19.409 20.900 -1.491 RESID 13 (A): H 8.494 8.494 8.553 -0.059 RESID 14 (K): N 120.270 120.270 121.591 -1.321 RESID 14 (K): HA 3.798 3.798 4.528 -0.730 RESID 14 (K): C 176.313 176.313 176.492 -0.179 RESID 14 (K): CA 57.798 57.798 56.249 1.549 RESID 14 (K): CB 33.913 33.913 31.643 2.270 RESID 14 (K): H 8.486 8.486 8.282 0.204 RESID 15 (N): N 117.746 117.746 118.107 -0.361 RESID 15 (N): HA 4.824 4.824 4.604 0.220 RESID 15 (N): CA 52.779 52.779 55.690 -2.911 RESID 15 (N): CB 40.122 40.122 38.681 1.441 RESID 15 (N): H 8.139 8.139 8.125 0.014 RESID 16 (D): HA 4.301 4.301 4.453 -0.152 RESID 16 (D): C 175.367 175.367 176.167 -0.800 RESID 16 (D): CA 55.452 55.452 56.184 -0.733 RESID 16 (D): CB 39.456 39.456 41.428 -1.972 RESID 17 (N): N 111.793 111.793 113.466 -1.673 RESID 17 (N): HA 4.380 4.380 4.822 -0.443 RESID 17 (N): C 174.599 174.599 173.788 0.811 RESID 17 (N): CA 53.793 53.793 52.425 1.369 RESID 17 (N): CB 38.716 38.716 40.469 -1.753 RESID 17 (N): H 8.698 8.698 8.171 0.527 RESID 18 (S): N 112.321 112.321 115.337 -3.016 RESID 18 (S): HA 4.827 4.827 4.327 0.500 RESID 18 (S): CA 56.795 56.795 58.481 -1.686 RESID 18 (S): CB 64.855 64.855 64.228 0.627 RESID 18 (S): H 7.989 7.989 8.371 -0.383 RESID 19 (L): N 127.097 127.097 122.468 4.629 RESID 19 (L): HA 4.166 4.166 4.131 0.035 RESID 19 (L): C 177.329 177.329 177.411 -0.082 RESID 19 (L): CA 56.513 56.513 57.652 -1.139 RESID 19 (L): CB 43.319 43.319 41.917 1.402 RESID 19 (L): H 9.247 9.247 8.440 0.807 RESID 20 (G): N 104.340 104.340 105.099 -0.759 RESID 20 (G): C 175.984 175.984 173.207 2.777 RESID 20 (G): CA 46.799 46.799 45.453 1.346 RESID 20 (G): H 8.664 8.664 8.692 -0.028 RESID 21 (I): N 115.279 115.279 117.357 -2.078 RESID 21 (I): HA 4.996 4.996 5.094 -0.098 RESID 21 (I): C 175.972 175.972 174.648 1.324 RESID 21 (I): CA 59.781 59.781 59.312 0.469 RESID 21 (I): CB 42.622 42.622 42.849 -0.227 RESID 21 (I): H 7.614 7.614 7.573 0.041 RESID 22 (C): N 122.210 122.210 119.530 2.680 RESID 22 (C): HA 5.271 5.271 5.095 0.176 RESID 22 (C): C 175.904 175.904 172.940 2.964 RESID 22 (C): CA 51.945 51.945 57.551 -5.606 RESID 22 (C): CB 35.192 35.192 31.005 4.187 RESID 22 (C): H 8.506 8.506 8.433 0.073 RESID 23 (V): N 117.739 117.739 115.387 2.352 RESID 23 (V): HA 5.467 5.467 5.378 0.089 RESID 23 (V): C 173.821 173.821 174.126 -0.305 RESID 23 (V): CA 59.820 59.820 60.083 -0.263 RESID 23 (V): CB 35.755 35.755 35.567 0.188 RESID 23 (V): H 9.203 9.203 8.500 0.703 RESID 24 (T): N 114.753 114.753 114.177 0.576 RESID 24 (T): HA 4.649 4.649 4.691 -0.042 RESID 24 (T): C 171.786 171.786 173.209 -1.423 RESID 24 (T): CA 59.529 59.529 59.475 0.054 RESID 24 (T): CB 70.563 70.563 70.446 0.117 RESID 24 (T): H 9.237 9.237 8.518 0.719 RESID 25 (G): N 111.927 111.927 109.843 2.084 RESID 25 (G): C 174.099 174.099 172.896 1.203 RESID 25 (G): CA 44.612 44.612 44.565 0.048 RESID 25 (G): H 8.291 8.291 8.133 0.158 RESID 26 (G): N 107.140 107.140 107.796 -0.656 RESID 26 (G): C 176.180 176.180 175.716 0.464 RESID 26 (G): CA 43.803 43.803 45.200 -1.397 RESID 26 (G): H 7.545 7.545 7.788 -0.243 RESID 27 (V): N 116.837 116.837 120.898 -4.061 RESID 27 (V): HA 4.126 4.126 4.026 0.100 RESID 27 (V): C 175.764 175.764 175.408 0.356 RESID 27 (V): CA 63.795 63.795 63.150 0.645 RESID 27 (V): CB 31.983 31.983 30.960 1.023 RESID 27 (V): H 8.091 8.091 8.497 -0.406 RESID 28 (N): N 117.997 117.997 115.681 2.316 RESID 28 (N): HA 4.809 4.809 4.502 0.307 RESID 28 (N): C 174.860 174.860 174.454 0.406 RESID 28 (N): CA 53.455 53.455 53.900 -0.445 RESID 28 (N): CB 37.747 37.747 36.604 1.143 RESID 28 (N): H 8.795 8.795 8.188 0.607 RESID 29 (T): N 111.381 111.381 113.869 -2.488 RESID 29 (T): HA 4.689 4.689 4.503 0.186 RESID 29 (T): CA 61.526 61.526 60.942 0.584 RESID 29 (T): CB 70.889 70.889 69.716 1.173 RESID 29 (T): H 7.858 7.858 8.164 -0.306 RESID 30 (S): N 114.070 114.070 115.422 -1.352 RESID 30 (S): HA 4.535 4.535 4.165 0.370 RESID 30 (S): C 174.879 174.879 174.257 0.622 RESID 30 (S): CA 58.380 58.380 59.957 -1.577 RESID 30 (S): CB 63.532 63.532 63.074 0.458 RESID 30 (S): H 8.433 8.433 8.620 -0.187 RESID 31 (V): N 118.337 118.337 115.825 2.512 RESID 31 (V): HA 4.091 4.091 4.136 -0.045 RESID 31 (V): C 176.528 176.528 176.184 0.344 RESID 31 (V): CA 62.145 62.145 61.093 1.052 RESID 31 (V): CB 32.500 32.500 32.280 0.220 RESID 31 (V): H 7.588 7.588 7.343 0.245 RESID 32 (R): N 124.670 124.670 127.653 -2.983 RESID 32 (R): HA 4.011 4.011 4.012 -0.001 RESID 32 (R): CA 57.972 57.972 58.452 -0.480 RESID 32 (R): CB 29.575 29.575 30.249 -0.674 RESID 32 (R): H 8.511 8.511 8.712 -0.201 RESID 33 (H): HA 4.573 4.573 4.560 0.013 RESID 33 (H): C 175.064 175.064 175.631 -0.567 RESID 33 (H): CA 56.831 56.831 56.252 0.579 RESID 33 (H): CB 29.118 29.118 29.522 -0.404 RESID 34 (G): N 109.531 109.531 108.271 1.260 RESID 34 (G): C 174.582 174.582 174.726 -0.144 RESID 34 (G): CA 46.581 46.581 45.334 1.247 RESID 34 (G): H 8.471 8.471 7.566 0.905 RESID 35 (G): N 105.151 105.151 107.492 -2.341 RESID 35 (G): C 170.505 170.505 174.046 -3.541 RESID 35 (G): CA 44.577 44.577 44.281 0.296 RESID 35 (G): H 7.833 7.833 7.873 -0.040 RESID 36 (I): N 119.676 119.676 123.544 -3.868 RESID 36 (I): HA 4.712 4.712 4.725 -0.013 RESID 36 (I): C 174.641 174.641 175.286 -0.645 RESID 36 (I): CA 57.084 57.084 59.952 -2.868 RESID 36 (I): CB 35.732 35.732 36.818 -1.086 RESID 36 (I): H 8.350 8.350 8.093 0.257 RESID 37 (Y): N 123.307 123.307 127.999 -4.692 RESID 37 (Y): HA 5.307 5.307 5.237 0.070 RESID 37 (Y): C 176.165 176.165 176.412 -0.247 RESID 37 (Y): CA 55.847 55.847 56.782 -0.935 RESID 37 (Y): CB 42.329 42.329 40.154 2.175 RESID 37 (Y): H 8.892 8.892 8.970 -0.078 RESID 38 (V): N 120.580 120.580 122.195 -1.615 RESID 38 (V): HA 3.736 3.736 4.017 -0.281 RESID 38 (V): C 175.983 175.983 176.438 -0.455 RESID 38 (V): CA 64.670 64.670 64.684 -0.014 RESID 38 (V): CB 31.528 31.528 31.444 0.084 RESID 38 (V): H 9.365 9.365 8.962 0.403 RESID 39 (K): N 133.297 133.297 130.238 3.059 RESID 39 (K): HA 4.385 4.385 4.513 -0.128 RESID 39 (K): C 174.520 174.520 175.296 -0.776 RESID 39 (K): CA 56.509 56.509 55.870 0.639 RESID 39 (K): CB 34.634 34.634 34.837 -0.203 RESID 39 (K): H 9.560 9.560 8.985 0.575 RESID 40 (A): N 118.155 118.155 120.959 -2.804 RESID 40 (A): HA 4.505 4.505 4.731 -0.226 RESID 40 (A): C 174.639 174.639 174.951 -0.312 RESID 40 (A): CA 51.795 51.795 51.377 0.418 RESID 40 (A): CB 22.480 22.480 21.975 0.505 RESID 40 (A): H 7.498 7.498 7.491 0.007 RESID 41 (V): N 121.634 121.634 119.833 1.801 RESID 41 (V): HA 4.409 4.409 4.718 -0.309 RESID 41 (V): C 175.829 175.829 175.177 0.652 RESID 41 (V): CA 61.304 61.304 60.028 1.276 RESID 41 (V): CB 32.195 32.195 35.642 -3.447 RESID 41 (V): H 8.634 8.634 8.341 0.293 RESID 42 (I): N 128.094 128.094 126.197 1.897 RESID 42 (I): HA 4.146 4.146 4.366 -0.220 RESID 42 (I): CA 58.646 58.646 58.130 0.515 RESID 42 (I): CB 38.005 38.005 37.569 0.436 RESID 42 (I): H 7.944 7.944 8.483 -0.539 RESID 43 (P): HA 4.451 4.451 4.464 -0.013 RESID 43 (P): C 177.234 177.234 176.614 0.620 RESID 43 (P): CA 64.197 64.197 63.319 0.878 RESID 43 (P): CB 31.845 31.845 31.220 0.625 RESID 44 (Q): N 116.825 116.825 116.570 0.255 RESID 44 (Q): HA 3.849 3.849 3.867 -0.018 RESID 44 (Q): C 175.752 175.752 175.316 0.436 RESID 44 (Q): CA 58.132 58.132 56.885 1.247 RESID 44 (Q): CB 26.474 26.474 26.047 0.427 RESID 44 (Q): H 9.345 9.345 9.489 -0.144 RESID 45 (G): N 106.186 106.186 105.322 0.864 RESID 45 (G): C 174.374 174.374 173.998 0.376 RESID 45 (G): CA 44.724 44.724 44.099 0.625 RESID 45 (G): H 7.887 7.887 8.020 -0.133 RESID 46 (A): N 120.843 120.843 123.088 -2.245 RESID 46 (A): HA 4.059 4.059 3.976 0.083 RESID 46 (A): C 180.628 180.628 179.326 1.302 RESID 46 (A): CA 55.035 55.035 55.428 -0.393 RESID 46 (A): CB 18.622 18.622 18.799 -0.176 RESID 46 (A): H 8.907 8.907 8.028 0.879 RESID 47 (A): N 118.721 118.721 120.896 -2.175 RESID 47 (A): HA 4.071 4.071 3.927 0.144 RESID 47 (A): C 180.589 180.589 179.504 1.085 RESID 47 (A): CA 54.846 54.846 55.337 -0.491 RESID 47 (A): CB 18.769 18.769 17.838 0.931 RESID 47 (A): H 7.856 7.856 8.073 -0.217 RESID 48 (E): N 124.373 124.373 119.127 5.246 RESID 48 (E): HA 3.809 3.809 4.046 -0.237 RESID 48 (E): C 178.120 178.120 179.013 -0.893 RESID 48 (E): CA 59.857 59.857 58.927 0.930 RESID 48 (E): CB 29.619 29.619 29.563 0.056 RESID 48 (E): H 9.195 9.195 8.605 0.590 RESID 49 (S): N 113.220 113.220 114.482 -1.262 RESID 49 (S): HA 4.099 4.099 4.177 -0.078 RESID 49 (S): C 175.707 175.707 176.468 -0.761 RESID 49 (S): CA 61.168 61.168 60.819 0.349 RESID 49 (S): CB 62.775 62.775 63.309 -0.534 RESID 49 (S): H 8.020 8.020 8.286 -0.266 RESID 50 (D): N 120.022 120.022 119.724 0.298 RESID 50 (D): HA 4.380 4.380 4.509 -0.129 RESID 50 (D): C 177.650 177.650 177.225 0.425 RESID 50 (D): CA 57.197 57.197 55.588 1.609 RESID 50 (D): CB 44.235 44.235 41.438 2.797 RESID 50 (D): H 7.579 7.579 7.905 -0.326 RESID 51 (G): N 102.979 102.979 106.421 -3.442 RESID 51 (G): C 175.026 175.026 175.239 -0.213 RESID 51 (G): CA 46.346 46.346 45.788 0.558 RESID 51 (G): H 7.364 7.364 8.196 -0.832 RESID 52 (R): N 117.501 117.501 120.159 -2.658 RESID 52 (R): HA 4.308 4.308 4.292 0.016 RESID 52 (R): C 175.898 175.898 176.653 -0.755 RESID 52 (R): CA 57.904 57.904 57.150 0.754 RESID 52 (R): CB 32.999 32.999 30.630 2.369 RESID 52 (R): H 7.958 7.958 8.210 -0.252 RESID 53 (I): N 120.028 120.028 117.952 2.076 RESID 53 (I): HA 4.232 4.232 4.372 -0.140 RESID 53 (I): C 173.773 173.773 174.705 -0.932 RESID 53 (I): CA 61.429 61.429 60.373 1.056 RESID 53 (I): CB 39.699 39.699 39.536 0.163 RESID 53 (I): H 8.223 8.223 7.514 0.709 RESID 54 (H): N 123.681 123.681 119.013 4.668 RESID 54 (H): HA 4.801 4.801 4.810 -0.009 RESID 54 (H): C 173.826 173.826 173.430 0.396 RESID 54 (H): CA 54.885 54.885 53.970 0.915 RESID 54 (H): CB 33.499 33.499 32.053 1.446 RESID 54 (H): H 9.073 9.073 7.727 1.346 RESID 55 (K): N 120.814 120.814 121.671 -0.857 RESID 55 (K): HA 3.610 3.610 3.947 -0.337 RESID 55 (K): C 177.014 177.014 177.380 -0.366 RESID 55 (K): CA 58.433 58.433 57.459 0.974 RESID 55 (K): CB 32.360 32.360 32.358 0.002 RESID 55 (K): H 8.715 8.715 8.811 -0.096 RESID 56 (G): N 114.423 114.423 115.185 -0.762 RESID 56 (G): C 174.469 174.469 173.965 0.504 RESID 56 (G): CA 44.838 44.838 45.562 -0.723 RESID 56 (G): H 9.128 9.128 8.907 0.221 RESID 57 (D): N 121.735 121.735 121.586 0.149 RESID 57 (D): HA 4.883 4.883 4.761 0.122 RESID 57 (D): C 174.808 174.808 174.532 0.276 RESID 57 (D): CA 55.827 55.827 53.765 2.062 RESID 57 (D): CB 41.055 41.055 41.940 -0.885 RESID 57 (D): H 8.033 8.033 7.505 0.528 RESID 58 (R): N 123.530 123.530 123.153 0.377 RESID 58 (R): HA 4.638 4.638 4.077 0.561 RESID 58 (R): C 175.641 175.641 174.548 1.093 RESID 58 (R): CA 54.700 54.700 55.166 -0.466 RESID 58 (R): CB 33.631 33.631 30.879 2.752 RESID 58 (R): H 9.097 9.097 8.479 0.618 RESID 59 (V): N 126.202 126.202 124.855 1.347 RESID 59 (V): HA 3.905 3.905 4.302 -0.397 RESID 59 (V): C 174.515 174.515 175.329 -0.814 RESID 59 (V): CA 62.152 62.152 61.591 0.561 RESID 59 (V): CB 31.074 31.074 33.236 -2.162 RESID 59 (V): H 8.898 8.898 8.894 0.004 RESID 60 (L): N 127.209 127.209 121.366 5.843 RESID 60 (L): HA 4.320 4.320 4.782 -0.462 RESID 60 (L): C 178.352 178.352 176.342 2.010 RESID 60 (L): CA 56.161 56.161 55.014 1.147 RESID 60 (L): CB 42.625 42.625 43.099 -0.474 RESID 60 (L): H 9.193 9.193 8.617 0.576 RESID 61 (A): N 118.965 118.965 120.088 -1.123 RESID 61 (A): HA 4.939 4.939 5.136 -0.197 RESID 61 (A): C 175.332 175.332 175.437 -0.105 RESID 61 (A): CA 52.292 52.292 50.439 1.853 RESID 61 (A): CB 22.086 22.086 22.689 -0.603 RESID 61 (A): H 7.759 7.759 7.419 0.340 RESID 62 (V): N 119.695 119.695 118.995 0.700 RESID 62 (V): HA 4.484 4.484 4.378 0.106 RESID 62 (V): C 175.538 175.538 175.923 -0.385 RESID 62 (V): CA 60.537 60.537 61.548 -1.011 RESID 62 (V): CB 33.961 33.961 34.347 -0.386 RESID 62 (V): H 8.218 8.218 8.293 -0.075 RESID 63 (N): N 128.940 128.940 128.143 0.797 RESID 63 (N): HA 4.571 4.571 4.487 0.084 RESID 63 (N): C 175.155 175.155 175.422 -0.267 RESID 63 (N): CA 54.459 54.459 54.368 0.091 RESID 63 (N): CB 36.919 36.919 38.050 -1.131 RESID 63 (N): H 10.387 10.387 9.570 0.817 RESID 64 (G): N 103.432 103.432 102.038 1.394 RESID 64 (G): C 173.902 173.902 174.119 -0.217 RESID 64 (G): CA 45.197 45.197 45.088 0.109 RESID 64 (G): H 9.094 9.094 8.644 0.450 RESID 65 (V): N 123.418 123.418 122.375 1.043 RESID 65 (V): HA 3.976 3.976 4.203 -0.227 RESID 65 (V): C 175.675 175.675 175.384 0.291 RESID 65 (V): CA 62.062 62.062 61.196 0.866 RESID 65 (V): CB 31.829 31.829 32.740 -0.911 RESID 65 (V): H 7.948 7.948 7.861 0.087 RESID 66 (S): N 121.122 121.122 124.464 -3.342 RESID 66 (S): HA 4.365 4.365 4.459 -0.094 RESID 66 (S): C 176.402 176.402 174.471 1.931 RESID 66 (S): CA 58.310 58.310 58.721 -0.411 RESID 66 (S): CB 63.651 63.651 63.064 0.587 RESID 66 (S): H 8.671 8.671 8.760 -0.089 RESID 67 (L): N 125.351 125.351 124.763 0.588 RESID 67 (L): HA 4.440 4.440 4.367 0.073 RESID 67 (L): C 176.359 176.359 177.102 -0.743 RESID 67 (L): CA 53.867 53.867 54.841 -0.974 RESID 67 (L): CB 40.981 40.981 41.637 -0.656 RESID 67 (L): H 8.205 8.205 7.957 0.248 RESID 68 (E): N 123.211 123.211 117.860 5.351 RESID 68 (E): HA 4.046 4.046 4.104 -0.058 RESID 68 (E): C 177.820 177.820 177.400 0.420 RESID 68 (E): CA 58.535 58.535 56.916 1.619 RESID 68 (E): CB 29.080 29.080 29.391 -0.311 RESID 68 (E): H 8.300 8.300 7.838 0.462 RESID 69 (G): N 115.507 115.507 112.109 3.398 RESID 69 (G): C 173.652 173.652 174.341 -0.689 RESID 69 (G): CA 45.347 45.347 44.946 0.401 RESID 69 (G): H 8.945 8.945 9.127 -0.182 RESID 70 (A): N 122.308 122.308 124.704 -2.396 RESID 70 (A): HA 4.490 4.490 4.458 0.032 RESID 70 (A): C 179.583 179.583 176.498 3.085 RESID 70 (A): CA 52.484 52.484 51.904 0.581 RESID 70 (A): CB 19.588 19.588 19.904 -0.316 RESID 70 (A): H 7.882 7.882 7.553 0.329 RESID 71 (T): N 111.173 111.173 111.403 -0.230 RESID 71 (T): HA 4.526 4.526 4.430 0.096 RESID 71 (T): C 174.660 174.660 175.862 -1.202 RESID 71 (T): CA 60.732 60.732 60.598 0.134 RESID 71 (T): CB 71.196 71.196 70.781 0.415 RESID 71 (T): H 8.185 8.185 7.928 0.257 RESID 72 (H): N 121.107 121.107 119.882 1.225 RESID 72 (H): HA 4.001 4.001 4.355 -0.354 RESID 72 (H): C 176.702 176.702 177.244 -0.542 RESID 72 (H): CA 61.452 61.452 59.564 1.888 RESID 72 (H): CB 30.309 30.309 29.425 0.884 RESID 72 (H): H 9.077 9.077 8.911 0.166 RESID 73 (K): N 116.672 116.672 117.510 -0.838 RESID 73 (K): HA 3.756 3.756 3.791 -0.035 RESID 73 (K): C 178.603 178.603 178.875 -0.272 RESID 73 (K): CA 60.022 60.022 59.083 0.939 RESID 73 (K): CB 32.460 32.460 31.293 1.167 RESID 73 (K): H 8.473 8.473 7.369 1.104 RESID 74 (Q): N 116.558 116.558 119.622 -3.064 RESID 74 (Q): HA 3.932 3.932 3.997 -0.065 RESID 74 (Q): C 179.891 179.891 178.428 1.463 RESID 74 (Q): CA 58.571 58.571 58.944 -0.373 RESID 74 (Q): CB 28.325 28.325 28.154 0.171 RESID 74 (Q): H 7.568 7.568 7.550 0.018 RESID 75 (A): N 123.337 123.337 122.790 0.547 RESID 75 (A): HA 3.794 3.794 4.028 -0.234 RESID 75 (A): C 178.309 178.309 179.367 -1.058 RESID 75 (A): CA 55.668 55.668 55.174 0.494 RESID 75 (A): CB 19.368 19.368 18.217 1.151 RESID 75 (A): H 8.320 8.320 8.004 0.316 RESID 76 (V): N 118.172 118.172 118.414 -0.242 RESID 76 (V): HA 3.187 3.187 3.710 -0.523 RESID 76 (V): C 179.705 179.705 177.516 2.189 RESID 76 (V): CA 67.152 67.152 66.738 0.414 RESID 76 (V): CB 31.175 31.175 31.613 -0.438 RESID 76 (V): H 8.122 8.122 7.450 0.672 RESID 77 (C): N 116.979 116.979 118.084 -1.105 RESID 77 (C): HA 4.201 4.201 4.104 0.098 RESID 77 (C): C 177.004 177.004 177.507 -0.503 RESID 77 (C): CA 61.892 61.892 63.168 -1.276 RESID 77 (C): CB 36.543 36.543 25.462 11.081 RESID 77 (C): H 8.327 8.327 8.089 0.238 RESID 78 (T): N 117.521 117.521 117.326 0.195 RESID 78 (T): HA 3.867 3.867 3.893 -0.026 RESID 78 (T): C 176.306 176.306 176.316 -0.010 RESID 78 (T): CA 67.197 67.197 67.098 0.099 RESID 78 (T): CB 68.145 68.145 68.580 -0.435 RESID 78 (T): H 8.259 8.259 8.235 0.024 RESID 79 (L): N 119.714 119.714 120.911 -1.197 RESID 79 (L): HA 3.836 3.836 3.967 -0.132 RESID 79 (L): CA 57.950 57.950 57.708 0.242 RESID 79 (L): CB 41.628 41.628 41.347 0.281 RESID 79 (L): H 7.748 7.748 7.503 0.245 RESID 80 (R): N 119.613 119.613 116.001 3.612 RESID 80 (R): HA 4.115 4.115 3.999 0.116 RESID 80 (R): C 177.905 177.905 177.453 0.452 RESID 80 (R): CA 58.462 58.462 58.964 -0.502 RESID 80 (R): CB 30.770 30.770 29.954 0.816 RESID 80 (R): H 7.944 7.944 7.767 0.177 RESID 81 (N): N 119.257 119.257 113.686 5.571 RESID 81 (N): HA 4.961 4.961 4.778 0.183 RESID 81 (N): C 175.030 175.030 175.461 -0.431 RESID 81 (N): CA 52.806 52.806 52.933 -0.127 RESID 81 (N): CB 37.454 37.454 39.820 -2.366 RESID 81 (N): H 7.843 7.843 7.782 0.061 RESID 82 (T): N 109.817 109.817 113.512 -3.695 RESID 82 (T): HA 4.391 4.391 4.504 -0.113 RESID 82 (T): C 175.114 175.114 175.051 0.063 RESID 82 (T): CA 60.155 60.155 61.598 -1.443 RESID 82 (T): CB 72.327 72.327 70.680 1.647 RESID 82 (T): H 7.514 7.514 7.545 -0.031 RESID 83 (G): N 109.536 109.536 107.051 2.485 RESID 83 (G): C 173.492 173.492 174.477 -0.985 RESID 83 (G): CA 44.126 44.126 44.821 -0.695 RESID 83 (G): H 8.406 8.406 8.590 -0.184 RESID 84 (Q): N 117.293 117.293 118.251 -0.958 RESID 84 (Q): HA 3.968 3.968 4.277 -0.309 RESID 84 (Q): C 175.351 175.351 175.190 0.161 RESID 84 (Q): CA 58.512 58.512 57.453 1.059 RESID 84 (Q): CB 29.023 29.023 29.473 -0.450 RESID 84 (Q): H 8.218 8.218 8.277 -0.059 RESID 85 (V): N 116.238 116.238 118.812 -2.574 RESID 85 (V): HA 4.692 4.692 4.621 0.071 RESID 85 (V): C 175.864 175.864 175.522 0.342 RESID 85 (V): CA 61.342 61.342 60.819 0.523 RESID 85 (V): CB 33.374 33.374 32.538 0.836 RESID 85 (V): H 7.715 7.715 7.674 0.041 RESID 86 (V): N 128.273 128.273 126.372 1.901 RESID 86 (V): HA 4.524 4.524 4.228 0.296 RESID 86 (V): C 173.320 173.320 174.605 -1.285 RESID 86 (V): CA 60.786 60.786 60.483 0.303 RESID 86 (V): CB 35.105 35.105 35.233 -0.128 RESID 86 (V): H 9.034 9.034 8.613 0.421 RESID 87 (H): N 126.224 126.224 125.522 0.702 RESID 87 (H): HA 5.037 5.037 4.830 0.207 RESID 87 (H): C 174.442 174.442 174.028 0.414 RESID 87 (H): CA 55.758 55.758 55.458 0.300 RESID 87 (H): CB 31.501 31.501 30.035 1.466 RESID 87 (H): H 8.761 8.761 8.446 0.315 RESID 88 (L): N 126.604 126.604 125.879 0.725 RESID 88 (L): HA 4.969 4.969 4.791 0.178 RESID 88 (L): C 173.306 173.306 174.918 -1.612 RESID 88 (L): CA 53.649 53.649 53.693 -0.044 RESID 88 (L): CB 45.288 45.288 44.911 0.376 RESID 88 (L): H 9.045 9.045 9.324 -0.279 RESID 89 (L): N 124.501 124.501 123.536 0.965 RESID 89 (L): HA 4.721 4.721 5.159 -0.438 RESID 89 (L): C 175.180 175.180 175.274 -0.094 RESID 89 (L): CA 53.738 53.738 53.560 0.178 RESID 89 (L): CB 45.366 45.366 43.862 1.504 RESID 89 (L): H 7.977 7.977 8.151 -0.174 RESID 90 (L): N 127.520 127.520 123.298 4.222 RESID 90 (L): HA 5.289 5.289 4.700 0.589 RESID 90 (L): C 173.616 173.616 174.296 -0.680 RESID 90 (L): CA 54.155 54.155 53.641 0.514 RESID 90 (L): CB 46.020 46.020 46.227 -0.207 RESID 90 (L): H 8.896 8.896 8.595 0.301 RESID 91 (E): N 118.964 118.964 120.457 -1.493 RESID 91 (E): HA 5.086 5.086 4.738 0.348 RESID 91 (E): C 176.652 176.652 175.351 1.301 RESID 91 (E): CA 53.818 53.818 54.270 -0.452 RESID 91 (E): CB 33.906 33.906 33.121 0.785 RESID 91 (E): H 8.825 8.825 7.975 0.850 RESID 92 (K): N 128.805 128.805 126.036 2.769 RESID 92 (K): HA 4.369 4.369 4.415 -0.046 RESID 92 (K): C 178.011 178.011 176.153 1.858 RESID 92 (K): CA 56.340 56.340 56.742 -0.402 RESID 92 (K): CB 32.069 32.069 33.194 -1.125 RESID 92 (K): H 9.333 9.333 8.839 0.494 RESID 93 (G): N 117.774 117.774 109.961 7.813 RESID 93 (G): C 173.157 173.157 172.389 0.768 RESID 93 (G): CA 45.175 45.175 44.955 0.220 RESID 93 (G): H 9.735 9.735 8.545 1.190 RESID 94 (Q): N 116.912 116.912 118.765 -1.853 RESID 94 (Q): HA 4.264 4.264 4.842 -0.578 RESID 94 (Q): C 175.955 175.955 175.888 0.067 RESID 94 (Q): CA 55.501 55.501 54.884 0.617 RESID 94 (Q): CB 29.718 29.718 30.539 -0.821 RESID 94 (Q): H 8.243 8.243 7.995 0.248 RESID 95 (S): N 118.157 118.157 117.218 0.939 RESID 95 (S): HA 4.662 4.662 4.993 -0.331 RESID 95 (S): CA 56.615 56.615 55.954 0.661 RESID 95 (S): CB 63.203 63.203 62.340 0.863 RESID 95 (S): H 8.396 8.396 8.435 -0.039 RESID 96 (P): HA 4.477 4.477 4.423 0.054 RESID 96 (P): C 176.303 176.303 176.816 -0.513 RESID 96 (P): CA 63.514 63.514 62.769 0.745 RESID 96 (P): CB 31.929 31.929 31.975 -0.046 N HA C CA CB H RESID 3 (K): 4.113 0.115 ----- -0.592 -0.804 0.651 RESID 4 (P): ----- -0.326 0.031 0.561 0.727 ----- RESID 5 (G): 0.475 ----- 0.476 0.234 ----- 0.843 RESID 6 (D): 1.096 -0.197 0.634 1.921 -1.504 0.517 RESID 7 (I): -1.534 0.519 1.282 -0.408 -1.565 0.021 RESID 8 (F): 1.933 0.076 -2.168 0.069 -0.029 1.119 RESID 9 (E): -1.815 0.044 0.018 -1.271 2.129 -0.144 RESID 10 (V): -2.394 -0.339 -1.422 0.206 2.026 -0.489 RESID 11 (E): -0.950 -0.207 -0.261 0.258 0.242 -0.703 RESID 12 (L): -0.123 -0.011 -0.842 -0.256 2.158 0.310 RESID 13 (A): -2.362 0.176 -0.026 -0.857 -1.491 -0.059 RESID 14 (K): -1.321 -0.730 -0.179 1.549 2.270 0.204 RESID 15 (N): -0.361 0.220 ----- -2.911 1.441 0.014 RESID 16 (D): ----- -0.152 -0.800 -0.733 -1.972 ----- RESID 17 (N): -1.673 -0.443 0.811 1.369 -1.753 0.527 RESID 18 (S): -3.016 0.500 ----- -1.686 0.627 -0.383 RESID 19 (L): 4.629 0.035 -0.082 -1.139 1.402 0.807 RESID 20 (G): -0.759 ----- 2.777 1.346 ----- -0.028 RESID 21 (I): -2.078 -0.098 1.324 0.469 -0.227 0.041 RESID 22 (C): 2.680 0.176 2.964 -5.606 4.187 0.073 RESID 23 (V): 2.352 0.089 -0.305 -0.263 0.188 0.703 RESID 24 (T): 0.576 -0.042 -1.423 0.054 0.117 0.719 RESID 25 (G): 2.084 ----- 1.203 0.048 ----- 0.158 RESID 26 (G): -0.656 ----- 0.464 -1.397 ----- -0.243 RESID 27 (V): -4.061 0.100 0.356 0.645 1.023 -0.406 RESID 28 (N): 2.316 0.307 0.406 -0.445 1.143 0.607 RESID 29 (T): -2.488 0.186 ----- 0.584 1.173 -0.306 RESID 30 (S): -1.352 0.370 0.622 -1.577 0.458 -0.187 RESID 31 (V): 2.512 -0.045 0.344 1.052 0.220 0.245 RESID 32 (R): -2.983 -0.001 ----- -0.480 -0.674 -0.201 RESID 33 (H): ----- 0.013 -0.567 0.579 -0.404 ----- RESID 34 (G): 1.260 ----- -0.144 1.247 ----- 0.905 RESID 35 (G): -2.341 ----- -3.541 0.296 ----- -0.040 RESID 36 (I): -3.868 -0.013 -0.645 -2.868 -1.086 0.257 RESID 37 (Y): -4.692 0.070 -0.247 -0.935 2.175 -0.078 RESID 38 (V): -1.615 -0.281 -0.455 -0.014 0.084 0.403 RESID 39 (K): 3.059 -0.128 -0.776 0.639 -0.203 0.575 RESID 40 (A): -2.804 -0.226 -0.312 0.418 0.505 0.007 RESID 41 (V): 1.801 -0.309 0.652 1.276 -3.447 0.293 RESID 42 (I): 1.897 -0.220 ----- 0.515 0.436 -0.539 RESID 43 (P): ----- -0.013 0.620 0.878 0.625 ----- RESID 44 (Q): 0.255 -0.018 0.436 1.247 0.427 -0.144 RESID 45 (G): 0.864 ----- 0.376 0.625 ----- -0.133 RESID 46 (A): -2.245 0.083 1.302 -0.393 -0.176 0.879 RESID 47 (A): -2.175 0.144 1.085 -0.491 0.931 -0.217 RESID 48 (E): 5.246 -0.237 -0.893 0.930 0.056 0.590 RESID 49 (S): -1.262 -0.078 -0.761 0.349 -0.534 -0.266 RESID 50 (D): 0.298 -0.129 0.425 1.609 2.797 -0.326 RESID 51 (G): -3.442 ----- -0.213 0.558 ----- -0.832 RESID 52 (R): -2.658 0.016 -0.755 0.754 2.369 -0.252 RESID 53 (I): 2.076 -0.140 -0.932 1.056 0.163 0.709 RESID 54 (H): 4.668 -0.009 0.396 0.915 1.446 1.346 RESID 55 (K): -0.857 -0.337 -0.366 0.974 0.002 -0.096 RESID 56 (G): -0.762 ----- 0.504 -0.723 ----- 0.221 RESID 57 (D): 0.149 0.122 0.276 2.062 -0.885 0.528 RESID 58 (R): 0.377 0.561 1.093 -0.466 2.752 0.618 RESID 59 (V): 1.347 -0.397 -0.814 0.561 -2.162 0.004 RESID 60 (L): 5.843 -0.462 2.010 1.147 -0.474 0.576 RESID 61 (A): -1.123 -0.197 -0.105 1.853 -0.603 0.340 RESID 62 (V): 0.700 0.106 -0.385 -1.011 -0.386 -0.075 RESID 63 (N): 0.797 0.084 -0.267 0.091 -1.131 0.817 RESID 64 (G): 1.394 ----- -0.217 0.109 ----- 0.450 RESID 65 (V): 1.043 -0.227 0.291 0.866 -0.911 0.087 RESID 66 (S): -3.342 -0.094 1.931 -0.411 0.587 -0.089 RESID 67 (L): 0.588 0.073 -0.743 -0.974 -0.656 0.248 RESID 68 (E): 5.351 -0.058 0.420 1.619 -0.311 0.462 RESID 69 (G): 3.398 ----- -0.689 0.401 ----- -0.182 RESID 70 (A): -2.396 0.032 3.085 0.581 -0.316 0.329 RESID 71 (T): -0.230 0.096 -1.202 0.134 0.415 0.257 RESID 72 (H): 1.225 -0.354 -0.542 1.888 0.884 0.166 RESID 73 (K): -0.838 -0.035 -0.272 0.939 1.167 1.104 RESID 74 (Q): -3.064 -0.065 1.463 -0.373 0.171 0.018 RESID 75 (A): 0.547 -0.234 -1.058 0.494 1.151 0.316 RESID 76 (V): -0.242 -0.523 2.189 0.414 -0.438 0.672 RESID 77 (C): -1.105 0.098 -0.503 -1.276 11.081 0.238 RESID 78 (T): 0.195 -0.026 -0.010 0.099 -0.435 0.024 RESID 79 (L): -1.197 -0.132 ----- 0.242 0.281 0.245 RESID 80 (R): 3.612 0.116 0.452 -0.502 0.816 0.177 RESID 81 (N): 5.571 0.183 -0.431 -0.127 -2.366 0.061 RESID 82 (T): -3.695 -0.113 0.063 -1.443 1.647 -0.031 RESID 83 (G): 2.485 ----- -0.985 -0.695 ----- -0.184 RESID 84 (Q): -0.958 -0.309 0.161 1.059 -0.450 -0.059 RESID 85 (V): -2.574 0.071 0.342 0.523 0.836 0.041 RESID 86 (V): 1.901 0.296 -1.285 0.303 -0.128 0.421 RESID 87 (H): 0.702 0.207 0.414 0.300 1.466 0.315 RESID 88 (L): 0.725 0.178 -1.612 -0.044 0.376 -0.279 RESID 89 (L): 0.965 -0.438 -0.094 0.178 1.504 -0.174 RESID 90 (L): 4.222 0.589 -0.680 0.514 -0.207 0.301 RESID 91 (E): -1.493 0.348 1.301 -0.452 0.785 0.850 RESID 92 (K): 2.769 -0.046 1.858 -0.402 -1.125 0.494 RESID 93 (G): 7.813 ----- 0.768 0.220 ----- 1.190 RESID 94 (Q): -1.853 -0.578 0.067 0.617 -0.821 0.248 RESID 95 (S): 0.939 -0.331 ----- 0.661 0.863 -0.039 RESID 96 (P): ----- 0.054 -0.513 0.745 -0.046 ----- DATA CS_STAT_INFO N RMS: 2.561 ppm Count: 89 Average Difference: -0.203 +/- 2.567 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 108 Average Difference: -0.037 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 87 Average Difference: -0.075 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 95 Average Difference: -0.118 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.772 ppm Count: 82 Average Difference: -0.370 +/- 1.743 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 89 Average Difference: -0.204 +/- 0.432 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.352 0.120 RESID 2 (P): C 175.867 175.867 176.205 -0.338 RESID 2 (P): CA 62.840 62.840 62.460 0.380 RESID 2 (P): CB 32.313 32.313 32.009 0.304 RESID 3 (K): N 124.698 124.698 124.832 -0.134 RESID 3 (K): HA 4.607 4.607 4.538 0.069 RESID 3 (K): CA 53.607 53.607 54.376 -0.769 RESID 3 (K): CB 31.587 31.587 32.279 -0.692 RESID 3 (K): H 8.933 8.933 8.813 0.120 RESID 4 (P): HA 3.941 3.941 4.252 -0.311 RESID 4 (P): C 177.504 177.504 177.527 -0.023 RESID 4 (P): CA 64.512 64.512 64.248 0.264 RESID 4 (P): CB 31.670 31.670 31.222 0.448 RESID 5 (G): N 113.652 113.652 113.571 0.081 RESID 5 (G): C 174.146 174.146 174.535 -0.389 RESID 5 (G): CA 45.072 45.072 44.822 0.251 RESID 5 (G): H 9.014 9.014 8.561 0.453 RESID 6 (D): N 121.766 121.766 122.790 -1.024 RESID 6 (D): HA 4.671 4.671 4.666 0.005 RESID 6 (D): C 175.762 175.762 175.593 0.169 RESID 6 (D): CA 54.899 54.899 55.576 -0.677 RESID 6 (D): CB 41.406 41.406 42.059 -0.653 RESID 6 (D): H 8.489 8.489 8.119 0.370 RESID 7 (I): N 121.794 121.794 121.637 0.157 RESID 7 (I): HA 5.333 5.333 4.971 0.362 RESID 7 (I): C 176.854 176.854 176.193 0.661 RESID 7 (I): CA 59.632 59.632 60.374 -0.742 RESID 7 (I): CB 38.215 38.215 39.365 -1.150 RESID 7 (I): H 8.368 8.368 8.480 -0.112 RESID 8 (F): N 125.873 125.873 125.949 -0.076 RESID 8 (F): HA 5.064 5.064 5.034 0.030 RESID 8 (F): C 171.167 171.167 173.619 -2.452 RESID 8 (F): CA 55.550 55.550 54.406 1.144 RESID 8 (F): CB 41.333 41.333 41.535 -0.202 RESID 8 (F): H 9.498 9.498 8.962 0.536 RESID 9 (E): N 119.065 119.065 122.499 -3.434 RESID 9 (E): HA 5.215 5.215 4.943 0.272 RESID 9 (E): C 176.019 176.019 176.189 -0.170 RESID 9 (E): CA 53.989 53.989 55.499 -1.510 RESID 9 (E): CB 33.411 33.411 31.123 2.288 RESID 9 (E): H 8.502 8.502 8.577 -0.075 RESID 10 (V): N 120.078 120.078 125.286 -5.208 RESID 10 (V): HA 4.135 4.135 4.367 -0.232 RESID 10 (V): C 173.177 173.177 174.559 -1.382 RESID 10 (V): CA 61.113 61.113 60.913 0.200 RESID 10 (V): CB 36.781 36.781 35.650 1.131 RESID 10 (V): H 8.581 8.581 9.154 -0.573 RESID 11 (E): N 126.482 126.482 126.215 0.267 RESID 11 (E): HA 4.999 4.999 5.057 -0.058 RESID 11 (E): C 174.618 174.618 175.181 -0.563 RESID 11 (E): CA 54.814 54.814 55.056 -0.242 RESID 11 (E): CB 31.008 31.008 30.876 0.132 RESID 11 (E): H 7.810 7.810 8.563 -0.753 RESID 12 (L): N 126.093 126.093 126.910 -0.817 RESID 12 (L): HA 4.654 4.654 4.623 0.031 RESID 12 (L): C 174.013 174.013 174.666 -0.653 RESID 12 (L): CA 53.174 53.174 52.986 0.188 RESID 12 (L): CB 45.866 45.866 43.639 2.227 RESID 12 (L): H 8.888 8.888 8.818 0.070 RESID 13 (A): N 126.137 126.137 129.331 -3.194 RESID 13 (A): HA 5.101 5.101 4.675 0.426 RESID 13 (A): C 177.290 177.290 177.502 -0.212 RESID 13 (A): CA 49.883 49.883 51.122 -1.239 RESID 13 (A): CB 19.409 19.409 20.436 -1.027 RESID 13 (A): H 8.494 8.494 8.688 -0.194 RESID 14 (K): N 120.270 120.270 123.117 -2.847 RESID 14 (K): HA 3.798 3.798 4.351 -0.553 RESID 14 (K): C 176.313 176.313 176.562 -0.249 RESID 14 (K): CA 57.798 57.798 55.098 2.700 RESID 14 (K): CB 33.913 33.913 31.010 2.903 RESID 14 (K): H 8.486 8.486 8.569 -0.083 RESID 15 (N): N 117.746 117.746 118.356 -0.610 RESID 15 (N): HA 4.824 4.824 4.536 0.288 RESID 15 (N): CA 52.779 52.779 54.433 -1.654 RESID 15 (N): CB 40.122 40.122 38.715 1.407 RESID 15 (N): H 8.139 8.139 8.194 -0.055 RESID 16 (D): HA 4.301 4.301 4.789 -0.488 RESID 16 (D): C 175.367 175.367 175.597 -0.230 RESID 16 (D): CA 55.452 55.452 52.955 2.497 RESID 16 (D): CB 39.456 39.456 42.011 -2.555 RESID 17 (N): N 111.793 111.793 118.345 -6.552 RESID 17 (N): HA 4.380 4.380 4.568 -0.188 RESID 17 (N): C 174.599 174.599 175.488 -0.889 RESID 17 (N): CA 53.793 53.793 54.211 -0.418 RESID 17 (N): CB 38.716 38.716 39.041 -0.325 RESID 17 (N): H 8.698 8.698 8.460 0.238 RESID 18 (S): N 112.321 112.321 115.844 -3.523 RESID 18 (S): HA 4.827 4.827 4.559 0.268 RESID 18 (S): CA 56.795 56.795 57.767 -0.972 RESID 18 (S): CB 64.855 64.855 63.861 0.995 RESID 18 (S): H 7.989 7.989 7.720 0.269 RESID 19 (L): N 127.097 127.097 127.948 -0.851 RESID 19 (L): HA 4.166 4.166 4.256 -0.090 RESID 19 (L): C 177.329 177.329 177.383 -0.054 RESID 19 (L): CA 56.513 56.513 56.977 -0.464 RESID 19 (L): CB 43.319 43.319 42.225 1.094 RESID 19 (L): H 9.247 9.247 8.734 0.513 RESID 20 (G): N 104.340 104.340 104.308 0.032 RESID 20 (G): C 175.984 175.984 173.319 2.665 RESID 20 (G): CA 46.799 46.799 44.885 1.915 RESID 20 (G): H 8.664 8.664 8.428 0.236 RESID 21 (I): N 115.279 115.279 118.423 -3.144 RESID 21 (I): HA 4.996 4.996 5.150 -0.154 RESID 21 (I): C 175.972 175.972 174.566 1.406 RESID 21 (I): CA 59.781 59.781 59.618 0.163 RESID 21 (I): CB 42.622 42.622 42.503 0.119 RESID 21 (I): H 7.614 7.614 7.698 -0.084 RESID 22 (C): N 122.210 122.210 120.930 1.280 RESID 22 (C): HA 5.271 5.271 4.888 0.383 RESID 22 (C): C 175.904 175.904 172.787 3.117 RESID 22 (C): CA 51.945 51.945 57.425 -5.480 RESID 22 (C): CB 35.192 35.192 31.232 3.960 RESID 22 (C): H 8.506 8.506 8.502 0.004 RESID 23 (V): N 117.739 117.739 115.539 2.200 RESID 23 (V): HA 5.467 5.467 5.413 0.054 RESID 23 (V): C 173.821 173.821 174.167 -0.346 RESID 23 (V): CA 59.820 59.820 59.979 -0.159 RESID 23 (V): CB 35.755 35.755 35.501 0.254 RESID 23 (V): H 9.203 9.203 8.487 0.716 RESID 24 (T): N 114.753 114.753 114.424 0.329 RESID 24 (T): HA 4.649 4.649 4.690 -0.041 RESID 24 (T): C 171.786 171.786 173.183 -1.397 RESID 24 (T): CA 59.529 59.529 59.631 -0.102 RESID 24 (T): CB 70.563 70.563 70.696 -0.133 RESID 24 (T): H 9.237 9.237 8.691 0.546 RESID 25 (G): N 111.927 111.927 110.224 1.703 RESID 25 (G): C 174.099 174.099 172.890 1.209 RESID 25 (G): CA 44.612 44.612 45.234 -0.622 RESID 25 (G): H 8.291 8.291 8.488 -0.197 RESID 26 (G): N 107.140 107.140 109.022 -1.882 RESID 26 (G): C 176.180 176.180 175.038 1.142 RESID 26 (G): CA 43.803 43.803 45.657 -1.854 RESID 26 (G): H 7.545 7.545 8.270 -0.725 RESID 27 (V): N 116.837 116.837 120.944 -4.107 RESID 27 (V): HA 4.126 4.126 3.890 0.236 RESID 27 (V): C 175.764 175.764 175.455 0.309 RESID 27 (V): CA 63.795 63.795 62.706 1.089 RESID 27 (V): CB 31.983 31.983 29.738 2.244 RESID 27 (V): H 8.091 8.091 8.206 -0.115 RESID 28 (N): N 117.997 117.997 114.813 3.184 RESID 28 (N): HA 4.809 4.809 4.470 0.339 RESID 28 (N): C 174.860 174.860 174.454 0.406 RESID 28 (N): CA 53.455 53.455 54.091 -0.636 RESID 28 (N): CB 37.747 37.747 35.993 1.754 RESID 28 (N): H 8.795 8.795 8.467 0.328 RESID 29 (T): N 111.381 111.381 113.309 -1.928 RESID 29 (T): HA 4.689 4.689 4.504 0.185 RESID 29 (T): CA 61.526 61.526 60.087 1.440 RESID 29 (T): CB 70.889 70.889 69.889 1.000 RESID 29 (T): H 7.858 7.858 8.055 -0.197 RESID 30 (S): N 114.070 114.070 115.781 -1.711 RESID 30 (S): HA 4.535 4.535 4.290 0.245 RESID 30 (S): C 174.879 174.879 174.308 0.571 RESID 30 (S): CA 58.380 58.380 59.861 -1.481 RESID 30 (S): CB 63.532 63.532 63.277 0.255 RESID 30 (S): H 8.433 8.433 8.617 -0.184 RESID 31 (V): N 118.337 118.337 115.545 2.792 RESID 31 (V): HA 4.091 4.091 4.287 -0.196 RESID 31 (V): C 176.528 176.528 176.723 -0.195 RESID 31 (V): CA 62.145 62.145 60.828 1.317 RESID 31 (V): CB 32.500 32.500 33.184 -0.684 RESID 31 (V): H 7.588 7.588 7.361 0.227 RESID 32 (R): N 124.670 124.670 127.563 -2.893 RESID 32 (R): HA 4.011 4.011 3.904 0.107 RESID 32 (R): CA 57.972 57.972 58.613 -0.641 RESID 32 (R): CB 29.575 29.575 30.044 -0.469 RESID 32 (R): H 8.511 8.511 8.700 -0.189 RESID 33 (H): HA 4.573 4.573 4.601 -0.028 RESID 33 (H): C 175.064 175.064 175.540 -0.476 RESID 33 (H): CA 56.831 56.831 55.886 0.945 RESID 33 (H): CB 29.118 29.118 29.202 -0.084 RESID 34 (G): N 109.531 109.531 107.045 2.486 RESID 34 (G): C 174.582 174.582 174.510 0.072 RESID 34 (G): CA 46.581 46.581 45.326 1.255 RESID 34 (G): H 8.471 8.471 7.629 0.842 RESID 35 (G): N 105.151 105.151 106.473 -1.322 RESID 35 (G): C 170.505 170.505 174.191 -3.686 RESID 35 (G): CA 44.577 44.577 43.961 0.616 RESID 35 (G): H 7.833 7.833 7.913 -0.080 RESID 36 (I): N 119.676 119.676 125.734 -6.058 RESID 36 (I): HA 4.712 4.712 4.374 0.338 RESID 36 (I): C 174.641 174.641 175.070 -0.429 RESID 36 (I): CA 57.084 57.084 61.012 -3.928 RESID 36 (I): CB 35.732 35.732 36.485 -0.753 RESID 36 (I): H 8.350 8.350 8.180 0.170 RESID 37 (Y): N 123.307 123.307 127.951 -4.644 RESID 37 (Y): HA 5.307 5.307 4.912 0.395 RESID 37 (Y): C 176.165 176.165 176.153 0.012 RESID 37 (Y): CA 55.847 55.847 57.380 -1.533 RESID 37 (Y): CB 42.329 42.329 40.728 1.601 RESID 37 (Y): H 8.892 8.892 8.835 0.057 RESID 38 (V): N 120.580 120.580 121.968 -1.388 RESID 38 (V): HA 3.736 3.736 4.072 -0.336 RESID 38 (V): C 175.983 175.983 176.176 -0.193 RESID 38 (V): CA 64.670 64.670 64.523 0.146 RESID 38 (V): CB 31.528 31.528 31.528 -0.000 RESID 38 (V): H 9.365 9.365 9.248 0.117 RESID 39 (K): N 133.297 133.297 128.567 4.730 RESID 39 (K): HA 4.385 4.385 4.499 -0.114 RESID 39 (K): C 174.520 174.520 175.398 -0.878 RESID 39 (K): CA 56.509 56.509 56.893 -0.384 RESID 39 (K): CB 34.634 34.634 34.862 -0.228 RESID 39 (K): H 9.560 9.560 9.019 0.541 RESID 40 (A): N 118.155 118.155 119.706 -1.551 RESID 40 (A): HA 4.505 4.505 4.738 -0.233 RESID 40 (A): C 174.639 174.639 174.876 -0.237 RESID 40 (A): CA 51.795 51.795 51.249 0.546 RESID 40 (A): CB 22.480 22.480 21.718 0.762 RESID 40 (A): H 7.498 7.498 7.458 0.040 RESID 41 (V): N 121.634 121.634 121.495 0.139 RESID 41 (V): HA 4.409 4.409 4.774 -0.365 RESID 41 (V): C 175.829 175.829 175.496 0.333 RESID 41 (V): CA 61.304 61.304 60.633 0.671 RESID 41 (V): CB 32.195 32.195 35.190 -2.995 RESID 41 (V): H 8.634 8.634 8.358 0.276 RESID 42 (I): N 128.094 128.094 127.565 0.529 RESID 42 (I): HA 4.146 4.146 4.283 -0.137 RESID 42 (I): CA 58.646 58.646 57.826 0.820 RESID 42 (I): CB 38.005 38.005 37.351 0.654 RESID 42 (I): H 7.944 7.944 8.255 -0.311 RESID 43 (P): HA 4.451 4.451 4.565 -0.114 RESID 43 (P): C 177.234 177.234 176.450 0.784 RESID 43 (P): CA 64.197 64.197 63.149 1.048 RESID 43 (P): CB 31.845 31.845 31.068 0.777 RESID 44 (Q): N 116.825 116.825 116.506 0.319 RESID 44 (Q): HA 3.849 3.849 3.973 -0.124 RESID 44 (Q): C 175.752 175.752 175.536 0.216 RESID 44 (Q): CA 58.132 58.132 56.642 1.490 RESID 44 (Q): CB 26.474 26.474 26.460 0.014 RESID 44 (Q): H 9.345 9.345 9.461 -0.116 RESID 45 (G): N 106.186 106.186 105.026 1.160 RESID 45 (G): C 174.374 174.374 174.247 0.127 RESID 45 (G): CA 44.724 44.724 44.329 0.395 RESID 45 (G): H 7.887 7.887 7.884 0.003 RESID 46 (A): N 120.843 120.843 123.987 -3.144 RESID 46 (A): HA 4.059 4.059 4.215 -0.156 RESID 46 (A): C 180.628 180.628 179.419 1.209 RESID 46 (A): CA 55.035 55.035 54.950 0.085 RESID 46 (A): CB 18.622 18.622 18.883 -0.261 RESID 46 (A): H 8.907 8.907 8.311 0.596 RESID 47 (A): N 118.721 118.721 120.794 -2.073 RESID 47 (A): HA 4.071 4.071 3.930 0.141 RESID 47 (A): C 180.589 180.589 179.239 1.350 RESID 47 (A): CA 54.846 54.846 55.372 -0.526 RESID 47 (A): CB 18.769 18.769 18.013 0.756 RESID 47 (A): H 7.856 7.856 7.827 0.029 RESID 48 (E): N 124.373 124.373 119.073 5.300 RESID 48 (E): HA 3.809 3.809 4.040 -0.231 RESID 48 (E): C 178.120 178.120 179.113 -0.993 RESID 48 (E): CA 59.857 59.857 59.279 0.578 RESID 48 (E): CB 29.619 29.619 29.519 0.100 RESID 48 (E): H 9.195 9.195 8.114 1.081 RESID 49 (S): N 113.220 113.220 114.780 -1.560 RESID 49 (S): HA 4.099 4.099 4.185 -0.086 RESID 49 (S): C 175.707 175.707 176.587 -0.880 RESID 49 (S): CA 61.168 61.168 60.766 0.402 RESID 49 (S): CB 62.775 62.775 63.303 -0.528 RESID 49 (S): H 8.020 8.020 7.886 0.134 RESID 50 (D): N 120.022 120.022 120.100 -0.078 RESID 50 (D): HA 4.380 4.380 4.457 -0.077 RESID 50 (D): C 177.650 177.650 177.372 0.278 RESID 50 (D): CA 57.197 57.197 56.184 1.013 RESID 50 (D): CB 44.235 44.235 41.587 2.648 RESID 50 (D): H 7.579 7.579 8.010 -0.431 RESID 51 (G): N 102.979 102.979 105.580 -2.601 RESID 51 (G): C 175.026 175.026 175.210 -0.184 RESID 51 (G): CA 46.346 46.346 46.370 -0.024 RESID 51 (G): H 7.364 7.364 8.518 -1.154 RESID 52 (R): N 117.501 117.501 118.887 -1.386 RESID 52 (R): HA 4.308 4.308 4.128 0.180 RESID 52 (R): C 175.898 175.898 176.016 -0.118 RESID 52 (R): CA 57.904 57.904 57.167 0.737 RESID 52 (R): CB 32.999 32.999 30.693 2.306 RESID 52 (R): H 7.958 7.958 7.640 0.318 RESID 53 (I): N 120.028 120.028 117.822 2.206 RESID 53 (I): HA 4.232 4.232 4.702 -0.470 RESID 53 (I): C 173.773 173.773 174.936 -1.163 RESID 53 (I): CA 61.429 61.429 60.649 0.780 RESID 53 (I): CB 39.699 39.699 39.174 0.525 RESID 53 (I): H 8.223 8.223 7.556 0.667 RESID 54 (H): N 123.681 123.681 123.779 -0.098 RESID 54 (H): HA 4.801 4.801 4.885 -0.084 RESID 54 (H): C 173.826 173.826 174.146 -0.320 RESID 54 (H): CA 54.885 54.885 54.423 0.462 RESID 54 (H): CB 33.499 33.499 33.300 0.199 RESID 54 (H): H 9.073 9.073 9.355 -0.282 RESID 55 (K): N 120.814 120.814 121.094 -0.280 RESID 55 (K): HA 3.610 3.610 4.029 -0.419 RESID 55 (K): C 177.014 177.014 177.413 -0.399 RESID 55 (K): CA 58.433 58.433 57.880 0.553 RESID 55 (K): CB 32.360 32.360 32.664 -0.304 RESID 55 (K): H 8.715 8.715 8.591 0.124 RESID 56 (G): N 114.423 114.423 115.036 -0.613 RESID 56 (G): C 174.469 174.469 174.397 0.072 RESID 56 (G): CA 44.838 44.838 44.958 -0.120 RESID 56 (G): H 9.128 9.128 8.492 0.636 RESID 57 (D): N 121.735 121.735 122.488 -0.753 RESID 57 (D): HA 4.883 4.883 4.836 0.047 RESID 57 (D): C 174.808 174.808 174.910 -0.102 RESID 57 (D): CA 55.827 55.827 55.062 0.765 RESID 57 (D): CB 41.055 41.055 41.680 -0.625 RESID 57 (D): H 8.033 8.033 7.683 0.350 RESID 58 (R): N 123.530 123.530 122.896 0.634 RESID 58 (R): HA 4.638 4.638 4.610 0.028 RESID 58 (R): C 175.641 175.641 174.744 0.897 RESID 58 (R): CA 54.700 54.700 54.082 0.618 RESID 58 (R): CB 33.631 33.631 31.564 2.067 RESID 58 (R): H 9.097 9.097 8.509 0.588 RESID 59 (V): N 126.202 126.202 126.643 -0.441 RESID 59 (V): HA 3.905 3.905 4.223 -0.318 RESID 59 (V): C 174.515 174.515 175.507 -0.992 RESID 59 (V): CA 62.152 62.152 62.820 -0.668 RESID 59 (V): CB 31.074 31.074 31.658 -0.584 RESID 59 (V): H 8.898 8.898 8.772 0.126 RESID 60 (L): N 127.209 127.209 123.392 3.817 RESID 60 (L): HA 4.320 4.320 4.659 -0.339 RESID 60 (L): C 178.352 178.352 176.601 1.751 RESID 60 (L): CA 56.161 56.161 55.210 0.951 RESID 60 (L): CB 42.625 42.625 42.776 -0.151 RESID 60 (L): H 9.193 9.193 8.323 0.870 RESID 61 (A): N 118.965 118.965 119.528 -0.563 RESID 61 (A): HA 4.939 4.939 5.358 -0.419 RESID 61 (A): C 175.332 175.332 175.487 -0.155 RESID 61 (A): CA 52.292 52.292 50.220 2.072 RESID 61 (A): CB 22.086 22.086 22.694 -0.608 RESID 61 (A): H 7.759 7.759 7.347 0.412 RESID 62 (V): N 119.695 119.695 118.720 0.975 RESID 62 (V): HA 4.484 4.484 4.605 -0.121 RESID 62 (V): C 175.538 175.538 175.964 -0.426 RESID 62 (V): CA 60.537 60.537 61.285 -0.748 RESID 62 (V): CB 33.961 33.961 34.171 -0.210 RESID 62 (V): H 8.218 8.218 7.975 0.243 RESID 63 (N): N 128.940 128.940 128.100 0.840 RESID 63 (N): HA 4.571 4.571 4.335 0.236 RESID 63 (N): C 175.155 175.155 175.480 -0.325 RESID 63 (N): CA 54.459 54.459 54.373 0.086 RESID 63 (N): CB 36.919 36.919 38.103 -1.184 RESID 63 (N): H 10.387 10.387 9.436 0.951 RESID 64 (G): N 103.432 103.432 101.873 1.559 RESID 64 (G): C 173.902 173.902 174.073 -0.171 RESID 64 (G): CA 45.197 45.197 44.967 0.230 RESID 64 (G): H 9.094 9.094 8.537 0.557 RESID 65 (V): N 123.418 123.418 122.280 1.138 RESID 65 (V): HA 3.976 3.976 4.162 -0.186 RESID 65 (V): C 175.675 175.675 175.444 0.231 RESID 65 (V): CA 62.062 62.062 61.206 0.856 RESID 65 (V): CB 31.829 31.829 32.598 -0.769 RESID 65 (V): H 7.948 7.948 7.731 0.217 RESID 66 (S): N 121.122 121.122 124.396 -3.274 RESID 66 (S): HA 4.365 4.365 4.333 0.032 RESID 66 (S): C 176.402 176.402 174.232 2.170 RESID 66 (S): CA 58.310 58.310 59.194 -0.883 RESID 66 (S): CB 63.651 63.651 63.215 0.436 RESID 66 (S): H 8.671 8.671 8.762 -0.091 RESID 67 (L): N 125.351 125.351 125.755 -0.404 RESID 67 (L): HA 4.440 4.440 4.414 0.026 RESID 67 (L): C 176.359 176.359 176.866 -0.507 RESID 67 (L): CA 53.867 53.867 54.447 -0.580 RESID 67 (L): CB 40.981 40.981 41.614 -0.633 RESID 67 (L): H 8.205 8.205 8.320 -0.115 RESID 68 (E): N 123.211 123.211 118.663 4.548 RESID 68 (E): HA 4.046 4.046 4.088 -0.042 RESID 68 (E): C 177.820 177.820 177.379 0.441 RESID 68 (E): CA 58.535 58.535 57.150 1.385 RESID 68 (E): CB 29.080 29.080 29.487 -0.407 RESID 68 (E): H 8.300 8.300 7.778 0.522 RESID 69 (G): N 115.507 115.507 111.945 3.562 RESID 69 (G): C 173.652 173.652 174.487 -0.835 RESID 69 (G): CA 45.347 45.347 45.047 0.300 RESID 69 (G): H 8.945 8.945 9.008 -0.063 RESID 70 (A): N 122.308 122.308 125.000 -2.692 RESID 70 (A): HA 4.490 4.490 4.280 0.210 RESID 70 (A): C 179.583 179.583 176.890 2.693 RESID 70 (A): CA 52.484 52.484 52.029 0.456 RESID 70 (A): CB 19.588 19.588 19.863 -0.275 RESID 70 (A): H 7.882 7.882 7.525 0.357 RESID 71 (T): N 111.173 111.173 111.365 -0.192 RESID 71 (T): HA 4.526 4.526 4.521 0.005 RESID 71 (T): C 174.660 174.660 175.717 -1.057 RESID 71 (T): CA 60.732 60.732 60.620 0.112 RESID 71 (T): CB 71.196 71.196 70.520 0.676 RESID 71 (T): H 8.185 8.185 8.139 0.046 RESID 72 (H): N 121.107 121.107 119.700 1.407 RESID 72 (H): HA 4.001 4.001 4.264 -0.263 RESID 72 (H): C 176.702 176.702 177.061 -0.359 RESID 72 (H): CA 61.452 61.452 59.469 1.983 RESID 72 (H): CB 30.309 30.309 29.126 1.183 RESID 72 (H): H 9.077 9.077 8.858 0.219 RESID 73 (K): N 116.672 116.672 118.536 -1.864 RESID 73 (K): HA 3.756 3.756 3.768 -0.012 RESID 73 (K): C 178.603 178.603 178.654 -0.051 RESID 73 (K): CA 60.022 60.022 59.443 0.579 RESID 73 (K): CB 32.460 32.460 31.421 1.039 RESID 73 (K): H 8.473 8.473 7.916 0.557 RESID 74 (Q): N 116.558 116.558 119.431 -2.873 RESID 74 (Q): HA 3.932 3.932 4.014 -0.082 RESID 74 (Q): C 179.891 179.891 178.660 1.231 RESID 74 (Q): CA 58.571 58.571 58.447 0.124 RESID 74 (Q): CB 28.325 28.325 28.488 -0.163 RESID 74 (Q): H 7.568 7.568 7.490 0.078 RESID 75 (A): N 123.337 123.337 123.082 0.255 RESID 75 (A): HA 3.794 3.794 4.032 -0.238 RESID 75 (A): C 178.309 178.309 179.524 -1.215 RESID 75 (A): CA 55.668 55.668 55.238 0.430 RESID 75 (A): CB 19.368 19.368 18.397 0.971 RESID 75 (A): H 8.320 8.320 8.103 0.217 RESID 76 (V): N 118.172 118.172 118.528 -0.356 RESID 76 (V): HA 3.187 3.187 3.652 -0.465 RESID 76 (V): C 179.705 179.705 177.298 2.407 RESID 76 (V): CA 67.152 67.152 67.198 -0.046 RESID 76 (V): CB 31.175 31.175 31.618 -0.443 RESID 76 (V): H 8.122 8.122 7.794 0.328 RESID 77 (C): N 116.979 116.979 118.855 -1.876 RESID 77 (C): HA 4.201 4.201 4.030 0.171 RESID 77 (C): C 177.004 177.004 177.386 -0.382 RESID 77 (C): CA 61.892 61.892 63.030 -1.138 RESID 77 (C): CB 36.543 36.543 25.413 11.130 RESID 77 (C): H 8.327 8.327 8.587 -0.260 RESID 78 (T): N 117.521 117.521 115.854 1.667 RESID 78 (T): HA 3.867 3.867 4.069 -0.202 RESID 78 (T): C 176.306 176.306 175.524 0.782 RESID 78 (T): CA 67.197 67.197 66.093 1.104 RESID 78 (T): CB 68.145 68.145 68.761 -0.616 RESID 78 (T): H 8.259 8.259 7.830 0.429 RESID 79 (L): N 119.714 119.714 120.484 -0.770 RESID 79 (L): HA 3.836 3.836 4.034 -0.198 RESID 79 (L): CA 57.950 57.950 57.639 0.311 RESID 79 (L): CB 41.628 41.628 41.647 -0.019 RESID 79 (L): H 7.748 7.748 7.428 0.320 RESID 80 (R): N 119.613 119.613 117.324 2.289 RESID 80 (R): HA 4.115 4.115 4.010 0.105 RESID 80 (R): C 177.905 177.905 178.537 -0.632 RESID 80 (R): CA 58.462 58.462 58.560 -0.098 RESID 80 (R): CB 30.770 30.770 29.624 1.146 RESID 80 (R): H 7.944 7.944 8.134 -0.190 RESID 81 (N): N 119.257 119.257 118.952 0.305 RESID 81 (N): HA 4.961 4.961 4.832 0.129 RESID 81 (N): C 175.030 175.030 174.212 0.818 RESID 81 (N): CA 52.806 52.806 53.007 -0.201 RESID 81 (N): CB 37.454 37.454 38.040 -0.586 RESID 81 (N): H 7.843 7.843 7.833 0.010 RESID 82 (T): N 109.817 109.817 111.993 -2.176 RESID 82 (T): HA 4.391 4.391 4.636 -0.245 RESID 82 (T): C 175.114 175.114 174.062 1.052 RESID 82 (T): CA 60.155 60.155 60.374 -0.219 RESID 82 (T): CB 72.327 72.327 71.804 0.523 RESID 82 (T): H 7.514 7.514 7.551 -0.037 RESID 83 (G): N 109.536 109.536 108.452 1.084 RESID 83 (G): C 173.492 173.492 174.837 -1.345 RESID 83 (G): CA 44.126 44.126 45.032 -0.906 RESID 83 (G): H 8.406 8.406 8.689 -0.283 RESID 84 (Q): N 117.293 117.293 119.100 -1.807 RESID 84 (Q): HA 3.968 3.968 4.281 -0.313 RESID 84 (Q): C 175.351 175.351 175.129 0.222 RESID 84 (Q): CA 58.512 58.512 57.948 0.564 RESID 84 (Q): CB 29.023 29.023 29.244 -0.221 RESID 84 (Q): H 8.218 8.218 8.497 -0.279 RESID 85 (V): N 116.238 116.238 117.320 -1.082 RESID 85 (V): HA 4.692 4.692 4.696 -0.004 RESID 85 (V): C 175.864 175.864 175.512 0.352 RESID 85 (V): CA 61.342 61.342 60.888 0.454 RESID 85 (V): CB 33.374 33.374 33.810 -0.436 RESID 85 (V): H 7.715 7.715 7.716 -0.001 RESID 86 (V): N 128.273 128.273 126.726 1.547 RESID 86 (V): HA 4.524 4.524 4.485 0.039 RESID 86 (V): C 173.320 173.320 174.526 -1.206 RESID 86 (V): CA 60.786 60.786 60.935 -0.149 RESID 86 (V): CB 35.105 35.105 34.395 0.710 RESID 86 (V): H 9.034 9.034 8.902 0.132 RESID 87 (H): N 126.224 126.224 126.636 -0.412 RESID 87 (H): HA 5.037 5.037 4.989 0.048 RESID 87 (H): C 174.442 174.442 174.721 -0.279 RESID 87 (H): CA 55.758 55.758 55.721 0.037 RESID 87 (H): CB 31.501 31.501 29.575 1.926 RESID 87 (H): H 8.761 8.761 9.039 -0.278 RESID 88 (L): N 126.604 126.604 124.996 1.608 RESID 88 (L): HA 4.969 4.969 4.817 0.152 RESID 88 (L): C 173.306 173.306 174.681 -1.375 RESID 88 (L): CA 53.649 53.649 53.760 -0.111 RESID 88 (L): CB 45.288 45.288 45.545 -0.257 RESID 88 (L): H 9.045 9.045 9.270 -0.225 RESID 89 (L): N 124.501 124.501 122.481 2.020 RESID 89 (L): HA 4.721 4.721 5.107 -0.386 RESID 89 (L): C 175.180 175.180 175.247 -0.067 RESID 89 (L): CA 53.738 53.738 53.669 0.069 RESID 89 (L): CB 45.366 45.366 44.228 1.138 RESID 89 (L): H 7.977 7.977 8.069 -0.092 RESID 90 (L): N 127.520 127.520 122.978 4.542 RESID 90 (L): HA 5.289 5.289 5.043 0.246 RESID 90 (L): C 173.616 173.616 174.692 -1.076 RESID 90 (L): CA 54.155 54.155 53.520 0.635 RESID 90 (L): CB 46.020 46.020 46.300 -0.280 RESID 90 (L): H 8.896 8.896 8.852 0.044 RESID 91 (E): N 118.964 118.964 120.636 -1.672 RESID 91 (E): HA 5.086 5.086 5.193 -0.107 RESID 91 (E): C 176.652 176.652 175.956 0.696 RESID 91 (E): CA 53.818 53.818 54.219 -0.401 RESID 91 (E): CB 33.906 33.906 33.550 0.356 RESID 91 (E): H 8.825 8.825 9.063 -0.239 RESID 92 (K): N 128.805 128.805 125.736 3.069 RESID 92 (K): HA 4.369 4.369 4.520 -0.151 RESID 92 (K): C 178.011 178.011 176.477 1.534 RESID 92 (K): CA 56.340 56.340 56.937 -0.597 RESID 92 (K): CB 32.069 32.069 33.264 -1.195 RESID 92 (K): H 9.333 9.333 9.073 0.260 RESID 93 (G): N 117.774 117.774 108.794 8.980 RESID 93 (G): C 173.157 173.157 173.752 -0.595 RESID 93 (G): CA 45.175 45.175 45.160 0.015 RESID 93 (G): H 9.735 9.735 8.818 0.917 RESID 94 (Q): N 116.912 116.912 118.150 -1.238 RESID 94 (Q): HA 4.264 4.264 4.375 -0.111 RESID 94 (Q): C 175.955 175.955 175.321 0.634 RESID 94 (Q): CA 55.501 55.501 54.570 0.931 RESID 94 (Q): CB 29.718 29.718 29.251 0.467 RESID 94 (Q): H 8.243 8.243 8.053 0.190 RESID 95 (S): N 118.157 118.157 116.449 1.708 RESID 95 (S): HA 4.662 4.662 4.683 -0.021 RESID 95 (S): CA 56.615 56.615 56.248 0.367 RESID 95 (S): CB 63.203 63.203 63.204 -0.001 RESID 95 (S): H 8.396 8.396 8.304 0.092 RESID 96 (P): HA 4.477 4.477 4.469 0.008 RESID 96 (P): C 176.303 176.303 175.920 0.383 RESID 96 (P): CA 63.514 63.514 62.785 0.729 RESID 96 (P): CB 31.929 31.929 30.454 1.475 N HA C CA CB H RESID 3 (K): -0.134 0.069 ----- -0.769 -0.692 0.120 RESID 4 (P): ----- -0.311 -0.023 0.264 0.448 ----- RESID 5 (G): 0.081 ----- -0.389 0.251 ----- 0.453 RESID 6 (D): -1.024 0.005 0.169 -0.677 -0.653 0.370 RESID 7 (I): 0.157 0.362 0.661 -0.742 -1.150 -0.112 RESID 8 (F): -0.076 0.030 -2.452 1.144 -0.202 0.536 RESID 9 (E): -3.434 0.272 -0.170 -1.510 2.288 -0.075 RESID 10 (V): -5.208 -0.232 -1.382 0.200 1.131 -0.573 RESID 11 (E): 0.267 -0.058 -0.563 -0.242 0.132 -0.753 RESID 12 (L): -0.817 0.031 -0.653 0.188 2.227 0.070 RESID 13 (A): -3.194 0.426 -0.212 -1.239 -1.027 -0.194 RESID 14 (K): -2.847 -0.553 -0.249 2.700 2.903 -0.083 RESID 15 (N): -0.610 0.288 ----- -1.654 1.407 -0.055 RESID 16 (D): ----- -0.488 -0.230 2.497 -2.555 ----- RESID 17 (N): -6.552 -0.188 -0.889 -0.418 -0.325 0.238 RESID 18 (S): -3.523 0.268 ----- -0.972 0.995 0.269 RESID 19 (L): -0.851 -0.090 -0.054 -0.464 1.094 0.513 RESID 20 (G): 0.032 ----- 2.665 1.915 ----- 0.236 RESID 21 (I): -3.144 -0.154 1.406 0.163 0.119 -0.084 RESID 22 (C): 1.280 0.383 3.117 -5.480 3.960 0.004 RESID 23 (V): 2.200 0.054 -0.346 -0.159 0.254 0.716 RESID 24 (T): 0.329 -0.041 -1.397 -0.102 -0.133 0.546 RESID 25 (G): 1.703 ----- 1.209 -0.622 ----- -0.197 RESID 26 (G): -1.882 ----- 1.142 -1.854 ----- -0.725 RESID 27 (V): -4.107 0.236 0.309 1.089 2.244 -0.115 RESID 28 (N): 3.184 0.339 0.406 -0.636 1.754 0.328 RESID 29 (T): -1.928 0.185 ----- 1.440 1.000 -0.197 RESID 30 (S): -1.711 0.245 0.571 -1.481 0.255 -0.184 RESID 31 (V): 2.792 -0.196 -0.195 1.317 -0.684 0.227 RESID 32 (R): -2.893 0.107 ----- -0.641 -0.469 -0.189 RESID 33 (H): ----- -0.028 -0.476 0.945 -0.084 ----- RESID 34 (G): 2.486 ----- 0.072 1.255 ----- 0.842 RESID 35 (G): -1.322 ----- -3.686 0.616 ----- -0.080 RESID 36 (I): -6.058 0.338 -0.429 -3.928 -0.753 0.170 RESID 37 (Y): -4.644 0.395 0.012 -1.533 1.601 0.057 RESID 38 (V): -1.388 -0.336 -0.193 0.146 -0.000 0.117 RESID 39 (K): 4.730 -0.114 -0.878 -0.384 -0.228 0.541 RESID 40 (A): -1.551 -0.233 -0.237 0.546 0.762 0.040 RESID 41 (V): 0.139 -0.365 0.333 0.671 -2.995 0.276 RESID 42 (I): 0.529 -0.137 ----- 0.820 0.654 -0.311 RESID 43 (P): ----- -0.114 0.784 1.048 0.777 ----- RESID 44 (Q): 0.319 -0.124 0.216 1.490 0.014 -0.116 RESID 45 (G): 1.160 ----- 0.127 0.395 ----- 0.003 RESID 46 (A): -3.144 -0.156 1.209 0.085 -0.261 0.596 RESID 47 (A): -2.073 0.141 1.350 -0.526 0.756 0.029 RESID 48 (E): 5.300 -0.231 -0.993 0.578 0.100 1.081 RESID 49 (S): -1.560 -0.086 -0.880 0.402 -0.528 0.134 RESID 50 (D): -0.078 -0.077 0.278 1.013 2.648 -0.431 RESID 51 (G): -2.601 ----- -0.184 -0.024 ----- -1.154 RESID 52 (R): -1.386 0.180 -0.118 0.737 2.306 0.318 RESID 53 (I): 2.206 -0.470 -1.163 0.780 0.525 0.667 RESID 54 (H): -0.098 -0.084 -0.320 0.462 0.199 -0.282 RESID 55 (K): -0.280 -0.419 -0.399 0.553 -0.304 0.124 RESID 56 (G): -0.613 ----- 0.072 -0.120 ----- 0.636 RESID 57 (D): -0.753 0.047 -0.102 0.765 -0.625 0.350 RESID 58 (R): 0.634 0.028 0.897 0.618 2.067 0.588 RESID 59 (V): -0.441 -0.318 -0.992 -0.668 -0.584 0.126 RESID 60 (L): 3.817 -0.339 1.751 0.951 -0.151 0.870 RESID 61 (A): -0.563 -0.419 -0.155 2.072 -0.608 0.412 RESID 62 (V): 0.975 -0.121 -0.426 -0.748 -0.210 0.243 RESID 63 (N): 0.840 0.236 -0.325 0.086 -1.184 0.951 RESID 64 (G): 1.559 ----- -0.171 0.230 ----- 0.557 RESID 65 (V): 1.138 -0.186 0.231 0.856 -0.769 0.217 RESID 66 (S): -3.274 0.032 2.170 -0.883 0.436 -0.091 RESID 67 (L): -0.404 0.026 -0.507 -0.580 -0.633 -0.115 RESID 68 (E): 4.548 -0.042 0.441 1.385 -0.407 0.522 RESID 69 (G): 3.562 ----- -0.835 0.300 ----- -0.063 RESID 70 (A): -2.692 0.210 2.693 0.456 -0.275 0.357 RESID 71 (T): -0.192 0.005 -1.057 0.112 0.676 0.046 RESID 72 (H): 1.407 -0.263 -0.359 1.983 1.183 0.219 RESID 73 (K): -1.864 -0.012 -0.051 0.579 1.039 0.557 RESID 74 (Q): -2.873 -0.082 1.231 0.124 -0.163 0.078 RESID 75 (A): 0.255 -0.238 -1.215 0.430 0.971 0.217 RESID 76 (V): -0.356 -0.465 2.407 -0.046 -0.443 0.328 RESID 77 (C): -1.876 0.171 -0.382 -1.138 11.130 -0.260 RESID 78 (T): 1.667 -0.202 0.782 1.104 -0.616 0.429 RESID 79 (L): -0.770 -0.198 ----- 0.311 -0.019 0.320 RESID 80 (R): 2.289 0.105 -0.632 -0.098 1.146 -0.190 RESID 81 (N): 0.305 0.129 0.818 -0.201 -0.586 0.010 RESID 82 (T): -2.176 -0.245 1.052 -0.219 0.523 -0.037 RESID 83 (G): 1.084 ----- -1.345 -0.906 ----- -0.283 RESID 84 (Q): -1.807 -0.313 0.222 0.564 -0.221 -0.279 RESID 85 (V): -1.082 -0.004 0.352 0.454 -0.436 -0.001 RESID 86 (V): 1.547 0.039 -1.206 -0.149 0.710 0.132 RESID 87 (H): -0.412 0.048 -0.279 0.037 1.926 -0.278 RESID 88 (L): 1.608 0.152 -1.375 -0.111 -0.257 -0.225 RESID 89 (L): 2.020 -0.386 -0.067 0.069 1.138 -0.092 RESID 90 (L): 4.542 0.246 -1.076 0.635 -0.280 0.044 RESID 91 (E): -1.672 -0.107 0.696 -0.401 0.356 -0.239 RESID 92 (K): 3.069 -0.151 1.534 -0.597 -1.195 0.260 RESID 93 (G): 8.980 ----- -0.595 0.015 ----- 0.917 RESID 94 (Q): -1.238 -0.111 0.634 0.931 0.467 0.190 RESID 95 (S): 1.708 -0.021 ----- 0.367 -0.001 0.092 RESID 96 (P): ----- 0.008 0.383 0.729 1.475 ----- DATA CS_STAT_INFO N RMS: 2.549 ppm Count: 89 Average Difference: 0.210 +/- 2.555 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 108 Average Difference: -0.028 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 87 Average Difference: -0.020 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 95 Average Difference: -0.098 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 1.696 ppm Count: 82 Average Difference: -0.432 +/- 1.650 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 89 Average Difference: -0.126 +/- 0.385 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.318 0.154 RESID 2 (P): C 175.867 175.867 175.868 -0.001 RESID 2 (P): CA 62.840 62.840 62.647 0.193 RESID 2 (P): CB 32.313 32.313 32.204 0.109 RESID 3 (K): N 124.698 124.698 121.025 3.673 RESID 3 (K): HA 4.607 4.607 4.460 0.147 RESID 3 (K): CA 53.607 53.607 54.827 -1.220 RESID 3 (K): CB 31.587 31.587 32.050 -0.463 RESID 3 (K): H 8.933 8.933 8.799 0.134 RESID 4 (P): HA 3.941 3.941 4.242 -0.301 RESID 4 (P): C 177.504 177.504 177.591 -0.087 RESID 4 (P): CA 64.512 64.512 64.496 0.016 RESID 4 (P): CB 31.670 31.670 31.477 0.193 RESID 5 (G): N 113.652 113.652 113.128 0.524 RESID 5 (G): C 174.146 174.146 174.548 -0.402 RESID 5 (G): CA 45.072 45.072 44.825 0.247 RESID 5 (G): H 9.014 9.014 8.572 0.442 RESID 6 (D): N 121.766 121.766 123.267 -1.501 RESID 6 (D): HA 4.671 4.671 4.710 -0.039 RESID 6 (D): C 175.762 175.762 175.867 -0.105 RESID 6 (D): CA 54.899 54.899 55.234 -0.335 RESID 6 (D): CB 41.406 41.406 41.574 -0.168 RESID 6 (D): H 8.489 8.489 7.999 0.490 RESID 7 (I): N 121.794 121.794 122.884 -1.090 RESID 7 (I): HA 5.333 5.333 4.652 0.681 RESID 7 (I): C 176.854 176.854 176.358 0.496 RESID 7 (I): CA 59.632 59.632 61.336 -1.704 RESID 7 (I): CB 38.215 38.215 38.810 -0.595 RESID 7 (I): H 8.368 8.368 8.466 -0.098 RESID 8 (F): N 125.873 125.873 125.406 0.467 RESID 8 (F): HA 5.064 5.064 5.073 -0.009 RESID 8 (F): C 171.167 171.167 173.502 -2.335 RESID 8 (F): CA 55.550 55.550 55.403 0.147 RESID 8 (F): CB 41.333 41.333 41.542 -0.209 RESID 8 (F): H 9.498 9.498 9.171 0.327 RESID 9 (E): N 119.065 119.065 121.629 -2.564 RESID 9 (E): HA 5.215 5.215 4.883 0.332 RESID 9 (E): C 176.019 176.019 175.820 0.199 RESID 9 (E): CA 53.989 53.989 54.976 -0.987 RESID 9 (E): CB 33.411 33.411 31.866 1.546 RESID 9 (E): H 8.502 8.502 8.497 0.005 RESID 10 (V): N 120.078 120.078 123.815 -3.737 RESID 10 (V): HA 4.135 4.135 4.423 -0.288 RESID 10 (V): C 173.177 173.177 174.589 -1.412 RESID 10 (V): CA 61.113 61.113 60.607 0.506 RESID 10 (V): CB 36.781 36.781 34.313 2.468 RESID 10 (V): H 8.581 8.581 8.925 -0.344 RESID 11 (E): N 126.482 126.482 127.159 -0.677 RESID 11 (E): HA 4.999 4.999 5.260 -0.261 RESID 11 (E): C 174.618 174.618 175.055 -0.437 RESID 11 (E): CA 54.814 54.814 54.650 0.164 RESID 11 (E): CB 31.008 31.008 31.250 -0.242 RESID 11 (E): H 7.810 7.810 8.617 -0.807 RESID 12 (L): N 126.093 126.093 126.195 -0.102 RESID 12 (L): HA 4.654 4.654 4.734 -0.080 RESID 12 (L): C 174.013 174.013 174.995 -0.982 RESID 12 (L): CA 53.174 53.174 53.541 -0.367 RESID 12 (L): CB 45.866 45.866 44.456 1.410 RESID 12 (L): H 8.888 8.888 8.706 0.182 RESID 13 (A): N 126.137 126.137 128.197 -2.060 RESID 13 (A): HA 5.101 5.101 4.941 0.160 RESID 13 (A): C 177.290 177.290 177.054 0.236 RESID 13 (A): CA 49.883 49.883 51.191 -1.308 RESID 13 (A): CB 19.409 19.409 20.528 -1.119 RESID 13 (A): H 8.494 8.494 8.508 -0.014 RESID 14 (K): N 120.270 120.270 121.401 -1.131 RESID 14 (K): HA 3.798 3.798 4.544 -0.746 RESID 14 (K): C 176.313 176.313 176.501 -0.188 RESID 14 (K): CA 57.798 57.798 54.763 3.035 RESID 14 (K): CB 33.913 33.913 32.455 1.458 RESID 14 (K): H 8.486 8.486 8.586 -0.100 RESID 15 (N): N 117.746 117.746 118.677 -0.931 RESID 15 (N): HA 4.824 4.824 4.682 0.142 RESID 15 (N): CA 52.779 52.779 53.504 -0.725 RESID 15 (N): CB 40.122 40.122 37.054 3.068 RESID 15 (N): H 8.139 8.139 8.335 -0.196 RESID 16 (D): HA 4.301 4.301 4.747 -0.446 RESID 16 (D): C 175.367 175.367 175.113 0.254 RESID 16 (D): CA 55.452 55.452 54.314 1.138 RESID 16 (D): CB 39.456 39.456 42.713 -3.257 RESID 17 (N): N 111.793 111.793 117.592 -5.799 RESID 17 (N): HA 4.380 4.380 4.835 -0.455 RESID 17 (N): C 174.599 174.599 175.214 -0.615 RESID 17 (N): CA 53.793 53.793 53.580 0.213 RESID 17 (N): CB 38.716 38.716 40.864 -2.148 RESID 17 (N): H 8.698 8.698 8.462 0.236 RESID 18 (S): N 112.321 112.321 118.975 -6.654 RESID 18 (S): HA 4.827 4.827 4.525 0.302 RESID 18 (S): CA 56.795 56.795 58.660 -1.865 RESID 18 (S): CB 64.855 64.855 63.250 1.605 RESID 18 (S): H 7.989 7.989 8.231 -0.242 RESID 19 (L): N 127.097 127.097 127.307 -0.210 RESID 19 (L): HA 4.166 4.166 4.235 -0.069 RESID 19 (L): C 177.329 177.329 177.878 -0.549 RESID 19 (L): CA 56.513 56.513 56.407 0.106 RESID 19 (L): CB 43.319 43.319 42.004 1.315 RESID 19 (L): H 9.247 9.247 8.217 1.030 RESID 20 (G): N 104.340 104.340 105.577 -1.237 RESID 20 (G): C 175.984 175.984 173.746 2.238 RESID 20 (G): CA 46.799 46.799 45.391 1.408 RESID 20 (G): H 8.664 8.664 8.511 0.153 RESID 21 (I): N 115.279 115.279 117.767 -2.488 RESID 21 (I): HA 4.996 4.996 5.195 -0.199 RESID 21 (I): C 175.972 175.972 175.606 0.366 RESID 21 (I): CA 59.781 59.781 59.737 0.044 RESID 21 (I): CB 42.622 42.622 41.275 1.347 RESID 21 (I): H 7.614 7.614 7.754 -0.140 RESID 22 (C): N 122.210 122.210 121.870 0.340 RESID 22 (C): HA 5.271 5.271 5.056 0.215 RESID 22 (C): C 175.904 175.904 173.081 2.823 RESID 22 (C): CA 51.945 51.945 57.462 -5.517 RESID 22 (C): CB 35.192 35.192 30.980 4.212 RESID 22 (C): H 8.506 8.506 8.432 0.074 RESID 23 (V): N 117.739 117.739 115.142 2.597 RESID 23 (V): HA 5.467 5.467 5.377 0.090 RESID 23 (V): C 173.821 173.821 174.222 -0.401 RESID 23 (V): CA 59.820 59.820 60.213 -0.393 RESID 23 (V): CB 35.755 35.755 35.683 0.072 RESID 23 (V): H 9.203 9.203 8.453 0.750 RESID 24 (T): N 114.753 114.753 114.742 0.011 RESID 24 (T): HA 4.649 4.649 4.777 -0.128 RESID 24 (T): C 171.786 171.786 173.151 -1.365 RESID 24 (T): CA 59.529 59.529 59.630 -0.101 RESID 24 (T): CB 70.563 70.563 70.755 -0.192 RESID 24 (T): H 9.237 9.237 8.843 0.394 RESID 25 (G): N 111.927 111.927 110.154 1.773 RESID 25 (G): C 174.099 174.099 173.029 1.070 RESID 25 (G): CA 44.612 44.612 45.043 -0.431 RESID 25 (G): H 8.291 8.291 8.753 -0.462 RESID 26 (G): N 107.140 107.140 110.304 -3.164 RESID 26 (G): C 176.180 176.180 175.035 1.145 RESID 26 (G): CA 43.803 43.803 46.388 -2.585 RESID 26 (G): H 7.545 7.545 8.350 -0.805 RESID 27 (V): N 116.837 116.837 120.005 -3.168 RESID 27 (V): HA 4.126 4.126 3.951 0.175 RESID 27 (V): C 175.764 175.764 175.400 0.364 RESID 27 (V): CA 63.795 63.795 62.301 1.494 RESID 27 (V): CB 31.983 31.983 30.065 1.918 RESID 27 (V): H 8.091 8.091 8.227 -0.136 RESID 28 (N): N 117.997 117.997 115.483 2.514 RESID 28 (N): HA 4.809 4.809 4.463 0.346 RESID 28 (N): C 174.860 174.860 174.382 0.478 RESID 28 (N): CA 53.455 53.455 53.926 -0.471 RESID 28 (N): CB 37.747 37.747 36.989 0.759 RESID 28 (N): H 8.795 8.795 8.271 0.524 RESID 29 (T): N 111.381 111.381 113.730 -2.349 RESID 29 (T): HA 4.689 4.689 4.599 0.090 RESID 29 (T): CA 61.526 61.526 60.659 0.867 RESID 29 (T): CB 70.889 70.889 69.941 0.948 RESID 29 (T): H 7.858 7.858 8.134 -0.276 RESID 30 (S): N 114.070 114.070 115.859 -1.789 RESID 30 (S): HA 4.535 4.535 4.124 0.411 RESID 30 (S): C 174.879 174.879 174.510 0.369 RESID 30 (S): CA 58.380 58.380 60.316 -1.937 RESID 30 (S): CB 63.532 63.532 63.069 0.463 RESID 30 (S): H 8.433 8.433 8.650 -0.217 RESID 31 (V): N 118.337 118.337 115.637 2.700 RESID 31 (V): HA 4.091 4.091 4.116 -0.025 RESID 31 (V): C 176.528 176.528 176.308 0.220 RESID 31 (V): CA 62.145 62.145 61.267 0.878 RESID 31 (V): CB 32.500 32.500 32.436 0.064 RESID 31 (V): H 7.588 7.588 7.400 0.188 RESID 32 (R): N 124.670 124.670 127.483 -2.813 RESID 32 (R): HA 4.011 4.011 4.175 -0.164 RESID 32 (R): CA 57.972 57.972 58.654 -0.682 RESID 32 (R): CB 29.575 29.575 30.170 -0.595 RESID 32 (R): H 8.511 8.511 8.709 -0.198 RESID 33 (H): HA 4.573 4.573 4.558 0.015 RESID 33 (H): C 175.064 175.064 175.781 -0.717 RESID 33 (H): CA 56.831 56.831 55.892 0.939 RESID 33 (H): CB 29.118 29.118 29.898 -0.780 RESID 34 (G): N 109.531 109.531 108.185 1.346 RESID 34 (G): C 174.582 174.582 174.010 0.572 RESID 34 (G): CA 46.581 46.581 45.594 0.987 RESID 34 (G): H 8.471 8.471 7.675 0.796 RESID 35 (G): N 105.151 105.151 106.207 -1.056 RESID 35 (G): C 170.505 170.505 173.824 -3.319 RESID 35 (G): CA 44.577 44.577 44.000 0.577 RESID 35 (G): H 7.833 7.833 7.760 0.073 RESID 36 (I): N 119.676 119.676 122.003 -2.327 RESID 36 (I): HA 4.712 4.712 4.867 -0.155 RESID 36 (I): C 174.641 174.641 175.073 -0.432 RESID 36 (I): CA 57.084 57.084 59.827 -2.743 RESID 36 (I): CB 35.732 35.732 37.064 -1.332 RESID 36 (I): H 8.350 8.350 7.717 0.633 RESID 37 (Y): N 123.307 123.307 127.262 -3.955 RESID 37 (Y): HA 5.307 5.307 5.194 0.114 RESID 37 (Y): C 176.165 176.165 175.897 0.268 RESID 37 (Y): CA 55.847 55.847 56.400 -0.553 RESID 37 (Y): CB 42.329 42.329 41.835 0.494 RESID 37 (Y): H 8.892 8.892 9.321 -0.429 RESID 38 (V): N 120.580 120.580 122.519 -1.939 RESID 38 (V): HA 3.736 3.736 4.063 -0.327 RESID 38 (V): C 175.983 175.983 176.302 -0.319 RESID 38 (V): CA 64.670 64.670 64.591 0.079 RESID 38 (V): CB 31.528 31.528 31.428 0.100 RESID 38 (V): H 9.365 9.365 8.863 0.502 RESID 39 (K): N 133.297 133.297 128.477 4.820 RESID 39 (K): HA 4.385 4.385 4.501 -0.116 RESID 39 (K): C 174.520 174.520 175.230 -0.710 RESID 39 (K): CA 56.509 56.509 56.241 0.268 RESID 39 (K): CB 34.634 34.634 35.254 -0.620 RESID 39 (K): H 9.560 9.560 8.863 0.697 RESID 40 (A): N 118.155 118.155 121.274 -3.119 RESID 40 (A): HA 4.505 4.505 4.694 -0.189 RESID 40 (A): C 174.639 174.639 175.029 -0.390 RESID 40 (A): CA 51.795 51.795 51.363 0.432 RESID 40 (A): CB 22.480 22.480 21.748 0.732 RESID 40 (A): H 7.498 7.498 7.488 0.010 RESID 41 (V): N 121.634 121.634 122.108 -0.474 RESID 41 (V): HA 4.409 4.409 4.752 -0.343 RESID 41 (V): C 175.829 175.829 175.745 0.084 RESID 41 (V): CA 61.304 61.304 61.158 0.145 RESID 41 (V): CB 32.195 32.195 34.759 -2.564 RESID 41 (V): H 8.634 8.634 8.330 0.304 RESID 42 (I): N 128.094 128.094 128.608 -0.514 RESID 42 (I): HA 4.146 4.146 4.298 -0.152 RESID 42 (I): CA 58.646 58.646 59.395 -0.749 RESID 42 (I): CB 38.005 38.005 38.385 -0.380 RESID 42 (I): H 7.944 7.944 8.664 -0.720 RESID 43 (P): HA 4.451 4.451 4.669 -0.218 RESID 43 (P): C 177.234 177.234 176.457 0.777 RESID 43 (P): CA 64.197 64.197 63.353 0.844 RESID 43 (P): CB 31.845 31.845 30.969 0.876 RESID 44 (Q): N 116.825 116.825 116.401 0.424 RESID 44 (Q): HA 3.849 3.849 3.872 -0.023 RESID 44 (Q): C 175.752 175.752 175.582 0.170 RESID 44 (Q): CA 58.132 58.132 56.526 1.606 RESID 44 (Q): CB 26.474 26.474 26.817 -0.343 RESID 44 (Q): H 9.345 9.345 8.603 0.742 RESID 45 (G): N 106.186 106.186 104.833 1.353 RESID 45 (G): C 174.374 174.374 174.291 0.083 RESID 45 (G): CA 44.724 44.724 44.099 0.625 RESID 45 (G): H 7.887 7.887 7.806 0.081 RESID 46 (A): N 120.843 120.843 124.469 -3.626 RESID 46 (A): HA 4.059 4.059 3.933 0.126 RESID 46 (A): C 180.628 180.628 179.222 1.406 RESID 46 (A): CA 55.035 55.035 55.488 -0.453 RESID 46 (A): CB 18.622 18.622 18.787 -0.165 RESID 46 (A): H 8.907 8.907 8.624 0.283 RESID 47 (A): N 118.721 118.721 120.278 -1.557 RESID 47 (A): HA 4.071 4.071 4.001 0.070 RESID 47 (A): C 180.589 180.589 179.469 1.120 RESID 47 (A): CA 54.846 54.846 55.134 -0.288 RESID 47 (A): CB 18.769 18.769 18.096 0.673 RESID 47 (A): H 7.856 7.856 7.909 -0.053 RESID 48 (E): N 124.373 124.373 119.212 5.161 RESID 48 (E): HA 3.809 3.809 4.120 -0.311 RESID 48 (E): C 178.120 178.120 179.065 -0.945 RESID 48 (E): CA 59.857 59.857 58.927 0.930 RESID 48 (E): CB 29.619 29.619 29.591 0.028 RESID 48 (E): H 9.195 9.195 8.188 1.007 RESID 49 (S): N 113.220 113.220 114.334 -1.114 RESID 49 (S): HA 4.099 4.099 4.185 -0.086 RESID 49 (S): C 175.707 175.707 176.260 -0.553 RESID 49 (S): CA 61.168 61.168 60.739 0.429 RESID 49 (S): CB 62.775 62.775 63.233 -0.458 RESID 49 (S): H 8.020 8.020 8.445 -0.425 RESID 50 (D): N 120.022 120.022 119.907 0.115 RESID 50 (D): HA 4.380 4.380 4.510 -0.130 RESID 50 (D): C 177.650 177.650 177.487 0.163 RESID 50 (D): CA 57.197 57.197 55.672 1.525 RESID 50 (D): CB 44.235 44.235 41.597 2.638 RESID 50 (D): H 7.579 7.579 7.659 -0.080 RESID 51 (G): N 102.979 102.979 106.248 -3.269 RESID 51 (G): C 175.026 175.026 175.437 -0.411 RESID 51 (G): CA 46.346 46.346 45.500 0.846 RESID 51 (G): H 7.364 7.364 8.055 -0.691 RESID 52 (R): N 117.501 117.501 119.842 -2.341 RESID 52 (R): HA 4.308 4.308 4.284 0.024 RESID 52 (R): C 175.898 175.898 176.513 -0.615 RESID 52 (R): CA 57.904 57.904 57.999 -0.095 RESID 52 (R): CB 32.999 32.999 31.069 1.930 RESID 52 (R): H 7.958 7.958 7.895 0.063 RESID 53 (I): N 120.028 120.028 118.396 1.632 RESID 53 (I): HA 4.232 4.232 4.311 -0.079 RESID 53 (I): C 173.773 173.773 174.782 -1.009 RESID 53 (I): CA 61.429 61.429 61.064 0.365 RESID 53 (I): CB 39.699 39.699 38.751 0.948 RESID 53 (I): H 8.223 8.223 7.731 0.492 RESID 54 (H): N 123.681 123.681 122.437 1.244 RESID 54 (H): HA 4.801 4.801 5.094 -0.293 RESID 54 (H): C 173.826 173.826 173.767 0.059 RESID 54 (H): CA 54.885 54.885 53.783 1.102 RESID 54 (H): CB 33.499 33.499 32.023 1.476 RESID 54 (H): H 9.073 9.073 9.305 -0.232 RESID 55 (K): N 120.814 120.814 121.793 -0.979 RESID 55 (K): HA 3.610 3.610 3.927 -0.317 RESID 55 (K): C 177.014 177.014 176.801 0.213 RESID 55 (K): CA 58.433 58.433 58.092 0.341 RESID 55 (K): CB 32.360 32.360 32.444 -0.084 RESID 55 (K): H 8.715 8.715 8.775 -0.060 RESID 56 (G): N 114.423 114.423 114.883 -0.460 RESID 56 (G): C 174.469 174.469 174.453 0.016 RESID 56 (G): CA 44.838 44.838 44.900 -0.062 RESID 56 (G): H 9.128 9.128 8.429 0.699 RESID 57 (D): N 121.735 121.735 122.624 -0.889 RESID 57 (D): HA 4.883 4.883 4.600 0.283 RESID 57 (D): C 174.808 174.808 174.586 0.222 RESID 57 (D): CA 55.827 55.827 55.637 0.190 RESID 57 (D): CB 41.055 41.055 41.811 -0.756 RESID 57 (D): H 8.033 8.033 7.615 0.418 RESID 58 (R): N 123.530 123.530 121.724 1.806 RESID 58 (R): HA 4.638 4.638 4.402 0.236 RESID 58 (R): C 175.641 175.641 174.518 1.123 RESID 58 (R): CA 54.700 54.700 54.727 -0.027 RESID 58 (R): CB 33.631 33.631 31.934 1.697 RESID 58 (R): H 9.097 9.097 8.451 0.646 RESID 59 (V): N 126.202 126.202 124.427 1.775 RESID 59 (V): HA 3.905 3.905 4.397 -0.492 RESID 59 (V): C 174.515 174.515 175.144 -0.629 RESID 59 (V): CA 62.152 62.152 61.550 0.602 RESID 59 (V): CB 31.074 31.074 33.031 -1.957 RESID 59 (V): H 8.898 8.898 8.711 0.187 RESID 60 (L): N 127.209 127.209 121.714 5.495 RESID 60 (L): HA 4.320 4.320 4.910 -0.590 RESID 60 (L): C 178.352 178.352 176.080 2.272 RESID 60 (L): CA 56.161 56.161 54.999 1.162 RESID 60 (L): CB 42.625 42.625 43.397 -0.772 RESID 60 (L): H 9.193 9.193 8.751 0.442 RESID 61 (A): N 118.965 118.965 119.904 -0.939 RESID 61 (A): HA 4.939 4.939 5.389 -0.450 RESID 61 (A): C 175.332 175.332 175.378 -0.046 RESID 61 (A): CA 52.292 52.292 50.194 2.098 RESID 61 (A): CB 22.086 22.086 22.768 -0.682 RESID 61 (A): H 7.759 7.759 7.414 0.345 RESID 62 (V): N 119.695 119.695 119.147 0.548 RESID 62 (V): HA 4.484 4.484 4.608 -0.124 RESID 62 (V): C 175.538 175.538 175.959 -0.421 RESID 62 (V): CA 60.537 60.537 61.396 -0.859 RESID 62 (V): CB 33.961 33.961 34.300 -0.339 RESID 62 (V): H 8.218 8.218 8.175 0.043 RESID 63 (N): N 128.940 128.940 127.932 1.008 RESID 63 (N): HA 4.571 4.571 4.388 0.183 RESID 63 (N): C 175.155 175.155 175.617 -0.462 RESID 63 (N): CA 54.459 54.459 54.329 0.130 RESID 63 (N): CB 36.919 36.919 38.139 -1.220 RESID 63 (N): H 10.387 10.387 9.418 0.969 RESID 64 (G): N 103.432 103.432 102.147 1.285 RESID 64 (G): C 173.902 173.902 174.081 -0.179 RESID 64 (G): CA 45.197 45.197 45.096 0.101 RESID 64 (G): H 9.094 9.094 8.613 0.481 RESID 65 (V): N 123.418 123.418 121.961 1.457 RESID 65 (V): HA 3.976 3.976 4.204 -0.228 RESID 65 (V): C 175.675 175.675 175.412 0.263 RESID 65 (V): CA 62.062 62.062 61.052 1.010 RESID 65 (V): CB 31.829 31.829 32.841 -1.012 RESID 65 (V): H 7.948 7.948 7.762 0.186 RESID 66 (S): N 121.122 121.122 124.043 -2.921 RESID 66 (S): HA 4.365 4.365 4.480 -0.115 RESID 66 (S): C 176.402 176.402 174.886 1.516 RESID 66 (S): CA 58.310 58.310 58.865 -0.555 RESID 66 (S): CB 63.651 63.651 63.159 0.492 RESID 66 (S): H 8.671 8.671 8.751 -0.080 RESID 67 (L): N 125.351 125.351 125.804 -0.453 RESID 67 (L): HA 4.440 4.440 4.251 0.189 RESID 67 (L): C 176.359 176.359 177.520 -1.161 RESID 67 (L): CA 53.867 53.867 56.430 -2.563 RESID 67 (L): CB 40.981 40.981 42.056 -1.075 RESID 67 (L): H 8.205 8.205 8.208 -0.003 RESID 68 (E): N 123.211 123.211 118.409 4.802 RESID 68 (E): HA 4.046 4.046 3.957 0.089 RESID 68 (E): C 177.820 177.820 177.642 0.178 RESID 68 (E): CA 58.535 58.535 57.954 0.581 RESID 68 (E): CB 29.080 29.080 29.637 -0.557 RESID 68 (E): H 8.300 8.300 7.802 0.498 RESID 69 (G): N 115.507 115.507 111.726 3.781 RESID 69 (G): C 173.652 173.652 174.277 -0.625 RESID 69 (G): CA 45.347 45.347 44.841 0.506 RESID 69 (G): H 8.945 8.945 9.034 -0.089 RESID 70 (A): N 122.308 122.308 125.008 -2.700 RESID 70 (A): HA 4.490 4.490 4.465 0.025 RESID 70 (A): C 179.583 179.583 176.607 2.976 RESID 70 (A): CA 52.484 52.484 51.998 0.486 RESID 70 (A): CB 19.588 19.588 19.820 -0.232 RESID 70 (A): H 7.882 7.882 7.788 0.094 RESID 71 (T): N 111.173 111.173 111.424 -0.251 RESID 71 (T): HA 4.526 4.526 4.345 0.181 RESID 71 (T): C 174.660 174.660 175.824 -1.164 RESID 71 (T): CA 60.732 60.732 60.958 -0.226 RESID 71 (T): CB 71.196 71.196 70.438 0.758 RESID 71 (T): H 8.185 8.185 7.977 0.208 RESID 72 (H): N 121.107 121.107 119.917 1.190 RESID 72 (H): HA 4.001 4.001 4.498 -0.497 RESID 72 (H): C 176.702 176.702 177.382 -0.680 RESID 72 (H): CA 61.452 61.452 59.399 2.053 RESID 72 (H): CB 30.309 30.309 29.038 1.271 RESID 72 (H): H 9.077 9.077 8.924 0.153 RESID 73 (K): N 116.672 116.672 118.965 -2.293 RESID 73 (K): HA 3.756 3.756 3.697 0.059 RESID 73 (K): C 178.603 178.603 178.945 -0.342 RESID 73 (K): CA 60.022 60.022 60.203 -0.181 RESID 73 (K): CB 32.460 32.460 31.626 0.834 RESID 73 (K): H 8.473 8.473 7.606 0.867 RESID 74 (Q): N 116.558 116.558 118.258 -1.700 RESID 74 (Q): HA 3.932 3.932 4.034 -0.102 RESID 74 (Q): C 179.891 179.891 178.674 1.217 RESID 74 (Q): CA 58.571 58.571 58.503 0.068 RESID 74 (Q): CB 28.325 28.325 28.620 -0.295 RESID 74 (Q): H 7.568 7.568 7.652 -0.084 RESID 75 (A): N 123.337 123.337 123.262 0.075 RESID 75 (A): HA 3.794 3.794 4.032 -0.238 RESID 75 (A): C 178.309 178.309 179.423 -1.114 RESID 75 (A): CA 55.668 55.668 55.225 0.443 RESID 75 (A): CB 19.368 19.368 18.368 1.000 RESID 75 (A): H 8.320 8.320 8.178 0.142 RESID 76 (V): N 118.172 118.172 118.480 -0.308 RESID 76 (V): HA 3.187 3.187 3.705 -0.518 RESID 76 (V): C 179.705 179.705 177.304 2.401 RESID 76 (V): CA 67.152 67.152 66.936 0.216 RESID 76 (V): CB 31.175 31.175 31.566 -0.391 RESID 76 (V): H 8.122 8.122 7.887 0.235 RESID 77 (C): N 116.979 116.979 118.727 -1.748 RESID 77 (C): HA 4.201 4.201 4.007 0.194 RESID 77 (C): C 177.004 177.004 177.214 -0.210 RESID 77 (C): CA 61.892 61.892 61.814 0.078 RESID 77 (C): CB 36.543 36.543 25.137 11.406 RESID 77 (C): H 8.327 8.327 8.186 0.141 RESID 78 (T): N 117.521 117.521 116.331 1.190 RESID 78 (T): HA 3.867 3.867 4.039 -0.172 RESID 78 (T): C 176.306 176.306 177.073 -0.767 RESID 78 (T): CA 67.197 67.197 66.708 0.489 RESID 78 (T): CB 68.145 68.145 68.186 -0.041 RESID 78 (T): H 8.259 8.259 8.331 -0.072 RESID 79 (L): N 119.714 119.714 122.603 -2.889 RESID 79 (L): HA 3.836 3.836 3.893 -0.057 RESID 79 (L): CA 57.950 57.950 58.326 -0.376 RESID 79 (L): CB 41.628 41.628 41.121 0.507 RESID 79 (L): H 7.748 7.748 7.507 0.241 RESID 80 (R): N 119.613 119.613 115.610 4.003 RESID 80 (R): HA 4.115 4.115 4.024 0.091 RESID 80 (R): C 177.905 177.905 177.445 0.460 RESID 80 (R): CA 58.462 58.462 58.871 -0.409 RESID 80 (R): CB 30.770 30.770 29.995 0.775 RESID 80 (R): H 7.944 7.944 7.773 0.171 RESID 81 (N): N 119.257 119.257 114.549 4.708 RESID 81 (N): HA 4.961 4.961 4.900 0.061 RESID 81 (N): C 175.030 175.030 175.446 -0.416 RESID 81 (N): CA 52.806 52.806 52.890 -0.084 RESID 81 (N): CB 37.454 37.454 39.307 -1.853 RESID 81 (N): H 7.843 7.843 7.812 0.031 RESID 82 (T): N 109.817 109.817 114.176 -4.359 RESID 82 (T): HA 4.391 4.391 4.433 -0.042 RESID 82 (T): C 175.114 175.114 175.217 -0.103 RESID 82 (T): CA 60.155 60.155 62.195 -2.040 RESID 82 (T): CB 72.327 72.327 70.210 2.117 RESID 82 (T): H 7.514 7.514 7.631 -0.117 RESID 83 (G): N 109.536 109.536 106.969 2.567 RESID 83 (G): C 173.492 173.492 175.132 -1.640 RESID 83 (G): CA 44.126 44.126 43.956 0.170 RESID 83 (G): H 8.406 8.406 8.438 -0.032 RESID 84 (Q): N 117.293 117.293 117.452 -0.159 RESID 84 (Q): HA 3.968 3.968 4.167 -0.199 RESID 84 (Q): C 175.351 175.351 175.404 -0.053 RESID 84 (Q): CA 58.512 58.512 57.627 0.885 RESID 84 (Q): CB 29.023 29.023 29.153 -0.130 RESID 84 (Q): H 8.218 8.218 8.567 -0.349 RESID 85 (V): N 116.238 116.238 119.095 -2.857 RESID 85 (V): HA 4.692 4.692 4.498 0.194 RESID 85 (V): C 175.864 175.864 174.754 1.110 RESID 85 (V): CA 61.342 61.342 61.489 -0.147 RESID 85 (V): CB 33.374 33.374 33.466 -0.092 RESID 85 (V): H 7.715 7.715 7.608 0.107 RESID 86 (V): N 128.273 128.273 126.230 2.043 RESID 86 (V): HA 4.524 4.524 4.337 0.187 RESID 86 (V): C 173.320 173.320 174.292 -0.972 RESID 86 (V): CA 60.786 60.786 60.378 0.408 RESID 86 (V): CB 35.105 35.105 36.070 -0.965 RESID 86 (V): H 9.034 9.034 8.399 0.635 RESID 87 (H): N 126.224 126.224 122.887 3.337 RESID 87 (H): HA 5.037 5.037 5.028 0.009 RESID 87 (H): C 174.442 174.442 174.448 -0.006 RESID 87 (H): CA 55.758 55.758 54.437 1.321 RESID 87 (H): CB 31.501 31.501 30.883 0.618 RESID 87 (H): H 8.761 8.761 8.615 0.146 RESID 88 (L): N 126.604 126.604 124.509 2.095 RESID 88 (L): HA 4.969 4.969 4.836 0.133 RESID 88 (L): C 173.306 173.306 174.560 -1.254 RESID 88 (L): CA 53.649 53.649 53.546 0.103 RESID 88 (L): CB 45.288 45.288 45.157 0.131 RESID 88 (L): H 9.045 9.045 9.208 -0.163 RESID 89 (L): N 124.501 124.501 124.211 0.290 RESID 89 (L): HA 4.721 4.721 4.749 -0.028 RESID 89 (L): C 175.180 175.180 174.317 0.863 RESID 89 (L): CA 53.738 53.738 53.393 0.345 RESID 89 (L): CB 45.366 45.366 44.828 0.538 RESID 89 (L): H 7.977 7.977 8.638 -0.661 RESID 90 (L): N 127.520 127.520 125.782 1.738 RESID 90 (L): HA 5.289 5.289 4.875 0.414 RESID 90 (L): C 173.616 173.616 174.511 -0.895 RESID 90 (L): CA 54.155 54.155 53.694 0.461 RESID 90 (L): CB 46.020 46.020 46.331 -0.311 RESID 90 (L): H 8.896 8.896 8.704 0.192 RESID 91 (E): N 118.964 118.964 120.405 -1.441 RESID 91 (E): HA 5.086 5.086 5.072 0.014 RESID 91 (E): C 176.652 176.652 175.743 0.909 RESID 91 (E): CA 53.818 53.818 54.446 -0.628 RESID 91 (E): CB 33.906 33.906 33.459 0.447 RESID 91 (E): H 8.825 8.825 8.058 0.767 RESID 92 (K): N 128.805 128.805 125.598 3.207 RESID 92 (K): HA 4.369 4.369 4.573 -0.204 RESID 92 (K): C 178.011 178.011 176.222 1.789 RESID 92 (K): CA 56.340 56.340 56.199 0.141 RESID 92 (K): CB 32.069 32.069 33.193 -1.124 RESID 92 (K): H 9.333 9.333 9.115 0.218 RESID 93 (G): N 117.774 117.774 109.108 8.666 RESID 93 (G): C 173.157 173.157 173.826 -0.669 RESID 93 (G): CA 45.175 45.175 44.870 0.305 RESID 93 (G): H 9.735 9.735 8.579 1.156 RESID 94 (Q): N 116.912 116.912 119.622 -2.710 RESID 94 (Q): HA 4.264 4.264 4.748 -0.484 RESID 94 (Q): C 175.955 175.955 176.406 -0.451 RESID 94 (Q): CA 55.501 55.501 55.495 0.006 RESID 94 (Q): CB 29.718 29.718 29.451 0.267 RESID 94 (Q): H 8.243 8.243 8.250 -0.007 RESID 95 (S): N 118.157 118.157 121.249 -3.092 RESID 95 (S): HA 4.662 4.662 4.790 -0.128 RESID 95 (S): CA 56.615 56.615 57.168 -0.553 RESID 95 (S): CB 63.203 63.203 63.111 0.092 RESID 95 (S): H 8.396 8.396 8.472 -0.076 RESID 96 (P): HA 4.477 4.477 4.500 -0.023 RESID 96 (P): C 176.303 176.303 176.325 -0.022 RESID 96 (P): CA 63.514 63.514 62.884 0.630 RESID 96 (P): CB 31.929 31.929 32.123 -0.194 N HA C CA CB H RESID 3 (K): 3.673 0.147 ----- -1.220 -0.463 0.134 RESID 4 (P): ----- -0.301 -0.087 0.016 0.193 ----- RESID 5 (G): 0.524 ----- -0.402 0.247 ----- 0.442 RESID 6 (D): -1.501 -0.039 -0.105 -0.335 -0.168 0.490 RESID 7 (I): -1.090 0.681 0.496 -1.704 -0.595 -0.098 RESID 8 (F): 0.467 -0.009 -2.335 0.147 -0.209 0.327 RESID 9 (E): -2.564 0.332 0.199 -0.987 1.546 0.005 RESID 10 (V): -3.737 -0.288 -1.412 0.506 2.468 -0.344 RESID 11 (E): -0.677 -0.261 -0.437 0.164 -0.242 -0.807 RESID 12 (L): -0.102 -0.080 -0.982 -0.367 1.410 0.182 RESID 13 (A): -2.060 0.160 0.236 -1.308 -1.119 -0.014 RESID 14 (K): -1.131 -0.746 -0.188 3.035 1.458 -0.100 RESID 15 (N): -0.931 0.142 ----- -0.725 3.068 -0.196 RESID 16 (D): ----- -0.446 0.254 1.138 -3.257 ----- RESID 17 (N): -5.799 -0.455 -0.615 0.213 -2.148 0.236 RESID 18 (S): -6.654 0.302 ----- -1.865 1.605 -0.242 RESID 19 (L): -0.210 -0.069 -0.549 0.106 1.315 1.030 RESID 20 (G): -1.237 ----- 2.238 1.408 ----- 0.153 RESID 21 (I): -2.488 -0.199 0.366 0.044 1.347 -0.140 RESID 22 (C): 0.340 0.215 2.823 -5.517 4.212 0.074 RESID 23 (V): 2.597 0.090 -0.401 -0.393 0.072 0.750 RESID 24 (T): 0.011 -0.128 -1.365 -0.101 -0.192 0.394 RESID 25 (G): 1.773 ----- 1.070 -0.431 ----- -0.462 RESID 26 (G): -3.164 ----- 1.145 -2.585 ----- -0.805 RESID 27 (V): -3.168 0.175 0.364 1.494 1.918 -0.136 RESID 28 (N): 2.514 0.346 0.478 -0.471 0.759 0.524 RESID 29 (T): -2.349 0.090 ----- 0.867 0.948 -0.276 RESID 30 (S): -1.789 0.411 0.369 -1.937 0.463 -0.217 RESID 31 (V): 2.700 -0.025 0.220 0.878 0.064 0.188 RESID 32 (R): -2.813 -0.164 ----- -0.682 -0.595 -0.198 RESID 33 (H): ----- 0.015 -0.717 0.939 -0.780 ----- RESID 34 (G): 1.346 ----- 0.572 0.987 ----- 0.796 RESID 35 (G): -1.056 ----- -3.319 0.577 ----- 0.073 RESID 36 (I): -2.327 -0.155 -0.432 -2.743 -1.332 0.633 RESID 37 (Y): -3.955 0.114 0.268 -0.553 0.494 -0.429 RESID 38 (V): -1.939 -0.327 -0.319 0.079 0.100 0.502 RESID 39 (K): 4.820 -0.116 -0.710 0.268 -0.620 0.697 RESID 40 (A): -3.119 -0.189 -0.390 0.432 0.732 0.010 RESID 41 (V): -0.474 -0.343 0.084 0.145 -2.564 0.304 RESID 42 (I): -0.514 -0.152 ----- -0.749 -0.380 -0.720 RESID 43 (P): ----- -0.218 0.777 0.844 0.876 ----- RESID 44 (Q): 0.424 -0.023 0.170 1.606 -0.343 0.742 RESID 45 (G): 1.353 ----- 0.083 0.625 ----- 0.081 RESID 46 (A): -3.626 0.126 1.406 -0.453 -0.165 0.283 RESID 47 (A): -1.557 0.070 1.120 -0.288 0.673 -0.053 RESID 48 (E): 5.161 -0.311 -0.945 0.930 0.028 1.007 RESID 49 (S): -1.114 -0.086 -0.553 0.429 -0.458 -0.425 RESID 50 (D): 0.115 -0.130 0.163 1.525 2.638 -0.080 RESID 51 (G): -3.269 ----- -0.411 0.846 ----- -0.691 RESID 52 (R): -2.341 0.024 -0.615 -0.095 1.930 0.063 RESID 53 (I): 1.632 -0.079 -1.009 0.365 0.948 0.492 RESID 54 (H): 1.244 -0.293 0.059 1.102 1.476 -0.232 RESID 55 (K): -0.979 -0.317 0.213 0.341 -0.084 -0.060 RESID 56 (G): -0.460 ----- 0.016 -0.062 ----- 0.699 RESID 57 (D): -0.889 0.283 0.222 0.190 -0.756 0.418 RESID 58 (R): 1.806 0.236 1.123 -0.027 1.697 0.646 RESID 59 (V): 1.775 -0.492 -0.629 0.602 -1.957 0.187 RESID 60 (L): 5.495 -0.590 2.272 1.162 -0.772 0.442 RESID 61 (A): -0.939 -0.450 -0.046 2.098 -0.682 0.345 RESID 62 (V): 0.548 -0.124 -0.421 -0.859 -0.339 0.043 RESID 63 (N): 1.008 0.183 -0.462 0.130 -1.220 0.969 RESID 64 (G): 1.285 ----- -0.179 0.101 ----- 0.481 RESID 65 (V): 1.457 -0.228 0.263 1.010 -1.012 0.186 RESID 66 (S): -2.921 -0.115 1.516 -0.555 0.492 -0.080 RESID 67 (L): -0.453 0.189 -1.161 -2.563 -1.075 -0.003 RESID 68 (E): 4.802 0.089 0.178 0.581 -0.557 0.498 RESID 69 (G): 3.781 ----- -0.625 0.506 ----- -0.089 RESID 70 (A): -2.700 0.025 2.976 0.486 -0.232 0.094 RESID 71 (T): -0.251 0.181 -1.164 -0.226 0.758 0.208 RESID 72 (H): 1.190 -0.497 -0.680 2.053 1.271 0.153 RESID 73 (K): -2.293 0.059 -0.342 -0.181 0.834 0.867 RESID 74 (Q): -1.700 -0.102 1.217 0.068 -0.295 -0.084 RESID 75 (A): 0.075 -0.238 -1.114 0.443 1.000 0.142 RESID 76 (V): -0.308 -0.518 2.401 0.216 -0.391 0.235 RESID 77 (C): -1.748 0.194 -0.210 0.078 11.406 0.141 RESID 78 (T): 1.190 -0.172 -0.767 0.489 -0.041 -0.072 RESID 79 (L): -2.889 -0.057 ----- -0.376 0.507 0.241 RESID 80 (R): 4.003 0.091 0.460 -0.409 0.775 0.171 RESID 81 (N): 4.708 0.061 -0.416 -0.084 -1.853 0.031 RESID 82 (T): -4.359 -0.042 -0.103 -2.040 2.117 -0.117 RESID 83 (G): 2.567 ----- -1.640 0.170 ----- -0.032 RESID 84 (Q): -0.159 -0.199 -0.053 0.885 -0.130 -0.349 RESID 85 (V): -2.857 0.194 1.110 -0.147 -0.092 0.107 RESID 86 (V): 2.043 0.187 -0.972 0.408 -0.965 0.635 RESID 87 (H): 3.337 0.009 -0.006 1.321 0.618 0.146 RESID 88 (L): 2.095 0.133 -1.254 0.103 0.131 -0.163 RESID 89 (L): 0.290 -0.028 0.863 0.345 0.538 -0.661 RESID 90 (L): 1.738 0.414 -0.895 0.461 -0.311 0.192 RESID 91 (E): -1.441 0.014 0.909 -0.628 0.447 0.767 RESID 92 (K): 3.207 -0.204 1.789 0.141 -1.124 0.218 RESID 93 (G): 8.666 ----- -0.669 0.305 ----- 1.156 RESID 94 (Q): -2.710 -0.484 -0.451 0.006 0.267 -0.007 RESID 95 (S): -3.092 -0.128 ----- -0.553 0.092 -0.076 RESID 96 (P): ----- -0.023 -0.022 0.630 -0.194 ----- DATA CS_STAT_INFO N RMS: 2.676 ppm Count: 89 Average Difference: 0.159 +/- 2.687 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 108 Average Difference: -0.007 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 87 Average Difference: 0.001 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 95 Average Difference: -0.034 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.758 ppm Count: 82 Average Difference: -0.318 +/- 1.740 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 89 Average Difference: -0.141 +/- 0.414 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.553 -0.081 RESID 2 (P): C 175.867 175.867 176.120 -0.253 RESID 2 (P): CA 62.840 62.840 62.614 0.226 RESID 2 (P): CB 32.313 32.313 33.278 -0.965 RESID 3 (K): N 124.698 124.698 120.972 3.726 RESID 3 (K): HA 4.607 4.607 4.653 -0.046 RESID 3 (K): CA 53.607 53.607 53.827 -0.220 RESID 3 (K): CB 31.587 31.587 32.972 -1.385 RESID 3 (K): H 8.933 8.933 8.256 0.677 RESID 4 (P): HA 3.941 3.941 4.147 -0.206 RESID 4 (P): C 177.504 177.504 177.270 0.234 RESID 4 (P): CA 64.512 64.512 64.003 0.509 RESID 4 (P): CB 31.670 31.670 31.449 0.221 RESID 5 (G): N 113.652 113.652 113.254 0.398 RESID 5 (G): C 174.146 174.146 173.979 0.167 RESID 5 (G): CA 45.072 45.072 44.747 0.325 RESID 5 (G): H 9.014 9.014 8.707 0.307 RESID 6 (D): N 121.766 121.766 122.593 -0.827 RESID 6 (D): HA 4.671 4.671 4.686 -0.015 RESID 6 (D): C 175.762 175.762 175.644 0.118 RESID 6 (D): CA 54.899 54.899 54.551 0.348 RESID 6 (D): CB 41.406 41.406 42.103 -0.698 RESID 6 (D): H 8.489 8.489 7.758 0.731 RESID 7 (I): N 121.794 121.794 125.045 -3.251 RESID 7 (I): HA 5.333 5.333 5.035 0.298 RESID 7 (I): C 176.854 176.854 176.181 0.673 RESID 7 (I): CA 59.632 59.632 60.647 -1.015 RESID 7 (I): CB 38.215 38.215 39.189 -0.974 RESID 7 (I): H 8.368 8.368 8.351 0.017 RESID 8 (F): N 125.873 125.873 124.950 0.923 RESID 8 (F): HA 5.064 5.064 5.073 -0.009 RESID 8 (F): C 171.167 171.167 173.846 -2.679 RESID 8 (F): CA 55.550 55.550 55.413 0.137 RESID 8 (F): CB 41.333 41.333 41.634 -0.301 RESID 8 (F): H 9.498 9.498 8.799 0.699 RESID 9 (E): N 119.065 119.065 120.648 -1.583 RESID 9 (E): HA 5.215 5.215 5.064 0.151 RESID 9 (E): C 176.019 176.019 176.303 -0.284 RESID 9 (E): CA 53.989 53.989 55.434 -1.445 RESID 9 (E): CB 33.411 33.411 31.503 1.908 RESID 9 (E): H 8.502 8.502 8.570 -0.068 RESID 10 (V): N 120.078 120.078 124.559 -4.481 RESID 10 (V): HA 4.135 4.135 4.405 -0.270 RESID 10 (V): C 173.177 173.177 174.274 -1.097 RESID 10 (V): CA 61.113 61.113 60.900 0.213 RESID 10 (V): CB 36.781 36.781 35.049 1.732 RESID 10 (V): H 8.581 8.581 9.055 -0.474 RESID 11 (E): N 126.482 126.482 127.123 -0.641 RESID 11 (E): HA 4.999 4.999 5.110 -0.111 RESID 11 (E): C 174.618 174.618 175.170 -0.552 RESID 11 (E): CA 54.814 54.814 54.593 0.221 RESID 11 (E): CB 31.008 31.008 30.829 0.179 RESID 11 (E): H 7.810 7.810 8.597 -0.787 RESID 12 (L): N 126.093 126.093 125.493 0.600 RESID 12 (L): HA 4.654 4.654 4.664 -0.010 RESID 12 (L): C 174.013 174.013 175.003 -0.990 RESID 12 (L): CA 53.174 53.174 53.186 -0.012 RESID 12 (L): CB 45.866 45.866 44.053 1.813 RESID 12 (L): H 8.888 8.888 8.827 0.061 RESID 13 (A): N 126.137 126.137 129.701 -3.564 RESID 13 (A): HA 5.101 5.101 4.496 0.605 RESID 13 (A): C 177.290 177.290 176.035 1.255 RESID 13 (A): CA 49.883 49.883 52.043 -2.160 RESID 13 (A): CB 19.409 19.409 18.691 0.718 RESID 13 (A): H 8.494 8.494 8.735 -0.241 RESID 14 (K): N 120.270 120.270 123.722 -3.452 RESID 14 (K): HA 3.798 3.798 4.541 -0.743 RESID 14 (K): C 176.313 176.313 176.318 -0.005 RESID 14 (K): CA 57.798 57.798 54.782 3.015 RESID 14 (K): CB 33.913 33.913 33.661 0.252 RESID 14 (K): H 8.486 8.486 8.599 -0.113 RESID 15 (N): N 117.746 117.746 119.210 -1.464 RESID 15 (N): HA 4.824 4.824 4.572 0.252 RESID 15 (N): CA 52.779 52.779 53.654 -0.875 RESID 15 (N): CB 40.122 40.122 39.346 0.776 RESID 15 (N): H 8.139 8.139 7.827 0.312 RESID 16 (D): HA 4.301 4.301 4.522 -0.221 RESID 16 (D): C 175.367 175.367 175.511 -0.144 RESID 16 (D): CA 55.452 55.452 55.753 -0.301 RESID 16 (D): CB 39.456 39.456 40.997 -1.541 RESID 17 (N): N 111.793 111.793 120.825 -9.032 RESID 17 (N): HA 4.380 4.380 4.669 -0.289 RESID 17 (N): C 174.599 174.599 173.942 0.657 RESID 17 (N): CA 53.793 53.793 52.600 1.193 RESID 17 (N): CB 38.716 38.716 40.106 -1.390 RESID 17 (N): H 8.698 8.698 8.316 0.382 RESID 18 (S): N 112.321 112.321 117.988 -5.667 RESID 18 (S): HA 4.827 4.827 4.582 0.245 RESID 18 (S): CA 56.795 56.795 58.184 -1.389 RESID 18 (S): CB 64.855 64.855 63.187 1.668 RESID 18 (S): H 7.989 7.989 8.473 -0.484 RESID 19 (L): N 127.097 127.097 125.963 1.134 RESID 19 (L): HA 4.166 4.166 4.233 -0.067 RESID 19 (L): C 177.329 177.329 178.479 -1.150 RESID 19 (L): CA 56.513 56.513 56.146 0.367 RESID 19 (L): CB 43.319 43.319 42.414 0.905 RESID 19 (L): H 9.247 9.247 8.342 0.905 RESID 20 (G): N 104.340 104.340 105.075 -0.735 RESID 20 (G): C 175.984 175.984 173.829 2.155 RESID 20 (G): CA 46.799 46.799 45.214 1.585 RESID 20 (G): H 8.664 8.664 8.459 0.205 RESID 21 (I): N 115.279 115.279 117.927 -2.648 RESID 21 (I): HA 4.996 4.996 5.078 -0.082 RESID 21 (I): C 175.972 175.972 175.165 0.807 RESID 21 (I): CA 59.781 59.781 59.804 -0.023 RESID 21 (I): CB 42.622 42.622 41.152 1.470 RESID 21 (I): H 7.614 7.614 7.719 -0.105 RESID 22 (C): N 122.210 122.210 121.872 0.338 RESID 22 (C): HA 5.271 5.271 4.894 0.377 RESID 22 (C): C 175.904 175.904 172.810 3.094 RESID 22 (C): CA 51.945 51.945 57.754 -5.809 RESID 22 (C): CB 35.192 35.192 31.473 3.719 RESID 22 (C): H 8.506 8.506 8.543 -0.037 RESID 23 (V): N 117.739 117.739 115.671 2.068 RESID 23 (V): HA 5.467 5.467 5.334 0.133 RESID 23 (V): C 173.821 173.821 173.965 -0.144 RESID 23 (V): CA 59.820 59.820 60.102 -0.282 RESID 23 (V): CB 35.755 35.755 35.543 0.212 RESID 23 (V): H 9.203 9.203 8.474 0.729 RESID 24 (T): N 114.753 114.753 114.205 0.548 RESID 24 (T): HA 4.649 4.649 4.758 -0.109 RESID 24 (T): C 171.786 171.786 173.319 -1.533 RESID 24 (T): CA 59.529 59.529 59.283 0.246 RESID 24 (T): CB 70.563 70.563 70.365 0.198 RESID 24 (T): H 9.237 9.237 8.574 0.663 RESID 25 (G): N 111.927 111.927 109.576 2.351 RESID 25 (G): C 174.099 174.099 173.446 0.653 RESID 25 (G): CA 44.612 44.612 44.520 0.092 RESID 25 (G): H 8.291 8.291 8.578 -0.287 RESID 26 (G): N 107.140 107.140 108.101 -0.961 RESID 26 (G): C 176.180 176.180 175.330 0.850 RESID 26 (G): CA 43.803 43.803 45.473 -1.670 RESID 26 (G): H 7.545 7.545 8.437 -0.892 RESID 27 (V): N 116.837 116.837 121.793 -4.956 RESID 27 (V): HA 4.126 4.126 3.966 0.160 RESID 27 (V): C 175.764 175.764 175.686 0.078 RESID 27 (V): CA 63.795 63.795 62.271 1.524 RESID 27 (V): CB 31.983 31.983 30.954 1.029 RESID 27 (V): H 8.091 8.091 8.353 -0.262 RESID 28 (N): N 117.997 117.997 117.132 0.865 RESID 28 (N): HA 4.809 4.809 4.427 0.382 RESID 28 (N): C 174.860 174.860 174.318 0.542 RESID 28 (N): CA 53.455 53.455 53.697 -0.242 RESID 28 (N): CB 37.747 37.747 37.520 0.228 RESID 28 (N): H 8.795 8.795 8.118 0.677 RESID 29 (T): N 111.381 111.381 113.907 -2.526 RESID 29 (T): HA 4.689 4.689 4.457 0.232 RESID 29 (T): CA 61.526 61.526 60.791 0.735 RESID 29 (T): CB 70.889 70.889 69.436 1.453 RESID 29 (T): H 7.858 7.858 7.976 -0.118 RESID 30 (S): N 114.070 114.070 115.893 -1.823 RESID 30 (S): HA 4.535 4.535 4.050 0.485 RESID 30 (S): C 174.879 174.879 174.759 0.120 RESID 30 (S): CA 58.380 58.380 60.476 -2.096 RESID 30 (S): CB 63.532 63.532 63.150 0.382 RESID 30 (S): H 8.433 8.433 8.661 -0.228 RESID 31 (V): N 118.337 118.337 115.539 2.798 RESID 31 (V): HA 4.091 4.091 4.100 -0.009 RESID 31 (V): C 176.528 176.528 175.880 0.648 RESID 31 (V): CA 62.145 62.145 61.270 0.875 RESID 31 (V): CB 32.500 32.500 32.580 -0.080 RESID 31 (V): H 7.588 7.588 7.452 0.136 RESID 32 (R): N 124.670 124.670 124.749 -0.079 RESID 32 (R): HA 4.011 4.011 4.041 -0.030 RESID 32 (R): CA 57.972 57.972 58.641 -0.669 RESID 32 (R): CB 29.575 29.575 30.246 -0.671 RESID 32 (R): H 8.511 8.511 8.496 0.015 RESID 33 (H): HA 4.573 4.573 4.436 0.137 RESID 33 (H): C 175.064 175.064 175.954 -0.890 RESID 33 (H): CA 56.831 56.831 57.105 -0.274 RESID 33 (H): CB 29.118 29.118 29.446 -0.328 RESID 34 (G): N 109.531 109.531 105.958 3.573 RESID 34 (G): C 174.582 174.582 174.993 -0.411 RESID 34 (G): CA 46.581 46.581 45.510 1.071 RESID 34 (G): H 8.471 8.471 7.507 0.964 RESID 35 (G): N 105.151 105.151 107.871 -2.720 RESID 35 (G): C 170.505 170.505 173.865 -3.360 RESID 35 (G): CA 44.577 44.577 43.836 0.742 RESID 35 (G): H 7.833 7.833 7.757 0.076 RESID 36 (I): N 119.676 119.676 120.210 -0.534 RESID 36 (I): HA 4.712 4.712 4.928 -0.216 RESID 36 (I): C 174.641 174.641 175.380 -0.739 RESID 36 (I): CA 57.084 57.084 58.784 -1.700 RESID 36 (I): CB 35.732 35.732 37.229 -1.497 RESID 36 (I): H 8.350 8.350 7.709 0.641 RESID 37 (Y): N 123.307 123.307 125.990 -2.683 RESID 37 (Y): HA 5.307 5.307 5.168 0.139 RESID 37 (Y): C 176.165 176.165 175.872 0.293 RESID 37 (Y): CA 55.847 55.847 56.296 -0.449 RESID 37 (Y): CB 42.329 42.329 41.792 0.537 RESID 37 (Y): H 8.892 8.892 9.253 -0.361 RESID 38 (V): N 120.580 120.580 121.988 -1.408 RESID 38 (V): HA 3.736 3.736 4.047 -0.311 RESID 38 (V): C 175.983 175.983 176.173 -0.190 RESID 38 (V): CA 64.670 64.670 64.368 0.302 RESID 38 (V): CB 31.528 31.528 31.517 0.011 RESID 38 (V): H 9.365 9.365 8.973 0.392 RESID 39 (K): N 133.297 133.297 130.345 2.952 RESID 39 (K): HA 4.385 4.385 4.463 -0.078 RESID 39 (K): C 174.520 174.520 175.642 -1.122 RESID 39 (K): CA 56.509 56.509 56.246 0.263 RESID 39 (K): CB 34.634 34.634 34.821 -0.187 RESID 39 (K): H 9.560 9.560 8.880 0.680 RESID 40 (A): N 118.155 118.155 121.890 -3.735 RESID 40 (A): HA 4.505 4.505 4.712 -0.207 RESID 40 (A): C 174.639 174.639 175.121 -0.482 RESID 40 (A): CA 51.795 51.795 51.492 0.303 RESID 40 (A): CB 22.480 22.480 21.993 0.487 RESID 40 (A): H 7.498 7.498 7.579 -0.081 RESID 41 (V): N 121.634 121.634 121.791 -0.157 RESID 41 (V): HA 4.409 4.409 4.776 -0.367 RESID 41 (V): C 175.829 175.829 175.509 0.320 RESID 41 (V): CA 61.304 61.304 60.516 0.788 RESID 41 (V): CB 32.195 32.195 34.921 -2.726 RESID 41 (V): H 8.634 8.634 8.418 0.216 RESID 42 (I): N 128.094 128.094 128.302 -0.208 RESID 42 (I): HA 4.146 4.146 4.343 -0.197 RESID 42 (I): CA 58.646 58.646 59.225 -0.579 RESID 42 (I): CB 38.005 38.005 38.832 -0.827 RESID 42 (I): H 7.944 7.944 8.903 -0.959 RESID 43 (P): HA 4.451 4.451 4.537 -0.086 RESID 43 (P): C 177.234 177.234 176.290 0.944 RESID 43 (P): CA 64.197 64.197 63.305 0.892 RESID 43 (P): CB 31.845 31.845 30.787 1.058 RESID 44 (Q): N 116.825 116.825 116.145 0.680 RESID 44 (Q): HA 3.849 3.849 3.928 -0.079 RESID 44 (Q): C 175.752 175.752 175.499 0.253 RESID 44 (Q): CA 58.132 58.132 56.689 1.443 RESID 44 (Q): CB 26.474 26.474 26.418 0.056 RESID 44 (Q): H 9.345 9.345 8.782 0.563 RESID 45 (G): N 106.186 106.186 105.090 1.096 RESID 45 (G): C 174.374 174.374 174.139 0.235 RESID 45 (G): CA 44.724 44.724 44.174 0.550 RESID 45 (G): H 7.887 7.887 7.803 0.084 RESID 46 (A): N 120.843 120.843 122.987 -2.144 RESID 46 (A): HA 4.059 4.059 3.980 0.079 RESID 46 (A): C 180.628 180.628 179.550 1.078 RESID 46 (A): CA 55.035 55.035 55.670 -0.635 RESID 46 (A): CB 18.622 18.622 18.819 -0.197 RESID 46 (A): H 8.907 8.907 8.627 0.280 RESID 47 (A): N 118.721 118.721 120.906 -2.185 RESID 47 (A): HA 4.071 4.071 3.952 0.119 RESID 47 (A): C 180.589 180.589 179.663 0.926 RESID 47 (A): CA 54.846 54.846 55.275 -0.429 RESID 47 (A): CB 18.769 18.769 17.839 0.930 RESID 47 (A): H 7.856 7.856 8.284 -0.428 RESID 48 (E): N 124.373 124.373 118.928 5.445 RESID 48 (E): HA 3.809 3.809 4.074 -0.265 RESID 48 (E): C 178.120 178.120 178.923 -0.803 RESID 48 (E): CA 59.857 59.857 58.789 1.068 RESID 48 (E): CB 29.619 29.619 29.585 0.034 RESID 48 (E): H 9.195 9.195 8.550 0.645 RESID 49 (S): N 113.220 113.220 114.526 -1.306 RESID 49 (S): HA 4.099 4.099 4.212 -0.113 RESID 49 (S): C 175.707 175.707 176.851 -1.144 RESID 49 (S): CA 61.168 61.168 60.779 0.389 RESID 49 (S): CB 62.775 62.775 63.229 -0.454 RESID 49 (S): H 8.020 8.020 8.185 -0.165 RESID 50 (D): N 120.022 120.022 119.764 0.258 RESID 50 (D): HA 4.380 4.380 4.465 -0.085 RESID 50 (D): C 177.650 177.650 177.327 0.323 RESID 50 (D): CA 57.197 57.197 55.958 1.239 RESID 50 (D): CB 44.235 44.235 41.624 2.611 RESID 50 (D): H 7.579 7.579 8.088 -0.509 RESID 51 (G): N 102.979 102.979 106.773 -3.794 RESID 51 (G): C 175.026 175.026 175.510 -0.484 RESID 51 (G): CA 46.346 46.346 46.497 -0.151 RESID 51 (G): H 7.364 7.364 8.129 -0.765 RESID 52 (R): N 117.501 117.501 120.368 -2.867 RESID 52 (R): HA 4.308 4.308 4.259 0.049 RESID 52 (R): C 175.898 175.898 176.860 -0.962 RESID 52 (R): CA 57.904 57.904 57.323 0.581 RESID 52 (R): CB 32.999 32.999 30.510 2.489 RESID 52 (R): H 7.958 7.958 8.321 -0.363 RESID 53 (I): N 120.028 120.028 118.789 1.239 RESID 53 (I): HA 4.232 4.232 4.319 -0.087 RESID 53 (I): C 173.773 173.773 174.768 -0.995 RESID 53 (I): CA 61.429 61.429 60.879 0.550 RESID 53 (I): CB 39.699 39.699 39.181 0.518 RESID 53 (I): H 8.223 8.223 7.643 0.580 RESID 54 (H): N 123.681 123.681 123.451 0.230 RESID 54 (H): HA 4.801 4.801 4.973 -0.172 RESID 54 (H): C 173.826 173.826 173.480 0.346 RESID 54 (H): CA 54.885 54.885 53.759 1.126 RESID 54 (H): CB 33.499 33.499 32.077 1.422 RESID 54 (H): H 9.073 9.073 9.324 -0.251 RESID 55 (K): N 120.814 120.814 120.386 0.428 RESID 55 (K): HA 3.610 3.610 4.002 -0.392 RESID 55 (K): C 177.014 177.014 177.288 -0.274 RESID 55 (K): CA 58.433 58.433 57.716 0.717 RESID 55 (K): CB 32.360 32.360 32.660 -0.300 RESID 55 (K): H 8.715 8.715 8.762 -0.047 RESID 56 (G): N 114.423 114.423 115.263 -0.840 RESID 56 (G): C 174.469 174.469 174.282 0.187 RESID 56 (G): CA 44.838 44.838 45.280 -0.442 RESID 56 (G): H 9.128 9.128 8.683 0.445 RESID 57 (D): N 121.735 121.735 122.018 -0.283 RESID 57 (D): HA 4.883 4.883 4.604 0.279 RESID 57 (D): C 174.808 174.808 174.552 0.256 RESID 57 (D): CA 55.827 55.827 55.217 0.610 RESID 57 (D): CB 41.055 41.055 42.112 -1.057 RESID 57 (D): H 8.033 8.033 7.740 0.293 RESID 58 (R): N 123.530 123.530 122.014 1.516 RESID 58 (R): HA 4.638 4.638 4.630 0.008 RESID 58 (R): C 175.641 175.641 174.571 1.070 RESID 58 (R): CA 54.700 54.700 54.806 -0.106 RESID 58 (R): CB 33.631 33.631 31.933 1.698 RESID 58 (R): H 9.097 9.097 8.516 0.581 RESID 59 (V): N 126.202 126.202 125.208 0.994 RESID 59 (V): HA 3.905 3.905 4.381 -0.476 RESID 59 (V): C 174.515 174.515 175.337 -0.822 RESID 59 (V): CA 62.152 62.152 61.603 0.549 RESID 59 (V): CB 31.074 31.074 33.057 -1.983 RESID 59 (V): H 8.898 8.898 8.732 0.166 RESID 60 (L): N 127.209 127.209 124.399 2.810 RESID 60 (L): HA 4.320 4.320 4.737 -0.417 RESID 60 (L): C 178.352 178.352 176.455 1.897 RESID 60 (L): CA 56.161 56.161 55.238 0.923 RESID 60 (L): CB 42.625 42.625 42.864 -0.238 RESID 60 (L): H 9.193 9.193 8.543 0.650 RESID 61 (A): N 118.965 118.965 119.996 -1.031 RESID 61 (A): HA 4.939 4.939 4.982 -0.043 RESID 61 (A): C 175.332 175.332 175.157 0.175 RESID 61 (A): CA 52.292 52.292 50.606 1.685 RESID 61 (A): CB 22.086 22.086 22.770 -0.683 RESID 61 (A): H 7.759 7.759 7.294 0.465 RESID 62 (V): N 119.695 119.695 118.814 0.881 RESID 62 (V): HA 4.484 4.484 4.653 -0.169 RESID 62 (V): C 175.538 175.538 176.010 -0.472 RESID 62 (V): CA 60.537 60.537 61.159 -0.622 RESID 62 (V): CB 33.961 33.961 34.006 -0.045 RESID 62 (V): H 8.218 8.218 8.690 -0.472 RESID 63 (N): N 128.940 128.940 127.957 0.983 RESID 63 (N): HA 4.571 4.571 4.405 0.166 RESID 63 (N): C 175.155 175.155 175.499 -0.344 RESID 63 (N): CA 54.459 54.459 54.302 0.157 RESID 63 (N): CB 36.919 36.919 38.132 -1.213 RESID 63 (N): H 10.387 10.387 9.351 1.036 RESID 64 (G): N 103.432 103.432 102.215 1.217 RESID 64 (G): C 173.902 173.902 173.949 -0.047 RESID 64 (G): CA 45.197 45.197 45.009 0.188 RESID 64 (G): H 9.094 9.094 8.547 0.547 RESID 65 (V): N 123.418 123.418 121.190 2.228 RESID 65 (V): HA 3.976 3.976 4.331 -0.355 RESID 65 (V): C 175.675 175.675 175.622 0.053 RESID 65 (V): CA 62.062 62.062 61.216 0.846 RESID 65 (V): CB 31.829 31.829 33.162 -1.333 RESID 65 (V): H 7.948 7.948 7.674 0.274 RESID 66 (S): N 121.122 121.122 124.391 -3.269 RESID 66 (S): HA 4.365 4.365 4.431 -0.066 RESID 66 (S): C 176.402 176.402 174.120 2.282 RESID 66 (S): CA 58.310 58.310 58.458 -0.148 RESID 66 (S): CB 63.651 63.651 63.126 0.526 RESID 66 (S): H 8.671 8.671 8.860 -0.189 RESID 67 (L): N 125.351 125.351 118.212 7.139 RESID 67 (L): HA 4.440 4.440 3.909 0.531 RESID 67 (L): C 176.359 176.359 175.563 0.796 RESID 67 (L): CA 53.867 53.867 55.110 -1.243 RESID 67 (L): CB 40.981 40.981 40.738 0.243 RESID 67 (L): H 8.205 8.205 8.222 -0.017 RESID 68 (E): N 123.211 123.211 120.646 2.565 RESID 68 (E): HA 4.046 4.046 4.206 -0.160 RESID 68 (E): C 177.820 177.820 177.667 0.153 RESID 68 (E): CA 58.535 58.535 57.414 1.121 RESID 68 (E): CB 29.080 29.080 29.527 -0.447 RESID 68 (E): H 8.300 8.300 8.389 -0.089 RESID 69 (G): N 115.507 115.507 112.342 3.165 RESID 69 (G): C 173.652 173.652 174.124 -0.472 RESID 69 (G): CA 45.347 45.347 44.678 0.669 RESID 69 (G): H 8.945 8.945 8.874 0.071 RESID 70 (A): N 122.308 122.308 124.943 -2.635 RESID 70 (A): HA 4.490 4.490 4.232 0.258 RESID 70 (A): C 179.583 179.583 177.284 2.299 RESID 70 (A): CA 52.484 52.484 52.257 0.227 RESID 70 (A): CB 19.588 19.588 19.745 -0.157 RESID 70 (A): H 7.882 7.882 7.409 0.473 RESID 71 (T): N 111.173 111.173 115.973 -4.800 RESID 71 (T): HA 4.526 4.526 4.428 0.098 RESID 71 (T): C 174.660 174.660 176.354 -1.694 RESID 71 (T): CA 60.732 60.732 61.158 -0.426 RESID 71 (T): CB 71.196 71.196 70.615 0.581 RESID 71 (T): H 8.185 8.185 8.367 -0.182 RESID 72 (H): N 121.107 121.107 119.055 2.052 RESID 72 (H): HA 4.001 4.001 4.375 -0.374 RESID 72 (H): C 176.702 176.702 177.496 -0.794 RESID 72 (H): CA 61.452 61.452 59.508 1.944 RESID 72 (H): CB 30.309 30.309 29.251 1.058 RESID 72 (H): H 9.077 9.077 9.014 0.063 RESID 73 (K): N 116.672 116.672 118.564 -1.892 RESID 73 (K): HA 3.756 3.756 3.649 0.107 RESID 73 (K): C 178.603 178.603 179.074 -0.471 RESID 73 (K): CA 60.022 60.022 60.089 -0.067 RESID 73 (K): CB 32.460 32.460 31.694 0.766 RESID 73 (K): H 8.473 8.473 7.644 0.829 RESID 74 (Q): N 116.558 116.558 118.108 -1.550 RESID 74 (Q): HA 3.932 3.932 4.106 -0.174 RESID 74 (Q): C 179.891 179.891 178.517 1.374 RESID 74 (Q): CA 58.571 58.571 58.668 -0.097 RESID 74 (Q): CB 28.325 28.325 28.129 0.196 RESID 74 (Q): H 7.568 7.568 7.575 -0.007 RESID 75 (A): N 123.337 123.337 123.106 0.231 RESID 75 (A): HA 3.794 3.794 4.079 -0.285 RESID 75 (A): C 178.309 178.309 179.174 -0.865 RESID 75 (A): CA 55.668 55.668 55.026 0.642 RESID 75 (A): CB 19.368 19.368 18.334 1.034 RESID 75 (A): H 8.320 8.320 7.844 0.476 RESID 76 (V): N 118.172 118.172 118.542 -0.370 RESID 76 (V): HA 3.187 3.187 3.644 -0.457 RESID 76 (V): C 179.705 179.705 177.364 2.341 RESID 76 (V): CA 67.152 67.152 66.885 0.268 RESID 76 (V): CB 31.175 31.175 31.570 -0.395 RESID 76 (V): H 8.122 8.122 7.481 0.641 RESID 77 (C): N 116.979 116.979 118.083 -1.104 RESID 77 (C): HA 4.201 4.201 4.035 0.166 RESID 77 (C): C 177.004 177.004 177.557 -0.553 RESID 77 (C): CA 61.892 61.892 63.125 -1.233 RESID 77 (C): CB 36.543 36.543 25.422 11.121 RESID 77 (C): H 8.327 8.327 8.549 -0.222 RESID 78 (T): N 117.521 117.521 116.686 0.835 RESID 78 (T): HA 3.867 3.867 3.969 -0.102 RESID 78 (T): C 176.306 176.306 176.861 -0.555 RESID 78 (T): CA 67.197 67.197 66.426 0.771 RESID 78 (T): CB 68.145 68.145 68.557 -0.412 RESID 78 (T): H 8.259 8.259 7.924 0.335 RESID 79 (L): N 119.714 119.714 122.431 -2.717 RESID 79 (L): HA 3.836 3.836 3.975 -0.139 RESID 79 (L): CA 57.950 57.950 57.922 0.028 RESID 79 (L): CB 41.628 41.628 41.323 0.305 RESID 79 (L): H 7.748 7.748 7.518 0.230 RESID 80 (R): N 119.613 119.613 115.447 4.166 RESID 80 (R): HA 4.115 4.115 4.033 0.082 RESID 80 (R): C 177.905 177.905 177.617 0.288 RESID 80 (R): CA 58.462 58.462 58.726 -0.264 RESID 80 (R): CB 30.770 30.770 29.754 1.016 RESID 80 (R): H 7.944 7.944 7.768 0.176 RESID 81 (N): N 119.257 119.257 115.246 4.011 RESID 81 (N): HA 4.961 4.961 4.808 0.153 RESID 81 (N): C 175.030 175.030 175.284 -0.254 RESID 81 (N): CA 52.806 52.806 53.496 -0.690 RESID 81 (N): CB 37.454 37.454 40.204 -2.750 RESID 81 (N): H 7.843 7.843 7.884 -0.041 RESID 82 (T): N 109.817 109.817 113.009 -3.192 RESID 82 (T): HA 4.391 4.391 4.508 -0.117 RESID 82 (T): C 175.114 175.114 175.411 -0.297 RESID 82 (T): CA 60.155 60.155 61.773 -1.619 RESID 82 (T): CB 72.327 72.327 70.693 1.634 RESID 82 (T): H 7.514 7.514 7.501 0.013 RESID 83 (G): N 109.536 109.536 106.747 2.789 RESID 83 (G): C 173.492 173.492 173.872 -0.380 RESID 83 (G): CA 44.126 44.126 44.383 -0.257 RESID 83 (G): H 8.406 8.406 8.467 -0.061 RESID 84 (Q): N 117.293 117.293 118.255 -0.962 RESID 84 (Q): HA 3.968 3.968 4.207 -0.239 RESID 84 (Q): C 175.351 175.351 175.447 -0.096 RESID 84 (Q): CA 58.512 58.512 57.807 0.705 RESID 84 (Q): CB 29.023 29.023 29.207 -0.184 RESID 84 (Q): H 8.218 8.218 8.294 -0.076 RESID 85 (V): N 116.238 116.238 117.870 -1.632 RESID 85 (V): HA 4.692 4.692 4.765 -0.073 RESID 85 (V): C 175.864 175.864 175.558 0.306 RESID 85 (V): CA 61.342 61.342 60.959 0.383 RESID 85 (V): CB 33.374 33.374 33.217 0.157 RESID 85 (V): H 7.715 7.715 7.679 0.036 RESID 86 (V): N 128.273 128.273 126.457 1.816 RESID 86 (V): HA 4.524 4.524 4.368 0.156 RESID 86 (V): C 173.320 173.320 174.565 -1.245 RESID 86 (V): CA 60.786 60.786 60.267 0.519 RESID 86 (V): CB 35.105 35.105 35.457 -0.352 RESID 86 (V): H 9.034 9.034 8.658 0.376 RESID 87 (H): N 126.224 126.224 125.771 0.453 RESID 87 (H): HA 5.037 5.037 4.762 0.275 RESID 87 (H): C 174.442 174.442 174.213 0.229 RESID 87 (H): CA 55.758 55.758 56.015 -0.257 RESID 87 (H): CB 31.501 31.501 29.770 1.731 RESID 87 (H): H 8.761 8.761 8.787 -0.026 RESID 88 (L): N 126.604 126.604 125.614 0.990 RESID 88 (L): HA 4.969 4.969 4.822 0.147 RESID 88 (L): C 173.306 173.306 174.825 -1.519 RESID 88 (L): CA 53.649 53.649 53.700 -0.051 RESID 88 (L): CB 45.288 45.288 45.398 -0.110 RESID 88 (L): H 9.045 9.045 9.184 -0.139 RESID 89 (L): N 124.501 124.501 122.754 1.747 RESID 89 (L): HA 4.721 4.721 5.098 -0.377 RESID 89 (L): C 175.180 175.180 175.142 0.038 RESID 89 (L): CA 53.738 53.738 53.603 0.135 RESID 89 (L): CB 45.366 45.366 44.435 0.931 RESID 89 (L): H 7.977 7.977 8.362 -0.385 RESID 90 (L): N 127.520 127.520 122.932 4.588 RESID 90 (L): HA 5.289 5.289 4.788 0.501 RESID 90 (L): C 173.616 173.616 174.550 -0.934 RESID 90 (L): CA 54.155 54.155 53.632 0.523 RESID 90 (L): CB 46.020 46.020 46.196 -0.176 RESID 90 (L): H 8.896 8.896 8.691 0.205 RESID 91 (E): N 118.964 118.964 120.878 -1.914 RESID 91 (E): HA 5.086 5.086 4.860 0.226 RESID 91 (E): C 176.652 176.652 175.560 1.092 RESID 91 (E): CA 53.818 53.818 54.617 -0.798 RESID 91 (E): CB 33.906 33.906 32.988 0.918 RESID 91 (E): H 8.825 8.825 8.089 0.736 RESID 92 (K): N 128.805 128.805 127.210 1.595 RESID 92 (K): HA 4.369 4.369 4.414 -0.045 RESID 92 (K): C 178.011 178.011 176.643 1.368 RESID 92 (K): CA 56.340 56.340 57.289 -0.949 RESID 92 (K): CB 32.069 32.069 33.241 -1.172 RESID 92 (K): H 9.333 9.333 9.044 0.289 RESID 93 (G): N 117.774 117.774 112.459 5.315 RESID 93 (G): C 173.157 173.157 173.048 0.109 RESID 93 (G): CA 45.175 45.175 44.751 0.424 RESID 93 (G): H 9.735 9.735 8.715 1.020 RESID 94 (Q): N 116.912 116.912 119.242 -2.330 RESID 94 (Q): HA 4.264 4.264 4.789 -0.525 RESID 94 (Q): C 175.955 175.955 176.310 -0.355 RESID 94 (Q): CA 55.501 55.501 54.873 0.628 RESID 94 (Q): CB 29.718 29.718 30.000 -0.282 RESID 94 (Q): H 8.243 8.243 7.888 0.355 RESID 95 (S): N 118.157 118.157 118.397 -0.240 RESID 95 (S): HA 4.662 4.662 4.855 -0.193 RESID 95 (S): CA 56.615 56.615 56.977 -0.361 RESID 95 (S): CB 63.203 63.203 62.929 0.274 RESID 95 (S): H 8.396 8.396 8.249 0.147 RESID 96 (P): HA 4.477 4.477 4.368 0.109 RESID 96 (P): C 176.303 176.303 176.421 -0.118 RESID 96 (P): CA 63.514 63.514 62.999 0.515 RESID 96 (P): CB 31.929 31.929 31.968 -0.039 N HA C CA CB H RESID 3 (K): 3.726 -0.046 ----- -0.220 -1.385 0.677 RESID 4 (P): ----- -0.206 0.234 0.509 0.221 ----- RESID 5 (G): 0.398 ----- 0.167 0.325 ----- 0.307 RESID 6 (D): -0.827 -0.015 0.118 0.348 -0.698 0.731 RESID 7 (I): -3.251 0.298 0.673 -1.015 -0.974 0.017 RESID 8 (F): 0.923 -0.009 -2.679 0.137 -0.301 0.699 RESID 9 (E): -1.583 0.151 -0.284 -1.445 1.908 -0.068 RESID 10 (V): -4.481 -0.270 -1.097 0.213 1.732 -0.474 RESID 11 (E): -0.641 -0.111 -0.552 0.221 0.179 -0.787 RESID 12 (L): 0.600 -0.010 -0.990 -0.012 1.813 0.061 RESID 13 (A): -3.564 0.605 1.255 -2.160 0.718 -0.241 RESID 14 (K): -3.452 -0.743 -0.005 3.015 0.252 -0.113 RESID 15 (N): -1.464 0.252 ----- -0.875 0.776 0.312 RESID 16 (D): ----- -0.221 -0.144 -0.301 -1.541 ----- RESID 17 (N): -9.032 -0.289 0.657 1.193 -1.390 0.382 RESID 18 (S): -5.667 0.245 ----- -1.389 1.668 -0.484 RESID 19 (L): 1.134 -0.067 -1.150 0.367 0.905 0.905 RESID 20 (G): -0.735 ----- 2.155 1.585 ----- 0.205 RESID 21 (I): -2.648 -0.082 0.807 -0.023 1.470 -0.105 RESID 22 (C): 0.338 0.377 3.094 -5.809 3.719 -0.037 RESID 23 (V): 2.068 0.133 -0.144 -0.282 0.212 0.729 RESID 24 (T): 0.548 -0.109 -1.533 0.246 0.198 0.663 RESID 25 (G): 2.351 ----- 0.653 0.092 ----- -0.287 RESID 26 (G): -0.961 ----- 0.850 -1.670 ----- -0.892 RESID 27 (V): -4.956 0.160 0.078 1.524 1.029 -0.262 RESID 28 (N): 0.865 0.382 0.542 -0.242 0.228 0.677 RESID 29 (T): -2.526 0.232 ----- 0.735 1.453 -0.118 RESID 30 (S): -1.823 0.485 0.120 -2.096 0.382 -0.228 RESID 31 (V): 2.798 -0.009 0.648 0.875 -0.080 0.136 RESID 32 (R): -0.079 -0.030 ----- -0.669 -0.671 0.015 RESID 33 (H): ----- 0.137 -0.890 -0.274 -0.328 ----- RESID 34 (G): 3.573 ----- -0.411 1.071 ----- 0.964 RESID 35 (G): -2.720 ----- -3.360 0.742 ----- 0.076 RESID 36 (I): -0.534 -0.216 -0.739 -1.700 -1.497 0.641 RESID 37 (Y): -2.683 0.139 0.293 -0.449 0.537 -0.361 RESID 38 (V): -1.408 -0.311 -0.190 0.302 0.011 0.392 RESID 39 (K): 2.952 -0.078 -1.122 0.263 -0.187 0.680 RESID 40 (A): -3.735 -0.207 -0.482 0.303 0.487 -0.081 RESID 41 (V): -0.157 -0.367 0.320 0.788 -2.726 0.216 RESID 42 (I): -0.208 -0.197 ----- -0.579 -0.827 -0.959 RESID 43 (P): ----- -0.086 0.944 0.892 1.058 ----- RESID 44 (Q): 0.680 -0.079 0.253 1.443 0.056 0.563 RESID 45 (G): 1.096 ----- 0.235 0.550 ----- 0.084 RESID 46 (A): -2.144 0.079 1.078 -0.635 -0.197 0.280 RESID 47 (A): -2.185 0.119 0.926 -0.429 0.930 -0.428 RESID 48 (E): 5.445 -0.265 -0.803 1.068 0.034 0.645 RESID 49 (S): -1.306 -0.113 -1.144 0.389 -0.454 -0.165 RESID 50 (D): 0.258 -0.085 0.323 1.239 2.611 -0.509 RESID 51 (G): -3.794 ----- -0.484 -0.151 ----- -0.765 RESID 52 (R): -2.867 0.049 -0.962 0.581 2.489 -0.363 RESID 53 (I): 1.239 -0.087 -0.995 0.550 0.518 0.580 RESID 54 (H): 0.230 -0.172 0.346 1.126 1.422 -0.251 RESID 55 (K): 0.428 -0.392 -0.274 0.717 -0.300 -0.047 RESID 56 (G): -0.840 ----- 0.187 -0.442 ----- 0.445 RESID 57 (D): -0.283 0.279 0.256 0.610 -1.057 0.293 RESID 58 (R): 1.516 0.008 1.070 -0.106 1.698 0.581 RESID 59 (V): 0.994 -0.476 -0.822 0.549 -1.983 0.166 RESID 60 (L): 2.810 -0.417 1.897 0.923 -0.238 0.650 RESID 61 (A): -1.031 -0.043 0.175 1.685 -0.683 0.465 RESID 62 (V): 0.881 -0.169 -0.472 -0.622 -0.045 -0.472 RESID 63 (N): 0.983 0.166 -0.344 0.157 -1.213 1.036 RESID 64 (G): 1.217 ----- -0.047 0.188 ----- 0.547 RESID 65 (V): 2.228 -0.355 0.053 0.846 -1.333 0.274 RESID 66 (S): -3.269 -0.066 2.282 -0.148 0.526 -0.189 RESID 67 (L): 7.139 0.531 0.796 -1.243 0.243 -0.017 RESID 68 (E): 2.565 -0.160 0.153 1.121 -0.447 -0.089 RESID 69 (G): 3.165 ----- -0.472 0.669 ----- 0.071 RESID 70 (A): -2.635 0.258 2.299 0.227 -0.157 0.473 RESID 71 (T): -4.800 0.098 -1.694 -0.426 0.581 -0.182 RESID 72 (H): 2.052 -0.374 -0.794 1.944 1.058 0.063 RESID 73 (K): -1.892 0.107 -0.471 -0.067 0.766 0.829 RESID 74 (Q): -1.550 -0.174 1.374 -0.097 0.196 -0.007 RESID 75 (A): 0.231 -0.285 -0.865 0.642 1.034 0.476 RESID 76 (V): -0.370 -0.457 2.341 0.268 -0.395 0.641 RESID 77 (C): -1.104 0.166 -0.553 -1.233 11.121 -0.222 RESID 78 (T): 0.835 -0.102 -0.555 0.771 -0.412 0.335 RESID 79 (L): -2.717 -0.139 ----- 0.028 0.305 0.230 RESID 80 (R): 4.166 0.082 0.288 -0.264 1.016 0.176 RESID 81 (N): 4.011 0.153 -0.254 -0.690 -2.750 -0.041 RESID 82 (T): -3.192 -0.117 -0.297 -1.619 1.634 0.013 RESID 83 (G): 2.789 ----- -0.380 -0.257 ----- -0.061 RESID 84 (Q): -0.962 -0.239 -0.096 0.705 -0.184 -0.076 RESID 85 (V): -1.632 -0.073 0.306 0.383 0.157 0.036 RESID 86 (V): 1.816 0.156 -1.245 0.519 -0.352 0.376 RESID 87 (H): 0.453 0.275 0.229 -0.257 1.731 -0.026 RESID 88 (L): 0.990 0.147 -1.519 -0.051 -0.110 -0.139 RESID 89 (L): 1.747 -0.377 0.038 0.135 0.931 -0.385 RESID 90 (L): 4.588 0.501 -0.934 0.523 -0.176 0.205 RESID 91 (E): -1.914 0.226 1.092 -0.798 0.918 0.736 RESID 92 (K): 1.595 -0.045 1.368 -0.949 -1.172 0.289 RESID 93 (G): 5.315 ----- 0.109 0.424 ----- 1.020 RESID 94 (Q): -2.330 -0.525 -0.355 0.628 -0.282 0.355 RESID 95 (S): -0.240 -0.193 ----- -0.361 0.274 0.147 RESID 96 (P): ----- 0.109 -0.118 0.515 -0.039 ----- DATA CS_STAT_INFO N RMS: 2.691 ppm Count: 89 Average Difference: 0.185 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 108 Average Difference: -0.033 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.034 ppm Count: 87 Average Difference: -0.001 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 95 Average Difference: -0.064 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 1.672 ppm Count: 82 Average Difference: -0.313 +/- 1.653 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 89 Average Difference: -0.142 +/- 0.440 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.472 4.472 4.551 -0.079 RESID 2 (P): C 175.867 175.867 176.504 -0.637 RESID 2 (P): CA 62.840 62.840 62.606 0.234 RESID 2 (P): CB 32.313 32.313 32.457 -0.144 RESID 3 (K): N 124.698 124.698 122.185 2.513 RESID 3 (K): HA 4.607 4.607 4.528 0.079 RESID 3 (K): CA 53.607 53.607 54.616 -1.009 RESID 3 (K): CB 31.587 31.587 32.154 -0.567 RESID 3 (K): H 8.933 8.933 8.335 0.598 RESID 4 (P): HA 3.941 3.941 4.320 -0.379 RESID 4 (P): C 177.504 177.504 177.711 -0.207 RESID 4 (P): CA 64.512 64.512 63.856 0.656 RESID 4 (P): CB 31.670 31.670 31.662 0.008 RESID 5 (G): N 113.652 113.652 112.191 1.461 RESID 5 (G): C 174.146 174.146 174.125 0.021 RESID 5 (G): CA 45.072 45.072 44.800 0.272 RESID 5 (G): H 9.014 9.014 7.940 1.074 RESID 6 (D): N 121.766 121.766 122.136 -0.370 RESID 6 (D): HA 4.671 4.671 4.589 0.082 RESID 6 (D): C 175.762 175.762 175.644 0.118 RESID 6 (D): CA 54.899 54.899 54.893 0.006 RESID 6 (D): CB 41.406 41.406 41.857 -0.451 RESID 6 (D): H 8.489 8.489 7.776 0.713 RESID 7 (I): N 121.794 121.794 125.720 -3.926 RESID 7 (I): HA 5.333 5.333 4.669 0.664 RESID 7 (I): C 176.854 176.854 175.999 0.855 RESID 7 (I): CA 59.632 59.632 60.676 -1.044 RESID 7 (I): CB 38.215 38.215 39.237 -1.022 RESID 7 (I): H 8.368 8.368 8.362 0.006 RESID 8 (F): N 125.873 125.873 125.141 0.732 RESID 8 (F): HA 5.064 5.064 5.034 0.030 RESID 8 (F): C 171.167 171.167 173.895 -2.728 RESID 8 (F): CA 55.550 55.550 55.410 0.140 RESID 8 (F): CB 41.333 41.333 41.792 -0.459 RESID 8 (F): H 9.498 9.498 8.816 0.682 RESID 9 (E): N 119.065 119.065 120.729 -1.664 RESID 9 (E): HA 5.215 5.215 4.886 0.329 RESID 9 (E): C 176.019 176.019 176.294 -0.275 RESID 9 (E): CA 53.989 53.989 55.520 -1.531 RESID 9 (E): CB 33.411 33.411 31.210 2.201 RESID 9 (E): H 8.502 8.502 8.591 -0.089 RESID 10 (V): N 120.078 120.078 124.795 -4.717 RESID 10 (V): HA 4.135 4.135 4.418 -0.283 RESID 10 (V): C 173.177 173.177 174.183 -1.006 RESID 10 (V): CA 61.113 61.113 60.836 0.277 RESID 10 (V): CB 36.781 36.781 35.225 1.556 RESID 10 (V): H 8.581 8.581 9.153 -0.572 RESID 11 (E): N 126.482 126.482 126.788 -0.306 RESID 11 (E): HA 4.999 4.999 5.044 -0.045 RESID 11 (E): C 174.618 174.618 175.017 -0.399 RESID 11 (E): CA 54.814 54.814 54.350 0.464 RESID 11 (E): CB 31.008 31.008 30.660 0.348 RESID 11 (E): H 7.810 7.810 8.572 -0.762 RESID 12 (L): N 126.093 126.093 126.167 -0.074 RESID 12 (L): HA 4.654 4.654 4.638 0.016 RESID 12 (L): C 174.013 174.013 174.766 -0.753 RESID 12 (L): CA 53.174 53.174 53.434 -0.261 RESID 12 (L): CB 45.866 45.866 43.588 2.278 RESID 12 (L): H 8.888 8.888 8.553 0.335 RESID 13 (A): N 126.137 126.137 128.660 -2.523 RESID 13 (A): HA 5.101 5.101 4.870 0.231 RESID 13 (A): C 177.290 177.290 177.208 0.082 RESID 13 (A): CA 49.883 49.883 50.855 -0.972 RESID 13 (A): CB 19.409 19.409 20.993 -1.584 RESID 13 (A): H 8.494 8.494 8.490 0.004 RESID 14 (K): N 120.270 120.270 121.485 -1.215 RESID 14 (K): HA 3.798 3.798 4.567 -0.769 RESID 14 (K): C 176.313 176.313 176.052 0.261 RESID 14 (K): CA 57.798 57.798 55.316 2.482 RESID 14 (K): CB 33.913 33.913 31.450 2.463 RESID 14 (K): H 8.486 8.486 8.193 0.293 RESID 15 (N): N 117.746 117.746 117.577 0.169 RESID 15 (N): HA 4.824 4.824 4.564 0.260 RESID 15 (N): CA 52.779 52.779 55.384 -2.605 RESID 15 (N): CB 40.122 40.122 38.206 1.916 RESID 15 (N): H 8.139 8.139 8.172 -0.033 RESID 16 (D): HA 4.301 4.301 4.472 -0.171 RESID 16 (D): C 175.367 175.367 175.630 -0.263 RESID 16 (D): CA 55.452 55.452 56.396 -0.944 RESID 16 (D): CB 39.456 39.456 41.599 -2.143 RESID 17 (N): N 111.793 111.793 112.573 -0.780 RESID 17 (N): HA 4.380 4.380 4.803 -0.423 RESID 17 (N): C 174.599 174.599 173.715 0.884 RESID 17 (N): CA 53.793 53.793 52.243 1.550 RESID 17 (N): CB 38.716 38.716 40.622 -1.906 RESID 17 (N): H 8.698 8.698 7.924 0.774 RESID 18 (S): N 112.321 112.321 114.109 -1.788 RESID 18 (S): HA 4.827 4.827 4.285 0.542 RESID 18 (S): CA 56.795 56.795 59.361 -2.566 RESID 18 (S): CB 64.855 64.855 63.674 1.181 RESID 18 (S): H 7.989 7.989 8.312 -0.323 RESID 19 (L): N 127.097 127.097 122.160 4.937 RESID 19 (L): HA 4.166 4.166 4.030 0.136 RESID 19 (L): C 177.329 177.329 178.708 -1.379 RESID 19 (L): CA 56.513 56.513 56.896 -0.383 RESID 19 (L): CB 43.319 43.319 41.318 2.001 RESID 19 (L): H 9.247 9.247 8.349 0.898 RESID 20 (G): N 104.340 104.340 106.546 -2.206 RESID 20 (G): C 175.984 175.984 173.711 2.273 RESID 20 (G): CA 46.799 46.799 46.046 0.753 RESID 20 (G): H 8.664 8.664 8.510 0.154 RESID 21 (I): N 115.279 115.279 117.623 -2.344 RESID 21 (I): HA 4.996 4.996 5.113 -0.117 RESID 21 (I): C 175.972 175.972 175.284 0.688 RESID 21 (I): CA 59.781 59.781 59.826 -0.045 RESID 21 (I): CB 42.622 42.622 41.747 0.875 RESID 21 (I): H 7.614 7.614 7.707 -0.093 RESID 22 (C): N 122.210 122.210 121.390 0.820 RESID 22 (C): HA 5.271 5.271 5.072 0.199 RESID 22 (C): C 175.904 175.904 172.953 2.951 RESID 22 (C): CA 51.945 51.945 57.518 -5.573 RESID 22 (C): CB 35.192 35.192 31.075 4.117 RESID 22 (C): H 8.506 8.506 8.548 -0.042 RESID 23 (V): N 117.739 117.739 115.830 1.909 RESID 23 (V): HA 5.467 5.467 5.339 0.128 RESID 23 (V): C 173.821 173.821 174.047 -0.226 RESID 23 (V): CA 59.820 59.820 59.957 -0.137 RESID 23 (V): CB 35.755 35.755 35.433 0.322 RESID 23 (V): H 9.203 9.203 8.477 0.726 RESID 24 (T): N 114.753 114.753 113.735 1.018 RESID 24 (T): HA 4.649 4.649 4.761 -0.112 RESID 24 (T): C 171.786 171.786 173.143 -1.357 RESID 24 (T): CA 59.529 59.529 59.745 -0.215 RESID 24 (T): CB 70.563 70.563 70.059 0.504 RESID 24 (T): H 9.237 9.237 8.801 0.436 RESID 25 (G): N 111.927 111.927 109.982 1.945 RESID 25 (G): C 174.099 174.099 172.827 1.272 RESID 25 (G): CA 44.612 44.612 44.826 -0.214 RESID 25 (G): H 8.291 8.291 8.632 -0.341 RESID 26 (G): N 107.140 107.140 107.384 -0.244 RESID 26 (G): C 176.180 176.180 175.598 0.582 RESID 26 (G): CA 43.803 43.803 45.253 -1.450 RESID 26 (G): H 7.545 7.545 7.813 -0.268 RESID 27 (V): N 116.837 116.837 122.372 -5.535 RESID 27 (V): HA 4.126 4.126 3.935 0.191 RESID 27 (V): C 175.764 175.764 175.988 -0.224 RESID 27 (V): CA 63.795 63.795 62.260 1.535 RESID 27 (V): CB 31.983 31.983 30.823 1.160 RESID 27 (V): H 8.091 8.091 8.375 -0.284 RESID 28 (N): N 117.997 117.997 117.686 0.311 RESID 28 (N): HA 4.809 4.809 4.378 0.431 RESID 28 (N): C 174.860 174.860 174.452 0.408 RESID 28 (N): CA 53.455 53.455 53.716 -0.261 RESID 28 (N): CB 37.747 37.747 37.323 0.424 RESID 28 (N): H 8.795 8.795 8.183 0.612 RESID 29 (T): N 111.381 111.381 113.956 -2.575 RESID 29 (T): HA 4.689 4.689 4.421 0.268 RESID 29 (T): CA 61.526 61.526 60.461 1.065 RESID 29 (T): CB 70.889 70.889 69.499 1.390 RESID 29 (T): H 7.858 7.858 8.245 -0.387 RESID 30 (S): N 114.070 114.070 115.872 -1.802 RESID 30 (S): HA 4.535 4.535 4.135 0.400 RESID 30 (S): C 174.879 174.879 174.262 0.617 RESID 30 (S): CA 58.380 58.380 60.269 -1.889 RESID 30 (S): CB 63.532 63.532 63.094 0.438 RESID 30 (S): H 8.433 8.433 8.679 -0.246 RESID 31 (V): N 118.337 118.337 115.839 2.498 RESID 31 (V): HA 4.091 4.091 4.079 0.012 RESID 31 (V): C 176.528 176.528 176.094 0.434 RESID 31 (V): CA 62.145 62.145 61.510 0.635 RESID 31 (V): CB 32.500 32.500 31.800 0.700 RESID 31 (V): H 7.588 7.588 7.417 0.171 RESID 32 (R): N 124.670 124.670 126.810 -2.140 RESID 32 (R): HA 4.011 4.011 4.173 -0.162 RESID 32 (R): CA 57.972 57.972 58.212 -0.240 RESID 32 (R): CB 29.575 29.575 29.951 -0.376 RESID 32 (R): H 8.511 8.511 8.753 -0.242 RESID 33 (H): HA 4.573 4.573 4.462 0.111 RESID 33 (H): C 175.064 175.064 176.274 -1.210 RESID 33 (H): CA 56.831 56.831 57.102 -0.271 RESID 33 (H): CB 29.118 29.118 30.030 -0.912 RESID 34 (G): N 109.531 109.531 107.708 1.823 RESID 34 (G): C 174.582 174.582 175.130 -0.548 RESID 34 (G): CA 46.581 46.581 45.733 0.848 RESID 34 (G): H 8.471 8.471 7.726 0.745 RESID 35 (G): N 105.151 105.151 107.890 -2.739 RESID 35 (G): C 170.505 170.505 174.002 -3.497 RESID 35 (G): CA 44.577 44.577 44.031 0.547 RESID 35 (G): H 7.833 7.833 7.930 -0.097 RESID 36 (I): N 119.676 119.676 120.706 -1.030 RESID 36 (I): HA 4.712 4.712 4.732 -0.020 RESID 36 (I): C 174.641 174.641 175.347 -0.706 RESID 36 (I): CA 57.084 57.084 58.953 -1.869 RESID 36 (I): CB 35.732 35.732 37.254 -1.522 RESID 36 (I): H 8.350 8.350 7.705 0.645 RESID 37 (Y): N 123.307 123.307 125.781 -2.474 RESID 37 (Y): HA 5.307 5.307 5.221 0.086 RESID 37 (Y): C 176.165 176.165 175.947 0.218 RESID 37 (Y): CA 55.847 55.847 56.260 -0.413 RESID 37 (Y): CB 42.329 42.329 41.886 0.442 RESID 37 (Y): H 8.892 8.892 9.339 -0.447 RESID 38 (V): N 120.580 120.580 121.585 -1.005 RESID 38 (V): HA 3.736 3.736 4.024 -0.288 RESID 38 (V): C 175.983 175.983 176.291 -0.308 RESID 38 (V): CA 64.670 64.670 64.671 -0.001 RESID 38 (V): CB 31.528 31.528 31.567 -0.039 RESID 38 (V): H 9.365 9.365 9.101 0.264 RESID 39 (K): N 133.297 133.297 128.953 4.344 RESID 39 (K): HA 4.385 4.385 4.437 -0.052 RESID 39 (K): C 174.520 174.520 175.579 -1.059 RESID 39 (K): CA 56.509 56.509 56.177 0.332 RESID 39 (K): CB 34.634 34.634 34.728 -0.095 RESID 39 (K): H 9.560 9.560 8.817 0.743 RESID 40 (A): N 118.155 118.155 122.491 -4.336 RESID 40 (A): HA 4.505 4.505 4.641 -0.136 RESID 40 (A): C 174.639 174.639 175.039 -0.400 RESID 40 (A): CA 51.795 51.795 51.487 0.308 RESID 40 (A): CB 22.480 22.480 21.683 0.797 RESID 40 (A): H 7.498 7.498 7.594 -0.096 RESID 41 (V): N 121.634 121.634 120.825 0.809 RESID 41 (V): HA 4.409 4.409 4.579 -0.170 RESID 41 (V): C 175.829 175.829 175.677 0.152 RESID 41 (V): CA 61.304 61.304 60.164 1.139 RESID 41 (V): CB 32.195 32.195 34.749 -2.554 RESID 41 (V): H 8.634 8.634 8.242 0.392 RESID 42 (I): N 128.094 128.094 127.544 0.550 RESID 42 (I): HA 4.146 4.146 4.274 -0.128 RESID 42 (I): CA 58.646 58.646 58.374 0.272 RESID 42 (I): CB 38.005 38.005 37.769 0.236 RESID 42 (I): H 7.944 7.944 8.308 -0.364 RESID 43 (P): HA 4.451 4.451 4.613 -0.162 RESID 43 (P): C 177.234 177.234 176.434 0.800 RESID 43 (P): CA 64.197 64.197 63.082 1.115 RESID 43 (P): CB 31.845 31.845 31.163 0.682 RESID 44 (Q): N 116.825 116.825 115.919 0.906 RESID 44 (Q): HA 3.849 3.849 3.920 -0.071 RESID 44 (Q): C 175.752 175.752 175.466 0.286 RESID 44 (Q): CA 58.132 58.132 56.635 1.497 RESID 44 (Q): CB 26.474 26.474 26.671 -0.197 RESID 44 (Q): H 9.345 9.345 8.592 0.753 RESID 45 (G): N 106.186 106.186 105.044 1.142 RESID 45 (G): C 174.374 174.374 174.179 0.195 RESID 45 (G): CA 44.724 44.724 44.243 0.480 RESID 45 (G): H 7.887 7.887 7.913 -0.026 RESID 46 (A): N 120.843 120.843 122.714 -1.871 RESID 46 (A): HA 4.059 4.059 4.008 0.051 RESID 46 (A): C 180.628 180.628 179.058 1.570 RESID 46 (A): CA 55.035 55.035 55.137 -0.102 RESID 46 (A): CB 18.622 18.622 18.657 -0.035 RESID 46 (A): H 8.907 8.907 8.229 0.678 RESID 47 (A): N 118.721 118.721 120.784 -2.063 RESID 47 (A): HA 4.071 4.071 3.937 0.134 RESID 47 (A): C 180.589 180.589 179.315 1.274 RESID 47 (A): CA 54.846 54.846 55.267 -0.422 RESID 47 (A): CB 18.769 18.769 18.033 0.736 RESID 47 (A): H 7.856 7.856 8.547 -0.691 RESID 48 (E): N 124.373 124.373 119.001 5.372 RESID 48 (E): HA 3.809 3.809 4.064 -0.255 RESID 48 (E): C 178.120 178.120 179.112 -0.992 RESID 48 (E): CA 59.857 59.857 59.100 0.756 RESID 48 (E): CB 29.619 29.619 29.550 0.069 RESID 48 (E): H 9.195 9.195 8.025 1.170 RESID 49 (S): N 113.220 113.220 114.564 -1.344 RESID 49 (S): HA 4.099 4.099 4.182 -0.083 RESID 49 (S): C 175.707 175.707 176.313 -0.606 RESID 49 (S): CA 61.168 61.168 60.714 0.454 RESID 49 (S): CB 62.775 62.775 63.292 -0.517 RESID 49 (S): H 8.020 8.020 8.117 -0.097 RESID 50 (D): N 120.022 120.022 119.590 0.432 RESID 50 (D): HA 4.380 4.380 4.476 -0.096 RESID 50 (D): C 177.650 177.650 177.183 0.467 RESID 50 (D): CA 57.197 57.197 55.717 1.480 RESID 50 (D): CB 44.235 44.235 41.645 2.590 RESID 50 (D): H 7.579 7.579 7.812 -0.233 RESID 51 (G): N 102.979 102.979 106.207 -3.228 RESID 51 (G): C 175.026 175.026 175.192 -0.166 RESID 51 (G): CA 46.346 46.346 45.850 0.496 RESID 51 (G): H 7.364 7.364 8.340 -0.976 RESID 52 (R): N 117.501 117.501 118.571 -1.070 RESID 52 (R): HA 4.308 4.308 4.190 0.118 RESID 52 (R): C 175.898 175.898 175.971 -0.073 RESID 52 (R): CA 57.904 57.904 56.193 1.711 RESID 52 (R): CB 32.999 32.999 30.841 2.158 RESID 52 (R): H 7.958 7.958 7.949 0.009 RESID 53 (I): N 120.028 120.028 118.849 1.179 RESID 53 (I): HA 4.232 4.232 4.024 0.208 RESID 53 (I): C 173.773 173.773 174.475 -0.702 RESID 53 (I): CA 61.429 61.429 60.953 0.476 RESID 53 (I): CB 39.699 39.699 38.618 1.081 RESID 53 (I): H 8.223 8.223 7.542 0.681 RESID 54 (H): N 123.681 123.681 125.224 -1.543 RESID 54 (H): HA 4.801 4.801 4.882 -0.081 RESID 54 (H): C 173.826 173.826 174.415 -0.589 RESID 54 (H): CA 54.885 54.885 53.843 1.042 RESID 54 (H): CB 33.499 33.499 32.537 0.962 RESID 54 (H): H 9.073 9.073 9.437 -0.364 RESID 55 (K): N 120.814 120.814 120.621 0.193 RESID 55 (K): HA 3.610 3.610 4.068 -0.458 RESID 55 (K): C 177.014 177.014 177.402 -0.388 RESID 55 (K): CA 58.433 58.433 57.420 1.013 RESID 55 (K): CB 32.360 32.360 31.820 0.540 RESID 55 (K): H 8.715 8.715 8.650 0.065 RESID 56 (G): N 114.423 114.423 115.289 -0.866 RESID 56 (G): C 174.469 174.469 174.470 -0.001 RESID 56 (G): CA 44.838 44.838 45.021 -0.183 RESID 56 (G): H 9.128 9.128 8.545 0.583 RESID 57 (D): N 121.735 121.735 122.992 -1.257 RESID 57 (D): HA 4.883 4.883 4.661 0.222 RESID 57 (D): C 174.808 174.808 174.685 0.123 RESID 57 (D): CA 55.827 55.827 55.980 -0.153 RESID 57 (D): CB 41.055 41.055 41.775 -0.720 RESID 57 (D): H 8.033 8.033 7.740 0.293 RESID 58 (R): N 123.530 123.530 122.570 0.960 RESID 58 (R): HA 4.638 4.638 4.557 0.081 RESID 58 (R): C 175.641 175.641 174.670 0.971 RESID 58 (R): CA 54.700 54.700 54.966 -0.266 RESID 58 (R): CB 33.631 33.631 31.616 2.015 RESID 58 (R): H 9.097 9.097 8.358 0.739 RESID 59 (V): N 126.202 126.202 124.374 1.828 RESID 59 (V): HA 3.905 3.905 4.462 -0.557 RESID 59 (V): C 174.515 174.515 175.317 -0.802 RESID 59 (V): CA 62.152 62.152 61.393 0.759 RESID 59 (V): CB 31.074 31.074 33.187 -2.113 RESID 59 (V): H 8.898 8.898 8.688 0.210 RESID 60 (L): N 127.209 127.209 121.484 5.725 RESID 60 (L): HA 4.320 4.320 4.897 -0.577 RESID 60 (L): C 178.352 178.352 176.139 2.213 RESID 60 (L): CA 56.161 56.161 54.967 1.194 RESID 60 (L): CB 42.625 42.625 43.265 -0.640 RESID 60 (L): H 9.193 9.193 8.852 0.341 RESID 61 (A): N 118.965 118.965 120.209 -1.244 RESID 61 (A): HA 4.939 4.939 5.118 -0.179 RESID 61 (A): C 175.332 175.332 175.283 0.049 RESID 61 (A): CA 52.292 52.292 50.456 1.835 RESID 61 (A): CB 22.086 22.086 22.739 -0.653 RESID 61 (A): H 7.759 7.759 7.371 0.388 RESID 62 (V): N 119.695 119.695 119.268 0.427 RESID 62 (V): HA 4.484 4.484 4.547 -0.063 RESID 62 (V): C 175.538 175.538 176.000 -0.462 RESID 62 (V): CA 60.537 60.537 61.302 -0.765 RESID 62 (V): CB 33.961 33.961 34.018 -0.057 RESID 62 (V): H 8.218 8.218 8.448 -0.230 RESID 63 (N): N 128.940 128.940 127.974 0.966 RESID 63 (N): HA 4.571 4.571 4.450 0.121 RESID 63 (N): C 175.155 175.155 175.541 -0.386 RESID 63 (N): CA 54.459 54.459 54.439 0.020 RESID 63 (N): CB 36.919 36.919 38.115 -1.196 RESID 63 (N): H 10.387 10.387 9.564 0.823 RESID 64 (G): N 103.432 103.432 102.038 1.394 RESID 64 (G): C 173.902 173.902 174.165 -0.263 RESID 64 (G): CA 45.197 45.197 45.102 0.095 RESID 64 (G): H 9.094 9.094 8.658 0.436 RESID 65 (V): N 123.418 123.418 122.250 1.168 RESID 65 (V): HA 3.976 3.976 4.200 -0.224 RESID 65 (V): C 175.675 175.675 175.428 0.247 RESID 65 (V): CA 62.062 62.062 61.156 0.906 RESID 65 (V): CB 31.829 31.829 32.838 -1.009 RESID 65 (V): H 7.948 7.948 7.843 0.105 RESID 66 (S): N 121.122 121.122 124.553 -3.431 RESID 66 (S): HA 4.365 4.365 4.395 -0.030 RESID 66 (S): C 176.402 176.402 174.050 2.352 RESID 66 (S): CA 58.310 58.310 59.246 -0.936 RESID 66 (S): CB 63.651 63.651 63.241 0.410 RESID 66 (S): H 8.671 8.671 8.763 -0.092 RESID 67 (L): N 125.351 125.351 125.371 -0.020 RESID 67 (L): HA 4.440 4.440 4.523 -0.083 RESID 67 (L): C 176.359 176.359 177.007 -0.648 RESID 67 (L): CA 53.867 53.867 54.064 -0.197 RESID 67 (L): CB 40.981 40.981 41.871 -0.890 RESID 67 (L): H 8.205 8.205 8.113 0.092 RESID 68 (E): N 123.211 123.211 119.337 3.874 RESID 68 (E): HA 4.046 4.046 4.140 -0.094 RESID 68 (E): C 177.820 177.820 177.783 0.037 RESID 68 (E): CA 58.535 58.535 57.595 0.940 RESID 68 (E): CB 29.080 29.080 29.280 -0.200 RESID 68 (E): H 8.300 8.300 7.890 0.410 RESID 69 (G): N 115.507 115.507 113.045 2.462 RESID 69 (G): C 173.652 173.652 174.531 -0.879 RESID 69 (G): CA 45.347 45.347 45.164 0.183 RESID 69 (G): H 8.945 8.945 9.155 -0.210 RESID 70 (A): N 122.308 122.308 123.856 -1.548 RESID 70 (A): HA 4.490 4.490 4.327 0.163 RESID 70 (A): C 179.583 179.583 176.414 3.169 RESID 70 (A): CA 52.484 52.484 52.245 0.239 RESID 70 (A): CB 19.588 19.588 19.542 0.046 RESID 70 (A): H 7.882 7.882 7.434 0.448 RESID 71 (T): N 111.173 111.173 108.974 2.199 RESID 71 (T): HA 4.526 4.526 4.390 0.136 RESID 71 (T): C 174.660 174.660 175.816 -1.156 RESID 71 (T): CA 60.732 60.732 60.817 -0.085 RESID 71 (T): CB 71.196 71.196 70.814 0.382 RESID 71 (T): H 8.185 8.185 8.043 0.142 RESID 72 (H): N 121.107 121.107 120.693 0.414 RESID 72 (H): HA 4.001 4.001 4.328 -0.327 RESID 72 (H): C 176.702 176.702 177.497 -0.795 RESID 72 (H): CA 61.452 61.452 59.482 1.970 RESID 72 (H): CB 30.309 30.309 29.519 0.790 RESID 72 (H): H 9.077 9.077 8.726 0.351 RESID 73 (K): N 116.672 116.672 119.516 -2.844 RESID 73 (K): HA 3.756 3.756 3.767 -0.011 RESID 73 (K): C 178.603 178.603 178.572 0.031 RESID 73 (K): CA 60.022 60.022 59.761 0.261 RESID 73 (K): CB 32.460 32.460 31.760 0.700 RESID 73 (K): H 8.473 8.473 7.760 0.713 RESID 74 (Q): N 116.558 116.558 118.573 -2.015 RESID 74 (Q): HA 3.932 3.932 4.050 -0.118 RESID 74 (Q): C 179.891 179.891 178.160 1.731 RESID 74 (Q): CA 58.571 58.571 58.764 -0.194 RESID 74 (Q): CB 28.325 28.325 28.537 -0.212 RESID 74 (Q): H 7.568 7.568 7.528 0.040 RESID 75 (A): N 123.337 123.337 121.030 2.307 RESID 75 (A): HA 3.794 3.794 4.096 -0.302 RESID 75 (A): C 178.309 178.309 179.101 -0.792 RESID 75 (A): CA 55.668 55.668 55.124 0.544 RESID 75 (A): CB 19.368 19.368 18.347 1.021 RESID 75 (A): H 8.320 8.320 7.799 0.521 RESID 76 (V): N 118.172 118.172 118.775 -0.603 RESID 76 (V): HA 3.187 3.187 3.730 -0.543 RESID 76 (V): C 179.705 179.705 177.450 2.255 RESID 76 (V): CA 67.152 67.152 66.107 1.045 RESID 76 (V): CB 31.175 31.175 31.615 -0.440 RESID 76 (V): H 8.122 8.122 7.414 0.708 RESID 77 (C): N 116.979 116.979 118.150 -1.171 RESID 77 (C): HA 4.201 4.201 4.045 0.156 RESID 77 (C): C 177.004 177.004 177.610 -0.606 RESID 77 (C): CA 61.892 61.892 63.225 -1.333 RESID 77 (C): CB 36.543 36.543 25.452 11.091 RESID 77 (C): H 8.327 8.327 8.412 -0.085 RESID 78 (T): N 117.521 117.521 116.707 0.814 RESID 78 (T): HA 3.867 3.867 3.994 -0.127 RESID 78 (T): C 176.306 176.306 176.892 -0.586 RESID 78 (T): CA 67.197 67.197 66.469 0.728 RESID 78 (T): CB 68.145 68.145 68.577 -0.432 RESID 78 (T): H 8.259 8.259 8.025 0.234 RESID 79 (L): N 119.714 119.714 122.638 -2.924 RESID 79 (L): HA 3.836 3.836 3.990 -0.154 RESID 79 (L): CA 57.950 57.950 57.889 0.062 RESID 79 (L): CB 41.628 41.628 41.384 0.244 RESID 79 (L): H 7.748 7.748 7.513 0.235 RESID 80 (R): N 119.613 119.613 115.078 4.535 RESID 80 (R): HA 4.115 4.115 4.007 0.108 RESID 80 (R): C 177.905 177.905 177.361 0.544 RESID 80 (R): CA 58.462 58.462 58.723 -0.261 RESID 80 (R): CB 30.770 30.770 29.964 0.806 RESID 80 (R): H 7.944 7.944 7.813 0.131 RESID 81 (N): N 119.257 119.257 114.733 4.524 RESID 81 (N): HA 4.961 4.961 4.778 0.183 RESID 81 (N): C 175.030 175.030 175.386 -0.356 RESID 81 (N): CA 52.806 52.806 53.613 -0.807 RESID 81 (N): CB 37.454 37.454 40.023 -2.569 RESID 81 (N): H 7.843 7.843 7.865 -0.022 RESID 82 (T): N 109.817 109.817 113.300 -3.483 RESID 82 (T): HA 4.391 4.391 4.525 -0.134 RESID 82 (T): C 175.114 175.114 175.235 -0.121 RESID 82 (T): CA 60.155 60.155 61.826 -1.671 RESID 82 (T): CB 72.327 72.327 70.652 1.675 RESID 82 (T): H 7.514 7.514 7.520 -0.006 RESID 83 (G): N 109.536 109.536 107.648 1.888 RESID 83 (G): C 173.492 173.492 174.002 -0.510 RESID 83 (G): CA 44.126 44.126 44.195 -0.069 RESID 83 (G): H 8.406 8.406 8.462 -0.056 RESID 84 (Q): N 117.293 117.293 118.693 -1.400 RESID 84 (Q): HA 3.968 3.968 4.243 -0.275 RESID 84 (Q): C 175.351 175.351 175.542 -0.191 RESID 84 (Q): CA 58.512 58.512 57.434 1.078 RESID 84 (Q): CB 29.023 29.023 29.483 -0.460 RESID 84 (Q): H 8.218 8.218 8.404 -0.186 RESID 85 (V): N 116.238 116.238 117.837 -1.599 RESID 85 (V): HA 4.692 4.692 4.579 0.113 RESID 85 (V): C 175.864 175.864 175.485 0.379 RESID 85 (V): CA 61.342 61.342 61.000 0.342 RESID 85 (V): CB 33.374 33.374 33.137 0.237 RESID 85 (V): H 7.715 7.715 7.621 0.094 RESID 86 (V): N 128.273 128.273 127.261 1.012 RESID 86 (V): HA 4.524 4.524 4.389 0.135 RESID 86 (V): C 173.320 173.320 174.461 -1.141 RESID 86 (V): CA 60.786 60.786 60.761 0.025 RESID 86 (V): CB 35.105 35.105 35.400 -0.295 RESID 86 (V): H 9.034 9.034 8.456 0.578 RESID 87 (H): N 126.224 126.224 125.153 1.071 RESID 87 (H): HA 5.037 5.037 4.985 0.052 RESID 87 (H): C 174.442 174.442 174.492 -0.050 RESID 87 (H): CA 55.758 55.758 55.590 0.168 RESID 87 (H): CB 31.501 31.501 30.122 1.379 RESID 87 (H): H 8.761 8.761 8.843 -0.082 RESID 88 (L): N 126.604 126.604 125.028 1.576 RESID 88 (L): HA 4.969 4.969 4.871 0.098 RESID 88 (L): C 173.306 173.306 174.541 -1.235 RESID 88 (L): CA 53.649 53.649 53.628 0.021 RESID 88 (L): CB 45.288 45.288 44.997 0.291 RESID 88 (L): H 9.045 9.045 9.323 -0.278 RESID 89 (L): N 124.501 124.501 124.797 -0.296 RESID 89 (L): HA 4.721 4.721 4.810 -0.089 RESID 89 (L): C 175.180 175.180 174.351 0.829 RESID 89 (L): CA 53.738 53.738 53.399 0.339 RESID 89 (L): CB 45.366 45.366 44.533 0.833 RESID 89 (L): H 7.977 7.977 8.475 -0.498 RESID 90 (L): N 127.520 127.520 125.942 1.578 RESID 90 (L): HA 5.289 5.289 4.993 0.296 RESID 90 (L): C 173.616 173.616 174.387 -0.771 RESID 90 (L): CA 54.155 54.155 53.456 0.699 RESID 90 (L): CB 46.020 46.020 46.189 -0.169 RESID 90 (L): H 8.896 8.896 8.493 0.403 RESID 91 (E): N 118.964 118.964 117.525 1.439 RESID 91 (E): HA 5.086 5.086 5.171 -0.085 RESID 91 (E): C 176.652 176.652 175.574 1.078 RESID 91 (E): CA 53.818 53.818 54.015 -0.197 RESID 91 (E): CB 33.906 33.906 33.416 0.490 RESID 91 (E): H 8.825 8.825 7.981 0.844 RESID 92 (K): N 128.805 128.805 120.827 7.978 RESID 92 (K): HA 4.369 4.369 4.526 -0.157 RESID 92 (K): C 178.011 178.011 176.866 1.145 RESID 92 (K): CA 56.340 56.340 56.590 -0.250 RESID 92 (K): CB 32.069 32.069 33.233 -1.164 RESID 92 (K): H 9.333 9.333 8.947 0.386 RESID 93 (G): N 117.774 117.774 109.078 8.696 RESID 93 (G): C 173.157 173.157 173.068 0.089 RESID 93 (G): CA 45.175 45.175 44.874 0.301 RESID 93 (G): H 9.735 9.735 8.528 1.207 RESID 94 (Q): N 116.912 116.912 119.027 -2.115 RESID 94 (Q): HA 4.264 4.264 4.701 -0.437 RESID 94 (Q): C 175.955 175.955 175.049 0.906 RESID 94 (Q): CA 55.501 55.501 54.407 1.094 RESID 94 (Q): CB 29.718 29.718 29.600 0.118 RESID 94 (Q): H 8.243 8.243 7.894 0.349 RESID 95 (S): N 118.157 118.157 118.598 -0.441 RESID 95 (S): HA 4.662 4.662 4.916 -0.254 RESID 95 (S): CA 56.615 56.615 57.151 -0.536 RESID 95 (S): CB 63.203 63.203 62.822 0.381 RESID 95 (S): H 8.396 8.396 8.363 0.033 RESID 96 (P): HA 4.477 4.477 4.487 -0.010 RESID 96 (P): C 176.303 176.303 176.633 -0.330 RESID 96 (P): CA 63.514 63.514 62.793 0.721 RESID 96 (P): CB 31.929 31.929 31.857 0.072 N HA C CA CB H RESID 3 (K): 2.513 0.079 ----- -1.009 -0.567 0.598 RESID 4 (P): ----- -0.379 -0.207 0.656 0.008 ----- RESID 5 (G): 1.461 ----- 0.021 0.272 ----- 1.074 RESID 6 (D): -0.370 0.082 0.118 0.006 -0.451 0.713 RESID 7 (I): -3.926 0.664 0.855 -1.044 -1.022 0.006 RESID 8 (F): 0.732 0.030 -2.728 0.140 -0.459 0.682 RESID 9 (E): -1.664 0.329 -0.275 -1.531 2.201 -0.089 RESID 10 (V): -4.717 -0.283 -1.006 0.277 1.556 -0.572 RESID 11 (E): -0.306 -0.045 -0.399 0.464 0.348 -0.762 RESID 12 (L): -0.074 0.016 -0.753 -0.261 2.278 0.335 RESID 13 (A): -2.523 0.231 0.082 -0.972 -1.584 0.004 RESID 14 (K): -1.215 -0.769 0.261 2.482 2.463 0.293 RESID 15 (N): 0.169 0.260 ----- -2.605 1.916 -0.033 RESID 16 (D): ----- -0.171 -0.263 -0.944 -2.143 ----- RESID 17 (N): -0.780 -0.423 0.884 1.550 -1.906 0.774 RESID 18 (S): -1.788 0.542 ----- -2.566 1.181 -0.323 RESID 19 (L): 4.937 0.136 -1.379 -0.383 2.001 0.898 RESID 20 (G): -2.206 ----- 2.273 0.753 ----- 0.154 RESID 21 (I): -2.344 -0.117 0.688 -0.045 0.875 -0.093 RESID 22 (C): 0.820 0.199 2.951 -5.573 4.117 -0.042 RESID 23 (V): 1.909 0.128 -0.226 -0.137 0.322 0.726 RESID 24 (T): 1.018 -0.112 -1.357 -0.215 0.504 0.436 RESID 25 (G): 1.945 ----- 1.272 -0.214 ----- -0.341 RESID 26 (G): -0.244 ----- 0.582 -1.450 ----- -0.268 RESID 27 (V): -5.535 0.191 -0.224 1.535 1.160 -0.284 RESID 28 (N): 0.311 0.431 0.408 -0.261 0.424 0.612 RESID 29 (T): -2.575 0.268 ----- 1.065 1.390 -0.387 RESID 30 (S): -1.802 0.400 0.617 -1.889 0.438 -0.246 RESID 31 (V): 2.498 0.012 0.434 0.635 0.700 0.171 RESID 32 (R): -2.140 -0.162 ----- -0.240 -0.376 -0.242 RESID 33 (H): ----- 0.111 -1.210 -0.271 -0.912 ----- RESID 34 (G): 1.823 ----- -0.548 0.848 ----- 0.745 RESID 35 (G): -2.739 ----- -3.497 0.547 ----- -0.097 RESID 36 (I): -1.030 -0.020 -0.706 -1.869 -1.522 0.645 RESID 37 (Y): -2.474 0.086 0.218 -0.413 0.442 -0.447 RESID 38 (V): -1.005 -0.288 -0.308 -0.001 -0.039 0.264 RESID 39 (K): 4.344 -0.052 -1.059 0.332 -0.095 0.743 RESID 40 (A): -4.336 -0.136 -0.400 0.308 0.797 -0.096 RESID 41 (V): 0.809 -0.170 0.152 1.139 -2.554 0.392 RESID 42 (I): 0.550 -0.128 ----- 0.272 0.236 -0.364 RESID 43 (P): ----- -0.162 0.800 1.115 0.682 ----- RESID 44 (Q): 0.906 -0.071 0.286 1.497 -0.197 0.753 RESID 45 (G): 1.142 ----- 0.195 0.480 ----- -0.026 RESID 46 (A): -1.871 0.051 1.570 -0.102 -0.035 0.678 RESID 47 (A): -2.063 0.134 1.274 -0.422 0.736 -0.691 RESID 48 (E): 5.372 -0.255 -0.992 0.756 0.069 1.170 RESID 49 (S): -1.344 -0.083 -0.606 0.454 -0.517 -0.097 RESID 50 (D): 0.432 -0.096 0.467 1.480 2.590 -0.233 RESID 51 (G): -3.228 ----- -0.166 0.496 ----- -0.976 RESID 52 (R): -1.070 0.118 -0.073 1.711 2.158 0.009 RESID 53 (I): 1.179 0.208 -0.702 0.476 1.081 0.681 RESID 54 (H): -1.543 -0.081 -0.589 1.042 0.962 -0.364 RESID 55 (K): 0.193 -0.458 -0.388 1.013 0.540 0.065 RESID 56 (G): -0.866 ----- -0.001 -0.183 ----- 0.583 RESID 57 (D): -1.257 0.222 0.123 -0.153 -0.720 0.293 RESID 58 (R): 0.960 0.081 0.971 -0.266 2.015 0.739 RESID 59 (V): 1.828 -0.557 -0.802 0.759 -2.113 0.210 RESID 60 (L): 5.725 -0.577 2.213 1.194 -0.640 0.341 RESID 61 (A): -1.244 -0.179 0.049 1.835 -0.653 0.388 RESID 62 (V): 0.427 -0.063 -0.462 -0.765 -0.057 -0.230 RESID 63 (N): 0.966 0.121 -0.386 0.020 -1.196 0.823 RESID 64 (G): 1.394 ----- -0.263 0.095 ----- 0.436 RESID 65 (V): 1.168 -0.224 0.247 0.906 -1.009 0.105 RESID 66 (S): -3.431 -0.030 2.352 -0.936 0.410 -0.092 RESID 67 (L): -0.020 -0.083 -0.648 -0.197 -0.890 0.092 RESID 68 (E): 3.874 -0.094 0.037 0.940 -0.200 0.410 RESID 69 (G): 2.462 ----- -0.879 0.183 ----- -0.210 RESID 70 (A): -1.548 0.163 3.169 0.239 0.046 0.448 RESID 71 (T): 2.199 0.136 -1.156 -0.085 0.382 0.142 RESID 72 (H): 0.414 -0.327 -0.795 1.970 0.790 0.351 RESID 73 (K): -2.844 -0.011 0.031 0.261 0.700 0.713 RESID 74 (Q): -2.015 -0.118 1.731 -0.194 -0.212 0.040 RESID 75 (A): 2.307 -0.302 -0.792 0.544 1.021 0.521 RESID 76 (V): -0.603 -0.543 2.255 1.045 -0.440 0.708 RESID 77 (C): -1.171 0.156 -0.606 -1.333 11.091 -0.085 RESID 78 (T): 0.814 -0.127 -0.586 0.728 -0.432 0.234 RESID 79 (L): -2.924 -0.154 ----- 0.062 0.244 0.235 RESID 80 (R): 4.535 0.108 0.544 -0.261 0.806 0.131 RESID 81 (N): 4.524 0.183 -0.356 -0.807 -2.569 -0.022 RESID 82 (T): -3.483 -0.134 -0.121 -1.671 1.675 -0.006 RESID 83 (G): 1.888 ----- -0.510 -0.069 ----- -0.056 RESID 84 (Q): -1.400 -0.275 -0.191 1.078 -0.460 -0.186 RESID 85 (V): -1.599 0.113 0.379 0.342 0.237 0.094 RESID 86 (V): 1.012 0.135 -1.141 0.025 -0.295 0.578 RESID 87 (H): 1.071 0.052 -0.050 0.168 1.379 -0.082 RESID 88 (L): 1.576 0.098 -1.235 0.021 0.291 -0.278 RESID 89 (L): -0.296 -0.089 0.829 0.339 0.833 -0.498 RESID 90 (L): 1.578 0.296 -0.771 0.699 -0.169 0.403 RESID 91 (E): 1.439 -0.085 1.078 -0.197 0.490 0.844 RESID 92 (K): 7.978 -0.157 1.145 -0.250 -1.164 0.386 RESID 93 (G): 8.696 ----- 0.089 0.301 ----- 1.207 RESID 94 (Q): -2.115 -0.437 0.906 1.094 0.118 0.349 RESID 95 (S): -0.441 -0.254 ----- -0.536 0.381 0.033 RESID 96 (P): ----- -0.010 -0.330 0.721 0.072 ----- DATA CS_STAT_INFO N RMS: 2.594 ppm Count: 89 Average Difference: -0.109 +/- 2.607 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 108 Average Difference: -0.030 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 87 Average Difference: -0.020 +/- 1.074 ppm DATA CS_STAT_INFO CA RMS: 1.093 ppm Count: 95 Average Difference: -0.077 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.719 ppm Count: 82 Average Difference: -0.359 +/- 1.691 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 89 Average Difference: -0.187 +/- 0.450 ppm