For BMRB entry 25085: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.104 125.104 123.090 2.014 RESID 2 (A): HA 4.287 4.287 4.550 -0.263 RESID 2 (A): C 176.800 176.800 175.771 1.029 RESID 2 (A): CA 52.429 52.429 51.914 0.515 RESID 2 (A): CB 19.407 19.407 19.395 0.012 RESID 2 (A): H 8.344 8.344 7.961 0.383 RESID 3 (L): N 120.515 120.515 118.586 1.929 RESID 3 (L): HA 4.452 4.452 4.881 -0.429 RESID 3 (L): C 176.497 176.497 176.393 0.104 RESID 3 (L): CA 54.698 54.698 54.513 0.185 RESID 3 (L): CB 43.203 43.203 42.346 0.857 RESID 3 (L): H 8.070 8.070 7.702 0.368 RESID 4 (T): N 117.803 117.803 121.207 -3.404 RESID 4 (T): HA 4.480 4.480 4.729 -0.249 RESID 4 (T): C 173.872 173.872 173.899 -0.027 RESID 4 (T): CA 62.247 62.247 61.248 0.999 RESID 4 (T): CB 70.533 70.533 71.324 -0.791 RESID 4 (T): H 7.954 7.954 8.376 -0.422 RESID 5 (T): N 121.501 121.501 116.109 5.392 RESID 5 (T): HA 5.289 5.289 4.488 0.801 RESID 5 (T): C 174.162 174.162 173.592 0.570 RESID 5 (T): CA 62.102 62.102 62.232 -0.130 RESID 5 (T): CB 69.457 69.457 69.579 -0.122 RESID 5 (T): H 8.640 8.640 8.453 0.187 RESID 6 (I): N 122.023 122.023 124.019 -1.996 RESID 6 (I): HA 4.988 4.988 4.463 0.524 RESID 6 (I): C 173.377 173.377 173.875 -0.498 RESID 6 (I): CA 58.611 58.611 59.759 -1.148 RESID 6 (I): CB 42.821 42.821 42.686 0.135 RESID 6 (I): H 8.977 8.977 9.207 -0.230 RESID 7 (S): N 122.659 122.659 117.975 4.684 RESID 7 (S): HA 4.768 4.768 5.095 -0.327 RESID 7 (S): CA 56.790 56.790 54.703 2.087 RESID 7 (S): CB 63.235 63.235 64.101 -0.866 RESID 7 (S): H 9.242 9.242 8.641 0.601 RESID 8 (P): HA 4.207 4.207 4.315 -0.108 RESID 8 (P): C 176.787 176.787 178.496 -1.709 RESID 8 (P): CA 66.443 66.443 65.413 1.030 RESID 8 (P): CB 32.724 32.724 31.994 0.730 RESID 9 (H): N 113.700 113.700 114.403 -0.703 RESID 9 (H): HA 3.990 3.990 4.462 -0.472 RESID 9 (H): C 178.123 178.123 177.262 0.861 RESID 9 (H): CA 60.827 60.827 59.559 1.268 RESID 9 (H): CB 29.552 29.552 29.895 -0.344 RESID 9 (H): H 8.172 8.172 8.266 -0.094 RESID 10 (D): N 120.665 120.665 120.632 0.033 RESID 10 (D): HA 4.369 4.369 4.591 -0.222 RESID 10 (D): C 179.100 179.100 177.716 1.384 RESID 10 (D): CA 57.071 57.071 56.609 0.462 RESID 10 (D): CB 39.529 39.529 41.249 -1.720 RESID 10 (D): H 7.706 7.706 8.691 -0.985 RESID 11 (A): N 123.686 123.686 121.714 1.972 RESID 11 (A): HA 3.782 3.782 3.754 0.028 RESID 11 (A): C 178.260 178.260 178.945 -0.685 RESID 11 (A): CA 55.142 55.142 55.268 -0.126 RESID 11 (A): CB 18.293 18.293 18.084 0.209 RESID 11 (A): H 8.896 8.896 7.585 1.311 RESID 12 (Q): N 117.521 117.521 118.258 -0.737 RESID 12 (Q): HA 4.000 4.000 3.978 0.022 RESID 12 (Q): C 178.499 178.499 177.922 0.577 RESID 12 (Q): CA 60.102 60.102 59.432 0.670 RESID 12 (Q): CB 28.743 28.743 28.383 0.360 RESID 12 (Q): H 8.431 8.431 8.070 0.361 RESID 13 (E): N 118.578 118.578 118.298 0.280 RESID 13 (E): HA 4.059 4.059 4.047 0.012 RESID 13 (E): C 178.352 178.352 178.640 -0.288 RESID 13 (E): CA 59.079 59.079 58.933 0.146 RESID 13 (E): CB 29.213 29.213 28.991 0.221 RESID 13 (E): H 7.234 7.234 7.990 -0.756 RESID 14 (L): N 119.848 119.848 117.277 2.571 RESID 14 (L): HA 3.891 3.891 4.223 -0.332 RESID 14 (L): C 180.773 180.773 178.483 2.290 RESID 14 (L): CA 57.958 57.958 56.756 1.202 RESID 14 (L): CB 41.715 41.715 42.154 -0.439 RESID 14 (L): H 7.582 7.582 7.431 0.151 RESID 15 (I): N 122.392 122.392 119.524 2.868 RESID 15 (I): HA 3.924 3.924 3.653 0.271 RESID 15 (I): C 180.109 180.109 177.643 2.466 RESID 15 (I): CA 64.663 64.663 64.574 0.089 RESID 15 (I): CB 38.900 38.900 37.597 1.303 RESID 15 (I): H 8.772 8.772 7.858 0.914 RESID 16 (A): N 123.856 123.856 119.621 4.235 RESID 16 (A): HA 4.183 4.183 4.261 -0.078 RESID 16 (A): C 179.100 179.100 178.375 0.725 RESID 16 (A): CA 54.806 54.806 53.580 1.226 RESID 16 (A): CB 17.646 17.646 18.832 -1.186 RESID 16 (A): H 7.808 7.808 7.576 0.232 RESID 17 (R): N 115.329 115.329 119.388 -4.059 RESID 17 (R): HA 4.404 4.404 4.331 0.073 RESID 17 (R): C 176.446 176.446 177.384 -0.938 RESID 17 (R): CA 56.015 56.015 57.205 -1.190 RESID 17 (R): CB 30.676 30.676 31.324 -0.648 RESID 17 (R): H 7.280 7.280 8.329 -1.049 RESID 18 (G): N 107.395 107.395 104.224 3.171 RESID 18 (G): C 174.072 174.072 173.649 0.423 RESID 18 (G): CA 45.218 45.218 44.619 0.599 RESID 18 (G): H 7.795 7.795 8.312 -0.517 RESID 19 (A): N 123.197 123.197 123.959 -0.762 RESID 19 (A): HA 4.217 4.217 4.071 0.146 RESID 19 (A): C 176.261 176.261 177.378 -1.117 RESID 19 (A): CA 52.674 52.674 53.261 -0.587 RESID 19 (A): CB 19.411 19.411 19.327 0.084 RESID 19 (A): H 7.980 7.980 7.571 0.409 RESID 20 (K): N 118.629 118.629 122.453 -3.824 RESID 20 (K): HA 4.308 4.308 4.434 -0.126 RESID 20 (K): C 173.981 173.981 175.175 -1.194 RESID 20 (K): CA 53.820 53.820 55.133 -1.313 RESID 20 (K): CB 33.571 33.571 32.972 0.598 RESID 20 (K): H 7.589 7.589 7.988 -0.399 RESID 21 (L): N 126.686 126.686 126.248 0.438 RESID 21 (L): HA 5.154 5.154 4.553 0.601 RESID 21 (L): C 174.076 174.076 175.843 -1.767 RESID 21 (L): CA 53.262 53.262 55.016 -1.754 RESID 21 (L): CB 44.350 44.350 43.256 1.094 RESID 21 (L): H 8.812 8.812 8.721 0.091 RESID 22 (I): N 127.566 127.566 121.786 5.780 RESID 22 (I): HA 4.678 4.678 4.840 -0.162 RESID 22 (I): C 173.136 173.136 173.706 -0.570 RESID 22 (I): CA 60.160 60.160 59.451 0.709 RESID 22 (I): CB 39.842 39.842 41.604 -1.762 RESID 22 (I): H 9.416 9.416 8.944 0.472 RESID 23 (D): N 129.217 129.217 124.105 5.112 RESID 23 (D): HA 3.806 3.806 4.957 -1.151 RESID 23 (D): C 176.042 176.042 175.103 0.939 RESID 23 (D): CA 52.005 52.005 51.942 0.063 RESID 23 (D): CB 42.984 42.984 44.056 -1.072 RESID 23 (D): H 8.619 8.619 8.748 -0.129 RESID 24 (I): N 115.522 115.522 120.178 -4.656 RESID 24 (I): HA 5.255 5.255 4.983 0.272 RESID 24 (I): C 178.920 178.920 173.787 5.133 RESID 24 (I): CA 60.188 60.188 59.828 0.360 RESID 24 (I): CB 38.015 38.015 37.839 0.176 RESID 24 (I): H 7.877 7.877 7.593 0.284 RESID 25 (R): N 124.317 124.317 122.406 1.911 RESID 25 (R): HA 4.170 4.170 4.544 -0.374 RESID 25 (R): C 171.756 171.756 174.208 -2.452 RESID 25 (R): CA 56.547 56.547 54.812 1.735 RESID 25 (R): CB 30.897 30.897 31.083 -0.186 RESID 25 (R): H 8.235 8.235 7.611 0.624 RESID 26 (D): N 112.059 112.059 121.293 -9.234 RESID 26 (D): HA 4.609 4.609 4.942 -0.333 RESID 26 (D): C 177.934 177.934 176.979 0.955 RESID 26 (D): CA 54.398 54.398 53.340 1.058 RESID 26 (D): CB 42.029 42.029 42.140 -0.111 RESID 26 (D): H 7.730 7.730 8.629 -0.899 RESID 27 (A): N 121.435 121.435 128.505 -7.070 RESID 27 (A): HA 3.959 3.959 3.901 0.058 RESID 27 (A): C 179.388 179.388 178.575 0.813 RESID 27 (A): CA 55.829 55.829 55.754 0.075 RESID 27 (A): CB 18.572 18.572 18.177 0.395 RESID 27 (A): H 8.797 8.797 8.869 -0.072 RESID 28 (D): N 114.759 114.759 117.534 -2.775 RESID 28 (D): HA 4.314 4.314 4.381 -0.067 RESID 28 (D): C 178.738 178.738 178.873 -0.135 RESID 28 (D): CA 56.997 56.997 57.431 -0.434 RESID 28 (D): CB 39.811 39.811 40.519 -0.708 RESID 28 (D): H 8.755 8.755 8.778 -0.023 RESID 29 (E): N 119.562 119.562 118.438 1.124 RESID 29 (E): HA 4.116 4.116 4.226 -0.110 RESID 29 (E): C 178.473 178.473 178.975 -0.502 RESID 29 (E): CA 58.928 58.928 58.328 0.600 RESID 29 (E): CB 29.395 29.395 30.207 -0.812 RESID 29 (E): H 7.446 7.446 8.647 -1.201 RESID 30 (Y): N 120.494 120.494 121.165 -0.671 RESID 30 (Y): HA 4.092 4.092 4.547 -0.455 RESID 30 (Y): C 176.988 176.988 177.525 -0.537 RESID 30 (Y): CA 60.931 60.931 60.981 -0.050 RESID 30 (Y): CB 39.534 39.534 38.765 0.769 RESID 30 (Y): H 7.545 7.545 7.610 -0.065 RESID 31 (L): N 118.227 118.227 118.880 -0.653 RESID 31 (L): HA 3.916 3.916 4.038 -0.122 RESID 31 (L): C 178.824 178.824 178.205 0.619 RESID 31 (L): CA 57.444 57.444 58.091 -0.647 RESID 31 (L): CB 41.941 41.941 42.337 -0.396 RESID 31 (L): H 8.235 8.235 8.909 -0.674 RESID 32 (R): N 117.334 117.334 115.863 1.471 RESID 32 (R): HA 4.112 4.112 4.098 0.014 RESID 32 (R): C 177.008 177.008 176.667 0.341 RESID 32 (R): CA 59.366 59.366 58.271 1.095 RESID 32 (R): CB 30.938 30.938 30.417 0.521 RESID 32 (R): H 7.133 7.133 7.555 -0.422 RESID 33 (E): N 117.282 117.282 119.358 -2.076 RESID 33 (E): HA 4.893 4.893 4.404 0.489 RESID 33 (E): C 173.503 173.503 173.567 -0.064 RESID 33 (E): CA 56.291 56.291 55.943 0.348 RESID 33 (E): CB 32.248 32.248 32.790 -0.542 RESID 33 (E): H 7.521 7.521 7.478 0.043 RESID 34 (H): N 117.828 117.828 124.736 -6.908 RESID 34 (H): HA 4.627 4.627 4.096 0.531 RESID 34 (H): C 171.950 171.950 172.753 -0.803 RESID 34 (H): CA 54.304 54.304 54.169 0.135 RESID 34 (H): CB 30.712 30.712 33.435 -2.724 RESID 34 (H): H 8.354 8.354 9.264 -0.910 RESID 35 (I): N 126.965 126.965 123.534 3.431 RESID 35 (I): HA 3.973 3.973 4.204 -0.231 RESID 35 (I): CA 60.500 60.500 57.678 2.822 RESID 35 (I): CB 38.822 38.822 38.217 0.605 RESID 35 (I): H 10.032 10.032 7.853 2.179 RESID 36 (P): HA 4.033 4.033 4.245 -0.212 RESID 36 (P): C 177.308 177.308 176.204 1.104 RESID 36 (P): CA 66.191 66.191 63.646 2.545 RESID 36 (P): CB 31.701 31.701 29.846 1.855 RESID 37 (E): N 113.735 113.735 117.170 -3.435 RESID 37 (E): HA 4.083 4.083 4.355 -0.272 RESID 37 (E): C 176.274 176.274 174.483 1.791 RESID 37 (E): CA 58.285 58.285 56.300 1.985 RESID 37 (E): CB 28.895 28.895 29.555 -0.660 RESID 37 (E): H 8.625 8.625 9.201 -0.576 RESID 38 (A): N 122.325 122.325 121.790 0.535 RESID 38 (A): HA 4.484 4.484 4.699 -0.215 RESID 38 (A): C 178.043 178.043 175.383 2.660 RESID 38 (A): CA 52.385 52.385 51.543 0.842 RESID 38 (A): CB 21.151 21.151 21.943 -0.792 RESID 38 (A): H 8.160 8.160 7.521 0.639 RESID 39 (D): N 123.726 123.726 120.442 3.284 RESID 39 (D): HA 4.856 4.856 4.778 0.078 RESID 39 (D): C 174.077 174.077 175.054 -0.977 RESID 39 (D): CA 53.498 53.498 53.750 -0.252 RESID 39 (D): CB 45.176 45.176 42.381 2.795 RESID 39 (D): H 9.095 9.095 8.971 0.124 RESID 40 (L): N 123.111 123.111 123.612 -0.501 RESID 40 (L): HA 4.339 4.339 4.146 0.193 RESID 40 (L): C 176.159 176.159 175.436 0.723 RESID 40 (L): CA 54.766 54.766 53.703 1.063 RESID 40 (L): CB 41.988 41.988 43.229 -1.241 RESID 40 (L): H 8.199 8.199 8.256 -0.057 RESID 41 (A): N 130.678 130.678 130.392 0.286 RESID 41 (A): HA 4.430 4.430 4.720 -0.290 RESID 41 (A): CA 49.844 49.844 49.646 0.198 RESID 41 (A): CB 18.765 18.765 19.918 -1.153 RESID 41 (A): H 8.705 8.705 8.795 -0.090 RESID 42 (P): HA 4.133 4.133 4.405 -0.272 RESID 42 (P): C 178.946 178.946 178.105 0.841 RESID 42 (P): CA 62.119 62.119 62.924 -0.805 RESID 42 (P): CB 33.383 33.383 32.070 1.313 RESID 43 (L): N 124.604 124.604 127.965 -3.361 RESID 43 (L): HA 3.881 3.881 3.817 0.064 RESID 43 (L): C 176.869 176.869 178.751 -1.882 RESID 43 (L): CA 58.639 58.639 58.862 -0.223 RESID 43 (L): CB 41.848 41.848 41.839 0.009 RESID 43 (L): H 8.330 8.330 8.607 -0.277 RESID 44 (S): N 110.167 110.167 112.617 -2.450 RESID 44 (S): HA 4.147 4.147 4.057 0.090 RESID 44 (S): C 177.107 177.107 176.346 0.761 RESID 44 (S): CA 61.043 61.043 61.363 -0.320 RESID 44 (S): CB 61.765 61.765 62.551 -0.786 RESID 44 (S): H 8.553 8.553 8.295 0.258 RESID 45 (V): N 123.549 123.549 122.084 1.465 RESID 45 (V): HA 3.825 3.825 3.861 -0.036 RESID 45 (V): C 178.328 178.328 177.690 0.638 RESID 45 (V): CA 65.576 65.576 65.204 0.372 RESID 45 (V): CB 31.889 31.889 31.449 0.440 RESID 45 (V): H 7.181 7.181 8.496 -1.315 RESID 46 (L): N 120.336 120.336 121.408 -1.072 RESID 46 (L): HA 3.826 3.826 4.150 -0.324 RESID 46 (L): C 179.996 179.996 178.490 1.506 RESID 46 (L): CA 57.602 57.602 57.654 -0.052 RESID 46 (L): CB 41.691 41.691 42.109 -0.418 RESID 46 (L): H 8.040 8.040 8.145 -0.105 RESID 47 (E): N 115.713 115.713 118.340 -2.627 RESID 47 (E): HA 3.820 3.820 3.970 -0.150 RESID 47 (E): C 177.029 177.029 178.116 -1.087 RESID 47 (E): CA 59.317 59.317 59.005 0.312 RESID 47 (E): CB 30.526 30.526 29.950 0.576 RESID 47 (E): H 8.567 8.567 8.270 0.297 RESID 48 (Q): N 116.740 116.740 116.304 0.436 RESID 48 (Q): HA 4.281 4.281 4.283 -0.002 RESID 48 (Q): C 177.605 177.605 177.726 -0.121 RESID 48 (Q): CA 57.827 57.827 57.128 0.699 RESID 48 (Q): CB 29.985 29.985 29.276 0.709 RESID 48 (Q): H 7.472 7.472 7.822 -0.350 RESID 49 (S): N 111.004 111.004 116.201 -5.197 RESID 49 (S): HA 4.648 4.648 4.377 0.271 RESID 49 (S): C 174.859 174.859 174.646 0.213 RESID 49 (S): CA 58.406 58.406 58.678 -0.272 RESID 49 (S): CB 64.758 64.758 64.503 0.255 RESID 49 (S): H 8.657 8.657 7.854 0.803 RESID 50 (G): N 110.839 110.839 109.789 1.050 RESID 50 (G): C 172.398 172.398 173.617 -1.219 RESID 50 (G): CA 44.444 44.444 45.300 -0.856 RESID 50 (G): H 7.846 7.846 7.445 0.401 RESID 51 (L): N 121.009 121.009 124.674 -3.665 RESID 51 (L): HA 4.244 4.244 4.724 -0.480 RESID 51 (L): CA 52.593 52.593 51.192 1.401 RESID 51 (L): CB 43.381 43.381 43.351 0.030 RESID 51 (L): H 8.647 8.647 7.889 0.758 RESID 52 (P): HA 4.349 4.349 4.384 -0.035 RESID 52 (P): C 177.247 177.247 177.426 -0.179 RESID 52 (P): CA 62.980 62.980 63.283 -0.303 RESID 52 (P): CB 32.423 32.423 29.949 2.474 RESID 53 (A): N 126.595 126.595 125.289 1.306 RESID 53 (A): HA 3.870 3.870 3.975 -0.105 RESID 53 (A): C 180.484 180.484 179.217 1.267 RESID 53 (A): CA 55.829 55.829 54.990 0.839 RESID 53 (A): CB 18.248 18.248 18.608 -0.360 RESID 53 (A): H 8.643 8.643 9.035 -0.392 RESID 54 (K): N 113.898 113.898 118.928 -5.030 RESID 54 (K): HA 4.167 4.167 4.165 0.002 RESID 54 (K): C 176.704 176.704 178.720 -2.016 RESID 54 (K): CA 57.893 57.893 58.624 -0.731 RESID 54 (K): CB 31.892 31.892 32.284 -0.392 RESID 54 (K): H 8.442 8.442 8.025 0.417 RESID 55 (L): N 117.932 117.932 119.246 -1.314 RESID 55 (L): HA 4.308 4.308 4.299 0.009 RESID 55 (L): C 174.589 174.589 177.961 -3.372 RESID 55 (L): CA 54.003 54.003 56.712 -2.708 RESID 55 (L): CB 41.649 41.649 42.365 -0.716 RESID 55 (L): H 7.805 7.805 8.433 -0.628 RESID 56 (R): N 116.873 116.873 118.064 -1.191 RESID 56 (R): HA 4.006 4.006 4.411 -0.405 RESID 56 (R): C 175.542 175.542 175.558 -0.016 RESID 56 (R): CA 57.428 57.428 56.036 1.392 RESID 56 (R): CB 29.651 29.651 30.699 -1.048 RESID 56 (R): H 6.971 6.971 7.598 -0.627 RESID 57 (H): N 122.622 122.622 116.636 5.986 RESID 57 (H): HA 4.596 4.596 4.511 0.085 RESID 57 (H): C 173.855 173.855 173.180 0.675 RESID 57 (H): CA 55.780 55.780 56.131 -0.351 RESID 57 (H): CB 33.878 33.878 30.688 3.190 RESID 57 (H): H 7.281 7.281 7.510 -0.229 RESID 58 (E): N 120.479 120.479 118.270 2.209 RESID 58 (E): HA 4.052 4.052 4.389 -0.337 RESID 58 (E): C 176.762 176.762 175.359 1.403 RESID 58 (E): CA 59.634 59.634 56.645 2.989 RESID 58 (E): CB 29.931 29.931 31.434 -1.503 RESID 58 (E): H 7.626 7.626 8.337 -0.711 RESID 59 (Q): N 118.110 118.110 117.993 0.117 RESID 59 (Q): HA 5.479 5.479 5.274 0.205 RESID 59 (Q): C 174.322 174.322 174.910 -0.588 RESID 59 (Q): CA 55.486 55.486 54.952 0.534 RESID 59 (Q): CB 33.151 33.151 31.413 1.738 RESID 59 (Q): H 8.560 8.560 8.125 0.435 RESID 60 (I): N 122.789 122.789 122.140 0.649 RESID 60 (I): HA 4.531 4.531 4.787 -0.256 RESID 60 (I): C 173.352 173.352 174.530 -1.178 RESID 60 (I): CA 59.794 59.794 59.964 -0.170 RESID 60 (I): CB 43.188 43.188 41.509 1.679 RESID 60 (I): H 8.735 8.735 7.912 0.823 RESID 61 (I): N 125.871 125.871 121.001 4.870 RESID 61 (I): HA 5.002 5.002 4.584 0.418 RESID 61 (I): C 175.195 175.195 174.281 0.914 RESID 61 (I): CA 58.419 58.419 59.879 -1.460 RESID 61 (I): CB 40.270 40.270 41.746 -1.476 RESID 61 (I): H 9.057 9.057 8.654 0.403 RESID 62 (F): N 123.742 123.742 122.898 0.844 RESID 62 (F): HA 5.810 5.810 5.664 0.146 RESID 62 (F): C 176.135 176.135 174.859 1.276 RESID 62 (F): CA 56.960 56.960 56.201 0.759 RESID 62 (F): CB 43.352 43.352 42.735 0.617 RESID 62 (F): H 8.977 8.977 8.844 0.133 RESID 63 (H): N 116.939 116.939 116.722 0.217 RESID 63 (H): HA 5.979 5.979 5.145 0.834 RESID 63 (H): C 171.108 171.108 173.292 -2.184 RESID 63 (H): CA 54.115 54.115 54.179 -0.064 RESID 63 (H): CB 36.861 36.861 32.550 4.311 RESID 63 (H): H 9.298 9.298 8.327 0.971 RESID 64 (C): N 119.251 119.251 120.922 -1.671 RESID 64 (C): HA 5.044 5.044 5.004 0.040 RESID 64 (C): C 177.438 177.438 175.574 1.864 RESID 64 (C): CA 56.886 56.886 56.161 0.725 RESID 64 (C): CB 29.425 29.425 31.238 -1.813 RESID 64 (C): H 8.156 8.156 8.980 -0.824 RESID 65 (Q): N 125.627 125.627 125.789 -0.162 RESID 65 (Q): HA 4.220 4.220 4.004 0.216 RESID 65 (Q): C 174.440 174.440 174.941 -0.501 RESID 65 (Q): CA 59.788 59.788 59.559 0.229 RESID 65 (Q): CB 29.370 29.370 28.937 0.433 RESID 65 (Q): H 8.937 8.937 9.154 -0.217 RESID 66 (A): N 118.880 118.880 117.903 0.977 RESID 66 (A): HA 5.115 5.115 4.876 0.239 RESID 66 (A): C 177.625 177.625 176.575 1.050 RESID 66 (A): CA 50.744 50.744 50.694 0.049 RESID 66 (A): CB 20.658 20.658 19.297 1.361 RESID 66 (A): H 9.024 9.024 7.353 1.671 RESID 67 (G): N 112.878 112.878 109.386 3.492 RESID 67 (G): C 174.810 174.810 173.949 0.861 RESID 67 (G): CA 45.642 45.642 46.499 -0.857 RESID 67 (G): H 8.845 8.845 8.120 0.725 RESID 68 (K): N 120.133 120.133 117.559 2.574 RESID 68 (K): HA 4.158 4.158 4.382 -0.224 RESID 68 (K): C 177.939 177.939 177.812 0.127 RESID 68 (K): CA 58.811 58.811 57.191 1.619 RESID 68 (K): CB 32.796 32.796 33.607 -0.811 RESID 68 (K): H 7.936 7.936 7.519 0.417 RESID 69 (R): N 125.804 125.804 119.092 6.712 RESID 69 (R): HA 4.217 4.217 4.380 -0.163 RESID 69 (R): C 180.944 180.944 178.007 2.937 RESID 69 (R): CA 60.010 60.010 58.654 1.356 RESID 69 (R): CB 30.974 30.974 29.906 1.068 RESID 69 (R): H 8.981 8.981 7.850 1.131 RESID 70 (T): N 116.681 116.681 116.219 0.462 RESID 70 (T): HA 3.607 3.607 4.017 -0.410 RESID 70 (T): C 176.434 176.434 176.525 -0.091 RESID 70 (T): CA 65.914 65.914 66.337 -0.423 RESID 70 (T): CB 68.169 68.169 68.308 -0.139 RESID 70 (T): H 10.382 10.382 8.308 2.074 RESID 71 (S): N 113.046 113.046 114.721 -1.675 RESID 71 (S): HA 3.993 3.993 4.213 -0.220 RESID 71 (S): C 177.594 177.594 175.836 1.758 RESID 71 (S): CA 62.500 62.500 61.088 1.412 RESID 71 (S): H 7.346 7.346 8.409 -1.063 RESID 72 (N): N 117.540 117.540 118.091 -0.551 RESID 72 (N): HA 4.598 4.598 4.607 -0.009 RESID 72 (N): C 175.595 175.595 176.720 -1.125 RESID 72 (N): CA 55.147 55.147 55.475 -0.328 RESID 72 (N): CB 38.821 38.821 38.901 -0.080 RESID 72 (N): H 8.078 8.078 7.364 0.714 RESID 73 (N): N 114.869 114.869 118.164 -3.295 RESID 73 (N): HA 5.159 5.159 4.685 0.474 RESID 73 (N): C 174.375 174.375 176.861 -2.486 RESID 73 (N): CA 52.976 52.976 54.077 -1.101 RESID 73 (N): CB 39.862 39.862 39.287 0.575 RESID 73 (N): H 7.290 7.290 8.296 -1.006 RESID 74 (A): N 124.647 124.647 122.320 2.327 RESID 74 (A): HA 3.721 3.721 3.725 -0.004 RESID 74 (A): C 177.908 177.908 178.657 -0.749 RESID 74 (A): CA 57.085 57.085 55.735 1.350 RESID 74 (A): CB 19.427 19.427 18.379 1.048 RESID 74 (A): H 7.105 7.105 8.663 -1.558 RESID 75 (D): N 114.917 114.917 115.883 -0.966 RESID 75 (D): HA 4.250 4.250 4.514 -0.264 RESID 75 (D): C 179.100 179.100 178.328 0.772 RESID 75 (D): CA 57.236 57.236 56.992 0.244 RESID 75 (D): CB 39.783 39.783 40.576 -0.793 RESID 75 (D): H 8.403 8.403 8.323 0.080 RESID 76 (K): N 121.888 121.888 119.969 1.919 RESID 76 (K): HA 4.053 4.053 4.172 -0.119 RESID 76 (K): C 178.832 178.832 178.741 0.091 RESID 76 (K): CA 58.864 58.864 57.883 0.981 RESID 76 (K): CB 32.423 32.423 32.438 -0.015 RESID 76 (K): H 7.652 7.652 7.951 -0.299 RESID 77 (L): N 118.644 118.644 120.766 -2.122 RESID 77 (L): HA 3.557 3.557 3.911 -0.354 RESID 77 (L): C 178.068 178.068 178.189 -0.121 RESID 77 (L): CA 57.692 57.692 57.630 0.062 RESID 77 (L): CB 40.077 40.077 41.331 -1.254 RESID 77 (L): H 8.146 8.146 8.375 -0.229 RESID 78 (A): N 119.668 119.668 120.244 -0.576 RESID 78 (A): HA 3.990 3.990 3.843 0.147 RESID 78 (A): C 179.542 179.542 177.958 1.584 RESID 78 (A): CA 54.937 54.937 54.794 0.143 RESID 78 (A): CB 18.080 18.080 18.356 -0.276 RESID 78 (A): H 8.136 8.136 7.564 0.572 RESID 79 (A): N 118.918 118.918 118.826 0.092 RESID 79 (A): HA 4.139 4.139 4.148 -0.009 RESID 79 (A): C 180.800 180.800 179.985 0.815 RESID 79 (A): CA 54.571 54.571 54.112 0.459 RESID 79 (A): CB 18.268 18.268 18.983 -0.716 RESID 79 (A): H 7.319 7.319 7.440 -0.121 RESID 80 (I): N 118.438 118.438 118.328 0.110 RESID 80 (I): HA 3.801 3.801 3.864 -0.063 RESID 80 (I): C 177.302 177.302 176.752 0.550 RESID 80 (I): CA 64.252 64.252 63.531 0.721 RESID 80 (I): CB 39.115 39.115 38.027 1.088 RESID 80 (I): H 8.227 8.227 7.373 0.854 RESID 81 (A): N 117.917 117.917 118.954 -1.037 RESID 81 (A): HA 4.466 4.466 4.497 -0.031 RESID 81 (A): C 176.153 176.153 176.419 -0.266 RESID 81 (A): CA 51.404 51.404 51.023 0.381 RESID 81 (A): CB 20.200 20.200 19.190 1.010 RESID 81 (A): H 7.913 7.913 8.331 -0.418 RESID 82 (A): N 124.086 124.086 121.915 2.171 RESID 82 (A): HA 4.457 4.457 4.039 0.418 RESID 82 (A): CA 52.276 52.276 52.760 -0.484 RESID 82 (A): CB 17.243 17.243 16.445 0.798 RESID 82 (A): H 7.223 7.223 7.238 -0.015 RESID 83 (P): HA 4.692 4.692 4.282 0.410 RESID 83 (P): C 175.169 175.169 176.394 -1.225 RESID 83 (P): CA 63.767 63.767 63.395 0.372 RESID 83 (P): CB 32.624 32.624 31.227 1.397 RESID 84 (A): N 127.741 127.741 122.613 5.128 RESID 84 (A): HA 4.138 4.138 4.192 -0.054 RESID 84 (A): C 176.494 176.494 177.364 -0.870 RESID 84 (A): CA 53.432 53.432 52.529 0.903 RESID 84 (A): CB 19.719 19.719 19.457 0.262 RESID 84 (A): H 8.528 8.528 7.326 1.202 RESID 85 (E): N 121.634 121.634 119.403 2.231 RESID 85 (E): HA 4.228 4.228 4.492 -0.264 RESID 85 (E): C 175.094 175.094 174.244 0.850 RESID 85 (E): CA 56.444 56.444 55.463 0.981 RESID 85 (E): CB 30.803 30.803 30.340 0.463 RESID 85 (E): H 8.166 8.166 8.250 -0.084 RESID 86 (I): N 122.543 122.543 122.755 -0.212 RESID 86 (I): HA 5.269 5.269 4.701 0.568 RESID 86 (I): C 174.463 174.463 174.820 -0.357 RESID 86 (I): CA 59.329 59.329 59.868 -0.539 RESID 86 (I): CB 40.546 40.546 40.721 -0.175 RESID 86 (I): H 7.925 7.925 8.217 -0.292 RESID 87 (F): N 122.457 122.457 122.391 0.066 RESID 87 (F): HA 5.428 5.428 5.678 -0.250 RESID 87 (F): C 174.450 174.450 175.264 -0.814 RESID 87 (F): CA 55.029 55.029 55.775 -0.746 RESID 87 (F): CB 43.626 43.626 42.829 0.797 RESID 87 (F): H 9.050 9.050 7.931 1.119 RESID 88 (L): N 119.959 119.959 119.671 0.288 RESID 88 (L): HA 5.358 5.358 4.834 0.524 RESID 88 (L): C 176.627 176.627 174.842 1.785 RESID 88 (L): CA 52.654 52.654 53.756 -1.102 RESID 88 (L): CB 43.094 43.094 46.981 -3.887 RESID 88 (L): H 8.824 8.824 8.620 0.204 RESID 89 (L): N 124.096 124.096 126.664 -2.568 RESID 89 (L): HA 4.432 4.432 4.599 -0.167 RESID 89 (L): C 176.693 176.693 175.959 0.734 RESID 89 (L): CA 55.385 55.385 53.387 1.998 RESID 89 (L): CB 43.537 43.537 41.335 2.202 RESID 89 (L): H 8.293 8.293 8.435 -0.142 RESID 90 (E): N 102.942 102.942 127.658 -24.716 RESID 90 (E): HA 3.895 3.895 4.060 -0.165 RESID 90 (E): C 175.199 175.199 176.843 -1.644 RESID 90 (E): CA 58.586 58.586 58.234 0.352 RESID 90 (E): CB 30.831 30.831 30.430 0.401 RESID 90 (E): H 9.394 9.394 8.123 1.271 RESID 91 (D): N 120.515 120.515 123.301 -2.786 RESID 91 (D): HA 4.184 4.184 4.328 -0.144 RESID 91 (D): C 176.159 176.159 175.821 0.338 RESID 91 (D): CA 55.814 55.814 56.608 -0.794 RESID 91 (D): CB 39.033 39.033 40.767 -1.734 RESID 91 (D): H 9.210 9.210 8.913 0.297 RESID 92 (G): N 104.313 104.313 105.945 -1.632 RESID 92 (G): C 172.980 172.980 174.119 -1.139 RESID 92 (G): CA 46.946 46.946 44.688 2.258 RESID 92 (G): H 7.902 7.902 7.730 0.172 RESID 93 (I): N 121.445 121.445 123.351 -1.906 RESID 93 (I): HA 3.902 3.902 4.138 -0.236 RESID 93 (I): C 176.528 176.528 176.327 0.201 RESID 93 (I): CA 63.908 63.908 63.065 0.843 RESID 93 (I): CB 38.416 38.416 38.288 0.128 RESID 93 (I): H 8.129 8.129 8.181 -0.052 RESID 94 (D): N 126.304 126.304 119.969 6.335 RESID 94 (D): HA 4.436 4.436 4.340 0.096 RESID 94 (D): C 180.174 180.174 178.162 2.012 RESID 94 (D): CA 58.351 58.351 57.335 1.016 RESID 94 (D): CB 39.223 39.223 40.495 -1.272 RESID 94 (D): H 9.161 9.161 8.357 0.805 RESID 95 (G): N 110.690 110.690 107.330 3.360 RESID 95 (G): C 176.108 176.108 175.695 0.413 RESID 95 (G): CA 46.873 46.873 46.459 0.414 RESID 95 (G): H 8.080 8.080 7.534 0.546 RESID 96 (W): N 126.965 126.965 123.464 3.501 RESID 96 (W): HA 3.795 3.795 4.220 -0.425 RESID 96 (W): C 177.058 177.058 177.519 -0.461 RESID 96 (W): CA 61.633 61.633 61.895 -0.262 RESID 96 (W): CB 29.512 29.512 29.279 0.233 RESID 96 (W): H 8.007 8.007 7.789 0.218 RESID 97 (K): N 116.604 116.604 119.154 -2.550 RESID 97 (K): HA 4.090 4.090 4.240 -0.150 RESID 97 (K): C 182.010 182.010 179.449 2.561 RESID 97 (K): CA 59.776 59.776 58.974 0.803 RESID 97 (K): CB 32.208 32.208 32.478 -0.270 RESID 97 (K): H 8.696 8.696 8.092 0.604 RESID 98 (R): N 122.491 122.491 120.796 1.695 RESID 98 (R): HA 4.050 4.050 4.113 -0.063 RESID 98 (R): C 177.666 177.666 178.086 -0.420 RESID 98 (R): CA 59.509 59.509 58.395 1.114 RESID 98 (R): CB 30.471 30.471 30.162 0.309 RESID 98 (R): H 8.280 8.280 7.660 0.620 RESID 99 (A): N 119.546 119.546 119.174 0.372 RESID 99 (A): HA 4.276 4.276 4.172 0.104 RESID 99 (A): C 176.800 176.800 177.730 -0.930 RESID 99 (A): CA 52.254 52.254 53.033 -0.779 RESID 99 (A): CB 18.270 18.270 18.968 -0.698 RESID 99 (A): H 7.519 7.519 8.392 -0.873 RESID 100 (G): N 106.339 106.339 104.321 2.018 RESID 100 (G): C 174.232 174.232 173.720 0.512 RESID 100 (G): CA 45.050 45.050 44.725 0.325 RESID 100 (G): H 7.926 7.926 7.572 0.354 RESID 101 (L): N 122.181 122.181 121.036 1.145 RESID 101 (L): HA 4.286 4.286 4.536 -0.250 RESID 101 (L): CA 53.183 53.183 50.893 2.290 RESID 101 (L): CB 37.320 37.320 42.301 -4.981 RESID 101 (L): H 6.976 6.976 7.279 -0.303 RESID 102 (P): HA 4.476 4.476 4.512 -0.036 RESID 102 (P): C 177.424 177.424 176.315 1.109 RESID 102 (P): CA 64.014 64.014 62.591 1.423 RESID 102 (P): CB 33.200 33.200 32.122 1.078 RESID 103 (V): N 110.512 110.512 114.894 -4.382 RESID 103 (V): HA 4.643 4.643 4.871 -0.228 RESID 103 (V): C 174.297 174.297 174.904 -0.607 RESID 103 (V): CA 59.693 59.693 59.669 0.024 RESID 103 (V): CB 35.980 35.980 34.235 1.745 RESID 103 (V): H 8.073 8.073 7.843 0.230 RESID 104 (A): N 125.898 125.898 124.027 1.871 RESID 104 (A): HA 4.550 4.550 4.828 -0.278 RESID 104 (A): C 176.190 176.190 175.667 0.523 RESID 104 (A): CA 50.699 50.699 51.234 -0.535 RESID 104 (A): CB 19.534 19.534 20.649 -1.115 RESID 104 (A): H 8.996 8.996 8.023 0.973 RESID 105 (V): N 119.534 119.534 124.322 -4.788 RESID 105 (V): HA 4.615 4.615 4.349 0.266 RESID 105 (V): C 175.576 175.576 175.767 -0.191 RESID 105 (V): CA 60.234 60.234 61.057 -0.823 RESID 105 (V): CB 34.683 34.683 33.504 1.179 RESID 105 (V): H 8.276 8.276 8.387 -0.111 RESID 106 (N): N 123.346 123.346 125.972 -2.626 RESID 106 (N): HA 4.748 4.748 4.613 0.135 RESID 106 (N): C 173.877 173.877 175.217 -1.340 RESID 106 (N): CA 53.465 53.465 53.577 -0.112 RESID 106 (N): CB 39.424 39.424 38.677 0.747 RESID 106 (N): H 8.190 8.190 8.446 -0.256 N HA C CA CB H RESID 3 (L): 1.929 -0.429 0.104 0.185 0.857 0.368 RESID 4 (T): -3.404 -0.249 -0.027 0.999 -0.791 -0.422 RESID 5 (T): 5.392 0.801 0.570 -0.130 -0.122 0.187 RESID 6 (I): -1.996 0.524 -0.498 -1.148 0.135 -0.230 RESID 7 (S): 4.684 -0.327 ----- 2.087 -0.866 0.601 RESID 8 (P): ----- -0.108 -1.709 1.030 0.730 ----- RESID 9 (H): -0.703 -0.472 0.861 1.268 -0.344 -0.094 RESID 10 (D): 0.033 -0.222 1.384 0.462 -1.720 -0.985 RESID 11 (A): 1.972 0.028 -0.685 -0.126 0.209 1.311 RESID 12 (Q): -0.737 0.022 0.577 0.670 0.360 0.361 RESID 13 (E): 0.280 0.012 -0.288 0.146 0.221 -0.756 RESID 14 (L): 2.571 -0.332 2.290 1.202 -0.439 0.151 RESID 15 (I): 2.868 0.271 2.466 0.089 1.303 0.914 RESID 16 (A): 4.235 -0.078 0.725 1.226 -1.186 0.232 RESID 17 (R): -4.059 0.073 -0.938 -1.190 -0.648 -1.049 RESID 18 (G): 3.171 ----- 0.423 0.599 ----- -0.517 RESID 19 (A): -0.762 0.146 -1.117 -0.587 0.084 0.409 RESID 20 (K): -3.824 -0.126 -1.194 -1.313 0.598 -0.399 RESID 21 (L): 0.438 0.601 -1.767 -1.754 1.094 0.091 RESID 22 (I): 5.780 -0.162 -0.570 0.709 -1.762 0.472 RESID 23 (D): 5.112 -1.151 0.939 0.063 -1.072 -0.129 RESID 24 (I): -4.656 0.272 5.133 0.360 0.176 0.284 RESID 25 (R): 1.911 -0.374 -2.452 1.735 -0.186 0.624 RESID 26 (D): -9.234 -0.333 0.955 1.058 -0.111 -0.899 RESID 27 (A): -7.070 0.058 0.813 0.075 0.395 -0.072 RESID 28 (D): -2.775 -0.067 -0.135 -0.434 -0.708 -0.023 RESID 29 (E): 1.124 -0.110 -0.502 0.600 -0.812 -1.201 RESID 30 (Y): -0.671 -0.455 -0.537 -0.050 0.769 -0.065 RESID 31 (L): -0.653 -0.122 0.619 -0.647 -0.396 -0.674 RESID 32 (R): 1.471 0.014 0.341 1.095 0.521 -0.422 RESID 33 (E): -2.076 0.489 -0.064 0.348 -0.542 0.043 RESID 34 (H): -6.908 0.531 -0.803 0.135 -2.724 -0.910 RESID 35 (I): 3.431 -0.231 ----- 2.822 0.605 2.179 RESID 36 (P): ----- -0.212 1.104 2.545 1.855 ----- RESID 37 (E): -3.435 -0.272 1.791 1.985 -0.660 -0.576 RESID 38 (A): 0.535 -0.215 2.660 0.842 -0.792 0.639 RESID 39 (D): 3.284 0.078 -0.977 -0.252 2.795 0.124 RESID 40 (L): -0.501 0.193 0.723 1.063 -1.241 -0.057 RESID 41 (A): 0.286 -0.290 ----- 0.198 -1.153 -0.090 RESID 42 (P): ----- -0.272 0.841 -0.805 1.313 ----- RESID 43 (L): -3.361 0.064 -1.882 -0.223 0.009 -0.277 RESID 44 (S): -2.450 0.090 0.761 -0.320 -0.786 0.258 RESID 45 (V): 1.465 -0.036 0.638 0.372 0.440 -1.315 RESID 46 (L): -1.072 -0.324 1.506 -0.052 -0.418 -0.105 RESID 47 (E): -2.627 -0.150 -1.087 0.312 0.576 0.297 RESID 48 (Q): 0.436 -0.002 -0.121 0.699 0.709 -0.350 RESID 49 (S): -5.197 0.271 0.213 -0.272 0.255 0.803 RESID 50 (G): 1.050 ----- -1.219 -0.856 ----- 0.401 RESID 51 (L): -3.665 -0.480 ----- 1.401 0.030 0.758 RESID 52 (P): ----- -0.035 -0.179 -0.303 2.474 ----- RESID 53 (A): 1.306 -0.105 1.267 0.839 -0.360 -0.392 RESID 54 (K): -5.030 0.002 -2.016 -0.731 -0.392 0.417 RESID 55 (L): -1.314 0.009 -3.372 -2.708 -0.716 -0.628 RESID 56 (R): -1.191 -0.405 -0.016 1.392 -1.048 -0.627 RESID 57 (H): 5.986 0.085 0.675 -0.351 3.190 -0.229 RESID 58 (E): 2.209 -0.337 1.403 2.989 -1.503 -0.711 RESID 59 (Q): 0.117 0.205 -0.588 0.534 1.738 0.435 RESID 60 (I): 0.649 -0.256 -1.178 -0.170 1.679 0.823 RESID 61 (I): 4.870 0.418 0.914 -1.460 -1.476 0.403 RESID 62 (F): 0.844 0.146 1.276 0.759 0.617 0.133 RESID 63 (H): 0.217 0.834 -2.184 -0.064 4.311 0.971 RESID 64 (C): -1.671 0.040 1.864 0.725 -1.813 -0.824 RESID 65 (Q): -0.162 0.216 -0.501 0.229 0.433 -0.217 RESID 66 (A): 0.977 0.239 1.050 0.049 1.361 1.671 RESID 67 (G): 3.492 ----- 0.861 -0.857 ----- 0.725 RESID 68 (K): 2.574 -0.224 0.127 1.619 -0.811 0.417 RESID 69 (R): 6.712 -0.163 2.937 1.356 1.068 1.131 RESID 70 (T): 0.462 -0.410 -0.091 -0.423 -0.139 2.074 RESID 71 (S): -1.675 -0.220 1.758 1.412 ----- -1.063 RESID 72 (N): -0.551 -0.009 -1.125 -0.328 -0.080 0.714 RESID 73 (N): -3.295 0.474 -2.486 -1.101 0.575 -1.006 RESID 74 (A): 2.327 -0.004 -0.749 1.350 1.048 -1.558 RESID 75 (D): -0.966 -0.264 0.772 0.244 -0.793 0.080 RESID 76 (K): 1.919 -0.119 0.091 0.981 -0.015 -0.299 RESID 77 (L): -2.122 -0.354 -0.121 0.062 -1.254 -0.229 RESID 78 (A): -0.576 0.147 1.584 0.143 -0.276 0.572 RESID 79 (A): 0.092 -0.009 0.815 0.459 -0.716 -0.121 RESID 80 (I): 0.110 -0.063 0.550 0.721 1.088 0.854 RESID 81 (A): -1.037 -0.031 -0.266 0.381 1.010 -0.418 RESID 82 (A): 2.171 0.418 ----- -0.484 0.798 -0.015 RESID 83 (P): ----- 0.410 -1.225 0.372 1.397 ----- RESID 84 (A): 5.128 -0.054 -0.870 0.903 0.262 1.202 RESID 85 (E): 2.231 -0.264 0.850 0.981 0.463 -0.084 RESID 86 (I): -0.212 0.568 -0.357 -0.539 -0.175 -0.292 RESID 87 (F): 0.066 -0.250 -0.814 -0.746 0.797 1.119 RESID 88 (L): 0.288 0.524 1.785 -1.102 -3.887 0.204 RESID 89 (L): -2.568 -0.167 0.734 1.998 2.202 -0.142 RESID 90 (E): -24.716 -0.165 -1.644 0.352 0.401 1.271 RESID 91 (D): -2.786 -0.144 0.338 -0.794 -1.734 0.297 RESID 92 (G): -1.632 ----- -1.139 2.258 ----- 0.172 RESID 93 (I): -1.906 -0.236 0.201 0.843 0.128 -0.052 RESID 94 (D): 6.335 0.096 2.012 1.016 -1.272 0.805 RESID 95 (G): 3.360 ----- 0.413 0.414 ----- 0.546 RESID 96 (W): 3.501 -0.425 -0.461 -0.262 0.233 0.218 RESID 97 (K): -2.550 -0.150 2.561 0.803 -0.270 0.604 RESID 98 (R): 1.695 -0.063 -0.420 1.114 0.309 0.620 RESID 99 (A): 0.372 0.104 -0.930 -0.779 -0.698 -0.873 RESID 100 (G): 2.018 ----- 0.512 0.325 ----- 0.354 RESID 101 (L): 1.145 -0.250 ----- 2.290 -4.981 -0.303 RESID 102 (P): ----- -0.036 1.109 1.423 1.078 ----- RESID 103 (V): -4.382 -0.228 -0.607 0.024 1.745 0.230 RESID 104 (A): 1.871 -0.278 0.523 -0.535 -1.115 0.973 RESID 105 (V): -4.788 0.266 -0.191 -0.823 1.179 -0.111 RESID 106 (N): -2.626 0.135 -1.340 -0.112 0.747 -0.256 DATA CS_STAT_INFO N RMS: 3.937 ppm Count: 99 Average Difference: 0.193 +/- 3.953 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 111 Average Difference: 0.009 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.320 ppm Count: 99 Average Difference: -0.152 +/- 1.318 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 105 Average Difference: -0.337 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 98 Average Difference: -0.035 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 99 Average Difference: -0.100 +/- 0.698 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.104 125.104 126.694 -1.590 RESID 2 (A): HA 4.287 4.287 4.518 -0.231 RESID 2 (A): C 176.800 176.800 177.179 -0.379 RESID 2 (A): CA 52.429 52.429 52.048 0.381 RESID 2 (A): CB 19.407 19.407 19.245 0.161 RESID 2 (A): H 8.344 8.344 8.616 -0.272 RESID 3 (L): N 120.515 120.515 117.586 2.929 RESID 3 (L): HA 4.452 4.452 4.316 0.136 RESID 3 (L): C 176.497 176.497 176.255 0.242 RESID 3 (L): CA 54.698 54.698 55.569 -0.871 RESID 3 (L): CB 43.203 43.203 41.368 1.835 RESID 3 (L): H 8.070 8.070 7.582 0.488 RESID 4 (T): N 117.803 117.803 119.924 -2.121 RESID 4 (T): HA 4.480 4.480 4.818 -0.338 RESID 4 (T): C 173.872 173.872 173.445 0.427 RESID 4 (T): CA 62.247 62.247 61.095 1.152 RESID 4 (T): CB 70.533 70.533 71.398 -0.865 RESID 4 (T): H 7.954 7.954 8.693 -0.739 RESID 5 (T): N 121.501 121.501 114.814 6.687 RESID 5 (T): HA 5.289 5.289 4.463 0.826 RESID 5 (T): C 174.162 174.162 173.791 0.371 RESID 5 (T): CA 62.102 62.102 61.847 0.255 RESID 5 (T): CB 69.457 69.457 69.719 -0.262 RESID 5 (T): H 8.640 8.640 8.500 0.140 RESID 6 (I): N 122.023 122.023 123.118 -1.095 RESID 6 (I): HA 4.988 4.988 4.471 0.517 RESID 6 (I): C 173.377 173.377 173.798 -0.421 RESID 6 (I): CA 58.611 58.611 59.518 -0.907 RESID 6 (I): CB 42.821 42.821 42.510 0.311 RESID 6 (I): H 8.977 8.977 9.061 -0.084 RESID 7 (S): N 122.659 122.659 118.287 4.372 RESID 7 (S): HA 4.768 4.768 5.058 -0.290 RESID 7 (S): CA 56.790 56.790 55.154 1.636 RESID 7 (S): CB 63.235 63.235 63.921 -0.686 RESID 7 (S): H 9.242 9.242 8.458 0.784 RESID 8 (P): HA 4.207 4.207 4.363 -0.156 RESID 8 (P): C 176.787 176.787 178.399 -1.612 RESID 8 (P): CA 66.443 66.443 65.495 0.948 RESID 8 (P): CB 32.724 32.724 31.692 1.032 RESID 9 (H): N 113.700 113.700 116.435 -2.735 RESID 9 (H): HA 3.990 3.990 4.355 -0.365 RESID 9 (H): C 178.123 178.123 177.564 0.559 RESID 9 (H): CA 60.827 60.827 58.195 2.632 RESID 9 (H): CB 29.552 29.552 29.815 -0.263 RESID 9 (H): H 8.172 8.172 7.529 0.643 RESID 10 (D): N 120.665 120.665 119.979 0.686 RESID 10 (D): HA 4.369 4.369 4.486 -0.117 RESID 10 (D): C 179.100 179.100 177.943 1.157 RESID 10 (D): CA 57.071 57.071 57.014 0.057 RESID 10 (D): CB 39.529 39.529 41.167 -1.638 RESID 10 (D): H 7.706 7.706 8.695 -0.989 RESID 11 (A): N 123.686 123.686 122.653 1.033 RESID 11 (A): HA 3.782 3.782 3.800 -0.018 RESID 11 (A): C 178.260 178.260 179.082 -0.822 RESID 11 (A): CA 55.142 55.142 55.461 -0.319 RESID 11 (A): CB 18.293 18.293 18.061 0.232 RESID 11 (A): H 8.896 8.896 7.603 1.293 RESID 12 (Q): N 117.521 117.521 118.151 -0.630 RESID 12 (Q): HA 4.000 4.000 4.166 -0.166 RESID 12 (Q): C 178.499 178.499 178.476 0.023 RESID 12 (Q): CA 60.102 60.102 59.480 0.622 RESID 12 (Q): CB 28.743 28.743 28.587 0.156 RESID 12 (Q): H 8.431 8.431 8.064 0.367 RESID 13 (E): N 118.578 118.578 119.012 -0.434 RESID 13 (E): HA 4.059 4.059 4.054 0.005 RESID 13 (E): C 178.352 178.352 179.388 -1.036 RESID 13 (E): CA 59.079 59.079 59.068 0.011 RESID 13 (E): CB 29.213 29.213 29.437 -0.224 RESID 13 (E): H 7.234 7.234 7.814 -0.580 RESID 14 (L): N 119.848 119.848 119.993 -0.145 RESID 14 (L): HA 3.891 3.891 4.055 -0.164 RESID 14 (L): C 180.773 180.773 179.009 1.764 RESID 14 (L): CA 57.958 57.958 57.612 0.346 RESID 14 (L): CB 41.715 41.715 41.710 0.005 RESID 14 (L): H 7.582 7.582 7.655 -0.073 RESID 15 (I): N 122.392 122.392 117.094 5.298 RESID 15 (I): HA 3.924 3.924 3.678 0.246 RESID 15 (I): C 180.109 180.109 177.476 2.633 RESID 15 (I): CA 64.663 64.663 64.433 0.230 RESID 15 (I): CB 38.900 38.900 37.684 1.216 RESID 15 (I): H 8.772 8.772 8.711 0.061 RESID 16 (A): N 123.856 123.856 119.544 4.312 RESID 16 (A): HA 4.183 4.183 4.263 -0.080 RESID 16 (A): C 179.100 179.100 178.589 0.511 RESID 16 (A): CA 54.806 54.806 53.726 1.080 RESID 16 (A): CB 17.646 17.646 18.863 -1.217 RESID 16 (A): H 7.808 7.808 7.338 0.470 RESID 17 (R): N 115.329 115.329 118.737 -3.408 RESID 17 (R): HA 4.404 4.404 4.305 0.099 RESID 17 (R): C 176.446 176.446 177.359 -0.913 RESID 17 (R): CA 56.015 56.015 57.302 -1.287 RESID 17 (R): CB 30.676 30.676 31.514 -0.838 RESID 17 (R): H 7.280 7.280 8.329 -1.049 RESID 18 (G): N 107.395 107.395 104.182 3.213 RESID 18 (G): C 174.072 174.072 173.082 0.990 RESID 18 (G): CA 45.218 45.218 44.895 0.323 RESID 18 (G): H 7.795 7.795 8.320 -0.525 RESID 19 (A): N 123.197 123.197 124.096 -0.899 RESID 19 (A): HA 4.217 4.217 3.934 0.283 RESID 19 (A): C 176.261 176.261 177.168 -0.907 RESID 19 (A): CA 52.674 52.674 53.149 -0.475 RESID 19 (A): CB 19.411 19.411 19.076 0.335 RESID 19 (A): H 7.980 7.980 7.525 0.455 RESID 20 (K): N 118.629 118.629 123.470 -4.841 RESID 20 (K): HA 4.308 4.308 4.239 0.069 RESID 20 (K): C 173.981 173.981 175.097 -1.116 RESID 20 (K): CA 53.820 53.820 54.836 -1.016 RESID 20 (K): CB 33.571 33.571 32.101 1.470 RESID 20 (K): H 7.589 7.589 7.827 -0.238 RESID 21 (L): N 126.686 126.686 127.126 -0.440 RESID 21 (L): HA 5.154 5.154 4.604 0.550 RESID 21 (L): C 174.076 174.076 175.178 -1.102 RESID 21 (L): CA 53.262 53.262 53.975 -0.713 RESID 21 (L): CB 44.350 44.350 43.270 1.080 RESID 21 (L): H 8.812 8.812 8.398 0.414 RESID 22 (I): N 127.566 127.566 122.765 4.801 RESID 22 (I): HA 4.678 4.678 5.016 -0.338 RESID 22 (I): C 173.136 173.136 174.820 -1.684 RESID 22 (I): CA 60.160 60.160 59.098 1.062 RESID 22 (I): CB 39.842 39.842 41.481 -1.639 RESID 22 (I): H 9.416 9.416 8.722 0.694 RESID 23 (D): N 129.217 129.217 124.432 4.785 RESID 23 (D): HA 3.806 3.806 5.465 -1.659 RESID 23 (D): C 176.042 176.042 175.376 0.666 RESID 23 (D): CA 52.005 52.005 53.019 -1.014 RESID 23 (D): CB 42.984 42.984 43.549 -0.565 RESID 23 (D): H 8.619 8.619 8.522 0.097 RESID 24 (I): N 115.522 115.522 120.663 -5.141 RESID 24 (I): HA 5.255 5.255 4.805 0.450 RESID 24 (I): C 178.920 178.920 173.941 4.979 RESID 24 (I): CA 60.188 60.188 59.852 0.336 RESID 24 (I): CB 38.015 38.015 38.490 -0.476 RESID 24 (I): H 7.877 7.877 7.768 0.109 RESID 25 (R): N 124.317 124.317 124.033 0.284 RESID 25 (R): HA 4.170 4.170 4.473 -0.303 RESID 25 (R): C 171.756 171.756 174.248 -2.492 RESID 25 (R): CA 56.547 56.547 55.462 1.085 RESID 25 (R): CB 30.897 30.897 32.303 -1.406 RESID 25 (R): H 8.235 8.235 7.981 0.254 RESID 26 (D): N 112.059 112.059 120.502 -8.443 RESID 26 (D): HA 4.609 4.609 4.880 -0.271 RESID 26 (D): C 177.934 177.934 176.929 1.005 RESID 26 (D): CA 54.398 54.398 52.735 1.663 RESID 26 (D): CB 42.029 42.029 41.477 0.552 RESID 26 (D): H 7.730 7.730 8.573 -0.843 RESID 27 (A): N 121.435 121.435 130.262 -8.827 RESID 27 (A): HA 3.959 3.959 3.942 0.017 RESID 27 (A): C 179.388 179.388 178.678 0.710 RESID 27 (A): CA 55.829 55.829 55.280 0.549 RESID 27 (A): CB 18.572 18.572 18.828 -0.256 RESID 27 (A): H 8.797 8.797 8.876 -0.079 RESID 28 (D): N 114.759 114.759 118.407 -3.648 RESID 28 (D): HA 4.314 4.314 4.314 0.000 RESID 28 (D): C 178.738 178.738 178.895 -0.157 RESID 28 (D): CA 56.997 56.997 57.760 -0.762 RESID 28 (D): CB 39.811 39.811 40.565 -0.754 RESID 28 (D): H 8.755 8.755 7.996 0.759 RESID 29 (E): N 119.562 119.562 118.442 1.120 RESID 29 (E): HA 4.116 4.116 4.251 -0.135 RESID 29 (E): C 178.473 178.473 178.195 0.278 RESID 29 (E): CA 58.928 58.928 58.198 0.730 RESID 29 (E): CB 29.395 29.395 29.821 -0.426 RESID 29 (E): H 7.446 7.446 8.851 -1.405 RESID 30 (Y): N 120.494 120.494 120.002 0.492 RESID 30 (Y): HA 4.092 4.092 4.586 -0.494 RESID 30 (Y): C 176.988 176.988 177.787 -0.799 RESID 30 (Y): CA 60.931 60.931 60.721 0.209 RESID 30 (Y): CB 39.534 39.534 39.136 0.398 RESID 30 (Y): H 7.545 7.545 7.476 0.070 RESID 31 (L): N 118.227 118.227 119.591 -1.364 RESID 31 (L): HA 3.916 3.916 3.983 -0.067 RESID 31 (L): C 178.824 178.824 178.407 0.417 RESID 31 (L): CA 57.444 57.444 57.810 -0.366 RESID 31 (L): CB 41.941 41.941 42.148 -0.207 RESID 31 (L): H 8.235 8.235 8.827 -0.592 RESID 32 (R): N 117.334 117.334 115.616 1.718 RESID 32 (R): HA 4.112 4.112 4.083 0.029 RESID 32 (R): C 177.008 177.008 175.811 1.197 RESID 32 (R): CA 59.366 59.366 57.849 1.517 RESID 32 (R): CB 30.938 30.938 30.654 0.284 RESID 32 (R): H 7.133 7.133 7.414 -0.281 RESID 33 (E): N 117.282 117.282 116.198 1.084 RESID 33 (E): HA 4.893 4.893 4.787 0.106 RESID 33 (E): C 173.503 173.503 173.496 0.007 RESID 33 (E): CA 56.291 56.291 56.106 0.185 RESID 33 (E): CB 32.248 32.248 32.321 -0.073 RESID 33 (E): H 7.521 7.521 7.322 0.199 RESID 34 (H): N 117.828 117.828 119.004 -1.176 RESID 34 (H): HA 4.627 4.627 4.209 0.418 RESID 34 (H): C 171.950 171.950 172.556 -0.606 RESID 34 (H): CA 54.304 54.304 54.348 -0.044 RESID 34 (H): CB 30.712 30.712 33.067 -2.355 RESID 34 (H): H 8.354 8.354 9.448 -1.094 RESID 35 (I): N 126.965 126.965 119.312 7.653 RESID 35 (I): HA 3.973 3.973 4.294 -0.321 RESID 35 (I): CA 60.500 60.500 57.524 2.976 RESID 35 (I): CB 38.822 38.822 38.008 0.813 RESID 35 (I): H 10.032 10.032 7.530 2.502 RESID 36 (P): HA 4.033 4.033 4.143 -0.110 RESID 36 (P): C 177.308 177.308 175.916 1.392 RESID 36 (P): CA 66.191 66.191 63.769 2.422 RESID 36 (P): CB 31.701 31.701 31.001 0.700 RESID 37 (E): N 113.735 113.735 115.897 -2.162 RESID 37 (E): HA 4.083 4.083 4.495 -0.412 RESID 37 (E): C 176.274 176.274 174.617 1.657 RESID 37 (E): CA 58.285 58.285 55.420 2.865 RESID 37 (E): CB 28.895 28.895 30.710 -1.815 RESID 37 (E): H 8.625 8.625 8.331 0.294 RESID 38 (A): N 122.325 122.325 120.892 1.433 RESID 38 (A): HA 4.484 4.484 4.655 -0.171 RESID 38 (A): C 178.043 178.043 175.132 2.911 RESID 38 (A): CA 52.385 52.385 50.726 1.659 RESID 38 (A): CB 21.151 21.151 21.917 -0.766 RESID 38 (A): H 8.160 8.160 7.791 0.369 RESID 39 (D): N 123.726 123.726 121.132 2.594 RESID 39 (D): HA 4.856 4.856 4.739 0.117 RESID 39 (D): C 174.077 174.077 175.241 -1.164 RESID 39 (D): CA 53.498 53.498 54.020 -0.522 RESID 39 (D): CB 45.176 45.176 43.292 1.884 RESID 39 (D): H 9.095 9.095 8.682 0.413 RESID 40 (L): N 123.111 123.111 126.732 -3.621 RESID 40 (L): HA 4.339 4.339 4.299 0.040 RESID 40 (L): C 176.159 176.159 175.559 0.600 RESID 40 (L): CA 54.766 54.766 54.418 0.348 RESID 40 (L): CB 41.988 41.988 43.022 -1.034 RESID 40 (L): H 8.199 8.199 8.469 -0.270 RESID 41 (A): N 130.678 130.678 130.317 0.361 RESID 41 (A): HA 4.430 4.430 4.727 -0.297 RESID 41 (A): CA 49.844 49.844 49.728 0.116 RESID 41 (A): CB 18.765 18.765 19.831 -1.066 RESID 41 (A): H 8.705 8.705 8.464 0.241 RESID 42 (P): HA 4.133 4.133 4.407 -0.274 RESID 42 (P): C 178.946 178.946 178.085 0.861 RESID 42 (P): CA 62.119 62.119 62.859 -0.740 RESID 42 (P): CB 33.383 33.383 31.728 1.655 RESID 43 (L): N 124.604 124.604 124.128 0.476 RESID 43 (L): HA 3.881 3.881 3.963 -0.082 RESID 43 (L): C 176.869 176.869 177.974 -1.105 RESID 43 (L): CA 58.639 58.639 57.723 0.916 RESID 43 (L): CB 41.848 41.848 41.660 0.188 RESID 43 (L): H 8.330 8.330 8.455 -0.125 RESID 44 (S): N 110.167 110.167 112.316 -2.149 RESID 44 (S): HA 4.147 4.147 4.241 -0.094 RESID 44 (S): C 177.107 177.107 176.113 0.994 RESID 44 (S): CA 61.043 61.043 60.340 0.703 RESID 44 (S): CB 61.765 61.765 63.505 -1.740 RESID 44 (S): H 8.553 8.553 7.900 0.653 RESID 45 (V): N 123.549 123.549 123.699 -0.150 RESID 45 (V): HA 3.825 3.825 3.902 -0.077 RESID 45 (V): C 178.328 178.328 176.991 1.337 RESID 45 (V): CA 65.576 65.576 65.330 0.246 RESID 45 (V): CB 31.889 31.889 31.608 0.281 RESID 45 (V): H 7.181 7.181 8.517 -1.336 RESID 46 (L): N 120.336 120.336 120.465 -0.129 RESID 46 (L): HA 3.826 3.826 3.945 -0.119 RESID 46 (L): C 179.996 179.996 178.180 1.816 RESID 46 (L): CA 57.602 57.602 58.355 -0.753 RESID 46 (L): CB 41.691 41.691 41.940 -0.248 RESID 46 (L): H 8.040 8.040 7.793 0.247 RESID 47 (E): N 115.713 115.713 117.093 -1.380 RESID 47 (E): HA 3.820 3.820 4.091 -0.271 RESID 47 (E): C 177.029 177.029 178.270 -1.241 RESID 47 (E): CA 59.317 59.317 58.347 0.970 RESID 47 (E): CB 30.526 30.526 29.796 0.730 RESID 47 (E): H 8.567 8.567 7.890 0.677 RESID 48 (Q): N 116.740 116.740 117.821 -1.081 RESID 48 (Q): HA 4.281 4.281 4.137 0.144 RESID 48 (Q): C 177.605 177.605 177.591 0.014 RESID 48 (Q): CA 57.827 57.827 57.938 -0.111 RESID 48 (Q): CB 29.985 29.985 29.179 0.806 RESID 48 (Q): H 7.472 7.472 7.770 -0.298 RESID 49 (S): N 111.004 111.004 114.146 -3.142 RESID 49 (S): HA 4.648 4.648 4.434 0.214 RESID 49 (S): C 174.859 174.859 174.611 0.248 RESID 49 (S): CA 58.406 58.406 59.044 -0.638 RESID 49 (S): CB 64.758 64.758 64.771 -0.013 RESID 49 (S): H 8.657 8.657 8.470 0.187 RESID 50 (G): N 110.839 110.839 109.848 0.991 RESID 50 (G): C 172.398 172.398 172.856 -0.458 RESID 50 (G): CA 44.444 44.444 44.827 -0.383 RESID 50 (G): H 7.846 7.846 7.721 0.125 RESID 51 (L): N 121.009 121.009 123.867 -2.858 RESID 51 (L): HA 4.244 4.244 4.823 -0.579 RESID 51 (L): CA 52.593 52.593 51.544 1.050 RESID 51 (L): CB 43.381 43.381 43.894 -0.513 RESID 51 (L): H 8.647 8.647 7.840 0.807 RESID 52 (P): HA 4.349 4.349 4.639 -0.290 RESID 52 (P): C 177.247 177.247 177.512 -0.265 RESID 52 (P): CA 62.980 62.980 62.495 0.485 RESID 52 (P): CB 32.423 32.423 30.410 2.013 RESID 53 (A): N 126.595 126.595 128.790 -2.195 RESID 53 (A): HA 3.870 3.870 3.874 -0.004 RESID 53 (A): C 180.484 180.484 178.825 1.659 RESID 53 (A): CA 55.829 55.829 55.230 0.599 RESID 53 (A): CB 18.248 18.248 18.544 -0.296 RESID 53 (A): H 8.643 8.643 8.265 0.378 RESID 54 (K): N 113.898 113.898 118.103 -4.205 RESID 54 (K): HA 4.167 4.167 4.091 0.076 RESID 54 (K): C 176.704 176.704 178.466 -1.762 RESID 54 (K): CA 57.893 57.893 58.383 -0.490 RESID 54 (K): CB 31.892 31.892 31.774 0.118 RESID 54 (K): H 8.442 8.442 8.316 0.126 RESID 55 (L): N 117.932 117.932 119.387 -1.455 RESID 55 (L): HA 4.308 4.308 4.259 0.049 RESID 55 (L): C 174.589 174.589 177.910 -3.321 RESID 55 (L): CA 54.003 54.003 56.797 -2.794 RESID 55 (L): CB 41.649 41.649 42.302 -0.653 RESID 55 (L): H 7.805 7.805 8.570 -0.765 RESID 56 (R): N 116.873 116.873 116.395 0.478 RESID 56 (R): HA 4.006 4.006 4.630 -0.624 RESID 56 (R): C 175.542 175.542 175.203 0.339 RESID 56 (R): CA 57.428 57.428 55.305 2.123 RESID 56 (R): CB 29.651 29.651 31.060 -1.409 RESID 56 (R): H 6.971 6.971 8.107 -1.136 RESID 57 (H): N 122.622 122.622 117.386 5.236 RESID 57 (H): HA 4.596 4.596 4.548 0.048 RESID 57 (H): C 173.855 173.855 173.300 0.555 RESID 57 (H): CA 55.780 55.780 56.514 -0.734 RESID 57 (H): CB 33.878 33.878 31.815 2.063 RESID 57 (H): H 7.281 7.281 7.504 -0.223 RESID 58 (E): N 120.479 120.479 118.616 1.863 RESID 58 (E): HA 4.052 4.052 4.420 -0.368 RESID 58 (E): C 176.762 176.762 175.097 1.665 RESID 58 (E): CA 59.634 59.634 56.741 2.893 RESID 58 (E): CB 29.931 29.931 31.789 -1.858 RESID 58 (E): H 7.626 7.626 8.593 -0.967 RESID 59 (Q): N 118.110 118.110 118.574 -0.464 RESID 59 (Q): HA 5.479 5.479 4.972 0.507 RESID 59 (Q): C 174.322 174.322 174.781 -0.459 RESID 59 (Q): CA 55.486 55.486 54.989 0.497 RESID 59 (Q): CB 33.151 33.151 31.344 1.807 RESID 59 (Q): H 8.560 8.560 8.162 0.398 RESID 60 (I): N 122.789 122.789 123.865 -1.076 RESID 60 (I): HA 4.531 4.531 4.501 0.030 RESID 60 (I): C 173.352 173.352 174.626 -1.274 RESID 60 (I): CA 59.794 59.794 60.454 -0.660 RESID 60 (I): CB 43.188 43.188 39.502 3.686 RESID 60 (I): H 8.735 8.735 7.996 0.739 RESID 61 (I): N 125.871 125.871 125.153 0.718 RESID 61 (I): HA 5.002 5.002 4.867 0.135 RESID 61 (I): C 175.195 175.195 174.496 0.699 RESID 61 (I): CA 58.419 58.419 59.508 -1.089 RESID 61 (I): CB 40.270 40.270 40.759 -0.489 RESID 61 (I): H 9.057 9.057 8.618 0.439 RESID 62 (F): N 123.742 123.742 123.623 0.119 RESID 62 (F): HA 5.810 5.810 5.732 0.078 RESID 62 (F): C 176.135 176.135 174.854 1.281 RESID 62 (F): CA 56.960 56.960 55.889 1.071 RESID 62 (F): CB 43.352 43.352 42.230 1.121 RESID 62 (F): H 8.977 8.977 8.332 0.645 RESID 63 (H): N 116.939 116.939 117.039 -0.100 RESID 63 (H): HA 5.979 5.979 5.196 0.783 RESID 63 (H): C 171.108 171.108 173.284 -2.176 RESID 63 (H): CA 54.115 54.115 53.385 0.730 RESID 63 (H): CB 36.861 36.861 30.999 5.862 RESID 63 (H): H 9.298 9.298 9.407 -0.109 RESID 64 (C): N 119.251 119.251 122.490 -3.239 RESID 64 (C): HA 5.044 5.044 4.803 0.241 RESID 64 (C): C 177.438 177.438 175.879 1.559 RESID 64 (C): CA 56.886 56.886 56.652 0.234 RESID 64 (C): CB 29.425 29.425 32.111 -2.686 RESID 64 (C): H 8.156 8.156 8.410 -0.254 RESID 65 (Q): N 125.627 125.627 123.336 2.291 RESID 65 (Q): HA 4.220 4.220 3.891 0.329 RESID 65 (Q): C 174.440 174.440 175.876 -1.436 RESID 65 (Q): CA 59.788 59.788 59.074 0.714 RESID 65 (Q): CB 29.370 29.370 27.840 1.530 RESID 65 (Q): H 8.937 8.937 9.019 -0.082 RESID 66 (A): N 118.880 118.880 117.011 1.869 RESID 66 (A): HA 5.115 5.115 4.814 0.301 RESID 66 (A): C 177.625 177.625 177.607 0.018 RESID 66 (A): CA 50.744 50.744 52.084 -1.341 RESID 66 (A): CB 20.658 20.658 19.583 1.075 RESID 66 (A): H 9.024 9.024 8.041 0.983 RESID 67 (G): N 112.878 112.878 107.567 5.311 RESID 67 (G): C 174.810 174.810 176.310 -1.500 RESID 67 (G): CA 45.642 45.642 46.329 -0.687 RESID 67 (G): H 8.845 8.845 8.077 0.768 RESID 68 (K): N 120.133 120.133 120.899 -0.766 RESID 68 (K): HA 4.158 4.158 3.854 0.304 RESID 68 (K): C 177.939 177.939 177.732 0.207 RESID 68 (K): CA 58.811 58.811 58.894 -0.083 RESID 68 (K): CB 32.796 32.796 32.337 0.459 RESID 68 (K): H 7.936 7.936 8.360 -0.424 RESID 69 (R): N 125.804 125.804 117.040 8.764 RESID 69 (R): HA 4.217 4.217 4.269 -0.052 RESID 69 (R): C 180.944 180.944 178.275 2.669 RESID 69 (R): CA 60.010 60.010 58.445 1.565 RESID 69 (R): CB 30.974 30.974 29.755 1.219 RESID 69 (R): H 8.981 8.981 8.405 0.576 RESID 70 (T): N 116.681 116.681 117.208 -0.527 RESID 70 (T): HA 3.607 3.607 4.065 -0.458 RESID 70 (T): C 176.434 176.434 176.706 -0.272 RESID 70 (T): CA 65.914 65.914 66.945 -1.031 RESID 70 (T): CB 68.169 68.169 67.928 0.241 RESID 70 (T): H 10.382 10.382 8.564 1.818 RESID 71 (S): N 113.046 113.046 117.286 -4.240 RESID 71 (S): HA 3.993 3.993 4.202 -0.209 RESID 71 (S): C 177.594 177.594 175.659 1.935 RESID 71 (S): CA 62.500 62.500 61.225 1.275 RESID 71 (S): H 7.346 7.346 7.843 -0.497 RESID 72 (N): N 117.540 117.540 118.816 -1.276 RESID 72 (N): HA 4.598 4.598 4.774 -0.176 RESID 72 (N): C 175.595 175.595 177.047 -1.452 RESID 72 (N): CA 55.147 55.147 55.375 -0.228 RESID 72 (N): CB 38.821 38.821 38.885 -0.064 RESID 72 (N): H 8.078 8.078 7.552 0.526 RESID 73 (N): N 114.869 114.869 119.008 -4.139 RESID 73 (N): HA 5.159 5.159 4.694 0.465 RESID 73 (N): C 174.375 174.375 177.072 -2.697 RESID 73 (N): CA 52.976 52.976 54.323 -1.347 RESID 73 (N): CB 39.862 39.862 38.641 1.221 RESID 73 (N): H 7.290 7.290 8.673 -1.383 RESID 74 (A): N 124.647 124.647 123.056 1.591 RESID 74 (A): HA 3.721 3.721 3.775 -0.054 RESID 74 (A): C 177.908 177.908 178.874 -0.966 RESID 74 (A): CA 57.085 57.085 55.180 1.905 RESID 74 (A): CB 19.427 19.427 18.138 1.289 RESID 74 (A): H 7.105 7.105 8.594 -1.489 RESID 75 (D): N 114.917 114.917 116.176 -1.259 RESID 75 (D): HA 4.250 4.250 4.416 -0.166 RESID 75 (D): C 179.100 179.100 178.371 0.729 RESID 75 (D): CA 57.236 57.236 56.850 0.386 RESID 75 (D): CB 39.783 39.783 41.006 -1.223 RESID 75 (D): H 8.403 8.403 7.920 0.483 RESID 76 (K): N 121.888 121.888 118.491 3.397 RESID 76 (K): HA 4.053 4.053 4.175 -0.122 RESID 76 (K): C 178.832 178.832 178.829 0.003 RESID 76 (K): CA 58.864 58.864 57.623 1.241 RESID 76 (K): CB 32.423 32.423 32.485 -0.062 RESID 76 (K): H 7.652 7.652 8.226 -0.574 RESID 77 (L): N 118.644 118.644 120.618 -1.974 RESID 77 (L): HA 3.557 3.557 3.928 -0.371 RESID 77 (L): C 178.068 178.068 178.332 -0.264 RESID 77 (L): CA 57.692 57.692 57.493 0.199 RESID 77 (L): CB 40.077 40.077 41.272 -1.195 RESID 77 (L): H 8.146 8.146 7.972 0.174 RESID 78 (A): N 119.668 119.668 119.601 0.067 RESID 78 (A): HA 3.990 3.990 3.962 0.028 RESID 78 (A): C 179.542 179.542 177.947 1.595 RESID 78 (A): CA 54.937 54.937 54.168 0.769 RESID 78 (A): CB 18.080 18.080 18.351 -0.271 RESID 78 (A): H 8.136 8.136 7.905 0.231 RESID 79 (A): N 118.918 118.918 119.984 -1.066 RESID 79 (A): HA 4.139 4.139 4.011 0.128 RESID 79 (A): C 180.800 180.800 179.416 1.384 RESID 79 (A): CA 54.571 54.571 54.507 0.064 RESID 79 (A): CB 18.268 18.268 18.805 -0.537 RESID 79 (A): H 7.319 7.319 7.453 -0.134 RESID 80 (I): N 118.438 118.438 115.157 3.281 RESID 80 (I): HA 3.801 3.801 4.002 -0.201 RESID 80 (I): C 177.302 177.302 176.749 0.553 RESID 80 (I): CA 64.252 64.252 62.121 2.131 RESID 80 (I): CB 39.115 39.115 37.791 1.324 RESID 80 (I): H 8.227 8.227 7.291 0.936 RESID 81 (A): N 117.917 117.917 119.807 -1.890 RESID 81 (A): HA 4.466 4.466 4.367 0.099 RESID 81 (A): C 176.153 176.153 176.634 -0.481 RESID 81 (A): CA 51.404 51.404 51.710 -0.306 RESID 81 (A): CB 20.200 20.200 19.349 0.851 RESID 81 (A): H 7.913 7.913 7.922 -0.009 RESID 82 (A): N 124.086 124.086 120.877 3.209 RESID 82 (A): HA 4.457 4.457 4.039 0.418 RESID 82 (A): CA 52.276 52.276 52.474 -0.198 RESID 82 (A): CB 17.243 17.243 16.620 0.623 RESID 82 (A): H 7.223 7.223 7.174 0.049 RESID 83 (P): HA 4.692 4.692 4.237 0.455 RESID 83 (P): C 175.169 175.169 176.098 -0.929 RESID 83 (P): CA 63.767 63.767 63.465 0.301 RESID 83 (P): CB 32.624 32.624 31.101 1.523 RESID 84 (A): N 127.741 127.741 121.998 5.743 RESID 84 (A): HA 4.138 4.138 4.107 0.031 RESID 84 (A): C 176.494 176.494 177.443 -0.949 RESID 84 (A): CA 53.432 53.432 52.513 0.919 RESID 84 (A): CB 19.719 19.719 19.345 0.374 RESID 84 (A): H 8.528 8.528 7.177 1.351 RESID 85 (E): N 121.634 121.634 119.748 1.886 RESID 85 (E): HA 4.228 4.228 4.150 0.078 RESID 85 (E): C 175.094 175.094 175.010 0.084 RESID 85 (E): CA 56.444 56.444 56.529 -0.085 RESID 85 (E): CB 30.803 30.803 28.821 1.982 RESID 85 (E): H 8.166 8.166 8.517 -0.351 RESID 86 (I): N 122.543 122.543 123.165 -0.622 RESID 86 (I): HA 5.269 5.269 4.630 0.639 RESID 86 (I): C 174.463 174.463 174.619 -0.156 RESID 86 (I): CA 59.329 59.329 59.885 -0.556 RESID 86 (I): CB 40.546 40.546 39.510 1.036 RESID 86 (I): H 7.925 7.925 7.571 0.354 RESID 87 (F): N 122.457 122.457 124.480 -2.023 RESID 87 (F): HA 5.428 5.428 5.648 -0.220 RESID 87 (F): C 174.450 174.450 174.937 -0.487 RESID 87 (F): CA 55.029 55.029 55.855 -0.826 RESID 87 (F): CB 43.626 43.626 43.353 0.273 RESID 87 (F): H 9.050 9.050 7.913 1.137 RESID 88 (L): N 119.959 119.959 119.782 0.177 RESID 88 (L): HA 5.358 5.358 4.927 0.431 RESID 88 (L): C 176.627 176.627 175.529 1.098 RESID 88 (L): CA 52.654 52.654 53.499 -0.845 RESID 88 (L): CB 43.094 43.094 45.108 -2.014 RESID 88 (L): H 8.824 8.824 8.677 0.147 RESID 89 (L): N 124.096 124.096 125.203 -1.107 RESID 89 (L): HA 4.432 4.432 4.683 -0.251 RESID 89 (L): C 176.693 176.693 175.690 1.003 RESID 89 (L): CA 55.385 55.385 54.053 1.332 RESID 89 (L): CB 43.537 43.537 42.497 1.040 RESID 89 (L): H 8.293 8.293 8.253 0.040 RESID 90 (E): N 102.942 102.942 127.669 -24.727 RESID 90 (E): HA 3.895 3.895 3.990 -0.095 RESID 90 (E): C 175.199 175.199 177.275 -2.076 RESID 90 (E): CA 58.586 58.586 59.020 -0.434 RESID 90 (E): CB 30.831 30.831 30.360 0.471 RESID 90 (E): H 9.394 9.394 8.862 0.532 RESID 91 (D): N 120.515 120.515 119.120 1.395 RESID 91 (D): HA 4.184 4.184 4.255 -0.071 RESID 91 (D): C 176.159 176.159 176.214 -0.055 RESID 91 (D): CA 55.814 55.814 56.831 -1.017 RESID 91 (D): CB 39.033 39.033 40.367 -1.334 RESID 91 (D): H 9.210 9.210 8.890 0.320 RESID 92 (G): N 104.313 104.313 106.240 -1.927 RESID 92 (G): C 172.980 172.980 174.972 -1.992 RESID 92 (G): CA 46.946 46.946 44.536 2.410 RESID 92 (G): H 7.902 7.902 8.099 -0.197 RESID 93 (I): N 121.445 121.445 123.165 -1.720 RESID 93 (I): HA 3.902 3.902 3.871 0.031 RESID 93 (I): C 176.528 176.528 177.426 -0.898 RESID 93 (I): CA 63.908 63.908 65.067 -1.159 RESID 93 (I): CB 38.416 38.416 37.403 1.013 RESID 93 (I): H 8.129 8.129 7.981 0.148 RESID 94 (D): N 126.304 126.304 119.606 6.698 RESID 94 (D): HA 4.436 4.436 4.422 0.014 RESID 94 (D): C 180.174 180.174 179.003 1.171 RESID 94 (D): CA 58.351 58.351 57.650 0.702 RESID 94 (D): CB 39.223 39.223 40.439 -1.216 RESID 94 (D): H 9.161 9.161 8.278 0.883 RESID 95 (G): N 110.690 110.690 107.757 2.933 RESID 95 (G): C 176.108 176.108 175.908 0.200 RESID 95 (G): CA 46.873 46.873 46.711 0.162 RESID 95 (G): H 8.080 8.080 8.150 -0.070 RESID 96 (W): N 126.965 126.965 123.676 3.289 RESID 96 (W): HA 3.795 3.795 4.371 -0.576 RESID 96 (W): C 177.058 177.058 177.899 -0.841 RESID 96 (W): CA 61.633 61.633 61.903 -0.270 RESID 96 (W): CB 29.512 29.512 29.570 -0.058 RESID 96 (W): H 8.007 8.007 7.997 0.010 RESID 97 (K): N 116.604 116.604 118.727 -2.123 RESID 97 (K): HA 4.090 4.090 4.331 -0.241 RESID 97 (K): C 182.010 182.010 178.885 3.125 RESID 97 (K): CA 59.776 59.776 58.339 1.437 RESID 97 (K): CB 32.208 32.208 32.607 -0.399 RESID 97 (K): H 8.696 8.696 8.469 0.227 RESID 98 (R): N 122.491 122.491 119.454 3.037 RESID 98 (R): HA 4.050 4.050 4.147 -0.097 RESID 98 (R): C 177.666 177.666 178.222 -0.556 RESID 98 (R): CA 59.509 59.509 58.544 0.965 RESID 98 (R): CB 30.471 30.471 30.249 0.222 RESID 98 (R): H 8.280 8.280 7.718 0.562 RESID 99 (A): N 119.546 119.546 119.666 -0.120 RESID 99 (A): HA 4.276 4.276 4.246 0.030 RESID 99 (A): C 176.800 176.800 177.836 -1.036 RESID 99 (A): CA 52.254 52.254 53.652 -1.398 RESID 99 (A): CB 18.270 18.270 19.664 -1.394 RESID 99 (A): H 7.519 7.519 8.259 -0.740 RESID 100 (G): N 106.339 106.339 104.390 1.949 RESID 100 (G): C 174.232 174.232 173.409 0.823 RESID 100 (G): CA 45.050 45.050 44.618 0.432 RESID 100 (G): H 7.926 7.926 7.577 0.349 RESID 101 (L): N 122.181 122.181 120.424 1.757 RESID 101 (L): HA 4.286 4.286 4.503 -0.217 RESID 101 (L): CA 53.183 53.183 50.850 2.333 RESID 101 (L): CB 37.320 37.320 41.971 -4.651 RESID 101 (L): H 6.976 6.976 7.295 -0.319 RESID 102 (P): HA 4.476 4.476 4.324 0.152 RESID 102 (P): C 177.424 177.424 176.167 1.257 RESID 102 (P): CA 64.014 64.014 63.239 0.775 RESID 102 (P): CB 33.200 33.200 31.978 1.222 RESID 103 (V): N 110.512 110.512 116.144 -5.632 RESID 103 (V): HA 4.643 4.643 4.437 0.206 RESID 103 (V): C 174.297 174.297 174.607 -0.310 RESID 103 (V): CA 59.693 59.693 59.940 -0.246 RESID 103 (V): CB 35.980 35.980 33.960 2.020 RESID 103 (V): H 8.073 8.073 7.977 0.096 RESID 104 (A): N 125.898 125.898 123.859 2.039 RESID 104 (A): HA 4.550 4.550 4.929 -0.379 RESID 104 (A): C 176.190 176.190 175.573 0.617 RESID 104 (A): CA 50.699 50.699 50.899 -0.200 RESID 104 (A): CB 19.534 19.534 21.955 -2.421 RESID 104 (A): H 8.996 8.996 8.056 0.940 RESID 105 (V): N 119.534 119.534 121.561 -2.027 RESID 105 (V): HA 4.615 4.615 4.145 0.470 RESID 105 (V): C 175.576 175.576 175.137 0.439 RESID 105 (V): CA 60.234 60.234 61.004 -0.770 RESID 105 (V): CB 34.683 34.683 33.055 1.628 RESID 105 (V): H 8.276 8.276 8.438 -0.162 RESID 106 (N): N 123.346 123.346 126.863 -3.517 RESID 106 (N): HA 4.748 4.748 4.206 0.542 RESID 106 (N): C 173.877 173.877 175.349 -1.472 RESID 106 (N): CA 53.465 53.465 52.983 0.482 RESID 106 (N): CB 39.424 39.424 37.838 1.586 RESID 106 (N): H 8.190 8.190 7.980 0.210 N HA C CA CB H RESID 3 (L): 2.929 0.136 0.242 -0.871 1.835 0.488 RESID 4 (T): -2.121 -0.338 0.427 1.152 -0.865 -0.739 RESID 5 (T): 6.687 0.826 0.371 0.255 -0.262 0.140 RESID 6 (I): -1.095 0.517 -0.421 -0.907 0.311 -0.084 RESID 7 (S): 4.372 -0.290 ----- 1.636 -0.686 0.784 RESID 8 (P): ----- -0.156 -1.612 0.948 1.032 ----- RESID 9 (H): -2.735 -0.365 0.559 2.632 -0.263 0.643 RESID 10 (D): 0.686 -0.117 1.157 0.057 -1.638 -0.989 RESID 11 (A): 1.033 -0.018 -0.822 -0.319 0.232 1.293 RESID 12 (Q): -0.630 -0.166 0.023 0.622 0.156 0.367 RESID 13 (E): -0.434 0.005 -1.036 0.011 -0.224 -0.580 RESID 14 (L): -0.145 -0.164 1.764 0.346 0.005 -0.073 RESID 15 (I): 5.298 0.246 2.633 0.230 1.216 0.061 RESID 16 (A): 4.312 -0.080 0.511 1.080 -1.217 0.470 RESID 17 (R): -3.408 0.099 -0.913 -1.287 -0.838 -1.049 RESID 18 (G): 3.213 ----- 0.990 0.323 ----- -0.525 RESID 19 (A): -0.899 0.283 -0.907 -0.475 0.335 0.455 RESID 20 (K): -4.841 0.069 -1.116 -1.016 1.470 -0.238 RESID 21 (L): -0.440 0.550 -1.102 -0.713 1.080 0.414 RESID 22 (I): 4.801 -0.338 -1.684 1.062 -1.639 0.694 RESID 23 (D): 4.785 -1.659 0.666 -1.014 -0.565 0.097 RESID 24 (I): -5.141 0.450 4.979 0.336 -0.476 0.109 RESID 25 (R): 0.284 -0.303 -2.492 1.085 -1.406 0.254 RESID 26 (D): -8.443 -0.271 1.005 1.663 0.552 -0.843 RESID 27 (A): -8.827 0.017 0.710 0.549 -0.256 -0.079 RESID 28 (D): -3.648 0.000 -0.157 -0.762 -0.754 0.759 RESID 29 (E): 1.120 -0.135 0.278 0.730 -0.426 -1.405 RESID 30 (Y): 0.492 -0.494 -0.799 0.209 0.398 0.070 RESID 31 (L): -1.364 -0.067 0.417 -0.366 -0.207 -0.592 RESID 32 (R): 1.718 0.029 1.197 1.517 0.284 -0.281 RESID 33 (E): 1.084 0.106 0.007 0.185 -0.073 0.199 RESID 34 (H): -1.176 0.418 -0.606 -0.044 -2.355 -1.094 RESID 35 (I): 7.653 -0.321 ----- 2.976 0.813 2.502 RESID 36 (P): ----- -0.110 1.392 2.422 0.700 ----- RESID 37 (E): -2.162 -0.412 1.657 2.865 -1.815 0.294 RESID 38 (A): 1.433 -0.171 2.911 1.659 -0.766 0.369 RESID 39 (D): 2.594 0.117 -1.164 -0.522 1.884 0.413 RESID 40 (L): -3.621 0.040 0.600 0.348 -1.034 -0.270 RESID 41 (A): 0.361 -0.297 ----- 0.116 -1.066 0.241 RESID 42 (P): ----- -0.274 0.861 -0.740 1.655 ----- RESID 43 (L): 0.476 -0.082 -1.105 0.916 0.188 -0.125 RESID 44 (S): -2.149 -0.094 0.994 0.703 -1.740 0.653 RESID 45 (V): -0.150 -0.077 1.337 0.246 0.281 -1.336 RESID 46 (L): -0.129 -0.119 1.816 -0.753 -0.248 0.247 RESID 47 (E): -1.380 -0.271 -1.241 0.970 0.730 0.677 RESID 48 (Q): -1.081 0.144 0.014 -0.111 0.806 -0.298 RESID 49 (S): -3.142 0.214 0.248 -0.638 -0.013 0.187 RESID 50 (G): 0.991 ----- -0.458 -0.383 ----- 0.125 RESID 51 (L): -2.858 -0.579 ----- 1.050 -0.513 0.807 RESID 52 (P): ----- -0.290 -0.265 0.485 2.013 ----- RESID 53 (A): -2.195 -0.004 1.659 0.599 -0.296 0.378 RESID 54 (K): -4.205 0.076 -1.762 -0.490 0.118 0.126 RESID 55 (L): -1.455 0.049 -3.321 -2.794 -0.653 -0.765 RESID 56 (R): 0.478 -0.624 0.339 2.123 -1.409 -1.136 RESID 57 (H): 5.236 0.048 0.555 -0.734 2.063 -0.223 RESID 58 (E): 1.863 -0.368 1.665 2.893 -1.858 -0.967 RESID 59 (Q): -0.464 0.507 -0.459 0.497 1.807 0.398 RESID 60 (I): -1.076 0.030 -1.274 -0.660 3.686 0.739 RESID 61 (I): 0.718 0.135 0.699 -1.089 -0.489 0.439 RESID 62 (F): 0.119 0.078 1.281 1.071 1.121 0.645 RESID 63 (H): -0.100 0.783 -2.176 0.730 5.862 -0.109 RESID 64 (C): -3.239 0.241 1.559 0.234 -2.686 -0.254 RESID 65 (Q): 2.291 0.329 -1.436 0.714 1.530 -0.082 RESID 66 (A): 1.869 0.301 0.018 -1.341 1.075 0.983 RESID 67 (G): 5.311 ----- -1.500 -0.687 ----- 0.768 RESID 68 (K): -0.766 0.304 0.207 -0.083 0.459 -0.424 RESID 69 (R): 8.764 -0.052 2.669 1.565 1.219 0.576 RESID 70 (T): -0.527 -0.458 -0.272 -1.031 0.241 1.818 RESID 71 (S): -4.240 -0.209 1.935 1.275 ----- -0.497 RESID 72 (N): -1.276 -0.176 -1.452 -0.228 -0.064 0.526 RESID 73 (N): -4.139 0.465 -2.697 -1.347 1.221 -1.383 RESID 74 (A): 1.591 -0.054 -0.966 1.905 1.289 -1.489 RESID 75 (D): -1.259 -0.166 0.729 0.386 -1.223 0.483 RESID 76 (K): 3.397 -0.122 0.003 1.241 -0.062 -0.574 RESID 77 (L): -1.974 -0.371 -0.264 0.199 -1.195 0.174 RESID 78 (A): 0.067 0.028 1.595 0.769 -0.271 0.231 RESID 79 (A): -1.066 0.128 1.384 0.064 -0.537 -0.134 RESID 80 (I): 3.281 -0.201 0.553 2.131 1.324 0.936 RESID 81 (A): -1.890 0.099 -0.481 -0.306 0.851 -0.009 RESID 82 (A): 3.209 0.418 ----- -0.198 0.623 0.049 RESID 83 (P): ----- 0.455 -0.929 0.301 1.523 ----- RESID 84 (A): 5.743 0.031 -0.949 0.919 0.374 1.351 RESID 85 (E): 1.886 0.078 0.084 -0.085 1.982 -0.351 RESID 86 (I): -0.622 0.639 -0.156 -0.556 1.036 0.354 RESID 87 (F): -2.023 -0.220 -0.487 -0.826 0.273 1.137 RESID 88 (L): 0.177 0.431 1.098 -0.845 -2.014 0.147 RESID 89 (L): -1.107 -0.251 1.003 1.332 1.040 0.040 RESID 90 (E): -24.727 -0.095 -2.076 -0.434 0.471 0.532 RESID 91 (D): 1.395 -0.071 -0.055 -1.017 -1.334 0.320 RESID 92 (G): -1.927 ----- -1.992 2.410 ----- -0.197 RESID 93 (I): -1.720 0.031 -0.898 -1.159 1.013 0.148 RESID 94 (D): 6.698 0.014 1.171 0.702 -1.216 0.883 RESID 95 (G): 2.933 ----- 0.200 0.162 ----- -0.070 RESID 96 (W): 3.289 -0.576 -0.841 -0.270 -0.058 0.010 RESID 97 (K): -2.123 -0.241 3.125 1.437 -0.399 0.227 RESID 98 (R): 3.037 -0.097 -0.556 0.965 0.222 0.562 RESID 99 (A): -0.120 0.030 -1.036 -1.398 -1.394 -0.740 RESID 100 (G): 1.949 ----- 0.823 0.432 ----- 0.349 RESID 101 (L): 1.757 -0.217 ----- 2.333 -4.651 -0.319 RESID 102 (P): ----- 0.152 1.257 0.775 1.222 ----- RESID 103 (V): -5.632 0.206 -0.310 -0.246 2.020 0.096 RESID 104 (A): 2.039 -0.379 0.617 -0.200 -2.421 0.940 RESID 105 (V): -2.027 0.470 0.439 -0.770 1.628 -0.162 RESID 106 (N): -3.517 0.542 -1.472 0.482 1.586 0.210 DATA CS_STAT_INFO N RMS: 4.025 ppm Count: 99 Average Difference: 0.137 +/- 4.043 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 111 Average Difference: -0.003 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.347 ppm Count: 99 Average Difference: -0.084 +/- 1.351 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 105 Average Difference: -0.311 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.402 ppm Count: 98 Average Difference: -0.117 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 99 Average Difference: -0.097 +/- 0.675 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.104 125.104 123.063 2.041 RESID 2 (A): HA 4.287 4.287 4.533 -0.246 RESID 2 (A): C 176.800 176.800 177.188 -0.388 RESID 2 (A): CA 52.429 52.429 52.061 0.368 RESID 2 (A): CB 19.407 19.407 19.118 0.289 RESID 2 (A): H 8.344 8.344 8.106 0.238 RESID 3 (L): N 120.515 120.515 117.730 2.785 RESID 3 (L): HA 4.452 4.452 5.119 -0.667 RESID 3 (L): C 176.497 176.497 176.454 0.043 RESID 3 (L): CA 54.698 54.698 54.731 -0.033 RESID 3 (L): CB 43.203 43.203 42.607 0.596 RESID 3 (L): H 8.070 8.070 7.527 0.543 RESID 4 (T): N 117.803 117.803 117.605 0.198 RESID 4 (T): HA 4.480 4.480 4.739 -0.259 RESID 4 (T): C 173.872 173.872 173.939 -0.067 RESID 4 (T): CA 62.247 62.247 61.193 1.054 RESID 4 (T): CB 70.533 70.533 72.248 -1.715 RESID 4 (T): H 7.954 7.954 8.587 -0.633 RESID 5 (T): N 121.501 121.501 116.225 5.276 RESID 5 (T): HA 5.289 5.289 4.573 0.716 RESID 5 (T): C 174.162 174.162 173.618 0.544 RESID 5 (T): CA 62.102 62.102 62.156 -0.054 RESID 5 (T): CB 69.457 69.457 69.532 -0.075 RESID 5 (T): H 8.640 8.640 8.495 0.145 RESID 6 (I): N 122.023 122.023 122.967 -0.944 RESID 6 (I): HA 4.988 4.988 4.513 0.475 RESID 6 (I): C 173.377 173.377 173.597 -0.220 RESID 6 (I): CA 58.611 58.611 59.922 -1.311 RESID 6 (I): CB 42.821 42.821 42.498 0.323 RESID 6 (I): H 8.977 8.977 9.061 -0.084 RESID 7 (S): N 122.659 122.659 119.189 3.470 RESID 7 (S): HA 4.768 4.768 5.143 -0.375 RESID 7 (S): CA 56.790 56.790 55.660 1.131 RESID 7 (S): CB 63.235 63.235 62.896 0.339 RESID 7 (S): H 9.242 9.242 8.456 0.786 RESID 8 (P): HA 4.207 4.207 4.277 -0.070 RESID 8 (P): C 176.787 176.787 178.342 -1.555 RESID 8 (P): CA 66.443 66.443 65.392 1.050 RESID 8 (P): CB 32.724 32.724 31.932 0.792 RESID 9 (H): N 113.700 113.700 115.581 -1.881 RESID 9 (H): HA 3.990 3.990 4.430 -0.440 RESID 9 (H): C 178.123 178.123 177.649 0.474 RESID 9 (H): CA 60.827 60.827 58.654 2.172 RESID 9 (H): CB 29.552 29.552 29.780 -0.228 RESID 9 (H): H 8.172 8.172 8.220 -0.048 RESID 10 (D): N 120.665 120.665 119.883 0.782 RESID 10 (D): HA 4.369 4.369 4.426 -0.057 RESID 10 (D): C 179.100 179.100 177.878 1.222 RESID 10 (D): CA 57.071 57.071 57.561 -0.490 RESID 10 (D): CB 39.529 39.529 41.241 -1.712 RESID 10 (D): H 7.706 7.706 8.699 -0.993 RESID 11 (A): N 123.686 123.686 121.628 2.058 RESID 11 (A): HA 3.782 3.782 3.963 -0.181 RESID 11 (A): C 178.260 178.260 179.489 -1.229 RESID 11 (A): CA 55.142 55.142 54.835 0.307 RESID 11 (A): CB 18.293 18.293 18.193 0.100 RESID 11 (A): H 8.896 8.896 7.707 1.189 RESID 12 (Q): N 117.521 117.521 118.280 -0.759 RESID 12 (Q): HA 4.000 4.000 4.210 -0.210 RESID 12 (Q): C 178.499 178.499 178.321 0.178 RESID 12 (Q): CA 60.102 60.102 59.064 1.038 RESID 12 (Q): CB 28.743 28.743 28.610 0.133 RESID 12 (Q): H 8.431 8.431 7.994 0.437 RESID 13 (E): N 118.578 118.578 119.240 -0.662 RESID 13 (E): HA 4.059 4.059 4.130 -0.071 RESID 13 (E): C 178.352 178.352 178.946 -0.594 RESID 13 (E): CA 59.079 59.079 58.774 0.305 RESID 13 (E): CB 29.213 29.213 29.535 -0.322 RESID 13 (E): H 7.234 7.234 8.039 -0.805 RESID 14 (L): N 119.848 119.848 119.296 0.552 RESID 14 (L): HA 3.891 3.891 4.185 -0.294 RESID 14 (L): C 180.773 180.773 178.716 2.057 RESID 14 (L): CA 57.958 57.958 57.320 0.638 RESID 14 (L): CB 41.715 41.715 42.099 -0.383 RESID 14 (L): H 7.582 7.582 7.563 0.019 RESID 15 (I): N 122.392 122.392 118.640 3.752 RESID 15 (I): HA 3.924 3.924 3.648 0.276 RESID 15 (I): C 180.109 180.109 177.837 2.272 RESID 15 (I): CA 64.663 64.663 64.801 -0.138 RESID 15 (I): CB 38.900 38.900 37.703 1.197 RESID 15 (I): H 8.772 8.772 8.183 0.589 RESID 16 (A): N 123.856 123.856 120.207 3.649 RESID 16 (A): HA 4.183 4.183 4.213 -0.030 RESID 16 (A): C 179.100 179.100 178.731 0.369 RESID 16 (A): CA 54.806 54.806 54.021 0.785 RESID 16 (A): CB 17.646 17.646 18.712 -1.066 RESID 16 (A): H 7.808 7.808 7.636 0.172 RESID 17 (R): N 115.329 115.329 117.933 -2.604 RESID 17 (R): HA 4.404 4.404 4.345 0.059 RESID 17 (R): C 176.446 176.446 177.076 -0.630 RESID 17 (R): CA 56.015 56.015 57.016 -1.001 RESID 17 (R): CB 30.676 30.676 31.490 -0.814 RESID 17 (R): H 7.280 7.280 8.457 -1.177 RESID 18 (G): N 107.395 107.395 105.336 2.059 RESID 18 (G): C 174.072 174.072 173.385 0.687 RESID 18 (G): CA 45.218 45.218 44.451 0.767 RESID 18 (G): H 7.795 7.795 8.223 -0.428 RESID 19 (A): N 123.197 123.197 122.893 0.304 RESID 19 (A): HA 4.217 4.217 4.178 0.039 RESID 19 (A): C 176.261 176.261 177.187 -0.926 RESID 19 (A): CA 52.674 52.674 52.409 0.265 RESID 19 (A): CB 19.411 19.411 19.722 -0.311 RESID 19 (A): H 7.980 7.980 7.455 0.525 RESID 20 (K): N 118.629 118.629 122.206 -3.577 RESID 20 (K): HA 4.308 4.308 4.390 -0.082 RESID 20 (K): C 173.981 173.981 174.924 -0.943 RESID 20 (K): CA 53.820 53.820 55.254 -1.434 RESID 20 (K): CB 33.571 33.571 32.893 0.678 RESID 20 (K): H 7.589 7.589 7.989 -0.400 RESID 21 (L): N 126.686 126.686 126.086 0.600 RESID 21 (L): HA 5.154 5.154 4.651 0.503 RESID 21 (L): C 174.076 174.076 175.999 -1.923 RESID 21 (L): CA 53.262 53.262 54.758 -1.496 RESID 21 (L): CB 44.350 44.350 42.656 1.694 RESID 21 (L): H 8.812 8.812 8.548 0.264 RESID 22 (I): N 127.566 127.566 121.430 6.136 RESID 22 (I): HA 4.678 4.678 5.126 -0.448 RESID 22 (I): C 173.136 173.136 174.144 -1.008 RESID 22 (I): CA 60.160 60.160 59.349 0.811 RESID 22 (I): CB 39.842 39.842 41.729 -1.887 RESID 22 (I): H 9.416 9.416 9.046 0.370 RESID 23 (D): N 129.217 129.217 123.212 6.005 RESID 23 (D): HA 3.806 3.806 4.900 -1.094 RESID 23 (D): C 176.042 176.042 175.287 0.755 RESID 23 (D): CA 52.005 52.005 51.435 0.570 RESID 23 (D): CB 42.984 42.984 44.010 -1.026 RESID 23 (D): H 8.619 8.619 8.350 0.269 RESID 24 (I): N 115.522 115.522 116.279 -0.757 RESID 24 (I): HA 5.255 5.255 4.897 0.358 RESID 24 (I): C 178.920 178.920 173.540 5.380 RESID 24 (I): CA 60.188 60.188 60.490 -0.302 RESID 24 (I): CB 38.015 38.015 39.387 -1.372 RESID 24 (I): H 7.877 7.877 7.563 0.314 RESID 25 (R): N 124.317 124.317 123.331 0.986 RESID 25 (R): HA 4.170 4.170 4.315 -0.145 RESID 25 (R): C 171.756 171.756 174.059 -2.303 RESID 25 (R): CA 56.547 56.547 55.798 0.749 RESID 25 (R): CB 30.897 30.897 33.481 -2.584 RESID 25 (R): H 8.235 8.235 7.852 0.383 RESID 26 (D): N 112.059 112.059 120.306 -8.247 RESID 26 (D): HA 4.609 4.609 4.823 -0.214 RESID 26 (D): C 177.934 177.934 176.851 1.083 RESID 26 (D): CA 54.398 54.398 54.260 0.138 RESID 26 (D): CB 42.029 42.029 41.788 0.241 RESID 26 (D): H 7.730 7.730 8.583 -0.853 RESID 27 (A): N 121.435 121.435 128.964 -7.529 RESID 27 (A): HA 3.959 3.959 4.078 -0.119 RESID 27 (A): C 179.388 179.388 178.860 0.528 RESID 27 (A): CA 55.829 55.829 55.307 0.521 RESID 27 (A): CB 18.572 18.572 18.882 -0.310 RESID 27 (A): H 8.797 8.797 8.855 -0.058 RESID 28 (D): N 114.759 114.759 117.550 -2.791 RESID 28 (D): HA 4.314 4.314 4.300 0.014 RESID 28 (D): C 178.738 178.738 178.574 0.164 RESID 28 (D): CA 56.997 56.997 57.521 -0.524 RESID 28 (D): CB 39.811 39.811 40.247 -0.436 RESID 28 (D): H 8.755 8.755 8.889 -0.134 RESID 29 (E): N 119.562 119.562 119.658 -0.096 RESID 29 (E): HA 4.116 4.116 4.280 -0.164 RESID 29 (E): C 178.473 178.473 178.927 -0.454 RESID 29 (E): CA 58.928 58.928 58.478 0.450 RESID 29 (E): CB 29.395 29.395 30.142 -0.747 RESID 29 (E): H 7.446 7.446 7.791 -0.345 RESID 30 (Y): N 120.494 120.494 121.310 -0.816 RESID 30 (Y): HA 4.092 4.092 4.496 -0.404 RESID 30 (Y): C 176.988 176.988 177.908 -0.920 RESID 30 (Y): CA 60.931 60.931 60.867 0.064 RESID 30 (Y): CB 39.534 39.534 38.756 0.778 RESID 30 (Y): H 7.545 7.545 7.789 -0.244 RESID 31 (L): N 118.227 118.227 119.597 -1.370 RESID 31 (L): HA 3.916 3.916 3.819 0.097 RESID 31 (L): C 178.824 178.824 177.785 1.039 RESID 31 (L): CA 57.444 57.444 58.135 -0.691 RESID 31 (L): CB 41.941 41.941 42.229 -0.288 RESID 31 (L): H 8.235 8.235 8.883 -0.648 RESID 32 (R): N 117.334 117.334 116.238 1.096 RESID 32 (R): HA 4.112 4.112 4.004 0.108 RESID 32 (R): C 177.008 177.008 175.887 1.121 RESID 32 (R): CA 59.366 59.366 58.161 1.204 RESID 32 (R): CB 30.938 30.938 30.431 0.507 RESID 32 (R): H 7.133 7.133 7.600 -0.467 RESID 33 (E): N 117.282 117.282 119.371 -2.089 RESID 33 (E): HA 4.893 4.893 4.539 0.354 RESID 33 (E): C 173.503 173.503 173.914 -0.411 RESID 33 (E): CA 56.291 56.291 55.621 0.670 RESID 33 (E): CB 32.248 32.248 32.255 -0.007 RESID 33 (E): H 7.521 7.521 7.191 0.330 RESID 34 (H): N 117.828 117.828 122.107 -4.279 RESID 34 (H): HA 4.627 4.627 4.017 0.610 RESID 34 (H): C 171.950 171.950 172.516 -0.566 RESID 34 (H): CA 54.304 54.304 53.632 0.672 RESID 34 (H): CB 30.712 30.712 32.096 -1.385 RESID 34 (H): H 8.354 8.354 9.424 -1.070 RESID 35 (I): N 126.965 126.965 118.880 8.085 RESID 35 (I): HA 3.973 3.973 4.206 -0.233 RESID 35 (I): CA 60.500 60.500 58.028 2.473 RESID 35 (I): CB 38.822 38.822 38.749 0.073 RESID 35 (I): H 10.032 10.032 8.372 1.660 RESID 36 (P): HA 4.033 4.033 3.998 0.034 RESID 36 (P): C 177.308 177.308 175.819 1.489 RESID 36 (P): CA 66.191 66.191 63.686 2.505 RESID 36 (P): CB 31.701 31.701 30.674 1.026 RESID 37 (E): N 113.735 113.735 116.447 -2.712 RESID 37 (E): HA 4.083 4.083 4.471 -0.388 RESID 37 (E): C 176.274 176.274 174.502 1.772 RESID 37 (E): CA 58.285 58.285 55.541 2.744 RESID 37 (E): CB 28.895 28.895 30.281 -1.386 RESID 37 (E): H 8.625 8.625 8.293 0.332 RESID 38 (A): N 122.325 122.325 121.045 1.280 RESID 38 (A): HA 4.484 4.484 4.636 -0.152 RESID 38 (A): C 178.043 178.043 174.919 3.124 RESID 38 (A): CA 52.385 52.385 51.276 1.109 RESID 38 (A): CB 21.151 21.151 22.190 -1.039 RESID 38 (A): H 8.160 8.160 7.530 0.630 RESID 39 (D): N 123.726 123.726 120.931 2.795 RESID 39 (D): HA 4.856 4.856 4.811 0.045 RESID 39 (D): C 174.077 174.077 175.101 -1.024 RESID 39 (D): CA 53.498 53.498 53.763 -0.265 RESID 39 (D): CB 45.176 45.176 43.309 1.867 RESID 39 (D): H 9.095 9.095 8.689 0.406 RESID 40 (L): N 123.111 123.111 126.460 -3.349 RESID 40 (L): HA 4.339 4.339 4.368 -0.029 RESID 40 (L): C 176.159 176.159 175.258 0.901 RESID 40 (L): CA 54.766 54.766 54.918 -0.152 RESID 40 (L): CB 41.988 41.988 42.822 -0.834 RESID 40 (L): H 8.199 8.199 8.649 -0.450 RESID 41 (A): N 130.678 130.678 130.431 0.247 RESID 41 (A): HA 4.430 4.430 4.734 -0.304 RESID 41 (A): CA 49.844 49.844 49.469 0.375 RESID 41 (A): CB 18.765 18.765 19.747 -0.982 RESID 41 (A): H 8.705 8.705 8.317 0.388 RESID 42 (P): HA 4.133 4.133 4.481 -0.348 RESID 42 (P): C 178.946 178.946 178.067 0.879 RESID 42 (P): CA 62.119 62.119 63.031 -0.912 RESID 42 (P): CB 33.383 33.383 31.802 1.581 RESID 43 (L): N 124.604 124.604 124.355 0.249 RESID 43 (L): HA 3.881 3.881 3.881 0.000 RESID 43 (L): C 176.869 176.869 177.949 -1.080 RESID 43 (L): CA 58.639 58.639 58.125 0.514 RESID 43 (L): CB 41.848 41.848 41.466 0.382 RESID 43 (L): H 8.330 8.330 8.690 -0.360 RESID 44 (S): N 110.167 110.167 113.726 -3.559 RESID 44 (S): HA 4.147 4.147 4.126 0.021 RESID 44 (S): C 177.107 177.107 176.588 0.519 RESID 44 (S): CA 61.043 61.043 60.769 0.274 RESID 44 (S): CB 61.765 61.765 62.855 -1.090 RESID 44 (S): H 8.553 8.553 7.901 0.652 RESID 45 (V): N 123.549 123.549 123.468 0.081 RESID 45 (V): HA 3.825 3.825 3.763 0.062 RESID 45 (V): C 178.328 178.328 177.268 1.060 RESID 45 (V): CA 65.576 65.576 66.013 -0.437 RESID 45 (V): CB 31.889 31.889 31.832 0.057 RESID 45 (V): H 7.181 7.181 8.465 -1.284 RESID 46 (L): N 120.336 120.336 120.724 -0.388 RESID 46 (L): HA 3.826 3.826 4.001 -0.175 RESID 46 (L): C 179.996 179.996 178.707 1.289 RESID 46 (L): CA 57.602 57.602 58.159 -0.557 RESID 46 (L): CB 41.691 41.691 42.066 -0.375 RESID 46 (L): H 8.040 8.040 7.688 0.352 RESID 47 (E): N 115.713 115.713 118.147 -2.434 RESID 47 (E): HA 3.820 3.820 3.993 -0.173 RESID 47 (E): C 177.029 177.029 178.330 -1.301 RESID 47 (E): CA 59.317 59.317 59.017 0.300 RESID 47 (E): CB 30.526 30.526 29.774 0.752 RESID 47 (E): H 8.567 8.567 7.850 0.717 RESID 48 (Q): N 116.740 116.740 115.537 1.203 RESID 48 (Q): HA 4.281 4.281 4.323 -0.042 RESID 48 (Q): C 177.605 177.605 177.356 0.249 RESID 48 (Q): CA 57.827 57.827 57.420 0.407 RESID 48 (Q): CB 29.985 29.985 29.131 0.854 RESID 48 (Q): H 7.472 7.472 7.735 -0.263 RESID 49 (S): N 111.004 111.004 114.667 -3.663 RESID 49 (S): HA 4.648 4.648 4.443 0.205 RESID 49 (S): C 174.859 174.859 175.229 -0.370 RESID 49 (S): CA 58.406 58.406 58.938 -0.532 RESID 49 (S): CB 64.758 64.758 64.379 0.379 RESID 49 (S): H 8.657 8.657 8.281 0.376 RESID 50 (G): N 110.839 110.839 110.662 0.177 RESID 50 (G): C 172.398 172.398 173.982 -1.584 RESID 50 (G): CA 44.444 44.444 45.481 -1.038 RESID 50 (G): H 7.846 7.846 7.850 -0.004 RESID 51 (L): N 121.009 121.009 123.168 -2.159 RESID 51 (L): HA 4.244 4.244 4.752 -0.508 RESID 51 (L): CA 52.593 52.593 52.023 0.570 RESID 51 (L): CB 43.381 43.381 43.519 -0.138 RESID 51 (L): H 8.647 8.647 7.819 0.828 RESID 52 (P): HA 4.349 4.349 4.683 -0.334 RESID 52 (P): C 177.247 177.247 177.325 -0.078 RESID 52 (P): CA 62.980 62.980 62.152 0.828 RESID 52 (P): CB 32.423 32.423 30.301 2.122 RESID 53 (A): N 126.595 126.595 125.641 0.954 RESID 53 (A): HA 3.870 3.870 3.919 -0.049 RESID 53 (A): C 180.484 180.484 179.251 1.233 RESID 53 (A): CA 55.829 55.829 55.148 0.681 RESID 53 (A): CB 18.248 18.248 18.494 -0.246 RESID 53 (A): H 8.643 8.643 8.314 0.329 RESID 54 (K): N 113.898 113.898 119.021 -5.123 RESID 54 (K): HA 4.167 4.167 4.106 0.061 RESID 54 (K): C 176.704 176.704 178.785 -2.081 RESID 54 (K): CA 57.893 57.893 58.605 -0.712 RESID 54 (K): CB 31.892 31.892 32.192 -0.300 RESID 54 (K): H 8.442 8.442 8.012 0.430 RESID 55 (L): N 117.932 117.932 119.291 -1.359 RESID 55 (L): HA 4.308 4.308 4.291 0.017 RESID 55 (L): C 174.589 174.589 177.697 -3.108 RESID 55 (L): CA 54.003 54.003 56.558 -2.555 RESID 55 (L): CB 41.649 41.649 42.330 -0.681 RESID 55 (L): H 7.805 7.805 8.524 -0.719 RESID 56 (R): N 116.873 116.873 117.600 -0.727 RESID 56 (R): HA 4.006 4.006 4.439 -0.433 RESID 56 (R): C 175.542 175.542 175.597 -0.055 RESID 56 (R): CA 57.428 57.428 55.925 1.503 RESID 56 (R): CB 29.651 29.651 31.081 -1.430 RESID 56 (R): H 6.971 6.971 8.312 -1.341 RESID 57 (H): N 122.622 122.622 117.142 5.480 RESID 57 (H): HA 4.596 4.596 4.575 0.021 RESID 57 (H): C 173.855 173.855 173.051 0.804 RESID 57 (H): CA 55.780 55.780 56.294 -0.514 RESID 57 (H): CB 33.878 33.878 30.954 2.924 RESID 57 (H): H 7.281 7.281 7.538 -0.257 RESID 58 (E): N 120.479 120.479 119.177 1.302 RESID 58 (E): HA 4.052 4.052 4.468 -0.416 RESID 58 (E): C 176.762 176.762 175.258 1.504 RESID 58 (E): CA 59.634 59.634 56.268 3.366 RESID 58 (E): CB 29.931 29.931 31.477 -1.546 RESID 58 (E): H 7.626 7.626 8.492 -0.866 RESID 59 (Q): N 118.110 118.110 118.288 -0.178 RESID 59 (Q): HA 5.479 5.479 5.200 0.279 RESID 59 (Q): C 174.322 174.322 175.050 -0.728 RESID 59 (Q): CA 55.486 55.486 55.125 0.361 RESID 59 (Q): CB 33.151 33.151 31.786 1.365 RESID 59 (Q): H 8.560 8.560 8.191 0.369 RESID 60 (I): N 122.789 122.789 122.281 0.508 RESID 60 (I): HA 4.531 4.531 4.785 -0.254 RESID 60 (I): C 173.352 173.352 174.399 -1.047 RESID 60 (I): CA 59.794 59.794 60.016 -0.222 RESID 60 (I): CB 43.188 43.188 41.518 1.670 RESID 60 (I): H 8.735 8.735 8.336 0.399 RESID 61 (I): N 125.871 125.871 121.013 4.858 RESID 61 (I): HA 5.002 5.002 4.881 0.121 RESID 61 (I): C 175.195 175.195 174.319 0.876 RESID 61 (I): CA 58.419 58.419 59.538 -1.119 RESID 61 (I): CB 40.270 40.270 41.910 -1.640 RESID 61 (I): H 9.057 9.057 8.895 0.162 RESID 62 (F): N 123.742 123.742 123.767 -0.025 RESID 62 (F): HA 5.810 5.810 5.776 0.035 RESID 62 (F): C 176.135 176.135 174.645 1.490 RESID 62 (F): CA 56.960 56.960 55.974 0.986 RESID 62 (F): CB 43.352 43.352 42.560 0.792 RESID 62 (F): H 8.977 8.977 8.309 0.668 RESID 63 (H): N 116.939 116.939 116.779 0.160 RESID 63 (H): HA 5.979 5.979 5.168 0.811 RESID 63 (H): C 171.108 171.108 173.166 -2.058 RESID 63 (H): CA 54.115 54.115 54.860 -0.745 RESID 63 (H): CB 36.861 36.861 31.708 5.153 RESID 63 (H): H 9.298 9.298 8.614 0.684 RESID 64 (C): N 119.251 119.251 123.069 -3.818 RESID 64 (C): HA 5.044 5.044 4.669 0.375 RESID 64 (C): C 177.438 177.438 175.831 1.607 RESID 64 (C): CA 56.886 56.886 56.975 -0.089 RESID 64 (C): CB 29.425 29.425 32.101 -2.676 RESID 64 (C): H 8.156 8.156 8.683 -0.527 RESID 65 (Q): N 125.627 125.627 123.690 1.937 RESID 65 (Q): HA 4.220 4.220 3.960 0.260 RESID 65 (Q): C 174.440 174.440 175.603 -1.163 RESID 65 (Q): CA 59.788 59.788 59.934 -0.146 RESID 65 (Q): CB 29.370 29.370 28.896 0.474 RESID 65 (Q): H 8.937 8.937 9.076 -0.139 RESID 66 (A): N 118.880 118.880 117.216 1.664 RESID 66 (A): HA 5.115 5.115 4.942 0.173 RESID 66 (A): C 177.625 177.625 177.180 0.445 RESID 66 (A): CA 50.744 50.744 52.505 -1.761 RESID 66 (A): CB 20.658 20.658 20.251 0.407 RESID 66 (A): H 9.024 9.024 8.264 0.760 RESID 67 (G): N 112.878 112.878 106.801 6.077 RESID 67 (G): C 174.810 174.810 175.114 -0.304 RESID 67 (G): CA 45.642 45.642 45.418 0.224 RESID 67 (G): H 8.845 8.845 7.816 1.029 RESID 68 (K): N 120.133 120.133 120.979 -0.846 RESID 68 (K): HA 4.158 4.158 3.975 0.183 RESID 68 (K): C 177.939 177.939 178.104 -0.165 RESID 68 (K): CA 58.811 58.811 58.865 -0.054 RESID 68 (K): CB 32.796 32.796 32.397 0.400 RESID 68 (K): H 7.936 7.936 8.404 -0.468 RESID 69 (R): N 125.804 125.804 116.487 9.317 RESID 69 (R): HA 4.217 4.217 4.303 -0.086 RESID 69 (R): C 180.944 180.944 178.153 2.791 RESID 69 (R): CA 60.010 60.010 58.970 1.040 RESID 69 (R): CB 30.974 30.974 29.613 1.361 RESID 69 (R): H 8.981 8.981 8.285 0.696 RESID 70 (T): N 116.681 116.681 115.664 1.017 RESID 70 (T): HA 3.607 3.607 3.965 -0.358 RESID 70 (T): C 176.434 176.434 176.481 -0.047 RESID 70 (T): CA 65.914 65.914 66.669 -0.755 RESID 70 (T): CB 68.169 68.169 68.155 0.014 RESID 70 (T): H 10.382 10.382 8.283 2.099 RESID 71 (S): N 113.046 113.046 116.356 -3.310 RESID 71 (S): HA 3.993 3.993 4.188 -0.195 RESID 71 (S): C 177.594 177.594 175.905 1.689 RESID 71 (S): CA 62.500 62.500 61.210 1.290 RESID 71 (S): H 7.346 7.346 8.031 -0.685 RESID 72 (N): N 117.540 117.540 118.239 -0.699 RESID 72 (N): HA 4.598 4.598 4.589 0.009 RESID 72 (N): C 175.595 175.595 175.983 -0.388 RESID 72 (N): CA 55.147 55.147 55.415 -0.268 RESID 72 (N): CB 38.821 38.821 38.904 -0.083 RESID 72 (N): H 8.078 8.078 7.434 0.644 RESID 73 (N): N 114.869 114.869 117.578 -2.709 RESID 73 (N): HA 5.159 5.159 4.632 0.527 RESID 73 (N): C 174.375 174.375 176.308 -1.933 RESID 73 (N): CA 52.976 52.976 53.790 -0.814 RESID 73 (N): CB 39.862 39.862 39.268 0.594 RESID 73 (N): H 7.290 7.290 8.049 -0.759 RESID 74 (A): N 124.647 124.647 123.029 1.618 RESID 74 (A): HA 3.721 3.721 3.865 -0.144 RESID 74 (A): C 177.908 177.908 178.884 -0.976 RESID 74 (A): CA 57.085 57.085 55.686 1.399 RESID 74 (A): CB 19.427 19.427 18.225 1.202 RESID 74 (A): H 7.105 7.105 8.633 -1.528 RESID 75 (D): N 114.917 114.917 116.173 -1.256 RESID 75 (D): HA 4.250 4.250 4.492 -0.242 RESID 75 (D): C 179.100 179.100 178.310 0.790 RESID 75 (D): CA 57.236 57.236 56.862 0.374 RESID 75 (D): CB 39.783 39.783 40.407 -0.624 RESID 75 (D): H 8.403 8.403 8.449 -0.046 RESID 76 (K): N 121.888 121.888 120.426 1.462 RESID 76 (K): HA 4.053 4.053 4.162 -0.109 RESID 76 (K): C 178.832 178.832 178.837 -0.005 RESID 76 (K): CA 58.864 58.864 57.985 0.879 RESID 76 (K): CB 32.423 32.423 32.383 0.040 RESID 76 (K): H 7.652 7.652 7.876 -0.224 RESID 77 (L): N 118.644 118.644 119.944 -1.300 RESID 77 (L): HA 3.557 3.557 3.914 -0.357 RESID 77 (L): C 178.068 178.068 178.740 -0.672 RESID 77 (L): CA 57.692 57.692 58.030 -0.338 RESID 77 (L): CB 40.077 40.077 41.063 -0.987 RESID 77 (L): H 8.146 8.146 8.517 -0.371 RESID 78 (A): N 119.668 119.668 120.038 -0.370 RESID 78 (A): HA 3.990 3.990 3.915 0.075 RESID 78 (A): C 179.542 179.542 178.452 1.090 RESID 78 (A): CA 54.937 54.937 54.598 0.339 RESID 78 (A): CB 18.080 18.080 18.133 -0.053 RESID 78 (A): H 8.136 8.136 7.602 0.534 RESID 79 (A): N 118.918 118.918 120.091 -1.173 RESID 79 (A): HA 4.139 4.139 4.085 0.054 RESID 79 (A): C 180.800 180.800 179.942 0.858 RESID 79 (A): CA 54.571 54.571 54.521 0.050 RESID 79 (A): CB 18.268 18.268 18.505 -0.237 RESID 79 (A): H 7.319 7.319 7.450 -0.131 RESID 80 (I): N 118.438 118.438 118.363 0.075 RESID 80 (I): HA 3.801 3.801 3.897 -0.096 RESID 80 (I): C 177.302 177.302 177.193 0.109 RESID 80 (I): CA 64.252 64.252 63.413 0.839 RESID 80 (I): CB 39.115 39.115 37.347 1.768 RESID 80 (I): H 8.227 8.227 7.731 0.496 RESID 81 (A): N 117.917 117.917 120.512 -2.595 RESID 81 (A): HA 4.466 4.466 4.292 0.174 RESID 81 (A): C 176.153 176.153 176.799 -0.646 RESID 81 (A): CA 51.404 51.404 51.940 -0.536 RESID 81 (A): CB 20.200 20.200 18.798 1.402 RESID 81 (A): H 7.913 7.913 8.148 -0.235 RESID 82 (A): N 124.086 124.086 121.741 2.345 RESID 82 (A): HA 4.457 4.457 4.058 0.399 RESID 82 (A): CA 52.276 52.276 52.698 -0.422 RESID 82 (A): CB 17.243 17.243 16.646 0.597 RESID 82 (A): H 7.223 7.223 7.371 -0.148 RESID 83 (P): HA 4.692 4.692 4.300 0.392 RESID 83 (P): C 175.169 175.169 175.766 -0.597 RESID 83 (P): CA 63.767 63.767 63.218 0.549 RESID 83 (P): CB 32.624 32.624 30.448 2.176 RESID 84 (A): N 127.741 127.741 122.085 5.656 RESID 84 (A): HA 4.138 4.138 4.292 -0.154 RESID 84 (A): C 176.494 176.494 177.402 -0.908 RESID 84 (A): CA 53.432 53.432 51.625 1.807 RESID 84 (A): CB 19.719 19.719 20.031 -0.312 RESID 84 (A): H 8.528 8.528 7.820 0.708 RESID 85 (E): N 121.634 121.634 119.298 2.336 RESID 85 (E): HA 4.228 4.228 4.455 -0.227 RESID 85 (E): C 175.094 175.094 174.472 0.622 RESID 85 (E): CA 56.444 56.444 55.046 1.398 RESID 85 (E): CB 30.803 30.803 29.822 0.981 RESID 85 (E): H 8.166 8.166 8.216 -0.050 RESID 86 (I): N 122.543 122.543 123.762 -1.219 RESID 86 (I): HA 5.269 5.269 4.957 0.312 RESID 86 (I): C 174.463 174.463 174.809 -0.346 RESID 86 (I): CA 59.329 59.329 59.980 -0.651 RESID 86 (I): CB 40.546 40.546 40.019 0.527 RESID 86 (I): H 7.925 7.925 8.011 -0.086 RESID 87 (F): N 122.457 122.457 124.778 -2.321 RESID 87 (F): HA 5.428 5.428 5.668 -0.240 RESID 87 (F): C 174.450 174.450 174.757 -0.307 RESID 87 (F): CA 55.029 55.029 55.982 -0.953 RESID 87 (F): CB 43.626 43.626 42.740 0.886 RESID 87 (F): H 9.050 9.050 8.488 0.562 RESID 88 (L): N 119.959 119.959 121.028 -1.069 RESID 88 (L): HA 5.358 5.358 5.064 0.294 RESID 88 (L): C 176.627 176.627 174.547 2.080 RESID 88 (L): CA 52.654 52.654 53.783 -1.129 RESID 88 (L): CB 43.094 43.094 46.551 -3.457 RESID 88 (L): H 8.824 8.824 8.941 -0.117 RESID 89 (L): N 124.096 124.096 127.646 -3.550 RESID 89 (L): HA 4.432 4.432 5.137 -0.705 RESID 89 (L): C 176.693 176.693 175.722 0.971 RESID 89 (L): CA 55.385 55.385 53.712 1.673 RESID 89 (L): CB 43.537 43.537 43.499 0.037 RESID 89 (L): H 8.293 8.293 8.149 0.144 RESID 90 (E): N 102.942 102.942 127.146 -24.204 RESID 90 (E): HA 3.895 3.895 4.181 -0.286 RESID 90 (E): C 175.199 175.199 177.144 -1.945 RESID 90 (E): CA 58.586 58.586 58.437 0.149 RESID 90 (E): CB 30.831 30.831 30.623 0.208 RESID 90 (E): H 9.394 9.394 8.024 1.370 RESID 91 (D): N 120.515 120.515 119.434 1.081 RESID 91 (D): HA 4.184 4.184 4.255 -0.071 RESID 91 (D): C 176.159 176.159 176.148 0.011 RESID 91 (D): CA 55.814 55.814 55.489 0.325 RESID 91 (D): CB 39.033 39.033 40.279 -1.246 RESID 91 (D): H 9.210 9.210 8.844 0.366 RESID 92 (G): N 104.313 104.313 106.834 -2.521 RESID 92 (G): C 172.980 172.980 175.080 -2.100 RESID 92 (G): CA 46.946 46.946 44.574 2.372 RESID 92 (G): H 7.902 7.902 7.813 0.089 RESID 93 (I): N 121.445 121.445 121.776 -0.331 RESID 93 (I): HA 3.902 3.902 3.851 0.051 RESID 93 (I): C 176.528 176.528 176.557 -0.029 RESID 93 (I): CA 63.908 63.908 64.068 -0.160 RESID 93 (I): CB 38.416 38.416 38.148 0.268 RESID 93 (I): H 8.129 8.129 8.715 -0.586 RESID 94 (D): N 126.304 126.304 120.113 6.191 RESID 94 (D): HA 4.436 4.436 4.360 0.076 RESID 94 (D): C 180.174 180.174 178.167 2.007 RESID 94 (D): CA 58.351 58.351 57.647 0.704 RESID 94 (D): CB 39.223 39.223 40.614 -1.391 RESID 94 (D): H 9.161 9.161 8.574 0.587 RESID 95 (G): N 110.690 110.690 107.117 3.573 RESID 95 (G): C 176.108 176.108 175.399 0.709 RESID 95 (G): CA 46.873 46.873 46.246 0.627 RESID 95 (G): H 8.080 8.080 8.704 -0.624 RESID 96 (W): N 126.965 126.965 123.873 3.092 RESID 96 (W): HA 3.795 3.795 4.213 -0.418 RESID 96 (W): C 177.058 177.058 177.596 -0.538 RESID 96 (W): CA 61.633 61.633 61.444 0.189 RESID 96 (W): CB 29.512 29.512 29.472 0.040 RESID 96 (W): H 8.007 8.007 7.687 0.320 RESID 97 (K): N 116.604 116.604 118.469 -1.865 RESID 97 (K): HA 4.090 4.090 4.455 -0.365 RESID 97 (K): C 182.010 182.010 179.575 2.435 RESID 97 (K): CA 59.776 59.776 58.789 0.987 RESID 97 (K): CB 32.208 32.208 32.508 -0.299 RESID 97 (K): H 8.696 8.696 7.766 0.930 RESID 98 (R): N 122.491 122.491 119.640 2.851 RESID 98 (R): HA 4.050 4.050 4.036 0.014 RESID 98 (R): C 177.666 177.666 178.563 -0.897 RESID 98 (R): CA 59.509 59.509 58.460 1.049 RESID 98 (R): CB 30.471 30.471 30.081 0.390 RESID 98 (R): H 8.280 8.280 7.439 0.841 RESID 99 (A): N 119.546 119.546 119.115 0.431 RESID 99 (A): HA 4.276 4.276 3.929 0.347 RESID 99 (A): C 176.800 176.800 177.745 -0.945 RESID 99 (A): CA 52.254 52.254 53.783 -1.529 RESID 99 (A): CB 18.270 18.270 18.924 -0.654 RESID 99 (A): H 7.519 7.519 8.327 -0.808 RESID 100 (G): N 106.339 106.339 103.416 2.923 RESID 100 (G): C 174.232 174.232 173.406 0.826 RESID 100 (G): CA 45.050 45.050 44.551 0.499 RESID 100 (G): H 7.926 7.926 7.534 0.392 RESID 101 (L): N 122.181 122.181 120.456 1.725 RESID 101 (L): HA 4.286 4.286 4.607 -0.321 RESID 101 (L): CA 53.183 53.183 50.826 2.357 RESID 101 (L): CB 37.320 37.320 42.426 -5.106 RESID 101 (L): H 6.976 6.976 7.293 -0.317 RESID 102 (P): HA 4.476 4.476 4.433 0.043 RESID 102 (P): C 177.424 177.424 176.113 1.311 RESID 102 (P): CA 64.014 64.014 62.759 1.255 RESID 102 (P): CB 33.200 33.200 31.949 1.251 RESID 103 (V): N 110.512 110.512 114.741 -4.229 RESID 103 (V): HA 4.643 4.643 4.489 0.154 RESID 103 (V): C 174.297 174.297 174.720 -0.423 RESID 103 (V): CA 59.693 59.693 59.618 0.075 RESID 103 (V): CB 35.980 35.980 33.718 2.262 RESID 103 (V): H 8.073 8.073 8.038 0.035 RESID 104 (A): N 125.898 125.898 124.048 1.850 RESID 104 (A): HA 4.550 4.550 4.858 -0.308 RESID 104 (A): C 176.190 176.190 175.892 0.298 RESID 104 (A): CA 50.699 50.699 51.378 -0.679 RESID 104 (A): CB 19.534 19.534 21.890 -2.356 RESID 104 (A): H 8.996 8.996 8.081 0.915 RESID 105 (V): N 119.534 119.534 122.248 -2.714 RESID 105 (V): HA 4.615 4.615 4.068 0.547 RESID 105 (V): C 175.576 175.576 175.324 0.252 RESID 105 (V): CA 60.234 60.234 61.018 -0.784 RESID 105 (V): CB 34.683 34.683 33.514 1.169 RESID 105 (V): H 8.276 8.276 8.448 -0.172 RESID 106 (N): N 123.346 123.346 122.530 0.816 RESID 106 (N): HA 4.748 4.748 4.415 0.333 RESID 106 (N): C 173.877 173.877 174.322 -0.445 RESID 106 (N): CA 53.465 53.465 52.820 0.645 RESID 106 (N): CB 39.424 39.424 37.982 1.442 RESID 106 (N): H 8.190 8.190 7.909 0.281 N HA C CA CB H RESID 3 (L): 2.785 -0.667 0.043 -0.033 0.596 0.543 RESID 4 (T): 0.198 -0.259 -0.067 1.054 -1.715 -0.633 RESID 5 (T): 5.276 0.716 0.544 -0.054 -0.075 0.145 RESID 6 (I): -0.944 0.475 -0.220 -1.311 0.323 -0.084 RESID 7 (S): 3.470 -0.375 ----- 1.131 0.339 0.786 RESID 8 (P): ----- -0.070 -1.555 1.050 0.792 ----- RESID 9 (H): -1.881 -0.440 0.474 2.172 -0.228 -0.048 RESID 10 (D): 0.782 -0.057 1.222 -0.490 -1.712 -0.993 RESID 11 (A): 2.058 -0.181 -1.229 0.307 0.100 1.189 RESID 12 (Q): -0.759 -0.210 0.178 1.038 0.133 0.437 RESID 13 (E): -0.662 -0.071 -0.594 0.305 -0.322 -0.805 RESID 14 (L): 0.552 -0.294 2.057 0.638 -0.383 0.019 RESID 15 (I): 3.752 0.276 2.272 -0.138 1.197 0.589 RESID 16 (A): 3.649 -0.030 0.369 0.785 -1.066 0.172 RESID 17 (R): -2.604 0.059 -0.630 -1.001 -0.814 -1.177 RESID 18 (G): 2.059 ----- 0.687 0.767 ----- -0.428 RESID 19 (A): 0.304 0.039 -0.926 0.265 -0.311 0.525 RESID 20 (K): -3.577 -0.082 -0.943 -1.434 0.678 -0.400 RESID 21 (L): 0.600 0.503 -1.923 -1.496 1.694 0.264 RESID 22 (I): 6.136 -0.448 -1.008 0.811 -1.887 0.370 RESID 23 (D): 6.005 -1.094 0.755 0.570 -1.026 0.269 RESID 24 (I): -0.757 0.358 5.380 -0.302 -1.372 0.314 RESID 25 (R): 0.986 -0.145 -2.303 0.749 -2.584 0.383 RESID 26 (D): -8.247 -0.214 1.083 0.138 0.241 -0.853 RESID 27 (A): -7.529 -0.119 0.528 0.521 -0.310 -0.058 RESID 28 (D): -2.791 0.014 0.164 -0.524 -0.436 -0.134 RESID 29 (E): -0.096 -0.164 -0.454 0.450 -0.747 -0.345 RESID 30 (Y): -0.816 -0.404 -0.920 0.064 0.778 -0.244 RESID 31 (L): -1.370 0.097 1.039 -0.691 -0.288 -0.648 RESID 32 (R): 1.096 0.108 1.121 1.204 0.507 -0.467 RESID 33 (E): -2.089 0.354 -0.411 0.670 -0.007 0.330 RESID 34 (H): -4.279 0.610 -0.566 0.672 -1.385 -1.070 RESID 35 (I): 8.085 -0.233 ----- 2.473 0.073 1.660 RESID 36 (P): ----- 0.034 1.489 2.505 1.026 ----- RESID 37 (E): -2.712 -0.388 1.772 2.744 -1.386 0.332 RESID 38 (A): 1.280 -0.152 3.124 1.109 -1.039 0.630 RESID 39 (D): 2.795 0.045 -1.024 -0.265 1.867 0.406 RESID 40 (L): -3.349 -0.029 0.901 -0.152 -0.834 -0.450 RESID 41 (A): 0.247 -0.304 ----- 0.375 -0.982 0.388 RESID 42 (P): ----- -0.348 0.879 -0.912 1.581 ----- RESID 43 (L): 0.249 0.000 -1.080 0.514 0.382 -0.360 RESID 44 (S): -3.559 0.021 0.519 0.274 -1.090 0.652 RESID 45 (V): 0.081 0.062 1.060 -0.437 0.057 -1.284 RESID 46 (L): -0.388 -0.175 1.289 -0.557 -0.375 0.352 RESID 47 (E): -2.434 -0.173 -1.301 0.300 0.752 0.717 RESID 48 (Q): 1.203 -0.042 0.249 0.407 0.854 -0.263 RESID 49 (S): -3.663 0.205 -0.370 -0.532 0.379 0.376 RESID 50 (G): 0.177 ----- -1.584 -1.038 ----- -0.004 RESID 51 (L): -2.159 -0.508 ----- 0.570 -0.138 0.828 RESID 52 (P): ----- -0.334 -0.078 0.828 2.122 ----- RESID 53 (A): 0.954 -0.049 1.233 0.681 -0.246 0.329 RESID 54 (K): -5.123 0.061 -2.081 -0.712 -0.300 0.430 RESID 55 (L): -1.359 0.017 -3.108 -2.555 -0.681 -0.719 RESID 56 (R): -0.727 -0.433 -0.055 1.503 -1.430 -1.341 RESID 57 (H): 5.480 0.021 0.804 -0.514 2.924 -0.257 RESID 58 (E): 1.302 -0.416 1.504 3.366 -1.546 -0.866 RESID 59 (Q): -0.178 0.279 -0.728 0.361 1.365 0.369 RESID 60 (I): 0.508 -0.254 -1.047 -0.222 1.670 0.399 RESID 61 (I): 4.858 0.121 0.876 -1.119 -1.640 0.162 RESID 62 (F): -0.025 0.035 1.490 0.986 0.792 0.668 RESID 63 (H): 0.160 0.811 -2.058 -0.745 5.153 0.684 RESID 64 (C): -3.818 0.375 1.607 -0.089 -2.676 -0.527 RESID 65 (Q): 1.937 0.260 -1.163 -0.146 0.474 -0.139 RESID 66 (A): 1.664 0.173 0.445 -1.761 0.407 0.760 RESID 67 (G): 6.077 ----- -0.304 0.224 ----- 1.029 RESID 68 (K): -0.846 0.183 -0.165 -0.054 0.400 -0.468 RESID 69 (R): 9.317 -0.086 2.791 1.040 1.361 0.696 RESID 70 (T): 1.017 -0.358 -0.047 -0.755 0.014 2.099 RESID 71 (S): -3.310 -0.195 1.689 1.290 ----- -0.685 RESID 72 (N): -0.699 0.009 -0.388 -0.268 -0.083 0.644 RESID 73 (N): -2.709 0.527 -1.933 -0.814 0.594 -0.759 RESID 74 (A): 1.618 -0.144 -0.976 1.399 1.202 -1.528 RESID 75 (D): -1.256 -0.242 0.790 0.374 -0.624 -0.046 RESID 76 (K): 1.462 -0.109 -0.005 0.879 0.040 -0.224 RESID 77 (L): -1.300 -0.357 -0.672 -0.338 -0.987 -0.371 RESID 78 (A): -0.370 0.075 1.090 0.339 -0.053 0.534 RESID 79 (A): -1.173 0.054 0.858 0.050 -0.237 -0.131 RESID 80 (I): 0.075 -0.096 0.109 0.839 1.768 0.496 RESID 81 (A): -2.595 0.174 -0.646 -0.536 1.402 -0.235 RESID 82 (A): 2.345 0.399 ----- -0.422 0.597 -0.148 RESID 83 (P): ----- 0.392 -0.597 0.549 2.176 ----- RESID 84 (A): 5.656 -0.154 -0.908 1.807 -0.312 0.708 RESID 85 (E): 2.336 -0.227 0.622 1.398 0.981 -0.050 RESID 86 (I): -1.219 0.312 -0.346 -0.651 0.527 -0.086 RESID 87 (F): -2.321 -0.240 -0.307 -0.953 0.886 0.562 RESID 88 (L): -1.069 0.294 2.080 -1.129 -3.457 -0.117 RESID 89 (L): -3.550 -0.705 0.971 1.673 0.037 0.144 RESID 90 (E): -24.204 -0.286 -1.945 0.149 0.208 1.370 RESID 91 (D): 1.081 -0.071 0.011 0.325 -1.246 0.366 RESID 92 (G): -2.521 ----- -2.100 2.372 ----- 0.089 RESID 93 (I): -0.331 0.051 -0.029 -0.160 0.268 -0.586 RESID 94 (D): 6.191 0.076 2.007 0.704 -1.391 0.587 RESID 95 (G): 3.573 ----- 0.709 0.627 ----- -0.624 RESID 96 (W): 3.092 -0.418 -0.538 0.189 0.040 0.320 RESID 97 (K): -1.865 -0.365 2.435 0.987 -0.299 0.930 RESID 98 (R): 2.851 0.014 -0.897 1.049 0.390 0.841 RESID 99 (A): 0.431 0.347 -0.945 -1.529 -0.654 -0.808 RESID 100 (G): 2.923 ----- 0.826 0.499 ----- 0.392 RESID 101 (L): 1.725 -0.321 ----- 2.357 -5.106 -0.317 RESID 102 (P): ----- 0.043 1.311 1.255 1.251 ----- RESID 103 (V): -4.229 0.154 -0.423 0.075 2.262 0.035 RESID 104 (A): 1.850 -0.308 0.298 -0.679 -2.356 0.915 RESID 105 (V): -2.714 0.547 0.252 -0.784 1.169 -0.172 RESID 106 (N): 0.816 0.333 -0.445 0.645 1.442 0.281 DATA CS_STAT_INFO N RMS: 3.915 ppm Count: 99 Average Difference: -0.010 +/- 3.935 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 111 Average Difference: 0.020 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.314 ppm Count: 99 Average Difference: -0.117 +/- 1.316 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 105 Average Difference: -0.281 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.361 ppm Count: 98 Average Difference: -0.007 +/- 1.368 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 99 Average Difference: -0.079 +/- 0.647 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.104 125.104 121.881 3.223 RESID 2 (A): HA 4.287 4.287 4.490 -0.203 RESID 2 (A): C 176.800 176.800 176.404 0.396 RESID 2 (A): CA 52.429 52.429 51.624 0.805 RESID 2 (A): CB 19.407 19.407 19.147 0.260 RESID 2 (A): H 8.344 8.344 8.051 0.293 RESID 3 (L): N 120.515 120.515 117.731 2.784 RESID 3 (L): HA 4.452 4.452 4.340 0.112 RESID 3 (L): C 176.497 176.497 176.614 -0.117 RESID 3 (L): CA 54.698 54.698 54.952 -0.254 RESID 3 (L): CB 43.203 43.203 41.561 1.642 RESID 3 (L): H 8.070 8.070 7.438 0.632 RESID 4 (T): N 117.803 117.803 118.863 -1.060 RESID 4 (T): HA 4.480 4.480 4.682 -0.202 RESID 4 (T): C 173.872 173.872 173.664 0.208 RESID 4 (T): CA 62.247 62.247 60.998 1.250 RESID 4 (T): CB 70.533 70.533 71.696 -1.163 RESID 4 (T): H 7.954 7.954 8.206 -0.252 RESID 5 (T): N 121.501 121.501 115.996 5.505 RESID 5 (T): HA 5.289 5.289 4.740 0.549 RESID 5 (T): C 174.162 174.162 173.823 0.339 RESID 5 (T): CA 62.102 62.102 62.264 -0.162 RESID 5 (T): CB 69.457 69.457 69.847 -0.390 RESID 5 (T): H 8.640 8.640 8.489 0.151 RESID 6 (I): N 122.023 122.023 122.121 -0.098 RESID 6 (I): HA 4.988 4.988 4.672 0.316 RESID 6 (I): C 173.377 173.377 173.691 -0.314 RESID 6 (I): CA 58.611 58.611 59.679 -1.069 RESID 6 (I): CB 42.821 42.821 42.419 0.402 RESID 6 (I): H 8.977 8.977 9.222 -0.245 RESID 7 (S): N 122.659 122.659 119.269 3.390 RESID 7 (S): HA 4.768 4.768 5.107 -0.339 RESID 7 (S): CA 56.790 56.790 55.649 1.141 RESID 7 (S): CB 63.235 63.235 63.058 0.177 RESID 7 (S): H 9.242 9.242 8.455 0.787 RESID 8 (P): HA 4.207 4.207 4.239 -0.032 RESID 8 (P): C 176.787 176.787 178.331 -1.544 RESID 8 (P): CA 66.443 66.443 65.462 0.981 RESID 8 (P): CB 32.724 32.724 31.700 1.024 RESID 9 (H): N 113.700 113.700 115.245 -1.545 RESID 9 (H): HA 3.990 3.990 4.346 -0.356 RESID 9 (H): C 178.123 178.123 177.605 0.518 RESID 9 (H): CA 60.827 60.827 58.855 1.972 RESID 9 (H): CB 29.552 29.552 29.733 -0.181 RESID 9 (H): H 8.172 8.172 8.035 0.137 RESID 10 (D): N 120.665 120.665 119.922 0.743 RESID 10 (D): HA 4.369 4.369 4.393 -0.024 RESID 10 (D): C 179.100 179.100 177.801 1.299 RESID 10 (D): CA 57.071 57.071 56.949 0.122 RESID 10 (D): CB 39.529 39.529 41.328 -1.799 RESID 10 (D): H 7.706 7.706 8.725 -1.019 RESID 11 (A): N 123.686 123.686 122.305 1.381 RESID 11 (A): HA 3.782 3.782 3.911 -0.129 RESID 11 (A): C 178.260 178.260 179.694 -1.434 RESID 11 (A): CA 55.142 55.142 55.121 0.021 RESID 11 (A): CB 18.293 18.293 18.101 0.192 RESID 11 (A): H 8.896 8.896 7.713 1.183 RESID 12 (Q): N 117.521 117.521 117.664 -0.143 RESID 12 (Q): HA 4.000 4.000 4.249 -0.249 RESID 12 (Q): C 178.499 178.499 178.484 0.015 RESID 12 (Q): CA 60.102 60.102 59.196 0.906 RESID 12 (Q): CB 28.743 28.743 28.633 0.110 RESID 12 (Q): H 8.431 8.431 8.106 0.325 RESID 13 (E): N 118.578 118.578 119.613 -1.035 RESID 13 (E): HA 4.059 4.059 4.113 -0.054 RESID 13 (E): C 178.352 178.352 179.651 -1.299 RESID 13 (E): CA 59.079 59.079 59.095 -0.016 RESID 13 (E): CB 29.213 29.213 29.580 -0.367 RESID 13 (E): H 7.234 7.234 8.013 -0.779 RESID 14 (L): N 119.848 119.848 120.809 -0.961 RESID 14 (L): HA 3.891 3.891 3.971 -0.080 RESID 14 (L): C 180.773 180.773 178.875 1.898 RESID 14 (L): CA 57.958 57.958 57.771 0.187 RESID 14 (L): CB 41.715 41.715 41.614 0.101 RESID 14 (L): H 7.582 7.582 8.368 -0.786 RESID 15 (I): N 122.392 122.392 117.564 4.828 RESID 15 (I): HA 3.924 3.924 3.644 0.280 RESID 15 (I): C 180.109 180.109 177.668 2.441 RESID 15 (I): CA 64.663 64.663 64.626 0.037 RESID 15 (I): CB 38.900 38.900 37.693 1.207 RESID 15 (I): H 8.772 8.772 8.130 0.642 RESID 16 (A): N 123.856 123.856 120.329 3.527 RESID 16 (A): HA 4.183 4.183 4.222 -0.039 RESID 16 (A): C 179.100 179.100 178.811 0.289 RESID 16 (A): CA 54.806 54.806 54.113 0.693 RESID 16 (A): CB 17.646 17.646 18.693 -1.047 RESID 16 (A): H 7.808 7.808 7.468 0.340 RESID 17 (R): N 115.329 115.329 117.852 -2.523 RESID 17 (R): HA 4.404 4.404 4.334 0.070 RESID 17 (R): C 176.446 176.446 176.908 -0.462 RESID 17 (R): CA 56.015 56.015 56.689 -0.674 RESID 17 (R): CB 30.676 30.676 31.366 -0.690 RESID 17 (R): H 7.280 7.280 8.430 -1.150 RESID 18 (G): N 107.395 107.395 105.892 1.503 RESID 18 (G): C 174.072 174.072 173.609 0.463 RESID 18 (G): CA 45.218 45.218 44.437 0.781 RESID 18 (G): H 7.795 7.795 8.143 -0.348 RESID 19 (A): N 123.197 123.197 122.626 0.571 RESID 19 (A): HA 4.217 4.217 4.062 0.155 RESID 19 (A): C 176.261 176.261 177.228 -0.967 RESID 19 (A): CA 52.674 52.674 52.493 0.181 RESID 19 (A): CB 19.411 19.411 19.654 -0.243 RESID 19 (A): H 7.980 7.980 7.389 0.591 RESID 20 (K): N 118.629 118.629 121.825 -3.196 RESID 20 (K): HA 4.308 4.308 4.377 -0.069 RESID 20 (K): C 173.981 173.981 174.972 -0.991 RESID 20 (K): CA 53.820 53.820 55.175 -1.355 RESID 20 (K): CB 33.571 33.571 32.831 0.740 RESID 20 (K): H 7.589 7.589 7.964 -0.375 RESID 21 (L): N 126.686 126.686 126.082 0.604 RESID 21 (L): HA 5.154 5.154 4.794 0.360 RESID 21 (L): C 174.076 174.076 175.569 -1.493 RESID 21 (L): CA 53.262 53.262 54.330 -1.068 RESID 21 (L): CB 44.350 44.350 43.617 0.733 RESID 21 (L): H 8.812 8.812 8.435 0.377 RESID 22 (I): N 127.566 127.566 121.110 6.456 RESID 22 (I): HA 4.678 4.678 4.691 -0.013 RESID 22 (I): C 173.136 173.136 173.799 -0.663 RESID 22 (I): CA 60.160 60.160 59.373 0.787 RESID 22 (I): CB 39.842 39.842 41.464 -1.622 RESID 22 (I): H 9.416 9.416 8.806 0.610 RESID 23 (D): N 129.217 129.217 122.453 6.764 RESID 23 (D): HA 3.806 3.806 5.030 -1.224 RESID 23 (D): C 176.042 176.042 175.813 0.229 RESID 23 (D): CA 52.005 52.005 51.117 0.888 RESID 23 (D): CB 42.984 42.984 43.368 -0.384 RESID 23 (D): H 8.619 8.619 8.363 0.256 RESID 24 (I): N 115.522 115.522 119.999 -4.477 RESID 24 (I): HA 5.255 5.255 4.781 0.474 RESID 24 (I): C 178.920 178.920 176.824 2.096 RESID 24 (I): CA 60.188 60.188 61.393 -1.205 RESID 24 (I): CB 38.015 38.015 39.442 -1.427 RESID 24 (I): H 7.877 7.877 7.464 0.413 RESID 25 (R): N 124.317 124.317 121.601 2.716 RESID 25 (R): HA 4.170 4.170 3.886 0.284 RESID 25 (R): C 171.756 171.756 174.832 -3.076 RESID 25 (R): CA 56.547 56.547 57.670 -1.123 RESID 25 (R): CB 30.897 30.897 28.979 1.918 RESID 25 (R): H 8.235 8.235 8.320 -0.085 RESID 26 (D): N 112.059 112.059 120.262 -8.203 RESID 26 (D): HA 4.609 4.609 4.900 -0.291 RESID 26 (D): C 177.934 177.934 176.626 1.308 RESID 26 (D): CA 54.398 54.398 52.760 1.638 RESID 26 (D): CB 42.029 42.029 42.061 -0.032 RESID 26 (D): H 7.730 7.730 8.387 -0.657 RESID 27 (A): N 121.435 121.435 128.432 -6.997 RESID 27 (A): HA 3.959 3.959 3.918 0.041 RESID 27 (A): C 179.388 179.388 178.763 0.625 RESID 27 (A): CA 55.829 55.829 55.932 -0.103 RESID 27 (A): CB 18.572 18.572 18.103 0.469 RESID 27 (A): H 8.797 8.797 8.931 -0.134 RESID 28 (D): N 114.759 114.759 117.775 -3.016 RESID 28 (D): HA 4.314 4.314 4.346 -0.032 RESID 28 (D): C 178.738 178.738 179.151 -0.413 RESID 28 (D): CA 56.997 56.997 57.554 -0.557 RESID 28 (D): CB 39.811 39.811 40.245 -0.434 RESID 28 (D): H 8.755 8.755 8.749 0.006 RESID 29 (E): N 119.562 119.562 117.473 2.089 RESID 29 (E): HA 4.116 4.116 4.278 -0.162 RESID 29 (E): C 178.473 178.473 177.878 0.595 RESID 29 (E): CA 58.928 58.928 57.713 1.215 RESID 29 (E): CB 29.395 29.395 30.106 -0.711 RESID 29 (E): H 7.446 7.446 8.854 -1.408 RESID 30 (Y): N 120.494 120.494 120.262 0.232 RESID 30 (Y): HA 4.092 4.092 4.645 -0.553 RESID 30 (Y): C 176.988 176.988 177.473 -0.485 RESID 30 (Y): CA 60.931 60.931 60.068 0.863 RESID 30 (Y): CB 39.534 39.534 39.371 0.163 RESID 30 (Y): H 7.545 7.545 7.944 -0.399 RESID 31 (L): N 118.227 118.227 120.033 -1.806 RESID 31 (L): HA 3.916 3.916 3.911 0.005 RESID 31 (L): C 178.824 178.824 178.307 0.517 RESID 31 (L): CA 57.444 57.444 58.294 -0.850 RESID 31 (L): CB 41.941 41.941 42.175 -0.234 RESID 31 (L): H 8.235 8.235 9.022 -0.787 RESID 32 (R): N 117.334 117.334 115.984 1.350 RESID 32 (R): HA 4.112 4.112 4.166 -0.054 RESID 32 (R): C 177.008 177.008 175.801 1.207 RESID 32 (R): CA 59.366 59.366 57.679 1.687 RESID 32 (R): CB 30.938 30.938 30.860 0.078 RESID 32 (R): H 7.133 7.133 7.857 -0.724 RESID 33 (E): N 117.282 117.282 118.138 -0.856 RESID 33 (E): HA 4.893 4.893 4.492 0.401 RESID 33 (E): C 173.503 173.503 173.734 -0.231 RESID 33 (E): CA 56.291 56.291 56.163 0.129 RESID 33 (E): CB 32.248 32.248 32.823 -0.575 RESID 33 (E): H 7.521 7.521 7.305 0.216 RESID 34 (H): N 117.828 117.828 120.423 -2.595 RESID 34 (H): HA 4.627 4.627 3.696 0.931 RESID 34 (H): C 171.950 171.950 172.611 -0.661 RESID 34 (H): CA 54.304 54.304 53.661 0.643 RESID 34 (H): CB 30.712 30.712 32.638 -1.926 RESID 34 (H): H 8.354 8.354 9.010 -0.656 RESID 35 (I): N 126.965 126.965 121.708 5.257 RESID 35 (I): HA 3.973 3.973 4.292 -0.319 RESID 35 (I): CA 60.500 60.500 58.436 2.064 RESID 35 (I): CB 38.822 38.822 38.179 0.643 RESID 35 (I): H 10.032 10.032 8.688 1.344 RESID 36 (P): HA 4.033 4.033 4.563 -0.530 RESID 36 (P): C 177.308 177.308 176.031 1.277 RESID 36 (P): CA 66.191 66.191 63.336 2.855 RESID 36 (P): CB 31.701 31.701 31.623 0.078 RESID 37 (E): N 113.735 113.735 117.898 -4.163 RESID 37 (E): HA 4.083 4.083 4.521 -0.438 RESID 37 (E): C 176.274 176.274 174.432 1.842 RESID 37 (E): CA 58.285 58.285 56.111 2.174 RESID 37 (E): CB 28.895 28.895 30.028 -1.133 RESID 37 (E): H 8.625 8.625 8.286 0.339 RESID 38 (A): N 122.325 122.325 120.544 1.781 RESID 38 (A): HA 4.484 4.484 4.703 -0.219 RESID 38 (A): C 178.043 178.043 175.338 2.705 RESID 38 (A): CA 52.385 52.385 51.584 0.801 RESID 38 (A): CB 21.151 21.151 21.687 -0.536 RESID 38 (A): H 8.160 8.160 7.355 0.805 RESID 39 (D): N 123.726 123.726 119.986 3.740 RESID 39 (D): HA 4.856 4.856 4.821 0.035 RESID 39 (D): C 174.077 174.077 175.004 -0.927 RESID 39 (D): CA 53.498 53.498 53.364 0.134 RESID 39 (D): CB 45.176 45.176 43.450 1.726 RESID 39 (D): H 9.095 9.095 8.475 0.620 RESID 40 (L): N 123.111 123.111 121.803 1.308 RESID 40 (L): HA 4.339 4.339 4.644 -0.305 RESID 40 (L): C 176.159 176.159 175.396 0.763 RESID 40 (L): CA 54.766 54.766 53.793 0.973 RESID 40 (L): CB 41.988 41.988 44.107 -2.119 RESID 40 (L): H 8.199 8.199 8.198 0.001 RESID 41 (A): N 130.678 130.678 129.688 0.990 RESID 41 (A): HA 4.430 4.430 4.662 -0.232 RESID 41 (A): CA 49.844 49.844 50.518 -0.674 RESID 41 (A): CB 18.765 18.765 20.067 -1.302 RESID 41 (A): H 8.705 8.705 9.059 -0.354 RESID 42 (P): HA 4.133 4.133 4.465 -0.332 RESID 42 (P): C 178.946 178.946 177.884 1.062 RESID 42 (P): CA 62.119 62.119 62.896 -0.777 RESID 42 (P): CB 33.383 33.383 32.196 1.187 RESID 43 (L): N 124.604 124.604 120.442 4.162 RESID 43 (L): HA 3.881 3.881 4.199 -0.318 RESID 43 (L): C 176.869 176.869 178.353 -1.484 RESID 43 (L): CA 58.639 58.639 57.834 0.805 RESID 43 (L): CB 41.848 41.848 41.619 0.229 RESID 43 (L): H 8.330 8.330 8.603 -0.273 RESID 44 (S): N 110.167 110.167 115.153 -4.986 RESID 44 (S): HA 4.147 4.147 4.201 -0.054 RESID 44 (S): C 177.107 177.107 176.087 1.020 RESID 44 (S): CA 61.043 61.043 61.142 -0.098 RESID 44 (S): CB 61.765 61.765 63.126 -1.361 RESID 44 (S): H 8.553 8.553 8.340 0.213 RESID 45 (V): N 123.549 123.549 119.490 4.059 RESID 45 (V): HA 3.825 3.825 4.036 -0.211 RESID 45 (V): C 178.328 178.328 177.017 1.311 RESID 45 (V): CA 65.576 65.576 63.948 1.628 RESID 45 (V): CB 31.889 31.889 31.520 0.369 RESID 45 (V): H 7.181 7.181 7.431 -0.250 RESID 46 (L): N 120.336 120.336 121.522 -1.186 RESID 46 (L): HA 3.826 3.826 4.003 -0.177 RESID 46 (L): C 179.996 179.996 178.329 1.667 RESID 46 (L): CA 57.602 57.602 58.532 -0.930 RESID 46 (L): CB 41.691 41.691 41.829 -0.138 RESID 46 (L): H 8.040 8.040 8.131 -0.091 RESID 47 (E): N 115.713 115.713 118.364 -2.651 RESID 47 (E): HA 3.820 3.820 3.968 -0.148 RESID 47 (E): C 177.029 177.029 178.331 -1.302 RESID 47 (E): CA 59.317 59.317 59.214 0.103 RESID 47 (E): CB 30.526 30.526 29.540 0.986 RESID 47 (E): H 8.567 8.567 7.664 0.903 RESID 48 (Q): N 116.740 116.740 116.972 -0.232 RESID 48 (Q): HA 4.281 4.281 4.188 0.093 RESID 48 (Q): C 177.605 177.605 177.949 -0.344 RESID 48 (Q): CA 57.827 57.827 57.212 0.615 RESID 48 (Q): CB 29.985 29.985 28.981 1.004 RESID 48 (Q): H 7.472 7.472 7.705 -0.233 RESID 49 (S): N 111.004 111.004 114.974 -3.970 RESID 49 (S): HA 4.648 4.648 4.336 0.312 RESID 49 (S): C 174.859 174.859 175.057 -0.198 RESID 49 (S): CA 58.406 58.406 59.650 -1.244 RESID 49 (S): CB 64.758 64.758 64.936 -0.178 RESID 49 (S): H 8.657 8.657 8.139 0.518 RESID 50 (G): N 110.839 110.839 110.611 0.228 RESID 50 (G): C 172.398 172.398 173.024 -0.626 RESID 50 (G): CA 44.444 44.444 44.887 -0.443 RESID 50 (G): H 7.846 7.846 7.895 -0.049 RESID 51 (L): N 121.009 121.009 123.619 -2.610 RESID 51 (L): HA 4.244 4.244 4.849 -0.605 RESID 51 (L): CA 52.593 52.593 51.299 1.294 RESID 51 (L): CB 43.381 43.381 43.220 0.161 RESID 51 (L): H 8.647 8.647 8.043 0.604 RESID 52 (P): HA 4.349 4.349 4.448 -0.099 RESID 52 (P): C 177.247 177.247 177.018 0.229 RESID 52 (P): CA 62.980 62.980 63.023 -0.043 RESID 52 (P): CB 32.423 32.423 30.071 2.352 RESID 53 (A): N 126.595 126.595 126.845 -0.250 RESID 53 (A): HA 3.870 3.870 4.014 -0.144 RESID 53 (A): C 180.484 180.484 179.236 1.248 RESID 53 (A): CA 55.829 55.829 55.103 0.726 RESID 53 (A): CB 18.248 18.248 18.740 -0.492 RESID 53 (A): H 8.643 8.643 8.757 -0.114 RESID 54 (K): N 113.898 113.898 118.358 -4.460 RESID 54 (K): HA 4.167 4.167 4.078 0.089 RESID 54 (K): C 176.704 176.704 178.333 -1.629 RESID 54 (K): CA 57.893 57.893 58.727 -0.834 RESID 54 (K): CB 31.892 31.892 31.929 -0.037 RESID 54 (K): H 8.442 8.442 8.417 0.025 RESID 55 (L): N 117.932 117.932 119.117 -1.185 RESID 55 (L): HA 4.308 4.308 4.284 0.024 RESID 55 (L): C 174.589 174.589 178.118 -3.529 RESID 55 (L): CA 54.003 54.003 56.749 -2.747 RESID 55 (L): CB 41.649 41.649 42.353 -0.704 RESID 55 (L): H 7.805 7.805 7.950 -0.145 RESID 56 (R): N 116.873 116.873 117.389 -0.516 RESID 56 (R): HA 4.006 4.006 4.428 -0.422 RESID 56 (R): C 175.542 175.542 175.793 -0.251 RESID 56 (R): CA 57.428 57.428 56.218 1.210 RESID 56 (R): CB 29.651 29.651 30.404 -0.753 RESID 56 (R): H 6.971 6.971 8.191 -1.220 RESID 57 (H): N 122.622 122.622 115.921 6.701 RESID 57 (H): HA 4.596 4.596 4.580 0.016 RESID 57 (H): C 173.855 173.855 172.828 1.027 RESID 57 (H): CA 55.780 55.780 56.515 -0.735 RESID 57 (H): CB 33.878 33.878 30.934 2.944 RESID 57 (H): H 7.281 7.281 7.524 -0.243 RESID 58 (E): N 120.479 120.479 119.326 1.153 RESID 58 (E): HA 4.052 4.052 4.507 -0.455 RESID 58 (E): C 176.762 176.762 175.218 1.544 RESID 58 (E): CA 59.634 59.634 56.769 2.865 RESID 58 (E): CB 29.931 29.931 31.839 -1.908 RESID 58 (E): H 7.626 7.626 8.956 -1.330 RESID 59 (Q): N 118.110 118.110 118.517 -0.407 RESID 59 (Q): HA 5.479 5.479 5.434 0.045 RESID 59 (Q): C 174.322 174.322 175.013 -0.691 RESID 59 (Q): CA 55.486 55.486 55.120 0.366 RESID 59 (Q): CB 33.151 33.151 31.416 1.734 RESID 59 (Q): H 8.560 8.560 8.160 0.400 RESID 60 (I): N 122.789 122.789 122.508 0.281 RESID 60 (I): HA 4.531 4.531 4.874 -0.343 RESID 60 (I): C 173.352 173.352 174.469 -1.117 RESID 60 (I): CA 59.794 59.794 60.360 -0.566 RESID 60 (I): CB 43.188 43.188 42.262 0.926 RESID 60 (I): H 8.735 8.735 8.147 0.588 RESID 61 (I): N 125.871 125.871 120.130 5.741 RESID 61 (I): HA 5.002 5.002 5.055 -0.053 RESID 61 (I): C 175.195 175.195 174.410 0.785 RESID 61 (I): CA 58.419 58.419 59.883 -1.464 RESID 61 (I): CB 40.270 40.270 41.859 -1.589 RESID 61 (I): H 9.057 9.057 9.048 0.009 RESID 62 (F): N 123.742 123.742 123.238 0.504 RESID 62 (F): HA 5.810 5.810 5.817 -0.007 RESID 62 (F): C 176.135 176.135 174.729 1.406 RESID 62 (F): CA 56.960 56.960 56.021 0.939 RESID 62 (F): CB 43.352 43.352 43.131 0.221 RESID 62 (F): H 8.977 8.977 8.390 0.587 RESID 63 (H): N 116.939 116.939 116.477 0.462 RESID 63 (H): HA 5.979 5.979 5.036 0.943 RESID 63 (H): C 171.108 171.108 172.740 -1.632 RESID 63 (H): CA 54.115 54.115 55.458 -1.343 RESID 63 (H): CB 36.861 36.861 32.526 4.335 RESID 63 (H): H 9.298 9.298 8.476 0.822 RESID 64 (C): N 119.251 119.251 121.796 -2.545 RESID 64 (C): HA 5.044 5.044 5.157 -0.113 RESID 64 (C): C 177.438 177.438 175.836 1.602 RESID 64 (C): CA 56.886 56.886 56.491 0.395 RESID 64 (C): CB 29.425 29.425 31.950 -2.525 RESID 64 (C): H 8.156 8.156 8.662 -0.506 RESID 65 (Q): N 125.627 125.627 124.730 0.897 RESID 65 (Q): HA 4.220 4.220 3.959 0.261 RESID 65 (Q): C 174.440 174.440 176.022 -1.582 RESID 65 (Q): CA 59.788 59.788 59.997 -0.209 RESID 65 (Q): CB 29.370 29.370 28.450 0.921 RESID 65 (Q): H 8.937 8.937 9.016 -0.079 RESID 66 (A): N 118.880 118.880 115.661 3.219 RESID 66 (A): HA 5.115 5.115 4.823 0.292 RESID 66 (A): C 177.625 177.625 176.791 0.834 RESID 66 (A): CA 50.744 50.744 51.820 -1.076 RESID 66 (A): CB 20.658 20.658 20.813 -0.155 RESID 66 (A): H 9.024 9.024 7.565 1.459 RESID 67 (G): N 112.878 112.878 105.365 7.513 RESID 67 (G): C 174.810 174.810 175.560 -0.750 RESID 67 (G): CA 45.642 45.642 46.224 -0.582 RESID 67 (G): H 8.845 8.845 7.604 1.241 RESID 68 (K): N 120.133 120.133 122.443 -2.310 RESID 68 (K): HA 4.158 4.158 3.880 0.278 RESID 68 (K): C 177.939 177.939 178.449 -0.510 RESID 68 (K): CA 58.811 58.811 59.067 -0.256 RESID 68 (K): CB 32.796 32.796 31.520 1.276 RESID 68 (K): H 7.936 7.936 8.468 -0.532 RESID 69 (R): N 125.804 125.804 119.425 6.379 RESID 69 (R): HA 4.217 4.217 4.040 0.177 RESID 69 (R): C 180.944 180.944 178.541 2.403 RESID 69 (R): CA 60.010 60.010 59.450 0.560 RESID 69 (R): CB 30.974 30.974 29.784 1.190 RESID 69 (R): H 8.981 8.981 8.467 0.514 RESID 70 (T): N 116.681 116.681 115.795 0.886 RESID 70 (T): HA 3.607 3.607 4.019 -0.412 RESID 70 (T): C 176.434 176.434 176.944 -0.510 RESID 70 (T): CA 65.914 65.914 66.467 -0.553 RESID 70 (T): CB 68.169 68.169 68.194 -0.025 RESID 70 (T): H 10.382 10.382 8.071 2.311 RESID 71 (S): N 113.046 113.046 116.399 -3.353 RESID 71 (S): HA 3.993 3.993 4.227 -0.234 RESID 71 (S): C 177.594 177.594 175.938 1.656 RESID 71 (S): CA 62.500 62.500 61.257 1.243 RESID 71 (S): H 7.346 7.346 8.388 -1.042 RESID 72 (N): N 117.540 117.540 120.279 -2.739 RESID 72 (N): HA 4.598 4.598 4.685 -0.087 RESID 72 (N): C 175.595 175.595 177.660 -2.065 RESID 72 (N): CA 55.147 55.147 55.505 -0.359 RESID 72 (N): CB 38.821 38.821 39.301 -0.480 RESID 72 (N): H 8.078 8.078 7.728 0.350 RESID 73 (N): N 114.869 114.869 119.000 -4.131 RESID 73 (N): HA 5.159 5.159 4.648 0.511 RESID 73 (N): C 174.375 174.375 176.533 -2.158 RESID 73 (N): CA 52.976 52.976 54.409 -1.433 RESID 73 (N): CB 39.862 39.862 38.946 0.916 RESID 73 (N): H 7.290 7.290 8.645 -1.355 RESID 74 (A): N 124.647 124.647 122.219 2.428 RESID 74 (A): HA 3.721 3.721 3.783 -0.062 RESID 74 (A): C 177.908 177.908 178.559 -0.651 RESID 74 (A): CA 57.085 57.085 55.015 2.070 RESID 74 (A): CB 19.427 19.427 18.351 1.076 RESID 74 (A): H 7.105 7.105 8.163 -1.058 RESID 75 (D): N 114.917 114.917 117.019 -2.102 RESID 75 (D): HA 4.250 4.250 4.434 -0.184 RESID 75 (D): C 179.100 179.100 178.218 0.882 RESID 75 (D): CA 57.236 57.236 56.855 0.381 RESID 75 (D): CB 39.783 39.783 40.913 -1.130 RESID 75 (D): H 8.403 8.403 7.794 0.609 RESID 76 (K): N 121.888 121.888 118.591 3.297 RESID 76 (K): HA 4.053 4.053 4.122 -0.069 RESID 76 (K): C 178.832 178.832 178.848 -0.016 RESID 76 (K): CA 58.864 58.864 58.102 0.762 RESID 76 (K): CB 32.423 32.423 32.536 -0.113 RESID 76 (K): H 7.652 7.652 7.876 -0.224 RESID 77 (L): N 118.644 118.644 120.607 -1.963 RESID 77 (L): HA 3.557 3.557 3.878 -0.321 RESID 77 (L): C 178.068 178.068 178.393 -0.325 RESID 77 (L): CA 57.692 57.692 57.640 0.052 RESID 77 (L): CB 40.077 40.077 41.283 -1.206 RESID 77 (L): H 8.146 8.146 7.678 0.468 RESID 78 (A): N 119.668 119.668 119.998 -0.330 RESID 78 (A): HA 3.990 3.990 3.835 0.155 RESID 78 (A): C 179.542 179.542 177.936 1.606 RESID 78 (A): CA 54.937 54.937 54.558 0.379 RESID 78 (A): CB 18.080 18.080 18.294 -0.214 RESID 78 (A): H 8.136 8.136 7.838 0.298 RESID 79 (A): N 118.918 118.918 119.319 -0.401 RESID 79 (A): HA 4.139 4.139 4.152 -0.013 RESID 79 (A): C 180.800 180.800 179.960 0.840 RESID 79 (A): CA 54.571 54.571 54.126 0.445 RESID 79 (A): CB 18.268 18.268 18.712 -0.444 RESID 79 (A): H 7.319 7.319 7.616 -0.297 RESID 80 (I): N 118.438 118.438 118.936 -0.498 RESID 80 (I): HA 3.801 3.801 3.854 -0.053 RESID 80 (I): C 177.302 177.302 176.973 0.329 RESID 80 (I): CA 64.252 64.252 63.338 0.914 RESID 80 (I): CB 39.115 39.115 37.885 1.230 RESID 80 (I): H 8.227 8.227 7.627 0.600 RESID 81 (A): N 117.917 117.917 119.097 -1.180 RESID 81 (A): HA 4.466 4.466 4.365 0.101 RESID 81 (A): C 176.153 176.153 176.692 -0.539 RESID 81 (A): CA 51.404 51.404 51.396 0.008 RESID 81 (A): CB 20.200 20.200 18.974 1.226 RESID 81 (A): H 7.913 7.913 8.126 -0.213 RESID 82 (A): N 124.086 124.086 121.590 2.496 RESID 82 (A): HA 4.457 4.457 4.043 0.414 RESID 82 (A): CA 52.276 52.276 52.681 -0.405 RESID 82 (A): CB 17.243 17.243 16.398 0.845 RESID 82 (A): H 7.223 7.223 7.217 0.006 RESID 83 (P): HA 4.692 4.692 4.256 0.436 RESID 83 (P): C 175.169 175.169 176.066 -0.897 RESID 83 (P): CA 63.767 63.767 63.646 0.121 RESID 83 (P): CB 32.624 32.624 31.240 1.384 RESID 84 (A): N 127.741 127.741 122.460 5.281 RESID 84 (A): HA 4.138 4.138 4.218 -0.080 RESID 84 (A): C 176.494 176.494 177.444 -0.950 RESID 84 (A): CA 53.432 53.432 52.504 0.928 RESID 84 (A): CB 19.719 19.719 19.514 0.205 RESID 84 (A): H 8.528 8.528 7.320 1.208 RESID 85 (E): N 121.634 121.634 118.979 2.655 RESID 85 (E): HA 4.228 4.228 4.616 -0.388 RESID 85 (E): C 175.094 175.094 174.932 0.162 RESID 85 (E): CA 56.444 56.444 54.910 1.534 RESID 85 (E): CB 30.803 30.803 29.033 1.770 RESID 85 (E): H 8.166 8.166 8.331 -0.165 RESID 86 (I): N 122.543 122.543 120.075 2.468 RESID 86 (I): HA 5.269 5.269 5.220 0.049 RESID 86 (I): C 174.463 174.463 174.741 -0.278 RESID 86 (I): CA 59.329 59.329 59.879 -0.550 RESID 86 (I): CB 40.546 40.546 40.523 0.023 RESID 86 (I): H 7.925 7.925 8.010 -0.085 RESID 87 (F): N 122.457 122.457 123.379 -0.922 RESID 87 (F): HA 5.428 5.428 5.774 -0.346 RESID 87 (F): C 174.450 174.450 174.771 -0.321 RESID 87 (F): CA 55.029 55.029 56.368 -1.339 RESID 87 (F): CB 43.626 43.626 43.666 -0.040 RESID 87 (F): H 9.050 9.050 8.574 0.476 RESID 88 (L): N 119.959 119.959 120.841 -0.882 RESID 88 (L): HA 5.358 5.358 4.907 0.451 RESID 88 (L): C 176.627 176.627 174.611 2.016 RESID 88 (L): CA 52.654 52.654 54.205 -1.551 RESID 88 (L): CB 43.094 43.094 47.008 -3.913 RESID 88 (L): H 8.824 8.824 9.083 -0.259 RESID 89 (L): N 124.096 124.096 127.600 -3.504 RESID 89 (L): HA 4.432 4.432 4.837 -0.405 RESID 89 (L): C 176.693 176.693 175.544 1.149 RESID 89 (L): CA 55.385 55.385 54.151 1.234 RESID 89 (L): CB 43.537 43.537 43.174 0.363 RESID 89 (L): H 8.293 8.293 8.253 0.040 RESID 90 (E): N 102.942 102.942 127.537 -24.595 RESID 90 (E): HA 3.895 3.895 4.181 -0.286 RESID 90 (E): C 175.199 175.199 177.171 -1.972 RESID 90 (E): CA 58.586 58.586 58.127 0.459 RESID 90 (E): CB 30.831 30.831 30.519 0.312 RESID 90 (E): H 9.394 9.394 8.183 1.211 RESID 91 (D): N 120.515 120.515 121.550 -1.035 RESID 91 (D): HA 4.184 4.184 4.349 -0.165 RESID 91 (D): C 176.159 176.159 175.910 0.249 RESID 91 (D): CA 55.814 55.814 56.254 -0.440 RESID 91 (D): CB 39.033 39.033 40.710 -1.677 RESID 91 (D): H 9.210 9.210 8.902 0.308 RESID 92 (G): N 104.313 104.313 105.322 -1.009 RESID 92 (G): C 172.980 172.980 175.074 -2.094 RESID 92 (G): CA 46.946 46.946 44.479 2.467 RESID 92 (G): H 7.902 7.902 7.539 0.363 RESID 93 (I): N 121.445 121.445 122.097 -0.652 RESID 93 (I): HA 3.902 3.902 3.754 0.148 RESID 93 (I): C 176.528 176.528 176.421 0.107 RESID 93 (I): CA 63.908 63.908 63.819 0.089 RESID 93 (I): CB 38.416 38.416 37.978 0.438 RESID 93 (I): H 8.129 8.129 8.527 -0.398 RESID 94 (D): N 126.304 126.304 120.283 6.021 RESID 94 (D): HA 4.436 4.436 4.384 0.052 RESID 94 (D): C 180.174 180.174 178.525 1.649 RESID 94 (D): CA 58.351 58.351 57.188 1.163 RESID 94 (D): CB 39.223 39.223 40.556 -1.333 RESID 94 (D): H 9.161 9.161 7.874 1.287 RESID 95 (G): N 110.690 110.690 106.936 3.754 RESID 95 (G): C 176.108 176.108 175.666 0.442 RESID 95 (G): CA 46.873 46.873 46.410 0.464 RESID 95 (G): H 8.080 8.080 8.636 -0.556 RESID 96 (W): N 126.965 126.965 123.224 3.741 RESID 96 (W): HA 3.795 3.795 4.321 -0.526 RESID 96 (W): C 177.058 177.058 177.650 -0.592 RESID 96 (W): CA 61.633 61.633 61.456 0.177 RESID 96 (W): CB 29.512 29.512 29.613 -0.101 RESID 96 (W): H 8.007 8.007 7.499 0.508 RESID 97 (K): N 116.604 116.604 118.823 -2.219 RESID 97 (K): HA 4.090 4.090 4.131 -0.041 RESID 97 (K): C 182.010 182.010 179.738 2.272 RESID 97 (K): CA 59.776 59.776 59.263 0.513 RESID 97 (K): CB 32.208 32.208 32.421 -0.213 RESID 97 (K): H 8.696 8.696 7.956 0.740 RESID 98 (R): N 122.491 122.491 119.508 2.983 RESID 98 (R): HA 4.050 4.050 4.119 -0.069 RESID 98 (R): C 177.666 177.666 177.764 -0.098 RESID 98 (R): CA 59.509 59.509 58.079 1.430 RESID 98 (R): CB 30.471 30.471 30.257 0.214 RESID 98 (R): H 8.280 8.280 7.468 0.812 RESID 99 (A): N 119.546 119.546 118.298 1.248 RESID 99 (A): HA 4.276 4.276 4.012 0.264 RESID 99 (A): C 176.800 176.800 177.842 -1.042 RESID 99 (A): CA 52.254 52.254 52.796 -0.542 RESID 99 (A): CB 18.270 18.270 18.932 -0.662 RESID 99 (A): H 7.519 7.519 7.826 -0.307 RESID 100 (G): N 106.339 106.339 104.805 1.534 RESID 100 (G): C 174.232 174.232 173.933 0.299 RESID 100 (G): CA 45.050 45.050 44.773 0.277 RESID 100 (G): H 7.926 7.926 7.370 0.556 RESID 101 (L): N 122.181 122.181 120.709 1.472 RESID 101 (L): HA 4.286 4.286 4.467 -0.181 RESID 101 (L): CA 53.183 53.183 51.274 1.909 RESID 101 (L): CB 37.320 37.320 41.921 -4.601 RESID 101 (L): H 6.976 6.976 7.288 -0.312 RESID 102 (P): HA 4.476 4.476 4.305 0.171 RESID 102 (P): C 177.424 177.424 176.229 1.195 RESID 102 (P): CA 64.014 64.014 63.133 0.881 RESID 102 (P): CB 33.200 33.200 32.001 1.199 RESID 103 (V): N 110.512 110.512 114.355 -3.843 RESID 103 (V): HA 4.643 4.643 4.275 0.368 RESID 103 (V): C 174.297 174.297 174.631 -0.334 RESID 103 (V): CA 59.693 59.693 59.907 -0.214 RESID 103 (V): CB 35.980 35.980 33.686 2.294 RESID 103 (V): H 8.073 8.073 7.882 0.191 RESID 104 (A): N 125.898 125.898 123.927 1.971 RESID 104 (A): HA 4.550 4.550 4.654 -0.104 RESID 104 (A): C 176.190 176.190 175.403 0.787 RESID 104 (A): CA 50.699 50.699 50.566 0.133 RESID 104 (A): CB 19.534 19.534 20.803 -1.270 RESID 104 (A): H 8.996 8.996 7.964 1.032 RESID 105 (V): N 119.534 119.534 123.326 -3.792 RESID 105 (V): HA 4.615 4.615 4.084 0.531 RESID 105 (V): C 175.576 175.576 175.065 0.511 RESID 105 (V): CA 60.234 60.234 61.904 -1.670 RESID 105 (V): CB 34.683 34.683 32.897 1.786 RESID 105 (V): H 8.276 8.276 8.485 -0.209 RESID 106 (N): N 123.346 123.346 126.744 -3.398 RESID 106 (N): HA 4.748 4.748 4.716 0.032 RESID 106 (N): C 173.877 173.877 174.934 -1.057 RESID 106 (N): CA 53.465 53.465 52.178 1.287 RESID 106 (N): CB 39.424 39.424 38.725 0.699 RESID 106 (N): H 8.190 8.190 8.386 -0.196 N HA C CA CB H RESID 3 (L): 2.784 0.112 -0.117 -0.254 1.642 0.632 RESID 4 (T): -1.060 -0.202 0.208 1.250 -1.163 -0.252 RESID 5 (T): 5.505 0.549 0.339 -0.162 -0.390 0.151 RESID 6 (I): -0.098 0.316 -0.314 -1.069 0.402 -0.245 RESID 7 (S): 3.390 -0.339 ----- 1.141 0.177 0.787 RESID 8 (P): ----- -0.032 -1.544 0.981 1.024 ----- RESID 9 (H): -1.545 -0.356 0.518 1.972 -0.181 0.137 RESID 10 (D): 0.743 -0.024 1.299 0.122 -1.799 -1.019 RESID 11 (A): 1.381 -0.129 -1.434 0.021 0.192 1.183 RESID 12 (Q): -0.143 -0.249 0.015 0.906 0.110 0.325 RESID 13 (E): -1.035 -0.054 -1.299 -0.016 -0.367 -0.779 RESID 14 (L): -0.961 -0.080 1.898 0.187 0.101 -0.786 RESID 15 (I): 4.828 0.280 2.441 0.037 1.207 0.642 RESID 16 (A): 3.527 -0.039 0.289 0.693 -1.047 0.340 RESID 17 (R): -2.523 0.070 -0.462 -0.674 -0.690 -1.150 RESID 18 (G): 1.503 ----- 0.463 0.781 ----- -0.348 RESID 19 (A): 0.571 0.155 -0.967 0.181 -0.243 0.591 RESID 20 (K): -3.196 -0.069 -0.991 -1.355 0.740 -0.375 RESID 21 (L): 0.604 0.360 -1.493 -1.068 0.733 0.377 RESID 22 (I): 6.456 -0.013 -0.663 0.787 -1.622 0.610 RESID 23 (D): 6.764 -1.224 0.229 0.888 -0.384 0.256 RESID 24 (I): -4.477 0.474 2.096 -1.205 -1.427 0.413 RESID 25 (R): 2.716 0.284 -3.076 -1.123 1.918 -0.085 RESID 26 (D): -8.203 -0.291 1.308 1.638 -0.032 -0.657 RESID 27 (A): -6.997 0.041 0.625 -0.103 0.469 -0.134 RESID 28 (D): -3.016 -0.032 -0.413 -0.557 -0.434 0.006 RESID 29 (E): 2.089 -0.162 0.595 1.215 -0.711 -1.408 RESID 30 (Y): 0.232 -0.553 -0.485 0.863 0.163 -0.399 RESID 31 (L): -1.806 0.005 0.517 -0.850 -0.234 -0.787 RESID 32 (R): 1.350 -0.054 1.207 1.687 0.078 -0.724 RESID 33 (E): -0.856 0.401 -0.231 0.129 -0.575 0.216 RESID 34 (H): -2.595 0.931 -0.661 0.643 -1.926 -0.656 RESID 35 (I): 5.257 -0.319 ----- 2.064 0.643 1.344 RESID 36 (P): ----- -0.530 1.277 2.855 0.078 ----- RESID 37 (E): -4.163 -0.438 1.842 2.174 -1.133 0.339 RESID 38 (A): 1.781 -0.219 2.705 0.801 -0.536 0.805 RESID 39 (D): 3.740 0.035 -0.927 0.134 1.726 0.620 RESID 40 (L): 1.308 -0.305 0.763 0.973 -2.119 0.001 RESID 41 (A): 0.990 -0.232 ----- -0.674 -1.302 -0.354 RESID 42 (P): ----- -0.332 1.062 -0.777 1.187 ----- RESID 43 (L): 4.162 -0.318 -1.484 0.805 0.229 -0.273 RESID 44 (S): -4.986 -0.054 1.020 -0.098 -1.361 0.213 RESID 45 (V): 4.059 -0.211 1.311 1.628 0.369 -0.250 RESID 46 (L): -1.186 -0.177 1.667 -0.930 -0.138 -0.091 RESID 47 (E): -2.651 -0.148 -1.302 0.103 0.986 0.903 RESID 48 (Q): -0.232 0.093 -0.344 0.615 1.004 -0.233 RESID 49 (S): -3.970 0.312 -0.198 -1.244 -0.178 0.518 RESID 50 (G): 0.228 ----- -0.626 -0.443 ----- -0.049 RESID 51 (L): -2.610 -0.605 ----- 1.294 0.161 0.604 RESID 52 (P): ----- -0.099 0.229 -0.043 2.352 ----- RESID 53 (A): -0.250 -0.144 1.248 0.726 -0.492 -0.114 RESID 54 (K): -4.460 0.089 -1.629 -0.834 -0.037 0.025 RESID 55 (L): -1.185 0.024 -3.529 -2.747 -0.704 -0.145 RESID 56 (R): -0.516 -0.422 -0.251 1.210 -0.753 -1.220 RESID 57 (H): 6.701 0.016 1.027 -0.735 2.944 -0.243 RESID 58 (E): 1.153 -0.455 1.544 2.865 -1.908 -1.330 RESID 59 (Q): -0.407 0.045 -0.691 0.366 1.734 0.400 RESID 60 (I): 0.281 -0.343 -1.117 -0.566 0.926 0.588 RESID 61 (I): 5.741 -0.053 0.785 -1.464 -1.589 0.009 RESID 62 (F): 0.504 -0.007 1.406 0.939 0.221 0.587 RESID 63 (H): 0.462 0.943 -1.632 -1.343 4.335 0.822 RESID 64 (C): -2.545 -0.113 1.602 0.395 -2.525 -0.506 RESID 65 (Q): 0.897 0.261 -1.582 -0.209 0.921 -0.079 RESID 66 (A): 3.219 0.292 0.834 -1.076 -0.155 1.459 RESID 67 (G): 7.513 ----- -0.750 -0.582 ----- 1.241 RESID 68 (K): -2.310 0.278 -0.510 -0.256 1.276 -0.532 RESID 69 (R): 6.379 0.177 2.403 0.560 1.190 0.514 RESID 70 (T): 0.886 -0.412 -0.510 -0.553 -0.025 2.311 RESID 71 (S): -3.353 -0.234 1.656 1.243 ----- -1.042 RESID 72 (N): -2.739 -0.087 -2.065 -0.359 -0.480 0.350 RESID 73 (N): -4.131 0.511 -2.158 -1.433 0.916 -1.355 RESID 74 (A): 2.428 -0.062 -0.651 2.070 1.076 -1.058 RESID 75 (D): -2.102 -0.184 0.882 0.381 -1.130 0.609 RESID 76 (K): 3.297 -0.069 -0.016 0.762 -0.113 -0.224 RESID 77 (L): -1.963 -0.321 -0.325 0.052 -1.206 0.468 RESID 78 (A): -0.330 0.155 1.606 0.379 -0.214 0.298 RESID 79 (A): -0.401 -0.013 0.840 0.445 -0.444 -0.297 RESID 80 (I): -0.498 -0.053 0.329 0.914 1.230 0.600 RESID 81 (A): -1.180 0.101 -0.539 0.008 1.226 -0.213 RESID 82 (A): 2.496 0.414 ----- -0.405 0.845 0.006 RESID 83 (P): ----- 0.436 -0.897 0.121 1.384 ----- RESID 84 (A): 5.281 -0.080 -0.950 0.928 0.205 1.208 RESID 85 (E): 2.655 -0.388 0.162 1.534 1.770 -0.165 RESID 86 (I): 2.468 0.049 -0.278 -0.550 0.023 -0.085 RESID 87 (F): -0.922 -0.346 -0.321 -1.339 -0.040 0.476 RESID 88 (L): -0.882 0.451 2.016 -1.551 -3.913 -0.259 RESID 89 (L): -3.504 -0.405 1.149 1.234 0.363 0.040 RESID 90 (E): -24.595 -0.286 -1.972 0.459 0.312 1.211 RESID 91 (D): -1.035 -0.165 0.249 -0.440 -1.677 0.308 RESID 92 (G): -1.009 ----- -2.094 2.467 ----- 0.363 RESID 93 (I): -0.652 0.148 0.107 0.089 0.438 -0.398 RESID 94 (D): 6.021 0.052 1.649 1.163 -1.333 1.287 RESID 95 (G): 3.754 ----- 0.442 0.464 ----- -0.556 RESID 96 (W): 3.741 -0.526 -0.592 0.177 -0.101 0.508 RESID 97 (K): -2.219 -0.041 2.272 0.513 -0.213 0.740 RESID 98 (R): 2.983 -0.069 -0.098 1.430 0.214 0.812 RESID 99 (A): 1.248 0.264 -1.042 -0.542 -0.662 -0.307 RESID 100 (G): 1.534 ----- 0.299 0.277 ----- 0.556 RESID 101 (L): 1.472 -0.181 ----- 1.909 -4.601 -0.312 RESID 102 (P): ----- 0.171 1.195 0.881 1.199 ----- RESID 103 (V): -3.843 0.368 -0.334 -0.214 2.294 0.191 RESID 104 (A): 1.971 -0.104 0.787 0.133 -1.270 1.032 RESID 105 (V): -3.792 0.531 0.511 -1.670 1.786 -0.209 RESID 106 (N): -3.398 0.032 -1.057 1.287 0.699 -0.196 DATA CS_STAT_INFO N RMS: 4.042 ppm Count: 99 Average Difference: -0.119 +/- 4.061 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 111 Average Difference: 0.003 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 1.240 ppm Count: 99 Average Difference: -0.068 +/- 1.245 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 105 Average Difference: -0.259 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 98 Average Difference: -0.019 +/- 1.308 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 99 Average Difference: -0.095 +/- 0.679 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.104 125.104 125.856 -0.752 RESID 2 (A): HA 4.287 4.287 4.565 -0.278 RESID 2 (A): C 176.800 176.800 177.209 -0.409 RESID 2 (A): CA 52.429 52.429 52.036 0.393 RESID 2 (A): CB 19.407 19.407 19.016 0.391 RESID 2 (A): H 8.344 8.344 8.530 -0.186 RESID 3 (L): N 120.515 120.515 118.361 2.154 RESID 3 (L): HA 4.452 4.452 4.393 0.059 RESID 3 (L): C 176.497 176.497 176.535 -0.038 RESID 3 (L): CA 54.698 54.698 55.072 -0.374 RESID 3 (L): CB 43.203 43.203 40.479 2.724 RESID 3 (L): H 8.070 8.070 7.479 0.591 RESID 4 (T): N 117.803 117.803 121.565 -3.762 RESID 4 (T): HA 4.480 4.480 4.734 -0.254 RESID 4 (T): C 173.872 173.872 174.130 -0.258 RESID 4 (T): CA 62.247 62.247 61.697 0.551 RESID 4 (T): CB 70.533 70.533 71.431 -0.898 RESID 4 (T): H 7.954 7.954 8.207 -0.253 RESID 5 (T): N 121.501 121.501 116.719 4.782 RESID 5 (T): HA 5.289 5.289 4.582 0.707 RESID 5 (T): C 174.162 174.162 173.878 0.284 RESID 5 (T): CA 62.102 62.102 62.415 -0.313 RESID 5 (T): CB 69.457 69.457 69.730 -0.273 RESID 5 (T): H 8.640 8.640 8.486 0.154 RESID 6 (I): N 122.023 122.023 122.833 -0.810 RESID 6 (I): HA 4.988 4.988 4.531 0.457 RESID 6 (I): C 173.377 173.377 174.080 -0.703 RESID 6 (I): CA 58.611 58.611 59.897 -1.286 RESID 6 (I): CB 42.821 42.821 42.480 0.341 RESID 6 (I): H 8.977 8.977 9.237 -0.260 RESID 7 (S): N 122.659 122.659 119.344 3.315 RESID 7 (S): HA 4.768 4.768 5.119 -0.350 RESID 7 (S): CA 56.790 56.790 54.866 1.924 RESID 7 (S): CB 63.235 63.235 64.709 -1.474 RESID 7 (S): H 9.242 9.242 8.557 0.685 RESID 8 (P): HA 4.207 4.207 4.188 0.019 RESID 8 (P): C 176.787 176.787 178.256 -1.469 RESID 8 (P): CA 66.443 66.443 65.432 1.011 RESID 8 (P): CB 32.724 32.724 31.741 0.983 RESID 9 (H): N 113.700 113.700 114.777 -1.077 RESID 9 (H): HA 3.990 3.990 4.288 -0.298 RESID 9 (H): C 178.123 178.123 177.859 0.264 RESID 9 (H): CA 60.827 60.827 59.651 1.176 RESID 9 (H): CB 29.552 29.552 29.327 0.225 RESID 9 (H): H 8.172 8.172 8.380 -0.208 RESID 10 (D): N 120.665 120.665 119.522 1.143 RESID 10 (D): HA 4.369 4.369 4.463 -0.094 RESID 10 (D): C 179.100 179.100 178.008 1.092 RESID 10 (D): CA 57.071 57.071 56.714 0.357 RESID 10 (D): CB 39.529 39.529 40.936 -1.407 RESID 10 (D): H 7.706 7.706 8.664 -0.958 RESID 11 (A): N 123.686 123.686 122.791 0.895 RESID 11 (A): HA 3.782 3.782 3.843 -0.061 RESID 11 (A): C 178.260 178.260 179.334 -1.074 RESID 11 (A): CA 55.142 55.142 55.078 0.064 RESID 11 (A): CB 18.293 18.293 18.159 0.134 RESID 11 (A): H 8.896 8.896 7.566 1.330 RESID 12 (Q): N 117.521 117.521 117.623 -0.102 RESID 12 (Q): HA 4.000 4.000 4.048 -0.048 RESID 12 (Q): C 178.499 178.499 178.462 0.037 RESID 12 (Q): CA 60.102 60.102 59.112 0.990 RESID 12 (Q): CB 28.743 28.743 28.554 0.189 RESID 12 (Q): H 8.431 8.431 7.922 0.509 RESID 13 (E): N 118.578 118.578 119.022 -0.444 RESID 13 (E): HA 4.059 4.059 4.114 -0.055 RESID 13 (E): C 178.352 178.352 179.265 -0.913 RESID 13 (E): CA 59.079 59.079 58.886 0.193 RESID 13 (E): CB 29.213 29.213 29.852 -0.639 RESID 13 (E): H 7.234 7.234 8.069 -0.835 RESID 14 (L): N 119.848 119.848 120.316 -0.468 RESID 14 (L): HA 3.891 3.891 4.031 -0.140 RESID 14 (L): C 180.773 180.773 179.031 1.742 RESID 14 (L): CA 57.958 57.958 57.766 0.192 RESID 14 (L): CB 41.715 41.715 41.656 0.059 RESID 14 (L): H 7.582 7.582 7.937 -0.355 RESID 15 (I): N 122.392 122.392 117.216 5.176 RESID 15 (I): HA 3.924 3.924 3.721 0.203 RESID 15 (I): C 180.109 180.109 177.514 2.595 RESID 15 (I): CA 64.663 64.663 64.484 0.179 RESID 15 (I): CB 38.900 38.900 37.858 1.042 RESID 15 (I): H 8.772 8.772 8.701 0.071 RESID 16 (A): N 123.856 123.856 119.365 4.491 RESID 16 (A): HA 4.183 4.183 4.268 -0.085 RESID 16 (A): C 179.100 179.100 178.584 0.516 RESID 16 (A): CA 54.806 54.806 53.670 1.136 RESID 16 (A): CB 17.646 17.646 18.840 -1.194 RESID 16 (A): H 7.808 7.808 7.319 0.489 RESID 17 (R): N 115.329 115.329 118.409 -3.080 RESID 17 (R): HA 4.404 4.404 4.318 0.086 RESID 17 (R): C 176.446 176.446 177.386 -0.940 RESID 17 (R): CA 56.015 56.015 57.397 -1.382 RESID 17 (R): CB 30.676 30.676 31.536 -0.860 RESID 17 (R): H 7.280 7.280 8.335 -1.055 RESID 18 (G): N 107.395 107.395 104.145 3.250 RESID 18 (G): C 174.072 174.072 173.188 0.884 RESID 18 (G): CA 45.218 45.218 44.952 0.266 RESID 18 (G): H 7.795 7.795 8.310 -0.515 RESID 19 (A): N 123.197 123.197 124.451 -1.254 RESID 19 (A): HA 4.217 4.217 3.884 0.333 RESID 19 (A): C 176.261 176.261 177.168 -0.907 RESID 19 (A): CA 52.674 52.674 53.124 -0.450 RESID 19 (A): CB 19.411 19.411 19.001 0.410 RESID 19 (A): H 7.980 7.980 7.596 0.384 RESID 20 (K): N 118.629 118.629 124.631 -6.002 RESID 20 (K): HA 4.308 4.308 4.350 -0.042 RESID 20 (K): C 173.981 173.981 175.245 -1.264 RESID 20 (K): CA 53.820 53.820 54.985 -1.165 RESID 20 (K): CB 33.571 33.571 32.354 1.217 RESID 20 (K): H 7.589 7.589 7.792 -0.203 RESID 21 (L): N 126.686 126.686 126.590 0.096 RESID 21 (L): HA 5.154 5.154 4.545 0.609 RESID 21 (L): C 174.076 174.076 175.651 -1.575 RESID 21 (L): CA 53.262 53.262 54.561 -1.299 RESID 21 (L): CB 44.350 44.350 43.353 0.997 RESID 21 (L): H 8.812 8.812 8.515 0.297 RESID 22 (I): N 127.566 127.566 121.679 5.887 RESID 22 (I): HA 4.678 4.678 4.816 -0.138 RESID 22 (I): C 173.136 173.136 173.942 -0.806 RESID 22 (I): CA 60.160 60.160 59.270 0.890 RESID 22 (I): CB 39.842 39.842 41.221 -1.379 RESID 22 (I): H 9.416 9.416 8.913 0.503 RESID 23 (D): N 129.217 129.217 124.184 5.033 RESID 23 (D): HA 3.806 3.806 4.835 -1.029 RESID 23 (D): C 176.042 176.042 175.348 0.694 RESID 23 (D): CA 52.005 52.005 51.859 0.146 RESID 23 (D): CB 42.984 42.984 43.182 -0.198 RESID 23 (D): H 8.619 8.619 8.526 0.093 RESID 24 (I): N 115.522 115.522 119.466 -3.944 RESID 24 (I): HA 5.255 5.255 4.892 0.363 RESID 24 (I): C 178.920 178.920 174.295 4.625 RESID 24 (I): CA 60.188 60.188 59.986 0.202 RESID 24 (I): CB 38.015 38.015 38.736 -0.721 RESID 24 (I): H 7.877 7.877 7.576 0.301 RESID 25 (R): N 124.317 124.317 122.931 1.386 RESID 25 (R): HA 4.170 4.170 4.551 -0.381 RESID 25 (R): C 171.756 171.756 174.157 -2.401 RESID 25 (R): CA 56.547 56.547 54.186 2.361 RESID 25 (R): CB 30.897 30.897 31.226 -0.329 RESID 25 (R): H 8.235 8.235 7.548 0.687 RESID 26 (D): N 112.059 112.059 120.241 -8.182 RESID 26 (D): HA 4.609 4.609 4.822 -0.213 RESID 26 (D): C 177.934 177.934 176.806 1.128 RESID 26 (D): CA 54.398 54.398 54.267 0.131 RESID 26 (D): CB 42.029 42.029 41.512 0.517 RESID 26 (D): H 7.730 7.730 8.547 -0.817 RESID 27 (A): N 121.435 121.435 129.075 -7.640 RESID 27 (A): HA 3.959 3.959 3.918 0.041 RESID 27 (A): C 179.388 179.388 178.373 1.015 RESID 27 (A): CA 55.829 55.829 55.349 0.480 RESID 27 (A): CB 18.572 18.572 18.419 0.153 RESID 27 (A): H 8.797 8.797 8.833 -0.036 RESID 28 (D): N 114.759 114.759 118.491 -3.732 RESID 28 (D): HA 4.314 4.314 4.331 -0.017 RESID 28 (D): C 178.738 178.738 179.078 -0.340 RESID 28 (D): CA 56.997 56.997 57.597 -0.600 RESID 28 (D): CB 39.811 39.811 39.917 -0.106 RESID 28 (D): H 8.755 8.755 8.743 0.012 RESID 29 (E): N 119.562 119.562 119.279 0.283 RESID 29 (E): HA 4.116 4.116 4.163 -0.047 RESID 29 (E): C 178.473 178.473 179.065 -0.592 RESID 29 (E): CA 58.928 58.928 58.733 0.196 RESID 29 (E): CB 29.395 29.395 29.982 -0.587 RESID 29 (E): H 7.446 7.446 8.259 -0.813 RESID 30 (Y): N 120.494 120.494 120.951 -0.457 RESID 30 (Y): HA 4.092 4.092 4.474 -0.382 RESID 30 (Y): C 176.988 176.988 177.664 -0.676 RESID 30 (Y): CA 60.931 60.931 61.052 -0.121 RESID 30 (Y): CB 39.534 39.534 38.739 0.795 RESID 30 (Y): H 7.545 7.545 7.810 -0.265 RESID 31 (L): N 118.227 118.227 120.013 -1.786 RESID 31 (L): HA 3.916 3.916 4.024 -0.108 RESID 31 (L): C 178.824 178.824 178.600 0.224 RESID 31 (L): CA 57.444 57.444 57.255 0.189 RESID 31 (L): CB 41.941 41.941 41.675 0.266 RESID 31 (L): H 8.235 8.235 8.584 -0.349 RESID 32 (R): N 117.334 117.334 115.885 1.449 RESID 32 (R): HA 4.112 4.112 4.081 0.031 RESID 32 (R): C 177.008 177.008 176.280 0.728 RESID 32 (R): CA 59.366 59.366 58.428 0.938 RESID 32 (R): CB 30.938 30.938 30.536 0.402 RESID 32 (R): H 7.133 7.133 7.532 -0.399 RESID 33 (E): N 117.282 117.282 114.867 2.415 RESID 33 (E): HA 4.893 4.893 4.519 0.374 RESID 33 (E): C 173.503 173.503 173.728 -0.225 RESID 33 (E): CA 56.291 56.291 56.308 -0.017 RESID 33 (E): CB 32.248 32.248 33.819 -1.571 RESID 33 (E): H 7.521 7.521 7.439 0.082 RESID 34 (H): N 117.828 117.828 117.100 0.728 RESID 34 (H): HA 4.627 4.627 4.121 0.506 RESID 34 (H): C 171.950 171.950 173.108 -1.158 RESID 34 (H): CA 54.304 54.304 54.129 0.175 RESID 34 (H): CB 30.712 30.712 32.441 -1.729 RESID 34 (H): H 8.354 8.354 8.870 -0.516 RESID 35 (I): N 126.965 126.965 119.476 7.489 RESID 35 (I): HA 3.973 3.973 4.268 -0.295 RESID 35 (I): CA 60.500 60.500 58.199 2.301 RESID 35 (I): CB 38.822 38.822 38.063 0.759 RESID 35 (I): H 10.032 10.032 7.769 2.263 RESID 36 (P): HA 4.033 4.033 4.649 -0.616 RESID 36 (P): C 177.308 177.308 175.915 1.393 RESID 36 (P): CA 66.191 66.191 63.035 3.155 RESID 36 (P): CB 31.701 31.701 30.082 1.619 RESID 37 (E): N 113.735 113.735 117.926 -4.191 RESID 37 (E): HA 4.083 4.083 4.413 -0.330 RESID 37 (E): C 176.274 176.274 174.705 1.569 RESID 37 (E): CA 58.285 58.285 55.959 2.326 RESID 37 (E): CB 28.895 28.895 29.372 -0.477 RESID 37 (E): H 8.625 8.625 8.452 0.173 RESID 38 (A): N 122.325 122.325 121.544 0.781 RESID 38 (A): HA 4.484 4.484 4.744 -0.260 RESID 38 (A): C 178.043 178.043 175.299 2.744 RESID 38 (A): CA 52.385 52.385 51.090 1.295 RESID 38 (A): CB 21.151 21.151 22.142 -0.991 RESID 38 (A): H 8.160 8.160 7.326 0.834 RESID 39 (D): N 123.726 123.726 120.699 3.027 RESID 39 (D): HA 4.856 4.856 4.711 0.145 RESID 39 (D): C 174.077 174.077 175.213 -1.136 RESID 39 (D): CA 53.498 53.498 53.309 0.189 RESID 39 (D): CB 45.176 45.176 42.732 2.444 RESID 39 (D): H 9.095 9.095 8.686 0.409 RESID 40 (L): N 123.111 123.111 126.706 -3.595 RESID 40 (L): HA 4.339 4.339 4.059 0.280 RESID 40 (L): C 176.159 176.159 175.536 0.623 RESID 40 (L): CA 54.766 54.766 54.593 0.173 RESID 40 (L): CB 41.988 41.988 42.751 -0.763 RESID 40 (L): H 8.199 8.199 8.512 -0.313 RESID 41 (A): N 130.678 130.678 129.779 0.899 RESID 41 (A): HA 4.430 4.430 4.666 -0.236 RESID 41 (A): CA 49.844 49.844 49.510 0.334 RESID 41 (A): CB 18.765 18.765 20.094 -1.329 RESID 41 (A): H 8.705 8.705 8.731 -0.026 RESID 42 (P): HA 4.133 4.133 4.413 -0.280 RESID 42 (P): C 178.946 178.946 178.001 0.945 RESID 42 (P): CA 62.119 62.119 62.922 -0.803 RESID 42 (P): CB 33.383 33.383 31.964 1.419 RESID 43 (L): N 124.604 124.604 126.712 -2.108 RESID 43 (L): HA 3.881 3.881 3.876 0.005 RESID 43 (L): C 176.869 176.869 178.500 -1.631 RESID 43 (L): CA 58.639 58.639 58.762 -0.123 RESID 43 (L): CB 41.848 41.848 41.952 -0.104 RESID 43 (L): H 8.330 8.330 8.255 0.075 RESID 44 (S): N 110.167 110.167 112.178 -2.011 RESID 44 (S): HA 4.147 4.147 4.077 0.070 RESID 44 (S): C 177.107 177.107 176.574 0.533 RESID 44 (S): CA 61.043 61.043 61.460 -0.417 RESID 44 (S): CB 61.765 61.765 62.124 -0.360 RESID 44 (S): H 8.553 8.553 8.225 0.328 RESID 45 (V): N 123.549 123.549 120.913 2.636 RESID 45 (V): HA 3.825 3.825 3.831 -0.006 RESID 45 (V): C 178.328 178.328 177.060 1.268 RESID 45 (V): CA 65.576 65.576 65.928 -0.352 RESID 45 (V): CB 31.889 31.889 31.889 0.000 RESID 45 (V): H 7.181 7.181 8.620 -1.439 RESID 46 (L): N 120.336 120.336 120.612 -0.276 RESID 46 (L): HA 3.826 3.826 4.110 -0.284 RESID 46 (L): C 179.996 179.996 178.088 1.908 RESID 46 (L): CA 57.602 57.602 57.309 0.293 RESID 46 (L): CB 41.691 41.691 41.940 -0.249 RESID 46 (L): H 8.040 8.040 7.844 0.196 RESID 47 (E): N 115.713 115.713 118.209 -2.496 RESID 47 (E): HA 3.820 3.820 4.090 -0.270 RESID 47 (E): C 177.029 177.029 178.127 -1.098 RESID 47 (E): CA 59.317 59.317 58.792 0.525 RESID 47 (E): CB 30.526 30.526 30.015 0.510 RESID 47 (E): H 8.567 8.567 8.335 0.232 RESID 48 (Q): N 116.740 116.740 117.383 -0.643 RESID 48 (Q): HA 4.281 4.281 4.319 -0.038 RESID 48 (Q): C 177.605 177.605 177.408 0.197 RESID 48 (Q): CA 57.827 57.827 56.802 1.025 RESID 48 (Q): CB 29.985 29.985 29.332 0.653 RESID 48 (Q): H 7.472 7.472 7.745 -0.273 RESID 49 (S): N 111.004 111.004 115.527 -4.523 RESID 49 (S): HA 4.648 4.648 4.332 0.316 RESID 49 (S): C 174.859 174.859 174.847 0.012 RESID 49 (S): CA 58.406 58.406 59.689 -1.283 RESID 49 (S): CB 64.758 64.758 64.531 0.227 RESID 49 (S): H 8.657 8.657 8.170 0.487 RESID 50 (G): N 110.839 110.839 108.819 2.020 RESID 50 (G): C 172.398 172.398 173.293 -0.895 RESID 50 (G): CA 44.444 44.444 44.811 -0.367 RESID 50 (G): H 7.846 7.846 7.994 -0.148 RESID 51 (L): N 121.009 121.009 123.264 -2.255 RESID 51 (L): HA 4.244 4.244 4.817 -0.573 RESID 51 (L): CA 52.593 52.593 51.322 1.271 RESID 51 (L): CB 43.381 43.381 44.276 -0.895 RESID 51 (L): H 8.647 8.647 7.714 0.933 RESID 52 (P): HA 4.349 4.349 4.517 -0.168 RESID 52 (P): C 177.247 177.247 177.599 -0.352 RESID 52 (P): CA 62.980 62.980 62.984 -0.004 RESID 52 (P): CB 32.423 32.423 30.740 1.683 RESID 53 (A): N 126.595 126.595 128.249 -1.654 RESID 53 (A): HA 3.870 3.870 3.884 -0.014 RESID 53 (A): C 180.484 180.484 179.064 1.420 RESID 53 (A): CA 55.829 55.829 55.279 0.550 RESID 53 (A): CB 18.248 18.248 18.609 -0.361 RESID 53 (A): H 8.643 8.643 8.348 0.295 RESID 54 (K): N 113.898 113.898 118.820 -4.922 RESID 54 (K): HA 4.167 4.167 4.181 -0.014 RESID 54 (K): C 176.704 176.704 178.807 -2.103 RESID 54 (K): CA 57.893 57.893 58.529 -0.636 RESID 54 (K): CB 31.892 31.892 32.046 -0.154 RESID 54 (K): H 8.442 8.442 8.098 0.344 RESID 55 (L): N 117.932 117.932 119.362 -1.430 RESID 55 (L): HA 4.308 4.308 4.274 0.034 RESID 55 (L): C 174.589 174.589 177.913 -3.324 RESID 55 (L): CA 54.003 54.003 56.761 -2.758 RESID 55 (L): CB 41.649 41.649 42.300 -0.651 RESID 55 (L): H 7.805 7.805 8.547 -0.742 RESID 56 (R): N 116.873 116.873 116.420 0.453 RESID 56 (R): HA 4.006 4.006 4.483 -0.477 RESID 56 (R): C 175.542 175.542 175.698 -0.156 RESID 56 (R): CA 57.428 57.428 55.647 1.782 RESID 56 (R): CB 29.651 29.651 30.919 -1.268 RESID 56 (R): H 6.971 6.971 8.022 -1.051 RESID 57 (H): N 122.622 122.622 117.320 5.302 RESID 57 (H): HA 4.596 4.596 4.630 -0.034 RESID 57 (H): C 173.855 173.855 173.073 0.782 RESID 57 (H): CA 55.780 55.780 56.455 -0.675 RESID 57 (H): CB 33.878 33.878 31.166 2.712 RESID 57 (H): H 7.281 7.281 7.459 -0.178 RESID 58 (E): N 120.479 120.479 119.030 1.449 RESID 58 (E): HA 4.052 4.052 4.493 -0.441 RESID 58 (E): C 176.762 176.762 175.019 1.743 RESID 58 (E): CA 59.634 59.634 56.897 2.737 RESID 58 (E): CB 29.931 29.931 31.798 -1.867 RESID 58 (E): H 7.626 7.626 8.926 -1.300 RESID 59 (Q): N 118.110 118.110 119.010 -0.900 RESID 59 (Q): HA 5.479 5.479 5.129 0.350 RESID 59 (Q): C 174.322 174.322 174.461 -0.139 RESID 59 (Q): CA 55.486 55.486 54.791 0.695 RESID 59 (Q): CB 33.151 33.151 31.261 1.890 RESID 59 (Q): H 8.560 8.560 8.256 0.304 RESID 60 (I): N 122.789 122.789 125.997 -3.208 RESID 60 (I): HA 4.531 4.531 4.704 -0.173 RESID 60 (I): C 173.352 173.352 174.863 -1.511 RESID 60 (I): CA 59.794 59.794 60.455 -0.661 RESID 60 (I): CB 43.188 43.188 39.946 3.242 RESID 60 (I): H 8.735 8.735 7.997 0.738 RESID 61 (I): N 125.871 125.871 124.411 1.460 RESID 61 (I): HA 5.002 5.002 5.021 -0.019 RESID 61 (I): C 175.195 175.195 174.874 0.321 RESID 61 (I): CA 58.419 58.419 59.630 -1.211 RESID 61 (I): CB 40.270 40.270 41.193 -0.923 RESID 61 (I): H 9.057 9.057 8.619 0.438 RESID 62 (F): N 123.742 123.742 122.206 1.536 RESID 62 (F): HA 5.810 5.810 5.973 -0.163 RESID 62 (F): C 176.135 176.135 174.830 1.305 RESID 62 (F): CA 56.960 56.960 56.159 0.801 RESID 62 (F): CB 43.352 43.352 43.077 0.275 RESID 62 (F): H 8.977 8.977 8.490 0.487 RESID 63 (H): N 116.939 116.939 116.639 0.300 RESID 63 (H): HA 5.979 5.979 5.293 0.686 RESID 63 (H): C 171.108 171.108 173.488 -2.380 RESID 63 (H): CA 54.115 54.115 54.560 -0.445 RESID 63 (H): CB 36.861 36.861 31.526 5.335 RESID 63 (H): H 9.298 9.298 8.811 0.487 RESID 64 (C): N 119.251 119.251 121.674 -2.423 RESID 64 (C): HA 5.044 5.044 5.055 -0.011 RESID 64 (C): C 177.438 177.438 176.453 0.985 RESID 64 (C): CA 56.886 56.886 55.971 0.916 RESID 64 (C): CB 29.425 29.425 32.006 -2.581 RESID 64 (C): H 8.156 8.156 8.459 -0.303 RESID 65 (Q): N 125.627 125.627 124.704 0.923 RESID 65 (Q): HA 4.220 4.220 3.905 0.315 RESID 65 (Q): C 174.440 174.440 175.692 -1.252 RESID 65 (Q): CA 59.788 59.788 59.830 -0.042 RESID 65 (Q): CB 29.370 29.370 28.383 0.987 RESID 65 (Q): H 8.937 8.937 9.018 -0.081 RESID 66 (A): N 118.880 118.880 117.028 1.852 RESID 66 (A): HA 5.115 5.115 4.891 0.224 RESID 66 (A): C 177.625 177.625 177.122 0.503 RESID 66 (A): CA 50.744 50.744 50.778 -0.034 RESID 66 (A): CB 20.658 20.658 19.352 1.306 RESID 66 (A): H 9.024 9.024 7.595 1.429 RESID 67 (G): N 112.878 112.878 108.767 4.111 RESID 67 (G): C 174.810 174.810 175.761 -0.951 RESID 67 (G): CA 45.642 45.642 46.661 -1.019 RESID 67 (G): H 8.845 8.845 8.670 0.175 RESID 68 (K): N 120.133 120.133 120.966 -0.833 RESID 68 (K): HA 4.158 4.158 4.076 0.082 RESID 68 (K): C 177.939 177.939 178.358 -0.419 RESID 68 (K): CA 58.811 58.811 58.815 -0.003 RESID 68 (K): CB 32.796 32.796 32.430 0.366 RESID 68 (K): H 7.936 7.936 8.036 -0.100 RESID 69 (R): N 125.804 125.804 117.548 8.256 RESID 69 (R): HA 4.217 4.217 4.080 0.137 RESID 69 (R): C 180.944 180.944 177.805 3.139 RESID 69 (R): CA 60.010 60.010 59.102 0.908 RESID 69 (R): CB 30.974 30.974 30.215 0.759 RESID 69 (R): H 8.981 8.981 7.774 1.207 RESID 70 (T): N 116.681 116.681 115.568 1.113 RESID 70 (T): HA 3.607 3.607 3.984 -0.377 RESID 70 (T): C 176.434 176.434 176.306 0.128 RESID 70 (T): CA 65.914 65.914 67.593 -1.679 RESID 70 (T): CB 68.169 68.169 68.642 -0.473 RESID 70 (T): H 10.382 10.382 7.573 2.809 RESID 71 (S): N 113.046 113.046 116.088 -3.042 RESID 71 (S): HA 3.993 3.993 4.197 -0.204 RESID 71 (S): C 177.594 177.594 175.767 1.827 RESID 71 (S): CA 62.500 62.500 61.474 1.026 RESID 71 (S): H 7.346 7.346 7.829 -0.483 RESID 72 (N): N 117.540 117.540 119.387 -1.847 RESID 72 (N): HA 4.598 4.598 4.619 -0.021 RESID 72 (N): C 175.595 175.595 177.626 -2.031 RESID 72 (N): CA 55.147 55.147 55.733 -0.586 RESID 72 (N): CB 38.821 38.821 38.882 -0.061 RESID 72 (N): H 8.078 8.078 7.450 0.628 RESID 73 (N): N 114.869 114.869 119.354 -4.485 RESID 73 (N): HA 5.159 5.159 4.651 0.508 RESID 73 (N): C 174.375 174.375 176.531 -2.156 RESID 73 (N): CA 52.976 52.976 54.292 -1.316 RESID 73 (N): CB 39.862 39.862 38.533 1.329 RESID 73 (N): H 7.290 7.290 8.076 -0.786 RESID 74 (A): N 124.647 124.647 121.565 3.082 RESID 74 (A): HA 3.721 3.721 3.794 -0.073 RESID 74 (A): C 177.908 177.908 178.596 -0.688 RESID 74 (A): CA 57.085 57.085 55.127 1.958 RESID 74 (A): CB 19.427 19.427 18.478 0.949 RESID 74 (A): H 7.105 7.105 8.414 -1.309 RESID 75 (D): N 114.917 114.917 116.953 -2.036 RESID 75 (D): HA 4.250 4.250 4.556 -0.306 RESID 75 (D): C 179.100 179.100 178.290 0.810 RESID 75 (D): CA 57.236 57.236 56.933 0.303 RESID 75 (D): CB 39.783 39.783 40.497 -0.714 RESID 75 (D): H 8.403 8.403 7.743 0.660 RESID 76 (K): N 121.888 121.888 120.179 1.709 RESID 76 (K): HA 4.053 4.053 4.199 -0.146 RESID 76 (K): C 178.832 178.832 178.937 -0.105 RESID 76 (K): CA 58.864 58.864 58.110 0.754 RESID 76 (K): CB 32.423 32.423 32.494 -0.071 RESID 76 (K): H 7.652 7.652 7.453 0.199 RESID 77 (L): N 118.644 118.644 120.031 -1.387 RESID 77 (L): HA 3.557 3.557 3.803 -0.246 RESID 77 (L): C 178.068 178.068 178.285 -0.217 RESID 77 (L): CA 57.692 57.692 57.499 0.193 RESID 77 (L): CB 40.077 40.077 41.218 -1.141 RESID 77 (L): H 8.146 8.146 8.604 -0.458 RESID 78 (A): N 119.668 119.668 121.512 -1.844 RESID 78 (A): HA 3.990 3.990 3.867 0.123 RESID 78 (A): C 179.542 179.542 180.097 -0.555 RESID 78 (A): CA 54.937 54.937 54.876 0.061 RESID 78 (A): CB 18.080 18.080 17.904 0.176 RESID 78 (A): H 8.136 8.136 7.401 0.735 RESID 79 (A): N 118.918 118.918 120.468 -1.550 RESID 79 (A): HA 4.139 4.139 4.053 0.086 RESID 79 (A): C 180.800 180.800 178.958 1.842 RESID 79 (A): CA 54.571 54.571 54.543 0.028 RESID 79 (A): CB 18.268 18.268 18.299 -0.031 RESID 79 (A): H 7.319 7.319 7.610 -0.291 RESID 80 (I): N 118.438 118.438 116.257 2.181 RESID 80 (I): HA 3.801 3.801 3.976 -0.175 RESID 80 (I): C 177.302 177.302 175.217 2.085 RESID 80 (I): CA 64.252 64.252 62.090 2.162 RESID 80 (I): CB 39.115 39.115 38.318 0.797 RESID 80 (I): H 8.227 8.227 7.273 0.954 RESID 81 (A): N 117.917 117.917 121.760 -3.843 RESID 81 (A): HA 4.466 4.466 4.602 -0.136 RESID 81 (A): C 176.153 176.153 176.523 -0.370 RESID 81 (A): CA 51.404 51.404 49.913 1.490 RESID 81 (A): CB 20.200 20.200 19.501 0.699 RESID 81 (A): H 7.913 7.913 7.582 0.331 RESID 82 (A): N 124.086 124.086 127.840 -3.754 RESID 82 (A): HA 4.457 4.457 4.197 0.260 RESID 82 (A): CA 52.276 52.276 51.279 0.998 RESID 82 (A): CB 17.243 17.243 17.727 -0.485 RESID 82 (A): H 7.223 7.223 8.482 -1.259 RESID 83 (P): HA 4.692 4.692 4.182 0.510 RESID 83 (P): C 175.169 175.169 175.571 -0.402 RESID 83 (P): CA 63.767 63.767 63.884 -0.117 RESID 83 (P): CB 32.624 32.624 29.547 3.077 RESID 84 (A): N 127.741 127.741 124.853 2.888 RESID 84 (A): HA 4.138 4.138 4.773 -0.635 RESID 84 (A): C 176.494 176.494 176.296 0.198 RESID 84 (A): CA 53.432 53.432 50.448 2.984 RESID 84 (A): CB 19.719 19.719 21.480 -1.762 RESID 84 (A): H 8.528 8.528 8.484 0.044 RESID 85 (E): N 121.634 121.634 119.079 2.555 RESID 85 (E): HA 4.228 4.228 4.380 -0.152 RESID 85 (E): C 175.094 175.094 175.164 -0.070 RESID 85 (E): CA 56.444 56.444 55.145 1.298 RESID 85 (E): CB 30.803 30.803 28.672 2.131 RESID 85 (E): H 8.166 8.166 8.413 -0.247 RESID 86 (I): N 122.543 122.543 122.143 0.400 RESID 86 (I): HA 5.269 5.269 4.656 0.613 RESID 86 (I): C 174.463 174.463 174.527 -0.064 RESID 86 (I): CA 59.329 59.329 59.720 -0.391 RESID 86 (I): CB 40.546 40.546 39.985 0.561 RESID 86 (I): H 7.925 7.925 7.559 0.366 RESID 87 (F): N 122.457 122.457 123.365 -0.908 RESID 87 (F): HA 5.428 5.428 5.796 -0.368 RESID 87 (F): C 174.450 174.450 175.192 -0.742 RESID 87 (F): CA 55.029 55.029 55.630 -0.601 RESID 87 (F): CB 43.626 43.626 43.448 0.178 RESID 87 (F): H 9.050 9.050 7.884 1.166 RESID 88 (L): N 119.959 119.959 119.000 0.959 RESID 88 (L): HA 5.358 5.358 4.900 0.458 RESID 88 (L): C 176.627 176.627 175.106 1.521 RESID 88 (L): CA 52.654 52.654 53.887 -1.233 RESID 88 (L): CB 43.094 43.094 46.215 -3.120 RESID 88 (L): H 8.824 8.824 8.711 0.113 RESID 89 (L): N 124.096 124.096 125.354 -1.258 RESID 89 (L): HA 4.432 4.432 4.882 -0.450 RESID 89 (L): C 176.693 176.693 175.732 0.961 RESID 89 (L): CA 55.385 55.385 54.015 1.370 RESID 89 (L): CB 43.537 43.537 43.016 0.521 RESID 89 (L): H 8.293 8.293 8.286 0.007 RESID 90 (E): N 102.942 102.942 127.667 -24.725 RESID 90 (E): HA 3.895 3.895 4.159 -0.264 RESID 90 (E): C 175.199 175.199 177.062 -1.863 RESID 90 (E): CA 58.586 58.586 58.236 0.350 RESID 90 (E): CB 30.831 30.831 30.562 0.269 RESID 90 (E): H 9.394 9.394 8.152 1.242 RESID 91 (D): N 120.515 120.515 122.841 -2.326 RESID 91 (D): HA 4.184 4.184 4.327 -0.143 RESID 91 (D): C 176.159 176.159 175.799 0.360 RESID 91 (D): CA 55.814 55.814 56.424 -0.610 RESID 91 (D): CB 39.033 39.033 40.788 -1.755 RESID 91 (D): H 9.210 9.210 8.925 0.285 RESID 92 (G): N 104.313 104.313 105.093 -0.780 RESID 92 (G): C 172.980 172.980 174.794 -1.814 RESID 92 (G): CA 46.946 46.946 44.342 2.604 RESID 92 (G): H 7.902 7.902 7.776 0.126 RESID 93 (I): N 121.445 121.445 122.017 -0.572 RESID 93 (I): HA 3.902 3.902 3.817 0.085 RESID 93 (I): C 176.528 176.528 176.236 0.292 RESID 93 (I): CA 63.908 63.908 63.997 -0.089 RESID 93 (I): CB 38.416 38.416 37.978 0.438 RESID 93 (I): H 8.129 8.129 8.560 -0.431 RESID 94 (D): N 126.304 126.304 120.507 5.797 RESID 94 (D): HA 4.436 4.436 4.396 0.040 RESID 94 (D): C 180.174 180.174 179.019 1.155 RESID 94 (D): CA 58.351 58.351 57.782 0.569 RESID 94 (D): CB 39.223 39.223 39.975 -0.752 RESID 94 (D): H 9.161 9.161 8.157 1.004 RESID 95 (G): N 110.690 110.690 107.807 2.883 RESID 95 (G): C 176.108 176.108 175.597 0.511 RESID 95 (G): CA 46.873 46.873 46.534 0.339 RESID 95 (G): H 8.080 8.080 8.697 -0.617 RESID 96 (W): N 126.965 126.965 124.038 2.927 RESID 96 (W): HA 3.795 3.795 4.187 -0.392 RESID 96 (W): C 177.058 177.058 177.355 -0.297 RESID 96 (W): CA 61.633 61.633 60.170 1.463 RESID 96 (W): CB 29.512 29.512 29.372 0.140 RESID 96 (W): H 8.007 8.007 7.597 0.410 RESID 97 (K): N 116.604 116.604 119.022 -2.418 RESID 97 (K): HA 4.090 4.090 4.401 -0.311 RESID 97 (K): C 182.010 182.010 179.790 2.220 RESID 97 (K): CA 59.776 59.776 59.071 0.705 RESID 97 (K): CB 32.208 32.208 32.559 -0.351 RESID 97 (K): H 8.696 8.696 8.210 0.486 RESID 98 (R): N 122.491 122.491 118.971 3.520 RESID 98 (R): HA 4.050 4.050 4.188 -0.138 RESID 98 (R): C 177.666 177.666 177.825 -0.159 RESID 98 (R): CA 59.509 59.509 57.745 1.764 RESID 98 (R): CB 30.471 30.471 29.965 0.506 RESID 98 (R): H 8.280 8.280 7.662 0.618 RESID 99 (A): N 119.546 119.546 119.029 0.517 RESID 99 (A): HA 4.276 4.276 4.118 0.158 RESID 99 (A): C 176.800 176.800 177.513 -0.713 RESID 99 (A): CA 52.254 52.254 52.631 -0.377 RESID 99 (A): CB 18.270 18.270 18.634 -0.364 RESID 99 (A): H 7.519 7.519 8.148 -0.629 RESID 100 (G): N 106.339 106.339 104.915 1.424 RESID 100 (G): C 174.232 174.232 174.085 0.147 RESID 100 (G): CA 45.050 45.050 44.867 0.183 RESID 100 (G): H 7.926 7.926 7.338 0.588 RESID 101 (L): N 122.181 122.181 121.116 1.065 RESID 101 (L): HA 4.286 4.286 4.550 -0.264 RESID 101 (L): CA 53.183 53.183 51.196 1.987 RESID 101 (L): CB 37.320 37.320 41.684 -4.364 RESID 101 (L): H 6.976 6.976 7.307 -0.331 RESID 102 (P): HA 4.476 4.476 4.411 0.065 RESID 102 (P): C 177.424 177.424 176.524 0.900 RESID 102 (P): CA 64.014 64.014 63.260 0.754 RESID 102 (P): CB 33.200 33.200 32.014 1.186 RESID 103 (V): N 110.512 110.512 113.583 -3.071 RESID 103 (V): HA 4.643 4.643 4.310 0.333 RESID 103 (V): C 174.297 174.297 174.366 -0.069 RESID 103 (V): CA 59.693 59.693 59.629 0.064 RESID 103 (V): CB 35.980 35.980 34.863 1.117 RESID 103 (V): H 8.073 8.073 8.152 -0.079 RESID 104 (A): N 125.898 125.898 124.032 1.866 RESID 104 (A): HA 4.550 4.550 4.639 -0.089 RESID 104 (A): C 176.190 176.190 175.378 0.812 RESID 104 (A): CA 50.699 50.699 50.317 0.382 RESID 104 (A): CB 19.534 19.534 20.435 -0.901 RESID 104 (A): H 8.996 8.996 7.945 1.051 RESID 105 (V): N 119.534 119.534 122.459 -2.925 RESID 105 (V): HA 4.615 4.615 4.031 0.584 RESID 105 (V): C 175.576 175.576 175.440 0.136 RESID 105 (V): CA 60.234 60.234 60.674 -0.440 RESID 105 (V): CB 34.683 34.683 32.571 2.112 RESID 105 (V): H 8.276 8.276 8.312 -0.036 RESID 106 (N): N 123.346 123.346 127.400 -4.054 RESID 106 (N): HA 4.748 4.748 4.731 0.017 RESID 106 (N): C 173.877 173.877 175.260 -1.383 RESID 106 (N): CA 53.465 53.465 53.861 -0.396 RESID 106 (N): CB 39.424 39.424 38.766 0.658 RESID 106 (N): H 8.190 8.190 8.242 -0.052 N HA C CA CB H RESID 3 (L): 2.154 0.059 -0.038 -0.374 2.724 0.591 RESID 4 (T): -3.762 -0.254 -0.258 0.551 -0.898 -0.253 RESID 5 (T): 4.782 0.707 0.284 -0.313 -0.273 0.154 RESID 6 (I): -0.810 0.457 -0.703 -1.286 0.341 -0.260 RESID 7 (S): 3.315 -0.350 ----- 1.924 -1.474 0.685 RESID 8 (P): ----- 0.019 -1.469 1.011 0.983 ----- RESID 9 (H): -1.077 -0.298 0.264 1.176 0.225 -0.208 RESID 10 (D): 1.143 -0.094 1.092 0.357 -1.407 -0.958 RESID 11 (A): 0.895 -0.061 -1.074 0.064 0.134 1.330 RESID 12 (Q): -0.102 -0.048 0.037 0.990 0.189 0.509 RESID 13 (E): -0.444 -0.055 -0.913 0.193 -0.639 -0.835 RESID 14 (L): -0.468 -0.140 1.742 0.192 0.059 -0.355 RESID 15 (I): 5.176 0.203 2.595 0.179 1.042 0.071 RESID 16 (A): 4.491 -0.085 0.516 1.136 -1.194 0.489 RESID 17 (R): -3.080 0.086 -0.940 -1.382 -0.860 -1.055 RESID 18 (G): 3.250 ----- 0.884 0.266 ----- -0.515 RESID 19 (A): -1.254 0.333 -0.907 -0.450 0.410 0.384 RESID 20 (K): -6.002 -0.042 -1.264 -1.165 1.217 -0.203 RESID 21 (L): 0.096 0.609 -1.575 -1.299 0.997 0.297 RESID 22 (I): 5.887 -0.138 -0.806 0.890 -1.379 0.503 RESID 23 (D): 5.033 -1.029 0.694 0.146 -0.198 0.093 RESID 24 (I): -3.944 0.363 4.625 0.202 -0.721 0.301 RESID 25 (R): 1.386 -0.381 -2.401 2.361 -0.329 0.687 RESID 26 (D): -8.182 -0.213 1.128 0.131 0.517 -0.817 RESID 27 (A): -7.640 0.041 1.015 0.480 0.153 -0.036 RESID 28 (D): -3.732 -0.017 -0.340 -0.600 -0.106 0.012 RESID 29 (E): 0.283 -0.047 -0.592 0.196 -0.587 -0.813 RESID 30 (Y): -0.457 -0.382 -0.676 -0.121 0.795 -0.265 RESID 31 (L): -1.786 -0.108 0.224 0.189 0.266 -0.349 RESID 32 (R): 1.449 0.031 0.728 0.938 0.402 -0.399 RESID 33 (E): 2.415 0.374 -0.225 -0.017 -1.571 0.082 RESID 34 (H): 0.728 0.506 -1.158 0.175 -1.729 -0.516 RESID 35 (I): 7.489 -0.295 ----- 2.301 0.759 2.263 RESID 36 (P): ----- -0.616 1.393 3.155 1.619 ----- RESID 37 (E): -4.191 -0.330 1.569 2.326 -0.477 0.173 RESID 38 (A): 0.781 -0.260 2.744 1.295 -0.991 0.834 RESID 39 (D): 3.027 0.145 -1.136 0.189 2.444 0.409 RESID 40 (L): -3.595 0.280 0.623 0.173 -0.763 -0.313 RESID 41 (A): 0.899 -0.236 ----- 0.334 -1.329 -0.026 RESID 42 (P): ----- -0.280 0.945 -0.803 1.419 ----- RESID 43 (L): -2.108 0.005 -1.631 -0.123 -0.104 0.075 RESID 44 (S): -2.011 0.070 0.533 -0.417 -0.360 0.328 RESID 45 (V): 2.636 -0.006 1.268 -0.352 0.000 -1.439 RESID 46 (L): -0.276 -0.284 1.908 0.293 -0.249 0.196 RESID 47 (E): -2.496 -0.270 -1.098 0.525 0.510 0.232 RESID 48 (Q): -0.643 -0.038 0.197 1.025 0.653 -0.273 RESID 49 (S): -4.523 0.316 0.012 -1.283 0.227 0.487 RESID 50 (G): 2.020 ----- -0.895 -0.367 ----- -0.148 RESID 51 (L): -2.255 -0.573 ----- 1.271 -0.895 0.933 RESID 52 (P): ----- -0.168 -0.352 -0.004 1.683 ----- RESID 53 (A): -1.654 -0.014 1.420 0.550 -0.361 0.295 RESID 54 (K): -4.922 -0.014 -2.103 -0.636 -0.154 0.344 RESID 55 (L): -1.430 0.034 -3.324 -2.758 -0.651 -0.742 RESID 56 (R): 0.453 -0.477 -0.156 1.782 -1.268 -1.051 RESID 57 (H): 5.302 -0.034 0.782 -0.675 2.712 -0.178 RESID 58 (E): 1.449 -0.441 1.743 2.737 -1.867 -1.300 RESID 59 (Q): -0.900 0.350 -0.139 0.695 1.890 0.304 RESID 60 (I): -3.208 -0.173 -1.511 -0.661 3.242 0.738 RESID 61 (I): 1.460 -0.019 0.321 -1.211 -0.923 0.438 RESID 62 (F): 1.536 -0.163 1.305 0.801 0.275 0.487 RESID 63 (H): 0.300 0.686 -2.380 -0.445 5.335 0.487 RESID 64 (C): -2.423 -0.011 0.985 0.916 -2.581 -0.303 RESID 65 (Q): 0.923 0.315 -1.252 -0.042 0.987 -0.081 RESID 66 (A): 1.852 0.224 0.503 -0.034 1.306 1.429 RESID 67 (G): 4.111 ----- -0.951 -1.019 ----- 0.175 RESID 68 (K): -0.833 0.082 -0.419 -0.003 0.366 -0.100 RESID 69 (R): 8.256 0.137 3.139 0.908 0.759 1.207 RESID 70 (T): 1.113 -0.377 0.128 -1.679 -0.473 2.809 RESID 71 (S): -3.042 -0.204 1.827 1.026 ----- -0.483 RESID 72 (N): -1.847 -0.021 -2.031 -0.586 -0.061 0.628 RESID 73 (N): -4.485 0.508 -2.156 -1.316 1.329 -0.786 RESID 74 (A): 3.082 -0.073 -0.688 1.958 0.949 -1.309 RESID 75 (D): -2.036 -0.306 0.810 0.303 -0.714 0.660 RESID 76 (K): 1.709 -0.146 -0.105 0.754 -0.071 0.199 RESID 77 (L): -1.387 -0.246 -0.217 0.193 -1.141 -0.458 RESID 78 (A): -1.844 0.123 -0.555 0.061 0.176 0.735 RESID 79 (A): -1.550 0.086 1.842 0.028 -0.031 -0.291 RESID 80 (I): 2.181 -0.175 2.085 2.162 0.797 0.954 RESID 81 (A): -3.843 -0.136 -0.370 1.490 0.699 0.331 RESID 82 (A): -3.754 0.260 ----- 0.998 -0.485 -1.259 RESID 83 (P): ----- 0.510 -0.402 -0.117 3.077 ----- RESID 84 (A): 2.888 -0.635 0.198 2.984 -1.762 0.044 RESID 85 (E): 2.555 -0.152 -0.070 1.298 2.131 -0.247 RESID 86 (I): 0.400 0.613 -0.064 -0.391 0.561 0.366 RESID 87 (F): -0.908 -0.368 -0.742 -0.601 0.178 1.166 RESID 88 (L): 0.959 0.458 1.521 -1.233 -3.120 0.113 RESID 89 (L): -1.258 -0.450 0.961 1.370 0.521 0.007 RESID 90 (E): -24.725 -0.264 -1.863 0.350 0.269 1.242 RESID 91 (D): -2.326 -0.143 0.360 -0.610 -1.755 0.285 RESID 92 (G): -0.780 ----- -1.814 2.604 ----- 0.126 RESID 93 (I): -0.572 0.085 0.292 -0.089 0.438 -0.431 RESID 94 (D): 5.797 0.040 1.155 0.569 -0.752 1.004 RESID 95 (G): 2.883 ----- 0.511 0.339 ----- -0.617 RESID 96 (W): 2.927 -0.392 -0.297 1.463 0.140 0.410 RESID 97 (K): -2.418 -0.311 2.220 0.705 -0.351 0.486 RESID 98 (R): 3.520 -0.138 -0.159 1.764 0.506 0.618 RESID 99 (A): 0.517 0.158 -0.713 -0.377 -0.364 -0.629 RESID 100 (G): 1.424 ----- 0.147 0.183 ----- 0.588 RESID 101 (L): 1.065 -0.264 ----- 1.987 -4.364 -0.331 RESID 102 (P): ----- 0.065 0.900 0.754 1.186 ----- RESID 103 (V): -3.071 0.333 -0.069 0.064 1.117 -0.079 RESID 104 (A): 1.866 -0.089 0.812 0.382 -0.901 1.051 RESID 105 (V): -2.925 0.584 0.136 -0.440 2.112 -0.036 RESID 106 (N): -4.054 0.017 -1.383 -0.396 0.658 -0.052 DATA CS_STAT_INFO N RMS: 3.955 ppm Count: 99 Average Difference: 0.282 +/- 3.965 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 111 Average Difference: 0.005 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.306 ppm Count: 99 Average Difference: -0.064 +/- 1.311 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 105 Average Difference: -0.338 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.359 ppm Count: 98 Average Difference: -0.114 +/- 1.361 ppm DATA CS_STAT_INFO HN RMS: 0.710 ppm Count: 99 Average Difference: -0.110 +/- 0.705 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.104 125.104 124.905 0.199 RESID 2 (A): HA 4.287 4.287 4.466 -0.179 RESID 2 (A): C 176.800 176.800 177.007 -0.207 RESID 2 (A): CA 52.429 52.429 51.824 0.605 RESID 2 (A): CB 19.407 19.407 18.663 0.744 RESID 2 (A): H 8.344 8.344 8.167 0.177 RESID 3 (L): N 120.515 120.515 116.125 4.390 RESID 3 (L): HA 4.452 4.452 4.474 -0.022 RESID 3 (L): C 176.497 176.497 176.275 0.222 RESID 3 (L): CA 54.698 54.698 55.468 -0.770 RESID 3 (L): CB 43.203 43.203 40.853 2.350 RESID 3 (L): H 8.070 8.070 7.561 0.509 RESID 4 (T): N 117.803 117.803 121.023 -3.220 RESID 4 (T): HA 4.480 4.480 4.797 -0.317 RESID 4 (T): C 173.872 173.872 173.240 0.632 RESID 4 (T): CA 62.247 62.247 61.183 1.064 RESID 4 (T): CB 70.533 70.533 71.814 -1.281 RESID 4 (T): H 7.954 7.954 8.297 -0.343 RESID 5 (T): N 121.501 121.501 115.369 6.132 RESID 5 (T): HA 5.289 5.289 4.605 0.684 RESID 5 (T): C 174.162 174.162 173.947 0.215 RESID 5 (T): CA 62.102 62.102 61.589 0.513 RESID 5 (T): CB 69.457 69.457 69.972 -0.514 RESID 5 (T): H 8.640 8.640 8.476 0.164 RESID 6 (I): N 122.023 122.023 122.549 -0.526 RESID 6 (I): HA 4.988 4.988 4.488 0.500 RESID 6 (I): C 173.377 173.377 173.580 -0.203 RESID 6 (I): CA 58.611 58.611 59.766 -1.155 RESID 6 (I): CB 42.821 42.821 42.929 -0.108 RESID 6 (I): H 8.977 8.977 9.328 -0.351 RESID 7 (S): N 122.659 122.659 118.380 4.279 RESID 7 (S): HA 4.768 4.768 5.181 -0.413 RESID 7 (S): CA 56.790 56.790 55.161 1.629 RESID 7 (S): CB 63.235 63.235 63.734 -0.499 RESID 7 (S): H 9.242 9.242 8.306 0.936 RESID 8 (P): HA 4.207 4.207 4.362 -0.155 RESID 8 (P): C 176.787 176.787 178.388 -1.601 RESID 8 (P): CA 66.443 66.443 65.345 1.098 RESID 8 (P): CB 32.724 32.724 31.845 0.879 RESID 9 (H): N 113.700 113.700 113.162 0.538 RESID 9 (H): HA 3.990 3.990 4.236 -0.246 RESID 9 (H): C 178.123 178.123 176.954 1.169 RESID 9 (H): CA 60.827 60.827 58.622 2.205 RESID 9 (H): CB 29.552 29.552 29.783 -0.231 RESID 9 (H): H 8.172 8.172 8.521 -0.349 RESID 10 (D): N 120.665 120.665 120.960 -0.295 RESID 10 (D): HA 4.369 4.369 4.890 -0.521 RESID 10 (D): C 179.100 179.100 177.750 1.350 RESID 10 (D): CA 57.071 57.071 56.692 0.379 RESID 10 (D): CB 39.529 39.529 40.365 -0.836 RESID 10 (D): H 7.706 7.706 8.744 -1.038 RESID 11 (A): N 123.686 123.686 121.897 1.789 RESID 11 (A): HA 3.782 3.782 3.842 -0.060 RESID 11 (A): C 178.260 178.260 179.179 -0.919 RESID 11 (A): CA 55.142 55.142 55.289 -0.147 RESID 11 (A): CB 18.293 18.293 18.405 -0.112 RESID 11 (A): H 8.896 8.896 7.709 1.187 RESID 12 (Q): N 117.521 117.521 117.940 -0.419 RESID 12 (Q): HA 4.000 4.000 4.151 -0.151 RESID 12 (Q): C 178.499 178.499 178.153 0.346 RESID 12 (Q): CA 60.102 60.102 58.548 1.554 RESID 12 (Q): CB 28.743 28.743 27.958 0.785 RESID 12 (Q): H 8.431 8.431 8.017 0.414 RESID 13 (E): N 118.578 118.578 119.448 -0.870 RESID 13 (E): HA 4.059 4.059 4.048 0.011 RESID 13 (E): C 178.352 178.352 179.050 -0.698 RESID 13 (E): CA 59.079 59.079 58.866 0.213 RESID 13 (E): CB 29.213 29.213 29.124 0.089 RESID 13 (E): H 7.234 7.234 7.684 -0.450 RESID 14 (L): N 119.848 119.848 119.065 0.783 RESID 14 (L): HA 3.891 3.891 4.107 -0.216 RESID 14 (L): C 180.773 180.773 179.292 1.481 RESID 14 (L): CA 57.958 57.958 57.255 0.703 RESID 14 (L): CB 41.715 41.715 42.002 -0.287 RESID 14 (L): H 7.582 7.582 7.721 -0.139 RESID 15 (I): N 122.392 122.392 118.655 3.737 RESID 15 (I): HA 3.924 3.924 3.660 0.264 RESID 15 (I): C 180.109 180.109 177.220 2.889 RESID 15 (I): CA 64.663 64.663 64.360 0.303 RESID 15 (I): CB 38.900 38.900 37.726 1.174 RESID 15 (I): H 8.772 8.772 7.803 0.969 RESID 16 (A): N 123.856 123.856 119.972 3.884 RESID 16 (A): HA 4.183 4.183 4.260 -0.077 RESID 16 (A): C 179.100 179.100 178.527 0.573 RESID 16 (A): CA 54.806 54.806 53.750 1.056 RESID 16 (A): CB 17.646 17.646 18.739 -1.093 RESID 16 (A): H 7.808 7.808 7.383 0.425 RESID 17 (R): N 115.329 115.329 119.221 -3.892 RESID 17 (R): HA 4.404 4.404 4.321 0.083 RESID 17 (R): C 176.446 176.446 177.086 -0.640 RESID 17 (R): CA 56.015 56.015 56.983 -0.967 RESID 17 (R): CB 30.676 30.676 31.315 -0.639 RESID 17 (R): H 7.280 7.280 8.425 -1.145 RESID 18 (G): N 107.395 107.395 105.075 2.320 RESID 18 (G): C 174.072 174.072 173.336 0.736 RESID 18 (G): CA 45.218 45.218 44.579 0.639 RESID 18 (G): H 7.795 7.795 8.172 -0.377 RESID 19 (A): N 123.197 123.197 122.231 0.966 RESID 19 (A): HA 4.217 4.217 4.520 -0.303 RESID 19 (A): C 176.261 176.261 176.777 -0.516 RESID 19 (A): CA 52.674 52.674 51.658 1.016 RESID 19 (A): CB 19.411 19.411 20.315 -0.904 RESID 19 (A): H 7.980 7.980 7.410 0.570 RESID 20 (K): N 118.629 118.629 119.636 -1.007 RESID 20 (K): HA 4.308 4.308 4.540 -0.232 RESID 20 (K): C 173.981 173.981 174.793 -0.812 RESID 20 (K): CA 53.820 53.820 55.393 -1.573 RESID 20 (K): CB 33.571 33.571 34.151 -0.580 RESID 20 (K): H 7.589 7.589 8.205 -0.616 RESID 21 (L): N 126.686 126.686 126.204 0.482 RESID 21 (L): HA 5.154 5.154 4.872 0.282 RESID 21 (L): C 174.076 174.076 175.800 -1.724 RESID 21 (L): CA 53.262 53.262 54.575 -1.313 RESID 21 (L): CB 44.350 44.350 43.172 1.178 RESID 21 (L): H 8.812 8.812 8.816 -0.004 RESID 22 (I): N 127.566 127.566 122.066 5.500 RESID 22 (I): HA 4.678 4.678 4.835 -0.157 RESID 22 (I): C 173.136 173.136 173.537 -0.401 RESID 22 (I): CA 60.160 60.160 59.603 0.557 RESID 22 (I): CB 39.842 39.842 41.699 -1.857 RESID 22 (I): H 9.416 9.416 9.033 0.383 RESID 23 (D): N 129.217 129.217 122.950 6.267 RESID 23 (D): HA 3.806 3.806 4.928 -1.122 RESID 23 (D): C 176.042 176.042 175.781 0.261 RESID 23 (D): CA 52.005 52.005 51.149 0.856 RESID 23 (D): CB 42.984 42.984 43.300 -0.316 RESID 23 (D): H 8.619 8.619 8.308 0.311 RESID 24 (I): N 115.522 115.522 119.344 -3.822 RESID 24 (I): HA 5.255 5.255 4.823 0.432 RESID 24 (I): C 178.920 178.920 176.917 2.003 RESID 24 (I): CA 60.188 60.188 61.351 -1.163 RESID 24 (I): CB 38.015 38.015 39.648 -1.633 RESID 24 (I): H 7.877 7.877 7.545 0.332 RESID 25 (R): N 124.317 124.317 122.262 2.055 RESID 25 (R): HA 4.170 4.170 3.838 0.332 RESID 25 (R): C 171.756 171.756 175.264 -3.508 RESID 25 (R): CA 56.547 56.547 57.735 -1.188 RESID 25 (R): CB 30.897 30.897 29.004 1.893 RESID 25 (R): H 8.235 8.235 8.328 -0.093 RESID 26 (D): N 112.059 112.059 120.113 -8.054 RESID 26 (D): HA 4.609 4.609 4.846 -0.237 RESID 26 (D): C 177.934 177.934 176.691 1.243 RESID 26 (D): CA 54.398 54.398 52.825 1.573 RESID 26 (D): CB 42.029 42.029 42.522 -0.493 RESID 26 (D): H 7.730 7.730 8.337 -0.607 RESID 27 (A): N 121.435 121.435 127.535 -6.100 RESID 27 (A): HA 3.959 3.959 3.897 0.062 RESID 27 (A): C 179.388 179.388 178.648 0.740 RESID 27 (A): CA 55.829 55.829 55.561 0.268 RESID 27 (A): CB 18.572 18.572 18.196 0.376 RESID 27 (A): H 8.797 8.797 8.909 -0.113 RESID 28 (D): N 114.759 114.759 118.093 -3.334 RESID 28 (D): HA 4.314 4.314 4.410 -0.096 RESID 28 (D): C 178.738 178.738 178.801 -0.063 RESID 28 (D): CA 56.997 56.997 57.246 -0.249 RESID 28 (D): CB 39.811 39.811 40.160 -0.349 RESID 28 (D): H 8.755 8.755 8.647 0.108 RESID 29 (E): N 119.562 119.562 118.398 1.164 RESID 29 (E): HA 4.116 4.116 4.321 -0.205 RESID 29 (E): C 178.473 178.473 178.743 -0.270 RESID 29 (E): CA 58.928 58.928 58.122 0.806 RESID 29 (E): CB 29.395 29.395 30.038 -0.643 RESID 29 (E): H 7.446 7.446 8.919 -1.473 RESID 30 (Y): N 120.494 120.494 121.553 -1.059 RESID 30 (Y): HA 4.092 4.092 4.607 -0.515 RESID 30 (Y): C 176.988 176.988 178.178 -1.190 RESID 30 (Y): CA 60.931 60.931 61.150 -0.219 RESID 30 (Y): CB 39.534 39.534 38.910 0.624 RESID 30 (Y): H 7.545 7.545 7.417 0.128 RESID 31 (L): N 118.227 118.227 119.918 -1.691 RESID 31 (L): HA 3.916 3.916 3.914 0.002 RESID 31 (L): C 178.824 178.824 178.074 0.750 RESID 31 (L): CA 57.444 57.444 58.416 -0.972 RESID 31 (L): CB 41.941 41.941 42.256 -0.315 RESID 31 (L): H 8.235 8.235 8.931 -0.696 RESID 32 (R): N 117.334 117.334 116.337 0.997 RESID 32 (R): HA 4.112 4.112 4.096 0.016 RESID 32 (R): C 177.008 177.008 176.181 0.827 RESID 32 (R): CA 59.366 59.366 58.063 1.303 RESID 32 (R): CB 30.938 30.938 30.529 0.409 RESID 32 (R): H 7.133 7.133 7.543 -0.410 RESID 33 (E): N 117.282 117.282 117.507 -0.225 RESID 33 (E): HA 4.893 4.893 4.568 0.325 RESID 33 (E): C 173.503 173.503 173.868 -0.365 RESID 33 (E): CA 56.291 56.291 56.162 0.129 RESID 33 (E): CB 32.248 32.248 32.779 -0.531 RESID 33 (E): H 7.521 7.521 7.241 0.280 RESID 34 (H): N 117.828 117.828 119.349 -1.521 RESID 34 (H): HA 4.627 4.627 4.103 0.524 RESID 34 (H): C 171.950 171.950 172.973 -1.023 RESID 34 (H): CA 54.304 54.304 53.043 1.261 RESID 34 (H): CB 30.712 30.712 33.171 -2.459 RESID 34 (H): H 8.354 8.354 9.073 -0.719 RESID 35 (I): N 126.965 126.965 118.173 8.792 RESID 35 (I): HA 3.973 3.973 4.273 -0.300 RESID 35 (I): CA 60.500 60.500 57.738 2.762 RESID 35 (I): CB 38.822 38.822 39.423 -0.601 RESID 35 (I): H 10.032 10.032 7.472 2.560 RESID 36 (P): HA 4.033 4.033 4.578 -0.545 RESID 36 (P): C 177.308 177.308 175.973 1.335 RESID 36 (P): CA 66.191 66.191 63.509 2.682 RESID 36 (P): CB 31.701 31.701 31.428 0.273 RESID 37 (E): N 113.735 113.735 117.397 -3.662 RESID 37 (E): HA 4.083 4.083 4.554 -0.471 RESID 37 (E): C 176.274 176.274 174.634 1.640 RESID 37 (E): CA 58.285 58.285 55.927 2.358 RESID 37 (E): CB 28.895 28.895 29.823 -0.928 RESID 37 (E): H 8.625 8.625 8.328 0.297 RESID 38 (A): N 122.325 122.325 120.994 1.331 RESID 38 (A): HA 4.484 4.484 4.870 -0.386 RESID 38 (A): C 178.043 178.043 175.886 2.157 RESID 38 (A): CA 52.385 52.385 51.422 0.963 RESID 38 (A): CB 21.151 21.151 21.870 -0.719 RESID 38 (A): H 8.160 8.160 7.428 0.732 RESID 39 (D): N 123.726 123.726 122.301 1.425 RESID 39 (D): HA 4.856 4.856 4.863 -0.007 RESID 39 (D): C 174.077 174.077 174.773 -0.696 RESID 39 (D): CA 53.498 53.498 53.936 -0.438 RESID 39 (D): CB 45.176 45.176 42.727 2.450 RESID 39 (D): H 9.095 9.095 8.566 0.529 RESID 40 (L): N 123.111 123.111 123.598 -0.487 RESID 40 (L): HA 4.339 4.339 4.578 -0.239 RESID 40 (L): C 176.159 176.159 175.717 0.442 RESID 40 (L): CA 54.766 54.766 53.766 1.000 RESID 40 (L): CB 41.988 41.988 44.067 -2.079 RESID 40 (L): H 8.199 8.199 8.348 -0.149 RESID 41 (A): N 130.678 130.678 129.572 1.106 RESID 41 (A): HA 4.430 4.430 4.639 -0.209 RESID 41 (A): CA 49.844 49.844 50.606 -0.762 RESID 41 (A): CB 18.765 18.765 20.060 -1.295 RESID 41 (A): H 8.705 8.705 8.917 -0.212 RESID 42 (P): HA 4.133 4.133 4.487 -0.354 RESID 42 (P): C 178.946 178.946 177.883 1.063 RESID 42 (P): CA 62.119 62.119 62.760 -0.641 RESID 42 (P): CB 33.383 33.383 32.210 1.173 RESID 43 (L): N 124.604 124.604 120.467 4.137 RESID 43 (L): HA 3.881 3.881 4.080 -0.199 RESID 43 (L): C 176.869 176.869 178.323 -1.454 RESID 43 (L): CA 58.639 58.639 57.827 0.812 RESID 43 (L): CB 41.848 41.848 41.384 0.464 RESID 43 (L): H 8.330 8.330 8.601 -0.271 RESID 44 (S): N 110.167 110.167 113.689 -3.522 RESID 44 (S): HA 4.147 4.147 4.234 -0.087 RESID 44 (S): C 177.107 177.107 176.016 1.091 RESID 44 (S): CA 61.043 61.043 60.738 0.305 RESID 44 (S): CB 61.765 61.765 63.183 -1.418 RESID 44 (S): H 8.553 8.553 8.316 0.237 RESID 45 (V): N 123.549 123.549 119.269 4.280 RESID 45 (V): HA 3.825 3.825 4.065 -0.240 RESID 45 (V): C 178.328 178.328 176.757 1.571 RESID 45 (V): CA 65.576 65.576 63.685 1.891 RESID 45 (V): CB 31.889 31.889 30.781 1.108 RESID 45 (V): H 7.181 7.181 7.436 -0.255 RESID 46 (L): N 120.336 120.336 121.681 -1.345 RESID 46 (L): HA 3.826 3.826 4.167 -0.341 RESID 46 (L): C 179.996 179.996 178.791 1.205 RESID 46 (L): CA 57.602 57.602 58.500 -0.898 RESID 46 (L): CB 41.691 41.691 42.168 -0.477 RESID 46 (L): H 8.040 8.040 7.668 0.372 RESID 47 (E): N 115.713 115.713 117.355 -1.642 RESID 47 (E): HA 3.820 3.820 3.946 -0.126 RESID 47 (E): C 177.029 177.029 178.087 -1.058 RESID 47 (E): CA 59.317 59.317 58.975 0.342 RESID 47 (E): CB 30.526 30.526 29.581 0.945 RESID 47 (E): H 8.567 8.567 8.022 0.545 RESID 48 (Q): N 116.740 116.740 116.983 -0.243 RESID 48 (Q): HA 4.281 4.281 4.243 0.038 RESID 48 (Q): C 177.605 177.605 176.871 0.734 RESID 48 (Q): CA 57.827 57.827 57.469 0.357 RESID 48 (Q): CB 29.985 29.985 29.328 0.657 RESID 48 (Q): H 7.472 7.472 7.770 -0.298 RESID 49 (S): N 111.004 111.004 113.988 -2.984 RESID 49 (S): HA 4.648 4.648 4.518 0.130 RESID 49 (S): C 174.859 174.859 174.459 0.400 RESID 49 (S): CA 58.406 58.406 58.715 -0.309 RESID 49 (S): CB 64.758 64.758 64.499 0.259 RESID 49 (S): H 8.657 8.657 7.535 1.122 RESID 50 (G): N 110.839 110.839 109.634 1.205 RESID 50 (G): C 172.398 172.398 173.175 -0.777 RESID 50 (G): CA 44.444 44.444 44.784 -0.340 RESID 50 (G): H 7.846 7.846 7.841 0.005 RESID 51 (L): N 121.009 121.009 125.317 -4.308 RESID 51 (L): HA 4.244 4.244 4.745 -0.501 RESID 51 (L): CA 52.593 52.593 51.481 1.111 RESID 51 (L): CB 43.381 43.381 42.245 1.136 RESID 51 (L): H 8.647 8.647 8.060 0.587 RESID 52 (P): HA 4.349 4.349 4.221 0.128 RESID 52 (P): C 177.247 177.247 178.238 -0.991 RESID 52 (P): CA 62.980 62.980 64.716 -1.736 RESID 52 (P): CB 32.423 32.423 31.393 1.030 RESID 53 (A): N 126.595 126.595 121.881 4.714 RESID 53 (A): HA 3.870 3.870 4.088 -0.218 RESID 53 (A): C 180.484 180.484 179.684 0.800 RESID 53 (A): CA 55.829 55.829 54.865 0.964 RESID 53 (A): CB 18.248 18.248 18.092 0.156 RESID 53 (A): H 8.643 8.643 8.333 0.310 RESID 54 (K): N 113.898 113.898 118.546 -4.648 RESID 54 (K): HA 4.167 4.167 4.150 0.017 RESID 54 (K): C 176.704 176.704 177.955 -1.251 RESID 54 (K): CA 57.893 57.893 58.501 -0.608 RESID 54 (K): CB 31.892 31.892 32.347 -0.455 RESID 54 (K): H 8.442 8.442 7.658 0.784 RESID 55 (L): N 117.932 117.932 118.362 -0.430 RESID 55 (L): HA 4.308 4.308 4.459 -0.151 RESID 55 (L): C 174.589 174.589 177.638 -3.049 RESID 55 (L): CA 54.003 54.003 55.141 -1.138 RESID 55 (L): CB 41.649 41.649 42.077 -0.428 RESID 55 (L): H 7.805 7.805 8.227 -0.422 RESID 56 (R): N 116.873 116.873 118.055 -1.182 RESID 56 (R): HA 4.006 4.006 4.125 -0.119 RESID 56 (R): C 175.542 175.542 176.171 -0.629 RESID 56 (R): CA 57.428 57.428 57.607 -0.179 RESID 56 (R): CB 29.651 29.651 29.890 -0.239 RESID 56 (R): H 6.971 6.971 8.196 -1.225 RESID 57 (H): N 122.622 122.622 115.664 6.958 RESID 57 (H): HA 4.596 4.596 4.743 -0.147 RESID 57 (H): C 173.855 173.855 174.074 -0.219 RESID 57 (H): CA 55.780 55.780 55.146 0.634 RESID 57 (H): CB 33.878 33.878 31.794 2.084 RESID 57 (H): H 7.281 7.281 7.321 -0.040 RESID 58 (E): N 120.479 120.479 118.719 1.760 RESID 58 (E): HA 4.052 4.052 4.383 -0.331 RESID 58 (E): C 176.762 176.762 174.546 2.216 RESID 58 (E): CA 59.634 59.634 57.293 2.341 RESID 58 (E): CB 29.931 29.931 31.433 -1.502 RESID 58 (E): H 7.626 7.626 8.300 -0.674 RESID 59 (Q): N 118.110 118.110 119.241 -1.131 RESID 59 (Q): HA 5.479 5.479 5.329 0.150 RESID 59 (Q): C 174.322 174.322 175.063 -0.741 RESID 59 (Q): CA 55.486 55.486 54.939 0.547 RESID 59 (Q): CB 33.151 33.151 31.413 1.738 RESID 59 (Q): H 8.560 8.560 7.791 0.769 RESID 60 (I): N 122.789 122.789 122.766 0.023 RESID 60 (I): HA 4.531 4.531 4.779 -0.248 RESID 60 (I): C 173.352 173.352 174.490 -1.138 RESID 60 (I): CA 59.794 59.794 60.398 -0.604 RESID 60 (I): CB 43.188 43.188 42.286 0.902 RESID 60 (I): H 8.735 8.735 8.114 0.621 RESID 61 (I): N 125.871 125.871 120.906 4.965 RESID 61 (I): HA 5.002 5.002 5.071 -0.069 RESID 61 (I): C 175.195 175.195 174.491 0.704 RESID 61 (I): CA 58.419 58.419 59.821 -1.402 RESID 61 (I): CB 40.270 40.270 41.719 -1.449 RESID 61 (I): H 9.057 9.057 9.218 -0.161 RESID 62 (F): N 123.742 123.742 124.959 -1.217 RESID 62 (F): HA 5.810 5.810 5.788 0.022 RESID 62 (F): C 176.135 176.135 174.873 1.262 RESID 62 (F): CA 56.960 56.960 56.098 0.862 RESID 62 (F): CB 43.352 43.352 43.124 0.228 RESID 62 (F): H 8.977 8.977 8.350 0.627 RESID 63 (H): N 116.939 116.939 118.591 -1.652 RESID 63 (H): HA 5.979 5.979 5.166 0.813 RESID 63 (H): C 171.108 171.108 174.048 -2.940 RESID 63 (H): CA 54.115 54.115 54.219 -0.104 RESID 63 (H): CB 36.861 36.861 32.112 4.749 RESID 63 (H): H 9.298 9.298 8.614 0.684 RESID 64 (C): N 119.251 119.251 121.335 -2.084 RESID 64 (C): HA 5.044 5.044 5.049 -0.005 RESID 64 (C): C 177.438 177.438 175.728 1.710 RESID 64 (C): CA 56.886 56.886 57.068 -0.182 RESID 64 (C): CB 29.425 29.425 31.056 -1.631 RESID 64 (C): H 8.156 8.156 8.701 -0.545 RESID 65 (Q): N 125.627 125.627 124.339 1.288 RESID 65 (Q): HA 4.220 4.220 3.870 0.350 RESID 65 (Q): C 174.440 174.440 176.902 -2.462 RESID 65 (Q): CA 59.788 59.788 59.865 -0.078 RESID 65 (Q): CB 29.370 29.370 28.785 0.586 RESID 65 (Q): H 8.937 8.937 8.943 -0.006 RESID 66 (A): N 118.880 118.880 118.341 0.539 RESID 66 (A): HA 5.115 5.115 4.729 0.386 RESID 66 (A): C 177.625 177.625 177.835 -0.210 RESID 66 (A): CA 50.744 50.744 53.372 -2.628 RESID 66 (A): CB 20.658 20.658 19.852 0.806 RESID 66 (A): H 9.024 9.024 8.228 0.796 RESID 67 (G): N 112.878 112.878 104.341 8.537 RESID 67 (G): C 174.810 174.810 175.459 -0.649 RESID 67 (G): CA 45.642 45.642 45.499 0.143 RESID 67 (G): H 8.845 8.845 8.097 0.748 RESID 68 (K): N 120.133 120.133 121.740 -1.607 RESID 68 (K): HA 4.158 4.158 4.081 0.077 RESID 68 (K): C 177.939 177.939 178.543 -0.604 RESID 68 (K): CA 58.811 58.811 58.396 0.415 RESID 68 (K): CB 32.796 32.796 32.242 0.554 RESID 68 (K): H 7.936 7.936 8.333 -0.397 RESID 69 (R): N 125.804 125.804 118.498 7.306 RESID 69 (R): HA 4.217 4.217 4.126 0.091 RESID 69 (R): C 180.944 180.944 178.119 2.825 RESID 69 (R): CA 60.010 60.010 60.617 -0.607 RESID 69 (R): CB 30.974 30.974 29.610 1.364 RESID 69 (R): H 8.981 8.981 8.429 0.552 RESID 70 (T): N 116.681 116.681 115.123 1.558 RESID 70 (T): HA 3.607 3.607 3.924 -0.317 RESID 70 (T): C 176.434 176.434 176.510 -0.076 RESID 70 (T): CA 65.914 65.914 66.477 -0.563 RESID 70 (T): CB 68.169 68.169 68.530 -0.361 RESID 70 (T): H 10.382 10.382 8.229 2.153 RESID 71 (S): N 113.046 113.046 114.923 -1.877 RESID 71 (S): HA 3.993 3.993 4.189 -0.196 RESID 71 (S): C 177.594 177.594 175.861 1.733 RESID 71 (S): CA 62.500 62.500 61.235 1.265 RESID 71 (S): H 7.346 7.346 7.939 -0.593 RESID 72 (N): N 117.540 117.540 118.536 -0.996 RESID 72 (N): HA 4.598 4.598 4.656 -0.058 RESID 72 (N): C 175.595 175.595 177.097 -1.502 RESID 72 (N): CA 55.147 55.147 55.888 -0.741 RESID 72 (N): CB 38.821 38.821 38.908 -0.088 RESID 72 (N): H 8.078 8.078 7.796 0.282 RESID 73 (N): N 114.869 114.869 118.593 -3.724 RESID 73 (N): HA 5.159 5.159 4.546 0.613 RESID 73 (N): C 174.375 174.375 176.168 -1.793 RESID 73 (N): CA 52.976 52.976 54.365 -1.389 RESID 73 (N): CB 39.862 39.862 38.806 1.056 RESID 73 (N): H 7.290 7.290 8.773 -1.483 RESID 74 (A): N 124.647 124.647 122.864 1.783 RESID 74 (A): HA 3.721 3.721 3.910 -0.189 RESID 74 (A): C 177.908 177.908 179.064 -1.156 RESID 74 (A): CA 57.085 57.085 55.345 1.740 RESID 74 (A): CB 19.427 19.427 18.220 1.208 RESID 74 (A): H 7.105 7.105 8.726 -1.621 RESID 75 (D): N 114.917 114.917 117.184 -2.267 RESID 75 (D): HA 4.250 4.250 4.453 -0.203 RESID 75 (D): C 179.100 179.100 178.615 0.485 RESID 75 (D): CA 57.236 57.236 56.970 0.266 RESID 75 (D): CB 39.783 39.783 40.402 -0.619 RESID 75 (D): H 8.403 8.403 7.896 0.507 RESID 76 (K): N 121.888 121.888 119.665 2.223 RESID 76 (K): HA 4.053 4.053 4.148 -0.095 RESID 76 (K): C 178.832 178.832 178.988 -0.156 RESID 76 (K): CA 58.864 58.864 57.862 1.002 RESID 76 (K): CB 32.423 32.423 32.298 0.125 RESID 76 (K): H 7.652 7.652 7.901 -0.249 RESID 77 (L): N 118.644 118.644 120.591 -1.947 RESID 77 (L): HA 3.557 3.557 3.947 -0.390 RESID 77 (L): C 178.068 178.068 178.439 -0.371 RESID 77 (L): CA 57.692 57.692 57.943 -0.251 RESID 77 (L): CB 40.077 40.077 41.404 -1.327 RESID 77 (L): H 8.146 8.146 8.164 -0.018 RESID 78 (A): N 119.668 119.668 120.444 -0.776 RESID 78 (A): HA 3.990 3.990 3.939 0.051 RESID 78 (A): C 179.542 179.542 179.328 0.214 RESID 78 (A): CA 54.937 54.937 54.685 0.251 RESID 78 (A): CB 18.080 18.080 18.013 0.067 RESID 78 (A): H 8.136 8.136 8.030 0.106 RESID 79 (A): N 118.918 118.918 120.377 -1.459 RESID 79 (A): HA 4.139 4.139 4.121 0.018 RESID 79 (A): C 180.800 180.800 179.235 1.565 RESID 79 (A): CA 54.571 54.571 54.435 0.136 RESID 79 (A): CB 18.268 18.268 18.541 -0.273 RESID 79 (A): H 7.319 7.319 7.472 -0.153 RESID 80 (I): N 118.438 118.438 118.312 0.126 RESID 80 (I): HA 3.801 3.801 3.874 -0.073 RESID 80 (I): C 177.302 177.302 177.697 -0.395 RESID 80 (I): CA 64.252 64.252 63.462 0.791 RESID 80 (I): CB 39.115 39.115 38.171 0.944 RESID 80 (I): H 8.227 8.227 7.534 0.693 RESID 81 (A): N 117.917 117.917 121.703 -3.786 RESID 81 (A): HA 4.466 4.466 4.024 0.442 RESID 81 (A): C 176.153 176.153 177.332 -1.179 RESID 81 (A): CA 51.404 51.404 53.791 -2.388 RESID 81 (A): CB 20.200 20.200 18.998 1.202 RESID 81 (A): H 7.913 7.913 8.295 -0.382 RESID 82 (A): N 124.086 124.086 119.091 4.995 RESID 82 (A): HA 4.457 4.457 4.080 0.377 RESID 82 (A): CA 52.276 52.276 51.840 0.436 RESID 82 (A): CB 17.243 17.243 16.794 0.449 RESID 82 (A): H 7.223 7.223 7.302 -0.079 RESID 83 (P): HA 4.692 4.692 4.399 0.293 RESID 83 (P): C 175.169 175.169 175.422 -0.253 RESID 83 (P): CA 63.767 63.767 64.239 -0.472 RESID 83 (P): CB 32.624 32.624 29.657 2.967 RESID 84 (A): N 127.741 127.741 123.257 4.484 RESID 84 (A): HA 4.138 4.138 4.594 -0.456 RESID 84 (A): C 176.494 176.494 175.298 1.196 RESID 84 (A): CA 53.432 53.432 50.422 3.010 RESID 84 (A): CB 19.719 19.719 22.270 -2.551 RESID 84 (A): H 8.528 8.528 8.652 -0.124 RESID 85 (E): N 121.634 121.634 118.623 3.011 RESID 85 (E): HA 4.228 4.228 4.648 -0.420 RESID 85 (E): C 175.094 175.094 174.837 0.257 RESID 85 (E): CA 56.444 56.444 54.991 1.453 RESID 85 (E): CB 30.803 30.803 30.544 0.259 RESID 85 (E): H 8.166 8.166 8.454 -0.288 RESID 86 (I): N 122.543 122.543 123.130 -0.587 RESID 86 (I): HA 5.269 5.269 5.074 0.195 RESID 86 (I): C 174.463 174.463 174.586 -0.123 RESID 86 (I): CA 59.329 59.329 60.156 -0.827 RESID 86 (I): CB 40.546 40.546 41.309 -0.763 RESID 86 (I): H 7.925 7.925 8.294 -0.369 RESID 87 (F): N 122.457 122.457 122.686 -0.229 RESID 87 (F): HA 5.428 5.428 5.796 -0.368 RESID 87 (F): C 174.450 174.450 174.884 -0.434 RESID 87 (F): CA 55.029 55.029 55.973 -0.944 RESID 87 (F): CB 43.626 43.626 43.751 -0.125 RESID 87 (F): H 9.050 9.050 8.504 0.546 RESID 88 (L): N 119.959 119.959 118.316 1.643 RESID 88 (L): HA 5.358 5.358 5.123 0.235 RESID 88 (L): C 176.627 176.627 175.196 1.431 RESID 88 (L): CA 52.654 52.654 53.549 -0.895 RESID 88 (L): CB 43.094 43.094 46.050 -2.957 RESID 88 (L): H 8.824 8.824 8.688 0.136 RESID 89 (L): N 124.096 124.096 124.268 -0.172 RESID 89 (L): HA 4.432 4.432 4.867 -0.435 RESID 89 (L): C 176.693 176.693 175.912 0.781 RESID 89 (L): CA 55.385 55.385 54.262 1.123 RESID 89 (L): CB 43.537 43.537 43.249 0.288 RESID 89 (L): H 8.293 8.293 8.249 0.044 RESID 90 (E): N 102.942 102.942 127.683 -24.741 RESID 90 (E): HA 3.895 3.895 4.149 -0.254 RESID 90 (E): C 175.199 175.199 176.755 -1.556 RESID 90 (E): CA 58.586 58.586 58.724 -0.139 RESID 90 (E): CB 30.831 30.831 30.439 0.391 RESID 90 (E): H 9.394 9.394 8.716 0.678 RESID 91 (D): N 120.515 120.515 118.460 2.055 RESID 91 (D): HA 4.184 4.184 4.350 -0.166 RESID 91 (D): C 176.159 176.159 176.147 0.012 RESID 91 (D): CA 55.814 55.814 56.449 -0.635 RESID 91 (D): CB 39.033 39.033 40.160 -1.127 RESID 91 (D): H 9.210 9.210 8.995 0.215 RESID 92 (G): N 104.313 104.313 106.564 -2.251 RESID 92 (G): C 172.980 172.980 174.889 -1.909 RESID 92 (G): CA 46.946 46.946 44.546 2.400 RESID 92 (G): H 7.902 7.902 7.776 0.126 RESID 93 (I): N 121.445 121.445 122.335 -0.890 RESID 93 (I): HA 3.902 3.902 3.835 0.067 RESID 93 (I): C 176.528 176.528 176.625 -0.097 RESID 93 (I): CA 63.908 63.908 64.035 -0.127 RESID 93 (I): CB 38.416 38.416 38.169 0.247 RESID 93 (I): H 8.129 8.129 8.471 -0.342 RESID 94 (D): N 126.304 126.304 120.604 5.700 RESID 94 (D): HA 4.436 4.436 4.305 0.131 RESID 94 (D): C 180.174 180.174 178.417 1.757 RESID 94 (D): CA 58.351 58.351 58.248 0.103 RESID 94 (D): CB 39.223 39.223 40.272 -1.048 RESID 94 (D): H 9.161 9.161 8.106 1.055 RESID 95 (G): N 110.690 110.690 107.015 3.675 RESID 95 (G): C 176.108 176.108 176.255 -0.147 RESID 95 (G): CA 46.873 46.873 46.772 0.101 RESID 95 (G): H 8.080 8.080 8.118 -0.038 RESID 96 (W): N 126.965 126.965 123.099 3.866 RESID 96 (W): HA 3.795 3.795 4.446 -0.651 RESID 96 (W): C 177.058 177.058 176.337 0.721 RESID 96 (W): CA 61.633 61.633 59.612 2.021 RESID 96 (W): CB 29.512 29.512 29.681 -0.169 RESID 96 (W): H 8.007 8.007 7.558 0.449 RESID 97 (K): N 116.604 116.604 120.965 -4.361 RESID 97 (K): HA 4.090 4.090 4.165 -0.075 RESID 97 (K): C 182.010 182.010 179.358 2.652 RESID 97 (K): CA 59.776 59.776 59.206 0.570 RESID 97 (K): CB 32.208 32.208 32.560 -0.352 RESID 97 (K): H 8.696 8.696 8.400 0.296 RESID 98 (R): N 122.491 122.491 118.350 4.141 RESID 98 (R): HA 4.050 4.050 4.116 -0.066 RESID 98 (R): C 177.666 177.666 178.009 -0.343 RESID 98 (R): CA 59.509 59.509 57.966 1.543 RESID 98 (R): CB 30.471 30.471 30.559 -0.088 RESID 98 (R): H 8.280 8.280 8.394 -0.114 RESID 99 (A): N 119.546 119.546 118.569 0.977 RESID 99 (A): HA 4.276 4.276 4.177 0.099 RESID 99 (A): C 176.800 176.800 177.476 -0.676 RESID 99 (A): CA 52.254 52.254 51.793 0.461 RESID 99 (A): CB 18.270 18.270 18.377 -0.107 RESID 99 (A): H 7.519 7.519 7.422 0.097 RESID 100 (G): N 106.339 106.339 107.691 -1.352 RESID 100 (G): C 174.232 174.232 174.094 0.138 RESID 100 (G): CA 45.050 45.050 45.808 -0.758 RESID 100 (G): H 7.926 7.926 7.316 0.610 RESID 101 (L): N 122.181 122.181 122.345 -0.164 RESID 101 (L): HA 4.286 4.286 4.363 -0.077 RESID 101 (L): CA 53.183 53.183 50.812 2.371 RESID 101 (L): CB 37.320 37.320 42.738 -5.418 RESID 101 (L): H 6.976 6.976 7.290 -0.314 RESID 102 (P): HA 4.476 4.476 4.313 0.163 RESID 102 (P): C 177.424 177.424 175.732 1.692 RESID 102 (P): CA 64.014 64.014 64.206 -0.192 RESID 102 (P): CB 33.200 33.200 32.048 1.152 RESID 103 (V): N 110.512 110.512 119.897 -9.385 RESID 103 (V): HA 4.643 4.643 4.305 0.338 RESID 103 (V): C 174.297 174.297 174.065 0.232 RESID 103 (V): CA 59.693 59.693 60.096 -0.403 RESID 103 (V): CB 35.980 35.980 36.128 -0.148 RESID 103 (V): H 8.073 8.073 8.153 -0.080 RESID 104 (A): N 125.898 125.898 129.477 -3.579 RESID 104 (A): HA 4.550 4.550 4.632 -0.082 RESID 104 (A): C 176.190 176.190 174.625 1.565 RESID 104 (A): CA 50.699 50.699 51.077 -0.378 RESID 104 (A): CB 19.534 19.534 22.051 -2.517 RESID 104 (A): H 8.996 8.996 8.752 0.244 RESID 105 (V): N 119.534 119.534 122.182 -2.648 RESID 105 (V): HA 4.615 4.615 4.135 0.480 RESID 105 (V): C 175.576 175.576 175.525 0.051 RESID 105 (V): CA 60.234 60.234 60.640 -0.406 RESID 105 (V): CB 34.683 34.683 32.813 1.869 RESID 105 (V): H 8.276 8.276 8.302 -0.026 RESID 106 (N): N 123.346 123.346 126.632 -3.286 RESID 106 (N): HA 4.748 4.748 4.777 -0.029 RESID 106 (N): C 173.877 173.877 174.166 -0.289 RESID 106 (N): CA 53.465 53.465 53.385 0.080 RESID 106 (N): CB 39.424 39.424 39.138 0.286 RESID 106 (N): H 8.190 8.190 8.418 -0.228 N HA C CA CB H RESID 3 (L): 4.390 -0.022 0.222 -0.770 2.350 0.509 RESID 4 (T): -3.220 -0.317 0.632 1.064 -1.281 -0.343 RESID 5 (T): 6.132 0.684 0.215 0.513 -0.514 0.164 RESID 6 (I): -0.526 0.500 -0.203 -1.155 -0.108 -0.351 RESID 7 (S): 4.279 -0.413 ----- 1.629 -0.499 0.936 RESID 8 (P): ----- -0.155 -1.601 1.098 0.879 ----- RESID 9 (H): 0.538 -0.246 1.169 2.205 -0.231 -0.349 RESID 10 (D): -0.295 -0.521 1.350 0.379 -0.836 -1.038 RESID 11 (A): 1.789 -0.060 -0.919 -0.147 -0.112 1.187 RESID 12 (Q): -0.419 -0.151 0.346 1.554 0.785 0.414 RESID 13 (E): -0.870 0.011 -0.698 0.213 0.089 -0.450 RESID 14 (L): 0.783 -0.216 1.481 0.703 -0.287 -0.139 RESID 15 (I): 3.737 0.264 2.889 0.303 1.174 0.969 RESID 16 (A): 3.884 -0.077 0.573 1.056 -1.093 0.425 RESID 17 (R): -3.892 0.083 -0.640 -0.967 -0.639 -1.145 RESID 18 (G): 2.320 ----- 0.736 0.639 ----- -0.377 RESID 19 (A): 0.966 -0.303 -0.516 1.016 -0.904 0.570 RESID 20 (K): -1.007 -0.232 -0.812 -1.573 -0.580 -0.616 RESID 21 (L): 0.482 0.282 -1.724 -1.313 1.178 -0.004 RESID 22 (I): 5.500 -0.157 -0.401 0.557 -1.857 0.383 RESID 23 (D): 6.267 -1.122 0.261 0.856 -0.316 0.311 RESID 24 (I): -3.822 0.432 2.003 -1.163 -1.633 0.332 RESID 25 (R): 2.055 0.332 -3.508 -1.188 1.893 -0.093 RESID 26 (D): -8.054 -0.237 1.243 1.573 -0.493 -0.607 RESID 27 (A): -6.100 0.062 0.740 0.268 0.376 -0.113 RESID 28 (D): -3.334 -0.096 -0.063 -0.249 -0.349 0.108 RESID 29 (E): 1.164 -0.205 -0.270 0.806 -0.643 -1.473 RESID 30 (Y): -1.059 -0.515 -1.190 -0.219 0.624 0.128 RESID 31 (L): -1.691 0.002 0.750 -0.972 -0.315 -0.696 RESID 32 (R): 0.997 0.016 0.827 1.303 0.409 -0.410 RESID 33 (E): -0.225 0.325 -0.365 0.129 -0.531 0.280 RESID 34 (H): -1.521 0.524 -1.023 1.261 -2.459 -0.719 RESID 35 (I): 8.792 -0.300 ----- 2.762 -0.601 2.560 RESID 36 (P): ----- -0.545 1.335 2.682 0.273 ----- RESID 37 (E): -3.662 -0.471 1.640 2.358 -0.928 0.297 RESID 38 (A): 1.331 -0.386 2.157 0.963 -0.719 0.732 RESID 39 (D): 1.425 -0.007 -0.696 -0.438 2.450 0.529 RESID 40 (L): -0.487 -0.239 0.442 1.000 -2.079 -0.149 RESID 41 (A): 1.106 -0.209 ----- -0.762 -1.295 -0.212 RESID 42 (P): ----- -0.354 1.063 -0.641 1.173 ----- RESID 43 (L): 4.137 -0.199 -1.454 0.812 0.464 -0.271 RESID 44 (S): -3.522 -0.087 1.091 0.305 -1.418 0.237 RESID 45 (V): 4.280 -0.240 1.571 1.891 1.108 -0.255 RESID 46 (L): -1.345 -0.341 1.205 -0.898 -0.477 0.372 RESID 47 (E): -1.642 -0.126 -1.058 0.342 0.945 0.545 RESID 48 (Q): -0.243 0.038 0.734 0.357 0.657 -0.298 RESID 49 (S): -2.984 0.130 0.400 -0.309 0.259 1.122 RESID 50 (G): 1.205 ----- -0.777 -0.340 ----- 0.005 RESID 51 (L): -4.308 -0.501 ----- 1.111 1.136 0.587 RESID 52 (P): ----- 0.128 -0.991 -1.736 1.030 ----- RESID 53 (A): 4.714 -0.218 0.800 0.964 0.156 0.310 RESID 54 (K): -4.648 0.017 -1.251 -0.608 -0.455 0.784 RESID 55 (L): -0.430 -0.151 -3.049 -1.138 -0.428 -0.422 RESID 56 (R): -1.182 -0.119 -0.629 -0.179 -0.239 -1.225 RESID 57 (H): 6.958 -0.147 -0.219 0.634 2.084 -0.040 RESID 58 (E): 1.760 -0.331 2.216 2.341 -1.502 -0.674 RESID 59 (Q): -1.131 0.150 -0.741 0.547 1.738 0.769 RESID 60 (I): 0.023 -0.248 -1.138 -0.604 0.902 0.621 RESID 61 (I): 4.965 -0.069 0.704 -1.402 -1.449 -0.161 RESID 62 (F): -1.217 0.022 1.262 0.862 0.228 0.627 RESID 63 (H): -1.652 0.813 -2.940 -0.104 4.749 0.684 RESID 64 (C): -2.084 -0.005 1.710 -0.182 -1.631 -0.545 RESID 65 (Q): 1.288 0.350 -2.462 -0.078 0.586 -0.006 RESID 66 (A): 0.539 0.386 -0.210 -2.628 0.806 0.796 RESID 67 (G): 8.537 ----- -0.649 0.143 ----- 0.748 RESID 68 (K): -1.607 0.077 -0.604 0.415 0.554 -0.397 RESID 69 (R): 7.306 0.091 2.825 -0.607 1.364 0.552 RESID 70 (T): 1.558 -0.317 -0.076 -0.563 -0.361 2.153 RESID 71 (S): -1.877 -0.196 1.733 1.265 ----- -0.593 RESID 72 (N): -0.996 -0.058 -1.502 -0.741 -0.088 0.282 RESID 73 (N): -3.724 0.613 -1.793 -1.389 1.056 -1.483 RESID 74 (A): 1.783 -0.189 -1.156 1.740 1.208 -1.621 RESID 75 (D): -2.267 -0.203 0.485 0.266 -0.619 0.507 RESID 76 (K): 2.223 -0.095 -0.156 1.002 0.125 -0.249 RESID 77 (L): -1.947 -0.390 -0.371 -0.251 -1.327 -0.018 RESID 78 (A): -0.776 0.051 0.214 0.251 0.067 0.106 RESID 79 (A): -1.459 0.018 1.565 0.136 -0.273 -0.153 RESID 80 (I): 0.126 -0.073 -0.395 0.791 0.944 0.693 RESID 81 (A): -3.786 0.442 -1.179 -2.388 1.202 -0.382 RESID 82 (A): 4.995 0.377 ----- 0.436 0.449 -0.079 RESID 83 (P): ----- 0.293 -0.253 -0.472 2.967 ----- RESID 84 (A): 4.484 -0.456 1.196 3.010 -2.551 -0.124 RESID 85 (E): 3.011 -0.420 0.257 1.453 0.259 -0.288 RESID 86 (I): -0.587 0.195 -0.123 -0.827 -0.763 -0.369 RESID 87 (F): -0.229 -0.368 -0.434 -0.944 -0.125 0.546 RESID 88 (L): 1.643 0.235 1.431 -0.895 -2.957 0.136 RESID 89 (L): -0.172 -0.435 0.781 1.123 0.288 0.044 RESID 90 (E): -24.741 -0.254 -1.556 -0.139 0.391 0.678 RESID 91 (D): 2.055 -0.166 0.012 -0.635 -1.127 0.215 RESID 92 (G): -2.251 ----- -1.909 2.400 ----- 0.126 RESID 93 (I): -0.890 0.067 -0.097 -0.127 0.247 -0.342 RESID 94 (D): 5.700 0.131 1.757 0.103 -1.048 1.055 RESID 95 (G): 3.675 ----- -0.147 0.101 ----- -0.038 RESID 96 (W): 3.866 -0.651 0.721 2.021 -0.169 0.449 RESID 97 (K): -4.361 -0.075 2.652 0.570 -0.352 0.296 RESID 98 (R): 4.141 -0.066 -0.343 1.543 -0.088 -0.114 RESID 99 (A): 0.977 0.099 -0.676 0.461 -0.107 0.097 RESID 100 (G): -1.352 ----- 0.138 -0.758 ----- 0.610 RESID 101 (L): -0.164 -0.077 ----- 2.371 -5.418 -0.314 RESID 102 (P): ----- 0.163 1.692 -0.192 1.152 ----- RESID 103 (V): -9.385 0.338 0.232 -0.403 -0.148 -0.080 RESID 104 (A): -3.579 -0.082 1.565 -0.378 -2.517 0.244 RESID 105 (V): -2.648 0.480 0.051 -0.406 1.869 -0.026 RESID 106 (N): -3.286 -0.029 -0.289 0.080 0.286 -0.228 DATA CS_STAT_INFO N RMS: 4.199 ppm Count: 99 Average Difference: -0.055 +/- 4.220 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 111 Average Difference: 0.032 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.257 ppm Count: 99 Average Difference: -0.077 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 105 Average Difference: -0.262 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.330 ppm Count: 98 Average Difference: 0.033 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 99 Average Difference: -0.080 +/- 0.654 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.104 125.104 125.921 -0.817 RESID 2 (A): HA 4.287 4.287 4.513 -0.226 RESID 2 (A): C 176.800 176.800 177.271 -0.471 RESID 2 (A): CA 52.429 52.429 51.848 0.581 RESID 2 (A): CB 19.407 19.407 18.896 0.511 RESID 2 (A): H 8.344 8.344 8.173 0.171 RESID 3 (L): N 120.515 120.515 118.960 1.555 RESID 3 (L): HA 4.452 4.452 4.408 0.044 RESID 3 (L): C 176.497 176.497 176.441 0.056 RESID 3 (L): CA 54.698 54.698 55.283 -0.585 RESID 3 (L): CB 43.203 43.203 41.133 2.070 RESID 3 (L): H 8.070 8.070 7.605 0.465 RESID 4 (T): N 117.803 117.803 121.087 -3.284 RESID 4 (T): HA 4.480 4.480 4.780 -0.300 RESID 4 (T): C 173.872 173.872 173.986 -0.114 RESID 4 (T): CA 62.247 62.247 60.988 1.259 RESID 4 (T): CB 70.533 70.533 71.685 -1.152 RESID 4 (T): H 7.954 7.954 8.610 -0.656 RESID 5 (T): N 121.501 121.501 114.367 7.134 RESID 5 (T): HA 5.289 5.289 4.571 0.718 RESID 5 (T): C 174.162 174.162 173.587 0.575 RESID 5 (T): CA 62.102 62.102 61.602 0.499 RESID 5 (T): CB 69.457 69.457 69.684 -0.228 RESID 5 (T): H 8.640 8.640 8.425 0.215 RESID 6 (I): N 122.023 122.023 122.833 -0.810 RESID 6 (I): HA 4.988 4.988 4.513 0.475 RESID 6 (I): C 173.377 173.377 173.990 -0.613 RESID 6 (I): CA 58.611 58.611 59.818 -1.207 RESID 6 (I): CB 42.821 42.821 42.407 0.414 RESID 6 (I): H 8.977 8.977 9.342 -0.365 RESID 7 (S): N 122.659 122.659 118.861 3.798 RESID 7 (S): HA 4.768 4.768 5.110 -0.342 RESID 7 (S): CA 56.790 56.790 54.916 1.873 RESID 7 (S): CB 63.235 63.235 64.463 -1.228 RESID 7 (S): H 9.242 9.242 8.698 0.544 RESID 8 (P): HA 4.207 4.207 4.323 -0.116 RESID 8 (P): C 176.787 176.787 178.240 -1.453 RESID 8 (P): CA 66.443 66.443 65.397 1.046 RESID 8 (P): CB 32.724 32.724 31.872 0.852 RESID 9 (H): N 113.700 113.700 115.002 -1.302 RESID 9 (H): HA 3.990 3.990 4.346 -0.356 RESID 9 (H): C 178.123 178.123 177.034 1.089 RESID 9 (H): CA 60.827 60.827 58.897 1.930 RESID 9 (H): CB 29.552 29.552 29.872 -0.320 RESID 9 (H): H 8.172 8.172 8.259 -0.087 RESID 10 (D): N 120.665 120.665 120.102 0.563 RESID 10 (D): HA 4.369 4.369 4.530 -0.161 RESID 10 (D): C 179.100 179.100 177.920 1.180 RESID 10 (D): CA 57.071 57.071 57.236 -0.165 RESID 10 (D): CB 39.529 39.529 41.208 -1.679 RESID 10 (D): H 7.706 7.706 8.671 -0.965 RESID 11 (A): N 123.686 123.686 122.415 1.271 RESID 11 (A): HA 3.782 3.782 3.849 -0.067 RESID 11 (A): C 178.260 178.260 179.079 -0.819 RESID 11 (A): CA 55.142 55.142 55.393 -0.251 RESID 11 (A): CB 18.293 18.293 18.189 0.104 RESID 11 (A): H 8.896 8.896 7.558 1.338 RESID 12 (Q): N 117.521 117.521 117.977 -0.456 RESID 12 (Q): HA 4.000 4.000 4.046 -0.046 RESID 12 (Q): C 178.499 178.499 178.304 0.195 RESID 12 (Q): CA 60.102 60.102 59.466 0.636 RESID 12 (Q): CB 28.743 28.743 28.502 0.241 RESID 12 (Q): H 8.431 8.431 7.907 0.524 RESID 13 (E): N 118.578 118.578 117.642 0.936 RESID 13 (E): HA 4.059 4.059 4.018 0.041 RESID 13 (E): C 178.352 178.352 178.808 -0.456 RESID 13 (E): CA 59.079 59.079 58.775 0.304 RESID 13 (E): CB 29.213 29.213 28.993 0.220 RESID 13 (E): H 7.234 7.234 7.747 -0.513 RESID 14 (L): N 119.848 119.848 119.308 0.540 RESID 14 (L): HA 3.891 3.891 4.119 -0.228 RESID 14 (L): C 180.773 180.773 178.904 1.869 RESID 14 (L): CA 57.958 57.958 57.071 0.887 RESID 14 (L): CB 41.715 41.715 41.995 -0.280 RESID 14 (L): H 7.582 7.582 7.587 -0.005 RESID 15 (I): N 122.392 122.392 118.587 3.805 RESID 15 (I): HA 3.924 3.924 3.651 0.273 RESID 15 (I): C 180.109 180.109 177.814 2.295 RESID 15 (I): CA 64.663 64.663 64.440 0.223 RESID 15 (I): CB 38.900 38.900 37.708 1.192 RESID 15 (I): H 8.772 8.772 8.218 0.554 RESID 16 (A): N 123.856 123.856 119.651 4.205 RESID 16 (A): HA 4.183 4.183 4.187 -0.004 RESID 16 (A): C 179.100 179.100 178.549 0.551 RESID 16 (A): CA 54.806 54.806 53.820 0.986 RESID 16 (A): CB 17.646 17.646 18.667 -1.021 RESID 16 (A): H 7.808 7.808 7.431 0.377 RESID 17 (R): N 115.329 115.329 117.789 -2.460 RESID 17 (R): HA 4.404 4.404 4.354 0.050 RESID 17 (R): C 176.446 176.446 177.117 -0.671 RESID 17 (R): CA 56.015 56.015 56.823 -0.808 RESID 17 (R): CB 30.676 30.676 31.367 -0.691 RESID 17 (R): H 7.280 7.280 8.466 -1.186 RESID 18 (G): N 107.395 107.395 105.862 1.533 RESID 18 (G): C 174.072 174.072 173.814 0.258 RESID 18 (G): CA 45.218 45.218 44.541 0.677 RESID 18 (G): H 7.795 7.795 8.309 -0.514 RESID 19 (A): N 123.197 123.197 122.152 1.045 RESID 19 (A): HA 4.217 4.217 4.384 -0.167 RESID 19 (A): C 176.261 176.261 177.184 -0.923 RESID 19 (A): CA 52.674 52.674 52.251 0.423 RESID 19 (A): CB 19.411 19.411 20.131 -0.721 RESID 19 (A): H 7.980 7.980 7.487 0.493 RESID 20 (K): N 118.629 118.629 119.794 -1.165 RESID 20 (K): HA 4.308 4.308 4.460 -0.152 RESID 20 (K): C 173.981 173.981 174.686 -0.705 RESID 20 (K): CA 53.820 53.820 54.978 -1.158 RESID 20 (K): CB 33.571 33.571 33.419 0.152 RESID 20 (K): H 7.589 7.589 8.183 -0.594 RESID 21 (L): N 126.686 126.686 125.953 0.733 RESID 21 (L): HA 5.154 5.154 5.041 0.113 RESID 21 (L): C 174.076 174.076 176.082 -2.006 RESID 21 (L): CA 53.262 53.262 54.991 -1.729 RESID 21 (L): CB 44.350 44.350 42.926 1.424 RESID 21 (L): H 8.812 8.812 8.736 0.076 RESID 22 (I): N 127.566 127.566 122.060 5.506 RESID 22 (I): HA 4.678 4.678 4.946 -0.268 RESID 22 (I): C 173.136 173.136 173.761 -0.625 RESID 22 (I): CA 60.160 60.160 59.245 0.915 RESID 22 (I): CB 39.842 39.842 41.490 -1.648 RESID 22 (I): H 9.416 9.416 8.969 0.447 RESID 23 (D): N 129.217 129.217 124.023 5.194 RESID 23 (D): HA 3.806 3.806 5.010 -1.204 RESID 23 (D): C 176.042 176.042 175.236 0.806 RESID 23 (D): CA 52.005 52.005 52.328 -0.323 RESID 23 (D): CB 42.984 42.984 43.615 -0.631 RESID 23 (D): H 8.619 8.619 8.673 -0.054 RESID 24 (I): N 115.522 115.522 119.105 -3.583 RESID 24 (I): HA 5.255 5.255 4.850 0.405 RESID 24 (I): C 178.920 178.920 173.419 5.501 RESID 24 (I): CA 60.188 60.188 59.489 0.699 RESID 24 (I): CB 38.015 38.015 38.120 -0.104 RESID 24 (I): H 7.877 7.877 7.843 0.034 RESID 25 (R): N 124.317 124.317 123.031 1.286 RESID 25 (R): HA 4.170 4.170 4.494 -0.324 RESID 25 (R): C 171.756 171.756 174.243 -2.487 RESID 25 (R): CA 56.547 56.547 55.184 1.363 RESID 25 (R): CB 30.897 30.897 30.698 0.199 RESID 25 (R): H 8.235 8.235 7.712 0.523 RESID 26 (D): N 112.059 112.059 121.217 -9.158 RESID 26 (D): HA 4.609 4.609 4.937 -0.328 RESID 26 (D): C 177.934 177.934 177.005 0.929 RESID 26 (D): CA 54.398 54.398 53.245 1.153 RESID 26 (D): CB 42.029 42.029 40.593 1.436 RESID 26 (D): H 7.730 7.730 8.624 -0.894 RESID 27 (A): N 121.435 121.435 128.054 -6.619 RESID 27 (A): HA 3.959 3.959 3.942 0.017 RESID 27 (A): C 179.388 179.388 178.817 0.571 RESID 27 (A): CA 55.829 55.829 55.400 0.429 RESID 27 (A): CB 18.572 18.572 18.258 0.314 RESID 27 (A): H 8.797 8.797 8.927 -0.130 RESID 28 (D): N 114.759 114.759 118.000 -3.241 RESID 28 (D): HA 4.314 4.314 4.416 -0.102 RESID 28 (D): C 178.738 178.738 178.951 -0.213 RESID 28 (D): CA 56.997 56.997 57.135 -0.138 RESID 28 (D): CB 39.811 39.811 40.465 -0.654 RESID 28 (D): H 8.755 8.755 8.644 0.111 RESID 29 (E): N 119.562 119.562 118.656 0.906 RESID 29 (E): HA 4.116 4.116 4.207 -0.091 RESID 29 (E): C 178.473 178.473 178.663 -0.190 RESID 29 (E): CA 58.928 58.928 58.588 0.340 RESID 29 (E): CB 29.395 29.395 30.267 -0.872 RESID 29 (E): H 7.446 7.446 8.797 -1.351 RESID 30 (Y): N 120.494 120.494 119.911 0.583 RESID 30 (Y): HA 4.092 4.092 4.587 -0.495 RESID 30 (Y): C 176.988 176.988 177.435 -0.447 RESID 30 (Y): CA 60.931 60.931 60.383 0.548 RESID 30 (Y): CB 39.534 39.534 39.106 0.428 RESID 30 (Y): H 7.545 7.545 7.532 0.013 RESID 31 (L): N 118.227 118.227 119.808 -1.581 RESID 31 (L): HA 3.916 3.916 3.888 0.028 RESID 31 (L): C 178.824 178.824 178.341 0.483 RESID 31 (L): CA 57.444 57.444 58.096 -0.652 RESID 31 (L): CB 41.941 41.941 42.214 -0.273 RESID 31 (L): H 8.235 8.235 8.908 -0.673 RESID 32 (R): N 117.334 117.334 116.826 0.508 RESID 32 (R): HA 4.112 4.112 4.086 0.026 RESID 32 (R): C 177.008 177.008 175.827 1.181 RESID 32 (R): CA 59.366 59.366 58.269 1.097 RESID 32 (R): CB 30.938 30.938 30.749 0.189 RESID 32 (R): H 7.133 7.133 7.558 -0.425 RESID 33 (E): N 117.282 117.282 116.904 0.378 RESID 33 (E): HA 4.893 4.893 4.494 0.399 RESID 33 (E): C 173.503 173.503 173.843 -0.340 RESID 33 (E): CA 56.291 56.291 56.029 0.263 RESID 33 (E): CB 32.248 32.248 32.477 -0.229 RESID 33 (E): H 7.521 7.521 7.219 0.302 RESID 34 (H): N 117.828 117.828 120.048 -2.220 RESID 34 (H): HA 4.627 4.627 3.934 0.693 RESID 34 (H): C 171.950 171.950 173.094 -1.144 RESID 34 (H): CA 54.304 54.304 53.200 1.104 RESID 34 (H): CB 30.712 30.712 32.567 -1.855 RESID 34 (H): H 8.354 8.354 8.897 -0.543 RESID 35 (I): N 126.965 126.965 119.330 7.635 RESID 35 (I): HA 3.973 3.973 4.227 -0.254 RESID 35 (I): CA 60.500 60.500 58.009 2.491 RESID 35 (I): CB 38.822 38.822 38.665 0.157 RESID 35 (I): H 10.032 10.032 8.524 1.508 RESID 36 (P): HA 4.033 4.033 4.550 -0.517 RESID 36 (P): C 177.308 177.308 176.268 1.040 RESID 36 (P): CA 66.191 66.191 63.427 2.764 RESID 36 (P): CB 31.701 31.701 31.403 0.298 RESID 37 (E): N 113.735 113.735 117.575 -3.840 RESID 37 (E): HA 4.083 4.083 4.513 -0.430 RESID 37 (E): C 176.274 176.274 174.706 1.568 RESID 37 (E): CA 58.285 58.285 55.916 2.369 RESID 37 (E): CB 28.895 28.895 29.972 -1.077 RESID 37 (E): H 8.625 8.625 8.346 0.279 RESID 38 (A): N 122.325 122.325 121.006 1.319 RESID 38 (A): HA 4.484 4.484 4.622 -0.138 RESID 38 (A): C 178.043 178.043 175.239 2.804 RESID 38 (A): CA 52.385 52.385 51.141 1.244 RESID 38 (A): CB 21.151 21.151 21.685 -0.534 RESID 38 (A): H 8.160 8.160 7.352 0.808 RESID 39 (D): N 123.726 123.726 120.615 3.111 RESID 39 (D): HA 4.856 4.856 4.793 0.063 RESID 39 (D): C 174.077 174.077 175.122 -1.045 RESID 39 (D): CA 53.498 53.498 53.788 -0.290 RESID 39 (D): CB 45.176 45.176 43.600 1.576 RESID 39 (D): H 9.095 9.095 8.833 0.262 RESID 40 (L): N 123.111 123.111 125.027 -1.916 RESID 40 (L): HA 4.339 4.339 4.347 -0.008 RESID 40 (L): C 176.159 176.159 175.335 0.824 RESID 40 (L): CA 54.766 54.766 54.407 0.359 RESID 40 (L): CB 41.988 41.988 43.154 -1.166 RESID 40 (L): H 8.199 8.199 8.368 -0.169 RESID 41 (A): N 130.678 130.678 130.291 0.387 RESID 41 (A): HA 4.430 4.430 4.728 -0.298 RESID 41 (A): CA 49.844 49.844 49.543 0.301 RESID 41 (A): CB 18.765 18.765 19.752 -0.987 RESID 41 (A): H 8.705 8.705 8.300 0.405 RESID 42 (P): HA 4.133 4.133 4.437 -0.304 RESID 42 (P): C 178.946 178.946 177.920 1.026 RESID 42 (P): CA 62.119 62.119 63.003 -0.884 RESID 42 (P): CB 33.383 33.383 31.821 1.562 RESID 43 (L): N 124.604 124.604 124.431 0.173 RESID 43 (L): HA 3.881 3.881 3.876 0.005 RESID 43 (L): C 176.869 176.869 178.032 -1.163 RESID 43 (L): CA 58.639 58.639 58.090 0.549 RESID 43 (L): CB 41.848 41.848 41.456 0.392 RESID 43 (L): H 8.330 8.330 8.559 -0.229 RESID 44 (S): N 110.167 110.167 113.171 -3.004 RESID 44 (S): HA 4.147 4.147 4.137 0.010 RESID 44 (S): C 177.107 177.107 176.378 0.729 RESID 44 (S): CA 61.043 61.043 60.846 0.197 RESID 44 (S): CB 61.765 61.765 62.886 -1.121 RESID 44 (S): H 8.553 8.553 7.962 0.591 RESID 45 (V): N 123.549 123.549 123.096 0.453 RESID 45 (V): HA 3.825 3.825 3.833 -0.008 RESID 45 (V): C 178.328 178.328 177.130 1.198 RESID 45 (V): CA 65.576 65.576 66.156 -0.580 RESID 45 (V): CB 31.889 31.889 32.109 -0.220 RESID 45 (V): H 7.181 7.181 8.582 -1.401 RESID 46 (L): N 120.336 120.336 119.673 0.663 RESID 46 (L): HA 3.826 3.826 4.110 -0.284 RESID 46 (L): C 179.996 179.996 177.996 2.000 RESID 46 (L): CA 57.602 57.602 57.517 0.085 RESID 46 (L): CB 41.691 41.691 41.946 -0.254 RESID 46 (L): H 8.040 8.040 7.659 0.381 RESID 47 (E): N 115.713 115.713 118.088 -2.375 RESID 47 (E): HA 3.820 3.820 4.072 -0.252 RESID 47 (E): C 177.029 177.029 178.119 -1.090 RESID 47 (E): CA 59.317 59.317 58.828 0.489 RESID 47 (E): CB 30.526 30.526 29.882 0.644 RESID 47 (E): H 8.567 8.567 7.667 0.900 RESID 48 (Q): N 116.740 116.740 116.931 -0.191 RESID 48 (Q): HA 4.281 4.281 4.325 -0.044 RESID 48 (Q): C 177.605 177.605 178.013 -0.408 RESID 48 (Q): CA 57.827 57.827 56.925 0.902 RESID 48 (Q): CB 29.985 29.985 29.363 0.622 RESID 48 (Q): H 7.472 7.472 7.703 -0.231 RESID 49 (S): N 111.004 111.004 115.386 -4.382 RESID 49 (S): HA 4.648 4.648 4.299 0.349 RESID 49 (S): C 174.859 174.859 174.999 -0.140 RESID 49 (S): CA 58.406 58.406 60.044 -1.638 RESID 49 (S): CB 64.758 64.758 64.287 0.471 RESID 49 (S): H 8.657 8.657 8.215 0.442 RESID 50 (G): N 110.839 110.839 109.674 1.165 RESID 50 (G): C 172.398 172.398 173.093 -0.695 RESID 50 (G): CA 44.444 44.444 44.968 -0.524 RESID 50 (G): H 7.846 7.846 7.923 -0.077 RESID 51 (L): N 121.009 121.009 124.109 -3.100 RESID 51 (L): HA 4.244 4.244 4.827 -0.583 RESID 51 (L): CA 52.593 52.593 51.576 1.017 RESID 51 (L): CB 43.381 43.381 43.762 -0.381 RESID 51 (L): H 8.647 8.647 7.861 0.786 RESID 52 (P): HA 4.349 4.349 4.392 -0.043 RESID 52 (P): C 177.247 177.247 177.208 0.039 RESID 52 (P): CA 62.980 62.980 63.495 -0.515 RESID 52 (P): CB 32.423 32.423 30.092 2.331 RESID 53 (A): N 126.595 126.595 121.862 4.733 RESID 53 (A): HA 3.870 3.870 4.019 -0.149 RESID 53 (A): C 180.484 180.484 179.419 1.065 RESID 53 (A): CA 55.829 55.829 54.861 0.968 RESID 53 (A): CB 18.248 18.248 18.396 -0.148 RESID 53 (A): H 8.643 8.643 8.526 0.117 RESID 54 (K): N 113.898 113.898 119.199 -5.301 RESID 54 (K): HA 4.167 4.167 4.102 0.065 RESID 54 (K): C 176.704 176.704 178.613 -1.909 RESID 54 (K): CA 57.893 57.893 58.702 -0.809 RESID 54 (K): CB 31.892 31.892 32.362 -0.470 RESID 54 (K): H 8.442 8.442 7.828 0.614 RESID 55 (L): N 117.932 117.932 118.849 -0.917 RESID 55 (L): HA 4.308 4.308 4.307 0.001 RESID 55 (L): C 174.589 174.589 178.031 -3.442 RESID 55 (L): CA 54.003 54.003 56.492 -2.489 RESID 55 (L): CB 41.649 41.649 41.917 -0.268 RESID 55 (L): H 7.805 7.805 8.600 -0.795 RESID 56 (R): N 116.873 116.873 117.035 -0.162 RESID 56 (R): HA 4.006 4.006 4.324 -0.318 RESID 56 (R): C 175.542 175.542 176.196 -0.654 RESID 56 (R): CA 57.428 57.428 56.601 0.827 RESID 56 (R): CB 29.651 29.651 30.351 -0.700 RESID 56 (R): H 6.971 6.971 7.658 -0.687 RESID 57 (H): N 122.622 122.622 118.192 4.430 RESID 57 (H): HA 4.596 4.596 4.683 -0.087 RESID 57 (H): C 173.855 173.855 173.497 0.358 RESID 57 (H): CA 55.780 55.780 55.717 0.063 RESID 57 (H): CB 33.878 33.878 31.593 2.285 RESID 57 (H): H 7.281 7.281 7.539 -0.258 RESID 58 (E): N 120.479 120.479 118.211 2.268 RESID 58 (E): HA 4.052 4.052 4.375 -0.323 RESID 58 (E): C 176.762 176.762 174.758 2.004 RESID 58 (E): CA 59.634 59.634 57.109 2.525 RESID 58 (E): CB 29.931 29.931 31.358 -1.427 RESID 58 (E): H 7.626 7.626 8.488 -0.862 RESID 59 (Q): N 118.110 118.110 119.061 -0.951 RESID 59 (Q): HA 5.479 5.479 5.119 0.360 RESID 59 (Q): C 174.322 174.322 174.955 -0.633 RESID 59 (Q): CA 55.486 55.486 55.013 0.473 RESID 59 (Q): CB 33.151 33.151 31.549 1.602 RESID 59 (Q): H 8.560 8.560 7.987 0.573 RESID 60 (I): N 122.789 122.789 121.754 1.035 RESID 60 (I): HA 4.531 4.531 4.788 -0.257 RESID 60 (I): C 173.352 173.352 174.468 -1.116 RESID 60 (I): CA 59.794 59.794 59.880 -0.086 RESID 60 (I): CB 43.188 43.188 42.190 0.998 RESID 60 (I): H 8.735 8.735 8.001 0.734 RESID 61 (I): N 125.871 125.871 120.242 5.629 RESID 61 (I): HA 5.002 5.002 5.125 -0.123 RESID 61 (I): C 175.195 175.195 174.296 0.899 RESID 61 (I): CA 58.419 58.419 60.201 -1.782 RESID 61 (I): CB 40.270 40.270 41.354 -1.084 RESID 61 (I): H 9.057 9.057 8.756 0.301 RESID 62 (F): N 123.742 123.742 125.519 -1.777 RESID 62 (F): HA 5.810 5.810 5.175 0.635 RESID 62 (F): C 176.135 176.135 174.912 1.223 RESID 62 (F): CA 56.960 56.960 55.660 1.300 RESID 62 (F): CB 43.352 43.352 42.368 0.984 RESID 62 (F): H 8.977 8.977 8.413 0.564 RESID 63 (H): N 116.939 116.939 117.796 -0.857 RESID 63 (H): HA 5.979 5.979 5.063 0.916 RESID 63 (H): C 171.108 171.108 173.936 -2.828 RESID 63 (H): CA 54.115 54.115 54.395 -0.280 RESID 63 (H): CB 36.861 36.861 32.541 4.320 RESID 63 (H): H 9.298 9.298 7.849 1.449 RESID 64 (C): N 119.251 119.251 122.326 -3.075 RESID 64 (C): HA 5.044 5.044 4.918 0.126 RESID 64 (C): C 177.438 177.438 175.872 1.566 RESID 64 (C): CA 56.886 56.886 55.715 1.171 RESID 64 (C): CB 29.425 29.425 31.552 -2.127 RESID 64 (C): H 8.156 8.156 8.901 -0.745 RESID 65 (Q): N 125.627 125.627 125.339 0.288 RESID 65 (Q): HA 4.220 4.220 4.021 0.199 RESID 65 (Q): C 174.440 174.440 175.243 -0.803 RESID 65 (Q): CA 59.788 59.788 59.151 0.637 RESID 65 (Q): CB 29.370 29.370 28.128 1.242 RESID 65 (Q): H 8.937 8.937 9.040 -0.103 RESID 66 (A): N 118.880 118.880 115.658 3.222 RESID 66 (A): HA 5.115 5.115 4.924 0.191 RESID 66 (A): C 177.625 177.625 176.123 1.502 RESID 66 (A): CA 50.744 50.744 51.935 -1.192 RESID 66 (A): CB 20.658 20.658 21.726 -1.068 RESID 66 (A): H 9.024 9.024 7.531 1.493 RESID 67 (G): N 112.878 112.878 104.282 8.596 RESID 67 (G): C 174.810 174.810 175.439 -0.629 RESID 67 (G): CA 45.642 45.642 45.538 0.104 RESID 67 (G): H 8.845 8.845 7.819 1.026 RESID 68 (K): N 120.133 120.133 121.775 -1.642 RESID 68 (K): HA 4.158 4.158 4.518 -0.360 RESID 68 (K): C 177.939 177.939 178.635 -0.696 RESID 68 (K): CA 58.811 58.811 57.287 1.524 RESID 68 (K): CB 32.796 32.796 32.806 -0.010 RESID 68 (K): H 7.936 7.936 8.114 -0.178 RESID 69 (R): N 125.804 125.804 120.132 5.672 RESID 69 (R): HA 4.217 4.217 4.143 0.074 RESID 69 (R): C 180.944 180.944 178.254 2.690 RESID 69 (R): CA 60.010 60.010 59.968 0.042 RESID 69 (R): CB 30.974 30.974 29.701 1.273 RESID 69 (R): H 8.981 8.981 7.833 1.148 RESID 70 (T): N 116.681 116.681 113.827 2.854 RESID 70 (T): HA 3.607 3.607 4.081 -0.474 RESID 70 (T): C 176.434 176.434 176.011 0.423 RESID 70 (T): CA 65.914 65.914 66.715 -0.801 RESID 70 (T): CB 68.169 68.169 68.330 -0.161 RESID 70 (T): H 10.382 10.382 8.190 2.192 RESID 71 (S): N 113.046 113.046 117.236 -4.190 RESID 71 (S): HA 3.993 3.993 4.149 -0.156 RESID 71 (S): C 177.594 177.594 176.540 1.054 RESID 71 (S): CA 62.500 62.500 61.438 1.062 RESID 71 (S): H 7.346 7.346 7.821 -0.475 RESID 72 (N): N 117.540 117.540 118.749 -1.209 RESID 72 (N): HA 4.598 4.598 4.677 -0.079 RESID 72 (N): C 175.595 175.595 176.374 -0.779 RESID 72 (N): CA 55.147 55.147 55.210 -0.063 RESID 72 (N): CB 38.821 38.821 38.977 -0.156 RESID 72 (N): H 8.078 8.078 7.974 0.104 RESID 73 (N): N 114.869 114.869 116.888 -2.019 RESID 73 (N): HA 5.159 5.159 4.682 0.477 RESID 73 (N): C 174.375 174.375 176.104 -1.729 RESID 73 (N): CA 52.976 52.976 53.633 -0.657 RESID 73 (N): CB 39.862 39.862 39.174 0.688 RESID 73 (N): H 7.290 7.290 7.751 -0.461 RESID 74 (A): N 124.647 124.647 123.104 1.543 RESID 74 (A): HA 3.721 3.721 3.675 0.046 RESID 74 (A): C 177.908 177.908 178.700 -0.792 RESID 74 (A): CA 57.085 57.085 55.344 1.741 RESID 74 (A): CB 19.427 19.427 18.043 1.385 RESID 74 (A): H 7.105 7.105 8.600 -1.495 RESID 75 (D): N 114.917 114.917 116.686 -1.769 RESID 75 (D): HA 4.250 4.250 4.336 -0.086 RESID 75 (D): C 179.100 179.100 178.314 0.786 RESID 75 (D): CA 57.236 57.236 56.917 0.319 RESID 75 (D): CB 39.783 39.783 40.644 -0.861 RESID 75 (D): H 8.403 8.403 8.547 -0.144 RESID 76 (K): N 121.888 121.888 118.821 3.067 RESID 76 (K): HA 4.053 4.053 4.104 -0.051 RESID 76 (K): C 178.832 178.832 179.060 -0.228 RESID 76 (K): CA 58.864 58.864 58.257 0.607 RESID 76 (K): CB 32.423 32.423 32.421 0.002 RESID 76 (K): H 7.652 7.652 7.569 0.083 RESID 77 (L): N 118.644 118.644 120.297 -1.653 RESID 77 (L): HA 3.557 3.557 3.987 -0.430 RESID 77 (L): C 178.068 178.068 178.552 -0.484 RESID 77 (L): CA 57.692 57.692 57.512 0.180 RESID 77 (L): CB 40.077 40.077 41.149 -1.072 RESID 77 (L): H 8.146 8.146 7.597 0.549 RESID 78 (A): N 119.668 119.668 120.950 -1.282 RESID 78 (A): HA 3.990 3.990 3.801 0.189 RESID 78 (A): C 179.542 179.542 179.043 0.499 RESID 78 (A): CA 54.937 54.937 54.960 -0.023 RESID 78 (A): CB 18.080 18.080 17.879 0.201 RESID 78 (A): H 8.136 8.136 8.475 -0.339 RESID 79 (A): N 118.918 118.918 120.382 -1.464 RESID 79 (A): HA 4.139 4.139 4.100 0.039 RESID 79 (A): C 180.800 180.800 179.297 1.503 RESID 79 (A): CA 54.571 54.571 54.502 0.069 RESID 79 (A): CB 18.268 18.268 18.462 -0.194 RESID 79 (A): H 7.319 7.319 7.527 -0.208 RESID 80 (I): N 118.438 118.438 117.572 0.866 RESID 80 (I): HA 3.801 3.801 3.822 -0.021 RESID 80 (I): C 177.302 177.302 176.845 0.457 RESID 80 (I): CA 64.252 64.252 63.081 1.171 RESID 80 (I): CB 39.115 39.115 38.038 1.077 RESID 80 (I): H 8.227 8.227 7.859 0.368 RESID 81 (A): N 117.917 117.917 120.764 -2.847 RESID 81 (A): HA 4.466 4.466 4.045 0.421 RESID 81 (A): C 176.153 176.153 177.696 -1.543 RESID 81 (A): CA 51.404 51.404 53.901 -2.497 RESID 81 (A): CB 20.200 20.200 19.518 0.682 RESID 81 (A): H 7.913 7.913 8.029 -0.116 RESID 82 (A): N 124.086 124.086 119.233 4.853 RESID 82 (A): HA 4.457 4.457 4.103 0.354 RESID 82 (A): CA 52.276 52.276 51.720 0.556 RESID 82 (A): CB 17.243 17.243 16.687 0.556 RESID 82 (A): H 7.223 7.223 7.385 -0.162 RESID 83 (P): HA 4.692 4.692 4.325 0.367 RESID 83 (P): C 175.169 175.169 175.482 -0.313 RESID 83 (P): CA 63.767 63.767 64.153 -0.387 RESID 83 (P): CB 32.624 32.624 29.627 2.997 RESID 84 (A): N 127.741 127.741 124.048 3.693 RESID 84 (A): HA 4.138 4.138 4.568 -0.430 RESID 84 (A): C 176.494 176.494 175.790 0.704 RESID 84 (A): CA 53.432 53.432 50.734 2.698 RESID 84 (A): CB 19.719 19.719 21.463 -1.744 RESID 84 (A): H 8.528 8.528 8.403 0.125 RESID 85 (E): N 121.634 121.634 119.669 1.965 RESID 85 (E): HA 4.228 4.228 4.537 -0.309 RESID 85 (E): C 175.094 175.094 174.128 0.966 RESID 85 (E): CA 56.444 56.444 55.252 1.192 RESID 85 (E): CB 30.803 30.803 31.803 -1.000 RESID 85 (E): H 8.166 8.166 8.223 -0.057 RESID 86 (I): N 122.543 122.543 122.611 -0.068 RESID 86 (I): HA 5.269 5.269 4.479 0.790 RESID 86 (I): C 174.463 174.463 174.287 0.176 RESID 86 (I): CA 59.329 59.329 60.131 -0.802 RESID 86 (I): CB 40.546 40.546 39.901 0.645 RESID 86 (I): H 7.925 7.925 8.406 -0.481 RESID 87 (F): N 122.457 122.457 124.449 -1.992 RESID 87 (F): HA 5.428 5.428 5.856 -0.428 RESID 87 (F): C 174.450 174.450 175.540 -1.090 RESID 87 (F): CA 55.029 55.029 55.261 -0.232 RESID 87 (F): CB 43.626 43.626 42.774 0.852 RESID 87 (F): H 9.050 9.050 8.633 0.417 RESID 88 (L): N 119.959 119.959 118.896 1.063 RESID 88 (L): HA 5.358 5.358 5.146 0.212 RESID 88 (L): C 176.627 176.627 175.412 1.215 RESID 88 (L): CA 52.654 52.654 53.581 -0.927 RESID 88 (L): CB 43.094 43.094 45.606 -2.512 RESID 88 (L): H 8.824 8.824 8.806 0.018 RESID 89 (L): N 124.096 124.096 124.058 0.038 RESID 89 (L): HA 4.432 4.432 4.823 -0.391 RESID 89 (L): C 176.693 176.693 176.425 0.268 RESID 89 (L): CA 55.385 55.385 54.398 0.987 RESID 89 (L): CB 43.537 43.537 43.183 0.354 RESID 89 (L): H 8.293 8.293 8.463 -0.170 RESID 90 (E): N 102.942 102.942 129.018 -26.076 RESID 90 (E): HA 3.895 3.895 4.120 -0.225 RESID 90 (E): C 175.199 175.199 176.659 -1.460 RESID 90 (E): CA 58.586 58.586 58.469 0.117 RESID 90 (E): CB 30.831 30.831 30.735 0.096 RESID 90 (E): H 9.394 9.394 9.138 0.256 RESID 91 (D): N 120.515 120.515 121.516 -1.001 RESID 91 (D): HA 4.184 4.184 4.364 -0.180 RESID 91 (D): C 176.159 176.159 176.410 -0.251 RESID 91 (D): CA 55.814 55.814 55.958 -0.144 RESID 91 (D): CB 39.033 39.033 40.794 -1.761 RESID 91 (D): H 9.210 9.210 8.817 0.393 RESID 92 (G): N 104.313 104.313 106.436 -2.123 RESID 92 (G): C 172.980 172.980 175.360 -2.380 RESID 92 (G): CA 46.946 46.946 45.069 1.877 RESID 92 (G): H 7.902 7.902 7.681 0.221 RESID 93 (I): N 121.445 121.445 122.233 -0.788 RESID 93 (I): HA 3.902 3.902 3.814 0.088 RESID 93 (I): C 176.528 176.528 176.669 -0.141 RESID 93 (I): CA 63.908 63.908 64.564 -0.656 RESID 93 (I): CB 38.416 38.416 38.087 0.329 RESID 93 (I): H 8.129 8.129 8.181 -0.052 RESID 94 (D): N 126.304 126.304 120.122 6.182 RESID 94 (D): HA 4.436 4.436 4.402 0.034 RESID 94 (D): C 180.174 180.174 178.557 1.617 RESID 94 (D): CA 58.351 58.351 57.289 1.062 RESID 94 (D): CB 39.223 39.223 40.411 -1.188 RESID 94 (D): H 9.161 9.161 8.162 0.999 RESID 95 (G): N 110.690 110.690 107.985 2.705 RESID 95 (G): C 176.108 176.108 175.712 0.396 RESID 95 (G): CA 46.873 46.873 46.596 0.277 RESID 95 (G): H 8.080 8.080 8.553 -0.473 RESID 96 (W): N 126.965 126.965 124.201 2.764 RESID 96 (W): HA 3.795 3.795 4.225 -0.430 RESID 96 (W): C 177.058 177.058 177.523 -0.465 RESID 96 (W): CA 61.633 61.633 60.165 1.468 RESID 96 (W): CB 29.512 29.512 29.398 0.113 RESID 96 (W): H 8.007 8.007 7.617 0.390 RESID 97 (K): N 116.604 116.604 119.077 -2.473 RESID 97 (K): HA 4.090 4.090 4.045 0.045 RESID 97 (K): C 182.010 182.010 179.650 2.360 RESID 97 (K): CA 59.776 59.776 59.457 0.319 RESID 97 (K): CB 32.208 32.208 32.314 -0.106 RESID 97 (K): H 8.696 8.696 8.275 0.421 RESID 98 (R): N 122.491 122.491 119.085 3.406 RESID 98 (R): HA 4.050 4.050 4.198 -0.148 RESID 98 (R): C 177.666 177.666 177.353 0.313 RESID 98 (R): CA 59.509 59.509 57.328 2.180 RESID 98 (R): CB 30.471 30.471 30.123 0.348 RESID 98 (R): H 8.280 8.280 7.527 0.753 RESID 99 (A): N 119.546 119.546 118.979 0.567 RESID 99 (A): HA 4.276 4.276 4.124 0.152 RESID 99 (A): C 176.800 176.800 177.537 -0.737 RESID 99 (A): CA 52.254 52.254 52.585 -0.331 RESID 99 (A): CB 18.270 18.270 18.519 -0.249 RESID 99 (A): H 7.519 7.519 7.986 -0.467 RESID 100 (G): N 106.339 106.339 105.162 1.177 RESID 100 (G): C 174.232 174.232 174.135 0.097 RESID 100 (G): CA 45.050 45.050 44.858 0.192 RESID 100 (G): H 7.926 7.926 7.484 0.442 RESID 101 (L): N 122.181 122.181 120.145 2.036 RESID 101 (L): HA 4.286 4.286 4.643 -0.357 RESID 101 (L): CA 53.183 53.183 50.748 2.435 RESID 101 (L): CB 37.320 37.320 43.069 -5.749 RESID 101 (L): H 6.976 6.976 7.096 -0.120 RESID 102 (P): HA 4.476 4.476 4.592 -0.116 RESID 102 (P): C 177.424 177.424 176.494 0.930 RESID 102 (P): CA 64.014 64.014 62.799 1.215 RESID 102 (P): CB 33.200 33.200 32.036 1.164 RESID 103 (V): N 110.512 110.512 115.830 -5.318 RESID 103 (V): HA 4.643 4.643 4.359 0.284 RESID 103 (V): C 174.297 174.297 174.718 -0.421 RESID 103 (V): CA 59.693 59.693 60.131 -0.438 RESID 103 (V): CB 35.980 35.980 34.290 1.690 RESID 103 (V): H 8.073 8.073 8.075 -0.002 RESID 104 (A): N 125.898 125.898 123.675 2.223 RESID 104 (A): HA 4.550 4.550 4.703 -0.153 RESID 104 (A): C 176.190 176.190 175.009 1.181 RESID 104 (A): CA 50.699 50.699 50.585 0.114 RESID 104 (A): CB 19.534 19.534 20.636 -1.102 RESID 104 (A): H 8.996 8.996 8.290 0.706 RESID 105 (V): N 119.534 119.534 124.188 -4.654 RESID 105 (V): HA 4.615 4.615 4.145 0.470 RESID 105 (V): C 175.576 175.576 175.717 -0.141 RESID 105 (V): CA 60.234 60.234 61.232 -0.998 RESID 105 (V): CB 34.683 34.683 33.434 1.249 RESID 105 (V): H 8.276 8.276 8.323 -0.047 RESID 106 (N): N 123.346 123.346 127.045 -3.699 RESID 106 (N): HA 4.748 4.748 4.657 0.091 RESID 106 (N): C 173.877 173.877 174.163 -0.286 RESID 106 (N): CA 53.465 53.465 54.147 -0.681 RESID 106 (N): CB 39.424 39.424 38.638 0.786 RESID 106 (N): H 8.190 8.190 8.328 -0.138 N HA C CA CB H RESID 3 (L): 1.555 0.044 0.056 -0.585 2.070 0.465 RESID 4 (T): -3.284 -0.300 -0.114 1.259 -1.152 -0.656 RESID 5 (T): 7.134 0.718 0.575 0.499 -0.228 0.215 RESID 6 (I): -0.810 0.475 -0.613 -1.207 0.414 -0.365 RESID 7 (S): 3.798 -0.342 ----- 1.873 -1.228 0.544 RESID 8 (P): ----- -0.116 -1.453 1.046 0.852 ----- RESID 9 (H): -1.302 -0.356 1.089 1.930 -0.320 -0.087 RESID 10 (D): 0.563 -0.161 1.180 -0.165 -1.679 -0.965 RESID 11 (A): 1.271 -0.067 -0.819 -0.251 0.104 1.338 RESID 12 (Q): -0.456 -0.046 0.195 0.636 0.241 0.524 RESID 13 (E): 0.936 0.041 -0.456 0.304 0.220 -0.513 RESID 14 (L): 0.540 -0.228 1.869 0.887 -0.280 -0.005 RESID 15 (I): 3.805 0.273 2.295 0.223 1.192 0.554 RESID 16 (A): 4.205 -0.004 0.551 0.986 -1.021 0.377 RESID 17 (R): -2.460 0.050 -0.671 -0.808 -0.691 -1.186 RESID 18 (G): 1.533 ----- 0.258 0.677 ----- -0.514 RESID 19 (A): 1.045 -0.167 -0.923 0.423 -0.721 0.493 RESID 20 (K): -1.165 -0.152 -0.705 -1.158 0.152 -0.594 RESID 21 (L): 0.733 0.113 -2.006 -1.729 1.424 0.076 RESID 22 (I): 5.506 -0.268 -0.625 0.915 -1.648 0.447 RESID 23 (D): 5.194 -1.204 0.806 -0.323 -0.631 -0.054 RESID 24 (I): -3.583 0.405 5.501 0.699 -0.104 0.034 RESID 25 (R): 1.286 -0.324 -2.487 1.363 0.199 0.523 RESID 26 (D): -9.158 -0.328 0.929 1.153 1.436 -0.894 RESID 27 (A): -6.619 0.017 0.571 0.429 0.314 -0.130 RESID 28 (D): -3.241 -0.102 -0.213 -0.138 -0.654 0.111 RESID 29 (E): 0.906 -0.091 -0.190 0.340 -0.872 -1.351 RESID 30 (Y): 0.583 -0.495 -0.447 0.548 0.428 0.013 RESID 31 (L): -1.581 0.028 0.483 -0.652 -0.273 -0.673 RESID 32 (R): 0.508 0.026 1.181 1.097 0.189 -0.425 RESID 33 (E): 0.378 0.399 -0.340 0.263 -0.229 0.302 RESID 34 (H): -2.220 0.693 -1.144 1.104 -1.855 -0.543 RESID 35 (I): 7.635 -0.254 ----- 2.491 0.157 1.508 RESID 36 (P): ----- -0.517 1.040 2.764 0.298 ----- RESID 37 (E): -3.840 -0.430 1.568 2.369 -1.077 0.279 RESID 38 (A): 1.319 -0.138 2.804 1.244 -0.534 0.808 RESID 39 (D): 3.111 0.063 -1.045 -0.290 1.576 0.262 RESID 40 (L): -1.916 -0.008 0.824 0.359 -1.166 -0.169 RESID 41 (A): 0.387 -0.298 ----- 0.301 -0.987 0.405 RESID 42 (P): ----- -0.304 1.026 -0.884 1.562 ----- RESID 43 (L): 0.173 0.005 -1.163 0.549 0.392 -0.229 RESID 44 (S): -3.004 0.010 0.729 0.197 -1.121 0.591 RESID 45 (V): 0.453 -0.008 1.198 -0.580 -0.220 -1.401 RESID 46 (L): 0.663 -0.284 2.000 0.085 -0.254 0.381 RESID 47 (E): -2.375 -0.252 -1.090 0.489 0.644 0.900 RESID 48 (Q): -0.191 -0.044 -0.408 0.902 0.622 -0.231 RESID 49 (S): -4.382 0.349 -0.140 -1.638 0.471 0.442 RESID 50 (G): 1.165 ----- -0.695 -0.524 ----- -0.077 RESID 51 (L): -3.100 -0.583 ----- 1.017 -0.381 0.786 RESID 52 (P): ----- -0.043 0.039 -0.515 2.331 ----- RESID 53 (A): 4.733 -0.149 1.065 0.968 -0.148 0.117 RESID 54 (K): -5.301 0.065 -1.909 -0.809 -0.470 0.614 RESID 55 (L): -0.917 0.001 -3.442 -2.489 -0.268 -0.795 RESID 56 (R): -0.162 -0.318 -0.654 0.827 -0.700 -0.687 RESID 57 (H): 4.430 -0.087 0.358 0.063 2.285 -0.258 RESID 58 (E): 2.268 -0.323 2.004 2.525 -1.427 -0.862 RESID 59 (Q): -0.951 0.360 -0.633 0.473 1.602 0.573 RESID 60 (I): 1.035 -0.257 -1.116 -0.086 0.998 0.734 RESID 61 (I): 5.629 -0.123 0.899 -1.782 -1.084 0.301 RESID 62 (F): -1.777 0.635 1.223 1.300 0.984 0.564 RESID 63 (H): -0.857 0.916 -2.828 -0.280 4.320 1.449 RESID 64 (C): -3.075 0.126 1.566 1.171 -2.127 -0.745 RESID 65 (Q): 0.288 0.199 -0.803 0.637 1.242 -0.103 RESID 66 (A): 3.222 0.191 1.502 -1.192 -1.068 1.493 RESID 67 (G): 8.596 ----- -0.629 0.104 ----- 1.026 RESID 68 (K): -1.642 -0.360 -0.696 1.524 -0.010 -0.178 RESID 69 (R): 5.672 0.074 2.690 0.042 1.273 1.148 RESID 70 (T): 2.854 -0.474 0.423 -0.801 -0.161 2.192 RESID 71 (S): -4.190 -0.156 1.054 1.062 ----- -0.475 RESID 72 (N): -1.209 -0.079 -0.779 -0.063 -0.156 0.104 RESID 73 (N): -2.019 0.477 -1.729 -0.657 0.688 -0.461 RESID 74 (A): 1.543 0.046 -0.792 1.741 1.385 -1.495 RESID 75 (D): -1.769 -0.086 0.786 0.319 -0.861 -0.144 RESID 76 (K): 3.067 -0.051 -0.228 0.607 0.002 0.083 RESID 77 (L): -1.653 -0.430 -0.484 0.180 -1.072 0.549 RESID 78 (A): -1.282 0.189 0.499 -0.023 0.201 -0.339 RESID 79 (A): -1.464 0.039 1.503 0.069 -0.194 -0.208 RESID 80 (I): 0.866 -0.021 0.457 1.171 1.077 0.368 RESID 81 (A): -2.847 0.421 -1.543 -2.497 0.682 -0.116 RESID 82 (A): 4.853 0.354 ----- 0.556 0.556 -0.162 RESID 83 (P): ----- 0.367 -0.313 -0.387 2.997 ----- RESID 84 (A): 3.693 -0.430 0.704 2.698 -1.744 0.125 RESID 85 (E): 1.965 -0.309 0.966 1.192 -1.000 -0.057 RESID 86 (I): -0.068 0.790 0.176 -0.802 0.645 -0.481 RESID 87 (F): -1.992 -0.428 -1.090 -0.232 0.852 0.417 RESID 88 (L): 1.063 0.212 1.215 -0.927 -2.512 0.018 RESID 89 (L): 0.038 -0.391 0.268 0.987 0.354 -0.170 RESID 90 (E): -26.076 -0.225 -1.460 0.117 0.096 0.256 RESID 91 (D): -1.001 -0.180 -0.251 -0.144 -1.761 0.393 RESID 92 (G): -2.123 ----- -2.380 1.877 ----- 0.221 RESID 93 (I): -0.788 0.088 -0.141 -0.656 0.329 -0.052 RESID 94 (D): 6.182 0.034 1.617 1.062 -1.188 0.999 RESID 95 (G): 2.705 ----- 0.396 0.277 ----- -0.473 RESID 96 (W): 2.764 -0.430 -0.465 1.468 0.113 0.390 RESID 97 (K): -2.473 0.045 2.360 0.319 -0.106 0.421 RESID 98 (R): 3.406 -0.148 0.313 2.180 0.348 0.753 RESID 99 (A): 0.567 0.152 -0.737 -0.331 -0.249 -0.467 RESID 100 (G): 1.177 ----- 0.097 0.192 ----- 0.442 RESID 101 (L): 2.036 -0.357 ----- 2.435 -5.749 -0.120 RESID 102 (P): ----- -0.116 0.930 1.215 1.164 ----- RESID 103 (V): -5.318 0.284 -0.421 -0.438 1.690 -0.002 RESID 104 (A): 2.223 -0.153 1.181 0.114 -1.102 0.706 RESID 105 (V): -4.654 0.470 -0.141 -0.998 1.249 -0.047 RESID 106 (N): -3.699 0.091 -0.286 -0.681 0.786 -0.138 DATA CS_STAT_INFO N RMS: 4.098 ppm Count: 99 Average Difference: 0.016 +/- 4.119 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 111 Average Difference: 0.013 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.306 ppm Count: 99 Average Difference: -0.110 +/- 1.308 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 105 Average Difference: -0.341 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 98 Average Difference: -0.013 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 99 Average Difference: -0.090 +/- 0.645 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.104 125.104 125.291 -0.187 RESID 2 (A): HA 4.287 4.287 4.616 -0.329 RESID 2 (A): C 176.800 176.800 176.944 -0.144 RESID 2 (A): CA 52.429 52.429 52.042 0.387 RESID 2 (A): CB 19.407 19.407 19.165 0.242 RESID 2 (A): H 8.344 8.344 8.514 -0.170 RESID 3 (L): N 120.515 120.515 118.360 2.155 RESID 3 (L): HA 4.452 4.452 4.359 0.093 RESID 3 (L): C 176.497 176.497 176.687 -0.190 RESID 3 (L): CA 54.698 54.698 55.057 -0.359 RESID 3 (L): CB 43.203 43.203 39.861 3.342 RESID 3 (L): H 8.070 8.070 7.660 0.410 RESID 4 (T): N 117.803 117.803 120.355 -2.552 RESID 4 (T): HA 4.480 4.480 4.663 -0.183 RESID 4 (T): C 173.872 173.872 174.586 -0.714 RESID 4 (T): CA 62.247 62.247 61.812 0.435 RESID 4 (T): CB 70.533 70.533 70.653 -0.119 RESID 4 (T): H 7.954 7.954 7.884 0.070 RESID 5 (T): N 121.501 121.501 114.375 7.126 RESID 5 (T): HA 5.289 5.289 4.484 0.805 RESID 5 (T): C 174.162 174.162 173.774 0.388 RESID 5 (T): CA 62.102 62.102 61.816 0.287 RESID 5 (T): CB 69.457 69.457 69.947 -0.490 RESID 5 (T): H 8.640 8.640 8.349 0.291 RESID 6 (I): N 122.023 122.023 122.256 -0.233 RESID 6 (I): HA 4.988 4.988 4.504 0.484 RESID 6 (I): C 173.377 173.377 173.804 -0.427 RESID 6 (I): CA 58.611 58.611 59.844 -1.233 RESID 6 (I): CB 42.821 42.821 42.652 0.169 RESID 6 (I): H 8.977 8.977 9.144 -0.167 RESID 7 (S): N 122.659 122.659 118.691 3.968 RESID 7 (S): HA 4.768 4.768 5.123 -0.355 RESID 7 (S): CA 56.790 56.790 56.139 0.651 RESID 7 (S): CB 63.235 63.235 64.103 -0.868 RESID 7 (S): H 9.242 9.242 8.426 0.816 RESID 8 (P): HA 4.207 4.207 4.280 -0.073 RESID 8 (P): C 176.787 176.787 178.549 -1.762 RESID 8 (P): CA 66.443 66.443 65.391 1.052 RESID 8 (P): CB 32.724 32.724 31.844 0.880 RESID 9 (H): N 113.700 113.700 115.025 -1.325 RESID 9 (H): HA 3.990 3.990 4.204 -0.214 RESID 9 (H): C 178.123 178.123 177.189 0.934 RESID 9 (H): CA 60.827 60.827 59.862 0.965 RESID 9 (H): CB 29.552 29.552 29.997 -0.445 RESID 9 (H): H 8.172 8.172 8.290 -0.118 RESID 10 (D): N 120.665 120.665 119.822 0.843 RESID 10 (D): HA 4.369 4.369 4.425 -0.056 RESID 10 (D): C 179.100 179.100 177.926 1.174 RESID 10 (D): CA 57.071 57.071 57.039 0.032 RESID 10 (D): CB 39.529 39.529 40.904 -1.375 RESID 10 (D): H 7.706 7.706 8.520 -0.814 RESID 11 (A): N 123.686 123.686 122.428 1.258 RESID 11 (A): HA 3.782 3.782 3.918 -0.136 RESID 11 (A): C 178.260 178.260 179.774 -1.514 RESID 11 (A): CA 55.142 55.142 55.269 -0.127 RESID 11 (A): CB 18.293 18.293 18.064 0.229 RESID 11 (A): H 8.896 8.896 7.592 1.304 RESID 12 (Q): N 117.521 117.521 117.734 -0.213 RESID 12 (Q): HA 4.000 4.000 4.025 -0.025 RESID 12 (Q): C 178.499 178.499 178.461 0.038 RESID 12 (Q): CA 60.102 60.102 58.787 1.315 RESID 12 (Q): CB 28.743 28.743 28.033 0.710 RESID 12 (Q): H 8.431 8.431 7.911 0.520 RESID 13 (E): N 118.578 118.578 119.132 -0.554 RESID 13 (E): HA 4.059 4.059 4.037 0.022 RESID 13 (E): C 178.352 178.352 178.942 -0.590 RESID 13 (E): CA 59.079 59.079 58.890 0.189 RESID 13 (E): CB 29.213 29.213 29.479 -0.266 RESID 13 (E): H 7.234 7.234 7.821 -0.587 RESID 14 (L): N 119.848 119.848 119.065 0.783 RESID 14 (L): HA 3.891 3.891 4.124 -0.233 RESID 14 (L): C 180.773 180.773 179.412 1.361 RESID 14 (L): CA 57.958 57.958 57.417 0.541 RESID 14 (L): CB 41.715 41.715 42.143 -0.428 RESID 14 (L): H 7.582 7.582 7.849 -0.267 RESID 15 (I): N 122.392 122.392 118.408 3.984 RESID 15 (I): HA 3.924 3.924 3.600 0.324 RESID 15 (I): C 180.109 180.109 177.341 2.768 RESID 15 (I): CA 64.663 64.663 64.389 0.274 RESID 15 (I): CB 38.900 38.900 37.730 1.170 RESID 15 (I): H 8.772 8.772 8.453 0.319 RESID 16 (A): N 123.856 123.856 119.783 4.073 RESID 16 (A): HA 4.183 4.183 4.237 -0.054 RESID 16 (A): C 179.100 179.100 178.328 0.772 RESID 16 (A): CA 54.806 54.806 53.811 0.995 RESID 16 (A): CB 17.646 17.646 18.779 -1.133 RESID 16 (A): H 7.808 7.808 7.322 0.486 RESID 17 (R): N 115.329 115.329 117.949 -2.620 RESID 17 (R): HA 4.404 4.404 4.423 -0.019 RESID 17 (R): C 176.446 176.446 177.072 -0.626 RESID 17 (R): CA 56.015 56.015 56.997 -0.982 RESID 17 (R): CB 30.676 30.676 32.070 -1.394 RESID 17 (R): H 7.280 7.280 8.446 -1.166 RESID 18 (G): N 107.395 107.395 105.507 1.888 RESID 18 (G): C 174.072 174.072 173.110 0.962 RESID 18 (G): CA 45.218 45.218 44.689 0.529 RESID 18 (G): H 7.795 7.795 8.310 -0.515 RESID 19 (A): N 123.197 123.197 122.279 0.918 RESID 19 (A): HA 4.217 4.217 4.200 0.017 RESID 19 (A): C 176.261 176.261 176.680 -0.419 RESID 19 (A): CA 52.674 52.674 52.085 0.589 RESID 19 (A): CB 19.411 19.411 19.872 -0.461 RESID 19 (A): H 7.980 7.980 7.489 0.491 RESID 20 (K): N 118.629 118.629 119.464 -0.835 RESID 20 (K): HA 4.308 4.308 4.364 -0.056 RESID 20 (K): C 173.981 173.981 174.775 -0.794 RESID 20 (K): CA 53.820 53.820 54.976 -1.156 RESID 20 (K): CB 33.571 33.571 33.214 0.357 RESID 20 (K): H 7.589 7.589 8.033 -0.444 RESID 21 (L): N 126.686 126.686 126.655 0.031 RESID 21 (L): HA 5.154 5.154 4.761 0.393 RESID 21 (L): C 174.076 174.076 175.763 -1.687 RESID 21 (L): CA 53.262 53.262 55.038 -1.776 RESID 21 (L): CB 44.350 44.350 42.838 1.512 RESID 21 (L): H 8.812 8.812 8.773 0.039 RESID 22 (I): N 127.566 127.566 121.428 6.138 RESID 22 (I): HA 4.678 4.678 4.654 0.024 RESID 22 (I): C 173.136 173.136 174.092 -0.956 RESID 22 (I): CA 60.160 60.160 59.584 0.576 RESID 22 (I): CB 39.842 39.842 41.781 -1.939 RESID 22 (I): H 9.416 9.416 8.756 0.660 RESID 23 (D): N 129.217 129.217 124.070 5.147 RESID 23 (D): HA 3.806 3.806 5.349 -1.543 RESID 23 (D): C 176.042 176.042 175.043 0.999 RESID 23 (D): CA 52.005 52.005 53.537 -1.532 RESID 23 (D): CB 42.984 42.984 43.785 -0.801 RESID 23 (D): H 8.619 8.619 8.496 0.123 RESID 24 (I): N 115.522 115.522 118.395 -2.873 RESID 24 (I): HA 5.255 5.255 4.834 0.421 RESID 24 (I): C 178.920 178.920 173.686 5.234 RESID 24 (I): CA 60.188 60.188 59.697 0.491 RESID 24 (I): CB 38.015 38.015 38.026 -0.011 RESID 24 (I): H 7.877 7.877 7.936 -0.059 RESID 25 (R): N 124.317 124.317 124.403 -0.086 RESID 25 (R): HA 4.170 4.170 4.478 -0.308 RESID 25 (R): C 171.756 171.756 173.794 -2.038 RESID 25 (R): CA 56.547 56.547 54.816 1.731 RESID 25 (R): CB 30.897 30.897 31.089 -0.192 RESID 25 (R): H 8.235 8.235 7.571 0.664 RESID 26 (D): N 112.059 112.059 119.824 -7.765 RESID 26 (D): HA 4.609 4.609 4.880 -0.271 RESID 26 (D): C 177.934 177.934 177.176 0.758 RESID 26 (D): CA 54.398 54.398 52.390 2.008 RESID 26 (D): CB 42.029 42.029 41.270 0.758 RESID 26 (D): H 7.730 7.730 8.483 -0.753 RESID 27 (A): N 121.435 121.435 130.742 -9.307 RESID 27 (A): HA 3.959 3.959 3.894 0.065 RESID 27 (A): C 179.388 179.388 178.921 0.467 RESID 27 (A): CA 55.829 55.829 55.518 0.311 RESID 27 (A): CB 18.572 18.572 18.786 -0.214 RESID 27 (A): H 8.797 8.797 8.810 -0.013 RESID 28 (D): N 114.759 114.759 118.435 -3.676 RESID 28 (D): HA 4.314 4.314 4.273 0.041 RESID 28 (D): C 178.738 178.738 178.915 -0.177 RESID 28 (D): CA 56.997 56.997 58.089 -1.092 RESID 28 (D): CB 39.811 39.811 40.635 -0.823 RESID 28 (D): H 8.755 8.755 8.072 0.683 RESID 29 (E): N 119.562 119.562 118.538 1.024 RESID 29 (E): HA 4.116 4.116 4.215 -0.099 RESID 29 (E): C 178.473 178.473 178.940 -0.467 RESID 29 (E): CA 58.928 58.928 58.708 0.220 RESID 29 (E): CB 29.395 29.395 30.024 -0.629 RESID 29 (E): H 7.446 7.446 8.822 -1.376 RESID 30 (Y): N 120.494 120.494 121.181 -0.687 RESID 30 (Y): HA 4.092 4.092 4.468 -0.376 RESID 30 (Y): C 176.988 176.988 177.932 -0.944 RESID 30 (Y): CA 60.931 60.931 60.696 0.235 RESID 30 (Y): CB 39.534 39.534 38.614 0.920 RESID 30 (Y): H 7.545 7.545 7.510 0.035 RESID 31 (L): N 118.227 118.227 119.947 -1.720 RESID 31 (L): HA 3.916 3.916 3.892 0.024 RESID 31 (L): C 178.824 178.824 178.062 0.762 RESID 31 (L): CA 57.444 57.444 58.132 -0.688 RESID 31 (L): CB 41.941 41.941 42.162 -0.221 RESID 31 (L): H 8.235 8.235 8.741 -0.506 RESID 32 (R): N 117.334 117.334 116.857 0.477 RESID 32 (R): HA 4.112 4.112 4.092 0.020 RESID 32 (R): C 177.008 177.008 176.398 0.610 RESID 32 (R): CA 59.366 59.366 58.431 0.935 RESID 32 (R): CB 30.938 30.938 30.583 0.355 RESID 32 (R): H 7.133 7.133 7.575 -0.442 RESID 33 (E): N 117.282 117.282 118.183 -0.901 RESID 33 (E): HA 4.893 4.893 4.579 0.314 RESID 33 (E): C 173.503 173.503 173.596 -0.093 RESID 33 (E): CA 56.291 56.291 56.005 0.286 RESID 33 (E): CB 32.248 32.248 33.117 -0.869 RESID 33 (E): H 7.521 7.521 7.386 0.135 RESID 34 (H): N 117.828 117.828 118.949 -1.121 RESID 34 (H): HA 4.627 4.627 3.831 0.796 RESID 34 (H): C 171.950 171.950 173.065 -1.115 RESID 34 (H): CA 54.304 54.304 53.400 0.904 RESID 34 (H): CB 30.712 30.712 32.515 -1.803 RESID 34 (H): H 8.354 8.354 8.896 -0.542 RESID 35 (I): N 126.965 126.965 119.797 7.168 RESID 35 (I): HA 3.973 3.973 4.152 -0.179 RESID 35 (I): CA 60.500 60.500 56.683 3.817 RESID 35 (I): CB 38.822 38.822 37.107 1.715 RESID 35 (I): H 10.032 10.032 8.067 1.965 RESID 36 (P): HA 4.033 4.033 4.557 -0.524 RESID 36 (P): C 177.308 177.308 176.108 1.200 RESID 36 (P): CA 66.191 66.191 63.425 2.766 RESID 36 (P): CB 31.701 31.701 31.432 0.269 RESID 37 (E): N 113.735 113.735 117.391 -3.656 RESID 37 (E): HA 4.083 4.083 4.547 -0.464 RESID 37 (E): C 176.274 176.274 174.713 1.561 RESID 37 (E): CA 58.285 58.285 55.884 2.401 RESID 37 (E): CB 28.895 28.895 29.832 -0.937 RESID 37 (E): H 8.625 8.625 8.247 0.378 RESID 38 (A): N 122.325 122.325 121.140 1.185 RESID 38 (A): HA 4.484 4.484 4.744 -0.260 RESID 38 (A): C 178.043 178.043 175.497 2.546 RESID 38 (A): CA 52.385 52.385 51.069 1.316 RESID 38 (A): CB 21.151 21.151 21.842 -0.691 RESID 38 (A): H 8.160 8.160 7.422 0.738 RESID 39 (D): N 123.726 123.726 120.207 3.519 RESID 39 (D): HA 4.856 4.856 4.812 0.044 RESID 39 (D): C 174.077 174.077 175.045 -0.968 RESID 39 (D): CA 53.498 53.498 54.428 -0.930 RESID 39 (D): CB 45.176 45.176 42.593 2.583 RESID 39 (D): H 9.095 9.095 8.766 0.329 RESID 40 (L): N 123.111 123.111 122.885 0.226 RESID 40 (L): HA 4.339 4.339 4.394 -0.055 RESID 40 (L): C 176.159 176.159 175.471 0.688 RESID 40 (L): CA 54.766 54.766 54.032 0.734 RESID 40 (L): CB 41.988 41.988 42.934 -0.946 RESID 40 (L): H 8.199 8.199 8.309 -0.110 RESID 41 (A): N 130.678 130.678 130.469 0.209 RESID 41 (A): HA 4.430 4.430 4.766 -0.336 RESID 41 (A): CA 49.844 49.844 49.691 0.152 RESID 41 (A): CB 18.765 18.765 19.837 -1.072 RESID 41 (A): H 8.705 8.705 8.399 0.306 RESID 42 (P): HA 4.133 4.133 4.421 -0.288 RESID 42 (P): C 178.946 178.946 178.060 0.886 RESID 42 (P): CA 62.119 62.119 62.855 -0.736 RESID 42 (P): CB 33.383 33.383 31.788 1.595 RESID 43 (L): N 124.604 124.604 123.497 1.107 RESID 43 (L): HA 3.881 3.881 3.964 -0.083 RESID 43 (L): C 176.869 176.869 178.017 -1.148 RESID 43 (L): CA 58.639 58.639 57.735 0.904 RESID 43 (L): CB 41.848 41.848 41.737 0.111 RESID 43 (L): H 8.330 8.330 8.508 -0.178 RESID 44 (S): N 110.167 110.167 112.747 -2.580 RESID 44 (S): HA 4.147 4.147 4.248 -0.101 RESID 44 (S): C 177.107 177.107 176.226 0.881 RESID 44 (S): CA 61.043 61.043 61.346 -0.303 RESID 44 (S): CB 61.765 61.765 62.975 -1.210 RESID 44 (S): H 8.553 8.553 8.007 0.546 RESID 45 (V): N 123.549 123.549 122.608 0.941 RESID 45 (V): HA 3.825 3.825 3.949 -0.124 RESID 45 (V): C 178.328 178.328 176.827 1.501 RESID 45 (V): CA 65.576 65.576 64.696 0.880 RESID 45 (V): CB 31.889 31.889 31.660 0.229 RESID 45 (V): H 7.181 7.181 8.349 -1.168 RESID 46 (L): N 120.336 120.336 120.544 -0.208 RESID 46 (L): HA 3.826 3.826 4.093 -0.267 RESID 46 (L): C 179.996 179.996 177.755 2.241 RESID 46 (L): CA 57.602 57.602 57.614 -0.012 RESID 46 (L): CB 41.691 41.691 42.071 -0.379 RESID 46 (L): H 8.040 8.040 8.096 -0.056 RESID 47 (E): N 115.713 115.713 117.174 -1.461 RESID 47 (E): HA 3.820 3.820 4.080 -0.260 RESID 47 (E): C 177.029 177.029 177.853 -0.824 RESID 47 (E): CA 59.317 59.317 58.490 0.827 RESID 47 (E): CB 30.526 30.526 30.025 0.501 RESID 47 (E): H 8.567 8.567 7.780 0.787 RESID 48 (Q): N 116.740 116.740 116.733 0.007 RESID 48 (Q): HA 4.281 4.281 4.248 0.033 RESID 48 (Q): C 177.605 177.605 177.842 -0.237 RESID 48 (Q): CA 57.827 57.827 57.408 0.419 RESID 48 (Q): CB 29.985 29.985 28.881 1.103 RESID 48 (Q): H 7.472 7.472 7.620 -0.148 RESID 49 (S): N 111.004 111.004 117.220 -6.216 RESID 49 (S): HA 4.648 4.648 4.282 0.366 RESID 49 (S): C 174.859 174.859 175.115 -0.256 RESID 49 (S): CA 58.406 58.406 59.877 -1.471 RESID 49 (S): CB 64.758 64.758 64.238 0.520 RESID 49 (S): H 8.657 8.657 8.096 0.561 RESID 50 (G): N 110.839 110.839 109.649 1.190 RESID 50 (G): C 172.398 172.398 173.055 -0.657 RESID 50 (G): CA 44.444 44.444 44.975 -0.531 RESID 50 (G): H 7.846 7.846 7.802 0.044 RESID 51 (L): N 121.009 121.009 124.923 -3.914 RESID 51 (L): HA 4.244 4.244 4.876 -0.632 RESID 51 (L): CA 52.593 52.593 51.460 1.133 RESID 51 (L): CB 43.381 43.381 43.920 -0.539 RESID 51 (L): H 8.647 8.647 7.984 0.663 RESID 52 (P): HA 4.349 4.349 4.505 -0.156 RESID 52 (P): C 177.247 177.247 177.564 -0.317 RESID 52 (P): CA 62.980 62.980 63.087 -0.107 RESID 52 (P): CB 32.423 32.423 29.788 2.635 RESID 53 (A): N 126.595 126.595 124.949 1.646 RESID 53 (A): HA 3.870 3.870 3.988 -0.118 RESID 53 (A): C 180.484 180.484 179.301 1.183 RESID 53 (A): CA 55.829 55.829 54.950 0.879 RESID 53 (A): CB 18.248 18.248 18.532 -0.284 RESID 53 (A): H 8.643 8.643 9.116 -0.473 RESID 54 (K): N 113.898 113.898 118.862 -4.964 RESID 54 (K): HA 4.167 4.167 4.066 0.101 RESID 54 (K): C 176.704 176.704 178.503 -1.799 RESID 54 (K): CA 57.893 57.893 58.861 -0.968 RESID 54 (K): CB 31.892 31.892 32.183 -0.291 RESID 54 (K): H 8.442 8.442 8.259 0.183 RESID 55 (L): N 117.932 117.932 118.721 -0.789 RESID 55 (L): HA 4.308 4.308 4.304 0.004 RESID 55 (L): C 174.589 174.589 178.079 -3.490 RESID 55 (L): CA 54.003 54.003 56.737 -2.734 RESID 55 (L): CB 41.649 41.649 42.255 -0.606 RESID 55 (L): H 7.805 7.805 8.381 -0.576 RESID 56 (R): N 116.873 116.873 116.949 -0.076 RESID 56 (R): HA 4.006 4.006 4.443 -0.437 RESID 56 (R): C 175.542 175.542 175.768 -0.226 RESID 56 (R): CA 57.428 57.428 56.105 1.323 RESID 56 (R): CB 29.651 29.651 30.529 -0.878 RESID 56 (R): H 6.971 6.971 7.853 -0.882 RESID 57 (H): N 122.622 122.622 116.939 5.683 RESID 57 (H): HA 4.596 4.596 4.562 0.034 RESID 57 (H): C 173.855 173.855 172.837 1.018 RESID 57 (H): CA 55.780 55.780 56.015 -0.235 RESID 57 (H): CB 33.878 33.878 30.874 3.004 RESID 57 (H): H 7.281 7.281 7.516 -0.235 RESID 58 (E): N 120.479 120.479 118.213 2.266 RESID 58 (E): HA 4.052 4.052 4.445 -0.393 RESID 58 (E): C 176.762 176.762 175.159 1.603 RESID 58 (E): CA 59.634 59.634 56.611 3.023 RESID 58 (E): CB 29.931 29.931 32.213 -2.282 RESID 58 (E): H 7.626 7.626 8.196 -0.570 RESID 59 (Q): N 118.110 118.110 119.316 -1.206 RESID 59 (Q): HA 5.479 5.479 5.451 0.028 RESID 59 (Q): C 174.322 174.322 175.608 -1.286 RESID 59 (Q): CA 55.486 55.486 54.712 0.774 RESID 59 (Q): CB 33.151 33.151 31.980 1.171 RESID 59 (Q): H 8.560 8.560 8.333 0.227 RESID 60 (I): N 122.789 122.789 122.014 0.775 RESID 60 (I): HA 4.531 4.531 4.841 -0.310 RESID 60 (I): C 173.352 173.352 174.245 -0.893 RESID 60 (I): CA 59.794 59.794 59.678 0.116 RESID 60 (I): CB 43.188 43.188 42.010 1.178 RESID 60 (I): H 8.735 8.735 8.168 0.567 RESID 61 (I): N 125.871 125.871 120.182 5.689 RESID 61 (I): HA 5.002 5.002 4.835 0.167 RESID 61 (I): C 175.195 175.195 174.267 0.928 RESID 61 (I): CA 58.419 58.419 59.638 -1.219 RESID 61 (I): CB 40.270 40.270 40.904 -0.634 RESID 61 (I): H 9.057 9.057 8.769 0.288 RESID 62 (F): N 123.742 123.742 125.377 -1.635 RESID 62 (F): HA 5.810 5.810 5.549 0.261 RESID 62 (F): C 176.135 176.135 174.963 1.172 RESID 62 (F): CA 56.960 56.960 55.854 1.106 RESID 62 (F): CB 43.352 43.352 42.100 1.252 RESID 62 (F): H 8.977 8.977 8.232 0.745 RESID 63 (H): N 116.939 116.939 116.449 0.490 RESID 63 (H): HA 5.979 5.979 5.166 0.813 RESID 63 (H): C 171.108 171.108 173.514 -2.406 RESID 63 (H): CA 54.115 54.115 53.879 0.236 RESID 63 (H): CB 36.861 36.861 30.921 5.940 RESID 63 (H): H 9.298 9.298 8.679 0.619 RESID 64 (C): N 119.251 119.251 122.014 -2.763 RESID 64 (C): HA 5.044 5.044 4.877 0.167 RESID 64 (C): C 177.438 177.438 175.637 1.801 RESID 64 (C): CA 56.886 56.886 57.505 -0.619 RESID 64 (C): CB 29.425 29.425 31.640 -2.215 RESID 64 (C): H 8.156 8.156 8.439 -0.283 RESID 65 (Q): N 125.627 125.627 123.463 2.164 RESID 65 (Q): HA 4.220 4.220 3.846 0.374 RESID 65 (Q): C 174.440 174.440 176.653 -2.213 RESID 65 (Q): CA 59.788 59.788 59.426 0.362 RESID 65 (Q): CB 29.370 29.370 28.313 1.057 RESID 65 (Q): H 8.937 8.937 9.037 -0.100 RESID 66 (A): N 118.880 118.880 115.419 3.461 RESID 66 (A): HA 5.115 5.115 4.797 0.318 RESID 66 (A): C 177.625 177.625 177.102 0.523 RESID 66 (A): CA 50.744 50.744 52.163 -1.419 RESID 66 (A): CB 20.658 20.658 19.865 0.793 RESID 66 (A): H 9.024 9.024 7.979 1.045 RESID 67 (G): N 112.878 112.878 106.497 6.381 RESID 67 (G): C 174.810 174.810 176.036 -1.226 RESID 67 (G): CA 45.642 45.642 45.878 -0.236 RESID 67 (G): H 8.845 8.845 8.147 0.698 RESID 68 (K): N 120.133 120.133 120.799 -0.666 RESID 68 (K): HA 4.158 4.158 4.106 0.052 RESID 68 (K): C 177.939 177.939 178.337 -0.398 RESID 68 (K): CA 58.811 58.811 58.637 0.174 RESID 68 (K): CB 32.796 32.796 32.220 0.576 RESID 68 (K): H 7.936 7.936 8.550 -0.614 RESID 69 (R): N 125.804 125.804 117.991 7.813 RESID 69 (R): HA 4.217 4.217 4.320 -0.103 RESID 69 (R): C 180.944 180.944 178.282 2.662 RESID 69 (R): CA 60.010 60.010 58.624 1.386 RESID 69 (R): CB 30.974 30.974 29.370 1.604 RESID 69 (R): H 8.981 8.981 8.482 0.499 RESID 70 (T): N 116.681 116.681 116.985 -0.304 RESID 70 (T): HA 3.607 3.607 3.994 -0.387 RESID 70 (T): C 176.434 176.434 176.680 -0.246 RESID 70 (T): CA 65.914 65.914 67.353 -1.439 RESID 70 (T): CB 68.169 68.169 68.195 -0.026 RESID 70 (T): H 10.382 10.382 7.513 2.869 RESID 71 (S): N 113.046 113.046 115.669 -2.623 RESID 71 (S): HA 3.993 3.993 4.214 -0.221 RESID 71 (S): C 177.594 177.594 175.550 2.044 RESID 71 (S): CA 62.500 62.500 61.886 0.614 RESID 71 (S): H 7.346 7.346 7.751 -0.405 RESID 72 (N): N 117.540 117.540 117.653 -0.113 RESID 72 (N): HA 4.598 4.598 4.655 -0.057 RESID 72 (N): C 175.595 175.595 176.517 -0.922 RESID 72 (N): CA 55.147 55.147 55.759 -0.612 RESID 72 (N): CB 38.821 38.821 39.023 -0.202 RESID 72 (N): H 8.078 8.078 7.561 0.517 RESID 73 (N): N 114.869 114.869 118.474 -3.605 RESID 73 (N): HA 5.159 5.159 4.598 0.561 RESID 73 (N): C 174.375 174.375 176.247 -1.872 RESID 73 (N): CA 52.976 52.976 54.326 -1.350 RESID 73 (N): CB 39.862 39.862 38.659 1.203 RESID 73 (N): H 7.290 7.290 8.649 -1.359 RESID 74 (A): N 124.647 124.647 121.842 2.805 RESID 74 (A): HA 3.721 3.721 3.810 -0.089 RESID 74 (A): C 177.908 177.908 178.321 -0.413 RESID 74 (A): CA 57.085 57.085 55.168 1.917 RESID 74 (A): CB 19.427 19.427 18.422 1.005 RESID 74 (A): H 7.105 7.105 8.689 -1.584 RESID 75 (D): N 114.917 114.917 117.665 -2.748 RESID 75 (D): HA 4.250 4.250 4.453 -0.203 RESID 75 (D): C 179.100 179.100 178.250 0.850 RESID 75 (D): CA 57.236 57.236 56.720 0.516 RESID 75 (D): CB 39.783 39.783 40.163 -0.379 RESID 75 (D): H 8.403 8.403 7.728 0.675 RESID 76 (K): N 121.888 121.888 120.444 1.444 RESID 76 (K): HA 4.053 4.053 4.115 -0.062 RESID 76 (K): C 178.832 178.832 179.089 -0.257 RESID 76 (K): CA 58.864 58.864 58.169 0.695 RESID 76 (K): CB 32.423 32.423 31.912 0.511 RESID 76 (K): H 7.652 7.652 7.896 -0.244 RESID 77 (L): N 118.644 118.644 120.078 -1.434 RESID 77 (L): HA 3.557 3.557 3.707 -0.150 RESID 77 (L): C 178.068 178.068 178.346 -0.278 RESID 77 (L): CA 57.692 57.692 57.763 -0.071 RESID 77 (L): CB 40.077 40.077 41.276 -1.199 RESID 77 (L): H 8.146 8.146 8.500 -0.354 RESID 78 (A): N 119.668 119.668 121.379 -1.711 RESID 78 (A): HA 3.990 3.990 3.895 0.095 RESID 78 (A): C 179.542 179.542 180.264 -0.722 RESID 78 (A): CA 54.937 54.937 54.869 0.068 RESID 78 (A): CB 18.080 18.080 18.018 0.062 RESID 78 (A): H 8.136 8.136 7.423 0.713 RESID 79 (A): N 118.918 118.918 121.574 -2.656 RESID 79 (A): HA 4.139 4.139 4.031 0.108 RESID 79 (A): C 180.800 180.800 179.205 1.595 RESID 79 (A): CA 54.571 54.571 54.860 -0.289 RESID 79 (A): CB 18.268 18.268 18.389 -0.121 RESID 79 (A): H 7.319 7.319 7.496 -0.177 RESID 80 (I): N 118.438 118.438 114.687 3.751 RESID 80 (I): HA 3.801 3.801 3.985 -0.184 RESID 80 (I): C 177.302 177.302 175.085 2.217 RESID 80 (I): CA 64.252 64.252 62.352 1.900 RESID 80 (I): CB 39.115 39.115 37.321 1.794 RESID 80 (I): H 8.227 8.227 7.461 0.766 RESID 81 (A): N 117.917 117.917 120.908 -2.991 RESID 81 (A): HA 4.466 4.466 4.592 -0.126 RESID 81 (A): C 176.153 176.153 176.069 0.084 RESID 81 (A): CA 51.404 51.404 49.778 1.626 RESID 81 (A): CB 20.200 20.200 19.713 0.487 RESID 81 (A): H 7.913 7.913 7.436 0.477 RESID 82 (A): N 124.086 124.086 127.502 -3.416 RESID 82 (A): HA 4.457 4.457 4.207 0.250 RESID 82 (A): CA 52.276 52.276 51.433 0.843 RESID 82 (A): CB 17.243 17.243 17.642 -0.399 RESID 82 (A): H 7.223 7.223 8.404 -1.181 RESID 83 (P): HA 4.692 4.692 4.238 0.454 RESID 83 (P): C 175.169 175.169 175.552 -0.383 RESID 83 (P): CA 63.767 63.767 63.755 0.012 RESID 83 (P): CB 32.624 32.624 29.419 3.205 RESID 84 (A): N 127.741 127.741 124.490 3.251 RESID 84 (A): HA 4.138 4.138 4.449 -0.311 RESID 84 (A): C 176.494 176.494 176.452 0.042 RESID 84 (A): CA 53.432 53.432 50.932 2.500 RESID 84 (A): CB 19.719 19.719 21.005 -1.286 RESID 84 (A): H 8.528 8.528 8.562 -0.034 RESID 85 (E): N 121.634 121.634 119.428 2.206 RESID 85 (E): HA 4.228 4.228 4.586 -0.358 RESID 85 (E): C 175.094 175.094 174.527 0.567 RESID 85 (E): CA 56.444 56.444 54.682 1.762 RESID 85 (E): CB 30.803 30.803 29.567 1.236 RESID 85 (E): H 8.166 8.166 8.256 -0.090 RESID 86 (I): N 122.543 122.543 119.827 2.716 RESID 86 (I): HA 5.269 5.269 4.730 0.539 RESID 86 (I): C 174.463 174.463 174.690 -0.227 RESID 86 (I): CA 59.329 59.329 59.872 -0.543 RESID 86 (I): CB 40.546 40.546 39.964 0.582 RESID 86 (I): H 7.925 7.925 8.135 -0.210 RESID 87 (F): N 122.457 122.457 123.017 -0.560 RESID 87 (F): HA 5.428 5.428 5.690 -0.262 RESID 87 (F): C 174.450 174.450 174.927 -0.477 RESID 87 (F): CA 55.029 55.029 55.633 -0.605 RESID 87 (F): CB 43.626 43.626 43.408 0.218 RESID 87 (F): H 9.050 9.050 8.717 0.333 RESID 88 (L): N 119.959 119.959 118.395 1.564 RESID 88 (L): HA 5.358 5.358 4.906 0.452 RESID 88 (L): C 176.627 176.627 175.034 1.593 RESID 88 (L): CA 52.654 52.654 53.761 -1.107 RESID 88 (L): CB 43.094 43.094 46.078 -2.984 RESID 88 (L): H 8.824 8.824 8.470 0.354 RESID 89 (L): N 124.096 124.096 123.631 0.465 RESID 89 (L): HA 4.432 4.432 5.022 -0.590 RESID 89 (L): C 176.693 176.693 176.007 0.686 RESID 89 (L): CA 55.385 55.385 53.886 1.499 RESID 89 (L): CB 43.537 43.537 43.828 -0.291 RESID 89 (L): H 8.293 8.293 8.193 0.100 RESID 90 (E): N 102.942 102.942 127.888 -24.946 RESID 90 (E): HA 3.895 3.895 4.142 -0.247 RESID 90 (E): C 175.199 175.199 176.651 -1.452 RESID 90 (E): CA 58.586 58.586 58.398 0.188 RESID 90 (E): CB 30.831 30.831 30.795 0.036 RESID 90 (E): H 9.394 9.394 8.530 0.864 RESID 91 (D): N 120.515 120.515 120.041 0.474 RESID 91 (D): HA 4.184 4.184 4.321 -0.137 RESID 91 (D): C 176.159 176.159 176.000 0.159 RESID 91 (D): CA 55.814 55.814 56.639 -0.825 RESID 91 (D): CB 39.033 39.033 40.997 -1.964 RESID 91 (D): H 9.210 9.210 8.772 0.438 RESID 92 (G): N 104.313 104.313 105.310 -0.997 RESID 92 (G): C 172.980 172.980 175.203 -2.223 RESID 92 (G): CA 46.946 46.946 44.637 2.309 RESID 92 (G): H 7.902 7.902 7.430 0.472 RESID 93 (I): N 121.445 121.445 122.716 -1.271 RESID 93 (I): HA 3.902 3.902 3.737 0.165 RESID 93 (I): C 176.528 176.528 176.582 -0.054 RESID 93 (I): CA 63.908 63.908 64.283 -0.375 RESID 93 (I): CB 38.416 38.416 37.927 0.489 RESID 93 (I): H 8.129 8.129 8.069 0.060 RESID 94 (D): N 126.304 126.304 120.029 6.275 RESID 94 (D): HA 4.436 4.436 4.277 0.159 RESID 94 (D): C 180.174 180.174 178.341 1.833 RESID 94 (D): CA 58.351 58.351 58.093 0.258 RESID 94 (D): CB 39.223 39.223 40.602 -1.379 RESID 94 (D): H 9.161 9.161 8.121 1.040 RESID 95 (G): N 110.690 110.690 107.250 3.440 RESID 95 (G): C 176.108 176.108 175.649 0.459 RESID 95 (G): CA 46.873 46.873 46.609 0.264 RESID 95 (G): H 8.080 8.080 8.451 -0.371 RESID 96 (W): N 126.965 126.965 124.328 2.637 RESID 96 (W): HA 3.795 3.795 4.210 -0.415 RESID 96 (W): C 177.058 177.058 177.425 -0.367 RESID 96 (W): CA 61.633 61.633 59.968 1.665 RESID 96 (W): CB 29.512 29.512 29.367 0.144 RESID 96 (W): H 8.007 8.007 7.610 0.397 RESID 97 (K): N 116.604 116.604 119.842 -3.238 RESID 97 (K): HA 4.090 4.090 4.080 0.010 RESID 97 (K): C 182.010 182.010 179.752 2.258 RESID 97 (K): CA 59.776 59.776 59.549 0.227 RESID 97 (K): CB 32.208 32.208 32.608 -0.400 RESID 97 (K): H 8.696 8.696 8.364 0.332 RESID 98 (R): N 122.491 122.491 119.003 3.488 RESID 98 (R): HA 4.050 4.050 4.144 -0.094 RESID 98 (R): C 177.666 177.666 177.942 -0.276 RESID 98 (R): CA 59.509 59.509 58.134 1.375 RESID 98 (R): CB 30.471 30.471 29.768 0.703 RESID 98 (R): H 8.280 8.280 7.622 0.658 RESID 99 (A): N 119.546 119.546 120.079 -0.533 RESID 99 (A): HA 4.276 4.276 4.097 0.179 RESID 99 (A): C 176.800 176.800 177.875 -1.075 RESID 99 (A): CA 52.254 52.254 52.936 -0.682 RESID 99 (A): CB 18.270 18.270 18.353 -0.083 RESID 99 (A): H 7.519 7.519 8.181 -0.662 RESID 100 (G): N 106.339 106.339 105.533 0.806 RESID 100 (G): C 174.232 174.232 174.104 0.128 RESID 100 (G): CA 45.050 45.050 44.797 0.253 RESID 100 (G): H 7.926 7.926 7.515 0.411 RESID 101 (L): N 122.181 122.181 120.114 2.067 RESID 101 (L): HA 4.286 4.286 4.562 -0.276 RESID 101 (L): CA 53.183 53.183 50.910 2.273 RESID 101 (L): CB 37.320 37.320 42.834 -5.514 RESID 101 (L): H 6.976 6.976 7.261 -0.285 RESID 102 (P): HA 4.476 4.476 4.626 -0.150 RESID 102 (P): C 177.424 177.424 176.239 1.185 RESID 102 (P): CA 64.014 64.014 62.816 1.198 RESID 102 (P): CB 33.200 33.200 31.914 1.286 RESID 103 (V): N 110.512 110.512 116.891 -6.379 RESID 103 (V): HA 4.643 4.643 4.317 0.326 RESID 103 (V): C 174.297 174.297 174.797 -0.500 RESID 103 (V): CA 59.693 59.693 59.328 0.365 RESID 103 (V): CB 35.980 35.980 33.708 2.272 RESID 103 (V): H 8.073 8.073 7.960 0.113 RESID 104 (A): N 125.898 125.898 124.038 1.860 RESID 104 (A): HA 4.550 4.550 4.660 -0.110 RESID 104 (A): C 176.190 176.190 175.313 0.877 RESID 104 (A): CA 50.699 50.699 50.782 -0.083 RESID 104 (A): CB 19.534 19.534 21.049 -1.515 RESID 104 (A): H 8.996 8.996 7.704 1.292 RESID 105 (V): N 119.534 119.534 123.026 -3.492 RESID 105 (V): HA 4.615 4.615 4.213 0.402 RESID 105 (V): C 175.576 175.576 175.502 0.074 RESID 105 (V): CA 60.234 60.234 61.479 -1.245 RESID 105 (V): CB 34.683 34.683 32.994 1.689 RESID 105 (V): H 8.276 8.276 8.385 -0.109 RESID 106 (N): N 123.346 123.346 127.673 -4.327 RESID 106 (N): HA 4.748 4.748 4.674 0.074 RESID 106 (N): C 173.877 173.877 173.838 0.039 RESID 106 (N): CA 53.465 53.465 53.339 0.126 RESID 106 (N): CB 39.424 39.424 38.294 1.130 RESID 106 (N): H 8.190 8.190 8.642 -0.452 N HA C CA CB H RESID 3 (L): 2.155 0.093 -0.190 -0.359 3.342 0.410 RESID 4 (T): -2.552 -0.183 -0.714 0.435 -0.119 0.070 RESID 5 (T): 7.126 0.805 0.388 0.287 -0.490 0.291 RESID 6 (I): -0.233 0.484 -0.427 -1.233 0.169 -0.167 RESID 7 (S): 3.968 -0.355 ----- 0.651 -0.868 0.816 RESID 8 (P): ----- -0.073 -1.762 1.052 0.880 ----- RESID 9 (H): -1.325 -0.214 0.934 0.965 -0.445 -0.118 RESID 10 (D): 0.843 -0.056 1.174 0.032 -1.375 -0.814 RESID 11 (A): 1.258 -0.136 -1.514 -0.127 0.229 1.304 RESID 12 (Q): -0.213 -0.025 0.038 1.315 0.710 0.520 RESID 13 (E): -0.554 0.022 -0.590 0.189 -0.266 -0.587 RESID 14 (L): 0.783 -0.233 1.361 0.541 -0.428 -0.267 RESID 15 (I): 3.984 0.324 2.768 0.274 1.170 0.319 RESID 16 (A): 4.073 -0.054 0.772 0.995 -1.133 0.486 RESID 17 (R): -2.620 -0.019 -0.626 -0.982 -1.394 -1.166 RESID 18 (G): 1.888 ----- 0.962 0.529 ----- -0.515 RESID 19 (A): 0.918 0.017 -0.419 0.589 -0.461 0.491 RESID 20 (K): -0.835 -0.056 -0.794 -1.156 0.357 -0.444 RESID 21 (L): 0.031 0.393 -1.687 -1.776 1.512 0.039 RESID 22 (I): 6.138 0.024 -0.956 0.576 -1.939 0.660 RESID 23 (D): 5.147 -1.543 0.999 -1.532 -0.801 0.123 RESID 24 (I): -2.873 0.421 5.234 0.491 -0.011 -0.059 RESID 25 (R): -0.086 -0.308 -2.038 1.731 -0.192 0.664 RESID 26 (D): -7.765 -0.271 0.758 2.008 0.758 -0.753 RESID 27 (A): -9.307 0.065 0.467 0.311 -0.214 -0.013 RESID 28 (D): -3.676 0.041 -0.177 -1.092 -0.823 0.683 RESID 29 (E): 1.024 -0.099 -0.467 0.220 -0.629 -1.376 RESID 30 (Y): -0.687 -0.376 -0.944 0.235 0.920 0.035 RESID 31 (L): -1.720 0.024 0.762 -0.688 -0.221 -0.506 RESID 32 (R): 0.477 0.020 0.610 0.935 0.355 -0.442 RESID 33 (E): -0.901 0.314 -0.093 0.286 -0.869 0.135 RESID 34 (H): -1.121 0.796 -1.115 0.904 -1.803 -0.542 RESID 35 (I): 7.168 -0.179 ----- 3.817 1.715 1.965 RESID 36 (P): ----- -0.524 1.200 2.766 0.269 ----- RESID 37 (E): -3.656 -0.464 1.561 2.401 -0.937 0.378 RESID 38 (A): 1.185 -0.260 2.546 1.316 -0.691 0.738 RESID 39 (D): 3.519 0.044 -0.968 -0.930 2.583 0.329 RESID 40 (L): 0.226 -0.055 0.688 0.734 -0.946 -0.110 RESID 41 (A): 0.209 -0.336 ----- 0.152 -1.072 0.306 RESID 42 (P): ----- -0.288 0.886 -0.736 1.595 ----- RESID 43 (L): 1.107 -0.083 -1.148 0.904 0.111 -0.178 RESID 44 (S): -2.580 -0.101 0.881 -0.303 -1.210 0.546 RESID 45 (V): 0.941 -0.124 1.501 0.880 0.229 -1.168 RESID 46 (L): -0.208 -0.267 2.241 -0.012 -0.379 -0.056 RESID 47 (E): -1.461 -0.260 -0.824 0.827 0.501 0.787 RESID 48 (Q): 0.007 0.033 -0.237 0.419 1.103 -0.148 RESID 49 (S): -6.216 0.366 -0.256 -1.471 0.520 0.561 RESID 50 (G): 1.190 ----- -0.657 -0.531 ----- 0.044 RESID 51 (L): -3.914 -0.632 ----- 1.133 -0.539 0.663 RESID 52 (P): ----- -0.156 -0.317 -0.107 2.635 ----- RESID 53 (A): 1.646 -0.118 1.183 0.879 -0.284 -0.473 RESID 54 (K): -4.964 0.101 -1.799 -0.968 -0.291 0.183 RESID 55 (L): -0.789 0.004 -3.490 -2.734 -0.606 -0.576 RESID 56 (R): -0.076 -0.437 -0.226 1.323 -0.878 -0.882 RESID 57 (H): 5.683 0.034 1.018 -0.235 3.004 -0.235 RESID 58 (E): 2.266 -0.393 1.603 3.023 -2.282 -0.570 RESID 59 (Q): -1.206 0.028 -1.286 0.774 1.171 0.227 RESID 60 (I): 0.775 -0.310 -0.893 0.116 1.178 0.567 RESID 61 (I): 5.689 0.167 0.928 -1.219 -0.634 0.288 RESID 62 (F): -1.635 0.261 1.172 1.106 1.252 0.745 RESID 63 (H): 0.490 0.813 -2.406 0.236 5.940 0.619 RESID 64 (C): -2.763 0.167 1.801 -0.619 -2.215 -0.283 RESID 65 (Q): 2.164 0.374 -2.213 0.362 1.057 -0.100 RESID 66 (A): 3.461 0.318 0.523 -1.419 0.793 1.045 RESID 67 (G): 6.381 ----- -1.226 -0.236 ----- 0.698 RESID 68 (K): -0.666 0.052 -0.398 0.174 0.576 -0.614 RESID 69 (R): 7.813 -0.103 2.662 1.386 1.604 0.499 RESID 70 (T): -0.304 -0.387 -0.246 -1.439 -0.026 2.869 RESID 71 (S): -2.623 -0.221 2.044 0.614 ----- -0.405 RESID 72 (N): -0.113 -0.057 -0.922 -0.612 -0.202 0.517 RESID 73 (N): -3.605 0.561 -1.872 -1.350 1.203 -1.359 RESID 74 (A): 2.805 -0.089 -0.413 1.917 1.005 -1.584 RESID 75 (D): -2.748 -0.203 0.850 0.516 -0.379 0.675 RESID 76 (K): 1.444 -0.062 -0.257 0.695 0.511 -0.244 RESID 77 (L): -1.434 -0.150 -0.278 -0.071 -1.199 -0.354 RESID 78 (A): -1.711 0.095 -0.722 0.068 0.062 0.713 RESID 79 (A): -2.656 0.108 1.595 -0.289 -0.121 -0.177 RESID 80 (I): 3.751 -0.184 2.217 1.900 1.794 0.766 RESID 81 (A): -2.991 -0.126 0.084 1.626 0.487 0.477 RESID 82 (A): -3.416 0.250 ----- 0.843 -0.399 -1.181 RESID 83 (P): ----- 0.454 -0.383 0.012 3.205 ----- RESID 84 (A): 3.251 -0.311 0.042 2.500 -1.286 -0.034 RESID 85 (E): 2.206 -0.358 0.567 1.762 1.236 -0.090 RESID 86 (I): 2.716 0.539 -0.227 -0.543 0.582 -0.210 RESID 87 (F): -0.560 -0.262 -0.477 -0.605 0.218 0.333 RESID 88 (L): 1.564 0.452 1.593 -1.107 -2.984 0.354 RESID 89 (L): 0.465 -0.590 0.686 1.499 -0.291 0.100 RESID 90 (E): -24.946 -0.247 -1.452 0.188 0.036 0.864 RESID 91 (D): 0.474 -0.137 0.159 -0.825 -1.964 0.438 RESID 92 (G): -0.997 ----- -2.223 2.309 ----- 0.472 RESID 93 (I): -1.271 0.165 -0.054 -0.375 0.489 0.060 RESID 94 (D): 6.275 0.159 1.833 0.258 -1.379 1.040 RESID 95 (G): 3.440 ----- 0.459 0.264 ----- -0.371 RESID 96 (W): 2.637 -0.415 -0.367 1.665 0.144 0.397 RESID 97 (K): -3.238 0.010 2.258 0.227 -0.400 0.332 RESID 98 (R): 3.488 -0.094 -0.276 1.375 0.703 0.658 RESID 99 (A): -0.533 0.179 -1.075 -0.682 -0.083 -0.662 RESID 100 (G): 0.806 ----- 0.128 0.253 ----- 0.411 RESID 101 (L): 2.067 -0.276 ----- 2.273 -5.514 -0.285 RESID 102 (P): ----- -0.150 1.185 1.198 1.286 ----- RESID 103 (V): -6.379 0.326 -0.500 0.365 2.272 0.113 RESID 104 (A): 1.860 -0.110 0.877 -0.083 -1.515 1.292 RESID 105 (V): -3.492 0.402 0.074 -1.245 1.689 -0.109 RESID 106 (N): -4.327 0.074 0.039 0.126 1.130 -0.452 DATA CS_STAT_INFO N RMS: 4.067 ppm Count: 99 Average Difference: 0.032 +/- 4.087 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 111 Average Difference: 0.009 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.325 ppm Count: 99 Average Difference: -0.117 +/- 1.327 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 105 Average Difference: -0.337 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.453 ppm Count: 98 Average Difference: -0.116 +/- 1.456 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 99 Average Difference: -0.104 +/- 0.682 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.104 125.104 123.827 1.277 RESID 2 (A): HA 4.287 4.287 4.356 -0.069 RESID 2 (A): C 176.800 176.800 176.654 0.146 RESID 2 (A): CA 52.429 52.429 52.218 0.211 RESID 2 (A): CB 19.407 19.407 18.843 0.564 RESID 2 (A): H 8.344 8.344 8.202 0.142 RESID 3 (L): N 120.515 120.515 115.008 5.507 RESID 3 (L): HA 4.452 4.452 5.319 -0.867 RESID 3 (L): C 176.497 176.497 176.339 0.158 RESID 3 (L): CA 54.698 54.698 53.719 0.979 RESID 3 (L): CB 43.203 43.203 43.223 -0.020 RESID 3 (L): H 8.070 8.070 7.288 0.782 RESID 4 (T): N 117.803 117.803 117.299 0.504 RESID 4 (T): HA 4.480 4.480 4.673 -0.193 RESID 4 (T): C 173.872 173.872 174.329 -0.457 RESID 4 (T): CA 62.247 62.247 60.969 1.278 RESID 4 (T): CB 70.533 70.533 72.245 -1.712 RESID 4 (T): H 7.954 7.954 8.371 -0.417 RESID 5 (T): N 121.501 121.501 116.026 5.475 RESID 5 (T): HA 5.289 5.289 4.967 0.322 RESID 5 (T): C 174.162 174.162 174.003 0.159 RESID 5 (T): CA 62.102 62.102 62.356 -0.254 RESID 5 (T): CB 69.457 69.457 69.883 -0.426 RESID 5 (T): H 8.640 8.640 8.438 0.202 RESID 6 (I): N 122.023 122.023 123.646 -1.623 RESID 6 (I): HA 4.988 4.988 4.581 0.407 RESID 6 (I): C 173.377 173.377 174.136 -0.759 RESID 6 (I): CA 58.611 58.611 59.468 -0.857 RESID 6 (I): CB 42.821 42.821 43.124 -0.304 RESID 6 (I): H 8.977 8.977 9.211 -0.234 RESID 7 (S): N 122.659 122.659 118.811 3.848 RESID 7 (S): HA 4.768 4.768 5.126 -0.358 RESID 7 (S): CA 56.790 56.790 55.554 1.236 RESID 7 (S): CB 63.235 63.235 63.468 -0.233 RESID 7 (S): H 9.242 9.242 8.673 0.569 RESID 8 (P): HA 4.207 4.207 4.321 -0.114 RESID 8 (P): C 176.787 176.787 178.058 -1.271 RESID 8 (P): CA 66.443 66.443 65.628 0.815 RESID 8 (P): CB 32.724 32.724 31.913 0.811 RESID 9 (H): N 113.700 113.700 114.589 -0.889 RESID 9 (H): HA 3.990 3.990 4.402 -0.412 RESID 9 (H): C 178.123 178.123 177.457 0.666 RESID 9 (H): CA 60.827 60.827 59.576 1.251 RESID 9 (H): CB 29.552 29.552 30.105 -0.553 RESID 9 (H): H 8.172 8.172 8.155 0.017 RESID 10 (D): N 120.665 120.665 120.483 0.182 RESID 10 (D): HA 4.369 4.369 4.465 -0.096 RESID 10 (D): C 179.100 179.100 178.018 1.082 RESID 10 (D): CA 57.071 57.071 57.574 -0.503 RESID 10 (D): CB 39.529 39.529 40.960 -1.431 RESID 10 (D): H 7.706 7.706 8.866 -1.160 RESID 11 (A): N 123.686 123.686 121.865 1.821 RESID 11 (A): HA 3.782 3.782 3.945 -0.163 RESID 11 (A): C 178.260 178.260 179.606 -1.346 RESID 11 (A): CA 55.142 55.142 55.101 0.041 RESID 11 (A): CB 18.293 18.293 18.223 0.070 RESID 11 (A): H 8.896 8.896 7.698 1.198 RESID 12 (Q): N 117.521 117.521 118.056 -0.535 RESID 12 (Q): HA 4.000 4.000 4.201 -0.201 RESID 12 (Q): C 178.499 178.499 178.222 0.277 RESID 12 (Q): CA 60.102 60.102 59.346 0.756 RESID 12 (Q): CB 28.743 28.743 28.350 0.393 RESID 12 (Q): H 8.431 8.431 8.080 0.351 RESID 13 (E): N 118.578 118.578 118.929 -0.351 RESID 13 (E): HA 4.059 4.059 4.066 -0.007 RESID 13 (E): C 178.352 178.352 179.477 -1.125 RESID 13 (E): CA 59.079 59.079 59.117 -0.038 RESID 13 (E): CB 29.213 29.213 29.256 -0.043 RESID 13 (E): H 7.234 7.234 7.729 -0.495 RESID 14 (L): N 119.848 119.848 120.219 -0.371 RESID 14 (L): HA 3.891 3.891 4.095 -0.204 RESID 14 (L): C 180.773 180.773 178.639 2.134 RESID 14 (L): CA 57.958 57.958 57.541 0.417 RESID 14 (L): CB 41.715 41.715 41.924 -0.209 RESID 14 (L): H 7.582 7.582 8.231 -0.649 RESID 15 (I): N 122.392 122.392 117.726 4.666 RESID 15 (I): HA 3.924 3.924 3.679 0.245 RESID 15 (I): C 180.109 180.109 177.421 2.688 RESID 15 (I): CA 64.663 64.663 64.557 0.106 RESID 15 (I): CB 38.900 38.900 37.870 1.030 RESID 15 (I): H 8.772 8.772 8.055 0.717 RESID 16 (A): N 123.856 123.856 119.674 4.182 RESID 16 (A): HA 4.183 4.183 4.242 -0.059 RESID 16 (A): C 179.100 179.100 178.816 0.284 RESID 16 (A): CA 54.806 54.806 53.946 0.860 RESID 16 (A): CB 17.646 17.646 18.855 -1.209 RESID 16 (A): H 7.808 7.808 7.323 0.485 RESID 17 (R): N 115.329 115.329 117.827 -2.498 RESID 17 (R): HA 4.404 4.404 4.361 0.043 RESID 17 (R): C 176.446 176.446 177.693 -1.247 RESID 17 (R): CA 56.015 56.015 56.961 -0.946 RESID 17 (R): CB 30.676 30.676 31.350 -0.674 RESID 17 (R): H 7.280 7.280 8.435 -1.155 RESID 18 (G): N 107.395 107.395 104.316 3.079 RESID 18 (G): C 174.072 174.072 173.532 0.540 RESID 18 (G): CA 45.218 45.218 44.788 0.430 RESID 18 (G): H 7.795 7.795 8.398 -0.603 RESID 19 (A): N 123.197 123.197 124.036 -0.839 RESID 19 (A): HA 4.217 4.217 4.095 0.122 RESID 19 (A): C 176.261 176.261 177.405 -1.144 RESID 19 (A): CA 52.674 52.674 53.275 -0.601 RESID 19 (A): CB 19.411 19.411 19.254 0.157 RESID 19 (A): H 7.980 7.980 7.582 0.398 RESID 20 (K): N 118.629 118.629 122.606 -3.977 RESID 20 (K): HA 4.308 4.308 4.410 -0.102 RESID 20 (K): C 173.981 173.981 175.144 -1.163 RESID 20 (K): CA 53.820 53.820 55.269 -1.449 RESID 20 (K): CB 33.571 33.571 32.891 0.680 RESID 20 (K): H 7.589 7.589 8.017 -0.428 RESID 21 (L): N 126.686 126.686 126.735 -0.049 RESID 21 (L): HA 5.154 5.154 4.557 0.597 RESID 21 (L): C 174.076 174.076 175.848 -1.772 RESID 21 (L): CA 53.262 53.262 55.164 -1.902 RESID 21 (L): CB 44.350 44.350 42.484 1.866 RESID 21 (L): H 8.812 8.812 8.622 0.190 RESID 22 (I): N 127.566 127.566 122.719 4.847 RESID 22 (I): HA 4.678 4.678 4.969 -0.291 RESID 22 (I): C 173.136 173.136 174.035 -0.899 RESID 22 (I): CA 60.160 60.160 59.301 0.859 RESID 22 (I): CB 39.842 39.842 41.015 -1.173 RESID 22 (I): H 9.416 9.416 8.811 0.605 RESID 23 (D): N 129.217 129.217 124.316 4.901 RESID 23 (D): HA 3.806 3.806 5.146 -1.340 RESID 23 (D): C 176.042 176.042 175.299 0.743 RESID 23 (D): CA 52.005 52.005 51.874 0.131 RESID 23 (D): CB 42.984 42.984 43.728 -0.744 RESID 23 (D): H 8.619 8.619 8.644 -0.025 RESID 24 (I): N 115.522 115.522 119.488 -3.966 RESID 24 (I): HA 5.255 5.255 4.718 0.537 RESID 24 (I): C 178.920 178.920 173.916 5.004 RESID 24 (I): CA 60.188 60.188 60.085 0.103 RESID 24 (I): CB 38.015 38.015 38.926 -0.911 RESID 24 (I): H 7.877 7.877 7.746 0.131 RESID 25 (R): N 124.317 124.317 122.224 2.093 RESID 25 (R): HA 4.170 4.170 4.553 -0.383 RESID 25 (R): C 171.756 171.756 174.491 -2.735 RESID 25 (R): CA 56.547 56.547 54.721 1.826 RESID 25 (R): CB 30.897 30.897 31.410 -0.513 RESID 25 (R): H 8.235 8.235 7.779 0.456 RESID 26 (D): N 112.059 112.059 120.626 -8.567 RESID 26 (D): HA 4.609 4.609 4.956 -0.347 RESID 26 (D): C 177.934 177.934 176.727 1.207 RESID 26 (D): CA 54.398 54.398 53.300 1.099 RESID 26 (D): CB 42.029 42.029 41.451 0.578 RESID 26 (D): H 7.730 7.730 8.528 -0.798 RESID 27 (A): N 121.435 121.435 129.158 -7.723 RESID 27 (A): HA 3.959 3.959 3.897 0.062 RESID 27 (A): C 179.388 179.388 178.681 0.707 RESID 27 (A): CA 55.829 55.829 56.010 -0.181 RESID 27 (A): CB 18.572 18.572 18.280 0.292 RESID 27 (A): H 8.797 8.797 8.902 -0.105 RESID 28 (D): N 114.759 114.759 117.959 -3.200 RESID 28 (D): HA 4.314 4.314 4.340 -0.026 RESID 28 (D): C 178.738 178.738 179.186 -0.448 RESID 28 (D): CA 56.997 56.997 57.574 -0.577 RESID 28 (D): CB 39.811 39.811 40.168 -0.357 RESID 28 (D): H 8.755 8.755 8.787 -0.032 RESID 29 (E): N 119.562 119.562 118.613 0.949 RESID 29 (E): HA 4.116 4.116 4.280 -0.164 RESID 29 (E): C 178.473 178.473 179.008 -0.535 RESID 29 (E): CA 58.928 58.928 58.704 0.224 RESID 29 (E): CB 29.395 29.395 30.241 -0.846 RESID 29 (E): H 7.446 7.446 8.923 -1.477 RESID 30 (Y): N 120.494 120.494 120.886 -0.392 RESID 30 (Y): HA 4.092 4.092 4.623 -0.531 RESID 30 (Y): C 176.988 176.988 178.613 -1.625 RESID 30 (Y): CA 60.931 60.931 60.779 0.152 RESID 30 (Y): CB 39.534 39.534 38.678 0.855 RESID 30 (Y): H 7.545 7.545 7.451 0.094 RESID 31 (L): N 118.227 118.227 120.454 -2.227 RESID 31 (L): HA 3.916 3.916 3.962 -0.046 RESID 31 (L): C 178.824 178.824 177.914 0.910 RESID 31 (L): CA 57.444 57.444 58.812 -1.368 RESID 31 (L): CB 41.941 41.941 42.095 -0.154 RESID 31 (L): H 8.235 8.235 9.044 -0.809 RESID 32 (R): N 117.334 117.334 114.215 3.119 RESID 32 (R): HA 4.112 4.112 4.078 0.034 RESID 32 (R): C 177.008 177.008 175.919 1.089 RESID 32 (R): CA 59.366 59.366 58.324 1.042 RESID 32 (R): CB 30.938 30.938 30.466 0.472 RESID 32 (R): H 7.133 7.133 7.665 -0.532 RESID 33 (E): N 117.282 117.282 118.826 -1.544 RESID 33 (E): HA 4.893 4.893 4.767 0.126 RESID 33 (E): C 173.503 173.503 173.703 -0.200 RESID 33 (E): CA 56.291 56.291 55.841 0.450 RESID 33 (E): CB 32.248 32.248 32.090 0.158 RESID 33 (E): H 7.521 7.521 7.371 0.150 RESID 34 (H): N 117.828 117.828 119.242 -1.414 RESID 34 (H): HA 4.627 4.627 4.195 0.432 RESID 34 (H): C 171.950 171.950 173.045 -1.095 RESID 34 (H): CA 54.304 54.304 53.951 0.353 RESID 34 (H): CB 30.712 30.712 32.302 -1.590 RESID 34 (H): H 8.354 8.354 8.814 -0.460 RESID 35 (I): N 126.965 126.965 117.124 9.841 RESID 35 (I): HA 3.973 3.973 4.581 -0.608 RESID 35 (I): CA 60.500 60.500 57.842 2.658 RESID 35 (I): CB 38.822 38.822 38.488 0.334 RESID 35 (I): H 10.032 10.032 7.593 2.439 RESID 36 (P): HA 4.033 4.033 4.419 -0.386 RESID 36 (P): C 177.308 177.308 176.085 1.223 RESID 36 (P): CA 66.191 66.191 64.128 2.063 RESID 36 (P): CB 31.701 31.701 30.869 0.832 RESID 37 (E): N 113.735 113.735 114.336 -0.601 RESID 37 (E): HA 4.083 4.083 4.482 -0.399 RESID 37 (E): C 176.274 176.274 175.394 0.880 RESID 37 (E): CA 58.285 58.285 55.356 2.929 RESID 37 (E): CB 28.895 28.895 30.337 -1.442 RESID 37 (E): H 8.625 8.625 8.526 0.099 RESID 38 (A): N 122.325 122.325 123.217 -0.892 RESID 38 (A): HA 4.484 4.484 4.620 -0.136 RESID 38 (A): C 178.043 178.043 175.439 2.604 RESID 38 (A): CA 52.385 52.385 50.753 1.632 RESID 38 (A): CB 21.151 21.151 22.009 -0.858 RESID 38 (A): H 8.160 8.160 8.096 0.064 RESID 39 (D): N 123.726 123.726 121.744 1.982 RESID 39 (D): HA 4.856 4.856 4.755 0.101 RESID 39 (D): C 174.077 174.077 175.213 -1.136 RESID 39 (D): CA 53.498 53.498 53.529 -0.031 RESID 39 (D): CB 45.176 45.176 41.810 3.365 RESID 39 (D): H 9.095 9.095 9.028 0.067 RESID 40 (L): N 123.111 123.111 125.112 -2.001 RESID 40 (L): HA 4.339 4.339 4.092 0.247 RESID 40 (L): C 176.159 176.159 175.450 0.709 RESID 40 (L): CA 54.766 54.766 54.708 0.058 RESID 40 (L): CB 41.988 41.988 42.559 -0.570 RESID 40 (L): H 8.199 8.199 8.600 -0.401 RESID 41 (A): N 130.678 130.678 130.151 0.527 RESID 41 (A): HA 4.430 4.430 4.659 -0.229 RESID 41 (A): CA 49.844 49.844 49.691 0.153 RESID 41 (A): CB 18.765 18.765 19.594 -0.829 RESID 41 (A): H 8.705 8.705 8.613 0.092 RESID 42 (P): HA 4.133 4.133 4.417 -0.284 RESID 42 (P): C 178.946 178.946 177.658 1.288 RESID 42 (P): CA 62.119 62.119 62.956 -0.837 RESID 42 (P): CB 33.383 33.383 32.084 1.299 RESID 43 (L): N 124.604 124.604 122.862 1.742 RESID 43 (L): HA 3.881 3.881 4.189 -0.308 RESID 43 (L): C 176.869 176.869 178.209 -1.340 RESID 43 (L): CA 58.639 58.639 57.777 0.862 RESID 43 (L): CB 41.848 41.848 41.969 -0.121 RESID 43 (L): H 8.330 8.330 8.186 0.144 RESID 44 (S): N 110.167 110.167 115.020 -4.853 RESID 44 (S): HA 4.147 4.147 4.215 -0.068 RESID 44 (S): C 177.107 177.107 176.264 0.843 RESID 44 (S): CA 61.043 61.043 61.176 -0.133 RESID 44 (S): CB 61.765 61.765 62.967 -1.202 RESID 44 (S): H 8.553 8.553 8.400 0.153 RESID 45 (V): N 123.549 123.549 118.169 5.380 RESID 45 (V): HA 3.825 3.825 4.020 -0.195 RESID 45 (V): C 178.328 178.328 177.165 1.163 RESID 45 (V): CA 65.576 65.576 64.558 1.017 RESID 45 (V): CB 31.889 31.889 31.911 -0.022 RESID 45 (V): H 7.181 7.181 7.482 -0.301 RESID 46 (L): N 120.336 120.336 121.989 -1.653 RESID 46 (L): HA 3.826 3.826 3.881 -0.055 RESID 46 (L): C 179.996 179.996 178.425 1.571 RESID 46 (L): CA 57.602 57.602 58.458 -0.856 RESID 46 (L): CB 41.691 41.691 41.700 -0.009 RESID 46 (L): H 8.040 8.040 8.080 -0.040 RESID 47 (E): N 115.713 115.713 118.069 -2.356 RESID 47 (E): HA 3.820 3.820 3.876 -0.056 RESID 47 (E): C 177.029 177.029 178.540 -1.511 RESID 47 (E): CA 59.317 59.317 59.098 0.219 RESID 47 (E): CB 30.526 30.526 29.410 1.116 RESID 47 (E): H 8.567 8.567 7.723 0.844 RESID 48 (Q): N 116.740 116.740 116.921 -0.181 RESID 48 (Q): HA 4.281 4.281 4.129 0.152 RESID 48 (Q): C 177.605 177.605 178.183 -0.578 RESID 48 (Q): CA 57.827 57.827 57.592 0.235 RESID 48 (Q): CB 29.985 29.985 29.122 0.863 RESID 48 (Q): H 7.472 7.472 7.737 -0.265 RESID 49 (S): N 111.004 111.004 114.994 -3.990 RESID 49 (S): HA 4.648 4.648 4.240 0.408 RESID 49 (S): C 174.859 174.859 175.178 -0.319 RESID 49 (S): CA 58.406 58.406 59.834 -1.428 RESID 49 (S): CB 64.758 64.758 64.218 0.541 RESID 49 (S): H 8.657 8.657 8.425 0.232 RESID 50 (G): N 110.839 110.839 109.064 1.775 RESID 50 (G): C 172.398 172.398 173.469 -1.071 RESID 50 (G): CA 44.444 44.444 44.964 -0.520 RESID 50 (G): H 7.846 7.846 7.982 -0.136 RESID 51 (L): N 121.009 121.009 122.822 -1.813 RESID 51 (L): HA 4.244 4.244 4.793 -0.549 RESID 51 (L): CA 52.593 52.593 51.258 1.335 RESID 51 (L): CB 43.381 43.381 43.218 0.163 RESID 51 (L): H 8.647 8.647 7.897 0.750 RESID 52 (P): HA 4.349 4.349 4.546 -0.197 RESID 52 (P): C 177.247 177.247 177.167 0.080 RESID 52 (P): CA 62.980 62.980 62.681 0.299 RESID 52 (P): CB 32.423 32.423 30.277 2.146 RESID 53 (A): N 126.595 126.595 127.360 -0.765 RESID 53 (A): HA 3.870 3.870 3.880 -0.010 RESID 53 (A): C 180.484 180.484 179.303 1.181 RESID 53 (A): CA 55.829 55.829 54.991 0.838 RESID 53 (A): CB 18.248 18.248 18.529 -0.281 RESID 53 (A): H 8.643 8.643 8.406 0.237 RESID 54 (K): N 113.898 113.898 118.928 -5.030 RESID 54 (K): HA 4.167 4.167 4.143 0.024 RESID 54 (K): C 176.704 176.704 178.998 -2.294 RESID 54 (K): CA 57.893 57.893 58.575 -0.681 RESID 54 (K): CB 31.892 31.892 32.188 -0.296 RESID 54 (K): H 8.442 8.442 8.163 0.279 RESID 55 (L): N 117.932 117.932 118.975 -1.043 RESID 55 (L): HA 4.308 4.308 4.243 0.065 RESID 55 (L): C 174.589 174.589 177.975 -3.386 RESID 55 (L): CA 54.003 54.003 56.974 -2.971 RESID 55 (L): CB 41.649 41.649 42.222 -0.573 RESID 55 (L): H 7.805 7.805 8.579 -0.774 RESID 56 (R): N 116.873 116.873 116.521 0.352 RESID 56 (R): HA 4.006 4.006 4.612 -0.606 RESID 56 (R): C 175.542 175.542 175.540 0.002 RESID 56 (R): CA 57.428 57.428 55.487 1.941 RESID 56 (R): CB 29.651 29.651 30.992 -1.341 RESID 56 (R): H 6.971 6.971 8.096 -1.125 RESID 57 (H): N 122.622 122.622 116.902 5.720 RESID 57 (H): HA 4.596 4.596 4.612 -0.016 RESID 57 (H): C 173.855 173.855 173.168 0.687 RESID 57 (H): CA 55.780 55.780 56.170 -0.390 RESID 57 (H): CB 33.878 33.878 31.560 2.318 RESID 57 (H): H 7.281 7.281 7.486 -0.205 RESID 58 (E): N 120.479 120.479 118.267 2.212 RESID 58 (E): HA 4.052 4.052 4.399 -0.347 RESID 58 (E): C 176.762 176.762 175.111 1.651 RESID 58 (E): CA 59.634 59.634 56.411 3.223 RESID 58 (E): CB 29.931 29.931 31.422 -1.490 RESID 58 (E): H 7.626 7.626 8.119 -0.493 RESID 59 (Q): N 118.110 118.110 118.674 -0.564 RESID 59 (Q): HA 5.479 5.479 5.346 0.133 RESID 59 (Q): C 174.322 174.322 174.976 -0.654 RESID 59 (Q): CA 55.486 55.486 54.790 0.696 RESID 59 (Q): CB 33.151 33.151 31.554 1.597 RESID 59 (Q): H 8.560 8.560 7.964 0.596 RESID 60 (I): N 122.789 122.789 122.302 0.487 RESID 60 (I): HA 4.531 4.531 4.684 -0.153 RESID 60 (I): C 173.352 173.352 174.336 -0.984 RESID 60 (I): CA 59.794 59.794 59.953 -0.159 RESID 60 (I): CB 43.188 43.188 41.377 1.812 RESID 60 (I): H 8.735 8.735 8.038 0.697 RESID 61 (I): N 125.871 125.871 122.562 3.309 RESID 61 (I): HA 5.002 5.002 4.556 0.446 RESID 61 (I): C 175.195 175.195 174.402 0.793 RESID 61 (I): CA 58.419 58.419 59.768 -1.349 RESID 61 (I): CB 40.270 40.270 40.394 -0.124 RESID 61 (I): H 9.057 9.057 8.738 0.319 RESID 62 (F): N 123.742 123.742 125.414 -1.672 RESID 62 (F): HA 5.810 5.810 5.405 0.405 RESID 62 (F): C 176.135 176.135 174.767 1.368 RESID 62 (F): CA 56.960 56.960 56.045 0.915 RESID 62 (F): CB 43.352 43.352 41.952 1.400 RESID 62 (F): H 8.977 8.977 8.248 0.729 RESID 63 (H): N 116.939 116.939 117.735 -0.796 RESID 63 (H): HA 5.979 5.979 5.187 0.792 RESID 63 (H): C 171.108 171.108 173.205 -2.097 RESID 63 (H): CA 54.115 54.115 55.024 -0.909 RESID 63 (H): CB 36.861 36.861 31.795 5.066 RESID 63 (H): H 9.298 9.298 8.236 1.062 RESID 64 (C): N 119.251 119.251 122.216 -2.965 RESID 64 (C): HA 5.044 5.044 5.410 -0.366 RESID 64 (C): C 177.438 177.438 175.633 1.805 RESID 64 (C): CA 56.886 56.886 55.486 1.400 RESID 64 (C): CB 29.425 29.425 31.657 -2.232 RESID 64 (C): H 8.156 8.156 8.344 -0.188 RESID 65 (Q): N 125.627 125.627 124.083 1.544 RESID 65 (Q): HA 4.220 4.220 3.984 0.236 RESID 65 (Q): C 174.440 174.440 176.101 -1.661 RESID 65 (Q): CA 59.788 59.788 59.740 0.048 RESID 65 (Q): CB 29.370 29.370 28.585 0.785 RESID 65 (Q): H 8.937 8.937 9.156 -0.219 RESID 66 (A): N 118.880 118.880 115.442 3.438 RESID 66 (A): HA 5.115 5.115 4.630 0.485 RESID 66 (A): C 177.625 177.625 178.340 -0.715 RESID 66 (A): CA 50.744 50.744 51.625 -0.881 RESID 66 (A): CB 20.658 20.658 19.552 1.105 RESID 66 (A): H 9.024 9.024 7.600 1.424 RESID 67 (G): N 112.878 112.878 108.335 4.543 RESID 67 (G): C 174.810 174.810 175.921 -1.111 RESID 67 (G): CA 45.642 45.642 46.828 -1.186 RESID 67 (G): H 8.845 8.845 8.495 0.350 RESID 68 (K): N 120.133 120.133 121.134 -1.001 RESID 68 (K): HA 4.158 4.158 3.862 0.296 RESID 68 (K): C 177.939 177.939 178.455 -0.516 RESID 68 (K): CA 58.811 58.811 59.415 -0.604 RESID 68 (K): CB 32.796 32.796 32.324 0.472 RESID 68 (K): H 7.936 7.936 8.004 -0.068 RESID 69 (R): N 125.804 125.804 118.432 7.372 RESID 69 (R): HA 4.217 4.217 4.115 0.102 RESID 69 (R): C 180.944 180.944 178.298 2.646 RESID 69 (R): CA 60.010 60.010 59.289 0.721 RESID 69 (R): CB 30.974 30.974 29.662 1.312 RESID 69 (R): H 8.981 8.981 8.259 0.722 RESID 70 (T): N 116.681 116.681 116.901 -0.220 RESID 70 (T): HA 3.607 3.607 3.803 -0.196 RESID 70 (T): C 176.434 176.434 176.734 -0.300 RESID 70 (T): CA 65.914 65.914 67.001 -1.087 RESID 70 (T): CB 68.169 68.169 68.307 -0.138 RESID 70 (T): H 10.382 10.382 8.183 2.199 RESID 71 (S): N 113.046 113.046 115.296 -2.250 RESID 71 (S): HA 3.993 3.993 4.149 -0.156 RESID 71 (S): C 177.594 177.594 175.594 2.000 RESID 71 (S): CA 62.500 62.500 61.449 1.051 RESID 71 (S): H 7.346 7.346 7.819 -0.473 RESID 72 (N): N 117.540 117.540 119.012 -1.472 RESID 72 (N): HA 4.598 4.598 4.667 -0.069 RESID 72 (N): C 175.595 175.595 177.355 -1.760 RESID 72 (N): CA 55.147 55.147 55.616 -0.469 RESID 72 (N): CB 38.821 38.821 39.236 -0.415 RESID 72 (N): H 8.078 8.078 8.125 -0.047 RESID 73 (N): N 114.869 114.869 117.762 -2.893 RESID 73 (N): HA 5.159 5.159 4.676 0.483 RESID 73 (N): C 174.375 174.375 176.797 -2.422 RESID 73 (N): CA 52.976 52.976 54.193 -1.217 RESID 73 (N): CB 39.862 39.862 38.905 0.957 RESID 73 (N): H 7.290 7.290 8.511 -1.221 RESID 74 (A): N 124.647 124.647 123.658 0.989 RESID 74 (A): HA 3.721 3.721 3.804 -0.083 RESID 74 (A): C 177.908 177.908 178.389 -0.481 RESID 74 (A): CA 57.085 57.085 55.192 1.893 RESID 74 (A): CB 19.427 19.427 17.925 1.502 RESID 74 (A): H 7.105 7.105 8.794 -1.689 RESID 75 (D): N 114.917 114.917 116.729 -1.812 RESID 75 (D): HA 4.250 4.250 4.377 -0.127 RESID 75 (D): C 179.100 179.100 178.384 0.716 RESID 75 (D): CA 57.236 57.236 56.917 0.319 RESID 75 (D): CB 39.783 39.783 40.196 -0.413 RESID 75 (D): H 8.403 8.403 8.057 0.346 RESID 76 (K): N 121.888 121.888 118.873 3.015 RESID 76 (K): HA 4.053 4.053 4.238 -0.185 RESID 76 (K): C 178.832 178.832 178.750 0.082 RESID 76 (K): CA 58.864 58.864 57.312 1.552 RESID 76 (K): CB 32.423 32.423 32.566 -0.143 RESID 76 (K): H 7.652 7.652 8.128 -0.476 RESID 77 (L): N 118.644 118.644 120.422 -1.778 RESID 77 (L): HA 3.557 3.557 3.949 -0.392 RESID 77 (L): C 178.068 178.068 178.340 -0.272 RESID 77 (L): CA 57.692 57.692 57.281 0.411 RESID 77 (L): CB 40.077 40.077 40.904 -0.827 RESID 77 (L): H 8.146 8.146 7.445 0.701 RESID 78 (A): N 119.668 119.668 120.530 -0.862 RESID 78 (A): HA 3.990 3.990 3.845 0.145 RESID 78 (A): C 179.542 179.542 178.181 1.361 RESID 78 (A): CA 54.937 54.937 54.738 0.199 RESID 78 (A): CB 18.080 18.080 18.376 -0.296 RESID 78 (A): H 8.136 8.136 7.897 0.239 RESID 79 (A): N 118.918 118.918 118.963 -0.045 RESID 79 (A): HA 4.139 4.139 4.255 -0.116 RESID 79 (A): C 180.800 180.800 178.859 1.941 RESID 79 (A): CA 54.571 54.571 53.746 0.825 RESID 79 (A): CB 18.268 18.268 19.061 -0.793 RESID 79 (A): H 7.319 7.319 7.742 -0.423 RESID 80 (I): N 118.438 118.438 117.649 0.789 RESID 80 (I): HA 3.801 3.801 3.945 -0.144 RESID 80 (I): C 177.302 177.302 176.524 0.778 RESID 80 (I): CA 64.252 64.252 62.774 1.478 RESID 80 (I): CB 39.115 39.115 38.285 0.830 RESID 80 (I): H 8.227 8.227 7.913 0.314 RESID 81 (A): N 117.917 117.917 118.964 -1.047 RESID 81 (A): HA 4.466 4.466 4.493 -0.027 RESID 81 (A): C 176.153 176.153 176.369 -0.216 RESID 81 (A): CA 51.404 51.404 51.220 0.184 RESID 81 (A): CB 20.200 20.200 19.467 0.733 RESID 81 (A): H 7.913 7.913 7.991 -0.078 RESID 82 (A): N 124.086 124.086 122.015 2.071 RESID 82 (A): HA 4.457 4.457 4.081 0.376 RESID 82 (A): CA 52.276 52.276 52.713 -0.437 RESID 82 (A): CB 17.243 17.243 16.994 0.249 RESID 82 (A): H 7.223 7.223 7.135 0.088 RESID 83 (P): HA 4.692 4.692 4.299 0.393 RESID 83 (P): C 175.169 175.169 175.819 -0.650 RESID 83 (P): CA 63.767 63.767 63.323 0.444 RESID 83 (P): CB 32.624 32.624 30.712 1.912 RESID 84 (A): N 127.741 127.741 121.747 5.994 RESID 84 (A): HA 4.138 4.138 4.187 -0.049 RESID 84 (A): C 176.494 176.494 177.413 -0.919 RESID 84 (A): CA 53.432 53.432 52.089 1.343 RESID 84 (A): CB 19.719 19.719 20.023 -0.304 RESID 84 (A): H 8.528 8.528 7.721 0.807 RESID 85 (E): N 121.634 121.634 119.795 1.839 RESID 85 (E): HA 4.228 4.228 4.627 -0.399 RESID 85 (E): C 175.094 175.094 174.980 0.114 RESID 85 (E): CA 56.444 56.444 55.189 1.255 RESID 85 (E): CB 30.803 30.803 29.450 1.353 RESID 85 (E): H 8.166 8.166 8.192 -0.026 RESID 86 (I): N 122.543 122.543 119.421 3.122 RESID 86 (I): HA 5.269 5.269 5.043 0.226 RESID 86 (I): C 174.463 174.463 174.764 -0.301 RESID 86 (I): CA 59.329 59.329 59.910 -0.581 RESID 86 (I): CB 40.546 40.546 40.186 0.360 RESID 86 (I): H 7.925 7.925 7.932 -0.007 RESID 87 (F): N 122.457 122.457 122.634 -0.177 RESID 87 (F): HA 5.428 5.428 5.741 -0.313 RESID 87 (F): C 174.450 174.450 174.369 0.081 RESID 87 (F): CA 55.029 55.029 56.589 -1.560 RESID 87 (F): CB 43.626 43.626 43.871 -0.245 RESID 87 (F): H 9.050 9.050 8.480 0.570 RESID 88 (L): N 119.959 119.959 120.935 -0.976 RESID 88 (L): HA 5.358 5.358 5.024 0.334 RESID 88 (L): C 176.627 176.627 174.547 2.080 RESID 88 (L): CA 52.654 52.654 53.942 -1.288 RESID 88 (L): CB 43.094 43.094 46.679 -3.585 RESID 88 (L): H 8.824 8.824 9.357 -0.533 RESID 89 (L): N 124.096 124.096 128.479 -4.383 RESID 89 (L): HA 4.432 4.432 4.882 -0.450 RESID 89 (L): C 176.693 176.693 175.774 0.919 RESID 89 (L): CA 55.385 55.385 53.922 1.463 RESID 89 (L): CB 43.537 43.537 42.813 0.724 RESID 89 (L): H 8.293 8.293 8.241 0.052 RESID 90 (E): N 102.942 102.942 126.653 -23.711 RESID 90 (E): HA 3.895 3.895 4.002 -0.107 RESID 90 (E): C 175.199 175.199 176.462 -1.263 RESID 90 (E): CA 58.586 58.586 59.104 -0.518 RESID 90 (E): CB 30.831 30.831 30.300 0.531 RESID 90 (E): H 9.394 9.394 8.179 1.215 RESID 91 (D): N 120.515 120.515 119.811 0.704 RESID 91 (D): HA 4.184 4.184 4.335 -0.151 RESID 91 (D): C 176.159 176.159 176.376 -0.217 RESID 91 (D): CA 55.814 55.814 56.032 -0.218 RESID 91 (D): CB 39.033 39.033 39.914 -0.881 RESID 91 (D): H 9.210 9.210 8.976 0.234 RESID 92 (G): N 104.313 104.313 106.907 -2.594 RESID 92 (G): C 172.980 172.980 174.489 -1.509 RESID 92 (G): CA 46.946 46.946 44.422 2.524 RESID 92 (G): H 7.902 7.902 8.011 -0.109 RESID 93 (I): N 121.445 121.445 123.419 -1.974 RESID 93 (I): HA 3.902 3.902 3.703 0.199 RESID 93 (I): C 176.528 176.528 176.343 0.185 RESID 93 (I): CA 63.908 63.908 64.247 -0.339 RESID 93 (I): CB 38.416 38.416 37.949 0.467 RESID 93 (I): H 8.129 8.129 8.196 -0.067 RESID 94 (D): N 126.304 126.304 120.359 5.945 RESID 94 (D): HA 4.436 4.436 4.388 0.048 RESID 94 (D): C 180.174 180.174 178.986 1.188 RESID 94 (D): CA 58.351 58.351 57.814 0.537 RESID 94 (D): CB 39.223 39.223 40.019 -0.796 RESID 94 (D): H 9.161 9.161 8.155 1.006 RESID 95 (G): N 110.690 110.690 107.012 3.678 RESID 95 (G): C 176.108 176.108 175.769 0.339 RESID 95 (G): CA 46.873 46.873 46.310 0.563 RESID 95 (G): H 8.080 8.080 8.597 -0.517 RESID 96 (W): N 126.965 126.965 123.335 3.630 RESID 96 (W): HA 3.795 3.795 4.367 -0.572 RESID 96 (W): C 177.058 177.058 177.291 -0.233 RESID 96 (W): CA 61.633 61.633 61.640 -0.007 RESID 96 (W): CB 29.512 29.512 29.521 -0.009 RESID 96 (W): H 8.007 8.007 7.593 0.414 RESID 97 (K): N 116.604 116.604 118.999 -2.395 RESID 97 (K): HA 4.090 4.090 4.338 -0.248 RESID 97 (K): C 182.010 182.010 178.985 3.025 RESID 97 (K): CA 59.776 59.776 58.681 1.095 RESID 97 (K): CB 32.208 32.208 32.661 -0.453 RESID 97 (K): H 8.696 8.696 8.393 0.303 RESID 98 (R): N 122.491 122.491 119.342 3.149 RESID 98 (R): HA 4.050 4.050 4.190 -0.140 RESID 98 (R): C 177.666 177.666 177.895 -0.229 RESID 98 (R): CA 59.509 59.509 58.042 1.467 RESID 98 (R): CB 30.471 30.471 30.370 0.101 RESID 98 (R): H 8.280 8.280 7.693 0.587 RESID 99 (A): N 119.546 119.546 120.687 -1.141 RESID 99 (A): HA 4.276 4.276 4.152 0.124 RESID 99 (A): C 176.800 176.800 177.784 -0.984 RESID 99 (A): CA 52.254 52.254 53.802 -1.548 RESID 99 (A): CB 18.270 18.270 19.104 -0.834 RESID 99 (A): H 7.519 7.519 8.202 -0.683 RESID 100 (G): N 106.339 106.339 103.594 2.745 RESID 100 (G): C 174.232 174.232 173.657 0.575 RESID 100 (G): CA 45.050 45.050 44.592 0.458 RESID 100 (G): H 7.926 7.926 7.769 0.157 RESID 101 (L): N 122.181 122.181 121.133 1.048 RESID 101 (L): HA 4.286 4.286 4.645 -0.359 RESID 101 (L): CA 53.183 53.183 51.152 2.031 RESID 101 (L): CB 37.320 37.320 42.413 -5.093 RESID 101 (L): H 6.976 6.976 7.388 -0.412 RESID 102 (P): HA 4.476 4.476 4.460 0.016 RESID 102 (P): C 177.424 177.424 176.115 1.309 RESID 102 (P): CA 64.014 64.014 62.635 1.379 RESID 102 (P): CB 33.200 33.200 32.197 1.003 RESID 103 (V): N 110.512 110.512 113.352 -2.840 RESID 103 (V): HA 4.643 4.643 4.387 0.256 RESID 103 (V): C 174.297 174.297 175.086 -0.789 RESID 103 (V): CA 59.693 59.693 60.069 -0.376 RESID 103 (V): CB 35.980 35.980 33.290 2.690 RESID 103 (V): H 8.073 8.073 7.796 0.277 RESID 104 (A): N 125.898 125.898 125.339 0.559 RESID 104 (A): HA 4.550 4.550 4.677 -0.127 RESID 104 (A): C 176.190 176.190 175.268 0.922 RESID 104 (A): CA 50.699 50.699 50.898 -0.199 RESID 104 (A): CB 19.534 19.534 20.157 -0.623 RESID 104 (A): H 8.996 8.996 7.980 1.016 RESID 105 (V): N 119.534 119.534 125.039 -5.505 RESID 105 (V): HA 4.615 4.615 3.972 0.643 RESID 105 (V): C 175.576 175.576 175.433 0.143 RESID 105 (V): CA 60.234 60.234 60.613 -0.379 RESID 105 (V): CB 34.683 34.683 32.802 1.881 RESID 105 (V): H 8.276 8.276 8.422 -0.146 RESID 106 (N): N 123.346 123.346 126.829 -3.483 RESID 106 (N): HA 4.748 4.748 4.882 -0.134 RESID 106 (N): C 173.877 173.877 174.923 -1.046 RESID 106 (N): CA 53.465 53.465 53.591 -0.126 RESID 106 (N): CB 39.424 39.424 39.212 0.212 RESID 106 (N): H 8.190 8.190 8.140 0.050 N HA C CA CB H RESID 3 (L): 5.507 -0.867 0.158 0.979 -0.020 0.782 RESID 4 (T): 0.504 -0.193 -0.457 1.278 -1.712 -0.417 RESID 5 (T): 5.475 0.322 0.159 -0.254 -0.426 0.202 RESID 6 (I): -1.623 0.407 -0.759 -0.857 -0.304 -0.234 RESID 7 (S): 3.848 -0.358 ----- 1.236 -0.233 0.569 RESID 8 (P): ----- -0.114 -1.271 0.815 0.811 ----- RESID 9 (H): -0.889 -0.412 0.666 1.251 -0.553 0.017 RESID 10 (D): 0.182 -0.096 1.082 -0.503 -1.431 -1.160 RESID 11 (A): 1.821 -0.163 -1.346 0.041 0.070 1.198 RESID 12 (Q): -0.535 -0.201 0.277 0.756 0.393 0.351 RESID 13 (E): -0.351 -0.007 -1.125 -0.038 -0.043 -0.495 RESID 14 (L): -0.371 -0.204 2.134 0.417 -0.209 -0.649 RESID 15 (I): 4.666 0.245 2.688 0.106 1.030 0.717 RESID 16 (A): 4.182 -0.059 0.284 0.860 -1.209 0.485 RESID 17 (R): -2.498 0.043 -1.247 -0.946 -0.674 -1.155 RESID 18 (G): 3.079 ----- 0.540 0.430 ----- -0.603 RESID 19 (A): -0.839 0.122 -1.144 -0.601 0.157 0.398 RESID 20 (K): -3.977 -0.102 -1.163 -1.449 0.680 -0.428 RESID 21 (L): -0.049 0.597 -1.772 -1.902 1.866 0.190 RESID 22 (I): 4.847 -0.291 -0.899 0.859 -1.173 0.605 RESID 23 (D): 4.901 -1.340 0.743 0.131 -0.744 -0.025 RESID 24 (I): -3.966 0.537 5.004 0.103 -0.911 0.131 RESID 25 (R): 2.093 -0.383 -2.735 1.826 -0.513 0.456 RESID 26 (D): -8.567 -0.347 1.207 1.099 0.578 -0.798 RESID 27 (A): -7.723 0.062 0.707 -0.181 0.292 -0.105 RESID 28 (D): -3.200 -0.026 -0.448 -0.577 -0.357 -0.032 RESID 29 (E): 0.949 -0.164 -0.535 0.224 -0.846 -1.477 RESID 30 (Y): -0.392 -0.531 -1.625 0.152 0.855 0.094 RESID 31 (L): -2.227 -0.046 0.910 -1.368 -0.154 -0.809 RESID 32 (R): 3.119 0.034 1.089 1.042 0.472 -0.532 RESID 33 (E): -1.544 0.126 -0.200 0.450 0.158 0.150 RESID 34 (H): -1.414 0.432 -1.095 0.353 -1.590 -0.460 RESID 35 (I): 9.841 -0.608 ----- 2.658 0.334 2.439 RESID 36 (P): ----- -0.386 1.223 2.063 0.832 ----- RESID 37 (E): -0.601 -0.399 0.880 2.929 -1.442 0.099 RESID 38 (A): -0.892 -0.136 2.604 1.632 -0.858 0.064 RESID 39 (D): 1.982 0.101 -1.136 -0.031 3.365 0.067 RESID 40 (L): -2.001 0.247 0.709 0.058 -0.570 -0.401 RESID 41 (A): 0.527 -0.229 ----- 0.153 -0.829 0.092 RESID 42 (P): ----- -0.284 1.288 -0.837 1.299 ----- RESID 43 (L): 1.742 -0.308 -1.340 0.862 -0.121 0.144 RESID 44 (S): -4.853 -0.068 0.843 -0.133 -1.202 0.153 RESID 45 (V): 5.380 -0.195 1.163 1.017 -0.022 -0.301 RESID 46 (L): -1.653 -0.055 1.571 -0.856 -0.009 -0.040 RESID 47 (E): -2.356 -0.056 -1.511 0.219 1.116 0.844 RESID 48 (Q): -0.181 0.152 -0.578 0.235 0.863 -0.265 RESID 49 (S): -3.990 0.408 -0.319 -1.428 0.541 0.232 RESID 50 (G): 1.775 ----- -1.071 -0.520 ----- -0.136 RESID 51 (L): -1.813 -0.549 ----- 1.335 0.163 0.750 RESID 52 (P): ----- -0.197 0.080 0.299 2.146 ----- RESID 53 (A): -0.765 -0.010 1.181 0.838 -0.281 0.237 RESID 54 (K): -5.030 0.024 -2.294 -0.681 -0.296 0.279 RESID 55 (L): -1.043 0.065 -3.386 -2.971 -0.573 -0.774 RESID 56 (R): 0.352 -0.606 0.002 1.941 -1.341 -1.125 RESID 57 (H): 5.720 -0.016 0.687 -0.390 2.318 -0.205 RESID 58 (E): 2.212 -0.347 1.651 3.223 -1.490 -0.493 RESID 59 (Q): -0.564 0.133 -0.654 0.696 1.597 0.596 RESID 60 (I): 0.487 -0.153 -0.984 -0.159 1.812 0.697 RESID 61 (I): 3.309 0.446 0.793 -1.349 -0.124 0.319 RESID 62 (F): -1.672 0.405 1.368 0.915 1.400 0.729 RESID 63 (H): -0.796 0.792 -2.097 -0.909 5.066 1.062 RESID 64 (C): -2.965 -0.366 1.805 1.400 -2.232 -0.188 RESID 65 (Q): 1.544 0.236 -1.661 0.048 0.785 -0.219 RESID 66 (A): 3.438 0.485 -0.715 -0.881 1.105 1.424 RESID 67 (G): 4.543 ----- -1.111 -1.186 ----- 0.350 RESID 68 (K): -1.001 0.296 -0.516 -0.604 0.472 -0.068 RESID 69 (R): 7.372 0.102 2.646 0.721 1.312 0.722 RESID 70 (T): -0.220 -0.196 -0.300 -1.087 -0.138 2.199 RESID 71 (S): -2.250 -0.156 2.000 1.051 ----- -0.473 RESID 72 (N): -1.472 -0.069 -1.760 -0.469 -0.415 -0.047 RESID 73 (N): -2.893 0.483 -2.422 -1.217 0.957 -1.221 RESID 74 (A): 0.989 -0.083 -0.481 1.893 1.502 -1.689 RESID 75 (D): -1.812 -0.127 0.716 0.319 -0.413 0.346 RESID 76 (K): 3.015 -0.185 0.082 1.552 -0.143 -0.476 RESID 77 (L): -1.778 -0.392 -0.272 0.411 -0.827 0.701 RESID 78 (A): -0.862 0.145 1.361 0.199 -0.296 0.239 RESID 79 (A): -0.045 -0.116 1.941 0.825 -0.793 -0.423 RESID 80 (I): 0.789 -0.144 0.778 1.478 0.830 0.314 RESID 81 (A): -1.047 -0.027 -0.216 0.184 0.733 -0.078 RESID 82 (A): 2.071 0.376 ----- -0.437 0.249 0.088 RESID 83 (P): ----- 0.393 -0.650 0.444 1.912 ----- RESID 84 (A): 5.994 -0.049 -0.919 1.343 -0.304 0.807 RESID 85 (E): 1.839 -0.399 0.114 1.255 1.353 -0.026 RESID 86 (I): 3.122 0.226 -0.301 -0.581 0.360 -0.007 RESID 87 (F): -0.177 -0.313 0.081 -1.560 -0.245 0.570 RESID 88 (L): -0.976 0.334 2.080 -1.288 -3.585 -0.533 RESID 89 (L): -4.383 -0.450 0.919 1.463 0.724 0.052 RESID 90 (E): -23.711 -0.107 -1.263 -0.518 0.531 1.215 RESID 91 (D): 0.704 -0.151 -0.217 -0.218 -0.881 0.234 RESID 92 (G): -2.594 ----- -1.509 2.524 ----- -0.109 RESID 93 (I): -1.974 0.199 0.185 -0.339 0.467 -0.067 RESID 94 (D): 5.945 0.048 1.188 0.537 -0.796 1.006 RESID 95 (G): 3.678 ----- 0.339 0.563 ----- -0.517 RESID 96 (W): 3.630 -0.572 -0.233 -0.007 -0.009 0.414 RESID 97 (K): -2.395 -0.248 3.025 1.095 -0.453 0.303 RESID 98 (R): 3.149 -0.140 -0.229 1.467 0.101 0.587 RESID 99 (A): -1.141 0.124 -0.984 -1.548 -0.834 -0.683 RESID 100 (G): 2.745 ----- 0.575 0.458 ----- 0.157 RESID 101 (L): 1.048 -0.359 ----- 2.031 -5.093 -0.412 RESID 102 (P): ----- 0.016 1.309 1.379 1.003 ----- RESID 103 (V): -2.840 0.256 -0.789 -0.376 2.690 0.277 RESID 104 (A): 0.559 -0.127 0.922 -0.199 -0.623 1.016 RESID 105 (V): -5.505 0.643 0.143 -0.379 1.881 -0.146 RESID 106 (N): -3.483 -0.134 -1.046 -0.126 0.212 0.050 DATA CS_STAT_INFO N RMS: 3.992 ppm Count: 99 Average Difference: -0.021 +/- 4.012 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 111 Average Difference: 0.026 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.361 ppm Count: 99 Average Difference: -0.053 +/- 1.367 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 105 Average Difference: -0.270 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 98 Average Difference: -0.098 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 99 Average Difference: -0.079 +/- 0.670 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.104 125.104 123.046 2.058 RESID 2 (A): HA 4.287 4.287 4.465 -0.178 RESID 2 (A): C 176.800 176.800 174.269 2.531 RESID 2 (A): CA 52.429 52.429 52.318 0.111 RESID 2 (A): CB 19.407 19.407 18.871 0.536 RESID 2 (A): H 8.344 8.344 7.884 0.460 RESID 3 (L): N 120.515 120.515 119.935 0.580 RESID 3 (L): HA 4.452 4.452 5.594 -1.142 RESID 3 (L): C 176.497 176.497 175.908 0.589 RESID 3 (L): CA 54.698 54.698 53.910 0.788 RESID 3 (L): CB 43.203 43.203 44.789 -1.586 RESID 3 (L): H 8.070 8.070 7.972 0.098 RESID 4 (T): N 117.803 117.803 120.122 -2.319 RESID 4 (T): HA 4.480 4.480 4.834 -0.354 RESID 4 (T): C 173.872 173.872 174.463 -0.591 RESID 4 (T): CA 62.247 62.247 61.181 1.066 RESID 4 (T): CB 70.533 70.533 71.430 -0.897 RESID 4 (T): H 7.954 7.954 8.744 -0.790 RESID 5 (T): N 121.501 121.501 116.782 4.719 RESID 5 (T): HA 5.289 5.289 4.557 0.732 RESID 5 (T): C 174.162 174.162 173.848 0.314 RESID 5 (T): CA 62.102 62.102 62.022 0.080 RESID 5 (T): CB 69.457 69.457 69.516 -0.059 RESID 5 (T): H 8.640 8.640 8.557 0.083 RESID 6 (I): N 122.023 122.023 123.438 -1.415 RESID 6 (I): HA 4.988 4.988 4.482 0.506 RESID 6 (I): C 173.377 173.377 174.310 -0.933 RESID 6 (I): CA 58.611 58.611 59.745 -1.134 RESID 6 (I): CB 42.821 42.821 42.426 0.395 RESID 6 (I): H 8.977 8.977 9.157 -0.180 RESID 7 (S): N 122.659 122.659 117.511 5.148 RESID 7 (S): HA 4.768 4.768 5.098 -0.330 RESID 7 (S): CA 56.790 56.790 54.285 2.505 RESID 7 (S): CB 63.235 63.235 64.287 -1.052 RESID 7 (S): H 9.242 9.242 8.444 0.798 RESID 8 (P): HA 4.207 4.207 4.303 -0.096 RESID 8 (P): C 176.787 176.787 177.875 -1.088 RESID 8 (P): CA 66.443 66.443 65.280 1.163 RESID 8 (P): CB 32.724 32.724 31.697 1.027 RESID 9 (H): N 113.700 113.700 114.269 -0.569 RESID 9 (H): HA 3.990 3.990 4.321 -0.331 RESID 9 (H): C 178.123 178.123 177.032 1.091 RESID 9 (H): CA 60.827 60.827 59.332 1.495 RESID 9 (H): CB 29.552 29.552 29.838 -0.286 RESID 9 (H): H 8.172 8.172 7.915 0.257 RESID 10 (D): N 120.665 120.665 120.771 -0.106 RESID 10 (D): HA 4.369 4.369 4.690 -0.321 RESID 10 (D): C 179.100 179.100 177.688 1.412 RESID 10 (D): CA 57.071 57.071 57.453 -0.382 RESID 10 (D): CB 39.529 39.529 41.225 -1.696 RESID 10 (D): H 7.706 7.706 8.673 -0.967 RESID 11 (A): N 123.686 123.686 121.931 1.755 RESID 11 (A): HA 3.782 3.782 3.890 -0.108 RESID 11 (A): C 178.260 178.260 179.255 -0.995 RESID 11 (A): CA 55.142 55.142 55.242 -0.100 RESID 11 (A): CB 18.293 18.293 18.160 0.133 RESID 11 (A): H 8.896 8.896 7.608 1.288 RESID 12 (Q): N 117.521 117.521 117.747 -0.226 RESID 12 (Q): HA 4.000 4.000 4.049 -0.049 RESID 12 (Q): C 178.499 178.499 178.187 0.312 RESID 12 (Q): CA 60.102 60.102 58.943 1.159 RESID 12 (Q): CB 28.743 28.743 28.294 0.449 RESID 12 (Q): H 8.431 8.431 8.093 0.338 RESID 13 (E): N 118.578 118.578 119.158 -0.580 RESID 13 (E): HA 4.059 4.059 4.090 -0.031 RESID 13 (E): C 178.352 178.352 179.588 -1.236 RESID 13 (E): CA 59.079 59.079 58.724 0.355 RESID 13 (E): CB 29.213 29.213 29.576 -0.363 RESID 13 (E): H 7.234 7.234 8.107 -0.873 RESID 14 (L): N 119.848 119.848 120.955 -1.107 RESID 14 (L): HA 3.891 3.891 4.023 -0.132 RESID 14 (L): C 180.773 180.773 179.278 1.495 RESID 14 (L): CA 57.958 57.958 57.508 0.451 RESID 14 (L): CB 41.715 41.715 41.700 0.015 RESID 14 (L): H 7.582 7.582 8.111 -0.529 RESID 15 (I): N 122.392 122.392 117.809 4.583 RESID 15 (I): HA 3.924 3.924 3.678 0.246 RESID 15 (I): C 180.109 180.109 177.067 3.042 RESID 15 (I): CA 64.663 64.663 64.569 0.094 RESID 15 (I): CB 38.900 38.900 37.797 1.103 RESID 15 (I): H 8.772 8.772 8.521 0.251 RESID 16 (A): N 123.856 123.856 119.605 4.251 RESID 16 (A): HA 4.183 4.183 4.218 -0.035 RESID 16 (A): C 179.100 179.100 178.619 0.481 RESID 16 (A): CA 54.806 54.806 53.819 0.987 RESID 16 (A): CB 17.646 17.646 18.786 -1.140 RESID 16 (A): H 7.808 7.808 7.313 0.495 RESID 17 (R): N 115.329 115.329 118.179 -2.850 RESID 17 (R): HA 4.404 4.404 4.340 0.064 RESID 17 (R): C 176.446 176.446 177.302 -0.856 RESID 17 (R): CA 56.015 56.015 57.232 -1.217 RESID 17 (R): CB 30.676 30.676 31.630 -0.954 RESID 17 (R): H 7.280 7.280 8.402 -1.122 RESID 18 (G): N 107.395 107.395 104.321 3.074 RESID 18 (G): C 174.072 174.072 173.292 0.780 RESID 18 (G): CA 45.218 45.218 44.804 0.414 RESID 18 (G): H 7.795 7.795 8.172 -0.377 RESID 19 (A): N 123.197 123.197 123.955 -0.758 RESID 19 (A): HA 4.217 4.217 3.925 0.292 RESID 19 (A): C 176.261 176.261 177.025 -0.764 RESID 19 (A): CA 52.674 52.674 53.164 -0.490 RESID 19 (A): CB 19.411 19.411 19.204 0.207 RESID 19 (A): H 7.980 7.980 7.518 0.462 RESID 20 (K): N 118.629 118.629 122.767 -4.138 RESID 20 (K): HA 4.308 4.308 4.403 -0.095 RESID 20 (K): C 173.981 173.981 174.878 -0.897 RESID 20 (K): CA 53.820 53.820 55.134 -1.314 RESID 20 (K): CB 33.571 33.571 33.708 -0.137 RESID 20 (K): H 7.589 7.589 7.892 -0.303 RESID 21 (L): N 126.686 126.686 126.162 0.524 RESID 21 (L): HA 5.154 5.154 4.845 0.309 RESID 21 (L): C 174.076 174.076 175.786 -1.710 RESID 21 (L): CA 53.262 53.262 54.224 -0.962 RESID 21 (L): CB 44.350 44.350 43.458 0.892 RESID 21 (L): H 8.812 8.812 8.722 0.090 RESID 22 (I): N 127.566 127.566 121.611 5.955 RESID 22 (I): HA 4.678 4.678 4.853 -0.174 RESID 22 (I): C 173.136 173.136 173.908 -0.772 RESID 22 (I): CA 60.160 60.160 59.488 0.672 RESID 22 (I): CB 39.842 39.842 41.920 -2.078 RESID 22 (I): H 9.416 9.416 9.045 0.371 RESID 23 (D): N 129.217 129.217 123.680 5.537 RESID 23 (D): HA 3.806 3.806 4.780 -0.974 RESID 23 (D): C 176.042 176.042 175.461 0.581 RESID 23 (D): CA 52.005 52.005 52.084 -0.079 RESID 23 (D): CB 42.984 42.984 43.112 -0.128 RESID 23 (D): H 8.619 8.619 8.528 0.091 RESID 24 (I): N 115.522 115.522 118.263 -2.741 RESID 24 (I): HA 5.255 5.255 4.995 0.260 RESID 24 (I): C 178.920 178.920 174.388 4.532 RESID 24 (I): CA 60.188 60.188 59.915 0.273 RESID 24 (I): CB 38.015 38.015 39.098 -1.083 RESID 24 (I): H 7.877 7.877 7.673 0.204 RESID 25 (R): N 124.317 124.317 123.803 0.514 RESID 25 (R): HA 4.170 4.170 4.445 -0.275 RESID 25 (R): C 171.756 171.756 174.223 -2.467 RESID 25 (R): CA 56.547 56.547 54.489 2.058 RESID 25 (R): CB 30.897 30.897 32.337 -1.440 RESID 25 (R): H 8.235 8.235 7.927 0.308 RESID 26 (D): N 112.059 112.059 121.629 -9.570 RESID 26 (D): HA 4.609 4.609 4.857 -0.248 RESID 26 (D): C 177.934 177.934 177.014 0.920 RESID 26 (D): CA 54.398 54.398 54.048 0.349 RESID 26 (D): CB 42.029 42.029 41.763 0.266 RESID 26 (D): H 7.730 7.730 8.587 -0.857 RESID 27 (A): N 121.435 121.435 129.133 -7.698 RESID 27 (A): HA 3.959 3.959 3.850 0.109 RESID 27 (A): C 179.388 179.388 178.589 0.799 RESID 27 (A): CA 55.829 55.829 56.085 -0.256 RESID 27 (A): CB 18.572 18.572 18.874 -0.302 RESID 27 (A): H 8.797 8.797 8.651 0.146 RESID 28 (D): N 114.759 114.759 117.037 -2.278 RESID 28 (D): HA 4.314 4.314 4.286 0.028 RESID 28 (D): C 178.738 178.738 178.047 0.691 RESID 28 (D): CA 56.997 56.997 57.151 -0.154 RESID 28 (D): CB 39.811 39.811 40.718 -0.907 RESID 28 (D): H 8.755 8.755 8.720 0.035 RESID 29 (E): N 119.562 119.562 117.739 1.823 RESID 29 (E): HA 4.116 4.116 4.240 -0.124 RESID 29 (E): C 178.473 178.473 178.867 -0.394 RESID 29 (E): CA 58.928 58.928 58.505 0.423 RESID 29 (E): CB 29.395 29.395 30.075 -0.680 RESID 29 (E): H 7.446 7.446 8.788 -1.342 RESID 30 (Y): N 120.494 120.494 121.130 -0.636 RESID 30 (Y): HA 4.092 4.092 4.681 -0.589 RESID 30 (Y): C 176.988 176.988 177.603 -0.615 RESID 30 (Y): CA 60.931 60.931 60.260 0.671 RESID 30 (Y): CB 39.534 39.534 38.911 0.623 RESID 30 (Y): H 7.545 7.545 8.268 -0.723 RESID 31 (L): N 118.227 118.227 118.630 -0.403 RESID 31 (L): HA 3.916 3.916 3.991 -0.075 RESID 31 (L): C 178.824 178.824 178.538 0.286 RESID 31 (L): CA 57.444 57.444 57.294 0.150 RESID 31 (L): CB 41.941 41.941 41.749 0.192 RESID 31 (L): H 8.235 8.235 8.809 -0.574 RESID 32 (R): N 117.334 117.334 114.976 2.358 RESID 32 (R): HA 4.112 4.112 4.137 -0.025 RESID 32 (R): C 177.008 177.008 176.360 0.648 RESID 32 (R): CA 59.366 59.366 58.264 1.101 RESID 32 (R): CB 30.938 30.938 30.814 0.124 RESID 32 (R): H 7.133 7.133 7.516 -0.383 RESID 33 (E): N 117.282 117.282 116.764 0.518 RESID 33 (E): HA 4.893 4.893 4.659 0.234 RESID 33 (E): C 173.503 173.503 173.746 -0.243 RESID 33 (E): CA 56.291 56.291 56.166 0.125 RESID 33 (E): CB 32.248 32.248 32.916 -0.668 RESID 33 (E): H 7.521 7.521 7.451 0.070 RESID 34 (H): N 117.828 117.828 118.733 -0.905 RESID 34 (H): HA 4.627 4.627 3.767 0.860 RESID 34 (H): C 171.950 171.950 173.351 -1.401 RESID 34 (H): CA 54.304 54.304 52.421 1.883 RESID 34 (H): CB 30.712 30.712 33.207 -2.495 RESID 34 (H): H 8.354 8.354 8.916 -0.562 RESID 35 (I): N 126.965 126.965 119.199 7.766 RESID 35 (I): HA 3.973 3.973 4.282 -0.309 RESID 35 (I): CA 60.500 60.500 57.788 2.712 RESID 35 (I): CB 38.822 38.822 39.245 -0.423 RESID 35 (I): H 10.032 10.032 8.010 2.022 RESID 36 (P): HA 4.033 4.033 4.544 -0.511 RESID 36 (P): C 177.308 177.308 175.990 1.318 RESID 36 (P): CA 66.191 66.191 63.388 2.803 RESID 36 (P): CB 31.701 31.701 31.531 0.170 RESID 37 (E): N 113.735 113.735 118.107 -4.372 RESID 37 (E): HA 4.083 4.083 4.560 -0.477 RESID 37 (E): C 176.274 176.274 174.573 1.701 RESID 37 (E): CA 58.285 58.285 56.088 2.197 RESID 37 (E): CB 28.895 28.895 30.048 -1.153 RESID 37 (E): H 8.625 8.625 8.358 0.267 RESID 38 (A): N 122.325 122.325 120.278 2.047 RESID 38 (A): HA 4.484 4.484 4.587 -0.103 RESID 38 (A): C 178.043 178.043 175.173 2.870 RESID 38 (A): CA 52.385 52.385 51.376 1.009 RESID 38 (A): CB 21.151 21.151 21.585 -0.434 RESID 38 (A): H 8.160 8.160 7.367 0.793 RESID 39 (D): N 123.726 123.726 120.269 3.457 RESID 39 (D): HA 4.856 4.856 4.781 0.075 RESID 39 (D): C 174.077 174.077 175.071 -0.994 RESID 39 (D): CA 53.498 53.498 53.370 0.128 RESID 39 (D): CB 45.176 45.176 43.582 1.594 RESID 39 (D): H 9.095 9.095 8.774 0.321 RESID 40 (L): N 123.111 123.111 123.579 -0.468 RESID 40 (L): HA 4.339 4.339 4.278 0.061 RESID 40 (L): C 176.159 176.159 175.294 0.865 RESID 40 (L): CA 54.766 54.766 54.549 0.217 RESID 40 (L): CB 41.988 41.988 43.901 -1.913 RESID 40 (L): H 8.199 8.199 8.266 -0.067 RESID 41 (A): N 130.678 130.678 129.390 1.288 RESID 41 (A): HA 4.430 4.430 4.736 -0.306 RESID 41 (A): CA 49.844 49.844 49.503 0.341 RESID 41 (A): CB 18.765 18.765 19.902 -1.137 RESID 41 (A): H 8.705 8.705 8.832 -0.127 RESID 42 (P): HA 4.133 4.133 4.526 -0.393 RESID 42 (P): C 178.946 178.946 177.951 0.995 RESID 42 (P): CA 62.119 62.119 62.346 -0.227 RESID 42 (P): CB 33.383 33.383 31.922 1.461 RESID 43 (L): N 124.604 124.604 125.594 -0.990 RESID 43 (L): HA 3.881 3.881 4.013 -0.132 RESID 43 (L): C 176.869 176.869 178.095 -1.226 RESID 43 (L): CA 58.639 58.639 57.795 0.844 RESID 43 (L): CB 41.848 41.848 41.700 0.148 RESID 43 (L): H 8.330 8.330 8.405 -0.075 RESID 44 (S): N 110.167 110.167 112.887 -2.720 RESID 44 (S): HA 4.147 4.147 4.312 -0.165 RESID 44 (S): C 177.107 177.107 176.113 0.994 RESID 44 (S): CA 61.043 61.043 60.895 0.148 RESID 44 (S): CB 61.765 61.765 62.934 -1.169 RESID 44 (S): H 8.553 8.553 8.285 0.268 RESID 45 (V): N 123.549 123.549 120.352 3.197 RESID 45 (V): HA 3.825 3.825 4.042 -0.217 RESID 45 (V): C 178.328 178.328 177.757 0.571 RESID 45 (V): CA 65.576 65.576 64.744 0.832 RESID 45 (V): CB 31.889 31.889 31.054 0.835 RESID 45 (V): H 7.181 7.181 8.375 -1.194 RESID 46 (L): N 120.336 120.336 122.392 -2.056 RESID 46 (L): HA 3.826 3.826 4.057 -0.231 RESID 46 (L): C 179.996 179.996 178.306 1.690 RESID 46 (L): CA 57.602 57.602 58.921 -1.319 RESID 46 (L): CB 41.691 41.691 41.969 -0.278 RESID 46 (L): H 8.040 8.040 7.981 0.059 RESID 47 (E): N 115.713 115.713 117.233 -1.520 RESID 47 (E): HA 3.820 3.820 4.067 -0.247 RESID 47 (E): C 177.029 177.029 178.419 -1.390 RESID 47 (E): CA 59.317 59.317 58.661 0.656 RESID 47 (E): CB 30.526 30.526 29.772 0.754 RESID 47 (E): H 8.567 8.567 7.681 0.886 RESID 48 (Q): N 116.740 116.740 117.050 -0.310 RESID 48 (Q): HA 4.281 4.281 4.290 -0.009 RESID 48 (Q): C 177.605 177.605 177.361 0.244 RESID 48 (Q): CA 57.827 57.827 57.274 0.553 RESID 48 (Q): CB 29.985 29.985 29.256 0.729 RESID 48 (Q): H 7.472 7.472 7.753 -0.281 RESID 49 (S): N 111.004 111.004 113.726 -2.722 RESID 49 (S): HA 4.648 4.648 4.460 0.188 RESID 49 (S): C 174.859 174.859 174.567 0.292 RESID 49 (S): CA 58.406 58.406 58.891 -0.485 RESID 49 (S): CB 64.758 64.758 64.878 -0.120 RESID 49 (S): H 8.657 8.657 8.327 0.330 RESID 50 (G): N 110.839 110.839 109.408 1.431 RESID 50 (G): C 172.398 172.398 173.017 -0.619 RESID 50 (G): CA 44.444 44.444 44.893 -0.449 RESID 50 (G): H 7.846 7.846 7.736 0.110 RESID 51 (L): N 121.009 121.009 124.193 -3.184 RESID 51 (L): HA 4.244 4.244 4.804 -0.560 RESID 51 (L): CA 52.593 52.593 51.215 1.378 RESID 51 (L): CB 43.381 43.381 43.158 0.223 RESID 51 (L): H 8.647 8.647 8.005 0.641 RESID 52 (P): HA 4.349 4.349 4.603 -0.254 RESID 52 (P): C 177.247 177.247 177.206 0.041 RESID 52 (P): CA 62.980 62.980 62.554 0.426 RESID 52 (P): CB 32.423 32.423 29.675 2.748 RESID 53 (A): N 126.595 126.595 125.356 1.239 RESID 53 (A): HA 3.870 3.870 3.912 -0.042 RESID 53 (A): C 180.484 180.484 179.185 1.299 RESID 53 (A): CA 55.829 55.829 55.309 0.519 RESID 53 (A): CB 18.248 18.248 18.552 -0.304 RESID 53 (A): H 8.643 8.643 8.753 -0.110 RESID 54 (K): N 113.898 113.898 118.216 -4.318 RESID 54 (K): HA 4.167 4.167 4.071 0.096 RESID 54 (K): C 176.704 176.704 178.554 -1.850 RESID 54 (K): CA 57.893 57.893 58.529 -0.636 RESID 54 (K): CB 31.892 31.892 31.895 -0.003 RESID 54 (K): H 8.442 8.442 8.324 0.118 RESID 55 (L): N 117.932 117.932 119.588 -1.656 RESID 55 (L): HA 4.308 4.308 4.323 -0.015 RESID 55 (L): C 174.589 174.589 177.716 -3.127 RESID 55 (L): CA 54.003 54.003 56.729 -2.726 RESID 55 (L): CB 41.649 41.649 42.612 -0.963 RESID 55 (L): H 7.805 7.805 8.631 -0.826 RESID 56 (R): N 116.873 116.873 116.947 -0.074 RESID 56 (R): HA 4.006 4.006 4.537 -0.531 RESID 56 (R): C 175.542 175.542 175.598 -0.056 RESID 56 (R): CA 57.428 57.428 55.625 1.803 RESID 56 (R): CB 29.651 29.651 31.112 -1.461 RESID 56 (R): H 6.971 6.971 8.343 -1.372 RESID 57 (H): N 122.622 122.622 116.701 5.921 RESID 57 (H): HA 4.596 4.596 4.570 0.026 RESID 57 (H): C 173.855 173.855 172.976 0.879 RESID 57 (H): CA 55.780 55.780 56.581 -0.801 RESID 57 (H): CB 33.878 33.878 31.311 2.567 RESID 57 (H): H 7.281 7.281 7.457 -0.176 RESID 58 (E): N 120.479 120.479 118.060 2.419 RESID 58 (E): HA 4.052 4.052 4.418 -0.366 RESID 58 (E): C 176.762 176.762 175.104 1.658 RESID 58 (E): CA 59.634 59.634 56.534 3.100 RESID 58 (E): CB 29.931 29.931 31.547 -1.615 RESID 58 (E): H 7.626 7.626 8.616 -0.990 RESID 59 (Q): N 118.110 118.110 118.081 0.029 RESID 59 (Q): HA 5.479 5.479 5.162 0.317 RESID 59 (Q): C 174.322 174.322 175.377 -1.055 RESID 59 (Q): CA 55.486 55.486 55.421 0.065 RESID 59 (Q): CB 33.151 33.151 31.030 2.121 RESID 59 (Q): H 8.560 8.560 8.025 0.535 RESID 60 (I): N 122.789 122.789 122.584 0.205 RESID 60 (I): HA 4.531 4.531 4.700 -0.169 RESID 60 (I): C 173.352 173.352 174.704 -1.352 RESID 60 (I): CA 59.794 59.794 60.216 -0.422 RESID 60 (I): CB 43.188 43.188 41.524 1.664 RESID 60 (I): H 8.735 8.735 8.333 0.402 RESID 61 (I): N 125.871 125.871 120.841 5.030 RESID 61 (I): HA 5.002 5.002 4.692 0.310 RESID 61 (I): C 175.195 175.195 174.252 0.943 RESID 61 (I): CA 58.419 58.419 60.210 -1.791 RESID 61 (I): CB 40.270 40.270 41.703 -1.433 RESID 61 (I): H 9.057 9.057 8.961 0.096 RESID 62 (F): N 123.742 123.742 124.640 -0.898 RESID 62 (F): HA 5.810 5.810 5.662 0.148 RESID 62 (F): C 176.135 176.135 175.026 1.109 RESID 62 (F): CA 56.960 56.960 56.171 0.789 RESID 62 (F): CB 43.352 43.352 42.315 1.037 RESID 62 (F): H 8.977 8.977 8.663 0.314 RESID 63 (H): N 116.939 116.939 118.037 -1.098 RESID 63 (H): HA 5.979 5.979 5.191 0.788 RESID 63 (H): C 171.108 171.108 173.460 -2.352 RESID 63 (H): CA 54.115 54.115 53.828 0.287 RESID 63 (H): CB 36.861 36.861 32.265 4.596 RESID 63 (H): H 9.298 9.298 8.951 0.347 RESID 64 (C): N 119.251 119.251 122.533 -3.282 RESID 64 (C): HA 5.044 5.044 4.889 0.155 RESID 64 (C): C 177.438 177.438 175.325 2.113 RESID 64 (C): CA 56.886 56.886 55.828 1.058 RESID 64 (C): CB 29.425 29.425 31.582 -2.157 RESID 64 (C): H 8.156 8.156 8.554 -0.398 RESID 65 (Q): N 125.627 125.627 125.121 0.506 RESID 65 (Q): HA 4.220 4.220 4.038 0.182 RESID 65 (Q): C 174.440 174.440 175.713 -1.273 RESID 65 (Q): CA 59.788 59.788 59.249 0.538 RESID 65 (Q): CB 29.370 29.370 28.438 0.932 RESID 65 (Q): H 8.937 8.937 9.102 -0.165 RESID 66 (A): N 118.880 118.880 114.620 4.260 RESID 66 (A): HA 5.115 5.115 4.819 0.296 RESID 66 (A): C 177.625 177.625 176.385 1.240 RESID 66 (A): CA 50.744 50.744 52.041 -1.297 RESID 66 (A): CB 20.658 20.658 21.160 -0.501 RESID 66 (A): H 9.024 9.024 7.498 1.526 RESID 67 (G): N 112.878 112.878 105.169 7.709 RESID 67 (G): C 174.810 174.810 176.260 -1.450 RESID 67 (G): CA 45.642 45.642 45.434 0.208 RESID 67 (G): H 8.845 8.845 7.676 1.169 RESID 68 (K): N 120.133 120.133 121.933 -1.800 RESID 68 (K): HA 4.158 4.158 3.909 0.249 RESID 68 (K): C 177.939 177.939 178.506 -0.567 RESID 68 (K): CA 58.811 58.811 59.093 -0.282 RESID 68 (K): CB 32.796 32.796 32.022 0.774 RESID 68 (K): H 7.936 7.936 8.522 -0.586 RESID 69 (R): N 125.804 125.804 118.987 6.817 RESID 69 (R): HA 4.217 4.217 4.167 0.050 RESID 69 (R): C 180.944 180.944 178.606 2.338 RESID 69 (R): CA 60.010 60.010 58.830 1.180 RESID 69 (R): CB 30.974 30.974 29.815 1.159 RESID 69 (R): H 8.981 8.981 8.058 0.923 RESID 70 (T): N 116.681 116.681 115.568 1.113 RESID 70 (T): HA 3.607 3.607 3.977 -0.370 RESID 70 (T): C 176.434 176.434 176.311 0.123 RESID 70 (T): CA 65.914 65.914 66.737 -0.823 RESID 70 (T): CB 68.169 68.169 68.531 -0.362 RESID 70 (T): H 10.382 10.382 8.555 1.827 RESID 71 (S): N 113.046 113.046 116.500 -3.454 RESID 71 (S): HA 3.993 3.993 4.339 -0.346 RESID 71 (S): C 177.594 177.594 175.875 1.719 RESID 71 (S): CA 62.500 62.500 60.722 1.778 RESID 71 (S): H 7.346 7.346 7.856 -0.510 RESID 72 (N): N 117.540 117.540 119.085 -1.545 RESID 72 (N): HA 4.598 4.598 4.673 -0.075 RESID 72 (N): C 175.595 175.595 176.523 -0.928 RESID 72 (N): CA 55.147 55.147 55.358 -0.211 RESID 72 (N): CB 38.821 38.821 39.057 -0.236 RESID 72 (N): H 8.078 8.078 7.953 0.125 RESID 73 (N): N 114.869 114.869 117.180 -2.311 RESID 73 (N): HA 5.159 5.159 4.698 0.461 RESID 73 (N): C 174.375 174.375 175.705 -1.330 RESID 73 (N): CA 52.976 52.976 53.877 -0.901 RESID 73 (N): CB 39.862 39.862 39.160 0.702 RESID 73 (N): H 7.290 7.290 8.631 -1.341 RESID 74 (A): N 124.647 124.647 122.381 2.266 RESID 74 (A): HA 3.721 3.721 3.715 0.006 RESID 74 (A): C 177.908 177.908 178.155 -0.247 RESID 74 (A): CA 57.085 57.085 55.459 1.626 RESID 74 (A): CB 19.427 19.427 18.307 1.120 RESID 74 (A): H 7.105 7.105 7.790 -0.685 RESID 75 (D): N 114.917 114.917 115.437 -0.520 RESID 75 (D): HA 4.250 4.250 4.367 -0.117 RESID 75 (D): C 179.100 179.100 177.791 1.309 RESID 75 (D): CA 57.236 57.236 56.522 0.714 RESID 75 (D): CB 39.783 39.783 40.116 -0.333 RESID 75 (D): H 8.403 8.403 8.412 -0.009 RESID 76 (K): N 121.888 121.888 118.738 3.150 RESID 76 (K): HA 4.053 4.053 4.312 -0.259 RESID 76 (K): C 178.832 178.832 178.666 0.166 RESID 76 (K): CA 58.864 58.864 56.611 2.253 RESID 76 (K): CB 32.423 32.423 32.448 -0.025 RESID 76 (K): H 7.652 7.652 7.869 -0.217 RESID 77 (L): N 118.644 118.644 120.870 -2.226 RESID 77 (L): HA 3.557 3.557 4.021 -0.464 RESID 77 (L): C 178.068 178.068 178.280 -0.212 RESID 77 (L): CA 57.692 57.692 57.432 0.260 RESID 77 (L): CB 40.077 40.077 41.260 -1.183 RESID 77 (L): H 8.146 8.146 7.747 0.399 RESID 78 (A): N 119.668 119.668 120.827 -1.159 RESID 78 (A): HA 3.990 3.990 3.840 0.150 RESID 78 (A): C 179.542 179.542 178.086 1.456 RESID 78 (A): CA 54.937 54.937 54.788 0.148 RESID 78 (A): CB 18.080 18.080 18.312 -0.232 RESID 78 (A): H 8.136 8.136 7.893 0.243 RESID 79 (A): N 118.918 118.918 118.885 0.033 RESID 79 (A): HA 4.139 4.139 4.166 -0.027 RESID 79 (A): C 180.800 180.800 180.062 0.738 RESID 79 (A): CA 54.571 54.571 54.117 0.454 RESID 79 (A): CB 18.268 18.268 18.590 -0.323 RESID 79 (A): H 7.319 7.319 7.921 -0.602 RESID 80 (I): N 118.438 118.438 119.285 -0.847 RESID 80 (I): HA 3.801 3.801 3.918 -0.117 RESID 80 (I): C 177.302 177.302 176.917 0.385 RESID 80 (I): CA 64.252 64.252 63.202 1.050 RESID 80 (I): CB 39.115 39.115 38.172 0.944 RESID 80 (I): H 8.227 8.227 7.743 0.484 RESID 81 (A): N 117.917 117.917 119.475 -1.558 RESID 81 (A): HA 4.466 4.466 4.480 -0.014 RESID 81 (A): C 176.153 176.153 176.474 -0.321 RESID 81 (A): CA 51.404 51.404 50.829 0.575 RESID 81 (A): CB 20.200 20.200 18.881 1.319 RESID 81 (A): H 7.913 7.913 8.566 -0.653 RESID 82 (A): N 124.086 124.086 122.410 1.676 RESID 82 (A): HA 4.457 4.457 4.073 0.384 RESID 82 (A): CA 52.276 52.276 52.764 -0.488 RESID 82 (A): CB 17.243 17.243 16.656 0.587 RESID 82 (A): H 7.223 7.223 7.233 -0.010 RESID 83 (P): HA 4.692 4.692 4.291 0.401 RESID 83 (P): C 175.169 175.169 175.757 -0.588 RESID 83 (P): CA 63.767 63.767 63.205 0.562 RESID 83 (P): CB 32.624 32.624 30.617 2.007 RESID 84 (A): N 127.741 127.741 121.610 6.131 RESID 84 (A): HA 4.138 4.138 4.194 -0.057 RESID 84 (A): C 176.494 176.494 177.093 -0.599 RESID 84 (A): CA 53.432 53.432 51.641 1.792 RESID 84 (A): CB 19.719 19.719 20.107 -0.388 RESID 84 (A): H 8.528 8.528 7.691 0.837 RESID 85 (E): N 121.634 121.634 119.284 2.350 RESID 85 (E): HA 4.228 4.228 4.267 -0.039 RESID 85 (E): C 175.094 175.094 175.138 -0.044 RESID 85 (E): CA 56.444 56.444 56.172 0.272 RESID 85 (E): CB 30.803 30.803 29.739 1.064 RESID 85 (E): H 8.166 8.166 8.282 -0.116 RESID 86 (I): N 122.543 122.543 123.286 -0.743 RESID 86 (I): HA 5.269 5.269 4.806 0.463 RESID 86 (I): C 174.463 174.463 174.580 -0.117 RESID 86 (I): CA 59.329 59.329 59.869 -0.540 RESID 86 (I): CB 40.546 40.546 40.283 0.263 RESID 86 (I): H 7.925 7.925 7.456 0.469 RESID 87 (F): N 122.457 122.457 123.065 -0.608 RESID 87 (F): HA 5.428 5.428 5.831 -0.403 RESID 87 (F): C 174.450 174.450 175.281 -0.831 RESID 87 (F): CA 55.029 55.029 55.564 -0.535 RESID 87 (F): CB 43.626 43.626 43.154 0.472 RESID 87 (F): H 9.050 9.050 8.268 0.782 RESID 88 (L): N 119.959 119.959 118.573 1.386 RESID 88 (L): HA 5.358 5.358 4.877 0.481 RESID 88 (L): C 176.627 176.627 175.470 1.157 RESID 88 (L): CA 52.654 52.654 53.815 -1.161 RESID 88 (L): CB 43.094 43.094 45.766 -2.671 RESID 88 (L): H 8.824 8.824 8.547 0.277 RESID 89 (L): N 124.096 124.096 125.410 -1.314 RESID 89 (L): HA 4.432 4.432 4.618 -0.186 RESID 89 (L): C 176.693 176.693 176.192 0.501 RESID 89 (L): CA 55.385 55.385 53.602 1.783 RESID 89 (L): CB 43.537 43.537 40.859 2.678 RESID 89 (L): H 8.293 8.293 8.365 -0.072 RESID 90 (E): N 102.942 102.942 128.534 -25.592 RESID 90 (E): HA 3.895 3.895 4.069 -0.174 RESID 90 (E): C 175.199 175.199 176.315 -1.116 RESID 90 (E): CA 58.586 58.586 58.371 0.215 RESID 90 (E): CB 30.831 30.831 30.161 0.670 RESID 90 (E): H 9.394 9.394 8.080 1.314 RESID 91 (D): N 120.515 120.515 122.453 -1.938 RESID 91 (D): HA 4.184 4.184 4.430 -0.246 RESID 91 (D): C 176.159 176.159 175.886 0.273 RESID 91 (D): CA 55.814 55.814 55.641 0.173 RESID 91 (D): CB 39.033 39.033 40.839 -1.806 RESID 91 (D): H 9.210 9.210 8.541 0.669 RESID 92 (G): N 104.313 104.313 106.675 -2.362 RESID 92 (G): C 172.980 172.980 174.792 -1.812 RESID 92 (G): CA 46.946 46.946 44.896 2.050 RESID 92 (G): H 7.902 7.902 7.793 0.109 RESID 93 (I): N 121.445 121.445 122.962 -1.517 RESID 93 (I): HA 3.902 3.902 3.906 -0.004 RESID 93 (I): C 176.528 176.528 176.738 -0.210 RESID 93 (I): CA 63.908 63.908 63.758 0.150 RESID 93 (I): CB 38.416 38.416 38.028 0.389 RESID 93 (I): H 8.129 8.129 8.131 -0.002 RESID 94 (D): N 126.304 126.304 120.321 5.983 RESID 94 (D): HA 4.436 4.436 4.328 0.108 RESID 94 (D): C 180.174 180.174 178.559 1.615 RESID 94 (D): CA 58.351 58.351 59.203 -0.852 RESID 94 (D): CB 39.223 39.223 40.282 -1.059 RESID 94 (D): H 9.161 9.161 8.008 1.153 RESID 95 (G): N 110.690 110.690 107.404 3.286 RESID 95 (G): C 176.108 176.108 175.972 0.136 RESID 95 (G): CA 46.873 46.873 46.661 0.212 RESID 95 (G): H 8.080 8.080 7.889 0.191 RESID 96 (W): N 126.965 126.965 123.014 3.951 RESID 96 (W): HA 3.795 3.795 4.251 -0.456 RESID 96 (W): C 177.058 177.058 177.183 -0.125 RESID 96 (W): CA 61.633 61.633 60.512 1.121 RESID 96 (W): CB 29.512 29.512 29.364 0.148 RESID 96 (W): H 8.007 8.007 7.625 0.382 RESID 97 (K): N 116.604 116.604 117.922 -1.318 RESID 97 (K): HA 4.090 4.090 4.254 -0.164 RESID 97 (K): C 182.010 182.010 179.834 2.176 RESID 97 (K): CA 59.776 59.776 59.085 0.691 RESID 97 (K): CB 32.208 32.208 32.296 -0.088 RESID 97 (K): H 8.696 8.696 8.222 0.474 RESID 98 (R): N 122.491 122.491 120.559 1.932 RESID 98 (R): HA 4.050 4.050 4.096 -0.046 RESID 98 (R): C 177.666 177.666 177.595 0.071 RESID 98 (R): CA 59.509 59.509 58.798 0.711 RESID 98 (R): CB 30.471 30.471 30.137 0.334 RESID 98 (R): H 8.280 8.280 8.362 -0.082 RESID 99 (A): N 119.546 119.546 118.207 1.339 RESID 99 (A): HA 4.276 4.276 4.512 -0.236 RESID 99 (A): C 176.800 176.800 176.725 0.075 RESID 99 (A): CA 52.254 52.254 51.988 0.266 RESID 99 (A): CB 18.270 18.270 19.995 -1.725 RESID 99 (A): H 7.519 7.519 7.660 -0.141 RESID 100 (G): N 106.339 106.339 108.058 -1.719 RESID 100 (G): C 174.232 174.232 173.429 0.803 RESID 100 (G): CA 45.050 45.050 45.277 -0.227 RESID 100 (G): H 7.926 7.926 7.776 0.150 RESID 101 (L): N 122.181 122.181 122.378 -0.197 RESID 101 (L): HA 4.286 4.286 4.533 -0.247 RESID 101 (L): CA 53.183 53.183 50.869 2.314 RESID 101 (L): CB 37.320 37.320 43.014 -5.694 RESID 101 (L): H 6.976 6.976 7.597 -0.621 RESID 102 (P): HA 4.476 4.476 4.309 0.167 RESID 102 (P): C 177.424 177.424 175.996 1.428 RESID 102 (P): CA 64.014 64.014 64.547 -0.533 RESID 102 (P): CB 33.200 33.200 31.704 1.496 RESID 103 (V): N 110.512 110.512 122.109 -11.597 RESID 103 (V): HA 4.643 4.643 4.091 0.552 RESID 103 (V): C 174.297 174.297 173.983 0.314 RESID 103 (V): CA 59.693 59.693 59.926 -0.233 RESID 103 (V): CB 35.980 35.980 35.991 -0.011 RESID 103 (V): H 8.073 8.073 7.969 0.104 RESID 104 (A): N 125.898 125.898 129.433 -3.535 RESID 104 (A): HA 4.550 4.550 4.707 -0.157 RESID 104 (A): C 176.190 176.190 174.701 1.489 RESID 104 (A): CA 50.699 50.699 50.885 -0.186 RESID 104 (A): CB 19.534 19.534 21.725 -2.191 RESID 104 (A): H 8.996 8.996 8.713 0.283 RESID 105 (V): N 119.534 119.534 122.973 -3.439 RESID 105 (V): HA 4.615 4.615 4.010 0.605 RESID 105 (V): C 175.576 175.576 175.164 0.412 RESID 105 (V): CA 60.234 60.234 61.303 -1.069 RESID 105 (V): CB 34.683 34.683 33.324 1.359 RESID 105 (V): H 8.276 8.276 8.335 -0.059 RESID 106 (N): N 123.346 123.346 126.034 -2.688 RESID 106 (N): HA 4.748 4.748 4.917 -0.169 RESID 106 (N): C 173.877 173.877 174.037 -0.160 RESID 106 (N): CA 53.465 53.465 53.605 -0.140 RESID 106 (N): CB 39.424 39.424 38.895 0.528 RESID 106 (N): H 8.190 8.190 8.373 -0.183 N HA C CA CB H RESID 3 (L): 0.580 -1.142 0.589 0.788 -1.586 0.098 RESID 4 (T): -2.319 -0.354 -0.591 1.066 -0.897 -0.790 RESID 5 (T): 4.719 0.732 0.314 0.080 -0.059 0.083 RESID 6 (I): -1.415 0.506 -0.933 -1.134 0.395 -0.180 RESID 7 (S): 5.148 -0.330 ----- 2.505 -1.052 0.798 RESID 8 (P): ----- -0.096 -1.088 1.163 1.027 ----- RESID 9 (H): -0.569 -0.331 1.091 1.495 -0.286 0.257 RESID 10 (D): -0.106 -0.321 1.412 -0.382 -1.696 -0.967 RESID 11 (A): 1.755 -0.108 -0.995 -0.100 0.133 1.288 RESID 12 (Q): -0.226 -0.049 0.312 1.159 0.449 0.338 RESID 13 (E): -0.580 -0.031 -1.236 0.355 -0.363 -0.873 RESID 14 (L): -1.107 -0.132 1.495 0.451 0.015 -0.529 RESID 15 (I): 4.583 0.246 3.042 0.094 1.103 0.251 RESID 16 (A): 4.251 -0.035 0.481 0.987 -1.140 0.495 RESID 17 (R): -2.850 0.064 -0.856 -1.217 -0.954 -1.122 RESID 18 (G): 3.074 ----- 0.780 0.414 ----- -0.377 RESID 19 (A): -0.758 0.292 -0.764 -0.490 0.207 0.462 RESID 20 (K): -4.138 -0.095 -0.897 -1.314 -0.137 -0.303 RESID 21 (L): 0.524 0.309 -1.710 -0.962 0.892 0.090 RESID 22 (I): 5.955 -0.174 -0.772 0.672 -2.078 0.371 RESID 23 (D): 5.537 -0.974 0.581 -0.079 -0.128 0.091 RESID 24 (I): -2.741 0.260 4.532 0.273 -1.083 0.204 RESID 25 (R): 0.514 -0.275 -2.467 2.058 -1.440 0.308 RESID 26 (D): -9.570 -0.248 0.920 0.349 0.266 -0.857 RESID 27 (A): -7.698 0.109 0.799 -0.256 -0.302 0.146 RESID 28 (D): -2.278 0.028 0.691 -0.154 -0.907 0.035 RESID 29 (E): 1.823 -0.124 -0.394 0.423 -0.680 -1.342 RESID 30 (Y): -0.636 -0.589 -0.615 0.671 0.623 -0.723 RESID 31 (L): -0.403 -0.075 0.286 0.150 0.192 -0.574 RESID 32 (R): 2.358 -0.025 0.648 1.101 0.124 -0.383 RESID 33 (E): 0.518 0.234 -0.243 0.125 -0.668 0.070 RESID 34 (H): -0.905 0.860 -1.401 1.883 -2.495 -0.562 RESID 35 (I): 7.766 -0.309 ----- 2.712 -0.423 2.022 RESID 36 (P): ----- -0.511 1.318 2.803 0.170 ----- RESID 37 (E): -4.372 -0.477 1.701 2.197 -1.153 0.267 RESID 38 (A): 2.047 -0.103 2.870 1.009 -0.434 0.793 RESID 39 (D): 3.457 0.075 -0.994 0.128 1.594 0.321 RESID 40 (L): -0.468 0.061 0.865 0.217 -1.913 -0.067 RESID 41 (A): 1.288 -0.306 ----- 0.341 -1.137 -0.127 RESID 42 (P): ----- -0.393 0.995 -0.227 1.461 ----- RESID 43 (L): -0.990 -0.132 -1.226 0.844 0.148 -0.075 RESID 44 (S): -2.720 -0.165 0.994 0.148 -1.169 0.268 RESID 45 (V): 3.197 -0.217 0.571 0.832 0.835 -1.194 RESID 46 (L): -2.056 -0.231 1.690 -1.319 -0.278 0.059 RESID 47 (E): -1.520 -0.247 -1.390 0.656 0.754 0.886 RESID 48 (Q): -0.310 -0.009 0.244 0.553 0.729 -0.281 RESID 49 (S): -2.722 0.188 0.292 -0.485 -0.120 0.330 RESID 50 (G): 1.431 ----- -0.619 -0.449 ----- 0.110 RESID 51 (L): -3.184 -0.560 ----- 1.378 0.223 0.641 RESID 52 (P): ----- -0.254 0.041 0.426 2.748 ----- RESID 53 (A): 1.239 -0.042 1.299 0.519 -0.304 -0.110 RESID 54 (K): -4.318 0.096 -1.850 -0.636 -0.003 0.118 RESID 55 (L): -1.656 -0.015 -3.127 -2.726 -0.963 -0.826 RESID 56 (R): -0.074 -0.531 -0.056 1.803 -1.461 -1.372 RESID 57 (H): 5.921 0.026 0.879 -0.801 2.567 -0.176 RESID 58 (E): 2.419 -0.366 1.658 3.100 -1.615 -0.990 RESID 59 (Q): 0.029 0.317 -1.055 0.065 2.121 0.535 RESID 60 (I): 0.205 -0.169 -1.352 -0.422 1.664 0.402 RESID 61 (I): 5.030 0.310 0.943 -1.791 -1.433 0.096 RESID 62 (F): -0.898 0.148 1.109 0.789 1.037 0.314 RESID 63 (H): -1.098 0.788 -2.352 0.287 4.596 0.347 RESID 64 (C): -3.282 0.155 2.113 1.058 -2.157 -0.398 RESID 65 (Q): 0.506 0.182 -1.273 0.538 0.932 -0.165 RESID 66 (A): 4.260 0.296 1.240 -1.297 -0.501 1.526 RESID 67 (G): 7.709 ----- -1.450 0.208 ----- 1.169 RESID 68 (K): -1.800 0.249 -0.567 -0.282 0.774 -0.586 RESID 69 (R): 6.817 0.050 2.338 1.180 1.159 0.923 RESID 70 (T): 1.113 -0.370 0.123 -0.823 -0.362 1.827 RESID 71 (S): -3.454 -0.346 1.719 1.778 ----- -0.510 RESID 72 (N): -1.545 -0.075 -0.928 -0.211 -0.236 0.125 RESID 73 (N): -2.311 0.461 -1.330 -0.901 0.702 -1.341 RESID 74 (A): 2.266 0.006 -0.247 1.626 1.120 -0.685 RESID 75 (D): -0.520 -0.117 1.309 0.714 -0.333 -0.009 RESID 76 (K): 3.150 -0.259 0.166 2.253 -0.025 -0.217 RESID 77 (L): -2.226 -0.464 -0.212 0.260 -1.183 0.399 RESID 78 (A): -1.159 0.150 1.456 0.148 -0.232 0.243 RESID 79 (A): 0.033 -0.027 0.738 0.454 -0.323 -0.602 RESID 80 (I): -0.847 -0.117 0.385 1.050 0.944 0.484 RESID 81 (A): -1.558 -0.014 -0.321 0.575 1.319 -0.653 RESID 82 (A): 1.676 0.384 ----- -0.488 0.587 -0.010 RESID 83 (P): ----- 0.401 -0.588 0.562 2.007 ----- RESID 84 (A): 6.131 -0.057 -0.599 1.792 -0.388 0.837 RESID 85 (E): 2.350 -0.039 -0.044 0.272 1.064 -0.116 RESID 86 (I): -0.743 0.463 -0.117 -0.540 0.263 0.469 RESID 87 (F): -0.608 -0.403 -0.831 -0.535 0.472 0.782 RESID 88 (L): 1.386 0.481 1.157 -1.161 -2.671 0.277 RESID 89 (L): -1.314 -0.186 0.501 1.783 2.678 -0.072 RESID 90 (E): -25.592 -0.174 -1.116 0.215 0.670 1.314 RESID 91 (D): -1.938 -0.246 0.273 0.173 -1.806 0.669 RESID 92 (G): -2.362 ----- -1.812 2.050 ----- 0.109 RESID 93 (I): -1.517 -0.004 -0.210 0.150 0.389 -0.002 RESID 94 (D): 5.983 0.108 1.615 -0.852 -1.059 1.153 RESID 95 (G): 3.286 ----- 0.136 0.212 ----- 0.191 RESID 96 (W): 3.951 -0.456 -0.125 1.121 0.148 0.382 RESID 97 (K): -1.318 -0.164 2.176 0.691 -0.088 0.474 RESID 98 (R): 1.932 -0.046 0.071 0.711 0.334 -0.082 RESID 99 (A): 1.339 -0.236 0.075 0.266 -1.725 -0.141 RESID 100 (G): -1.719 ----- 0.803 -0.227 ----- 0.150 RESID 101 (L): -0.197 -0.247 ----- 2.314 -5.694 -0.621 RESID 102 (P): ----- 0.167 1.428 -0.533 1.496 ----- RESID 103 (V): -11.597 0.552 0.314 -0.233 -0.011 0.104 RESID 104 (A): -3.535 -0.157 1.489 -0.186 -2.191 0.283 RESID 105 (V): -3.439 0.605 0.412 -1.069 1.359 -0.059 RESID 106 (N): -2.688 -0.169 -0.160 -0.140 0.528 -0.183 DATA CS_STAT_INFO N RMS: 4.209 ppm Count: 99 Average Difference: 0.107 +/- 4.229 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 111 Average Difference: 0.021 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.286 ppm Count: 99 Average Difference: -0.193 +/- 1.278 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 105 Average Difference: -0.371 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.354 ppm Count: 98 Average Difference: 0.059 +/- 1.360 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 99 Average Difference: -0.061 +/- 0.652 ppm