For BMRB entry 18013: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.482 4.482 4.600 -0.118 RESID 2 (T): C 174.407 174.407 174.129 0.278 RESID 2 (T): CA 62.030 62.030 62.242 -0.212 RESID 2 (T): CB 69.882 69.882 69.355 0.528 RESID 3 (S): N 118.622 118.622 120.584 -1.962 RESID 3 (S): HA 4.640 4.640 4.766 -0.126 RESID 3 (S): C 174.835 174.835 174.303 0.532 RESID 3 (S): CA 58.043 58.043 57.463 0.580 RESID 3 (S): CB 63.970 63.970 64.969 -0.999 RESID 3 (S): H 8.500 8.500 8.180 0.320 RESID 4 (T): N 116.700 116.700 116.527 0.173 RESID 4 (T): HA 4.423 4.423 4.275 0.148 RESID 4 (T): C 174.484 174.484 174.543 -0.059 RESID 4 (T): CA 61.829 61.829 64.073 -2.244 RESID 4 (T): CB 69.667 69.667 69.092 0.575 RESID 4 (T): H 8.289 8.289 8.396 -0.107 RESID 5 (K): N 123.916 123.916 121.110 2.806 RESID 5 (K): HA 4.417 4.417 4.535 -0.118 RESID 5 (K): CA 56.301 56.301 55.387 0.914 RESID 5 (K): CB 33.006 33.006 31.093 1.913 RESID 5 (K): H 8.328 8.328 8.031 0.297 RESID 6 (K): HA 4.411 4.411 4.425 -0.014 RESID 6 (K): C 176.372 176.372 175.265 1.107 RESID 6 (K): CA 56.009 56.009 55.858 0.151 RESID 6 (K): CB 33.465 33.465 31.515 1.950 RESID 7 (L): N 122.350 122.350 121.537 0.813 RESID 7 (L): HA 4.590 4.590 4.636 -0.046 RESID 7 (L): C 176.841 176.841 175.834 1.007 RESID 7 (L): CA 54.618 54.618 52.748 1.869 RESID 7 (L): CB 41.585 41.585 44.953 -3.368 RESID 7 (L): H 8.361 8.361 7.593 0.768 RESID 8 (H): N 118.230 118.230 117.084 1.146 RESID 8 (H): HA 5.049 5.049 4.982 0.067 RESID 8 (H): C 173.507 173.507 174.061 -0.554 RESID 8 (H): CA 54.914 54.914 54.683 0.231 RESID 8 (H): CB 31.022 31.022 31.471 -0.449 RESID 8 (H): H 8.898 8.898 8.344 0.554 RESID 9 (K): N 124.021 124.021 125.562 -1.541 RESID 9 (K): HA 4.833 4.833 5.030 -0.197 RESID 9 (K): C 176.474 176.474 176.285 0.189 RESID 9 (K): CA 56.061 56.061 56.213 -0.152 RESID 9 (K): CB 34.632 34.632 33.196 1.436 RESID 9 (K): H 8.525 8.525 8.756 -0.231 RESID 10 (E): N 122.999 122.999 123.803 -0.804 RESID 10 (E): HA 5.096 5.096 4.946 0.150 RESID 10 (E): CA 53.325 53.325 53.436 -0.111 RESID 10 (E): CB 33.120 33.120 33.697 -0.577 RESID 10 (E): H 9.418 9.418 9.131 0.287 RESID 11 (P): HA 4.962 4.962 5.035 -0.073 RESID 11 (P): C 175.482 175.482 175.210 0.272 RESID 11 (P): CA 63.174 63.174 62.204 0.970 RESID 11 (P): CB 33.036 33.036 32.674 0.362 RESID 12 (A): N 119.908 119.908 124.344 -4.436 RESID 12 (A): HA 5.054 5.054 5.848 -0.794 RESID 12 (A): C 175.561 175.561 175.667 -0.106 RESID 12 (A): CA 51.587 51.587 50.559 1.028 RESID 12 (A): CB 24.660 24.660 23.244 1.416 RESID 12 (A): H 8.125 8.125 9.041 -0.916 RESID 13 (T): N 109.028 109.028 117.691 -8.663 RESID 13 (T): HA 4.752 4.752 4.683 0.069 RESID 13 (T): C 174.132 174.132 173.580 0.552 RESID 13 (T): CA 60.511 60.511 61.017 -0.506 RESID 13 (T): CB 71.499 71.499 71.603 -0.104 RESID 13 (T): H 8.109 8.109 8.715 -0.606 RESID 14 (L): N 125.279 125.279 128.971 -3.692 RESID 14 (L): HA 4.175 4.175 4.183 -0.008 RESID 14 (L): CA 56.759 56.759 56.396 0.363 RESID 14 (L): CB 43.000 43.000 41.663 1.337 RESID 14 (L): H 9.200 9.200 8.919 0.281 RESID 15 (I): N 125.098 125.098 126.645 -1.547 RESID 15 (I): HA 4.279 4.279 4.300 -0.021 RESID 15 (I): C 175.938 175.938 175.424 0.514 RESID 15 (I): CA 64.070 64.070 62.495 1.575 RESID 15 (I): CB 38.936 38.936 39.751 -0.815 RESID 15 (I): H 8.455 8.455 8.836 -0.381 RESID 16 (K): N 114.598 114.598 119.665 -5.067 RESID 16 (K): HA 4.484 4.484 4.484 0.000 RESID 16 (K): C 174.173 174.173 174.089 0.084 RESID 16 (K): CA 56.453 56.453 55.367 1.085 RESID 16 (K): CB 35.764 35.764 35.077 0.687 RESID 16 (K): H 8.113 8.113 8.198 -0.085 RESID 17 (A): N 129.739 129.739 129.919 -0.180 RESID 17 (A): HA 4.514 4.514 4.287 0.227 RESID 17 (A): C 175.715 175.715 176.977 -1.262 RESID 17 (A): CA 52.382 52.382 52.995 -0.613 RESID 17 (A): CB 18.396 18.396 19.084 -0.688 RESID 17 (A): H 9.518 9.518 8.661 0.857 RESID 18 (I): N 123.773 123.773 125.417 -1.644 RESID 18 (I): HA 4.142 4.142 4.192 -0.050 RESID 18 (I): C 175.319 175.319 176.472 -1.153 RESID 18 (I): CA 63.271 63.271 62.244 1.027 RESID 18 (I): CB 38.304 38.304 38.477 -0.173 RESID 18 (I): H 8.068 8.068 8.600 -0.532 RESID 19 (D): N 119.123 119.123 117.867 1.256 RESID 19 (D): HA 4.694 4.694 4.845 -0.151 RESID 19 (D): C 176.994 176.994 177.491 -0.497 RESID 19 (D): CA 53.808 53.808 53.439 0.369 RESID 19 (D): CB 39.792 39.792 43.373 -3.582 RESID 19 (D): H 8.355 8.355 8.089 0.266 RESID 20 (G): N 104.035 104.035 106.419 -2.384 RESID 20 (G): C 173.282 173.282 174.381 -1.099 RESID 20 (G): CA 47.507 47.507 47.721 -0.214 RESID 20 (G): H 8.663 8.663 8.877 -0.214 RESID 21 (D): N 110.701 110.701 115.333 -4.632 RESID 21 (D): HA 4.992 4.992 4.815 0.177 RESID 21 (D): C 174.957 174.957 174.799 0.158 RESID 21 (D): CA 51.485 51.485 52.741 -1.256 RESID 21 (D): CB 39.655 39.655 40.770 -1.115 RESID 21 (D): H 7.874 7.874 7.957 -0.083 RESID 22 (T): N 115.354 115.354 115.980 -0.626 RESID 22 (T): HA 5.674 5.674 5.444 0.230 RESID 22 (T): C 174.220 174.220 173.325 0.895 RESID 22 (T): CA 61.689 61.689 62.007 -0.318 RESID 22 (T): CB 70.238 70.238 71.904 -1.666 RESID 22 (T): H 7.612 7.612 7.216 0.396 RESID 23 (V): N 119.549 119.549 125.012 -5.463 RESID 23 (V): HA 4.677 4.677 4.651 0.026 RESID 23 (V): C 172.225 172.225 174.309 -2.084 RESID 23 (V): CA 60.054 60.054 61.170 -1.116 RESID 23 (V): CB 36.323 36.323 35.453 0.870 RESID 23 (V): H 9.062 9.062 9.409 -0.347 RESID 24 (K): N 127.206 127.206 127.532 -0.326 RESID 24 (K): HA 5.466 5.466 5.128 0.338 RESID 24 (K): C 175.280 175.280 175.853 -0.573 RESID 24 (K): CA 55.910 55.910 56.412 -0.502 RESID 24 (K): CB 34.644 34.644 33.131 1.513 RESID 24 (K): H 9.493 9.493 9.186 0.307 RESID 25 (L): N 127.186 127.186 124.901 2.285 RESID 25 (L): HA 5.264 5.264 5.353 -0.089 RESID 25 (L): C 174.627 174.627 175.807 -1.180 RESID 25 (L): CA 53.127 53.127 52.821 0.306 RESID 25 (L): CB 45.613 45.613 46.284 -0.671 RESID 25 (L): H 9.437 9.437 9.592 -0.155 RESID 26 (M): N 122.117 122.117 121.603 0.514 RESID 26 (M): HA 4.902 4.902 4.961 -0.059 RESID 26 (M): C 175.255 175.255 174.240 1.015 RESID 26 (M): CA 54.677 54.677 55.375 -0.698 RESID 26 (M): CB 31.535 31.535 33.880 -2.345 RESID 26 (M): H 9.588 9.588 9.212 0.376 RESID 27 (Y): N 129.782 129.782 128.665 1.117 RESID 27 (Y): HA 5.092 5.092 5.329 -0.237 RESID 27 (Y): C 173.942 173.942 175.087 -1.145 RESID 27 (Y): CA 56.815 56.815 57.062 -0.247 RESID 27 (Y): CB 41.879 41.879 41.552 0.327 RESID 27 (Y): H 9.119 9.119 9.550 -0.431 RESID 28 (K): N 127.348 127.348 129.560 -2.212 RESID 28 (K): HA 3.635 3.635 3.764 -0.129 RESID 28 (K): C 177.023 177.023 175.793 1.230 RESID 28 (K): CA 57.440 57.440 56.459 0.980 RESID 28 (K): CB 29.652 29.652 30.799 -1.147 RESID 28 (K): H 9.333 9.333 9.400 -0.067 RESID 29 (G): N 102.375 102.375 102.608 -0.233 RESID 29 (G): C 173.798 173.798 174.469 -0.671 RESID 29 (G): CA 45.520 45.520 44.932 0.588 RESID 29 (G): H 8.458 8.458 8.458 0.000 RESID 30 (Q): N 118.999 118.999 119.084 -0.085 RESID 30 (Q): HA 5.084 5.084 4.804 0.280 RESID 30 (Q): CA 52.423 52.423 52.400 0.023 RESID 30 (Q): CB 31.475 31.475 31.490 -0.015 RESID 30 (Q): H 7.855 7.855 8.223 -0.368 RESID 31 (P): HA 4.918 4.918 4.793 0.125 RESID 31 (P): C 177.349 177.349 176.111 1.238 RESID 31 (P): CA 62.618 62.618 63.056 -0.438 RESID 31 (P): CB 31.903 31.903 32.265 -0.362 RESID 32 (M): N 125.934 125.934 124.970 0.964 RESID 32 (M): HA 4.695 4.695 4.827 -0.132 RESID 32 (M): C 174.400 174.400 174.001 0.399 RESID 32 (M): CA 55.951 55.951 55.079 0.872 RESID 32 (M): CB 37.053 37.053 37.207 -0.154 RESID 32 (M): H 9.616 9.616 9.417 0.199 RESID 33 (T): N 123.785 123.785 122.761 1.024 RESID 33 (T): HA 4.608 4.608 4.702 -0.094 RESID 33 (T): C 172.988 172.988 174.413 -1.425 RESID 33 (T): CA 63.782 63.782 62.912 0.870 RESID 33 (T): CB 68.472 68.472 68.076 0.396 RESID 33 (T): H 8.964 8.964 8.569 0.395 RESID 34 (F): N 125.608 125.608 128.381 -2.773 RESID 34 (F): HA 5.065 5.065 4.541 0.524 RESID 34 (F): C 173.983 173.983 175.018 -1.035 RESID 34 (F): CA 57.259 57.259 58.983 -1.724 RESID 34 (F): CB 42.491 42.491 40.088 2.403 RESID 34 (F): H 9.592 9.592 9.787 -0.195 RESID 35 (R): N 122.822 122.822 120.921 1.901 RESID 35 (R): HA 5.309 5.309 5.170 0.139 RESID 35 (R): C 175.314 175.314 174.809 0.505 RESID 35 (R): CA 52.407 52.407 53.891 -1.484 RESID 35 (R): CB 32.713 32.713 33.748 -1.035 RESID 35 (R): H 9.564 9.564 9.249 0.315 RESID 36 (L): N 122.916 122.916 126.887 -3.971 RESID 36 (L): HA 4.430 4.430 4.424 0.006 RESID 36 (L): CA 55.448 55.448 54.668 0.780 RESID 36 (L): CB 41.818 41.818 41.415 0.403 RESID 36 (L): H 8.405 8.405 8.827 -0.422 RESID 37 (L): N 124.886 124.886 127.990 -3.104 RESID 37 (L): HA 4.003 4.003 4.153 -0.150 RESID 37 (L): C 175.160 175.160 177.096 -1.936 RESID 37 (L): CA 55.710 55.710 56.487 -0.777 RESID 37 (L): CB 44.493 44.493 42.477 2.016 RESID 37 (L): H 7.790 7.790 7.905 -0.115 RESID 38 (L): N 112.478 112.478 117.943 -5.465 RESID 38 (L): HA 4.207 4.207 4.130 0.077 RESID 38 (L): C 174.912 174.912 175.625 -0.713 RESID 38 (L): CA 57.024 57.024 55.741 1.283 RESID 38 (L): CB 40.696 40.696 39.834 0.862 RESID 38 (L): H 8.427 8.427 8.611 -0.184 RESID 39 (V): N 109.163 109.163 119.154 -9.991 RESID 39 (V): HA 5.233 5.233 4.658 0.575 RESID 39 (V): C 174.471 174.471 174.516 -0.045 RESID 39 (V): CA 59.038 59.038 61.060 -2.022 RESID 39 (V): CB 35.158 35.158 34.495 0.664 RESID 39 (V): H 7.051 7.051 7.433 -0.382 RESID 40 (D): N 123.141 123.141 126.965 -3.824 RESID 40 (D): HA 5.102 5.102 4.988 0.114 RESID 40 (D): C 176.364 176.364 175.155 1.209 RESID 40 (D): CA 53.329 53.329 52.748 0.581 RESID 40 (D): CB 43.165 43.165 43.688 -0.523 RESID 40 (D): H 8.909 8.909 9.217 -0.308 RESID 41 (T): N 117.323 117.323 118.701 -1.378 RESID 41 (T): HA 4.826 4.826 5.083 -0.257 RESID 41 (T): CA 58.999 58.999 59.103 -0.104 RESID 41 (T): CB 68.107 68.107 69.568 -1.461 RESID 41 (T): H 8.137 8.137 8.377 -0.240 RESID 42 (P): HA 4.463 4.463 4.729 -0.266 RESID 42 (P): CA 63.196 63.196 62.143 1.053 RESID 42 (P): CB 32.162 32.162 33.122 -0.960 RESID 43 (E): N 121.674 121.674 122.683 -1.009 RESID 43 (E): HA 4.426 4.426 4.330 0.096 RESID 43 (E): C 176.472 176.472 176.394 0.078 RESID 43 (E): CA 56.377 56.377 55.773 0.604 RESID 43 (E): CB 31.043 31.043 30.058 0.985 RESID 43 (E): H 8.511 8.511 8.709 -0.198 RESID 44 (T): N 113.782 113.782 111.765 2.017 RESID 44 (T): HA 4.368 4.368 4.379 -0.011 RESID 44 (T): C 174.776 174.776 174.021 0.755 RESID 44 (T): CA 62.354 62.354 61.337 1.017 RESID 44 (T): CB 69.528 69.528 67.016 2.512 RESID 44 (T): H 8.400 8.400 8.416 -0.016 RESID 45 (K): N 122.757 122.757 125.378 -2.621 RESID 45 (K): HA 4.407 4.407 4.339 0.068 RESID 45 (K): C 176.159 176.159 176.945 -0.786 RESID 45 (K): CA 56.301 56.301 55.278 1.023 RESID 45 (K): CB 32.948 32.948 33.413 -0.465 RESID 45 (K): H 8.266 8.266 8.015 0.251 RESID 46 (H): N 122.430 122.430 119.203 3.227 RESID 46 (H): HA 4.435 4.435 4.615 -0.180 RESID 46 (H): CA 56.026 56.026 55.409 0.617 RESID 46 (H): CB 33.392 33.392 29.367 4.025 RESID 46 (H): H 8.228 8.228 8.508 -0.280 RESID 47 (P): HA 4.391 4.391 4.709 -0.318 RESID 47 (P): CA 63.892 63.892 63.076 0.816 RESID 47 (P): CB 32.037 32.037 32.015 0.022 RESID 48 (K): N 120.187 120.187 119.446 0.741 RESID 48 (K): HA 4.417 4.417 4.469 -0.052 RESID 48 (K): C 176.783 176.783 175.284 1.499 RESID 48 (K): CA 56.710 56.710 56.619 0.091 RESID 48 (K): CB 33.343 33.343 34.784 -1.441 RESID 48 (K): H 8.649 8.649 8.246 0.403 RESID 49 (K): N 120.562 120.562 119.012 1.550 RESID 49 (K): HA 4.322 4.322 5.076 -0.754 RESID 49 (K): C 176.543 176.543 175.934 0.609 RESID 49 (K): CA 56.758 56.758 54.991 1.767 RESID 49 (K): CB 33.024 33.024 35.342 -2.318 RESID 49 (K): H 8.433 8.433 7.947 0.486 RESID 50 (G): N 110.519 110.519 112.787 -2.268 RESID 50 (G): C 173.447 173.447 173.300 0.147 RESID 50 (G): CA 45.611 45.611 44.760 0.851 RESID 50 (G): H 8.484 8.484 9.344 -0.860 RESID 51 (V): N 118.969 118.969 124.966 -5.997 RESID 51 (V): HA 4.219 4.219 4.115 0.104 RESID 51 (V): CA 62.334 62.334 61.571 0.763 RESID 51 (V): CB 32.642 32.642 30.689 1.953 RESID 51 (V): H 7.978 7.978 8.301 -0.323 RESID 52 (E): N 124.443 124.443 125.857 -1.414 RESID 52 (E): HA 4.312 4.312 4.649 -0.337 RESID 52 (E): CA 56.608 56.608 56.680 -0.072 RESID 52 (E): CB 30.119 30.119 30.520 -0.401 RESID 52 (E): H 8.586 8.586 7.918 0.668 RESID 53 (K): HA 4.036 4.036 4.497 -0.461 RESID 53 (K): CA 58.086 58.086 55.446 2.640 RESID 53 (K): CB 32.539 32.539 29.920 2.619 RESID 54 (Y): HA 4.463 4.463 4.958 -0.495 RESID 54 (Y): C 176.377 176.377 176.531 -0.154 RESID 54 (Y): CA 61.025 61.025 58.414 2.611 RESID 54 (Y): CB 36.993 36.993 36.443 0.550 RESID 55 (G): N 109.310 109.310 108.810 0.500 RESID 55 (G): CA 48.664 48.664 46.934 1.730 RESID 55 (G): H 8.707 8.707 8.593 0.114 RESID 56 (P): HA 4.387 4.387 4.334 0.053 RESID 56 (P): CA 65.114 65.114 65.534 -0.421 RESID 56 (P): CB 31.784 31.784 31.391 0.393 RESID 57 (E): HA 4.196 4.196 4.096 0.100 RESID 57 (E): C 179.340 179.340 178.727 0.613 RESID 57 (E): CA 59.930 59.930 59.785 0.145 RESID 57 (E): CB 28.969 28.969 28.592 0.377 RESID 58 (A): N 124.556 124.556 122.304 2.252 RESID 58 (A): HA 4.220 4.220 4.012 0.208 RESID 58 (A): C 178.846 178.846 179.776 -0.930 RESID 58 (A): CA 55.841 55.841 55.556 0.285 RESID 58 (A): CB 18.220 18.220 18.274 -0.055 RESID 58 (A): H 8.871 8.871 7.943 0.928 RESID 59 (S): N 111.761 111.761 115.067 -3.306 RESID 59 (S): HA 3.785 3.785 4.398 -0.613 RESID 59 (S): C 174.150 174.150 176.550 -2.400 RESID 59 (S): CA 61.932 61.932 61.052 0.880 RESID 59 (S): CB 62.774 62.774 62.929 -0.155 RESID 59 (S): H 8.213 8.213 8.694 -0.481 RESID 60 (A): N 122.832 122.832 123.337 -0.505 RESID 60 (A): HA 4.103 4.103 4.284 -0.181 RESID 60 (A): C 179.191 179.191 179.648 -0.457 RESID 60 (A): CA 55.009 55.009 54.536 0.473 RESID 60 (A): CB 18.317 18.317 18.195 0.122 RESID 60 (A): H 8.210 8.210 8.005 0.205 RESID 61 (F): N 121.669 121.669 120.523 1.146 RESID 61 (F): HA 4.077 4.077 4.268 -0.191 RESID 61 (F): C 178.125 178.125 177.085 1.040 RESID 61 (F): CA 61.852 61.852 61.947 -0.095 RESID 61 (F): CB 39.877 39.877 39.578 0.298 RESID 61 (F): H 8.295 8.295 8.677 -0.382 RESID 62 (T): N 120.225 120.225 116.703 3.522 RESID 62 (T): HA 3.599 3.599 3.952 -0.353 RESID 62 (T): C 174.238 174.238 176.620 -2.382 RESID 62 (T): CA 67.533 67.533 67.056 0.477 RESID 62 (T): CB 68.254 68.254 68.296 -0.042 RESID 62 (T): H 8.681 8.681 8.814 -0.133 RESID 63 (K): N 119.884 119.884 121.321 -1.437 RESID 63 (K): HA 3.605 3.605 3.956 -0.351 RESID 63 (K): C 173.665 173.665 178.357 -4.692 RESID 63 (K): CA 60.215 60.215 59.663 0.552 RESID 63 (K): CB 33.192 33.192 32.311 0.881 RESID 63 (K): H 7.858 7.858 8.359 -0.501 RESID 64 (K): N 117.227 117.227 120.706 -3.479 RESID 64 (K): HA 3.997 3.997 3.970 0.027 RESID 64 (K): C 178.880 178.880 178.781 0.099 RESID 64 (K): CA 59.289 59.289 58.945 0.344 RESID 64 (K): CB 31.934 31.934 31.730 0.204 RESID 64 (K): H 7.942 7.942 7.892 0.050 RESID 65 (M): N 116.143 116.143 116.714 -0.571 RESID 65 (M): HA 3.949 3.949 3.981 -0.032 RESID 65 (M): C 179.224 179.224 178.636 0.588 RESID 65 (M): CA 59.703 59.703 59.599 0.104 RESID 65 (M): CB 32.393 32.393 32.568 -0.174 RESID 65 (M): H 7.732 7.732 8.247 -0.515 RESID 66 (V): N 107.852 107.852 114.396 -6.544 RESID 66 (V): HA 4.180 4.180 3.836 0.344 RESID 66 (V): C 177.615 177.615 177.142 0.473 RESID 66 (V): CA 64.193 64.193 65.467 -1.274 RESID 66 (V): CB 31.407 31.407 31.136 0.271 RESID 66 (V): H 8.213 8.213 8.019 0.194 RESID 67 (E): N 120.866 120.866 118.473 2.393 RESID 67 (E): HA 3.992 3.992 4.099 -0.107 RESID 67 (E): C 178.043 178.043 178.480 -0.437 RESID 67 (E): CA 59.161 59.161 58.825 0.336 RESID 67 (E): CB 29.211 29.211 29.788 -0.577 RESID 67 (E): H 8.733 8.733 8.158 0.575 RESID 68 (N): N 113.484 113.484 117.137 -3.653 RESID 68 (N): HA 4.724 4.724 4.619 0.105 RESID 68 (N): C 174.582 174.582 175.224 -0.642 RESID 68 (N): CA 53.285 53.285 54.376 -1.091 RESID 68 (N): CB 39.041 39.041 39.457 -0.416 RESID 68 (N): H 7.391 7.391 8.208 -0.817 RESID 69 (A): N 121.224 121.224 121.644 -0.420 RESID 69 (A): HA 4.561 4.561 4.220 0.341 RESID 69 (A): C 177.905 177.905 176.612 1.293 RESID 69 (A): CA 51.384 51.384 52.313 -0.929 RESID 69 (A): CB 19.518 19.518 19.395 0.123 RESID 69 (A): H 6.741 6.741 7.712 -0.971 RESID 70 (K): N 125.468 125.468 121.940 3.528 RESID 70 (K): HA 4.425 4.425 4.267 0.158 RESID 70 (K): C 177.885 177.885 175.982 1.903 RESID 70 (K): CA 57.736 57.736 56.713 1.023 RESID 70 (K): CB 32.103 32.103 33.072 -0.969 RESID 70 (K): H 10.156 10.156 8.631 1.525 RESID 71 (K): N 121.387 121.387 119.088 2.299 RESID 71 (K): HA 4.699 4.699 4.525 0.174 RESID 71 (K): C 174.843 174.843 174.024 0.819 RESID 71 (K): CA 55.486 55.486 55.038 0.448 RESID 71 (K): CB 35.422 35.422 33.405 2.017 RESID 71 (K): H 8.944 8.944 7.606 1.338 RESID 72 (I): N 128.915 128.915 126.524 2.391 RESID 72 (I): HA 5.313 5.313 4.957 0.356 RESID 72 (I): C 175.493 175.493 174.996 0.497 RESID 72 (I): CA 58.582 58.582 60.350 -1.768 RESID 72 (I): CB 38.374 38.374 40.337 -1.962 RESID 72 (I): H 8.976 8.976 8.282 0.694 RESID 73 (E): N 123.163 123.163 125.301 -2.138 RESID 73 (E): HA 5.306 5.306 5.464 -0.158 RESID 73 (E): C 175.062 175.062 175.393 -0.331 RESID 73 (E): CA 53.777 53.777 54.430 -0.653 RESID 73 (E): CB 36.075 36.075 34.165 1.910 RESID 73 (E): H 8.806 8.806 9.153 -0.347 RESID 74 (V): N 117.264 117.264 115.250 2.014 RESID 74 (V): HA 4.718 4.718 5.372 -0.654 RESID 74 (V): C 174.391 174.391 174.168 0.223 RESID 74 (V): CA 59.644 59.644 59.040 0.604 RESID 74 (V): CB 34.785 34.785 36.129 -1.344 RESID 74 (V): H 9.590 9.590 9.173 0.417 RESID 75 (E): N 126.484 126.484 121.013 5.471 RESID 75 (E): HA 5.177 5.177 5.528 -0.351 RESID 75 (E): C 175.683 175.683 175.610 0.073 RESID 75 (E): CA 54.615 54.615 55.040 -0.425 RESID 75 (E): CB 35.765 35.765 33.263 2.502 RESID 75 (E): H 8.882 8.882 8.827 0.055 RESID 76 (F): N 126.660 126.660 126.445 0.215 RESID 76 (F): HA 4.800 4.800 4.627 0.173 RESID 76 (F): C 175.457 175.457 175.426 0.031 RESID 76 (F): CA 59.519 59.519 60.157 -0.638 RESID 76 (F): CB 40.069 40.069 39.756 0.313 RESID 76 (F): H 8.904 8.904 8.500 0.404 RESID 77 (D): N 123.426 123.426 123.562 -0.136 RESID 77 (D): HA 5.321 5.321 4.720 0.601 RESID 77 (D): C 177.183 177.183 175.858 1.325 RESID 77 (D): CA 51.645 51.645 53.429 -1.784 RESID 77 (D): CB 43.610 43.610 43.052 0.558 RESID 77 (D): H 9.452 9.452 8.696 0.756 RESID 78 (K): N 118.829 118.829 118.567 0.262 RESID 78 (K): HA 4.396 4.396 4.532 -0.136 RESID 78 (K): C 177.349 177.349 177.029 0.320 RESID 78 (K): CA 57.229 57.229 56.409 0.820 RESID 78 (K): CB 33.329 33.329 32.907 0.422 RESID 78 (K): H 10.569 10.569 8.641 1.928 RESID 79 (G): N 111.632 111.632 108.654 2.978 RESID 79 (G): C 173.794 173.794 174.080 -0.286 RESID 79 (G): CA 44.804 44.804 45.736 -0.932 RESID 79 (G): H 8.216 8.216 8.609 -0.393 RESID 80 (Q): N 122.926 122.926 115.970 6.956 RESID 80 (Q): HA 4.252 4.252 4.481 -0.229 RESID 80 (Q): CA 57.123 57.123 54.648 2.475 RESID 80 (Q): CB 29.650 29.650 31.559 -1.909 RESID 80 (Q): H 8.337 8.337 8.207 0.130 RESID 81 (R): N 123.309 123.309 118.374 4.935 RESID 81 (R): HA 4.645 4.645 5.064 -0.419 RESID 81 (R): C 176.084 176.084 175.560 0.524 RESID 81 (R): CA 58.345 58.345 56.026 2.319 RESID 81 (R): CB 32.240 32.240 31.948 0.292 RESID 81 (R): H 8.713 8.713 8.401 0.312 RESID 82 (T): N 106.055 106.055 111.811 -5.756 RESID 82 (T): HA 5.592 5.592 5.660 -0.068 RESID 82 (T): C 174.910 174.910 173.375 1.535 RESID 82 (T): CA 58.166 58.166 60.122 -1.956 RESID 82 (T): CB 72.469 72.469 71.594 0.876 RESID 82 (T): H 7.335 7.335 7.546 -0.211 RESID 83 (D): N 120.787 120.787 125.274 -4.487 RESID 83 (D): HA 4.640 4.640 5.505 -0.865 RESID 83 (D): C 178.627 178.627 176.008 2.619 RESID 83 (D): CA 51.933 51.933 52.025 -0.092 RESID 83 (D): CB 41.885 41.885 43.996 -2.111 RESID 83 (D): H 8.655 8.655 8.882 -0.227 RESID 84 (K): N 116.701 116.701 118.632 -1.931 RESID 84 (K): HA 4.116 4.116 3.703 0.413 RESID 84 (K): C 176.494 176.494 176.180 0.314 RESID 84 (K): CA 58.187 58.187 58.993 -0.806 RESID 84 (K): CB 31.678 31.678 31.516 0.162 RESID 84 (K): H 8.257 8.257 8.758 -0.501 RESID 85 (Y): N 118.715 118.715 119.049 -0.334 RESID 85 (Y): HA 4.656 4.656 4.716 -0.060 RESID 85 (Y): C 176.176 176.176 175.699 0.477 RESID 85 (Y): CA 56.990 56.990 57.696 -0.706 RESID 85 (Y): CB 38.101 38.101 39.204 -1.103 RESID 85 (Y): H 7.976 7.976 7.945 0.031 RESID 86 (G): N 108.266 108.266 108.317 -0.051 RESID 86 (G): C 174.574 174.574 174.428 0.146 RESID 86 (G): CA 45.403 45.403 44.818 0.585 RESID 86 (G): H 8.144 8.144 8.032 0.112 RESID 87 (R): N 121.307 121.307 119.046 2.261 RESID 87 (R): HA 4.464 4.464 4.592 -0.128 RESID 87 (R): CA 55.764 55.764 54.824 0.940 RESID 87 (R): CB 29.865 29.865 30.870 -1.005 RESID 87 (R): H 8.556 8.556 8.303 0.253 RESID 88 (G): N 108.424 108.424 107.742 0.682 RESID 88 (G): C 171.877 171.877 172.931 -1.054 RESID 88 (G): CA 45.183 45.183 44.117 1.067 RESID 88 (G): H 8.742 8.742 8.533 0.209 RESID 89 (L): N 125.655 125.655 129.219 -3.564 RESID 89 (L): HA 5.125 5.125 4.874 0.251 RESID 89 (L): C 174.896 174.896 174.711 0.185 RESID 89 (L): CA 52.929 52.929 54.308 -1.379 RESID 89 (L): CB 42.254 42.254 41.514 0.740 RESID 89 (L): H 8.375 8.375 8.467 -0.092 RESID 90 (A): N 120.586 120.586 128.667 -8.081 RESID 90 (A): HA 4.879 4.879 4.391 0.488 RESID 90 (A): CA 50.676 50.676 51.405 -0.729 RESID 90 (A): CB 24.088 24.088 21.455 2.633 RESID 90 (A): H 7.650 7.650 8.142 -0.492 RESID 91 (Y): N 122.541 122.541 120.206 2.335 RESID 91 (Y): HA 4.625 4.625 4.581 0.044 RESID 91 (Y): CA 57.220 57.220 57.456 -0.236 RESID 91 (Y): CB 37.680 37.680 39.956 -2.276 RESID 91 (Y): H 9.041 9.041 8.662 0.379 RESID 92 (I): N 122.322 122.322 126.191 -3.869 RESID 92 (I): HA 4.982 4.982 4.811 0.171 RESID 92 (I): CA 58.673 58.673 59.459 -0.786 RESID 92 (I): CB 39.076 39.076 41.399 -2.323 RESID 92 (I): H 7.964 7.964 8.931 -0.967 RESID 93 (Y): N 126.246 126.246 128.245 -1.999 RESID 93 (Y): HA 5.128 5.128 5.442 -0.314 RESID 93 (Y): C 174.031 174.031 174.604 -0.573 RESID 93 (Y): CA 56.366 56.366 55.534 0.832 RESID 93 (Y): CB 41.485 41.485 41.957 -0.472 RESID 93 (Y): H 9.580 9.580 9.343 0.237 RESID 94 (A): N 125.768 125.768 125.734 0.034 RESID 94 (A): HA 5.014 5.014 4.716 0.298 RESID 94 (A): C 175.800 175.800 176.838 -1.038 RESID 94 (A): CA 49.864 49.864 50.638 -0.774 RESID 94 (A): CB 21.065 21.065 20.369 0.696 RESID 94 (A): H 9.331 9.331 9.232 0.099 RESID 95 (D): N 127.351 127.351 125.006 2.345 RESID 95 (D): HA 4.454 4.454 4.280 0.174 RESID 95 (D): C 176.241 176.241 176.281 -0.040 RESID 95 (D): CA 56.444 56.444 55.740 0.704 RESID 95 (D): CB 39.527 39.527 40.566 -1.039 RESID 95 (D): H 9.754 9.754 9.392 0.362 RESID 96 (G): N 103.093 103.093 102.889 0.204 RESID 96 (G): C 173.943 173.943 174.296 -0.353 RESID 96 (G): CA 45.420 45.420 45.284 0.136 RESID 96 (G): H 9.375 9.375 8.409 0.966 RESID 97 (K): N 121.466 121.466 120.989 0.477 RESID 97 (K): HA 4.656 4.656 4.563 0.093 RESID 97 (K): C 176.030 176.030 175.670 0.360 RESID 97 (K): CA 54.308 54.308 55.233 -0.924 RESID 97 (K): CB 33.006 33.006 33.841 -0.835 RESID 97 (K): H 7.903 7.903 7.983 -0.080 RESID 98 (M): N 126.854 126.854 125.429 1.425 RESID 98 (M): HA 3.904 3.904 4.624 -0.720 RESID 98 (M): C 177.607 177.607 176.974 0.633 RESID 98 (M): CA 56.169 56.169 55.899 0.270 RESID 98 (M): CB 34.313 34.313 32.693 1.620 RESID 98 (M): H 9.388 9.388 8.891 0.497 RESID 99 (V): N 135.714 135.714 128.740 6.974 RESID 99 (V): HA 3.767 3.767 3.659 0.108 RESID 99 (V): C 177.330 177.330 177.582 -0.252 RESID 99 (V): CA 65.802 65.802 66.311 -0.509 RESID 99 (V): CB 32.399 32.399 31.738 0.661 RESID 99 (V): H 10.155 10.155 9.066 1.089 RESID 100 (N): N 108.650 108.650 117.738 -9.088 RESID 100 (N): HA 4.104 4.104 4.285 -0.181 RESID 100 (N): C 174.261 174.261 177.115 -2.854 RESID 100 (N): CA 56.866 56.866 56.816 0.050 RESID 100 (N): CB 34.997 34.997 37.190 -2.193 RESID 100 (N): H 9.728 9.728 7.958 1.770 RESID 101 (E): N 113.125 113.125 121.309 -8.184 RESID 101 (E): HA 3.673 3.673 3.844 -0.171 RESID 101 (E): C 176.245 176.245 178.187 -1.942 RESID 101 (E): CA 59.006 59.006 59.655 -0.649 RESID 101 (E): CB 31.192 31.192 29.581 1.611 RESID 101 (E): H 6.161 6.161 8.222 -2.061 RESID 102 (A): N 122.433 122.433 122.303 0.130 RESID 102 (A): HA 4.197 4.197 4.070 0.127 RESID 102 (A): C 179.545 179.545 180.107 -0.562 RESID 102 (A): CA 55.275 55.275 55.263 0.012 RESID 102 (A): CB 18.324 18.324 18.441 -0.117 RESID 102 (A): H 7.894 7.894 8.473 -0.579 RESID 103 (L): N 116.682 116.682 119.084 -2.402 RESID 103 (L): HA 3.349 3.349 3.934 -0.585 RESID 103 (L): C 178.733 178.733 178.922 -0.189 RESID 103 (L): CA 58.063 58.063 57.776 0.287 RESID 103 (L): CB 44.934 44.934 41.202 3.732 RESID 103 (L): H 8.192 8.192 8.354 -0.162 RESID 104 (V): N 116.622 116.622 118.849 -2.227 RESID 104 (V): HA 3.909 3.909 3.927 -0.018 RESID 104 (V): C 180.472 180.472 177.602 2.870 RESID 104 (V): CA 65.112 65.112 64.170 0.942 RESID 104 (V): CB 32.043 32.043 31.759 0.284 RESID 104 (V): H 6.893 6.893 8.400 -1.507 RESID 105 (R): N 122.916 122.916 118.681 4.235 RESID 105 (R): HA 4.223 4.223 4.368 -0.145 RESID 105 (R): C 175.960 175.960 177.716 -1.756 RESID 105 (R): CA 57.067 57.067 56.607 0.460 RESID 105 (R): CB 28.562 28.562 29.986 -1.424 RESID 105 (R): H 9.198 9.198 8.051 1.147 RESID 106 (Q): N 112.792 112.792 116.899 -4.107 RESID 106 (Q): HA 4.359 4.359 4.130 0.229 RESID 106 (Q): C 175.821 175.821 176.686 -0.865 RESID 106 (Q): CA 53.859 53.859 55.841 -1.982 RESID 106 (Q): CB 28.332 28.332 29.224 -0.892 RESID 106 (Q): H 7.259 7.259 7.783 -0.524 RESID 107 (G): N 107.032 107.032 106.078 0.954 RESID 107 (G): C 172.693 172.693 174.060 -1.367 RESID 107 (G): CA 46.492 46.492 45.253 1.239 RESID 107 (G): H 8.184 8.184 7.726 0.458 RESID 108 (L): N 115.000 115.000 118.920 -3.920 RESID 108 (L): HA 4.381 4.381 4.456 -0.075 RESID 108 (L): C 173.014 173.014 174.665 -1.651 RESID 108 (L): CA 53.389 53.389 53.465 -0.076 RESID 108 (L): CB 43.274 43.274 41.125 2.149 RESID 108 (L): H 7.750 7.750 8.074 -0.324 RESID 109 (A): N 113.642 113.642 119.045 -5.403 RESID 109 (A): HA 4.442 4.442 4.990 -0.548 RESID 109 (A): C 174.879 174.879 175.106 -0.227 RESID 109 (A): CA 50.538 50.538 50.877 -0.339 RESID 109 (A): CB 24.271 24.271 22.147 2.124 RESID 109 (A): H 7.114 7.114 7.136 -0.022 RESID 110 (K): N 118.413 118.413 118.415 -0.002 RESID 110 (K): HA 5.136 5.136 4.936 0.200 RESID 110 (K): C 175.704 175.704 175.010 0.694 RESID 110 (K): CA 54.232 54.232 54.564 -0.332 RESID 110 (K): CB 35.382 35.382 36.753 -1.371 RESID 110 (K): H 8.187 8.187 8.504 -0.317 RESID 111 (V): N 122.160 122.160 122.072 0.088 RESID 111 (V): HA 4.614 4.614 4.377 0.237 RESID 111 (V): C 176.573 176.573 175.089 1.484 RESID 111 (V): CA 63.109 63.109 62.159 0.950 RESID 111 (V): CB 31.406 31.406 32.247 -0.841 RESID 111 (V): H 9.031 9.031 8.904 0.127 RESID 112 (A): N 131.550 131.550 132.207 -0.657 RESID 112 (A): HA 4.476 4.476 4.489 -0.013 RESID 112 (A): C 175.102 175.102 175.328 -0.226 RESID 112 (A): CA 51.320 51.320 51.072 0.248 RESID 112 (A): CB 21.735 21.735 21.326 0.409 RESID 112 (A): H 7.809 7.809 8.592 -0.783 RESID 113 (Y): N 121.894 121.894 118.093 3.801 RESID 113 (Y): HA 4.651 4.651 4.588 0.063 RESID 113 (Y): C 174.863 174.863 174.635 0.228 RESID 113 (Y): CA 56.660 56.660 56.988 -0.328 RESID 113 (Y): CB 37.563 37.563 39.519 -1.956 RESID 113 (Y): H 8.492 8.492 8.083 0.409 RESID 114 (V): N 123.672 123.672 125.900 -2.228 RESID 114 (V): HA 3.930 3.930 3.923 0.007 RESID 114 (V): CA 62.703 62.703 62.614 0.089 RESID 114 (V): CB 33.495 33.495 32.748 0.747 RESID 114 (V): H 7.800 7.800 8.672 -0.872 RESID 115 (Y): N 123.223 123.223 115.777 7.446 RESID 115 (Y): HA 4.673 4.673 4.413 0.260 RESID 115 (Y): C 175.451 175.451 173.972 1.479 RESID 115 (Y): CA 56.944 56.944 56.166 0.778 RESID 115 (Y): CB 39.484 39.484 42.075 -2.591 RESID 115 (Y): H 8.378 8.378 7.262 1.116 RESID 116 (K): N 124.234 124.234 123.014 1.220 RESID 116 (K): HA 3.968 3.968 4.325 -0.357 RESID 116 (K): CA 57.835 57.835 56.561 1.274 RESID 116 (K): CB 31.949 31.949 31.159 0.790 RESID 116 (K): H 8.578 8.578 8.639 -0.061 RESID 117 (G): N 110.680 110.680 115.204 -4.524 RESID 117 (G): C 174.002 174.002 173.894 0.108 RESID 117 (G): CA 45.400 45.400 45.407 -0.007 RESID 117 (G): H 8.603 8.603 8.275 0.328 RESID 118 (N): N 120.803 120.803 125.020 -4.217 RESID 118 (N): HA 5.258 5.258 5.150 0.108 RESID 118 (N): C 174.128 174.128 174.265 -0.137 RESID 118 (N): CA 51.406 51.406 52.739 -1.333 RESID 118 (N): CB 38.360 38.360 38.296 0.064 RESID 118 (N): H 8.020 8.020 8.243 -0.223 RESID 119 (N): N 116.575 116.575 119.290 -2.715 RESID 119 (N): HA 4.964 4.964 5.023 -0.059 RESID 119 (N): C 178.301 178.301 176.263 2.038 RESID 119 (N): CA 51.963 51.963 53.681 -1.718 RESID 119 (N): CB 39.192 39.192 39.966 -0.774 RESID 119 (N): H 7.791 7.791 8.164 -0.373 RESID 120 (T): N 123.638 123.638 116.954 6.684 RESID 120 (T): HA 3.881 3.881 4.134 -0.253 RESID 120 (T): C 177.331 177.331 173.854 3.477 RESID 120 (T): CA 69.069 69.069 65.840 3.229 RESID 120 (T): CB 66.798 66.798 68.770 -1.972 RESID 120 (T): H 10.486 10.486 7.958 2.528 RESID 121 (H): N 112.406 112.406 111.566 0.840 RESID 121 (H): HA 5.501 5.501 4.812 0.689 RESID 121 (H): C 174.720 174.720 175.229 -0.509 RESID 121 (H): CA 53.301 53.301 54.085 -0.784 RESID 121 (H): CB 28.956 28.956 29.870 -0.914 RESID 121 (H): H 6.954 6.954 7.850 -0.896 RESID 122 (E): N 120.570 120.570 122.757 -2.187 RESID 122 (E): HA 3.792 3.792 3.836 -0.044 RESID 122 (E): C 177.526 177.526 178.100 -0.574 RESID 122 (E): CA 61.439 61.439 60.344 1.095 RESID 122 (E): CB 29.788 29.788 29.580 0.208 RESID 122 (E): H 7.550 7.550 8.441 -0.891 RESID 123 (Q): N 117.758 117.758 117.417 0.341 RESID 123 (Q): HA 4.046 4.046 3.974 0.072 RESID 123 (Q): C 178.659 178.659 178.318 0.341 RESID 123 (Q): CA 59.688 59.688 58.575 1.113 RESID 123 (Q): CB 27.381 27.381 27.554 -0.173 RESID 123 (Q): H 8.932 8.932 8.466 0.466 RESID 124 (L): N 121.592 121.592 120.931 0.661 RESID 124 (L): HA 4.120 4.120 4.103 0.017 RESID 124 (L): C 179.882 179.882 178.781 1.101 RESID 124 (L): CA 58.247 58.247 57.623 0.624 RESID 124 (L): CB 42.317 42.317 41.971 0.346 RESID 124 (L): H 7.862 7.862 7.677 0.185 RESID 125 (L): N 120.617 120.617 119.414 1.203 RESID 125 (L): HA 4.107 4.107 3.874 0.233 RESID 125 (L): C 178.796 178.796 178.814 -0.018 RESID 125 (L): CA 58.599 58.599 58.644 -0.045 RESID 125 (L): CB 40.975 40.975 41.389 -0.414 RESID 125 (L): H 7.940 7.940 7.865 0.075 RESID 126 (R): N 119.859 119.859 119.588 0.271 RESID 126 (R): HA 4.112 4.112 3.936 0.176 RESID 126 (R): C 179.839 179.839 178.326 1.513 RESID 126 (R): CA 60.004 60.004 59.445 0.559 RESID 126 (R): CB 29.205 29.205 29.522 -0.317 RESID 126 (R): H 9.028 9.028 8.807 0.221 RESID 127 (K): N 122.164 122.164 120.825 1.339 RESID 127 (K): HA 4.170 4.170 4.032 0.138 RESID 127 (K): CA 59.695 59.695 58.465 1.230 RESID 127 (K): CB 32.015 32.015 31.874 0.141 RESID 127 (K): H 8.191 8.191 8.181 0.010 RESID 128 (A): N 123.083 123.083 121.794 1.289 RESID 128 (A): HA 4.284 4.284 4.026 0.258 RESID 128 (A): CA 55.044 55.044 55.276 -0.232 RESID 128 (A): CB 17.778 17.778 18.303 -0.525 RESID 128 (A): H 7.439 7.439 8.237 -0.798 RESID 129 (E): N 120.999 120.999 120.811 0.188 RESID 129 (E): HA 3.922 3.922 4.168 -0.246 RESID 129 (E): C 177.565 177.565 178.591 -1.026 RESID 129 (E): CA 59.139 59.139 59.440 -0.301 RESID 129 (E): CB 31.269 31.269 29.723 1.546 RESID 129 (E): H 8.414 8.414 8.584 -0.170 RESID 130 (A): N 119.599 119.599 121.061 -1.462 RESID 130 (A): HA 3.899 3.899 3.731 0.168 RESID 130 (A): C 181.135 181.135 179.612 1.523 RESID 130 (A): CA 54.863 54.863 55.076 -0.213 RESID 130 (A): CB 17.769 17.769 18.008 -0.239 RESID 130 (A): H 8.060 8.060 8.331 -0.271 RESID 131 (Q): N 118.451 118.451 119.378 -0.927 RESID 131 (Q): HA 4.034 4.034 4.024 0.010 RESID 131 (Q): C 177.391 177.391 178.157 -0.766 RESID 131 (Q): CA 58.663 58.663 58.599 0.063 RESID 131 (Q): CB 28.102 28.102 28.492 -0.390 RESID 131 (Q): H 7.599 7.599 8.263 -0.664 RESID 132 (A): N 123.095 123.095 121.776 1.319 RESID 132 (A): HA 3.984 3.984 4.096 -0.112 RESID 132 (A): C 179.611 179.611 179.427 0.184 RESID 132 (A): CA 55.764 55.764 54.985 0.779 RESID 132 (A): CB 18.557 18.557 18.568 -0.011 RESID 132 (A): H 8.031 8.031 8.243 -0.212 RESID 133 (K): N 117.258 117.258 118.106 -0.848 RESID 133 (K): HA 3.461 3.461 3.707 -0.246 RESID 133 (K): C 180.894 180.894 178.791 2.103 RESID 133 (K): CA 59.571 59.571 58.837 0.734 RESID 133 (K): CB 32.423 32.423 32.204 0.219 RESID 133 (K): H 8.226 8.226 7.879 0.347 RESID 134 (K): N 122.279 122.279 117.850 4.429 RESID 134 (K): HA 4.009 4.009 4.096 -0.087 RESID 134 (K): C 178.729 178.729 178.190 0.539 RESID 134 (K): CA 59.212 59.212 58.338 0.874 RESID 134 (K): CB 32.087 32.087 32.073 0.014 RESID 134 (K): H 7.817 7.817 7.920 -0.103 RESID 135 (E): N 116.338 116.338 117.425 -1.087 RESID 135 (E): HA 4.091 4.091 4.293 -0.202 RESID 135 (E): C 174.666 174.666 176.172 -1.506 RESID 135 (E): CA 56.560 56.560 56.423 0.137 RESID 135 (E): CB 29.941 29.941 30.089 -0.148 RESID 135 (E): H 7.657 7.657 7.919 -0.262 RESID 136 (K): N 116.887 116.887 117.883 -0.996 RESID 136 (K): HA 3.600 3.600 4.153 -0.553 RESID 136 (K): C 175.151 175.151 174.904 0.247 RESID 136 (K): CA 56.863 56.863 56.743 0.120 RESID 136 (K): CB 29.098 29.098 29.863 -0.765 RESID 136 (K): H 7.885 7.885 8.087 -0.202 RESID 137 (L): N 117.258 117.258 123.495 -6.237 RESID 137 (L): HA 4.229 4.229 4.601 -0.372 RESID 137 (L): C 178.664 178.664 177.029 1.635 RESID 137 (L): CA 55.100 55.100 53.342 1.758 RESID 137 (L): CB 44.142 44.142 44.209 -0.067 RESID 137 (L): H 7.722 7.722 8.465 -0.743 RESID 138 (N): N 119.244 119.244 122.519 -3.275 RESID 138 (N): HA 3.985 3.985 4.053 -0.068 RESID 138 (N): C 176.547 176.547 177.047 -0.500 RESID 138 (N): CA 56.458 56.458 56.471 -0.013 RESID 138 (N): CB 38.752 38.752 36.796 1.956 RESID 138 (N): H 9.144 9.144 9.099 0.045 RESID 139 (I): N 124.011 124.011 115.808 8.203 RESID 139 (I): HA 3.368 3.368 3.402 -0.034 RESID 139 (I): C 175.472 175.472 177.617 -2.145 RESID 139 (I): CA 65.649 65.649 64.213 1.436 RESID 139 (I): CB 37.186 37.186 36.879 0.307 RESID 139 (I): H 8.423 8.423 7.330 1.093 RESID 140 (W): N 119.723 119.723 118.019 1.704 RESID 140 (W): HA 4.932 4.932 4.621 0.311 RESID 140 (W): C 176.277 176.277 177.263 -0.986 RESID 140 (W): CA 55.044 55.044 56.942 -1.898 RESID 140 (W): CB 29.976 29.976 29.579 0.397 RESID 140 (W): H 7.839 7.839 8.055 -0.216 RESID 141 (S): N 116.042 116.042 113.636 2.406 RESID 141 (S): HA 4.288 4.288 4.567 -0.279 RESID 141 (S): C 175.270 175.270 174.830 0.440 RESID 141 (S): CA 59.847 59.847 59.332 0.515 RESID 141 (S): CB 64.422 64.422 63.601 0.821 RESID 141 (S): H 8.099 8.099 7.494 0.605 RESID 142 (E): N 121.141 121.141 121.025 0.116 RESID 142 (E): HA 4.488 4.488 4.511 -0.023 RESID 142 (E): C 176.249 176.249 176.119 0.130 RESID 142 (E): CA 56.047 56.047 55.175 0.872 RESID 142 (E): CB 30.264 30.264 31.547 -1.283 RESID 142 (E): H 7.900 7.900 7.511 0.390 RESID 143 (D): N 121.032 121.032 119.503 1.529 RESID 143 (D): HA 4.673 4.673 4.563 0.110 RESID 143 (D): C 176.103 176.103 176.187 -0.084 RESID 143 (D): CA 54.669 54.669 54.068 0.601 RESID 143 (D): CB 41.044 41.044 40.068 0.976 RESID 143 (D): H 8.360 8.360 8.688 -0.328 RESID 144 (N): N 119.258 119.258 116.088 3.170 RESID 144 (N): HA 4.821 4.821 4.426 0.395 RESID 144 (N): C 175.291 175.291 175.141 0.150 RESID 144 (N): CA 53.239 53.239 55.242 -2.003 RESID 144 (N): CB 39.067 39.067 38.514 0.553 RESID 144 (N): H 8.392 8.392 8.327 0.065 RESID 145 (A): N 123.960 123.960 121.058 2.902 RESID 145 (A): HA 4.358 4.358 4.393 -0.035 RESID 145 (A): C 177.736 177.736 176.461 1.275 RESID 145 (A): CA 53.042 53.042 52.133 0.909 RESID 145 (A): CB 19.247 19.247 20.065 -0.818 RESID 145 (A): H 8.252 8.252 7.635 0.617 RESID 146 (D): N 118.807 118.807 119.154 -0.347 RESID 146 (D): HA 4.710 4.710 4.398 0.312 RESID 146 (D): C 176.455 176.455 175.401 1.054 RESID 146 (D): CA 54.246 54.246 54.593 -0.346 RESID 146 (D): CB 41.036 41.036 39.950 1.085 RESID 146 (D): H 8.347 8.347 8.301 0.046 RESID 147 (S): N 115.948 115.948 113.463 2.485 RESID 147 (S): HA 4.504 4.504 4.504 0.000 RESID 147 (S): C 175.272 175.272 173.714 1.558 RESID 147 (S): CA 58.686 58.686 57.697 0.989 RESID 147 (S): CB 63.992 63.992 64.714 -0.722 RESID 147 (S): H 8.214 8.214 7.996 0.218 RESID 148 (G): N 111.053 111.053 109.189 1.864 RESID 148 (G): CA 45.548 45.548 45.654 -0.106 RESID 148 (G): H 8.471 8.471 8.076 0.395 N HA C CA CB H RESID 3 (S): -1.962 -0.126 0.532 0.580 -0.999 0.320 RESID 4 (T): 0.173 0.148 -0.059 -2.244 0.575 -0.107 RESID 5 (K): 2.806 -0.118 ----- 0.914 1.913 0.297 RESID 6 (K): ----- -0.014 1.107 0.151 1.950 ----- RESID 7 (L): 0.813 -0.046 1.007 1.869 -3.368 0.768 RESID 8 (H): 1.146 0.067 -0.554 0.231 -0.449 0.554 RESID 9 (K): -1.541 -0.197 0.189 -0.152 1.436 -0.231 RESID 10 (E): -0.804 0.150 ----- -0.111 -0.577 0.287 RESID 11 (P): ----- -0.073 0.272 0.970 0.362 ----- RESID 12 (A): -4.436 -0.794 -0.106 1.028 1.416 -0.916 RESID 13 (T): -8.663 0.069 0.552 -0.506 -0.104 -0.606 RESID 14 (L): -3.692 -0.008 ----- 0.363 1.337 0.281 RESID 15 (I): -1.547 -0.021 0.514 1.575 -0.815 -0.381 RESID 16 (K): -5.067 0.000 0.084 1.085 0.687 -0.085 RESID 17 (A): -0.180 0.227 -1.262 -0.613 -0.688 0.857 RESID 18 (I): -1.644 -0.050 -1.153 1.027 -0.173 -0.532 RESID 19 (D): 1.256 -0.151 -0.497 0.369 -3.582 0.266 RESID 20 (G): -2.384 ----- -1.099 -0.214 ----- -0.214 RESID 21 (D): -4.632 0.177 0.158 -1.256 -1.115 -0.083 RESID 22 (T): -0.626 0.230 0.895 -0.318 -1.666 0.396 RESID 23 (V): -5.463 0.026 -2.084 -1.116 0.870 -0.347 RESID 24 (K): -0.326 0.338 -0.573 -0.502 1.513 0.307 RESID 25 (L): 2.285 -0.089 -1.180 0.306 -0.671 -0.155 RESID 26 (M): 0.514 -0.059 1.015 -0.698 -2.345 0.376 RESID 27 (Y): 1.117 -0.237 -1.145 -0.247 0.327 -0.431 RESID 28 (K): -2.212 -0.129 1.230 0.980 -1.147 -0.067 RESID 29 (G): -0.233 ----- -0.671 0.588 ----- 0.000 RESID 30 (Q): -0.085 0.280 ----- 0.023 -0.015 -0.368 RESID 31 (P): ----- 0.125 1.238 -0.438 -0.362 ----- RESID 32 (M): 0.964 -0.132 0.399 0.872 -0.154 0.199 RESID 33 (T): 1.024 -0.094 -1.425 0.870 0.396 0.395 RESID 34 (F): -2.773 0.524 -1.035 -1.724 2.403 -0.195 RESID 35 (R): 1.901 0.139 0.505 -1.484 -1.035 0.315 RESID 36 (L): -3.971 0.006 ----- 0.780 0.403 -0.422 RESID 37 (L): -3.104 -0.150 -1.936 -0.777 2.016 -0.115 RESID 38 (L): -5.465 0.077 -0.713 1.283 0.862 -0.184 RESID 39 (V): -9.991 0.575 -0.045 -2.022 0.664 -0.382 RESID 40 (D): -3.824 0.114 1.209 0.581 -0.523 -0.308 RESID 41 (T): -1.378 -0.257 ----- -0.104 -1.461 -0.240 RESID 42 (P): ----- -0.266 ----- 1.053 -0.960 ----- RESID 43 (E): -1.009 0.096 0.078 0.604 0.985 -0.198 RESID 44 (T): 2.017 -0.011 0.755 1.017 2.512 -0.016 RESID 45 (K): -2.621 0.068 -0.786 1.023 -0.465 0.251 RESID 46 (H): 3.227 -0.180 ----- 0.617 4.025 -0.280 RESID 47 (P): ----- -0.318 ----- 0.816 0.022 ----- RESID 48 (K): 0.741 -0.052 1.499 0.091 -1.441 0.403 RESID 49 (K): 1.550 -0.754 0.609 1.767 -2.318 0.486 RESID 50 (G): -2.268 ----- 0.147 0.851 ----- -0.860 RESID 51 (V): -5.997 0.104 ----- 0.763 1.953 -0.323 RESID 52 (E): -1.414 -0.337 ----- -0.072 -0.401 0.668 RESID 53 (K): ----- -0.461 ----- 2.640 2.619 ----- RESID 54 (Y): ----- -0.495 -0.154 2.611 0.550 ----- RESID 55 (G): 0.500 ----- ----- 1.730 ----- 0.114 RESID 56 (P): ----- 0.053 ----- -0.421 0.393 ----- RESID 57 (E): ----- 0.100 0.613 0.145 0.377 ----- RESID 58 (A): 2.252 0.208 -0.930 0.285 -0.055 0.928 RESID 59 (S): -3.306 -0.613 -2.400 0.880 -0.155 -0.481 RESID 60 (A): -0.505 -0.181 -0.457 0.473 0.122 0.205 RESID 61 (F): 1.146 -0.191 1.040 -0.095 0.298 -0.382 RESID 62 (T): 3.522 -0.353 -2.382 0.477 -0.042 -0.133 RESID 63 (K): -1.437 -0.351 -4.692 0.552 0.881 -0.501 RESID 64 (K): -3.479 0.027 0.099 0.344 0.204 0.050 RESID 65 (M): -0.571 -0.032 0.588 0.104 -0.174 -0.515 RESID 66 (V): -6.544 0.344 0.473 -1.274 0.271 0.194 RESID 67 (E): 2.393 -0.107 -0.437 0.336 -0.577 0.575 RESID 68 (N): -3.653 0.105 -0.642 -1.091 -0.416 -0.817 RESID 69 (A): -0.420 0.341 1.293 -0.929 0.123 -0.971 RESID 70 (K): 3.528 0.158 1.903 1.023 -0.969 1.525 RESID 71 (K): 2.299 0.174 0.819 0.448 2.017 1.338 RESID 72 (I): 2.391 0.356 0.497 -1.768 -1.962 0.694 RESID 73 (E): -2.138 -0.158 -0.331 -0.653 1.910 -0.347 RESID 74 (V): 2.014 -0.654 0.223 0.604 -1.344 0.417 RESID 75 (E): 5.471 -0.351 0.073 -0.425 2.502 0.055 RESID 76 (F): 0.215 0.173 0.031 -0.638 0.313 0.404 RESID 77 (D): -0.136 0.601 1.325 -1.784 0.558 0.756 RESID 78 (K): 0.262 -0.136 0.320 0.820 0.422 1.928 RESID 79 (G): 2.978 ----- -0.286 -0.932 ----- -0.393 RESID 80 (Q): 6.956 -0.229 ----- 2.475 -1.909 0.130 RESID 81 (R): 4.935 -0.419 0.524 2.319 0.292 0.312 RESID 82 (T): -5.756 -0.068 1.535 -1.956 0.876 -0.211 RESID 83 (D): -4.487 -0.865 2.619 -0.092 -2.111 -0.227 RESID 84 (K): -1.931 0.413 0.314 -0.806 0.162 -0.501 RESID 85 (Y): -0.334 -0.060 0.477 -0.706 -1.103 0.031 RESID 86 (G): -0.051 ----- 0.146 0.585 ----- 0.112 RESID 87 (R): 2.261 -0.128 ----- 0.940 -1.005 0.253 RESID 88 (G): 0.682 ----- -1.054 1.067 ----- 0.209 RESID 89 (L): -3.564 0.251 0.185 -1.379 0.740 -0.092 RESID 90 (A): -8.081 0.488 ----- -0.729 2.633 -0.492 RESID 91 (Y): 2.335 0.044 ----- -0.236 -2.276 0.379 RESID 92 (I): -3.869 0.171 ----- -0.786 -2.323 -0.967 RESID 93 (Y): -1.999 -0.314 -0.573 0.832 -0.472 0.237 RESID 94 (A): 0.034 0.298 -1.038 -0.774 0.696 0.099 RESID 95 (D): 2.345 0.174 -0.040 0.704 -1.039 0.362 RESID 96 (G): 0.204 ----- -0.353 0.136 ----- 0.966 RESID 97 (K): 0.477 0.093 0.360 -0.924 -0.835 -0.080 RESID 98 (M): 1.425 -0.720 0.633 0.270 1.620 0.497 RESID 99 (V): 6.974 0.108 -0.252 -0.509 0.661 1.089 RESID 100 (N): -9.088 -0.181 -2.854 0.050 -2.193 1.770 RESID 101 (E): -8.184 -0.171 -1.942 -0.649 1.611 -2.061 RESID 102 (A): 0.130 0.127 -0.562 0.012 -0.117 -0.579 RESID 103 (L): -2.402 -0.585 -0.189 0.287 3.732 -0.162 RESID 104 (V): -2.227 -0.018 2.870 0.942 0.284 -1.507 RESID 105 (R): 4.235 -0.145 -1.756 0.460 -1.424 1.147 RESID 106 (Q): -4.107 0.229 -0.865 -1.982 -0.892 -0.524 RESID 107 (G): 0.954 ----- -1.367 1.239 ----- 0.458 RESID 108 (L): -3.920 -0.075 -1.651 -0.076 2.149 -0.324 RESID 109 (A): -5.403 -0.548 -0.227 -0.339 2.124 -0.022 RESID 110 (K): -0.002 0.200 0.694 -0.332 -1.371 -0.317 RESID 111 (V): 0.088 0.237 1.484 0.950 -0.841 0.127 RESID 112 (A): -0.657 -0.013 -0.226 0.248 0.409 -0.783 RESID 113 (Y): 3.801 0.063 0.228 -0.328 -1.956 0.409 RESID 114 (V): -2.228 0.007 ----- 0.089 0.747 -0.872 RESID 115 (Y): 7.446 0.260 1.479 0.778 -2.591 1.116 RESID 116 (K): 1.220 -0.357 ----- 1.274 0.790 -0.061 RESID 117 (G): -4.524 ----- 0.108 -0.007 ----- 0.328 RESID 118 (N): -4.217 0.108 -0.137 -1.333 0.064 -0.223 RESID 119 (N): -2.715 -0.059 2.038 -1.718 -0.774 -0.373 RESID 120 (T): 6.684 -0.253 3.477 3.229 -1.972 2.528 RESID 121 (H): 0.840 0.689 -0.509 -0.784 -0.914 -0.896 RESID 122 (E): -2.187 -0.044 -0.574 1.095 0.208 -0.891 RESID 123 (Q): 0.341 0.072 0.341 1.113 -0.173 0.466 RESID 124 (L): 0.661 0.017 1.101 0.624 0.346 0.185 RESID 125 (L): 1.203 0.233 -0.018 -0.045 -0.414 0.075 RESID 126 (R): 0.271 0.176 1.513 0.559 -0.317 0.221 RESID 127 (K): 1.339 0.138 ----- 1.230 0.141 0.010 RESID 128 (A): 1.289 0.258 ----- -0.232 -0.525 -0.798 RESID 129 (E): 0.188 -0.246 -1.026 -0.301 1.546 -0.170 RESID 130 (A): -1.462 0.168 1.523 -0.213 -0.239 -0.271 RESID 131 (Q): -0.927 0.010 -0.766 0.063 -0.390 -0.664 RESID 132 (A): 1.319 -0.112 0.184 0.779 -0.011 -0.212 RESID 133 (K): -0.848 -0.246 2.103 0.734 0.219 0.347 RESID 134 (K): 4.429 -0.087 0.539 0.874 0.014 -0.103 RESID 135 (E): -1.087 -0.202 -1.506 0.137 -0.148 -0.262 RESID 136 (K): -0.996 -0.553 0.247 0.120 -0.765 -0.202 RESID 137 (L): -6.237 -0.372 1.635 1.758 -0.067 -0.743 RESID 138 (N): -3.275 -0.068 -0.500 -0.013 1.956 0.045 RESID 139 (I): 8.203 -0.034 -2.145 1.436 0.307 1.093 RESID 140 (W): 1.704 0.311 -0.986 -1.898 0.397 -0.216 RESID 141 (S): 2.406 -0.279 0.440 0.515 0.821 0.605 RESID 142 (E): 0.116 -0.023 0.130 0.872 -1.283 0.390 RESID 143 (D): 1.529 0.110 -0.084 0.601 0.976 -0.328 RESID 144 (N): 3.170 0.395 0.150 -2.003 0.553 0.065 RESID 145 (A): 2.902 -0.035 1.275 0.909 -0.818 0.617 RESID 146 (D): -0.347 0.312 1.054 -0.346 1.085 0.046 RESID 147 (S): 2.485 0.000 1.558 0.989 -0.722 0.218 RESID 148 (G): 1.864 ----- ----- -0.106 ----- 0.395 DATA CS_STAT_INFO N RMS: 3.368 ppm Count: 137 Average Difference: 0.501 +/- 3.343 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 158 Average Difference: 0.003 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 123 Average Difference: -0.035 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 147 Average Difference: -0.173 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 1.326 ppm Count: 136 Average Difference: -0.032 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 137 Average Difference: -0.038 +/- 0.624 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.482 4.482 4.394 0.088 RESID 2 (T): C 174.407 174.407 174.592 -0.185 RESID 2 (T): CA 62.030 62.030 61.959 0.071 RESID 2 (T): CB 69.882 69.882 68.932 0.950 RESID 3 (S): N 118.622 118.622 116.932 1.690 RESID 3 (S): HA 4.640 4.640 4.337 0.303 RESID 3 (S): C 174.835 174.835 175.894 -1.059 RESID 3 (S): CA 58.043 58.043 58.798 -0.755 RESID 3 (S): CB 63.970 63.970 63.529 0.441 RESID 3 (S): H 8.500 8.500 8.419 0.081 RESID 4 (T): N 116.700 116.700 118.059 -1.359 RESID 4 (T): HA 4.423 4.423 4.169 0.254 RESID 4 (T): C 174.484 174.484 175.324 -0.840 RESID 4 (T): CA 61.829 61.829 65.055 -3.226 RESID 4 (T): CB 69.667 69.667 69.169 0.498 RESID 4 (T): H 8.289 8.289 8.612 -0.323 RESID 5 (K): N 123.916 123.916 121.687 2.229 RESID 5 (K): HA 4.417 4.417 4.465 -0.048 RESID 5 (K): CA 56.301 56.301 54.864 1.437 RESID 5 (K): CB 33.006 33.006 32.108 0.898 RESID 5 (K): H 8.328 8.328 8.135 0.193 RESID 6 (K): HA 4.411 4.411 4.259 0.152 RESID 6 (K): C 176.372 176.372 175.103 1.269 RESID 6 (K): CA 56.009 56.009 56.425 -0.416 RESID 6 (K): CB 33.465 33.465 30.601 2.864 RESID 7 (L): N 122.350 122.350 119.942 2.408 RESID 7 (L): HA 4.590 4.590 4.854 -0.264 RESID 7 (L): C 176.841 176.841 176.165 0.676 RESID 7 (L): CA 54.618 54.618 52.943 1.675 RESID 7 (L): CB 41.585 41.585 45.397 -3.812 RESID 7 (L): H 8.361 8.361 7.897 0.464 RESID 8 (H): N 118.230 118.230 116.705 1.525 RESID 8 (H): HA 5.049 5.049 4.980 0.069 RESID 8 (H): C 173.507 173.507 174.286 -0.779 RESID 8 (H): CA 54.914 54.914 54.489 0.425 RESID 8 (H): CB 31.022 31.022 31.597 -0.575 RESID 8 (H): H 8.898 8.898 8.656 0.242 RESID 9 (K): N 124.021 124.021 126.508 -2.487 RESID 9 (K): HA 4.833 4.833 5.044 -0.211 RESID 9 (K): C 176.474 176.474 176.225 0.249 RESID 9 (K): CA 56.061 56.061 56.336 -0.275 RESID 9 (K): CB 34.632 34.632 33.229 1.403 RESID 9 (K): H 8.525 8.525 8.817 -0.292 RESID 10 (E): N 122.999 122.999 123.635 -0.636 RESID 10 (E): HA 5.096 5.096 4.913 0.183 RESID 10 (E): CA 53.325 53.325 53.662 -0.337 RESID 10 (E): CB 33.120 33.120 33.892 -0.772 RESID 10 (E): H 9.418 9.418 9.077 0.341 RESID 11 (P): HA 4.962 4.962 5.301 -0.339 RESID 11 (P): C 175.482 175.482 175.281 0.201 RESID 11 (P): CA 63.174 63.174 61.855 1.319 RESID 11 (P): CB 33.036 33.036 33.078 -0.042 RESID 12 (A): N 119.908 119.908 123.155 -3.247 RESID 12 (A): HA 5.054 5.054 5.721 -0.667 RESID 12 (A): C 175.561 175.561 175.472 0.089 RESID 12 (A): CA 51.587 51.587 50.646 0.941 RESID 12 (A): CB 24.660 24.660 23.142 1.518 RESID 12 (A): H 8.125 8.125 9.053 -0.928 RESID 13 (T): N 109.028 109.028 116.597 -7.569 RESID 13 (T): HA 4.752 4.752 4.734 0.018 RESID 13 (T): C 174.132 174.132 173.900 0.232 RESID 13 (T): CA 60.511 60.511 60.999 -0.488 RESID 13 (T): CB 71.499 71.499 71.683 -0.185 RESID 13 (T): H 8.109 8.109 8.622 -0.513 RESID 14 (L): N 125.279 125.279 129.179 -3.900 RESID 14 (L): HA 4.175 4.175 4.218 -0.043 RESID 14 (L): CA 56.759 56.759 56.013 0.746 RESID 14 (L): CB 43.000 43.000 41.576 1.424 RESID 14 (L): H 9.200 9.200 8.920 0.280 RESID 15 (I): N 125.098 125.098 127.450 -2.352 RESID 15 (I): HA 4.279 4.279 4.219 0.060 RESID 15 (I): C 175.938 175.938 175.634 0.304 RESID 15 (I): CA 64.070 64.070 62.850 1.220 RESID 15 (I): CB 38.936 38.936 39.633 -0.697 RESID 15 (I): H 8.455 8.455 8.987 -0.532 RESID 16 (K): N 114.598 114.598 119.068 -4.470 RESID 16 (K): HA 4.484 4.484 4.491 -0.007 RESID 16 (K): C 174.173 174.173 174.428 -0.255 RESID 16 (K): CA 56.453 56.453 55.913 0.540 RESID 16 (K): CB 35.764 35.764 36.171 -0.407 RESID 16 (K): H 8.113 8.113 8.178 -0.065 RESID 17 (A): N 129.739 129.739 129.867 -0.128 RESID 17 (A): HA 4.514 4.514 4.419 0.095 RESID 17 (A): C 175.715 175.715 176.381 -0.666 RESID 17 (A): CA 52.382 52.382 52.710 -0.328 RESID 17 (A): CB 18.396 18.396 19.181 -0.785 RESID 17 (A): H 9.518 9.518 8.879 0.639 RESID 18 (I): N 123.773 123.773 123.218 0.555 RESID 18 (I): HA 4.142 4.142 4.238 -0.096 RESID 18 (I): C 175.319 175.319 177.458 -2.139 RESID 18 (I): CA 63.271 63.271 63.800 -0.529 RESID 18 (I): CB 38.304 38.304 39.152 -0.848 RESID 18 (I): H 8.068 8.068 8.890 -0.822 RESID 19 (D): N 119.123 119.123 116.847 2.276 RESID 19 (D): HA 4.694 4.694 4.862 -0.168 RESID 19 (D): C 176.994 176.994 176.974 0.020 RESID 19 (D): CA 53.808 53.808 54.037 -0.229 RESID 19 (D): CB 39.792 39.792 43.339 -3.547 RESID 19 (D): H 8.355 8.355 8.267 0.088 RESID 20 (G): N 104.035 104.035 110.093 -6.058 RESID 20 (G): C 173.282 173.282 174.338 -1.056 RESID 20 (G): CA 47.507 47.507 45.884 1.623 RESID 20 (G): H 8.663 8.663 7.826 0.837 RESID 21 (D): N 110.701 110.701 126.630 -15.929 RESID 21 (D): HA 4.992 4.992 4.738 0.254 RESID 21 (D): C 174.957 174.957 174.437 0.520 RESID 21 (D): CA 51.485 51.485 53.689 -2.204 RESID 21 (D): CB 39.655 39.655 39.189 0.466 RESID 21 (D): H 7.874 7.874 8.051 -0.177 RESID 22 (T): N 115.354 115.354 112.251 3.103 RESID 22 (T): HA 5.674 5.674 5.198 0.476 RESID 22 (T): C 174.220 174.220 173.129 1.091 RESID 22 (T): CA 61.689 61.689 62.267 -0.578 RESID 22 (T): CB 70.238 70.238 70.221 0.017 RESID 22 (T): H 7.612 7.612 7.949 -0.337 RESID 23 (V): N 119.549 119.549 123.829 -4.280 RESID 23 (V): HA 4.677 4.677 4.659 0.018 RESID 23 (V): C 172.225 172.225 174.279 -2.054 RESID 23 (V): CA 60.054 60.054 61.653 -1.599 RESID 23 (V): CB 36.323 36.323 36.171 0.152 RESID 23 (V): H 9.062 9.062 9.293 -0.231 RESID 24 (K): N 127.206 127.206 126.770 0.436 RESID 24 (K): HA 5.466 5.466 5.267 0.199 RESID 24 (K): C 175.280 175.280 175.738 -0.458 RESID 24 (K): CA 55.910 55.910 55.990 -0.080 RESID 24 (K): CB 34.644 34.644 33.337 1.307 RESID 24 (K): H 9.493 9.493 9.185 0.308 RESID 25 (L): N 127.186 127.186 125.043 2.143 RESID 25 (L): HA 5.264 5.264 5.360 -0.096 RESID 25 (L): C 174.627 174.627 175.787 -1.160 RESID 25 (L): CA 53.127 53.127 52.819 0.308 RESID 25 (L): CB 45.613 45.613 46.029 -0.416 RESID 25 (L): H 9.437 9.437 9.559 -0.122 RESID 26 (M): N 122.117 122.117 122.156 -0.039 RESID 26 (M): HA 4.902 4.902 4.890 0.012 RESID 26 (M): C 175.255 175.255 174.533 0.722 RESID 26 (M): CA 54.677 54.677 55.020 -0.343 RESID 26 (M): CB 31.535 31.535 33.162 -1.627 RESID 26 (M): H 9.588 9.588 9.159 0.429 RESID 27 (Y): N 129.782 129.782 129.785 -0.003 RESID 27 (Y): HA 5.092 5.092 5.204 -0.112 RESID 27 (Y): C 173.942 173.942 175.192 -1.250 RESID 27 (Y): CA 56.815 56.815 56.583 0.232 RESID 27 (Y): CB 41.879 41.879 41.015 0.864 RESID 27 (Y): H 9.119 9.119 9.580 -0.461 RESID 28 (K): N 127.348 127.348 129.884 -2.536 RESID 28 (K): HA 3.635 3.635 3.764 -0.129 RESID 28 (K): C 177.023 177.023 175.803 1.220 RESID 28 (K): CA 57.440 57.440 56.406 1.034 RESID 28 (K): CB 29.652 29.652 30.576 -0.924 RESID 28 (K): H 9.333 9.333 9.326 0.007 RESID 29 (G): N 102.375 102.375 102.552 -0.177 RESID 29 (G): C 173.798 173.798 174.412 -0.614 RESID 29 (G): CA 45.520 45.520 44.948 0.572 RESID 29 (G): H 8.458 8.458 8.479 -0.021 RESID 30 (Q): N 118.999 118.999 119.067 -0.068 RESID 30 (Q): HA 5.084 5.084 4.797 0.287 RESID 30 (Q): CA 52.423 52.423 52.351 0.072 RESID 30 (Q): CB 31.475 31.475 31.132 0.343 RESID 30 (Q): H 7.855 7.855 8.163 -0.308 RESID 31 (P): HA 4.918 4.918 4.869 0.049 RESID 31 (P): C 177.349 177.349 175.994 1.355 RESID 31 (P): CA 62.618 62.618 62.935 -0.317 RESID 31 (P): CB 31.903 31.903 32.267 -0.364 RESID 32 (M): N 125.934 125.934 125.535 0.399 RESID 32 (M): HA 4.695 4.695 4.841 -0.146 RESID 32 (M): C 174.400 174.400 174.413 -0.013 RESID 32 (M): CA 55.951 55.951 55.027 0.924 RESID 32 (M): CB 37.053 37.053 37.781 -0.728 RESID 32 (M): H 9.616 9.616 9.370 0.246 RESID 33 (T): N 123.785 123.785 123.183 0.602 RESID 33 (T): HA 4.608 4.608 4.746 -0.138 RESID 33 (T): C 172.988 172.988 174.468 -1.480 RESID 33 (T): CA 63.782 63.782 63.200 0.582 RESID 33 (T): CB 68.472 68.472 67.938 0.534 RESID 33 (T): H 8.964 8.964 8.717 0.247 RESID 34 (F): N 125.608 125.608 128.447 -2.839 RESID 34 (F): HA 5.065 5.065 4.640 0.425 RESID 34 (F): C 173.983 173.983 175.371 -1.388 RESID 34 (F): CA 57.259 57.259 59.074 -1.815 RESID 34 (F): CB 42.491 42.491 40.267 2.224 RESID 34 (F): H 9.592 9.592 9.784 -0.193 RESID 35 (R): N 122.822 122.822 120.396 2.426 RESID 35 (R): HA 5.309 5.309 4.676 0.633 RESID 35 (R): C 175.314 175.314 174.887 0.427 RESID 35 (R): CA 52.407 52.407 54.010 -1.603 RESID 35 (R): CB 32.713 32.713 33.623 -0.910 RESID 35 (R): H 9.564 9.564 9.182 0.382 RESID 36 (L): N 122.916 122.916 127.400 -4.484 RESID 36 (L): HA 4.430 4.430 4.267 0.163 RESID 36 (L): CA 55.448 55.448 54.408 1.040 RESID 36 (L): CB 41.818 41.818 41.249 0.569 RESID 36 (L): H 8.405 8.405 8.944 -0.539 RESID 37 (L): N 124.886 124.886 126.386 -1.500 RESID 37 (L): HA 4.003 4.003 4.025 -0.022 RESID 37 (L): C 175.160 175.160 177.092 -1.932 RESID 37 (L): CA 55.710 55.710 56.237 -0.527 RESID 37 (L): CB 44.493 44.493 41.990 2.503 RESID 37 (L): H 7.790 7.790 7.553 0.237 RESID 38 (L): N 112.478 112.478 118.235 -5.757 RESID 38 (L): HA 4.207 4.207 4.063 0.144 RESID 38 (L): C 174.912 174.912 175.831 -0.919 RESID 38 (L): CA 57.024 57.024 55.751 1.273 RESID 38 (L): CB 40.696 40.696 39.720 0.976 RESID 38 (L): H 8.427 8.427 8.654 -0.227 RESID 39 (V): N 109.163 109.163 119.241 -10.078 RESID 39 (V): HA 5.233 5.233 4.681 0.552 RESID 39 (V): C 174.471 174.471 174.101 0.370 RESID 39 (V): CA 59.038 59.038 61.802 -2.764 RESID 39 (V): CB 35.158 35.158 36.272 -1.113 RESID 39 (V): H 7.051 7.051 7.359 -0.308 RESID 40 (D): N 123.141 123.141 126.769 -3.628 RESID 40 (D): HA 5.102 5.102 5.151 -0.049 RESID 40 (D): C 176.364 176.364 175.620 0.744 RESID 40 (D): CA 53.329 53.329 52.425 0.904 RESID 40 (D): CB 43.165 43.165 43.892 -0.727 RESID 40 (D): H 8.909 8.909 9.233 -0.324 RESID 41 (T): N 117.323 117.323 118.522 -1.199 RESID 41 (T): HA 4.826 4.826 4.982 -0.156 RESID 41 (T): CA 58.999 58.999 59.352 -0.353 RESID 41 (T): CB 68.107 68.107 68.958 -0.851 RESID 41 (T): H 8.137 8.137 7.953 0.184 RESID 42 (P): HA 4.463 4.463 4.509 -0.046 RESID 42 (P): CA 63.196 63.196 62.362 0.834 RESID 42 (P): CB 32.162 32.162 32.964 -0.802 RESID 43 (E): N 121.674 121.674 121.582 0.092 RESID 43 (E): HA 4.426 4.426 4.481 -0.055 RESID 43 (E): C 176.472 176.472 175.925 0.547 RESID 43 (E): CA 56.377 56.377 55.120 1.257 RESID 43 (E): CB 31.043 31.043 30.545 0.498 RESID 43 (E): H 8.511 8.511 8.467 0.044 RESID 44 (T): N 113.782 113.782 110.190 3.592 RESID 44 (T): HA 4.368 4.368 4.532 -0.164 RESID 44 (T): C 174.776 174.776 173.149 1.627 RESID 44 (T): CA 62.354 62.354 60.467 1.887 RESID 44 (T): CB 69.528 69.528 68.197 1.331 RESID 44 (T): H 8.400 8.400 8.211 0.189 RESID 45 (K): N 122.757 122.757 124.660 -1.903 RESID 45 (K): HA 4.407 4.407 4.618 -0.211 RESID 45 (K): C 176.159 176.159 175.683 0.476 RESID 45 (K): CA 56.301 56.301 54.055 2.246 RESID 45 (K): CB 32.948 32.948 34.568 -1.620 RESID 45 (K): H 8.266 8.266 7.678 0.588 RESID 46 (H): N 122.430 122.430 117.980 4.450 RESID 46 (H): HA 4.435 4.435 4.533 -0.098 RESID 46 (H): CA 56.026 56.026 55.955 0.071 RESID 46 (H): CB 33.392 33.392 29.718 3.674 RESID 46 (H): H 8.228 8.228 8.676 -0.448 RESID 47 (P): HA 4.391 4.391 4.692 -0.301 RESID 47 (P): CA 63.892 63.892 62.540 1.352 RESID 47 (P): CB 32.037 32.037 31.631 0.406 RESID 48 (K): N 120.187 120.187 123.671 -3.484 RESID 48 (K): HA 4.417 4.417 4.398 0.019 RESID 48 (K): C 176.783 176.783 174.933 1.850 RESID 48 (K): CA 56.710 56.710 56.955 -0.245 RESID 48 (K): CB 33.343 33.343 34.489 -1.146 RESID 48 (K): H 8.649 8.649 8.972 -0.323 RESID 49 (K): N 120.562 120.562 120.087 0.475 RESID 49 (K): HA 4.322 4.322 4.473 -0.151 RESID 49 (K): C 176.543 176.543 175.180 1.363 RESID 49 (K): CA 56.758 56.758 56.143 0.615 RESID 49 (K): CB 33.024 33.024 33.443 -0.419 RESID 49 (K): H 8.433 8.433 8.109 0.324 RESID 50 (G): N 110.519 110.519 112.760 -2.241 RESID 50 (G): C 173.447 173.447 174.291 -0.844 RESID 50 (G): CA 45.611 45.611 45.397 0.214 RESID 50 (G): H 8.484 8.484 9.409 -0.925 RESID 51 (V): N 118.969 118.969 117.191 1.778 RESID 51 (V): HA 4.219 4.219 3.662 0.557 RESID 51 (V): CA 62.334 62.334 62.557 -0.223 RESID 51 (V): CB 32.642 32.642 29.965 2.676 RESID 51 (V): H 7.978 7.978 8.952 -0.974 RESID 52 (E): N 124.443 124.443 121.879 2.564 RESID 52 (E): HA 4.312 4.312 4.118 0.194 RESID 52 (E): CA 56.608 56.608 57.304 -0.696 RESID 52 (E): CB 30.119 30.119 30.140 -0.021 RESID 52 (E): H 8.586 8.586 8.216 0.370 RESID 53 (K): HA 4.036 4.036 4.551 -0.515 RESID 53 (K): CA 58.086 58.086 55.919 2.167 RESID 53 (K): CB 32.539 32.539 30.042 2.497 RESID 54 (Y): HA 4.463 4.463 4.598 -0.135 RESID 54 (Y): C 176.377 176.377 176.391 -0.014 RESID 54 (Y): CA 61.025 61.025 58.572 2.453 RESID 54 (Y): CB 36.993 36.993 38.346 -1.353 RESID 55 (G): N 109.310 109.310 110.014 -0.704 RESID 55 (G): CA 48.664 48.664 47.482 1.182 RESID 55 (G): H 8.707 8.707 8.214 0.493 RESID 56 (P): HA 4.387 4.387 4.192 0.195 RESID 56 (P): CA 65.114 65.114 65.596 -0.482 RESID 56 (P): CB 31.784 31.784 31.338 0.446 RESID 57 (E): HA 4.196 4.196 4.217 -0.021 RESID 57 (E): C 179.340 179.340 178.554 0.786 RESID 57 (E): CA 59.930 59.930 59.222 0.708 RESID 57 (E): CB 28.969 28.969 29.215 -0.246 RESID 58 (A): N 124.556 124.556 123.529 1.027 RESID 58 (A): HA 4.220 4.220 4.072 0.148 RESID 58 (A): C 178.846 178.846 179.604 -0.758 RESID 58 (A): CA 55.841 55.841 55.533 0.308 RESID 58 (A): CB 18.220 18.220 18.320 -0.101 RESID 58 (A): H 8.871 8.871 8.521 0.350 RESID 59 (S): N 111.761 111.761 114.932 -3.171 RESID 59 (S): HA 3.785 3.785 4.167 -0.382 RESID 59 (S): C 174.150 174.150 176.416 -2.266 RESID 59 (S): CA 61.932 61.932 62.211 -0.279 RESID 59 (S): CB 62.774 62.774 63.119 -0.345 RESID 59 (S): H 8.213 8.213 8.560 -0.347 RESID 60 (A): N 122.832 122.832 123.160 -0.328 RESID 60 (A): HA 4.103 4.103 4.255 -0.152 RESID 60 (A): C 179.191 179.191 179.513 -0.322 RESID 60 (A): CA 55.009 55.009 54.590 0.419 RESID 60 (A): CB 18.317 18.317 18.243 0.074 RESID 60 (A): H 8.210 8.210 7.938 0.272 RESID 61 (F): N 121.669 121.669 120.173 1.496 RESID 61 (F): HA 4.077 4.077 4.294 -0.217 RESID 61 (F): C 178.125 178.125 177.123 1.002 RESID 61 (F): CA 61.852 61.852 61.885 -0.032 RESID 61 (F): CB 39.877 39.877 39.793 0.084 RESID 61 (F): H 8.295 8.295 8.734 -0.439 RESID 62 (T): N 120.225 120.225 116.942 3.283 RESID 62 (T): HA 3.599 3.599 3.810 -0.211 RESID 62 (T): C 174.238 174.238 176.312 -2.074 RESID 62 (T): CA 67.533 67.533 67.425 0.108 RESID 62 (T): CB 68.254 68.254 68.739 -0.485 RESID 62 (T): H 8.681 8.681 8.880 -0.199 RESID 63 (K): N 119.884 119.884 121.477 -1.593 RESID 63 (K): HA 3.605 3.605 3.933 -0.328 RESID 63 (K): C 173.665 173.665 178.535 -4.870 RESID 63 (K): CA 60.215 60.215 59.684 0.532 RESID 63 (K): CB 33.192 33.192 32.520 0.672 RESID 63 (K): H 7.858 7.858 8.384 -0.526 RESID 64 (K): N 117.227 117.227 120.548 -3.321 RESID 64 (K): HA 3.997 3.997 4.024 -0.027 RESID 64 (K): C 178.880 178.880 179.028 -0.148 RESID 64 (K): CA 59.289 59.289 58.693 0.596 RESID 64 (K): CB 31.934 31.934 31.495 0.439 RESID 64 (K): H 7.942 7.942 7.927 0.015 RESID 65 (M): N 116.143 116.143 118.191 -2.048 RESID 65 (M): HA 3.949 3.949 4.059 -0.110 RESID 65 (M): C 179.224 179.224 178.584 0.640 RESID 65 (M): CA 59.703 59.703 58.977 0.726 RESID 65 (M): CB 32.393 32.393 32.383 0.010 RESID 65 (M): H 7.732 7.732 8.250 -0.518 RESID 66 (V): N 107.852 107.852 115.348 -7.496 RESID 66 (V): HA 4.180 4.180 3.865 0.315 RESID 66 (V): C 177.615 177.615 177.187 0.428 RESID 66 (V): CA 64.193 64.193 65.144 -0.951 RESID 66 (V): CB 31.407 31.407 30.533 0.874 RESID 66 (V): H 8.213 8.213 8.076 0.137 RESID 67 (E): N 120.866 120.866 119.355 1.511 RESID 67 (E): HA 3.992 3.992 4.089 -0.097 RESID 67 (E): C 178.043 178.043 178.332 -0.289 RESID 67 (E): CA 59.161 59.161 58.919 0.242 RESID 67 (E): CB 29.211 29.211 29.894 -0.683 RESID 67 (E): H 8.733 8.733 8.052 0.681 RESID 68 (N): N 113.484 113.484 116.659 -3.175 RESID 68 (N): HA 4.724 4.724 4.611 0.113 RESID 68 (N): C 174.582 174.582 175.176 -0.594 RESID 68 (N): CA 53.285 53.285 54.084 -0.799 RESID 68 (N): CB 39.041 39.041 39.373 -0.332 RESID 68 (N): H 7.391 7.391 8.061 -0.670 RESID 69 (A): N 121.224 121.224 121.705 -0.481 RESID 69 (A): HA 4.561 4.561 4.400 0.161 RESID 69 (A): C 177.905 177.905 176.683 1.222 RESID 69 (A): CA 51.384 51.384 52.196 -0.812 RESID 69 (A): CB 19.518 19.518 19.255 0.263 RESID 69 (A): H 6.741 6.741 7.710 -0.969 RESID 70 (K): N 125.468 125.468 122.464 3.004 RESID 70 (K): HA 4.425 4.425 4.302 0.123 RESID 70 (K): C 177.885 177.885 176.537 1.348 RESID 70 (K): CA 57.736 57.736 56.581 1.155 RESID 70 (K): CB 32.103 32.103 32.966 -0.863 RESID 70 (K): H 10.156 10.156 8.388 1.768 RESID 71 (K): N 121.387 121.387 121.545 -0.158 RESID 71 (K): HA 4.699 4.699 4.492 0.207 RESID 71 (K): C 174.843 174.843 174.350 0.493 RESID 71 (K): CA 55.486 55.486 55.711 -0.225 RESID 71 (K): CB 35.422 35.422 32.758 2.664 RESID 71 (K): H 8.944 8.944 7.896 1.048 RESID 72 (I): N 128.915 128.915 127.862 1.053 RESID 72 (I): HA 5.313 5.313 4.940 0.373 RESID 72 (I): C 175.493 175.493 174.933 0.560 RESID 72 (I): CA 58.582 58.582 60.713 -2.131 RESID 72 (I): CB 38.374 38.374 38.248 0.126 RESID 72 (I): H 8.976 8.976 8.632 0.344 RESID 73 (E): N 123.163 123.163 127.615 -4.452 RESID 73 (E): HA 5.306 5.306 5.480 -0.174 RESID 73 (E): C 175.062 175.062 176.017 -0.955 RESID 73 (E): CA 53.777 53.777 54.516 -0.739 RESID 73 (E): CB 36.075 36.075 33.253 2.822 RESID 73 (E): H 8.806 8.806 9.095 -0.289 RESID 74 (V): N 117.264 117.264 113.563 3.701 RESID 74 (V): HA 4.718 4.718 5.303 -0.585 RESID 74 (V): C 174.391 174.391 174.092 0.299 RESID 74 (V): CA 59.644 59.644 58.987 0.657 RESID 74 (V): CB 34.785 34.785 36.129 -1.343 RESID 74 (V): H 9.590 9.590 9.103 0.487 RESID 75 (E): N 126.484 126.484 120.662 5.822 RESID 75 (E): HA 5.177 5.177 5.349 -0.172 RESID 75 (E): C 175.683 175.683 175.334 0.349 RESID 75 (E): CA 54.615 54.615 55.015 -0.400 RESID 75 (E): CB 35.765 35.765 33.814 1.951 RESID 75 (E): H 8.882 8.882 8.773 0.109 RESID 76 (F): N 126.660 126.660 125.885 0.775 RESID 76 (F): HA 4.800 4.800 4.663 0.137 RESID 76 (F): C 175.457 175.457 176.227 -0.770 RESID 76 (F): CA 59.519 59.519 59.584 -0.065 RESID 76 (F): CB 40.069 40.069 39.649 0.420 RESID 76 (F): H 8.904 8.904 8.217 0.687 RESID 77 (D): N 123.426 123.426 123.366 0.060 RESID 77 (D): HA 5.321 5.321 4.757 0.564 RESID 77 (D): C 177.183 177.183 176.775 0.408 RESID 77 (D): CA 51.645 51.645 54.246 -2.601 RESID 77 (D): CB 43.610 43.610 42.076 1.534 RESID 77 (D): H 9.452 9.452 8.826 0.626 RESID 78 (K): N 118.829 118.829 116.980 1.849 RESID 78 (K): HA 4.396 4.396 4.539 -0.143 RESID 78 (K): C 177.349 177.349 177.536 -0.187 RESID 78 (K): CA 57.229 57.229 57.019 0.210 RESID 78 (K): CB 33.329 33.329 32.674 0.655 RESID 78 (K): H 10.569 10.569 8.195 2.374 RESID 79 (G): N 111.632 111.632 108.828 2.804 RESID 79 (G): C 173.794 173.794 174.204 -0.410 RESID 79 (G): CA 44.804 44.804 45.651 -0.847 RESID 79 (G): H 8.216 8.216 8.779 -0.563 RESID 80 (Q): N 122.926 122.926 116.287 6.639 RESID 80 (Q): HA 4.252 4.252 4.500 -0.248 RESID 80 (Q): CA 57.123 57.123 54.380 2.744 RESID 80 (Q): CB 29.650 29.650 31.514 -1.864 RESID 80 (Q): H 8.337 8.337 8.861 -0.524 RESID 81 (R): N 123.309 123.309 116.681 6.628 RESID 81 (R): HA 4.645 4.645 5.015 -0.370 RESID 81 (R): C 176.084 176.084 175.325 0.759 RESID 81 (R): CA 58.345 58.345 55.779 2.566 RESID 81 (R): CB 32.240 32.240 32.943 -0.703 RESID 81 (R): H 8.713 8.713 8.472 0.241 RESID 82 (T): N 106.055 106.055 109.544 -3.489 RESID 82 (T): HA 5.592 5.592 5.239 0.353 RESID 82 (T): C 174.910 174.910 173.055 1.855 RESID 82 (T): CA 58.166 58.166 60.364 -2.198 RESID 82 (T): CB 72.469 72.469 72.316 0.153 RESID 82 (T): H 7.335 7.335 7.367 -0.032 RESID 83 (D): N 120.787 120.787 124.900 -4.113 RESID 83 (D): HA 4.640 4.640 5.130 -0.489 RESID 83 (D): C 178.627 178.627 177.679 0.948 RESID 83 (D): CA 51.933 51.933 53.561 -1.628 RESID 83 (D): CB 41.885 41.885 42.633 -0.748 RESID 83 (D): H 8.655 8.655 9.104 -0.449 RESID 84 (K): N 116.701 116.701 121.565 -4.864 RESID 84 (K): HA 4.116 4.116 3.770 0.346 RESID 84 (K): C 176.494 176.494 176.860 -0.366 RESID 84 (K): CA 58.187 58.187 59.458 -1.271 RESID 84 (K): CB 31.678 31.678 32.136 -0.458 RESID 84 (K): H 8.257 8.257 8.730 -0.473 RESID 85 (Y): N 118.715 118.715 115.672 3.043 RESID 85 (Y): HA 4.656 4.656 4.637 0.019 RESID 85 (Y): C 176.176 176.176 175.373 0.803 RESID 85 (Y): CA 56.990 56.990 57.344 -0.354 RESID 85 (Y): CB 38.101 38.101 37.414 0.687 RESID 85 (Y): H 7.976 7.976 7.712 0.264 RESID 86 (G): N 108.266 108.266 108.332 -0.066 RESID 86 (G): C 174.574 174.574 174.309 0.265 RESID 86 (G): CA 45.403 45.403 45.143 0.260 RESID 86 (G): H 8.144 8.144 8.153 -0.009 RESID 87 (R): N 121.307 121.307 118.264 3.043 RESID 87 (R): HA 4.464 4.464 4.470 -0.006 RESID 87 (R): CA 55.764 55.764 54.310 1.454 RESID 87 (R): CB 29.865 29.865 30.864 -0.999 RESID 87 (R): H 8.556 8.556 7.828 0.728 RESID 88 (G): N 108.424 108.424 109.342 -0.918 RESID 88 (G): C 171.877 171.877 172.806 -0.929 RESID 88 (G): CA 45.183 45.183 44.508 0.675 RESID 88 (G): H 8.742 8.742 8.788 -0.046 RESID 89 (L): N 125.655 125.655 129.132 -3.477 RESID 89 (L): HA 5.125 5.125 4.601 0.524 RESID 89 (L): C 174.896 174.896 174.766 0.130 RESID 89 (L): CA 52.929 52.929 54.056 -1.127 RESID 89 (L): CB 42.254 42.254 41.924 0.330 RESID 89 (L): H 8.375 8.375 8.389 -0.014 RESID 90 (A): N 120.586 120.586 127.948 -7.362 RESID 90 (A): HA 4.879 4.879 4.777 0.102 RESID 90 (A): CA 50.676 50.676 51.386 -0.710 RESID 90 (A): CB 24.088 24.088 21.171 2.917 RESID 90 (A): H 7.650 7.650 7.596 0.054 RESID 91 (Y): N 122.541 122.541 118.560 3.981 RESID 91 (Y): HA 4.625 4.625 4.362 0.263 RESID 91 (Y): CA 57.220 57.220 59.266 -2.046 RESID 91 (Y): CB 37.680 37.680 40.270 -2.590 RESID 91 (Y): H 9.041 9.041 8.630 0.411 RESID 92 (I): N 122.322 122.322 123.069 -0.747 RESID 92 (I): HA 4.982 4.982 4.622 0.360 RESID 92 (I): CA 58.673 58.673 59.257 -0.584 RESID 92 (I): CB 39.076 39.076 41.145 -2.069 RESID 92 (I): H 7.964 7.964 8.615 -0.651 RESID 93 (Y): N 126.246 126.246 128.334 -2.088 RESID 93 (Y): HA 5.128 5.128 5.215 -0.087 RESID 93 (Y): C 174.031 174.031 174.040 -0.009 RESID 93 (Y): CA 56.366 56.366 55.573 0.793 RESID 93 (Y): CB 41.485 41.485 41.467 0.018 RESID 93 (Y): H 9.580 9.580 9.279 0.301 RESID 94 (A): N 125.768 125.768 126.105 -0.337 RESID 94 (A): HA 5.014 5.014 4.834 0.180 RESID 94 (A): C 175.800 175.800 177.235 -1.435 RESID 94 (A): CA 49.864 49.864 50.265 -0.401 RESID 94 (A): CB 21.065 21.065 19.702 1.363 RESID 94 (A): H 9.331 9.331 9.229 0.102 RESID 95 (D): N 127.351 127.351 124.183 3.168 RESID 95 (D): HA 4.454 4.454 4.256 0.198 RESID 95 (D): C 176.241 176.241 176.507 -0.266 RESID 95 (D): CA 56.444 56.444 55.865 0.579 RESID 95 (D): CB 39.527 39.527 40.844 -1.317 RESID 95 (D): H 9.754 9.754 9.539 0.215 RESID 96 (G): N 103.093 103.093 103.477 -0.384 RESID 96 (G): C 173.943 173.943 174.037 -0.094 RESID 96 (G): CA 45.420 45.420 44.906 0.514 RESID 96 (G): H 9.375 9.375 8.036 1.339 RESID 97 (K): N 121.466 121.466 122.530 -1.064 RESID 97 (K): HA 4.656 4.656 4.562 0.094 RESID 97 (K): C 176.030 176.030 176.416 -0.386 RESID 97 (K): CA 54.308 54.308 54.478 -0.170 RESID 97 (K): CB 33.006 33.006 32.636 0.370 RESID 97 (K): H 7.903 7.903 8.164 -0.261 RESID 98 (M): N 126.854 126.854 127.465 -0.611 RESID 98 (M): HA 3.904 3.904 4.627 -0.723 RESID 98 (M): C 177.607 177.607 177.077 0.530 RESID 98 (M): CA 56.169 56.169 56.340 -0.171 RESID 98 (M): CB 34.313 34.313 32.757 1.556 RESID 98 (M): H 9.388 9.388 9.250 0.138 RESID 99 (V): N 135.714 135.714 128.299 7.415 RESID 99 (V): HA 3.767 3.767 3.736 0.031 RESID 99 (V): C 177.330 177.330 177.513 -0.183 RESID 99 (V): CA 65.802 65.802 66.017 -0.215 RESID 99 (V): CB 32.399 32.399 31.100 1.299 RESID 99 (V): H 10.155 10.155 8.914 1.241 RESID 100 (N): N 108.650 108.650 118.432 -9.782 RESID 100 (N): HA 4.104 4.104 4.255 -0.151 RESID 100 (N): C 174.261 174.261 176.976 -2.715 RESID 100 (N): CA 56.866 56.866 57.595 -0.729 RESID 100 (N): CB 34.997 34.997 37.644 -2.647 RESID 100 (N): H 9.728 9.728 7.770 1.958 RESID 101 (E): N 113.125 113.125 121.076 -7.951 RESID 101 (E): HA 3.673 3.673 3.939 -0.266 RESID 101 (E): C 176.245 176.245 178.178 -1.933 RESID 101 (E): CA 59.006 59.006 59.653 -0.647 RESID 101 (E): CB 31.192 31.192 29.673 1.519 RESID 101 (E): H 6.161 6.161 8.234 -2.073 RESID 102 (A): N 122.433 122.433 122.325 0.108 RESID 102 (A): HA 4.197 4.197 4.086 0.111 RESID 102 (A): C 179.545 179.545 180.088 -0.543 RESID 102 (A): CA 55.275 55.275 55.284 -0.009 RESID 102 (A): CB 18.324 18.324 18.489 -0.165 RESID 102 (A): H 7.894 7.894 8.516 -0.622 RESID 103 (L): N 116.682 116.682 119.166 -2.484 RESID 103 (L): HA 3.349 3.349 4.019 -0.670 RESID 103 (L): C 178.733 178.733 178.998 -0.265 RESID 103 (L): CA 58.063 58.063 57.837 0.226 RESID 103 (L): CB 44.934 44.934 41.250 3.684 RESID 103 (L): H 8.192 8.192 8.354 -0.162 RESID 104 (V): N 116.622 116.622 118.937 -2.315 RESID 104 (V): HA 3.909 3.909 4.024 -0.115 RESID 104 (V): C 180.472 180.472 177.756 2.716 RESID 104 (V): CA 65.112 65.112 64.600 0.512 RESID 104 (V): CB 32.043 32.043 31.797 0.246 RESID 104 (V): H 6.893 6.893 8.479 -1.586 RESID 105 (R): N 122.916 122.916 119.318 3.598 RESID 105 (R): HA 4.223 4.223 4.538 -0.315 RESID 105 (R): C 175.960 175.960 177.742 -1.782 RESID 105 (R): CA 57.067 57.067 56.988 0.079 RESID 105 (R): CB 28.562 28.562 30.078 -1.516 RESID 105 (R): H 9.198 9.198 8.044 1.154 RESID 106 (Q): N 112.792 112.792 115.327 -2.535 RESID 106 (Q): HA 4.359 4.359 4.206 0.153 RESID 106 (Q): C 175.821 175.821 176.057 -0.236 RESID 106 (Q): CA 53.859 53.859 55.310 -1.451 RESID 106 (Q): CB 28.332 28.332 28.983 -0.651 RESID 106 (Q): H 7.259 7.259 7.859 -0.600 RESID 107 (G): N 107.032 107.032 106.504 0.528 RESID 107 (G): C 172.693 172.693 174.553 -1.860 RESID 107 (G): CA 46.492 46.492 45.948 0.544 RESID 107 (G): H 8.184 8.184 7.508 0.676 RESID 108 (L): N 115.000 115.000 118.600 -3.600 RESID 108 (L): HA 4.381 4.381 4.588 -0.207 RESID 108 (L): C 173.014 173.014 174.803 -1.789 RESID 108 (L): CA 53.389 53.389 53.264 0.125 RESID 108 (L): CB 43.274 43.274 40.489 2.785 RESID 108 (L): H 7.750 7.750 8.181 -0.431 RESID 109 (A): N 113.642 113.642 119.348 -5.706 RESID 109 (A): HA 4.442 4.442 4.850 -0.408 RESID 109 (A): C 174.879 174.879 174.994 -0.115 RESID 109 (A): CA 50.538 50.538 51.458 -0.920 RESID 109 (A): CB 24.271 24.271 21.809 2.462 RESID 109 (A): H 7.114 7.114 7.283 -0.169 RESID 110 (K): N 118.413 118.413 118.128 0.285 RESID 110 (K): HA 5.136 5.136 4.980 0.156 RESID 110 (K): C 175.704 175.704 175.231 0.473 RESID 110 (K): CA 54.232 54.232 54.447 -0.215 RESID 110 (K): CB 35.382 35.382 36.188 -0.806 RESID 110 (K): H 8.187 8.187 8.450 -0.263 RESID 111 (V): N 122.160 122.160 123.074 -0.914 RESID 111 (V): HA 4.614 4.614 4.377 0.237 RESID 111 (V): C 176.573 176.573 175.191 1.382 RESID 111 (V): CA 63.109 63.109 61.921 1.188 RESID 111 (V): CB 31.406 31.406 32.117 -0.711 RESID 111 (V): H 9.031 9.031 9.022 0.009 RESID 112 (A): N 131.550 131.550 132.246 -0.696 RESID 112 (A): HA 4.476 4.476 4.581 -0.105 RESID 112 (A): C 175.102 175.102 175.194 -0.092 RESID 112 (A): CA 51.320 51.320 51.324 -0.004 RESID 112 (A): CB 21.735 21.735 21.636 0.100 RESID 112 (A): H 7.809 7.809 8.350 -0.541 RESID 113 (Y): N 121.894 121.894 118.544 3.350 RESID 113 (Y): HA 4.651 4.651 4.706 -0.055 RESID 113 (Y): C 174.863 174.863 175.391 -0.528 RESID 113 (Y): CA 56.660 56.660 56.167 0.493 RESID 113 (Y): CB 37.563 37.563 39.972 -2.409 RESID 113 (Y): H 8.492 8.492 8.236 0.256 RESID 114 (V): N 123.672 123.672 125.591 -1.919 RESID 114 (V): HA 3.930 3.930 3.949 -0.019 RESID 114 (V): CA 62.703 62.703 62.984 -0.281 RESID 114 (V): CB 33.495 33.495 32.693 0.802 RESID 114 (V): H 7.800 7.800 8.475 -0.675 RESID 115 (Y): N 123.223 123.223 116.328 6.895 RESID 115 (Y): HA 4.673 4.673 4.523 0.150 RESID 115 (Y): C 175.451 175.451 174.007 1.444 RESID 115 (Y): CA 56.944 56.944 56.483 0.460 RESID 115 (Y): CB 39.484 39.484 42.310 -2.826 RESID 115 (Y): H 8.378 8.378 7.849 0.529 RESID 116 (K): N 124.234 124.234 123.092 1.142 RESID 116 (K): HA 3.968 3.968 3.945 0.023 RESID 116 (K): CA 57.835 57.835 57.005 0.830 RESID 116 (K): CB 31.949 31.949 31.323 0.625 RESID 116 (K): H 8.578 8.578 8.663 -0.085 RESID 117 (G): N 110.680 110.680 115.135 -4.455 RESID 117 (G): C 174.002 174.002 174.296 -0.294 RESID 117 (G): CA 45.400 45.400 45.291 0.109 RESID 117 (G): H 8.603 8.603 8.312 0.291 RESID 118 (N): N 120.803 120.803 124.824 -4.021 RESID 118 (N): HA 5.258 5.258 5.023 0.235 RESID 118 (N): C 174.128 174.128 173.709 0.419 RESID 118 (N): CA 51.406 51.406 52.352 -0.946 RESID 118 (N): CB 38.360 38.360 37.676 0.684 RESID 118 (N): H 8.020 8.020 8.534 -0.514 RESID 119 (N): N 116.575 116.575 117.223 -0.648 RESID 119 (N): HA 4.964 4.964 4.914 0.050 RESID 119 (N): C 178.301 178.301 176.035 2.266 RESID 119 (N): CA 51.963 51.963 53.510 -1.547 RESID 119 (N): CB 39.192 39.192 39.565 -0.373 RESID 119 (N): H 7.791 7.791 8.119 -0.328 RESID 120 (T): N 123.638 123.638 116.894 6.744 RESID 120 (T): HA 3.881 3.881 4.090 -0.209 RESID 120 (T): C 177.331 177.331 174.909 2.422 RESID 120 (T): CA 69.069 69.069 65.606 3.463 RESID 120 (T): CB 66.798 66.798 68.434 -1.636 RESID 120 (T): H 10.486 10.486 8.667 1.819 RESID 121 (H): N 112.406 112.406 117.857 -5.451 RESID 121 (H): HA 5.501 5.501 4.816 0.685 RESID 121 (H): C 174.720 174.720 174.935 -0.215 RESID 121 (H): CA 53.301 53.301 54.947 -1.647 RESID 121 (H): CB 28.956 28.956 30.694 -1.738 RESID 121 (H): H 6.954 6.954 7.822 -0.868 RESID 122 (E): N 120.570 120.570 122.373 -1.803 RESID 122 (E): HA 3.792 3.792 3.909 -0.117 RESID 122 (E): C 177.526 177.526 177.940 -0.414 RESID 122 (E): CA 61.439 61.439 60.259 1.180 RESID 122 (E): CB 29.788 29.788 29.709 0.079 RESID 122 (E): H 7.550 7.550 8.342 -0.792 RESID 123 (Q): N 117.758 117.758 117.349 0.409 RESID 123 (Q): HA 4.046 4.046 4.048 -0.002 RESID 123 (Q): C 178.659 178.659 178.200 0.459 RESID 123 (Q): CA 59.688 59.688 58.548 1.140 RESID 123 (Q): CB 27.381 27.381 27.673 -0.292 RESID 123 (Q): H 8.932 8.932 8.498 0.434 RESID 124 (L): N 121.592 121.592 121.292 0.300 RESID 124 (L): HA 4.120 4.120 4.134 -0.014 RESID 124 (L): C 179.882 179.882 178.841 1.041 RESID 124 (L): CA 58.247 58.247 57.687 0.560 RESID 124 (L): CB 42.317 42.317 41.928 0.389 RESID 124 (L): H 7.862 7.862 7.650 0.212 RESID 125 (L): N 120.617 120.617 119.989 0.628 RESID 125 (L): HA 4.107 4.107 3.983 0.124 RESID 125 (L): C 178.796 178.796 178.853 -0.057 RESID 125 (L): CA 58.599 58.599 58.835 -0.236 RESID 125 (L): CB 40.975 40.975 41.631 -0.656 RESID 125 (L): H 7.940 7.940 8.077 -0.137 RESID 126 (R): N 119.859 119.859 119.629 0.230 RESID 126 (R): HA 4.112 4.112 4.024 0.088 RESID 126 (R): C 179.839 179.839 178.480 1.359 RESID 126 (R): CA 60.004 60.004 58.671 1.333 RESID 126 (R): CB 29.205 29.205 29.032 0.173 RESID 126 (R): H 9.028 9.028 8.844 0.184 RESID 127 (K): N 122.164 122.164 120.505 1.659 RESID 127 (K): HA 4.170 4.170 4.095 0.075 RESID 127 (K): CA 59.695 59.695 58.567 1.128 RESID 127 (K): CB 32.015 32.015 32.114 -0.099 RESID 127 (K): H 8.191 8.191 8.246 -0.055 RESID 128 (A): N 123.083 123.083 122.014 1.069 RESID 128 (A): HA 4.284 4.284 4.016 0.268 RESID 128 (A): CA 55.044 55.044 55.326 -0.282 RESID 128 (A): CB 17.778 17.778 18.247 -0.469 RESID 128 (A): H 7.439 7.439 8.207 -0.768 RESID 129 (E): N 120.999 120.999 120.589 0.410 RESID 129 (E): HA 3.922 3.922 4.153 -0.231 RESID 129 (E): C 177.565 177.565 178.584 -1.019 RESID 129 (E): CA 59.139 59.139 59.366 -0.227 RESID 129 (E): CB 31.269 31.269 29.680 1.589 RESID 129 (E): H 8.414 8.414 8.582 -0.168 RESID 130 (A): N 119.599 119.599 121.312 -1.713 RESID 130 (A): HA 3.899 3.899 3.709 0.190 RESID 130 (A): C 181.135 181.135 179.495 1.640 RESID 130 (A): CA 54.863 54.863 55.101 -0.238 RESID 130 (A): CB 17.769 17.769 17.996 -0.227 RESID 130 (A): H 8.060 8.060 8.293 -0.233 RESID 131 (Q): N 118.451 118.451 119.194 -0.743 RESID 131 (Q): HA 4.034 4.034 4.015 0.019 RESID 131 (Q): C 177.391 177.391 178.109 -0.718 RESID 131 (Q): CA 58.663 58.663 58.783 -0.121 RESID 131 (Q): CB 28.102 28.102 28.633 -0.531 RESID 131 (Q): H 7.599 7.599 8.300 -0.701 RESID 132 (A): N 123.095 123.095 122.241 0.854 RESID 132 (A): HA 3.984 3.984 4.089 -0.105 RESID 132 (A): C 179.611 179.611 179.583 0.028 RESID 132 (A): CA 55.764 55.764 55.116 0.648 RESID 132 (A): CB 18.557 18.557 18.393 0.164 RESID 132 (A): H 8.031 8.031 8.313 -0.282 RESID 133 (K): N 117.258 117.258 118.454 -1.196 RESID 133 (K): HA 3.461 3.461 3.632 -0.171 RESID 133 (K): C 180.894 180.894 179.252 1.642 RESID 133 (K): CA 59.571 59.571 59.373 0.198 RESID 133 (K): CB 32.423 32.423 32.121 0.302 RESID 133 (K): H 8.226 8.226 7.904 0.322 RESID 134 (K): N 122.279 122.279 118.035 4.244 RESID 134 (K): HA 4.009 4.009 3.975 0.034 RESID 134 (K): C 178.729 178.729 178.986 -0.257 RESID 134 (K): CA 59.212 59.212 59.127 0.085 RESID 134 (K): CB 32.087 32.087 31.956 0.131 RESID 134 (K): H 7.817 7.817 8.135 -0.318 RESID 135 (E): N 116.338 116.338 117.787 -1.449 RESID 135 (E): HA 4.091 4.091 4.192 -0.101 RESID 135 (E): C 174.666 174.666 177.074 -2.408 RESID 135 (E): CA 56.560 56.560 57.041 -0.481 RESID 135 (E): CB 29.941 29.941 29.753 0.188 RESID 135 (E): H 7.657 7.657 7.959 -0.302 RESID 136 (K): N 116.887 116.887 117.423 -0.536 RESID 136 (K): HA 3.600 3.600 4.113 -0.513 RESID 136 (K): C 175.151 175.151 175.644 -0.493 RESID 136 (K): CA 56.863 56.863 56.800 0.063 RESID 136 (K): CB 29.098 29.098 29.838 -0.740 RESID 136 (K): H 7.885 7.885 7.999 -0.114 RESID 137 (L): N 117.258 117.258 119.335 -2.077 RESID 137 (L): HA 4.229 4.229 4.327 -0.098 RESID 137 (L): C 178.664 178.664 177.991 0.673 RESID 137 (L): CA 55.100 55.100 54.085 1.015 RESID 137 (L): CB 44.142 44.142 42.995 1.147 RESID 137 (L): H 7.722 7.722 8.397 -0.675 RESID 138 (N): N 119.244 119.244 118.035 1.209 RESID 138 (N): HA 3.985 3.985 4.162 -0.177 RESID 138 (N): C 176.547 176.547 177.337 -0.790 RESID 138 (N): CA 56.458 56.458 56.143 0.315 RESID 138 (N): CB 38.752 38.752 37.782 0.970 RESID 138 (N): H 9.144 9.144 8.756 0.388 RESID 139 (I): N 124.011 124.011 113.606 10.405 RESID 139 (I): HA 3.368 3.368 3.455 -0.087 RESID 139 (I): C 175.472 175.472 176.741 -1.269 RESID 139 (I): CA 65.649 65.649 62.958 2.691 RESID 139 (I): CB 37.186 37.186 36.820 0.366 RESID 139 (I): H 8.423 8.423 6.867 1.556 RESID 140 (W): N 119.723 119.723 118.961 0.762 RESID 140 (W): HA 4.932 4.932 4.718 0.214 RESID 140 (W): C 176.277 176.277 176.571 -0.294 RESID 140 (W): CA 55.044 55.044 56.084 -1.040 RESID 140 (W): CB 29.976 29.976 29.891 0.085 RESID 140 (W): H 7.839 7.839 6.885 0.954 RESID 141 (S): N 116.042 116.042 114.168 1.874 RESID 141 (S): HA 4.288 4.288 4.678 -0.390 RESID 141 (S): C 175.270 175.270 173.785 1.485 RESID 141 (S): CA 59.847 59.847 57.563 2.284 RESID 141 (S): CB 64.422 64.422 62.913 1.509 RESID 141 (S): H 8.099 8.099 7.565 0.534 RESID 142 (E): N 121.141 121.141 118.361 2.780 RESID 142 (E): HA 4.488 4.488 4.627 -0.139 RESID 142 (E): C 176.249 176.249 175.056 1.193 RESID 142 (E): CA 56.047 56.047 54.820 1.227 RESID 142 (E): CB 30.264 30.264 31.886 -1.622 RESID 142 (E): H 7.900 7.900 7.265 0.635 RESID 143 (D): N 121.032 121.032 117.374 3.658 RESID 143 (D): HA 4.673 4.673 4.579 0.094 RESID 143 (D): C 176.103 176.103 176.459 -0.356 RESID 143 (D): CA 54.669 54.669 54.223 0.446 RESID 143 (D): CB 41.044 41.044 39.901 1.143 RESID 143 (D): H 8.360 8.360 8.841 -0.481 RESID 144 (N): N 119.258 119.258 117.235 2.023 RESID 144 (N): HA 4.821 4.821 4.607 0.214 RESID 144 (N): C 175.291 175.291 175.752 -0.461 RESID 144 (N): CA 53.239 53.239 54.691 -1.452 RESID 144 (N): CB 39.067 39.067 38.228 0.839 RESID 144 (N): H 8.392 8.392 7.521 0.871 RESID 145 (A): N 123.960 123.960 122.579 1.381 RESID 145 (A): HA 4.358 4.358 4.470 -0.112 RESID 145 (A): C 177.736 177.736 177.354 0.382 RESID 145 (A): CA 53.042 53.042 53.813 -0.771 RESID 145 (A): CB 19.247 19.247 19.773 -0.526 RESID 145 (A): H 8.252 8.252 7.617 0.635 RESID 146 (D): N 118.807 118.807 114.242 4.565 RESID 146 (D): HA 4.710 4.710 4.404 0.306 RESID 146 (D): C 176.455 176.455 175.656 0.799 RESID 146 (D): CA 54.246 54.246 54.852 -0.606 RESID 146 (D): CB 41.036 41.036 39.982 1.054 RESID 146 (D): H 8.347 8.347 8.522 -0.175 RESID 147 (S): N 115.948 115.948 111.634 4.314 RESID 147 (S): HA 4.504 4.504 4.458 0.046 RESID 147 (S): C 175.272 175.272 173.954 1.318 RESID 147 (S): CA 58.686 58.686 58.631 0.055 RESID 147 (S): CB 63.992 63.992 64.187 -0.195 RESID 147 (S): H 8.214 8.214 8.289 -0.075 RESID 148 (G): N 111.053 111.053 109.254 1.799 RESID 148 (G): CA 45.548 45.548 44.896 0.652 RESID 148 (G): H 8.471 8.471 8.138 0.333 N HA C CA CB H RESID 3 (S): 1.690 0.303 -1.059 -0.755 0.441 0.081 RESID 4 (T): -1.359 0.254 -0.840 -3.226 0.498 -0.323 RESID 5 (K): 2.229 -0.048 ----- 1.437 0.898 0.193 RESID 6 (K): ----- 0.152 1.269 -0.416 2.864 ----- RESID 7 (L): 2.408 -0.264 0.676 1.675 -3.812 0.464 RESID 8 (H): 1.525 0.069 -0.779 0.425 -0.575 0.242 RESID 9 (K): -2.487 -0.211 0.249 -0.275 1.403 -0.292 RESID 10 (E): -0.636 0.183 ----- -0.337 -0.772 0.341 RESID 11 (P): ----- -0.339 0.201 1.319 -0.042 ----- RESID 12 (A): -3.247 -0.667 0.089 0.941 1.518 -0.928 RESID 13 (T): -7.569 0.018 0.232 -0.488 -0.185 -0.513 RESID 14 (L): -3.900 -0.043 ----- 0.746 1.424 0.280 RESID 15 (I): -2.352 0.060 0.304 1.220 -0.697 -0.532 RESID 16 (K): -4.470 -0.007 -0.255 0.540 -0.407 -0.065 RESID 17 (A): -0.128 0.095 -0.666 -0.328 -0.785 0.639 RESID 18 (I): 0.555 -0.096 -2.139 -0.529 -0.848 -0.822 RESID 19 (D): 2.276 -0.168 0.020 -0.229 -3.547 0.088 RESID 20 (G): -6.058 ----- -1.056 1.623 ----- 0.837 RESID 21 (D): -15.929 0.254 0.520 -2.204 0.466 -0.177 RESID 22 (T): 3.103 0.476 1.091 -0.578 0.017 -0.337 RESID 23 (V): -4.280 0.018 -2.054 -1.599 0.152 -0.231 RESID 24 (K): 0.436 0.199 -0.458 -0.080 1.307 0.308 RESID 25 (L): 2.143 -0.096 -1.160 0.308 -0.416 -0.122 RESID 26 (M): -0.039 0.012 0.722 -0.343 -1.627 0.429 RESID 27 (Y): -0.003 -0.112 -1.250 0.232 0.864 -0.461 RESID 28 (K): -2.536 -0.129 1.220 1.034 -0.924 0.007 RESID 29 (G): -0.177 ----- -0.614 0.572 ----- -0.021 RESID 30 (Q): -0.068 0.287 ----- 0.072 0.343 -0.308 RESID 31 (P): ----- 0.049 1.355 -0.317 -0.364 ----- RESID 32 (M): 0.399 -0.146 -0.013 0.924 -0.728 0.246 RESID 33 (T): 0.602 -0.138 -1.480 0.582 0.534 0.247 RESID 34 (F): -2.839 0.425 -1.388 -1.815 2.224 -0.193 RESID 35 (R): 2.426 0.633 0.427 -1.603 -0.910 0.382 RESID 36 (L): -4.484 0.163 ----- 1.040 0.569 -0.539 RESID 37 (L): -1.500 -0.022 -1.932 -0.527 2.503 0.237 RESID 38 (L): -5.757 0.144 -0.919 1.273 0.976 -0.227 RESID 39 (V): -10.078 0.552 0.370 -2.764 -1.113 -0.308 RESID 40 (D): -3.628 -0.049 0.744 0.904 -0.727 -0.324 RESID 41 (T): -1.199 -0.156 ----- -0.353 -0.851 0.184 RESID 42 (P): ----- -0.046 ----- 0.834 -0.802 ----- RESID 43 (E): 0.092 -0.055 0.547 1.257 0.498 0.044 RESID 44 (T): 3.592 -0.164 1.627 1.887 1.331 0.189 RESID 45 (K): -1.903 -0.211 0.476 2.246 -1.620 0.588 RESID 46 (H): 4.450 -0.098 ----- 0.071 3.674 -0.448 RESID 47 (P): ----- -0.301 ----- 1.352 0.406 ----- RESID 48 (K): -3.484 0.019 1.850 -0.245 -1.146 -0.323 RESID 49 (K): 0.475 -0.151 1.363 0.615 -0.419 0.324 RESID 50 (G): -2.241 ----- -0.844 0.214 ----- -0.925 RESID 51 (V): 1.778 0.557 ----- -0.223 2.676 -0.974 RESID 52 (E): 2.564 0.194 ----- -0.696 -0.021 0.370 RESID 53 (K): ----- -0.515 ----- 2.167 2.497 ----- RESID 54 (Y): ----- -0.135 -0.014 2.453 -1.353 ----- RESID 55 (G): -0.704 ----- ----- 1.182 ----- 0.493 RESID 56 (P): ----- 0.195 ----- -0.482 0.446 ----- RESID 57 (E): ----- -0.021 0.786 0.708 -0.246 ----- RESID 58 (A): 1.027 0.148 -0.758 0.308 -0.101 0.350 RESID 59 (S): -3.171 -0.382 -2.266 -0.279 -0.345 -0.347 RESID 60 (A): -0.328 -0.152 -0.322 0.419 0.074 0.272 RESID 61 (F): 1.496 -0.217 1.002 -0.032 0.084 -0.439 RESID 62 (T): 3.283 -0.211 -2.074 0.108 -0.485 -0.199 RESID 63 (K): -1.593 -0.328 -4.870 0.532 0.672 -0.526 RESID 64 (K): -3.321 -0.027 -0.148 0.596 0.439 0.015 RESID 65 (M): -2.048 -0.110 0.640 0.726 0.010 -0.518 RESID 66 (V): -7.496 0.315 0.428 -0.951 0.874 0.137 RESID 67 (E): 1.511 -0.097 -0.289 0.242 -0.683 0.681 RESID 68 (N): -3.175 0.113 -0.594 -0.799 -0.332 -0.670 RESID 69 (A): -0.481 0.161 1.222 -0.812 0.263 -0.969 RESID 70 (K): 3.004 0.123 1.348 1.155 -0.863 1.768 RESID 71 (K): -0.158 0.207 0.493 -0.225 2.664 1.048 RESID 72 (I): 1.053 0.373 0.560 -2.131 0.126 0.344 RESID 73 (E): -4.452 -0.174 -0.955 -0.739 2.822 -0.289 RESID 74 (V): 3.701 -0.585 0.299 0.657 -1.343 0.487 RESID 75 (E): 5.822 -0.172 0.349 -0.400 1.951 0.109 RESID 76 (F): 0.775 0.137 -0.770 -0.065 0.420 0.687 RESID 77 (D): 0.060 0.564 0.408 -2.601 1.534 0.626 RESID 78 (K): 1.849 -0.143 -0.187 0.210 0.655 2.374 RESID 79 (G): 2.804 ----- -0.410 -0.847 ----- -0.563 RESID 80 (Q): 6.639 -0.248 ----- 2.744 -1.864 -0.524 RESID 81 (R): 6.628 -0.370 0.759 2.566 -0.703 0.241 RESID 82 (T): -3.489 0.353 1.855 -2.198 0.153 -0.032 RESID 83 (D): -4.113 -0.489 0.948 -1.628 -0.748 -0.449 RESID 84 (K): -4.864 0.346 -0.366 -1.271 -0.458 -0.473 RESID 85 (Y): 3.043 0.019 0.803 -0.354 0.687 0.264 RESID 86 (G): -0.066 ----- 0.265 0.260 ----- -0.009 RESID 87 (R): 3.043 -0.006 ----- 1.454 -0.999 0.728 RESID 88 (G): -0.918 ----- -0.929 0.675 ----- -0.046 RESID 89 (L): -3.477 0.524 0.130 -1.127 0.330 -0.014 RESID 90 (A): -7.362 0.102 ----- -0.710 2.917 0.054 RESID 91 (Y): 3.981 0.263 ----- -2.046 -2.590 0.411 RESID 92 (I): -0.747 0.360 ----- -0.584 -2.069 -0.651 RESID 93 (Y): -2.088 -0.087 -0.009 0.793 0.018 0.301 RESID 94 (A): -0.337 0.180 -1.435 -0.401 1.363 0.102 RESID 95 (D): 3.168 0.198 -0.266 0.579 -1.317 0.215 RESID 96 (G): -0.384 ----- -0.094 0.514 ----- 1.339 RESID 97 (K): -1.064 0.094 -0.386 -0.170 0.370 -0.261 RESID 98 (M): -0.611 -0.723 0.530 -0.171 1.556 0.138 RESID 99 (V): 7.415 0.031 -0.183 -0.215 1.299 1.241 RESID 100 (N): -9.782 -0.151 -2.715 -0.729 -2.647 1.958 RESID 101 (E): -7.951 -0.266 -1.933 -0.647 1.519 -2.073 RESID 102 (A): 0.108 0.111 -0.543 -0.009 -0.165 -0.622 RESID 103 (L): -2.484 -0.670 -0.265 0.226 3.684 -0.162 RESID 104 (V): -2.315 -0.115 2.716 0.512 0.246 -1.586 RESID 105 (R): 3.598 -0.315 -1.782 0.079 -1.516 1.154 RESID 106 (Q): -2.535 0.153 -0.236 -1.451 -0.651 -0.600 RESID 107 (G): 0.528 ----- -1.860 0.544 ----- 0.676 RESID 108 (L): -3.600 -0.207 -1.789 0.125 2.785 -0.431 RESID 109 (A): -5.706 -0.408 -0.115 -0.920 2.462 -0.169 RESID 110 (K): 0.285 0.156 0.473 -0.215 -0.806 -0.263 RESID 111 (V): -0.914 0.237 1.382 1.188 -0.711 0.009 RESID 112 (A): -0.696 -0.105 -0.092 -0.004 0.100 -0.541 RESID 113 (Y): 3.350 -0.055 -0.528 0.493 -2.409 0.256 RESID 114 (V): -1.919 -0.019 ----- -0.281 0.802 -0.675 RESID 115 (Y): 6.895 0.150 1.444 0.460 -2.826 0.529 RESID 116 (K): 1.142 0.023 ----- 0.830 0.625 -0.085 RESID 117 (G): -4.455 ----- -0.294 0.109 ----- 0.291 RESID 118 (N): -4.021 0.235 0.419 -0.946 0.684 -0.514 RESID 119 (N): -0.648 0.050 2.266 -1.547 -0.373 -0.328 RESID 120 (T): 6.744 -0.209 2.422 3.463 -1.636 1.819 RESID 121 (H): -5.451 0.685 -0.215 -1.647 -1.738 -0.868 RESID 122 (E): -1.803 -0.117 -0.414 1.180 0.079 -0.792 RESID 123 (Q): 0.409 -0.002 0.459 1.140 -0.292 0.434 RESID 124 (L): 0.300 -0.014 1.041 0.560 0.389 0.212 RESID 125 (L): 0.628 0.124 -0.057 -0.236 -0.656 -0.137 RESID 126 (R): 0.230 0.088 1.359 1.333 0.173 0.184 RESID 127 (K): 1.659 0.075 ----- 1.128 -0.099 -0.055 RESID 128 (A): 1.069 0.268 ----- -0.282 -0.469 -0.768 RESID 129 (E): 0.410 -0.231 -1.019 -0.227 1.589 -0.168 RESID 130 (A): -1.713 0.190 1.640 -0.238 -0.227 -0.233 RESID 131 (Q): -0.743 0.019 -0.718 -0.121 -0.531 -0.701 RESID 132 (A): 0.854 -0.105 0.028 0.648 0.164 -0.282 RESID 133 (K): -1.196 -0.171 1.642 0.198 0.302 0.322 RESID 134 (K): 4.244 0.034 -0.257 0.085 0.131 -0.318 RESID 135 (E): -1.449 -0.101 -2.408 -0.481 0.188 -0.302 RESID 136 (K): -0.536 -0.513 -0.493 0.063 -0.740 -0.114 RESID 137 (L): -2.077 -0.098 0.673 1.015 1.147 -0.675 RESID 138 (N): 1.209 -0.177 -0.790 0.315 0.970 0.388 RESID 139 (I): 10.405 -0.087 -1.269 2.691 0.366 1.556 RESID 140 (W): 0.762 0.214 -0.294 -1.040 0.085 0.954 RESID 141 (S): 1.874 -0.390 1.485 2.284 1.509 0.534 RESID 142 (E): 2.780 -0.139 1.193 1.227 -1.622 0.635 RESID 143 (D): 3.658 0.094 -0.356 0.446 1.143 -0.481 RESID 144 (N): 2.023 0.214 -0.461 -1.452 0.839 0.871 RESID 145 (A): 1.381 -0.112 0.382 -0.771 -0.526 0.635 RESID 146 (D): 4.565 0.306 0.799 -0.606 1.054 -0.175 RESID 147 (S): 4.314 0.046 1.318 0.055 -0.195 -0.075 RESID 148 (G): 1.799 ----- ----- 0.652 ----- 0.333 DATA CS_STAT_INFO N RMS: 3.691 ppm Count: 137 Average Difference: 0.369 +/- 3.686 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 158 Average Difference: -0.018 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 123 Average Difference: 0.049 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 147 Average Difference: -0.099 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.338 ppm Count: 136 Average Difference: -0.111 +/- 1.338 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 137 Average Difference: -0.032 +/- 0.643 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.482 4.482 4.374 0.108 RESID 2 (T): C 174.407 174.407 174.729 -0.322 RESID 2 (T): CA 62.030 62.030 63.893 -1.863 RESID 2 (T): CB 69.882 69.882 69.306 0.576 RESID 3 (S): N 118.622 118.622 115.042 3.580 RESID 3 (S): HA 4.640 4.640 4.684 -0.044 RESID 3 (S): C 174.835 174.835 173.556 1.279 RESID 3 (S): CA 58.043 58.043 57.402 0.641 RESID 3 (S): CB 63.970 63.970 65.829 -1.859 RESID 3 (S): H 8.500 8.500 7.491 1.009 RESID 4 (T): N 116.700 116.700 113.428 3.272 RESID 4 (T): HA 4.423 4.423 4.371 0.052 RESID 4 (T): C 174.484 174.484 173.981 0.503 RESID 4 (T): CA 61.829 61.829 62.189 -0.360 RESID 4 (T): CB 69.667 69.667 69.004 0.663 RESID 4 (T): H 8.289 8.289 8.338 -0.049 RESID 5 (K): N 123.916 123.916 119.514 4.402 RESID 5 (K): HA 4.417 4.417 3.953 0.464 RESID 5 (K): CA 56.301 56.301 56.967 -0.666 RESID 5 (K): CB 33.006 33.006 31.938 1.068 RESID 5 (K): H 8.328 8.328 7.975 0.353 RESID 6 (K): HA 4.411 4.411 4.459 -0.048 RESID 6 (K): C 176.372 176.372 176.115 0.257 RESID 6 (K): CA 56.009 56.009 55.316 0.692 RESID 6 (K): CB 33.465 33.465 33.577 -0.112 RESID 7 (L): N 122.350 122.350 125.232 -2.882 RESID 7 (L): HA 4.590 4.590 4.166 0.424 RESID 7 (L): C 176.841 176.841 176.864 -0.023 RESID 7 (L): CA 54.618 54.618 54.544 0.074 RESID 7 (L): CB 41.585 41.585 42.215 -0.630 RESID 7 (L): H 8.361 8.361 8.652 -0.291 RESID 8 (H): N 118.230 118.230 119.551 -1.321 RESID 8 (H): HA 5.049 5.049 4.925 0.124 RESID 8 (H): C 173.507 173.507 174.341 -0.834 RESID 8 (H): CA 54.914 54.914 54.193 0.721 RESID 8 (H): CB 31.022 31.022 30.543 0.479 RESID 8 (H): H 8.898 8.898 7.974 0.924 RESID 9 (K): N 124.021 124.021 126.770 -2.749 RESID 9 (K): HA 4.833 4.833 5.007 -0.174 RESID 9 (K): C 176.474 176.474 176.541 -0.067 RESID 9 (K): CA 56.061 56.061 56.311 -0.250 RESID 9 (K): CB 34.632 34.632 33.284 1.348 RESID 9 (K): H 8.525 8.525 8.701 -0.176 RESID 10 (E): N 122.999 122.999 125.771 -2.772 RESID 10 (E): HA 5.096 5.096 4.928 0.168 RESID 10 (E): CA 53.325 53.325 53.760 -0.435 RESID 10 (E): CB 33.120 33.120 33.200 -0.080 RESID 10 (E): H 9.418 9.418 9.197 0.221 RESID 11 (P): HA 4.962 4.962 4.890 0.072 RESID 11 (P): C 175.482 175.482 175.342 0.140 RESID 11 (P): CA 63.174 63.174 62.629 0.545 RESID 11 (P): CB 33.036 33.036 32.297 0.739 RESID 12 (A): N 119.908 119.908 126.138 -6.230 RESID 12 (A): HA 5.054 5.054 5.824 -0.770 RESID 12 (A): C 175.561 175.561 175.606 -0.045 RESID 12 (A): CA 51.587 51.587 50.098 1.489 RESID 12 (A): CB 24.660 24.660 23.233 1.427 RESID 12 (A): H 8.125 8.125 9.112 -0.987 RESID 13 (T): N 109.028 109.028 116.803 -7.775 RESID 13 (T): HA 4.752 4.752 4.714 0.038 RESID 13 (T): C 174.132 174.132 173.956 0.176 RESID 13 (T): CA 60.511 60.511 61.100 -0.589 RESID 13 (T): CB 71.499 71.499 71.302 0.197 RESID 13 (T): H 8.109 8.109 8.648 -0.539 RESID 14 (L): N 125.279 125.279 129.880 -4.601 RESID 14 (L): HA 4.175 4.175 4.234 -0.059 RESID 14 (L): CA 56.759 56.759 55.949 0.810 RESID 14 (L): CB 43.000 43.000 41.422 1.578 RESID 14 (L): H 9.200 9.200 8.978 0.222 RESID 15 (I): N 125.098 125.098 127.528 -2.430 RESID 15 (I): HA 4.279 4.279 4.211 0.068 RESID 15 (I): C 175.938 175.938 175.633 0.305 RESID 15 (I): CA 64.070 64.070 62.846 1.224 RESID 15 (I): CB 38.936 38.936 39.620 -0.684 RESID 15 (I): H 8.455 8.455 9.021 -0.566 RESID 16 (K): N 114.598 114.598 117.690 -3.092 RESID 16 (K): HA 4.484 4.484 4.485 -0.001 RESID 16 (K): C 174.173 174.173 174.255 -0.082 RESID 16 (K): CA 56.453 56.453 56.113 0.340 RESID 16 (K): CB 35.764 35.764 35.602 0.162 RESID 16 (K): H 8.113 8.113 8.169 -0.056 RESID 17 (A): N 129.739 129.739 129.656 0.083 RESID 17 (A): HA 4.514 4.514 4.322 0.192 RESID 17 (A): C 175.715 175.715 176.682 -0.967 RESID 17 (A): CA 52.382 52.382 53.232 -0.850 RESID 17 (A): CB 18.396 18.396 19.017 -0.621 RESID 17 (A): H 9.518 9.518 8.703 0.815 RESID 18 (I): N 123.773 123.773 123.649 0.124 RESID 18 (I): HA 4.142 4.142 4.243 -0.101 RESID 18 (I): C 175.319 175.319 176.962 -1.643 RESID 18 (I): CA 63.271 63.271 62.673 0.598 RESID 18 (I): CB 38.304 38.304 38.628 -0.324 RESID 18 (I): H 8.068 8.068 8.580 -0.512 RESID 19 (D): N 119.123 119.123 115.326 3.797 RESID 19 (D): HA 4.694 4.694 4.882 -0.188 RESID 19 (D): C 176.994 176.994 176.808 0.186 RESID 19 (D): CA 53.808 53.808 53.897 -0.089 RESID 19 (D): CB 39.792 39.792 44.037 -4.245 RESID 19 (D): H 8.355 8.355 8.310 0.045 RESID 20 (G): N 104.035 104.035 110.174 -6.139 RESID 20 (G): C 173.282 173.282 174.078 -0.796 RESID 20 (G): CA 47.507 47.507 45.864 1.643 RESID 20 (G): H 8.663 8.663 8.028 0.635 RESID 21 (D): N 110.701 110.701 126.096 -15.395 RESID 21 (D): HA 4.992 4.992 4.650 0.342 RESID 21 (D): C 174.957 174.957 174.465 0.492 RESID 21 (D): CA 51.485 51.485 53.967 -2.482 RESID 21 (D): CB 39.655 39.655 39.060 0.595 RESID 21 (D): H 7.874 7.874 8.078 -0.204 RESID 22 (T): N 115.354 115.354 116.337 -0.983 RESID 22 (T): HA 5.674 5.674 4.787 0.887 RESID 22 (T): C 174.220 174.220 172.903 1.317 RESID 22 (T): CA 61.689 61.689 62.794 -1.105 RESID 22 (T): CB 70.238 70.238 70.493 -0.255 RESID 22 (T): H 7.612 7.612 8.090 -0.478 RESID 23 (V): N 119.549 119.549 124.851 -5.302 RESID 23 (V): HA 4.677 4.677 4.546 0.131 RESID 23 (V): C 172.225 172.225 174.252 -2.027 RESID 23 (V): CA 60.054 60.054 61.478 -1.424 RESID 23 (V): CB 36.323 36.323 35.683 0.640 RESID 23 (V): H 9.062 9.062 9.326 -0.264 RESID 24 (K): N 127.206 127.206 126.890 0.316 RESID 24 (K): HA 5.466 5.466 5.276 0.190 RESID 24 (K): C 175.280 175.280 175.814 -0.534 RESID 24 (K): CA 55.910 55.910 56.080 -0.170 RESID 24 (K): CB 34.644 34.644 33.115 1.529 RESID 24 (K): H 9.493 9.493 9.141 0.352 RESID 25 (L): N 127.186 127.186 125.021 2.165 RESID 25 (L): HA 5.264 5.264 5.433 -0.169 RESID 25 (L): C 174.627 174.627 175.910 -1.283 RESID 25 (L): CA 53.127 53.127 52.688 0.439 RESID 25 (L): CB 45.613 45.613 46.225 -0.612 RESID 25 (L): H 9.437 9.437 9.540 -0.103 RESID 26 (M): N 122.117 122.117 121.669 0.448 RESID 26 (M): HA 4.902 4.902 4.942 -0.040 RESID 26 (M): C 175.255 175.255 174.723 0.532 RESID 26 (M): CA 54.677 54.677 55.367 -0.690 RESID 26 (M): CB 31.535 31.535 34.000 -2.465 RESID 26 (M): H 9.588 9.588 9.164 0.424 RESID 27 (Y): N 129.782 129.782 129.256 0.526 RESID 27 (Y): HA 5.092 5.092 5.054 0.038 RESID 27 (Y): C 173.942 173.942 175.179 -1.237 RESID 27 (Y): CA 56.815 56.815 56.679 0.136 RESID 27 (Y): CB 41.879 41.879 40.841 1.038 RESID 27 (Y): H 9.119 9.119 9.585 -0.466 RESID 28 (K): N 127.348 127.348 130.118 -2.770 RESID 28 (K): HA 3.635 3.635 3.769 -0.134 RESID 28 (K): C 177.023 177.023 175.595 1.428 RESID 28 (K): CA 57.440 57.440 57.299 0.141 RESID 28 (K): CB 29.652 29.652 31.242 -1.590 RESID 28 (K): H 9.333 9.333 9.288 0.045 RESID 29 (G): N 102.375 102.375 102.742 -0.367 RESID 29 (G): C 173.798 173.798 174.385 -0.587 RESID 29 (G): CA 45.520 45.520 44.879 0.641 RESID 29 (G): H 8.458 8.458 8.410 0.048 RESID 30 (Q): N 118.999 118.999 119.532 -0.533 RESID 30 (Q): HA 5.084 5.084 4.938 0.146 RESID 30 (Q): CA 52.423 52.423 52.629 -0.206 RESID 30 (Q): CB 31.475 31.475 31.134 0.341 RESID 30 (Q): H 7.855 7.855 8.088 -0.233 RESID 31 (P): HA 4.918 4.918 4.862 0.056 RESID 31 (P): C 177.349 177.349 176.272 1.077 RESID 31 (P): CA 62.618 62.618 63.160 -0.542 RESID 31 (P): CB 31.903 31.903 32.427 -0.524 RESID 32 (M): N 125.934 125.934 124.440 1.494 RESID 32 (M): HA 4.695 4.695 4.878 -0.183 RESID 32 (M): C 174.400 174.400 174.320 0.080 RESID 32 (M): CA 55.951 55.951 54.978 0.973 RESID 32 (M): CB 37.053 37.053 37.156 -0.103 RESID 32 (M): H 9.616 9.616 9.321 0.295 RESID 33 (T): N 123.785 123.785 121.019 2.766 RESID 33 (T): HA 4.608 4.608 4.677 -0.069 RESID 33 (T): C 172.988 172.988 174.729 -1.741 RESID 33 (T): CA 63.782 63.782 62.346 1.436 RESID 33 (T): CB 68.472 68.472 67.402 1.070 RESID 33 (T): H 8.964 8.964 8.562 0.402 RESID 34 (F): N 125.608 125.608 127.376 -1.768 RESID 34 (F): HA 5.065 5.065 4.515 0.550 RESID 34 (F): C 173.983 173.983 175.282 -1.299 RESID 34 (F): CA 57.259 57.259 59.541 -2.283 RESID 34 (F): CB 42.491 42.491 40.014 2.477 RESID 34 (F): H 9.592 9.592 9.688 -0.096 RESID 35 (R): N 122.822 122.822 120.835 1.987 RESID 35 (R): HA 5.309 5.309 4.670 0.639 RESID 35 (R): C 175.314 175.314 175.186 0.128 RESID 35 (R): CA 52.407 52.407 53.928 -1.521 RESID 35 (R): CB 32.713 32.713 33.977 -1.264 RESID 35 (R): H 9.564 9.564 9.131 0.433 RESID 36 (L): N 122.916 122.916 127.200 -4.284 RESID 36 (L): HA 4.430 4.430 4.296 0.134 RESID 36 (L): CA 55.448 55.448 54.533 0.915 RESID 36 (L): CB 41.818 41.818 41.001 0.818 RESID 36 (L): H 8.405 8.405 9.085 -0.680 RESID 37 (L): N 124.886 124.886 126.773 -1.887 RESID 37 (L): HA 4.003 4.003 3.984 0.019 RESID 37 (L): C 175.160 175.160 177.050 -1.890 RESID 37 (L): CA 55.710 55.710 56.182 -0.472 RESID 37 (L): CB 44.493 44.493 41.989 2.504 RESID 37 (L): H 7.790 7.790 7.618 0.172 RESID 38 (L): N 112.478 112.478 118.466 -5.988 RESID 38 (L): HA 4.207 4.207 3.995 0.212 RESID 38 (L): C 174.912 174.912 175.809 -0.897 RESID 38 (L): CA 57.024 57.024 55.676 1.348 RESID 38 (L): CB 40.696 40.696 39.589 1.107 RESID 38 (L): H 8.427 8.427 8.508 -0.081 RESID 39 (V): N 109.163 109.163 118.681 -9.518 RESID 39 (V): HA 5.233 5.233 4.595 0.638 RESID 39 (V): C 174.471 174.471 173.736 0.735 RESID 39 (V): CA 59.038 59.038 60.919 -1.881 RESID 39 (V): CB 35.158 35.158 35.657 -0.499 RESID 39 (V): H 7.051 7.051 7.330 -0.279 RESID 40 (D): N 123.141 123.141 125.954 -2.813 RESID 40 (D): HA 5.102 5.102 4.918 0.184 RESID 40 (D): C 176.364 176.364 174.677 1.687 RESID 40 (D): CA 53.329 53.329 52.689 0.640 RESID 40 (D): CB 43.165 43.165 43.083 0.082 RESID 40 (D): H 8.909 8.909 8.987 -0.078 RESID 41 (T): N 117.323 117.323 121.996 -4.673 RESID 41 (T): HA 4.826 4.826 4.826 0.000 RESID 41 (T): CA 58.999 58.999 59.715 -0.716 RESID 41 (T): CB 68.107 68.107 70.502 -2.395 RESID 41 (T): H 8.137 8.137 8.150 -0.013 RESID 42 (P): HA 4.463 4.463 4.510 -0.047 RESID 42 (P): CA 63.196 63.196 62.373 0.823 RESID 42 (P): CB 32.162 32.162 32.287 -0.125 RESID 43 (E): N 121.674 121.674 120.137 1.537 RESID 43 (E): HA 4.426 4.426 4.144 0.282 RESID 43 (E): C 176.472 176.472 176.814 -0.342 RESID 43 (E): CA 56.377 56.377 56.942 -0.565 RESID 43 (E): CB 31.043 31.043 29.809 1.234 RESID 43 (E): H 8.511 8.511 8.435 0.076 RESID 44 (T): N 113.782 113.782 111.803 1.979 RESID 44 (T): HA 4.368 4.368 4.364 0.004 RESID 44 (T): C 174.776 174.776 174.055 0.721 RESID 44 (T): CA 62.354 62.354 61.860 0.494 RESID 44 (T): CB 69.528 69.528 67.863 1.665 RESID 44 (T): H 8.400 8.400 8.519 -0.119 RESID 45 (K): N 122.757 122.757 123.086 -0.329 RESID 45 (K): HA 4.407 4.407 4.442 -0.035 RESID 45 (K): C 176.159 176.159 175.008 1.151 RESID 45 (K): CA 56.301 56.301 54.245 2.056 RESID 45 (K): CB 32.948 32.948 34.738 -1.790 RESID 45 (K): H 8.266 8.266 7.587 0.679 RESID 46 (H): N 122.430 122.430 119.053 3.377 RESID 46 (H): HA 4.435 4.435 4.633 -0.198 RESID 46 (H): CA 56.026 56.026 53.852 2.174 RESID 46 (H): CB 33.392 33.392 29.934 3.458 RESID 46 (H): H 8.228 8.228 8.348 -0.120 RESID 47 (P): HA 4.391 4.391 4.449 -0.058 RESID 47 (P): CA 63.892 63.892 62.612 1.280 RESID 47 (P): CB 32.037 32.037 32.720 -0.683 RESID 48 (K): N 120.187 120.187 121.910 -1.723 RESID 48 (K): HA 4.417 4.417 4.406 0.011 RESID 48 (K): C 176.783 176.783 176.686 0.097 RESID 48 (K): CA 56.710 56.710 57.360 -0.650 RESID 48 (K): CB 33.343 33.343 33.057 0.286 RESID 48 (K): H 8.649 8.649 8.514 0.135 RESID 49 (K): N 120.562 120.562 117.222 3.340 RESID 49 (K): HA 4.322 4.322 4.501 -0.179 RESID 49 (K): C 176.543 176.543 176.479 0.064 RESID 49 (K): CA 56.758 56.758 54.885 1.873 RESID 49 (K): CB 33.024 33.024 34.777 -1.753 RESID 49 (K): H 8.433 8.433 7.567 0.866 RESID 50 (G): N 110.519 110.519 108.378 2.141 RESID 50 (G): C 173.447 173.447 175.074 -1.627 RESID 50 (G): CA 45.611 45.611 46.533 -0.922 RESID 50 (G): H 8.484 8.484 8.897 -0.413 RESID 51 (V): N 118.969 118.969 117.420 1.549 RESID 51 (V): HA 4.219 4.219 4.139 0.080 RESID 51 (V): CA 62.334 62.334 61.863 0.471 RESID 51 (V): CB 32.642 32.642 31.083 1.559 RESID 51 (V): H 7.978 7.978 7.960 0.018 RESID 52 (E): N 124.443 124.443 120.277 4.166 RESID 52 (E): HA 4.312 4.312 4.404 -0.092 RESID 52 (E): CA 56.608 56.608 55.279 1.329 RESID 52 (E): CB 30.119 30.119 31.149 -1.030 RESID 52 (E): H 8.586 8.586 7.404 1.182 RESID 53 (K): HA 4.036 4.036 4.226 -0.190 RESID 53 (K): CA 58.086 58.086 56.965 1.121 RESID 53 (K): CB 32.539 32.539 29.889 2.650 RESID 54 (Y): HA 4.463 4.463 4.554 -0.091 RESID 54 (Y): C 176.377 176.377 175.642 0.735 RESID 54 (Y): CA 61.025 61.025 58.025 3.000 RESID 54 (Y): CB 36.993 36.993 37.151 -0.158 RESID 55 (G): N 109.310 109.310 108.725 0.585 RESID 55 (G): CA 48.664 48.664 47.013 1.651 RESID 55 (G): H 8.707 8.707 7.777 0.930 RESID 56 (P): HA 4.387 4.387 4.209 0.178 RESID 56 (P): CA 65.114 65.114 65.729 -0.615 RESID 56 (P): CB 31.784 31.784 31.353 0.431 RESID 57 (E): HA 4.196 4.196 4.132 0.064 RESID 57 (E): C 179.340 179.340 178.595 0.745 RESID 57 (E): CA 59.930 59.930 59.711 0.219 RESID 57 (E): CB 28.969 28.969 28.711 0.258 RESID 58 (A): N 124.556 124.556 122.825 1.731 RESID 58 (A): HA 4.220 4.220 4.022 0.198 RESID 58 (A): C 178.846 178.846 179.518 -0.672 RESID 58 (A): CA 55.841 55.841 55.621 0.220 RESID 58 (A): CB 18.220 18.220 18.289 -0.069 RESID 58 (A): H 8.871 8.871 8.262 0.609 RESID 59 (S): N 111.761 111.761 114.731 -2.970 RESID 59 (S): HA 3.785 3.785 4.126 -0.341 RESID 59 (S): C 174.150 174.150 176.482 -2.332 RESID 59 (S): CA 61.932 61.932 61.823 0.109 RESID 59 (S): CB 62.774 62.774 63.032 -0.258 RESID 59 (S): H 8.213 8.213 8.631 -0.418 RESID 60 (A): N 122.832 122.832 123.815 -0.983 RESID 60 (A): HA 4.103 4.103 4.141 -0.038 RESID 60 (A): C 179.191 179.191 179.484 -0.293 RESID 60 (A): CA 55.009 55.009 54.960 0.049 RESID 60 (A): CB 18.317 18.317 18.173 0.144 RESID 60 (A): H 8.210 8.210 7.815 0.395 RESID 61 (F): N 121.669 121.669 119.257 2.412 RESID 61 (F): HA 4.077 4.077 4.274 -0.197 RESID 61 (F): C 178.125 178.125 177.328 0.797 RESID 61 (F): CA 61.852 61.852 61.777 0.075 RESID 61 (F): CB 39.877 39.877 39.583 0.294 RESID 61 (F): H 8.295 8.295 8.746 -0.451 RESID 62 (T): N 120.225 120.225 116.679 3.546 RESID 62 (T): HA 3.599 3.599 3.985 -0.386 RESID 62 (T): C 174.238 174.238 176.547 -2.309 RESID 62 (T): CA 67.533 67.533 67.225 0.308 RESID 62 (T): CB 68.254 68.254 68.631 -0.377 RESID 62 (T): H 8.681 8.681 8.630 0.051 RESID 63 (K): N 119.884 119.884 121.015 -1.131 RESID 63 (K): HA 3.605 3.605 4.046 -0.441 RESID 63 (K): C 173.665 173.665 178.639 -4.974 RESID 63 (K): CA 60.215 60.215 59.011 1.204 RESID 63 (K): CB 33.192 33.192 31.610 1.582 RESID 63 (K): H 7.858 7.858 8.428 -0.570 RESID 64 (K): N 117.227 117.227 121.336 -4.109 RESID 64 (K): HA 3.997 3.997 3.951 0.046 RESID 64 (K): C 178.880 178.880 178.333 0.547 RESID 64 (K): CA 59.289 59.289 58.938 0.351 RESID 64 (K): CB 31.934 31.934 31.810 0.124 RESID 64 (K): H 7.942 7.942 7.997 -0.055 RESID 65 (M): N 116.143 116.143 116.976 -0.833 RESID 65 (M): HA 3.949 3.949 3.938 0.011 RESID 65 (M): C 179.224 179.224 178.621 0.603 RESID 65 (M): CA 59.703 59.703 59.520 0.183 RESID 65 (M): CB 32.393 32.393 32.598 -0.205 RESID 65 (M): H 7.732 7.732 8.074 -0.342 RESID 66 (V): N 107.852 107.852 114.216 -6.364 RESID 66 (V): HA 4.180 4.180 3.794 0.386 RESID 66 (V): C 177.615 177.615 177.087 0.528 RESID 66 (V): CA 64.193 64.193 65.046 -0.853 RESID 66 (V): CB 31.407 31.407 31.300 0.107 RESID 66 (V): H 8.213 8.213 8.027 0.186 RESID 67 (E): N 120.866 120.866 117.726 3.140 RESID 67 (E): HA 3.992 3.992 4.180 -0.188 RESID 67 (E): C 178.043 178.043 177.636 0.407 RESID 67 (E): CA 59.161 59.161 58.089 1.072 RESID 67 (E): CB 29.211 29.211 30.117 -0.906 RESID 67 (E): H 8.733 8.733 7.992 0.741 RESID 68 (N): N 113.484 113.484 116.813 -3.329 RESID 68 (N): HA 4.724 4.724 4.647 0.077 RESID 68 (N): C 174.582 174.582 174.748 -0.166 RESID 68 (N): CA 53.285 53.285 54.685 -1.400 RESID 68 (N): CB 39.041 39.041 39.743 -0.702 RESID 68 (N): H 7.391 7.391 8.109 -0.718 RESID 69 (A): N 121.224 121.224 121.866 -0.642 RESID 69 (A): HA 4.561 4.561 4.404 0.157 RESID 69 (A): C 177.905 177.905 176.853 1.052 RESID 69 (A): CA 51.384 51.384 52.455 -1.071 RESID 69 (A): CB 19.518 19.518 19.164 0.354 RESID 69 (A): H 6.741 6.741 7.821 -1.080 RESID 70 (K): N 125.468 125.468 120.534 4.934 RESID 70 (K): HA 4.425 4.425 4.369 0.056 RESID 70 (K): C 177.885 177.885 176.806 1.079 RESID 70 (K): CA 57.736 57.736 56.356 1.380 RESID 70 (K): CB 32.103 32.103 33.255 -1.152 RESID 70 (K): H 10.156 10.156 9.044 1.112 RESID 71 (K): N 121.387 121.387 121.220 0.167 RESID 71 (K): HA 4.699 4.699 4.511 0.188 RESID 71 (K): C 174.843 174.843 174.328 0.515 RESID 71 (K): CA 55.486 55.486 55.655 -0.169 RESID 71 (K): CB 35.422 35.422 33.402 2.020 RESID 71 (K): H 8.944 8.944 7.491 1.453 RESID 72 (I): N 128.915 128.915 128.169 0.746 RESID 72 (I): HA 5.313 5.313 4.909 0.404 RESID 72 (I): C 175.493 175.493 175.036 0.457 RESID 72 (I): CA 58.582 58.582 60.739 -2.157 RESID 72 (I): CB 38.374 38.374 38.103 0.271 RESID 72 (I): H 8.976 8.976 8.875 0.101 RESID 73 (E): N 123.163 123.163 127.535 -4.372 RESID 73 (E): HA 5.306 5.306 5.521 -0.215 RESID 73 (E): C 175.062 175.062 176.218 -1.156 RESID 73 (E): CA 53.777 53.777 54.481 -0.704 RESID 73 (E): CB 36.075 36.075 33.038 3.037 RESID 73 (E): H 8.806 8.806 9.030 -0.224 RESID 74 (V): N 117.264 117.264 113.293 3.971 RESID 74 (V): HA 4.718 4.718 5.302 -0.584 RESID 74 (V): C 174.391 174.391 174.177 0.214 RESID 74 (V): CA 59.644 59.644 59.118 0.526 RESID 74 (V): CB 34.785 34.785 36.092 -1.306 RESID 74 (V): H 9.590 9.590 9.087 0.503 RESID 75 (E): N 126.484 126.484 121.092 5.392 RESID 75 (E): HA 5.177 5.177 5.440 -0.263 RESID 75 (E): C 175.683 175.683 175.534 0.149 RESID 75 (E): CA 54.615 54.615 55.046 -0.431 RESID 75 (E): CB 35.765 35.765 33.694 2.071 RESID 75 (E): H 8.882 8.882 8.882 0.000 RESID 76 (F): N 126.660 126.660 126.235 0.425 RESID 76 (F): HA 4.800 4.800 4.488 0.312 RESID 76 (F): C 175.457 175.457 175.200 0.257 RESID 76 (F): CA 59.519 59.519 60.204 -0.685 RESID 76 (F): CB 40.069 40.069 39.521 0.548 RESID 76 (F): H 8.904 8.904 8.273 0.631 RESID 77 (D): N 123.426 123.426 123.892 -0.466 RESID 77 (D): HA 5.321 5.321 4.750 0.571 RESID 77 (D): C 177.183 177.183 175.869 1.314 RESID 77 (D): CA 51.645 51.645 53.269 -1.624 RESID 77 (D): CB 43.610 43.610 42.890 0.720 RESID 77 (D): H 9.452 9.452 8.720 0.732 RESID 78 (K): N 118.829 118.829 117.722 1.107 RESID 78 (K): HA 4.396 4.396 4.569 -0.173 RESID 78 (K): C 177.349 177.349 176.834 0.515 RESID 78 (K): CA 57.229 57.229 55.977 1.252 RESID 78 (K): CB 33.329 33.329 32.590 0.739 RESID 78 (K): H 10.569 10.569 8.599 1.970 RESID 79 (G): N 111.632 111.632 108.766 2.866 RESID 79 (G): C 173.794 173.794 174.120 -0.326 RESID 79 (G): CA 44.804 44.804 45.436 -0.632 RESID 79 (G): H 8.216 8.216 8.736 -0.520 RESID 80 (Q): N 122.926 122.926 115.919 7.007 RESID 80 (Q): HA 4.252 4.252 4.505 -0.253 RESID 80 (Q): CA 57.123 57.123 54.854 2.269 RESID 80 (Q): CB 29.650 29.650 31.522 -1.872 RESID 80 (Q): H 8.337 8.337 8.178 0.159 RESID 81 (R): N 123.309 123.309 117.060 6.249 RESID 81 (R): HA 4.645 4.645 5.051 -0.406 RESID 81 (R): C 176.084 176.084 175.504 0.580 RESID 81 (R): CA 58.345 58.345 55.879 2.466 RESID 81 (R): CB 32.240 32.240 32.066 0.174 RESID 81 (R): H 8.713 8.713 8.415 0.298 RESID 82 (T): N 106.055 106.055 110.203 -4.148 RESID 82 (T): HA 5.592 5.592 5.503 0.089 RESID 82 (T): C 174.910 174.910 173.679 1.231 RESID 82 (T): CA 58.166 58.166 59.699 -1.533 RESID 82 (T): CB 72.469 72.469 71.672 0.797 RESID 82 (T): H 7.335 7.335 7.519 -0.184 RESID 83 (D): N 120.787 120.787 124.852 -4.065 RESID 83 (D): HA 4.640 4.640 4.991 -0.351 RESID 83 (D): C 178.627 178.627 177.374 1.253 RESID 83 (D): CA 51.933 51.933 53.126 -1.193 RESID 83 (D): CB 41.885 41.885 42.499 -0.614 RESID 83 (D): H 8.655 8.655 9.028 -0.373 RESID 84 (K): N 116.701 116.701 121.755 -5.054 RESID 84 (K): HA 4.116 4.116 3.768 0.348 RESID 84 (K): C 176.494 176.494 176.759 -0.265 RESID 84 (K): CA 58.187 58.187 59.097 -0.910 RESID 84 (K): CB 31.678 31.678 31.881 -0.203 RESID 84 (K): H 8.257 8.257 8.766 -0.509 RESID 85 (Y): N 118.715 118.715 118.148 0.567 RESID 85 (Y): HA 4.656 4.656 4.638 0.018 RESID 85 (Y): C 176.176 176.176 175.449 0.727 RESID 85 (Y): CA 56.990 56.990 57.095 -0.105 RESID 85 (Y): CB 38.101 38.101 37.560 0.541 RESID 85 (Y): H 7.976 7.976 7.787 0.189 RESID 86 (G): N 108.266 108.266 108.508 -0.242 RESID 86 (G): C 174.574 174.574 174.116 0.458 RESID 86 (G): CA 45.403 45.403 45.315 0.088 RESID 86 (G): H 8.144 8.144 8.027 0.117 RESID 87 (R): N 121.307 121.307 118.681 2.626 RESID 87 (R): HA 4.464 4.464 4.526 -0.062 RESID 87 (R): CA 55.764 55.764 55.036 0.728 RESID 87 (R): CB 29.865 29.865 30.562 -0.698 RESID 87 (R): H 8.556 8.556 7.721 0.835 RESID 88 (G): N 108.424 108.424 109.055 -0.631 RESID 88 (G): C 171.877 171.877 173.201 -1.324 RESID 88 (G): CA 45.183 45.183 44.326 0.857 RESID 88 (G): H 8.742 8.742 8.795 -0.053 RESID 89 (L): N 125.655 125.655 129.435 -3.780 RESID 89 (L): HA 5.125 5.125 4.624 0.501 RESID 89 (L): C 174.896 174.896 174.691 0.205 RESID 89 (L): CA 52.929 52.929 54.344 -1.415 RESID 89 (L): CB 42.254 42.254 40.989 1.265 RESID 89 (L): H 8.375 8.375 8.391 -0.016 RESID 90 (A): N 120.586 120.586 128.664 -8.078 RESID 90 (A): HA 4.879 4.879 4.296 0.583 RESID 90 (A): CA 50.676 50.676 51.407 -0.731 RESID 90 (A): CB 24.088 24.088 21.385 2.703 RESID 90 (A): H 7.650 7.650 7.779 -0.129 RESID 91 (Y): N 122.541 122.541 118.141 4.400 RESID 91 (Y): HA 4.625 4.625 4.614 0.011 RESID 91 (Y): CA 57.220 57.220 58.312 -1.092 RESID 91 (Y): CB 37.680 37.680 40.247 -2.567 RESID 91 (Y): H 9.041 9.041 8.620 0.421 RESID 92 (I): N 122.322 122.322 121.604 0.718 RESID 92 (I): HA 4.982 4.982 4.683 0.299 RESID 92 (I): CA 58.673 58.673 59.318 -0.645 RESID 92 (I): CB 39.076 39.076 41.157 -2.082 RESID 92 (I): H 7.964 7.964 9.277 -1.313 RESID 93 (Y): N 126.246 126.246 128.326 -2.080 RESID 93 (Y): HA 5.128 5.128 4.997 0.131 RESID 93 (Y): C 174.031 174.031 174.099 -0.068 RESID 93 (Y): CA 56.366 56.366 55.773 0.593 RESID 93 (Y): CB 41.485 41.485 41.349 0.136 RESID 93 (Y): H 9.580 9.580 9.340 0.240 RESID 94 (A): N 125.768 125.768 126.256 -0.488 RESID 94 (A): HA 5.014 5.014 4.648 0.366 RESID 94 (A): C 175.800 175.800 177.148 -1.348 RESID 94 (A): CA 49.864 49.864 50.280 -0.416 RESID 94 (A): CB 21.065 21.065 19.432 1.633 RESID 94 (A): H 9.331 9.331 9.262 0.069 RESID 95 (D): N 127.351 127.351 124.528 2.823 RESID 95 (D): HA 4.454 4.454 4.280 0.174 RESID 95 (D): C 176.241 176.241 176.318 -0.077 RESID 95 (D): CA 56.444 56.444 55.677 0.767 RESID 95 (D): CB 39.527 39.527 40.574 -1.047 RESID 95 (D): H 9.754 9.754 9.386 0.368 RESID 96 (G): N 103.093 103.093 102.531 0.562 RESID 96 (G): C 173.943 173.943 174.228 -0.285 RESID 96 (G): CA 45.420 45.420 45.094 0.326 RESID 96 (G): H 9.375 9.375 8.122 1.253 RESID 97 (K): N 121.466 121.466 122.405 -0.939 RESID 97 (K): HA 4.656 4.656 4.539 0.117 RESID 97 (K): C 176.030 176.030 175.995 0.035 RESID 97 (K): CA 54.308 54.308 55.025 -0.717 RESID 97 (K): CB 33.006 33.006 33.100 -0.094 RESID 97 (K): H 7.903 7.903 8.026 -0.123 RESID 98 (M): N 126.854 126.854 126.919 -0.065 RESID 98 (M): HA 3.904 3.904 4.450 -0.546 RESID 98 (M): C 177.607 177.607 176.975 0.632 RESID 98 (M): CA 56.169 56.169 55.749 0.420 RESID 98 (M): CB 34.313 34.313 32.520 1.792 RESID 98 (M): H 9.388 9.388 8.926 0.462 RESID 99 (V): N 135.714 135.714 127.998 7.716 RESID 99 (V): HA 3.767 3.767 3.730 0.037 RESID 99 (V): C 177.330 177.330 177.787 -0.457 RESID 99 (V): CA 65.802 65.802 65.510 0.292 RESID 99 (V): CB 32.399 32.399 31.104 1.295 RESID 99 (V): H 10.155 10.155 8.866 1.289 RESID 100 (N): N 108.650 108.650 118.361 -9.711 RESID 100 (N): HA 4.104 4.104 4.273 -0.169 RESID 100 (N): C 174.261 174.261 177.101 -2.840 RESID 100 (N): CA 56.866 56.866 57.591 -0.725 RESID 100 (N): CB 34.997 34.997 37.793 -2.796 RESID 100 (N): H 9.728 9.728 7.708 2.020 RESID 101 (E): N 113.125 113.125 120.734 -7.609 RESID 101 (E): HA 3.673 3.673 3.926 -0.253 RESID 101 (E): C 176.245 176.245 178.178 -1.933 RESID 101 (E): CA 59.006 59.006 59.480 -0.474 RESID 101 (E): CB 31.192 31.192 29.336 1.856 RESID 101 (E): H 6.161 6.161 8.162 -2.001 RESID 102 (A): N 122.433 122.433 121.650 0.783 RESID 102 (A): HA 4.197 4.197 4.034 0.163 RESID 102 (A): C 179.545 179.545 179.725 -0.180 RESID 102 (A): CA 55.275 55.275 55.262 0.013 RESID 102 (A): CB 18.324 18.324 18.646 -0.322 RESID 102 (A): H 7.894 7.894 8.478 -0.584 RESID 103 (L): N 116.682 116.682 120.089 -3.407 RESID 103 (L): HA 3.349 3.349 3.999 -0.650 RESID 103 (L): C 178.733 178.733 178.421 0.312 RESID 103 (L): CA 58.063 58.063 57.842 0.221 RESID 103 (L): CB 44.934 44.934 42.271 2.663 RESID 103 (L): H 8.192 8.192 8.237 -0.045 RESID 104 (V): N 116.622 116.622 118.539 -1.917 RESID 104 (V): HA 3.909 3.909 4.113 -0.204 RESID 104 (V): C 180.472 180.472 177.754 2.718 RESID 104 (V): CA 65.112 65.112 64.882 0.230 RESID 104 (V): CB 32.043 32.043 31.144 0.899 RESID 104 (V): H 6.893 6.893 8.436 -1.543 RESID 105 (R): N 122.916 122.916 120.045 2.871 RESID 105 (R): HA 4.223 4.223 4.425 -0.202 RESID 105 (R): C 175.960 175.960 177.948 -1.988 RESID 105 (R): CA 57.067 57.067 57.329 -0.262 RESID 105 (R): CB 28.562 28.562 29.820 -1.258 RESID 105 (R): H 9.198 9.198 8.068 1.130 RESID 106 (Q): N 112.792 112.792 115.650 -2.858 RESID 106 (Q): HA 4.359 4.359 4.127 0.232 RESID 106 (Q): C 175.821 175.821 176.563 -0.742 RESID 106 (Q): CA 53.859 53.859 56.055 -2.196 RESID 106 (Q): CB 28.332 28.332 28.903 -0.571 RESID 106 (Q): H 7.259 7.259 7.858 -0.599 RESID 107 (G): N 107.032 107.032 105.472 1.560 RESID 107 (G): C 172.693 172.693 174.585 -1.892 RESID 107 (G): CA 46.492 46.492 45.330 1.162 RESID 107 (G): H 8.184 8.184 7.350 0.834 RESID 108 (L): N 115.000 115.000 118.848 -3.848 RESID 108 (L): HA 4.381 4.381 4.481 -0.100 RESID 108 (L): C 173.014 173.014 174.984 -1.970 RESID 108 (L): CA 53.389 53.389 53.454 -0.065 RESID 108 (L): CB 43.274 43.274 40.984 2.290 RESID 108 (L): H 7.750 7.750 8.352 -0.602 RESID 109 (A): N 113.642 113.642 119.509 -5.867 RESID 109 (A): HA 4.442 4.442 5.335 -0.893 RESID 109 (A): C 174.879 174.879 175.334 -0.455 RESID 109 (A): CA 50.538 50.538 50.906 -0.368 RESID 109 (A): CB 24.271 24.271 22.270 2.001 RESID 109 (A): H 7.114 7.114 7.237 -0.123 RESID 110 (K): N 118.413 118.413 118.190 0.223 RESID 110 (K): HA 5.136 5.136 4.886 0.250 RESID 110 (K): C 175.704 175.704 174.955 0.749 RESID 110 (K): CA 54.232 54.232 54.727 -0.495 RESID 110 (K): CB 35.382 35.382 36.110 -0.728 RESID 110 (K): H 8.187 8.187 8.436 -0.249 RESID 111 (V): N 122.160 122.160 122.030 0.130 RESID 111 (V): HA 4.614 4.614 4.410 0.204 RESID 111 (V): C 176.573 176.573 174.755 1.818 RESID 111 (V): CA 63.109 63.109 61.878 1.231 RESID 111 (V): CB 31.406 31.406 32.468 -1.062 RESID 111 (V): H 9.031 9.031 9.182 -0.151 RESID 112 (A): N 131.550 131.550 131.612 -0.062 RESID 112 (A): HA 4.476 4.476 4.732 -0.256 RESID 112 (A): C 175.102 175.102 175.069 0.033 RESID 112 (A): CA 51.320 51.320 50.993 0.327 RESID 112 (A): CB 21.735 21.735 21.464 0.271 RESID 112 (A): H 7.809 7.809 8.413 -0.604 RESID 113 (Y): N 121.894 121.894 118.315 3.579 RESID 113 (Y): HA 4.651 4.651 4.625 0.026 RESID 113 (Y): C 174.863 174.863 175.606 -0.743 RESID 113 (Y): CA 56.660 56.660 57.249 -0.589 RESID 113 (Y): CB 37.563 37.563 40.563 -3.001 RESID 113 (Y): H 8.492 8.492 8.128 0.364 RESID 114 (V): N 123.672 123.672 124.263 -0.591 RESID 114 (V): HA 3.930 3.930 3.954 -0.024 RESID 114 (V): CA 62.703 62.703 62.817 -0.114 RESID 114 (V): CB 33.495 33.495 32.538 0.958 RESID 114 (V): H 7.800 7.800 8.334 -0.534 RESID 115 (Y): N 123.223 123.223 116.107 7.116 RESID 115 (Y): HA 4.673 4.673 4.776 -0.103 RESID 115 (Y): C 175.451 175.451 174.178 1.273 RESID 115 (Y): CA 56.944 56.944 56.587 0.357 RESID 115 (Y): CB 39.484 39.484 41.952 -2.468 RESID 115 (Y): H 8.378 8.378 7.418 0.960 RESID 116 (K): N 124.234 124.234 123.529 0.705 RESID 116 (K): HA 3.968 3.968 4.355 -0.387 RESID 116 (K): CA 57.835 57.835 56.751 1.085 RESID 116 (K): CB 31.949 31.949 31.337 0.612 RESID 116 (K): H 8.578 8.578 8.940 -0.362 RESID 117 (G): N 110.680 110.680 116.164 -5.484 RESID 117 (G): C 174.002 174.002 174.184 -0.182 RESID 117 (G): CA 45.400 45.400 45.218 0.182 RESID 117 (G): H 8.603 8.603 8.889 -0.286 RESID 118 (N): N 120.803 120.803 124.685 -3.882 RESID 118 (N): HA 5.258 5.258 4.998 0.260 RESID 118 (N): C 174.128 174.128 173.283 0.845 RESID 118 (N): CA 51.406 51.406 53.053 -1.647 RESID 118 (N): CB 38.360 38.360 37.799 0.561 RESID 118 (N): H 8.020 8.020 8.266 -0.246 RESID 119 (N): N 116.575 116.575 118.455 -1.880 RESID 119 (N): HA 4.964 4.964 4.891 0.073 RESID 119 (N): C 178.301 178.301 176.234 2.067 RESID 119 (N): CA 51.963 51.963 53.520 -1.557 RESID 119 (N): CB 39.192 39.192 39.663 -0.471 RESID 119 (N): H 7.791 7.791 8.179 -0.388 RESID 120 (T): N 123.638 123.638 117.624 6.014 RESID 120 (T): HA 3.881 3.881 4.223 -0.342 RESID 120 (T): C 177.331 177.331 175.127 2.204 RESID 120 (T): CA 69.069 69.069 65.845 3.224 RESID 120 (T): CB 66.798 66.798 68.824 -2.026 RESID 120 (T): H 10.486 10.486 8.210 2.276 RESID 121 (H): N 112.406 112.406 118.498 -6.092 RESID 121 (H): HA 5.501 5.501 4.794 0.707 RESID 121 (H): C 174.720 174.720 174.502 0.218 RESID 121 (H): CA 53.301 53.301 55.010 -1.709 RESID 121 (H): CB 28.956 28.956 30.176 -1.220 RESID 121 (H): H 6.954 6.954 8.139 -1.185 RESID 122 (E): N 120.570 120.570 122.233 -1.663 RESID 122 (E): HA 3.792 3.792 4.003 -0.211 RESID 122 (E): C 177.526 177.526 178.052 -0.526 RESID 122 (E): CA 61.439 61.439 60.240 1.199 RESID 122 (E): CB 29.788 29.788 29.741 0.046 RESID 122 (E): H 7.550 7.550 8.421 -0.871 RESID 123 (Q): N 117.758 117.758 117.394 0.364 RESID 123 (Q): HA 4.046 4.046 4.133 -0.087 RESID 123 (Q): C 178.659 178.659 178.243 0.416 RESID 123 (Q): CA 59.688 59.688 58.562 1.125 RESID 123 (Q): CB 27.381 27.381 27.719 -0.338 RESID 123 (Q): H 8.932 8.932 8.586 0.346 RESID 124 (L): N 121.592 121.592 121.420 0.172 RESID 124 (L): HA 4.120 4.120 4.109 0.011 RESID 124 (L): C 179.882 179.882 178.784 1.098 RESID 124 (L): CA 58.247 58.247 57.744 0.503 RESID 124 (L): CB 42.317 42.317 41.848 0.469 RESID 124 (L): H 7.862 7.862 7.698 0.164 RESID 125 (L): N 120.617 120.617 119.933 0.684 RESID 125 (L): HA 4.107 4.107 3.974 0.133 RESID 125 (L): C 178.796 178.796 178.843 -0.047 RESID 125 (L): CA 58.599 58.599 58.813 -0.214 RESID 125 (L): CB 40.975 40.975 41.630 -0.655 RESID 125 (L): H 7.940 7.940 7.999 -0.059 RESID 126 (R): N 119.859 119.859 119.721 0.138 RESID 126 (R): HA 4.112 4.112 4.043 0.069 RESID 126 (R): C 179.839 179.839 178.338 1.501 RESID 126 (R): CA 60.004 60.004 58.443 1.561 RESID 126 (R): CB 29.205 29.205 28.962 0.243 RESID 126 (R): H 9.028 9.028 8.780 0.248 RESID 127 (K): N 122.164 122.164 121.017 1.147 RESID 127 (K): HA 4.170 4.170 4.042 0.128 RESID 127 (K): CA 59.695 59.695 58.577 1.118 RESID 127 (K): CB 32.015 32.015 31.754 0.261 RESID 127 (K): H 8.191 8.191 8.360 -0.169 RESID 128 (A): N 123.083 123.083 122.337 0.746 RESID 128 (A): HA 4.284 4.284 4.050 0.234 RESID 128 (A): CA 55.044 55.044 55.319 -0.275 RESID 128 (A): CB 17.778 17.778 18.297 -0.520 RESID 128 (A): H 7.439 7.439 8.087 -0.648 RESID 129 (E): N 120.999 120.999 120.567 0.432 RESID 129 (E): HA 3.922 3.922 4.205 -0.283 RESID 129 (E): C 177.565 177.565 178.717 -1.152 RESID 129 (E): CA 59.139 59.139 59.345 -0.206 RESID 129 (E): CB 31.269 31.269 29.780 1.489 RESID 129 (E): H 8.414 8.414 8.570 -0.156 RESID 130 (A): N 119.599 119.599 121.300 -1.701 RESID 130 (A): HA 3.899 3.899 3.780 0.119 RESID 130 (A): C 181.135 181.135 179.749 1.386 RESID 130 (A): CA 54.863 54.863 55.029 -0.166 RESID 130 (A): CB 17.769 17.769 17.846 -0.077 RESID 130 (A): H 8.060 8.060 8.309 -0.249 RESID 131 (Q): N 118.451 118.451 119.410 -0.959 RESID 131 (Q): HA 4.034 4.034 3.960 0.074 RESID 131 (Q): C 177.391 177.391 177.868 -0.477 RESID 131 (Q): CA 58.663 58.663 58.700 -0.037 RESID 131 (Q): CB 28.102 28.102 28.426 -0.324 RESID 131 (Q): H 7.599 7.599 8.319 -0.720 RESID 132 (A): N 123.095 123.095 121.710 1.385 RESID 132 (A): HA 3.984 3.984 4.095 -0.111 RESID 132 (A): C 179.611 179.611 179.459 0.152 RESID 132 (A): CA 55.764 55.764 54.911 0.853 RESID 132 (A): CB 18.557 18.557 18.530 0.027 RESID 132 (A): H 8.031 8.031 8.248 -0.217 RESID 133 (K): N 117.258 117.258 118.479 -1.221 RESID 133 (K): HA 3.461 3.461 3.570 -0.109 RESID 133 (K): C 180.894 180.894 178.930 1.964 RESID 133 (K): CA 59.571 59.571 58.747 0.824 RESID 133 (K): CB 32.423 32.423 32.105 0.318 RESID 133 (K): H 8.226 8.226 7.846 0.380 RESID 134 (K): N 122.279 122.279 116.798 5.481 RESID 134 (K): HA 4.009 4.009 4.502 -0.493 RESID 134 (K): C 178.729 178.729 178.530 0.199 RESID 134 (K): CA 59.212 59.212 57.756 1.456 RESID 134 (K): CB 32.087 32.087 32.190 -0.103 RESID 134 (K): H 7.817 7.817 7.898 -0.081 RESID 135 (E): N 116.338 116.338 118.896 -2.558 RESID 135 (E): HA 4.091 4.091 4.209 -0.118 RESID 135 (E): C 174.666 174.666 177.140 -2.474 RESID 135 (E): CA 56.560 56.560 57.553 -0.993 RESID 135 (E): CB 29.941 29.941 30.413 -0.472 RESID 135 (E): H 7.657 7.657 7.949 -0.292 RESID 136 (K): N 116.887 116.887 116.333 0.554 RESID 136 (K): HA 3.600 3.600 4.099 -0.499 RESID 136 (K): C 175.151 175.151 174.890 0.261 RESID 136 (K): CA 56.863 56.863 56.584 0.279 RESID 136 (K): CB 29.098 29.098 29.750 -0.652 RESID 136 (K): H 7.885 7.885 8.106 -0.221 RESID 137 (L): N 117.258 117.258 121.356 -4.098 RESID 137 (L): HA 4.229 4.229 4.651 -0.422 RESID 137 (L): C 178.664 178.664 177.588 1.076 RESID 137 (L): CA 55.100 55.100 54.311 0.789 RESID 137 (L): CB 44.142 44.142 43.531 0.612 RESID 137 (L): H 7.722 7.722 8.579 -0.857 RESID 138 (N): N 119.244 119.244 122.669 -3.425 RESID 138 (N): HA 3.985 3.985 3.982 0.003 RESID 138 (N): C 176.547 176.547 177.129 -0.582 RESID 138 (N): CA 56.458 56.458 56.491 -0.033 RESID 138 (N): CB 38.752 38.752 36.735 2.017 RESID 138 (N): H 9.144 9.144 8.662 0.482 RESID 139 (I): N 124.011 124.011 115.368 8.643 RESID 139 (I): HA 3.368 3.368 3.913 -0.545 RESID 139 (I): C 175.472 175.472 178.021 -2.549 RESID 139 (I): CA 65.649 65.649 63.766 1.883 RESID 139 (I): CB 37.186 37.186 37.172 0.014 RESID 139 (I): H 8.423 8.423 7.515 0.908 RESID 140 (W): N 119.723 119.723 118.580 1.143 RESID 140 (W): HA 4.932 4.932 4.748 0.184 RESID 140 (W): C 176.277 176.277 176.617 -0.340 RESID 140 (W): CA 55.044 55.044 56.766 -1.722 RESID 140 (W): CB 29.976 29.976 30.363 -0.387 RESID 140 (W): H 7.839 7.839 7.955 -0.116 RESID 141 (S): N 116.042 116.042 112.463 3.579 RESID 141 (S): HA 4.288 4.288 4.511 -0.223 RESID 141 (S): C 175.270 175.270 174.899 0.371 RESID 141 (S): CA 59.847 59.847 59.893 -0.046 RESID 141 (S): CB 64.422 64.422 63.203 1.219 RESID 141 (S): H 8.099 8.099 7.415 0.684 RESID 142 (E): N 121.141 121.141 122.022 -0.881 RESID 142 (E): HA 4.488 4.488 4.196 0.292 RESID 142 (E): C 176.249 176.249 176.659 -0.410 RESID 142 (E): CA 56.047 56.047 59.157 -3.110 RESID 142 (E): CB 30.264 30.264 30.292 -0.028 RESID 142 (E): H 7.900 7.900 7.494 0.406 RESID 143 (D): N 121.032 121.032 113.723 7.309 RESID 143 (D): HA 4.673 4.673 4.638 0.035 RESID 143 (D): C 176.103 176.103 176.740 -0.637 RESID 143 (D): CA 54.669 54.669 55.331 -0.662 RESID 143 (D): CB 41.044 41.044 41.824 -0.780 RESID 143 (D): H 8.360 8.360 8.482 -0.122 RESID 144 (N): N 119.258 119.258 118.925 0.333 RESID 144 (N): HA 4.821 4.821 4.549 0.272 RESID 144 (N): C 175.291 175.291 176.127 -0.836 RESID 144 (N): CA 53.239 53.239 55.269 -2.030 RESID 144 (N): CB 39.067 39.067 38.349 0.718 RESID 144 (N): H 8.392 8.392 8.689 -0.297 RESID 145 (A): N 123.960 123.960 121.471 2.489 RESID 145 (A): HA 4.358 4.358 4.390 -0.032 RESID 145 (A): C 177.736 177.736 178.192 -0.456 RESID 145 (A): CA 53.042 53.042 52.751 0.291 RESID 145 (A): CB 19.247 19.247 20.092 -0.845 RESID 145 (A): H 8.252 8.252 7.857 0.395 RESID 146 (D): N 118.807 118.807 115.817 2.990 RESID 146 (D): HA 4.710 4.710 4.317 0.393 RESID 146 (D): C 176.455 176.455 175.549 0.906 RESID 146 (D): CA 54.246 54.246 55.748 -1.502 RESID 146 (D): CB 41.036 41.036 40.142 0.894 RESID 146 (D): H 8.347 8.347 8.608 -0.261 RESID 147 (S): N 115.948 115.948 107.480 8.468 RESID 147 (S): HA 4.504 4.504 4.464 0.040 RESID 147 (S): C 175.272 175.272 173.223 2.049 RESID 147 (S): CA 58.686 58.686 58.654 0.032 RESID 147 (S): CB 63.992 63.992 64.188 -0.196 RESID 147 (S): H 8.214 8.214 8.281 -0.067 RESID 148 (G): N 111.053 111.053 108.877 2.176 RESID 148 (G): CA 45.548 45.548 45.222 0.326 RESID 148 (G): H 8.471 8.471 7.315 1.156 N HA C CA CB H RESID 3 (S): 3.580 -0.044 1.279 0.641 -1.859 1.009 RESID 4 (T): 3.272 0.052 0.503 -0.360 0.663 -0.049 RESID 5 (K): 4.402 0.464 ----- -0.666 1.068 0.353 RESID 6 (K): ----- -0.048 0.257 0.692 -0.112 ----- RESID 7 (L): -2.882 0.424 -0.023 0.074 -0.630 -0.291 RESID 8 (H): -1.321 0.124 -0.834 0.721 0.479 0.924 RESID 9 (K): -2.749 -0.174 -0.067 -0.250 1.348 -0.176 RESID 10 (E): -2.772 0.168 ----- -0.435 -0.080 0.221 RESID 11 (P): ----- 0.072 0.140 0.545 0.739 ----- RESID 12 (A): -6.230 -0.770 -0.045 1.489 1.427 -0.987 RESID 13 (T): -7.775 0.038 0.176 -0.589 0.197 -0.539 RESID 14 (L): -4.601 -0.059 ----- 0.810 1.578 0.222 RESID 15 (I): -2.430 0.068 0.305 1.224 -0.684 -0.566 RESID 16 (K): -3.092 -0.001 -0.082 0.340 0.162 -0.056 RESID 17 (A): 0.083 0.192 -0.967 -0.850 -0.621 0.815 RESID 18 (I): 0.124 -0.101 -1.643 0.598 -0.324 -0.512 RESID 19 (D): 3.797 -0.188 0.186 -0.089 -4.245 0.045 RESID 20 (G): -6.139 ----- -0.796 1.643 ----- 0.635 RESID 21 (D): -15.395 0.342 0.492 -2.482 0.595 -0.204 RESID 22 (T): -0.983 0.887 1.317 -1.105 -0.255 -0.478 RESID 23 (V): -5.302 0.131 -2.027 -1.424 0.640 -0.264 RESID 24 (K): 0.316 0.190 -0.534 -0.170 1.529 0.352 RESID 25 (L): 2.165 -0.169 -1.283 0.439 -0.612 -0.103 RESID 26 (M): 0.448 -0.040 0.532 -0.690 -2.465 0.424 RESID 27 (Y): 0.526 0.038 -1.237 0.136 1.038 -0.466 RESID 28 (K): -2.770 -0.134 1.428 0.141 -1.590 0.045 RESID 29 (G): -0.367 ----- -0.587 0.641 ----- 0.048 RESID 30 (Q): -0.533 0.146 ----- -0.206 0.341 -0.233 RESID 31 (P): ----- 0.056 1.077 -0.542 -0.524 ----- RESID 32 (M): 1.494 -0.183 0.080 0.973 -0.103 0.295 RESID 33 (T): 2.766 -0.069 -1.741 1.436 1.070 0.402 RESID 34 (F): -1.768 0.550 -1.299 -2.283 2.477 -0.096 RESID 35 (R): 1.987 0.639 0.128 -1.521 -1.264 0.433 RESID 36 (L): -4.284 0.134 ----- 0.915 0.818 -0.680 RESID 37 (L): -1.887 0.019 -1.890 -0.472 2.504 0.172 RESID 38 (L): -5.988 0.212 -0.897 1.348 1.107 -0.081 RESID 39 (V): -9.518 0.638 0.735 -1.881 -0.499 -0.279 RESID 40 (D): -2.813 0.184 1.687 0.640 0.082 -0.078 RESID 41 (T): -4.673 0.000 ----- -0.716 -2.395 -0.013 RESID 42 (P): ----- -0.047 ----- 0.823 -0.125 ----- RESID 43 (E): 1.537 0.282 -0.342 -0.565 1.234 0.076 RESID 44 (T): 1.979 0.004 0.721 0.494 1.665 -0.119 RESID 45 (K): -0.329 -0.035 1.151 2.056 -1.790 0.679 RESID 46 (H): 3.377 -0.198 ----- 2.174 3.458 -0.120 RESID 47 (P): ----- -0.058 ----- 1.280 -0.683 ----- RESID 48 (K): -1.723 0.011 0.097 -0.650 0.286 0.135 RESID 49 (K): 3.340 -0.179 0.064 1.873 -1.753 0.866 RESID 50 (G): 2.141 ----- -1.627 -0.922 ----- -0.413 RESID 51 (V): 1.549 0.080 ----- 0.471 1.559 0.018 RESID 52 (E): 4.166 -0.092 ----- 1.329 -1.030 1.182 RESID 53 (K): ----- -0.190 ----- 1.121 2.650 ----- RESID 54 (Y): ----- -0.091 0.735 3.000 -0.158 ----- RESID 55 (G): 0.585 ----- ----- 1.651 ----- 0.930 RESID 56 (P): ----- 0.178 ----- -0.615 0.431 ----- RESID 57 (E): ----- 0.064 0.745 0.219 0.258 ----- RESID 58 (A): 1.731 0.198 -0.672 0.220 -0.069 0.609 RESID 59 (S): -2.970 -0.341 -2.332 0.109 -0.258 -0.418 RESID 60 (A): -0.983 -0.038 -0.293 0.049 0.144 0.395 RESID 61 (F): 2.412 -0.197 0.797 0.075 0.294 -0.451 RESID 62 (T): 3.546 -0.386 -2.309 0.308 -0.377 0.051 RESID 63 (K): -1.131 -0.441 -4.974 1.204 1.582 -0.570 RESID 64 (K): -4.109 0.046 0.547 0.351 0.124 -0.055 RESID 65 (M): -0.833 0.011 0.603 0.183 -0.205 -0.342 RESID 66 (V): -6.364 0.386 0.528 -0.853 0.107 0.186 RESID 67 (E): 3.140 -0.188 0.407 1.072 -0.906 0.741 RESID 68 (N): -3.329 0.077 -0.166 -1.400 -0.702 -0.718 RESID 69 (A): -0.642 0.157 1.052 -1.071 0.354 -1.080 RESID 70 (K): 4.934 0.056 1.079 1.380 -1.152 1.112 RESID 71 (K): 0.167 0.188 0.515 -0.169 2.020 1.453 RESID 72 (I): 0.746 0.404 0.457 -2.157 0.271 0.101 RESID 73 (E): -4.372 -0.215 -1.156 -0.704 3.037 -0.224 RESID 74 (V): 3.971 -0.584 0.214 0.526 -1.306 0.503 RESID 75 (E): 5.392 -0.263 0.149 -0.431 2.071 0.000 RESID 76 (F): 0.425 0.312 0.257 -0.685 0.548 0.631 RESID 77 (D): -0.466 0.571 1.314 -1.624 0.720 0.732 RESID 78 (K): 1.107 -0.173 0.515 1.252 0.739 1.970 RESID 79 (G): 2.866 ----- -0.326 -0.632 ----- -0.520 RESID 80 (Q): 7.007 -0.253 ----- 2.269 -1.872 0.159 RESID 81 (R): 6.249 -0.406 0.580 2.466 0.174 0.298 RESID 82 (T): -4.148 0.089 1.231 -1.533 0.797 -0.184 RESID 83 (D): -4.065 -0.351 1.253 -1.193 -0.614 -0.373 RESID 84 (K): -5.054 0.348 -0.265 -0.910 -0.203 -0.509 RESID 85 (Y): 0.567 0.018 0.727 -0.105 0.541 0.189 RESID 86 (G): -0.242 ----- 0.458 0.088 ----- 0.117 RESID 87 (R): 2.626 -0.062 ----- 0.728 -0.698 0.835 RESID 88 (G): -0.631 ----- -1.324 0.857 ----- -0.053 RESID 89 (L): -3.780 0.501 0.205 -1.415 1.265 -0.016 RESID 90 (A): -8.078 0.583 ----- -0.731 2.703 -0.129 RESID 91 (Y): 4.400 0.011 ----- -1.092 -2.567 0.421 RESID 92 (I): 0.718 0.299 ----- -0.645 -2.082 -1.313 RESID 93 (Y): -2.080 0.131 -0.068 0.593 0.136 0.240 RESID 94 (A): -0.488 0.366 -1.348 -0.416 1.633 0.069 RESID 95 (D): 2.823 0.174 -0.077 0.767 -1.047 0.368 RESID 96 (G): 0.562 ----- -0.285 0.326 ----- 1.253 RESID 97 (K): -0.939 0.117 0.035 -0.717 -0.094 -0.123 RESID 98 (M): -0.065 -0.546 0.632 0.420 1.792 0.462 RESID 99 (V): 7.716 0.037 -0.457 0.292 1.295 1.289 RESID 100 (N): -9.711 -0.169 -2.840 -0.725 -2.796 2.020 RESID 101 (E): -7.609 -0.253 -1.933 -0.474 1.856 -2.001 RESID 102 (A): 0.783 0.163 -0.180 0.013 -0.322 -0.584 RESID 103 (L): -3.407 -0.650 0.312 0.221 2.663 -0.045 RESID 104 (V): -1.917 -0.204 2.718 0.230 0.899 -1.543 RESID 105 (R): 2.871 -0.202 -1.988 -0.262 -1.258 1.130 RESID 106 (Q): -2.858 0.232 -0.742 -2.196 -0.571 -0.599 RESID 107 (G): 1.560 ----- -1.892 1.162 ----- 0.834 RESID 108 (L): -3.848 -0.100 -1.970 -0.065 2.290 -0.602 RESID 109 (A): -5.867 -0.893 -0.455 -0.368 2.001 -0.123 RESID 110 (K): 0.223 0.250 0.749 -0.495 -0.728 -0.249 RESID 111 (V): 0.130 0.204 1.818 1.231 -1.062 -0.151 RESID 112 (A): -0.062 -0.256 0.033 0.327 0.271 -0.604 RESID 113 (Y): 3.579 0.026 -0.743 -0.589 -3.001 0.364 RESID 114 (V): -0.591 -0.024 ----- -0.114 0.958 -0.534 RESID 115 (Y): 7.116 -0.103 1.273 0.357 -2.468 0.960 RESID 116 (K): 0.705 -0.387 ----- 1.085 0.612 -0.362 RESID 117 (G): -5.484 ----- -0.182 0.182 ----- -0.286 RESID 118 (N): -3.882 0.260 0.845 -1.647 0.561 -0.246 RESID 119 (N): -1.880 0.073 2.067 -1.557 -0.471 -0.388 RESID 120 (T): 6.014 -0.342 2.204 3.224 -2.026 2.276 RESID 121 (H): -6.092 0.707 0.218 -1.709 -1.220 -1.185 RESID 122 (E): -1.663 -0.211 -0.526 1.199 0.046 -0.871 RESID 123 (Q): 0.364 -0.087 0.416 1.125 -0.338 0.346 RESID 124 (L): 0.172 0.011 1.098 0.503 0.469 0.164 RESID 125 (L): 0.684 0.133 -0.047 -0.214 -0.655 -0.059 RESID 126 (R): 0.138 0.069 1.501 1.561 0.243 0.248 RESID 127 (K): 1.147 0.128 ----- 1.118 0.261 -0.169 RESID 128 (A): 0.746 0.234 ----- -0.275 -0.520 -0.648 RESID 129 (E): 0.432 -0.283 -1.152 -0.206 1.489 -0.156 RESID 130 (A): -1.701 0.119 1.386 -0.166 -0.077 -0.249 RESID 131 (Q): -0.959 0.074 -0.477 -0.037 -0.324 -0.720 RESID 132 (A): 1.385 -0.111 0.152 0.853 0.027 -0.217 RESID 133 (K): -1.221 -0.109 1.964 0.824 0.318 0.380 RESID 134 (K): 5.481 -0.493 0.199 1.456 -0.103 -0.081 RESID 135 (E): -2.558 -0.118 -2.474 -0.993 -0.472 -0.292 RESID 136 (K): 0.554 -0.499 0.261 0.279 -0.652 -0.221 RESID 137 (L): -4.098 -0.422 1.076 0.789 0.612 -0.857 RESID 138 (N): -3.425 0.003 -0.582 -0.033 2.017 0.482 RESID 139 (I): 8.643 -0.545 -2.549 1.883 0.014 0.908 RESID 140 (W): 1.143 0.184 -0.340 -1.722 -0.387 -0.116 RESID 141 (S): 3.579 -0.223 0.371 -0.046 1.219 0.684 RESID 142 (E): -0.881 0.292 -0.410 -3.110 -0.028 0.406 RESID 143 (D): 7.309 0.035 -0.637 -0.662 -0.780 -0.122 RESID 144 (N): 0.333 0.272 -0.836 -2.030 0.718 -0.297 RESID 145 (A): 2.489 -0.032 -0.456 0.291 -0.845 0.395 RESID 146 (D): 2.990 0.393 0.906 -1.502 0.894 -0.261 RESID 147 (S): 8.468 0.040 2.049 0.032 -0.196 -0.067 RESID 148 (G): 2.176 ----- ----- 0.326 ----- 1.156 DATA CS_STAT_INFO N RMS: 3.879 ppm Count: 137 Average Difference: 0.327 +/- 3.879 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 158 Average Difference: -0.033 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.180 ppm Count: 123 Average Difference: 0.054 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 147 Average Difference: -0.046 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 136 Average Difference: -0.114 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 137 Average Difference: -0.062 +/- 0.655 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.482 4.482 4.525 -0.043 RESID 2 (T): C 174.407 174.407 174.026 0.381 RESID 2 (T): CA 62.030 62.030 62.855 -0.826 RESID 2 (T): CB 69.882 69.882 69.165 0.717 RESID 3 (S): N 118.622 118.622 117.195 1.427 RESID 3 (S): HA 4.640 4.640 4.307 0.333 RESID 3 (S): C 174.835 174.835 173.313 1.522 RESID 3 (S): CA 58.043 58.043 58.474 -0.431 RESID 3 (S): CB 63.970 63.970 63.522 0.448 RESID 3 (S): H 8.500 8.500 8.476 0.024 RESID 4 (T): N 116.700 116.700 117.348 -0.648 RESID 4 (T): HA 4.423 4.423 4.701 -0.278 RESID 4 (T): C 174.484 174.484 172.950 1.534 RESID 4 (T): CA 61.829 61.829 62.025 -0.196 RESID 4 (T): CB 69.667 69.667 69.528 0.139 RESID 4 (T): H 8.289 8.289 8.125 0.164 RESID 5 (K): N 123.916 123.916 125.113 -1.197 RESID 5 (K): HA 4.417 4.417 4.452 -0.035 RESID 5 (K): CA 56.301 56.301 55.857 0.444 RESID 5 (K): CB 33.006 33.006 33.840 -0.834 RESID 5 (K): H 8.328 8.328 8.136 0.192 RESID 6 (K): HA 4.411 4.411 4.637 -0.226 RESID 6 (K): C 176.372 176.372 175.180 1.192 RESID 6 (K): CA 56.009 56.009 55.992 0.017 RESID 6 (K): CB 33.465 33.465 32.043 1.422 RESID 7 (L): N 122.350 122.350 123.016 -0.666 RESID 7 (L): HA 4.590 4.590 4.620 -0.030 RESID 7 (L): C 176.841 176.841 176.268 0.573 RESID 7 (L): CA 54.618 54.618 53.284 1.334 RESID 7 (L): CB 41.585 41.585 44.440 -2.855 RESID 7 (L): H 8.361 8.361 8.362 -0.001 RESID 8 (H): N 118.230 118.230 116.964 1.266 RESID 8 (H): HA 5.049 5.049 4.938 0.111 RESID 8 (H): C 173.507 173.507 173.961 -0.454 RESID 8 (H): CA 54.914 54.914 54.736 0.178 RESID 8 (H): CB 31.022 31.022 31.524 -0.502 RESID 8 (H): H 8.898 8.898 8.326 0.572 RESID 9 (K): N 124.021 124.021 126.515 -2.494 RESID 9 (K): HA 4.833 4.833 4.824 0.009 RESID 9 (K): C 176.474 176.474 176.421 0.053 RESID 9 (K): CA 56.061 56.061 56.329 -0.268 RESID 9 (K): CB 34.632 34.632 32.945 1.687 RESID 9 (K): H 8.525 8.525 8.812 -0.287 RESID 10 (E): N 122.999 122.999 126.122 -3.123 RESID 10 (E): HA 5.096 5.096 5.033 0.063 RESID 10 (E): CA 53.325 53.325 53.418 -0.093 RESID 10 (E): CB 33.120 33.120 32.254 0.866 RESID 10 (E): H 9.418 9.418 9.193 0.225 RESID 11 (P): HA 4.962 4.962 4.658 0.304 RESID 11 (P): C 175.482 175.482 175.222 0.260 RESID 11 (P): CA 63.174 63.174 62.900 0.274 RESID 11 (P): CB 33.036 33.036 32.295 0.741 RESID 12 (A): N 119.908 119.908 125.562 -5.654 RESID 12 (A): HA 5.054 5.054 5.683 -0.629 RESID 12 (A): C 175.561 175.561 175.695 -0.134 RESID 12 (A): CA 51.587 51.587 50.279 1.308 RESID 12 (A): CB 24.660 24.660 23.474 1.186 RESID 12 (A): H 8.125 8.125 9.061 -0.936 RESID 13 (T): N 109.028 109.028 114.321 -5.293 RESID 13 (T): HA 4.752 4.752 4.654 0.098 RESID 13 (T): C 174.132 174.132 173.449 0.683 RESID 13 (T): CA 60.511 60.511 61.380 -0.869 RESID 13 (T): CB 71.499 71.499 72.498 -0.999 RESID 13 (T): H 8.109 8.109 8.707 -0.598 RESID 14 (L): N 125.279 125.279 128.506 -3.227 RESID 14 (L): HA 4.175 4.175 4.281 -0.106 RESID 14 (L): CA 56.759 56.759 55.801 0.958 RESID 14 (L): CB 43.000 43.000 41.772 1.228 RESID 14 (L): H 9.200 9.200 8.858 0.342 RESID 15 (I): N 125.098 125.098 127.357 -2.259 RESID 15 (I): HA 4.279 4.279 4.213 0.066 RESID 15 (I): C 175.938 175.938 175.459 0.479 RESID 15 (I): CA 64.070 64.070 62.739 1.331 RESID 15 (I): CB 38.936 38.936 39.588 -0.652 RESID 15 (I): H 8.455 8.455 8.921 -0.466 RESID 16 (K): N 114.598 114.598 119.094 -4.496 RESID 16 (K): HA 4.484 4.484 4.492 -0.008 RESID 16 (K): C 174.173 174.173 174.443 -0.270 RESID 16 (K): CA 56.453 56.453 55.454 0.999 RESID 16 (K): CB 35.764 35.764 35.800 -0.036 RESID 16 (K): H 8.113 8.113 8.107 0.006 RESID 17 (A): N 129.739 129.739 129.232 0.507 RESID 17 (A): HA 4.514 4.514 4.457 0.057 RESID 17 (A): C 175.715 175.715 176.507 -0.792 RESID 17 (A): CA 52.382 52.382 52.563 -0.181 RESID 17 (A): CB 18.396 18.396 19.387 -0.991 RESID 17 (A): H 9.518 9.518 8.665 0.853 RESID 18 (I): N 123.773 123.773 122.293 1.480 RESID 18 (I): HA 4.142 4.142 4.238 -0.096 RESID 18 (I): C 175.319 175.319 177.071 -1.752 RESID 18 (I): CA 63.271 63.271 63.685 -0.414 RESID 18 (I): CB 38.304 38.304 39.302 -0.998 RESID 18 (I): H 8.068 8.068 8.731 -0.663 RESID 19 (D): N 119.123 119.123 117.101 2.022 RESID 19 (D): HA 4.694 4.694 5.042 -0.348 RESID 19 (D): C 176.994 176.994 176.971 0.023 RESID 19 (D): CA 53.808 53.808 53.800 0.007 RESID 19 (D): CB 39.792 39.792 43.584 -3.792 RESID 19 (D): H 8.355 8.355 8.465 -0.110 RESID 20 (G): N 104.035 104.035 110.186 -6.151 RESID 20 (G): C 173.282 173.282 174.716 -1.434 RESID 20 (G): CA 47.507 47.507 46.345 1.162 RESID 20 (G): H 8.663 8.663 7.805 0.858 RESID 21 (D): N 110.701 110.701 123.866 -13.165 RESID 21 (D): HA 4.992 4.992 4.506 0.486 RESID 21 (D): C 174.957 174.957 175.271 -0.314 RESID 21 (D): CA 51.485 51.485 55.906 -4.420 RESID 21 (D): CB 39.655 39.655 41.337 -1.682 RESID 21 (D): H 7.874 7.874 8.192 -0.318 RESID 22 (T): N 115.354 115.354 114.827 0.527 RESID 22 (T): HA 5.674 5.674 5.659 0.015 RESID 22 (T): C 174.220 174.220 173.373 0.847 RESID 22 (T): CA 61.689 61.689 61.282 0.407 RESID 22 (T): CB 70.238 70.238 71.757 -1.519 RESID 22 (T): H 7.612 7.612 7.525 0.087 RESID 23 (V): N 119.549 119.549 124.293 -4.744 RESID 23 (V): HA 4.677 4.677 4.782 -0.105 RESID 23 (V): C 172.225 172.225 174.249 -2.024 RESID 23 (V): CA 60.054 60.054 60.363 -0.309 RESID 23 (V): CB 36.323 36.323 36.114 0.209 RESID 23 (V): H 9.062 9.062 9.404 -0.342 RESID 24 (K): N 127.206 127.206 123.593 3.613 RESID 24 (K): HA 5.466 5.466 5.338 0.128 RESID 24 (K): C 175.280 175.280 175.483 -0.203 RESID 24 (K): CA 55.910 55.910 55.491 0.419 RESID 24 (K): CB 34.644 34.644 34.156 0.488 RESID 24 (K): H 9.493 9.493 9.112 0.381 RESID 25 (L): N 127.186 127.186 124.898 2.288 RESID 25 (L): HA 5.264 5.264 5.334 -0.070 RESID 25 (L): C 174.627 174.627 175.695 -1.068 RESID 25 (L): CA 53.127 53.127 52.922 0.205 RESID 25 (L): CB 45.613 45.613 46.039 -0.426 RESID 25 (L): H 9.437 9.437 9.585 -0.148 RESID 26 (M): N 122.117 122.117 122.030 0.087 RESID 26 (M): HA 4.902 4.902 4.967 -0.065 RESID 26 (M): C 175.255 175.255 174.541 0.714 RESID 26 (M): CA 54.677 54.677 55.084 -0.407 RESID 26 (M): CB 31.535 31.535 33.681 -2.146 RESID 26 (M): H 9.588 9.588 9.165 0.423 RESID 27 (Y): N 129.782 129.782 129.170 0.612 RESID 27 (Y): HA 5.092 5.092 5.236 -0.144 RESID 27 (Y): C 173.942 173.942 174.995 -1.053 RESID 27 (Y): CA 56.815 56.815 56.756 0.059 RESID 27 (Y): CB 41.879 41.879 41.138 0.741 RESID 27 (Y): H 9.119 9.119 9.581 -0.462 RESID 28 (K): N 127.348 127.348 129.885 -2.537 RESID 28 (K): HA 3.635 3.635 3.778 -0.143 RESID 28 (K): C 177.023 177.023 175.882 1.141 RESID 28 (K): CA 57.440 57.440 56.655 0.785 RESID 28 (K): CB 29.652 29.652 30.715 -1.063 RESID 28 (K): H 9.333 9.333 9.009 0.324 RESID 29 (G): N 102.375 102.375 102.486 -0.111 RESID 29 (G): C 173.798 173.798 174.198 -0.400 RESID 29 (G): CA 45.520 45.520 44.881 0.639 RESID 29 (G): H 8.458 8.458 8.491 -0.033 RESID 30 (Q): N 118.999 118.999 118.470 0.529 RESID 30 (Q): HA 5.084 5.084 4.883 0.201 RESID 30 (Q): CA 52.423 52.423 52.171 0.252 RESID 30 (Q): CB 31.475 31.475 30.117 1.358 RESID 30 (Q): H 7.855 7.855 8.202 -0.347 RESID 31 (P): HA 4.918 4.918 4.940 -0.022 RESID 31 (P): C 177.349 177.349 176.120 1.229 RESID 31 (P): CA 62.618 62.618 62.924 -0.306 RESID 31 (P): CB 31.903 31.903 32.458 -0.555 RESID 32 (M): N 125.934 125.934 125.360 0.574 RESID 32 (M): HA 4.695 4.695 4.903 -0.208 RESID 32 (M): C 174.400 174.400 174.275 0.125 RESID 32 (M): CA 55.951 55.951 54.691 1.260 RESID 32 (M): CB 37.053 37.053 37.430 -0.377 RESID 32 (M): H 9.616 9.616 9.390 0.226 RESID 33 (T): N 123.785 123.785 117.495 6.290 RESID 33 (T): HA 4.608 4.608 5.194 -0.586 RESID 33 (T): C 172.988 172.988 174.695 -1.707 RESID 33 (T): CA 63.782 63.782 61.878 1.904 RESID 33 (T): CB 68.472 68.472 69.013 -0.541 RESID 33 (T): H 8.964 8.964 8.367 0.597 RESID 34 (F): N 125.608 125.608 125.173 0.435 RESID 34 (F): HA 5.065 5.065 4.843 0.222 RESID 34 (F): C 173.983 173.983 174.437 -0.454 RESID 34 (F): CA 57.259 57.259 57.249 0.010 RESID 34 (F): CB 42.491 42.491 43.212 -0.721 RESID 34 (F): H 9.592 9.592 9.583 0.009 RESID 35 (R): N 122.822 122.822 121.623 1.199 RESID 35 (R): HA 5.309 5.309 5.426 -0.117 RESID 35 (R): C 175.314 175.314 175.570 -0.256 RESID 35 (R): CA 52.407 52.407 53.370 -0.963 RESID 35 (R): CB 32.713 32.713 34.374 -1.661 RESID 35 (R): H 9.564 9.564 9.226 0.338 RESID 36 (L): N 122.916 122.916 127.598 -4.682 RESID 36 (L): HA 4.430 4.430 4.272 0.158 RESID 36 (L): CA 55.448 55.448 54.743 0.705 RESID 36 (L): CB 41.818 41.818 41.175 0.643 RESID 36 (L): H 8.405 8.405 8.704 -0.299 RESID 37 (L): N 124.886 124.886 127.343 -2.457 RESID 37 (L): HA 4.003 4.003 4.124 -0.121 RESID 37 (L): C 175.160 175.160 177.140 -1.980 RESID 37 (L): CA 55.710 55.710 56.413 -0.703 RESID 37 (L): CB 44.493 44.493 42.378 2.115 RESID 37 (L): H 7.790 7.790 7.803 -0.013 RESID 38 (L): N 112.478 112.478 118.861 -6.383 RESID 38 (L): HA 4.207 4.207 4.031 0.176 RESID 38 (L): C 174.912 174.912 175.661 -0.749 RESID 38 (L): CA 57.024 57.024 55.678 1.346 RESID 38 (L): CB 40.696 40.696 39.663 1.034 RESID 38 (L): H 8.427 8.427 8.578 -0.151 RESID 39 (V): N 109.163 109.163 118.172 -9.009 RESID 39 (V): HA 5.233 5.233 4.511 0.722 RESID 39 (V): C 174.471 174.471 173.871 0.600 RESID 39 (V): CA 59.038 59.038 60.934 -1.897 RESID 39 (V): CB 35.158 35.158 35.482 -0.324 RESID 39 (V): H 7.051 7.051 7.322 -0.271 RESID 40 (D): N 123.141 123.141 122.547 0.594 RESID 40 (D): HA 5.102 5.102 4.956 0.146 RESID 40 (D): C 176.364 176.364 175.011 1.353 RESID 40 (D): CA 53.329 53.329 52.441 0.888 RESID 40 (D): CB 43.165 43.165 43.047 0.118 RESID 40 (D): H 8.909 8.909 8.938 -0.029 RESID 41 (T): N 117.323 117.323 117.438 -0.115 RESID 41 (T): HA 4.826 4.826 5.089 -0.263 RESID 41 (T): CA 58.999 58.999 58.819 0.180 RESID 41 (T): CB 68.107 68.107 69.530 -1.423 RESID 41 (T): H 8.137 8.137 8.123 0.014 RESID 42 (P): HA 4.463 4.463 4.574 -0.111 RESID 42 (P): CA 63.196 63.196 62.148 1.048 RESID 42 (P): CB 32.162 32.162 32.460 -0.298 RESID 43 (E): N 121.674 121.674 118.220 3.454 RESID 43 (E): HA 4.426 4.426 4.376 0.050 RESID 43 (E): C 176.472 176.472 176.160 0.312 RESID 43 (E): CA 56.377 56.377 55.926 0.451 RESID 43 (E): CB 31.043 31.043 30.030 1.013 RESID 43 (E): H 8.511 8.511 8.654 -0.143 RESID 44 (T): N 113.782 113.782 120.665 -6.883 RESID 44 (T): HA 4.368 4.368 4.378 -0.010 RESID 44 (T): C 174.776 174.776 173.473 1.303 RESID 44 (T): CA 62.354 62.354 62.906 -0.552 RESID 44 (T): CB 69.528 69.528 67.135 2.393 RESID 44 (T): H 8.400 8.400 8.717 -0.317 RESID 45 (K): N 122.757 122.757 123.181 -0.424 RESID 45 (K): HA 4.407 4.407 4.373 0.034 RESID 45 (K): C 176.159 176.159 174.945 1.214 RESID 45 (K): CA 56.301 56.301 54.539 1.762 RESID 45 (K): CB 32.948 32.948 35.238 -2.290 RESID 45 (K): H 8.266 8.266 7.620 0.646 RESID 46 (H): N 122.430 122.430 120.341 2.089 RESID 46 (H): HA 4.435 4.435 4.662 -0.227 RESID 46 (H): CA 56.026 56.026 54.588 1.438 RESID 46 (H): CB 33.392 33.392 29.570 3.822 RESID 46 (H): H 8.228 8.228 8.234 -0.006 RESID 47 (P): HA 4.391 4.391 4.465 -0.074 RESID 47 (P): CA 63.892 63.892 62.389 1.503 RESID 47 (P): CB 32.037 32.037 31.263 0.774 RESID 48 (K): N 120.187 120.187 119.558 0.629 RESID 48 (K): HA 4.417 4.417 4.202 0.215 RESID 48 (K): C 176.783 176.783 177.025 -0.242 RESID 48 (K): CA 56.710 56.710 56.359 0.351 RESID 48 (K): CB 33.343 33.343 32.592 0.751 RESID 48 (K): H 8.649 8.649 7.854 0.795 RESID 49 (K): N 120.562 120.562 119.693 0.869 RESID 49 (K): HA 4.322 4.322 4.528 -0.206 RESID 49 (K): C 176.543 176.543 176.224 0.319 RESID 49 (K): CA 56.758 56.758 55.363 1.395 RESID 49 (K): CB 33.024 33.024 32.983 0.041 RESID 49 (K): H 8.433 8.433 7.382 1.051 RESID 50 (G): N 110.519 110.519 110.993 -0.474 RESID 50 (G): C 173.447 173.447 174.929 -1.482 RESID 50 (G): CA 45.611 45.611 46.689 -1.078 RESID 50 (G): H 8.484 8.484 8.728 -0.244 RESID 51 (V): N 118.969 118.969 114.216 4.753 RESID 51 (V): HA 4.219 4.219 3.982 0.237 RESID 51 (V): CA 62.334 62.334 64.027 -1.693 RESID 51 (V): CB 32.642 32.642 30.466 2.175 RESID 51 (V): H 7.978 7.978 8.009 -0.031 RESID 52 (E): N 124.443 124.443 119.263 5.180 RESID 52 (E): HA 4.312 4.312 4.504 -0.192 RESID 52 (E): CA 56.608 56.608 57.121 -0.513 RESID 52 (E): CB 30.119 30.119 32.287 -2.168 RESID 52 (E): H 8.586 8.586 7.615 0.971 RESID 53 (K): HA 4.036 4.036 4.577 -0.541 RESID 53 (K): CA 58.086 58.086 55.360 2.726 RESID 53 (K): CB 32.539 32.539 32.663 -0.124 RESID 54 (Y): HA 4.463 4.463 4.577 -0.114 RESID 54 (Y): C 176.377 176.377 175.703 0.674 RESID 54 (Y): CA 61.025 61.025 58.237 2.788 RESID 54 (Y): CB 36.993 36.993 38.021 -1.028 RESID 55 (G): N 109.310 109.310 109.756 -0.446 RESID 55 (G): CA 48.664 48.664 47.176 1.488 RESID 55 (G): H 8.707 8.707 8.391 0.316 RESID 56 (P): HA 4.387 4.387 4.217 0.170 RESID 56 (P): CA 65.114 65.114 65.414 -0.300 RESID 56 (P): CB 31.784 31.784 31.209 0.575 RESID 57 (E): HA 4.196 4.196 4.273 -0.077 RESID 57 (E): C 179.340 179.340 178.566 0.774 RESID 57 (E): CA 59.930 59.930 58.902 1.028 RESID 57 (E): CB 28.969 28.969 28.977 -0.009 RESID 58 (A): N 124.556 124.556 123.871 0.685 RESID 58 (A): HA 4.220 4.220 3.996 0.224 RESID 58 (A): C 178.846 178.846 179.608 -0.762 RESID 58 (A): CA 55.841 55.841 55.587 0.254 RESID 58 (A): CB 18.220 18.220 18.179 0.041 RESID 58 (A): H 8.871 8.871 8.126 0.745 RESID 59 (S): N 111.761 111.761 114.043 -2.282 RESID 59 (S): HA 3.785 3.785 4.199 -0.414 RESID 59 (S): C 174.150 174.150 176.424 -2.274 RESID 59 (S): CA 61.932 61.932 61.735 0.197 RESID 59 (S): CB 62.774 62.774 63.027 -0.253 RESID 59 (S): H 8.213 8.213 8.486 -0.273 RESID 60 (A): N 122.832 122.832 123.476 -0.644 RESID 60 (A): HA 4.103 4.103 4.137 -0.034 RESID 60 (A): C 179.191 179.191 178.987 0.204 RESID 60 (A): CA 55.009 55.009 54.623 0.386 RESID 60 (A): CB 18.317 18.317 18.400 -0.083 RESID 60 (A): H 8.210 8.210 7.617 0.593 RESID 61 (F): N 121.669 121.669 120.099 1.570 RESID 61 (F): HA 4.077 4.077 4.252 -0.175 RESID 61 (F): C 178.125 178.125 177.079 1.046 RESID 61 (F): CA 61.852 61.852 62.195 -0.343 RESID 61 (F): CB 39.877 39.877 39.526 0.351 RESID 61 (F): H 8.295 8.295 8.836 -0.541 RESID 62 (T): N 120.225 120.225 117.104 3.121 RESID 62 (T): HA 3.599 3.599 3.960 -0.361 RESID 62 (T): C 174.238 174.238 176.237 -1.999 RESID 62 (T): CA 67.533 67.533 67.811 -0.278 RESID 62 (T): CB 68.254 68.254 68.335 -0.081 RESID 62 (T): H 8.681 8.681 8.755 -0.074 RESID 63 (K): N 119.884 119.884 121.609 -1.725 RESID 63 (K): HA 3.605 3.605 3.896 -0.291 RESID 63 (K): C 173.665 173.665 178.359 -4.694 RESID 63 (K): CA 60.215 60.215 59.836 0.379 RESID 63 (K): CB 33.192 33.192 32.520 0.672 RESID 63 (K): H 7.858 7.858 8.448 -0.590 RESID 64 (K): N 117.227 117.227 119.918 -2.691 RESID 64 (K): HA 3.997 3.997 3.983 0.014 RESID 64 (K): C 178.880 178.880 178.876 0.004 RESID 64 (K): CA 59.289 59.289 58.757 0.532 RESID 64 (K): CB 31.934 31.934 31.329 0.605 RESID 64 (K): H 7.942 7.942 7.999 -0.057 RESID 65 (M): N 116.143 116.143 119.533 -3.390 RESID 65 (M): HA 3.949 3.949 3.933 0.016 RESID 65 (M): C 179.224 179.224 178.451 0.773 RESID 65 (M): CA 59.703 59.703 59.499 0.204 RESID 65 (M): CB 32.393 32.393 32.579 -0.186 RESID 65 (M): H 7.732 7.732 8.231 -0.499 RESID 66 (V): N 107.852 107.852 114.458 -6.606 RESID 66 (V): HA 4.180 4.180 3.722 0.458 RESID 66 (V): C 177.615 177.615 177.535 0.080 RESID 66 (V): CA 64.193 64.193 65.467 -1.274 RESID 66 (V): CB 31.407 31.407 30.616 0.791 RESID 66 (V): H 8.213 8.213 8.350 -0.137 RESID 67 (E): N 120.866 120.866 118.761 2.105 RESID 67 (E): HA 3.992 3.992 4.085 -0.093 RESID 67 (E): C 178.043 178.043 177.938 0.105 RESID 67 (E): CA 59.161 59.161 58.780 0.381 RESID 67 (E): CB 29.211 29.211 30.137 -0.926 RESID 67 (E): H 8.733 8.733 8.331 0.402 RESID 68 (N): N 113.484 113.484 115.299 -1.815 RESID 68 (N): HA 4.724 4.724 4.673 0.051 RESID 68 (N): C 174.582 174.582 175.448 -0.866 RESID 68 (N): CA 53.285 53.285 53.396 -0.111 RESID 68 (N): CB 39.041 39.041 38.910 0.131 RESID 68 (N): H 7.391 7.391 8.051 -0.660 RESID 69 (A): N 121.224 121.224 122.536 -1.312 RESID 69 (A): HA 4.561 4.561 4.235 0.326 RESID 69 (A): C 177.905 177.905 177.539 0.366 RESID 69 (A): CA 51.384 51.384 52.421 -1.037 RESID 69 (A): CB 19.518 19.518 19.204 0.314 RESID 69 (A): H 6.741 6.741 7.873 -1.133 RESID 70 (K): N 125.468 125.468 122.139 3.329 RESID 70 (K): HA 4.425 4.425 4.312 0.113 RESID 70 (K): C 177.885 177.885 176.642 1.243 RESID 70 (K): CA 57.736 57.736 56.394 1.343 RESID 70 (K): CB 32.103 32.103 33.014 -0.911 RESID 70 (K): H 10.156 10.156 8.427 1.729 RESID 71 (K): N 121.387 121.387 120.995 0.392 RESID 71 (K): HA 4.699 4.699 4.490 0.209 RESID 71 (K): C 174.843 174.843 174.224 0.619 RESID 71 (K): CA 55.486 55.486 55.750 -0.264 RESID 71 (K): CB 35.422 35.422 33.144 2.278 RESID 71 (K): H 8.944 8.944 7.561 1.383 RESID 72 (I): N 128.915 128.915 128.445 0.470 RESID 72 (I): HA 5.313 5.313 5.104 0.209 RESID 72 (I): C 175.493 175.493 174.852 0.641 RESID 72 (I): CA 58.582 58.582 60.617 -2.035 RESID 72 (I): CB 38.374 38.374 38.399 -0.025 RESID 72 (I): H 8.976 8.976 8.907 0.069 RESID 73 (E): N 123.163 123.163 127.442 -4.279 RESID 73 (E): HA 5.306 5.306 5.348 -0.042 RESID 73 (E): C 175.062 175.062 175.481 -0.419 RESID 73 (E): CA 53.777 53.777 54.433 -0.656 RESID 73 (E): CB 36.075 36.075 34.124 1.951 RESID 73 (E): H 8.806 8.806 9.008 -0.202 RESID 74 (V): N 117.264 117.264 114.192 3.072 RESID 74 (V): HA 4.718 4.718 5.313 -0.595 RESID 74 (V): C 174.391 174.391 174.143 0.248 RESID 74 (V): CA 59.644 59.644 59.084 0.560 RESID 74 (V): CB 34.785 34.785 36.161 -1.376 RESID 74 (V): H 9.590 9.590 9.189 0.401 RESID 75 (E): N 126.484 126.484 120.608 5.876 RESID 75 (E): HA 5.177 5.177 5.519 -0.342 RESID 75 (E): C 175.683 175.683 175.442 0.241 RESID 75 (E): CA 54.615 54.615 55.122 -0.507 RESID 75 (E): CB 35.765 35.765 33.892 1.873 RESID 75 (E): H 8.882 8.882 8.822 0.060 RESID 76 (F): N 126.660 126.660 126.314 0.346 RESID 76 (F): HA 4.800 4.800 4.613 0.187 RESID 76 (F): C 175.457 175.457 175.380 0.077 RESID 76 (F): CA 59.519 59.519 59.895 -0.376 RESID 76 (F): CB 40.069 40.069 39.658 0.411 RESID 76 (F): H 8.904 8.904 8.408 0.496 RESID 77 (D): N 123.426 123.426 125.009 -1.583 RESID 77 (D): HA 5.321 5.321 4.636 0.685 RESID 77 (D): C 177.183 177.183 175.880 1.303 RESID 77 (D): CA 51.645 51.645 53.744 -2.099 RESID 77 (D): CB 43.610 43.610 42.522 1.088 RESID 77 (D): H 9.452 9.452 8.722 0.730 RESID 78 (K): N 118.829 118.829 117.838 0.991 RESID 78 (K): HA 4.396 4.396 4.497 -0.101 RESID 78 (K): C 177.349 177.349 176.893 0.456 RESID 78 (K): CA 57.229 57.229 56.437 0.792 RESID 78 (K): CB 33.329 33.329 32.707 0.622 RESID 78 (K): H 10.569 10.569 8.551 2.018 RESID 79 (G): N 111.632 111.632 109.436 2.196 RESID 79 (G): C 173.794 173.794 174.184 -0.390 RESID 79 (G): CA 44.804 44.804 45.891 -1.087 RESID 79 (G): H 8.216 8.216 8.794 -0.578 RESID 80 (Q): N 122.926 122.926 115.816 7.110 RESID 80 (Q): HA 4.252 4.252 4.462 -0.210 RESID 80 (Q): CA 57.123 57.123 54.715 2.408 RESID 80 (Q): CB 29.650 29.650 31.437 -1.787 RESID 80 (Q): H 8.337 8.337 7.913 0.424 RESID 81 (R): N 123.309 123.309 117.595 5.714 RESID 81 (R): HA 4.645 4.645 4.982 -0.337 RESID 81 (R): C 176.084 176.084 175.706 0.378 RESID 81 (R): CA 58.345 58.345 56.248 2.098 RESID 81 (R): CB 32.240 32.240 32.311 -0.071 RESID 81 (R): H 8.713 8.713 8.453 0.260 RESID 82 (T): N 106.055 106.055 109.622 -3.567 RESID 82 (T): HA 5.592 5.592 5.329 0.263 RESID 82 (T): C 174.910 174.910 173.617 1.293 RESID 82 (T): CA 58.166 58.166 59.819 -1.653 RESID 82 (T): CB 72.469 72.469 71.772 0.697 RESID 82 (T): H 7.335 7.335 7.600 -0.265 RESID 83 (D): N 120.787 120.787 124.751 -3.964 RESID 83 (D): HA 4.640 4.640 5.085 -0.445 RESID 83 (D): C 178.627 178.627 177.722 0.905 RESID 83 (D): CA 51.933 51.933 52.730 -0.797 RESID 83 (D): CB 41.885 41.885 42.343 -0.458 RESID 83 (D): H 8.655 8.655 9.110 -0.455 RESID 84 (K): N 116.701 116.701 121.476 -4.775 RESID 84 (K): HA 4.116 4.116 3.876 0.240 RESID 84 (K): C 176.494 176.494 177.553 -1.059 RESID 84 (K): CA 58.187 58.187 59.010 -0.822 RESID 84 (K): CB 31.678 31.678 31.885 -0.207 RESID 84 (K): H 8.257 8.257 8.718 -0.461 RESID 85 (Y): N 118.715 118.715 118.422 0.293 RESID 85 (Y): HA 4.656 4.656 4.586 0.070 RESID 85 (Y): C 176.176 176.176 175.165 1.011 RESID 85 (Y): CA 56.990 56.990 57.456 -0.466 RESID 85 (Y): CB 38.101 38.101 38.323 -0.222 RESID 85 (Y): H 7.976 7.976 7.808 0.168 RESID 86 (G): N 108.266 108.266 108.335 -0.069 RESID 86 (G): C 174.574 174.574 174.106 0.468 RESID 86 (G): CA 45.403 45.403 45.180 0.223 RESID 86 (G): H 8.144 8.144 7.936 0.208 RESID 87 (R): N 121.307 121.307 118.856 2.451 RESID 87 (R): HA 4.464 4.464 4.245 0.219 RESID 87 (R): CA 55.764 55.764 54.674 1.090 RESID 87 (R): CB 29.865 29.865 30.573 -0.708 RESID 87 (R): H 8.556 8.556 7.901 0.655 RESID 88 (G): N 108.424 108.424 109.522 -1.098 RESID 88 (G): C 171.877 171.877 173.202 -1.325 RESID 88 (G): CA 45.183 45.183 44.379 0.804 RESID 88 (G): H 8.742 8.742 8.623 0.119 RESID 89 (L): N 125.655 125.655 129.425 -3.770 RESID 89 (L): HA 5.125 5.125 4.693 0.432 RESID 89 (L): C 174.896 174.896 174.754 0.142 RESID 89 (L): CA 52.929 52.929 54.386 -1.457 RESID 89 (L): CB 42.254 42.254 41.052 1.202 RESID 89 (L): H 8.375 8.375 8.479 -0.104 RESID 90 (A): N 120.586 120.586 128.818 -8.232 RESID 90 (A): HA 4.879 4.879 4.369 0.510 RESID 90 (A): CA 50.676 50.676 51.355 -0.680 RESID 90 (A): CB 24.088 24.088 21.381 2.708 RESID 90 (A): H 7.650 7.650 7.895 -0.245 RESID 91 (Y): N 122.541 122.541 119.826 2.715 RESID 91 (Y): HA 4.625 4.625 4.646 -0.021 RESID 91 (Y): CA 57.220 57.220 57.107 0.113 RESID 91 (Y): CB 37.680 37.680 40.160 -2.480 RESID 91 (Y): H 9.041 9.041 8.634 0.407 RESID 92 (I): N 122.322 122.322 125.886 -3.564 RESID 92 (I): HA 4.982 4.982 4.703 0.279 RESID 92 (I): CA 58.673 58.673 59.481 -0.808 RESID 92 (I): CB 39.076 39.076 41.386 -2.310 RESID 92 (I): H 7.964 7.964 8.520 -0.556 RESID 93 (Y): N 126.246 126.246 128.231 -1.985 RESID 93 (Y): HA 5.128 5.128 5.172 -0.044 RESID 93 (Y): C 174.031 174.031 174.266 -0.235 RESID 93 (Y): CA 56.366 56.366 55.705 0.661 RESID 93 (Y): CB 41.485 41.485 41.575 -0.090 RESID 93 (Y): H 9.580 9.580 9.383 0.197 RESID 94 (A): N 125.768 125.768 126.328 -0.560 RESID 94 (A): HA 5.014 5.014 4.918 0.096 RESID 94 (A): C 175.800 175.800 177.023 -1.223 RESID 94 (A): CA 49.864 49.864 50.179 -0.315 RESID 94 (A): CB 21.065 21.065 19.906 1.159 RESID 94 (A): H 9.331 9.331 9.269 0.062 RESID 95 (D): N 127.351 127.351 124.593 2.758 RESID 95 (D): HA 4.454 4.454 4.327 0.127 RESID 95 (D): C 176.241 176.241 176.518 -0.277 RESID 95 (D): CA 56.444 56.444 55.507 0.937 RESID 95 (D): CB 39.527 39.527 40.754 -1.227 RESID 95 (D): H 9.754 9.754 9.487 0.267 RESID 96 (G): N 103.093 103.093 102.618 0.475 RESID 96 (G): C 173.943 173.943 174.220 -0.277 RESID 96 (G): CA 45.420 45.420 45.069 0.351 RESID 96 (G): H 9.375 9.375 8.086 1.289 RESID 97 (K): N 121.466 121.466 122.263 -0.797 RESID 97 (K): HA 4.656 4.656 4.606 0.050 RESID 97 (K): C 176.030 176.030 176.211 -0.181 RESID 97 (K): CA 54.308 54.308 55.012 -0.704 RESID 97 (K): CB 33.006 33.006 33.377 -0.370 RESID 97 (K): H 7.903 7.903 8.150 -0.247 RESID 98 (M): N 126.854 126.854 125.932 0.922 RESID 98 (M): HA 3.904 3.904 4.517 -0.613 RESID 98 (M): C 177.607 177.607 176.790 0.817 RESID 98 (M): CA 56.169 56.169 56.125 0.044 RESID 98 (M): CB 34.313 34.313 32.618 1.695 RESID 98 (M): H 9.388 9.388 8.973 0.415 RESID 99 (V): N 135.714 135.714 127.951 7.763 RESID 99 (V): HA 3.767 3.767 3.702 0.065 RESID 99 (V): C 177.330 177.330 177.782 -0.452 RESID 99 (V): CA 65.802 65.802 66.115 -0.313 RESID 99 (V): CB 32.399 32.399 31.146 1.253 RESID 99 (V): H 10.155 10.155 8.995 1.160 RESID 100 (N): N 108.650 108.650 118.030 -9.380 RESID 100 (N): HA 4.104 4.104 4.235 -0.131 RESID 100 (N): C 174.261 174.261 177.061 -2.800 RESID 100 (N): CA 56.866 56.866 57.025 -0.159 RESID 100 (N): CB 34.997 34.997 37.238 -2.241 RESID 100 (N): H 9.728 9.728 7.979 1.749 RESID 101 (E): N 113.125 113.125 120.999 -7.874 RESID 101 (E): HA 3.673 3.673 3.929 -0.256 RESID 101 (E): C 176.245 176.245 178.253 -2.008 RESID 101 (E): CA 59.006 59.006 59.147 -0.141 RESID 101 (E): CB 31.192 31.192 29.588 1.604 RESID 101 (E): H 6.161 6.161 7.979 -1.818 RESID 102 (A): N 122.433 122.433 122.243 0.190 RESID 102 (A): HA 4.197 4.197 4.059 0.138 RESID 102 (A): C 179.545 179.545 180.052 -0.507 RESID 102 (A): CA 55.275 55.275 55.278 -0.003 RESID 102 (A): CB 18.324 18.324 18.402 -0.078 RESID 102 (A): H 7.894 7.894 8.462 -0.568 RESID 103 (L): N 116.682 116.682 119.088 -2.406 RESID 103 (L): HA 3.349 3.349 3.883 -0.534 RESID 103 (L): C 178.733 178.733 178.716 0.017 RESID 103 (L): CA 58.063 58.063 57.944 0.118 RESID 103 (L): CB 44.934 44.934 41.390 3.544 RESID 103 (L): H 8.192 8.192 8.352 -0.160 RESID 104 (V): N 116.622 116.622 118.544 -1.922 RESID 104 (V): HA 3.909 3.909 3.954 -0.045 RESID 104 (V): C 180.472 180.472 177.503 2.969 RESID 104 (V): CA 65.112 65.112 64.726 0.386 RESID 104 (V): CB 32.043 32.043 31.595 0.448 RESID 104 (V): H 6.893 6.893 8.466 -1.573 RESID 105 (R): N 122.916 122.916 119.653 3.263 RESID 105 (R): HA 4.223 4.223 4.445 -0.222 RESID 105 (R): C 175.960 175.960 177.827 -1.867 RESID 105 (R): CA 57.067 57.067 57.221 -0.154 RESID 105 (R): CB 28.562 28.562 30.108 -1.546 RESID 105 (R): H 9.198 9.198 8.117 1.081 RESID 106 (Q): N 112.792 112.792 115.611 -2.819 RESID 106 (Q): HA 4.359 4.359 4.156 0.203 RESID 106 (Q): C 175.821 175.821 176.920 -1.099 RESID 106 (Q): CA 53.859 53.859 56.050 -2.191 RESID 106 (Q): CB 28.332 28.332 29.082 -0.750 RESID 106 (Q): H 7.259 7.259 8.060 -0.801 RESID 107 (G): N 107.032 107.032 105.896 1.136 RESID 107 (G): C 172.693 172.693 174.391 -1.698 RESID 107 (G): CA 46.492 46.492 45.330 1.162 RESID 107 (G): H 8.184 8.184 7.583 0.601 RESID 108 (L): N 115.000 115.000 119.429 -4.429 RESID 108 (L): HA 4.381 4.381 4.556 -0.175 RESID 108 (L): C 173.014 173.014 175.254 -2.240 RESID 108 (L): CA 53.389 53.389 53.683 -0.294 RESID 108 (L): CB 43.274 43.274 41.220 2.054 RESID 108 (L): H 7.750 7.750 8.239 -0.489 RESID 109 (A): N 113.642 113.642 119.177 -5.535 RESID 109 (A): HA 4.442 4.442 5.274 -0.832 RESID 109 (A): C 174.879 174.879 175.270 -0.391 RESID 109 (A): CA 50.538 50.538 50.638 -0.100 RESID 109 (A): CB 24.271 24.271 22.235 2.036 RESID 109 (A): H 7.114 7.114 7.158 -0.044 RESID 110 (K): N 118.413 118.413 117.783 0.630 RESID 110 (K): HA 5.136 5.136 4.842 0.294 RESID 110 (K): C 175.704 175.704 174.807 0.897 RESID 110 (K): CA 54.232 54.232 54.705 -0.473 RESID 110 (K): CB 35.382 35.382 36.604 -1.222 RESID 110 (K): H 8.187 8.187 8.463 -0.276 RESID 111 (V): N 122.160 122.160 122.084 0.076 RESID 111 (V): HA 4.614 4.614 4.313 0.301 RESID 111 (V): C 176.573 176.573 175.074 1.499 RESID 111 (V): CA 63.109 63.109 62.161 0.948 RESID 111 (V): CB 31.406 31.406 32.425 -1.019 RESID 111 (V): H 9.031 9.031 8.723 0.308 RESID 112 (A): N 131.550 131.550 132.092 -0.542 RESID 112 (A): HA 4.476 4.476 4.653 -0.177 RESID 112 (A): C 175.102 175.102 175.095 0.007 RESID 112 (A): CA 51.320 51.320 50.955 0.365 RESID 112 (A): CB 21.735 21.735 21.554 0.181 RESID 112 (A): H 7.809 7.809 8.573 -0.764 RESID 113 (Y): N 121.894 121.894 118.585 3.309 RESID 113 (Y): HA 4.651 4.651 4.669 -0.018 RESID 113 (Y): C 174.863 174.863 175.391 -0.528 RESID 113 (Y): CA 56.660 56.660 57.489 -0.828 RESID 113 (Y): CB 37.563 37.563 39.834 -2.271 RESID 113 (Y): H 8.492 8.492 8.183 0.309 RESID 114 (V): N 123.672 123.672 125.447 -1.775 RESID 114 (V): HA 3.930 3.930 3.840 0.090 RESID 114 (V): CA 62.703 62.703 63.548 -0.845 RESID 114 (V): CB 33.495 33.495 32.547 0.948 RESID 114 (V): H 7.800 7.800 8.146 -0.346 RESID 115 (Y): N 123.223 123.223 114.730 8.493 RESID 115 (Y): HA 4.673 4.673 4.774 -0.101 RESID 115 (Y): C 175.451 175.451 173.931 1.520 RESID 115 (Y): CA 56.944 56.944 56.498 0.446 RESID 115 (Y): CB 39.484 39.484 41.939 -2.455 RESID 115 (Y): H 8.378 8.378 7.449 0.929 RESID 116 (K): N 124.234 124.234 122.666 1.568 RESID 116 (K): HA 3.968 3.968 4.411 -0.443 RESID 116 (K): CA 57.835 57.835 56.489 1.346 RESID 116 (K): CB 31.949 31.949 31.595 0.354 RESID 116 (K): H 8.578 8.578 8.888 -0.310 RESID 117 (G): N 110.680 110.680 115.815 -5.135 RESID 117 (G): C 174.002 174.002 174.023 -0.021 RESID 117 (G): CA 45.400 45.400 45.153 0.248 RESID 117 (G): H 8.603 8.603 8.402 0.201 RESID 118 (N): N 120.803 120.803 124.352 -3.549 RESID 118 (N): HA 5.258 5.258 5.089 0.169 RESID 118 (N): C 174.128 174.128 173.752 0.376 RESID 118 (N): CA 51.406 51.406 52.401 -0.996 RESID 118 (N): CB 38.360 38.360 38.365 -0.005 RESID 118 (N): H 8.020 8.020 8.081 -0.061 RESID 119 (N): N 116.575 116.575 118.978 -2.403 RESID 119 (N): HA 4.964 4.964 4.728 0.236 RESID 119 (N): C 178.301 178.301 176.175 2.126 RESID 119 (N): CA 51.963 51.963 53.363 -1.400 RESID 119 (N): CB 39.192 39.192 39.762 -0.570 RESID 119 (N): H 7.791 7.791 7.882 -0.091 RESID 120 (T): N 123.638 123.638 116.391 7.247 RESID 120 (T): HA 3.881 3.881 4.061 -0.180 RESID 120 (T): C 177.331 177.331 174.402 2.929 RESID 120 (T): CA 69.069 69.069 65.469 3.600 RESID 120 (T): CB 66.798 66.798 68.512 -1.714 RESID 120 (T): H 10.486 10.486 7.838 2.648 RESID 121 (H): N 112.406 112.406 112.234 0.172 RESID 121 (H): HA 5.501 5.501 4.853 0.648 RESID 121 (H): C 174.720 174.720 174.587 0.133 RESID 121 (H): CA 53.301 53.301 54.345 -1.044 RESID 121 (H): CB 28.956 28.956 29.566 -0.610 RESID 121 (H): H 6.954 6.954 7.385 -0.431 RESID 122 (E): N 120.570 120.570 122.613 -2.043 RESID 122 (E): HA 3.792 3.792 3.919 -0.127 RESID 122 (E): C 177.526 177.526 178.182 -0.656 RESID 122 (E): CA 61.439 61.439 60.463 0.976 RESID 122 (E): CB 29.788 29.788 29.670 0.118 RESID 122 (E): H 7.550 7.550 8.383 -0.833 RESID 123 (Q): N 117.758 117.758 117.411 0.347 RESID 123 (Q): HA 4.046 4.046 4.032 0.014 RESID 123 (Q): C 178.659 178.659 178.340 0.319 RESID 123 (Q): CA 59.688 59.688 58.628 1.060 RESID 123 (Q): CB 27.381 27.381 27.680 -0.298 RESID 123 (Q): H 8.932 8.932 8.425 0.507 RESID 124 (L): N 121.592 121.592 121.225 0.367 RESID 124 (L): HA 4.120 4.120 4.140 -0.020 RESID 124 (L): C 179.882 179.882 178.805 1.077 RESID 124 (L): CA 58.247 58.247 57.561 0.686 RESID 124 (L): CB 42.317 42.317 41.915 0.402 RESID 124 (L): H 7.862 7.862 7.823 0.039 RESID 125 (L): N 120.617 120.617 119.716 0.901 RESID 125 (L): HA 4.107 4.107 3.928 0.179 RESID 125 (L): C 178.796 178.796 178.781 0.015 RESID 125 (L): CA 58.599 58.599 58.584 0.015 RESID 125 (L): CB 40.975 40.975 41.429 -0.455 RESID 125 (L): H 7.940 7.940 7.835 0.105 RESID 126 (R): N 119.859 119.859 119.774 0.085 RESID 126 (R): HA 4.112 4.112 3.970 0.142 RESID 126 (R): C 179.839 179.839 178.299 1.540 RESID 126 (R): CA 60.004 60.004 59.458 0.546 RESID 126 (R): CB 29.205 29.205 29.564 -0.359 RESID 126 (R): H 9.028 9.028 8.846 0.182 RESID 127 (K): N 122.164 122.164 121.013 1.151 RESID 127 (K): HA 4.170 4.170 4.046 0.124 RESID 127 (K): CA 59.695 59.695 58.353 1.342 RESID 127 (K): CB 32.015 32.015 31.782 0.233 RESID 127 (K): H 8.191 8.191 8.250 -0.059 RESID 128 (A): N 123.083 123.083 122.072 1.011 RESID 128 (A): HA 4.284 4.284 4.028 0.256 RESID 128 (A): CA 55.044 55.044 55.333 -0.289 RESID 128 (A): CB 17.778 17.778 18.274 -0.496 RESID 128 (A): H 7.439 7.439 8.195 -0.756 RESID 129 (E): N 120.999 120.999 120.726 0.273 RESID 129 (E): HA 3.922 3.922 4.186 -0.264 RESID 129 (E): C 177.565 177.565 178.677 -1.112 RESID 129 (E): CA 59.139 59.139 59.420 -0.281 RESID 129 (E): CB 31.269 31.269 29.735 1.534 RESID 129 (E): H 8.414 8.414 8.573 -0.159 RESID 130 (A): N 119.599 119.599 121.506 -1.907 RESID 130 (A): HA 3.899 3.899 3.684 0.215 RESID 130 (A): C 181.135 181.135 179.404 1.731 RESID 130 (A): CA 54.863 54.863 55.211 -0.348 RESID 130 (A): CB 17.769 17.769 17.941 -0.172 RESID 130 (A): H 8.060 8.060 8.364 -0.304 RESID 131 (Q): N 118.451 118.451 119.470 -1.019 RESID 131 (Q): HA 4.034 4.034 3.965 0.069 RESID 131 (Q): C 177.391 177.391 177.862 -0.471 RESID 131 (Q): CA 58.663 58.663 58.679 -0.016 RESID 131 (Q): CB 28.102 28.102 28.415 -0.313 RESID 131 (Q): H 7.599 7.599 8.332 -0.733 RESID 132 (A): N 123.095 123.095 121.706 1.389 RESID 132 (A): HA 3.984 3.984 4.107 -0.123 RESID 132 (A): C 179.611 179.611 179.506 0.105 RESID 132 (A): CA 55.764 55.764 54.886 0.878 RESID 132 (A): CB 18.557 18.557 18.560 -0.003 RESID 132 (A): H 8.031 8.031 8.185 -0.154 RESID 133 (K): N 117.258 117.258 118.772 -1.514 RESID 133 (K): HA 3.461 3.461 3.500 -0.039 RESID 133 (K): C 180.894 180.894 178.962 1.932 RESID 133 (K): CA 59.571 59.571 59.176 0.395 RESID 133 (K): CB 32.423 32.423 32.123 0.300 RESID 133 (K): H 8.226 8.226 7.908 0.318 RESID 134 (K): N 122.279 122.279 117.204 5.075 RESID 134 (K): HA 4.009 4.009 4.046 -0.037 RESID 134 (K): C 178.729 178.729 178.766 -0.037 RESID 134 (K): CA 59.212 59.212 58.449 0.763 RESID 134 (K): CB 32.087 32.087 32.003 0.084 RESID 134 (K): H 7.817 7.817 7.948 -0.131 RESID 135 (E): N 116.338 116.338 119.410 -3.072 RESID 135 (E): HA 4.091 4.091 4.268 -0.177 RESID 135 (E): C 174.666 174.666 176.682 -2.016 RESID 135 (E): CA 56.560 56.560 57.040 -0.480 RESID 135 (E): CB 29.941 29.941 30.184 -0.243 RESID 135 (E): H 7.657 7.657 7.929 -0.272 RESID 136 (K): N 116.887 116.887 115.815 1.072 RESID 136 (K): HA 3.600 3.600 4.071 -0.471 RESID 136 (K): C 175.151 175.151 174.923 0.228 RESID 136 (K): CA 56.863 56.863 56.879 -0.016 RESID 136 (K): CB 29.098 29.098 29.851 -0.753 RESID 136 (K): H 7.885 7.885 8.159 -0.274 RESID 137 (L): N 117.258 117.258 121.537 -4.279 RESID 137 (L): HA 4.229 4.229 4.512 -0.283 RESID 137 (L): C 178.664 178.664 177.179 1.485 RESID 137 (L): CA 55.100 55.100 53.729 1.371 RESID 137 (L): CB 44.142 44.142 43.160 0.982 RESID 137 (L): H 7.722 7.722 8.538 -0.816 RESID 138 (N): N 119.244 119.244 122.576 -3.332 RESID 138 (N): HA 3.985 3.985 3.902 0.083 RESID 138 (N): C 176.547 176.547 177.181 -0.634 RESID 138 (N): CA 56.458 56.458 56.302 0.156 RESID 138 (N): CB 38.752 38.752 36.510 2.242 RESID 138 (N): H 9.144 9.144 9.046 0.098 RESID 139 (I): N 124.011 124.011 115.448 8.563 RESID 139 (I): HA 3.368 3.368 3.710 -0.342 RESID 139 (I): C 175.472 175.472 177.544 -2.072 RESID 139 (I): CA 65.649 65.649 64.121 1.528 RESID 139 (I): CB 37.186 37.186 37.085 0.101 RESID 139 (I): H 8.423 8.423 7.441 0.982 RESID 140 (W): N 119.723 119.723 118.644 1.079 RESID 140 (W): HA 4.932 4.932 4.670 0.262 RESID 140 (W): C 176.277 176.277 177.469 -1.192 RESID 140 (W): CA 55.044 55.044 56.746 -1.702 RESID 140 (W): CB 29.976 29.976 30.023 -0.047 RESID 140 (W): H 7.839 7.839 8.158 -0.319 RESID 141 (S): N 116.042 116.042 114.206 1.836 RESID 141 (S): HA 4.288 4.288 4.635 -0.347 RESID 141 (S): C 175.270 175.270 174.506 0.764 RESID 141 (S): CA 59.847 59.847 57.991 1.856 RESID 141 (S): CB 64.422 64.422 62.731 1.691 RESID 141 (S): H 8.099 8.099 7.682 0.417 RESID 142 (E): N 121.141 121.141 121.680 -0.539 RESID 142 (E): HA 4.488 4.488 4.449 0.039 RESID 142 (E): C 176.249 176.249 175.338 0.911 RESID 142 (E): CA 56.047 56.047 55.182 0.865 RESID 142 (E): CB 30.264 30.264 30.370 -0.106 RESID 142 (E): H 7.900 7.900 7.496 0.404 RESID 143 (D): N 121.032 121.032 120.410 0.622 RESID 143 (D): HA 4.673 4.673 4.676 -0.003 RESID 143 (D): C 176.103 176.103 175.442 0.661 RESID 143 (D): CA 54.669 54.669 54.256 0.413 RESID 143 (D): CB 41.044 41.044 39.638 1.406 RESID 143 (D): H 8.360 8.360 8.747 -0.387 RESID 144 (N): N 119.258 119.258 121.014 -1.756 RESID 144 (N): HA 4.821 4.821 4.810 0.011 RESID 144 (N): C 175.291 175.291 174.694 0.597 RESID 144 (N): CA 53.239 53.239 52.786 0.453 RESID 144 (N): CB 39.067 39.067 39.030 0.037 RESID 144 (N): H 8.392 8.392 8.084 0.308 RESID 145 (A): N 123.960 123.960 123.468 0.492 RESID 145 (A): HA 4.358 4.358 4.515 -0.157 RESID 145 (A): C 177.736 177.736 176.436 1.300 RESID 145 (A): CA 53.042 53.042 51.756 1.286 RESID 145 (A): CB 19.247 19.247 18.721 0.525 RESID 145 (A): H 8.252 8.252 7.998 0.254 RESID 146 (D): N 118.807 118.807 120.830 -2.023 RESID 146 (D): HA 4.710 4.710 4.779 -0.069 RESID 146 (D): C 176.455 176.455 175.908 0.547 RESID 146 (D): CA 54.246 54.246 54.688 -0.442 RESID 146 (D): CB 41.036 41.036 41.828 -0.792 RESID 146 (D): H 8.347 8.347 8.196 0.151 RESID 147 (S): N 115.948 115.948 113.541 2.407 RESID 147 (S): HA 4.504 4.504 4.655 -0.151 RESID 147 (S): C 175.272 175.272 174.848 0.424 RESID 147 (S): CA 58.686 58.686 57.705 0.981 RESID 147 (S): CB 63.992 63.992 64.898 -0.906 RESID 147 (S): H 8.214 8.214 8.005 0.209 RESID 148 (G): N 111.053 111.053 108.783 2.270 RESID 148 (G): CA 45.548 45.548 44.899 0.649 RESID 148 (G): H 8.471 8.471 7.626 0.845 N HA C CA CB H RESID 3 (S): 1.427 0.333 1.522 -0.431 0.448 0.024 RESID 4 (T): -0.648 -0.278 1.534 -0.196 0.139 0.164 RESID 5 (K): -1.197 -0.035 ----- 0.444 -0.834 0.192 RESID 6 (K): ----- -0.226 1.192 0.017 1.422 ----- RESID 7 (L): -0.666 -0.030 0.573 1.334 -2.855 -0.001 RESID 8 (H): 1.266 0.111 -0.454 0.178 -0.502 0.572 RESID 9 (K): -2.494 0.009 0.053 -0.268 1.687 -0.287 RESID 10 (E): -3.123 0.063 ----- -0.093 0.866 0.225 RESID 11 (P): ----- 0.304 0.260 0.274 0.741 ----- RESID 12 (A): -5.654 -0.629 -0.134 1.308 1.186 -0.936 RESID 13 (T): -5.293 0.098 0.683 -0.869 -0.999 -0.598 RESID 14 (L): -3.227 -0.106 ----- 0.958 1.228 0.342 RESID 15 (I): -2.259 0.066 0.479 1.331 -0.652 -0.466 RESID 16 (K): -4.496 -0.008 -0.270 0.999 -0.036 0.006 RESID 17 (A): 0.507 0.057 -0.792 -0.181 -0.991 0.853 RESID 18 (I): 1.480 -0.096 -1.752 -0.414 -0.998 -0.663 RESID 19 (D): 2.022 -0.348 0.023 0.007 -3.792 -0.110 RESID 20 (G): -6.151 ----- -1.434 1.162 ----- 0.858 RESID 21 (D): -13.165 0.486 -0.314 -4.420 -1.682 -0.318 RESID 22 (T): 0.527 0.015 0.847 0.407 -1.519 0.087 RESID 23 (V): -4.744 -0.105 -2.024 -0.309 0.209 -0.342 RESID 24 (K): 3.613 0.128 -0.203 0.419 0.488 0.381 RESID 25 (L): 2.288 -0.070 -1.068 0.205 -0.426 -0.148 RESID 26 (M): 0.087 -0.065 0.714 -0.407 -2.146 0.423 RESID 27 (Y): 0.612 -0.144 -1.053 0.059 0.741 -0.462 RESID 28 (K): -2.537 -0.143 1.141 0.785 -1.063 0.324 RESID 29 (G): -0.111 ----- -0.400 0.639 ----- -0.033 RESID 30 (Q): 0.529 0.201 ----- 0.252 1.358 -0.347 RESID 31 (P): ----- -0.022 1.229 -0.306 -0.555 ----- RESID 32 (M): 0.574 -0.208 0.125 1.260 -0.377 0.226 RESID 33 (T): 6.290 -0.586 -1.707 1.904 -0.541 0.597 RESID 34 (F): 0.435 0.222 -0.454 0.010 -0.721 0.009 RESID 35 (R): 1.199 -0.117 -0.256 -0.963 -1.661 0.338 RESID 36 (L): -4.682 0.158 ----- 0.705 0.643 -0.299 RESID 37 (L): -2.457 -0.121 -1.980 -0.703 2.115 -0.013 RESID 38 (L): -6.383 0.176 -0.749 1.346 1.034 -0.151 RESID 39 (V): -9.009 0.722 0.600 -1.897 -0.324 -0.271 RESID 40 (D): 0.594 0.146 1.353 0.888 0.118 -0.029 RESID 41 (T): -0.115 -0.263 ----- 0.180 -1.423 0.014 RESID 42 (P): ----- -0.111 ----- 1.048 -0.298 ----- RESID 43 (E): 3.454 0.050 0.312 0.451 1.013 -0.143 RESID 44 (T): -6.883 -0.010 1.303 -0.552 2.393 -0.317 RESID 45 (K): -0.424 0.034 1.214 1.762 -2.290 0.646 RESID 46 (H): 2.089 -0.227 ----- 1.438 3.822 -0.006 RESID 47 (P): ----- -0.074 ----- 1.503 0.774 ----- RESID 48 (K): 0.629 0.215 -0.242 0.351 0.751 0.795 RESID 49 (K): 0.869 -0.206 0.319 1.395 0.041 1.051 RESID 50 (G): -0.474 ----- -1.482 -1.078 ----- -0.244 RESID 51 (V): 4.753 0.237 ----- -1.693 2.175 -0.031 RESID 52 (E): 5.180 -0.192 ----- -0.513 -2.168 0.971 RESID 53 (K): ----- -0.541 ----- 2.726 -0.124 ----- RESID 54 (Y): ----- -0.114 0.674 2.788 -1.028 ----- RESID 55 (G): -0.446 ----- ----- 1.488 ----- 0.316 RESID 56 (P): ----- 0.170 ----- -0.300 0.575 ----- RESID 57 (E): ----- -0.077 0.774 1.028 -0.009 ----- RESID 58 (A): 0.685 0.224 -0.762 0.254 0.041 0.745 RESID 59 (S): -2.282 -0.414 -2.274 0.197 -0.253 -0.273 RESID 60 (A): -0.644 -0.034 0.204 0.386 -0.083 0.593 RESID 61 (F): 1.570 -0.175 1.046 -0.343 0.351 -0.541 RESID 62 (T): 3.121 -0.361 -1.999 -0.278 -0.081 -0.074 RESID 63 (K): -1.725 -0.291 -4.694 0.379 0.672 -0.590 RESID 64 (K): -2.691 0.014 0.004 0.532 0.605 -0.057 RESID 65 (M): -3.390 0.016 0.773 0.204 -0.186 -0.499 RESID 66 (V): -6.606 0.458 0.080 -1.274 0.791 -0.137 RESID 67 (E): 2.105 -0.093 0.105 0.381 -0.926 0.402 RESID 68 (N): -1.815 0.051 -0.866 -0.111 0.131 -0.660 RESID 69 (A): -1.312 0.326 0.366 -1.037 0.314 -1.133 RESID 70 (K): 3.329 0.113 1.243 1.343 -0.911 1.729 RESID 71 (K): 0.392 0.209 0.619 -0.264 2.278 1.383 RESID 72 (I): 0.470 0.209 0.641 -2.035 -0.025 0.069 RESID 73 (E): -4.279 -0.042 -0.419 -0.656 1.951 -0.202 RESID 74 (V): 3.072 -0.595 0.248 0.560 -1.376 0.401 RESID 75 (E): 5.876 -0.342 0.241 -0.507 1.873 0.060 RESID 76 (F): 0.346 0.187 0.077 -0.376 0.411 0.496 RESID 77 (D): -1.583 0.685 1.303 -2.099 1.088 0.730 RESID 78 (K): 0.991 -0.101 0.456 0.792 0.622 2.018 RESID 79 (G): 2.196 ----- -0.390 -1.087 ----- -0.578 RESID 80 (Q): 7.110 -0.210 ----- 2.408 -1.787 0.424 RESID 81 (R): 5.714 -0.337 0.378 2.098 -0.071 0.260 RESID 82 (T): -3.567 0.263 1.293 -1.653 0.697 -0.265 RESID 83 (D): -3.964 -0.445 0.905 -0.797 -0.458 -0.455 RESID 84 (K): -4.775 0.240 -1.059 -0.822 -0.207 -0.461 RESID 85 (Y): 0.293 0.070 1.011 -0.466 -0.222 0.168 RESID 86 (G): -0.069 ----- 0.468 0.223 ----- 0.208 RESID 87 (R): 2.451 0.219 ----- 1.090 -0.708 0.655 RESID 88 (G): -1.098 ----- -1.325 0.804 ----- 0.119 RESID 89 (L): -3.770 0.432 0.142 -1.457 1.202 -0.104 RESID 90 (A): -8.232 0.510 ----- -0.680 2.708 -0.245 RESID 91 (Y): 2.715 -0.021 ----- 0.113 -2.480 0.407 RESID 92 (I): -3.564 0.279 ----- -0.808 -2.310 -0.556 RESID 93 (Y): -1.985 -0.044 -0.235 0.661 -0.090 0.197 RESID 94 (A): -0.560 0.096 -1.223 -0.315 1.159 0.062 RESID 95 (D): 2.758 0.127 -0.277 0.937 -1.227 0.267 RESID 96 (G): 0.475 ----- -0.277 0.351 ----- 1.289 RESID 97 (K): -0.797 0.050 -0.181 -0.704 -0.370 -0.247 RESID 98 (M): 0.922 -0.613 0.817 0.044 1.695 0.415 RESID 99 (V): 7.763 0.065 -0.452 -0.313 1.253 1.160 RESID 100 (N): -9.380 -0.131 -2.800 -0.159 -2.241 1.749 RESID 101 (E): -7.874 -0.256 -2.008 -0.141 1.604 -1.818 RESID 102 (A): 0.190 0.138 -0.507 -0.003 -0.078 -0.568 RESID 103 (L): -2.406 -0.534 0.017 0.118 3.544 -0.160 RESID 104 (V): -1.922 -0.045 2.969 0.386 0.448 -1.573 RESID 105 (R): 3.263 -0.222 -1.867 -0.154 -1.546 1.081 RESID 106 (Q): -2.819 0.203 -1.099 -2.191 -0.750 -0.801 RESID 107 (G): 1.136 ----- -1.698 1.162 ----- 0.601 RESID 108 (L): -4.429 -0.175 -2.240 -0.294 2.054 -0.489 RESID 109 (A): -5.535 -0.832 -0.391 -0.100 2.036 -0.044 RESID 110 (K): 0.630 0.294 0.897 -0.473 -1.222 -0.276 RESID 111 (V): 0.076 0.301 1.499 0.948 -1.019 0.308 RESID 112 (A): -0.542 -0.177 0.007 0.365 0.181 -0.764 RESID 113 (Y): 3.309 -0.018 -0.528 -0.828 -2.271 0.309 RESID 114 (V): -1.775 0.090 ----- -0.845 0.948 -0.346 RESID 115 (Y): 8.493 -0.101 1.520 0.446 -2.455 0.929 RESID 116 (K): 1.568 -0.443 ----- 1.346 0.354 -0.310 RESID 117 (G): -5.135 ----- -0.021 0.248 ----- 0.201 RESID 118 (N): -3.549 0.169 0.376 -0.996 -0.005 -0.061 RESID 119 (N): -2.403 0.236 2.126 -1.400 -0.570 -0.091 RESID 120 (T): 7.247 -0.180 2.929 3.600 -1.714 2.648 RESID 121 (H): 0.172 0.648 0.133 -1.044 -0.610 -0.431 RESID 122 (E): -2.043 -0.127 -0.656 0.976 0.118 -0.833 RESID 123 (Q): 0.347 0.014 0.319 1.060 -0.298 0.507 RESID 124 (L): 0.367 -0.020 1.077 0.686 0.402 0.039 RESID 125 (L): 0.901 0.179 0.015 0.015 -0.455 0.105 RESID 126 (R): 0.085 0.142 1.540 0.546 -0.359 0.182 RESID 127 (K): 1.151 0.124 ----- 1.342 0.233 -0.059 RESID 128 (A): 1.011 0.256 ----- -0.289 -0.496 -0.756 RESID 129 (E): 0.273 -0.264 -1.112 -0.281 1.534 -0.159 RESID 130 (A): -1.907 0.215 1.731 -0.348 -0.172 -0.304 RESID 131 (Q): -1.019 0.069 -0.471 -0.016 -0.313 -0.733 RESID 132 (A): 1.389 -0.123 0.105 0.878 -0.003 -0.154 RESID 133 (K): -1.514 -0.039 1.932 0.395 0.300 0.318 RESID 134 (K): 5.075 -0.037 -0.037 0.763 0.084 -0.131 RESID 135 (E): -3.072 -0.177 -2.016 -0.480 -0.243 -0.272 RESID 136 (K): 1.072 -0.471 0.228 -0.016 -0.753 -0.274 RESID 137 (L): -4.279 -0.283 1.485 1.371 0.982 -0.816 RESID 138 (N): -3.332 0.083 -0.634 0.156 2.242 0.098 RESID 139 (I): 8.563 -0.342 -2.072 1.528 0.101 0.982 RESID 140 (W): 1.079 0.262 -1.192 -1.702 -0.047 -0.319 RESID 141 (S): 1.836 -0.347 0.764 1.856 1.691 0.417 RESID 142 (E): -0.539 0.039 0.911 0.865 -0.106 0.404 RESID 143 (D): 0.622 -0.003 0.661 0.413 1.406 -0.387 RESID 144 (N): -1.756 0.011 0.597 0.453 0.037 0.308 RESID 145 (A): 0.492 -0.157 1.300 1.286 0.525 0.254 RESID 146 (D): -2.023 -0.069 0.547 -0.442 -0.792 0.151 RESID 147 (S): 2.407 -0.151 0.424 0.981 -0.906 0.209 RESID 148 (G): 2.270 ----- ----- 0.649 ----- 0.845 DATA CS_STAT_INFO N RMS: 3.603 ppm Count: 137 Average Difference: 0.473 +/- 3.585 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 158 Average Difference: -0.015 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 123 Average Difference: -0.010 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 147 Average Difference: -0.170 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 136 Average Difference: -0.030 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 137 Average Difference: -0.074 +/- 0.630 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.482 4.482 4.394 0.088 RESID 2 (T): C 174.407 174.407 174.883 -0.476 RESID 2 (T): CA 62.030 62.030 62.420 -0.390 RESID 2 (T): CB 69.882 69.882 69.317 0.565 RESID 3 (S): N 118.622 118.622 118.005 0.617 RESID 3 (S): HA 4.640 4.640 4.686 -0.046 RESID 3 (S): C 174.835 174.835 174.390 0.445 RESID 3 (S): CA 58.043 58.043 57.840 0.203 RESID 3 (S): CB 63.970 63.970 64.776 -0.806 RESID 3 (S): H 8.500 8.500 7.794 0.706 RESID 4 (T): N 116.700 116.700 118.864 -2.164 RESID 4 (T): HA 4.423 4.423 4.455 -0.032 RESID 4 (T): C 174.484 174.484 173.779 0.705 RESID 4 (T): CA 61.829 61.829 63.436 -1.607 RESID 4 (T): CB 69.667 69.667 69.761 -0.094 RESID 4 (T): H 8.289 8.289 8.637 -0.348 RESID 5 (K): N 123.916 123.916 124.409 -0.493 RESID 5 (K): HA 4.417 4.417 4.535 -0.118 RESID 5 (K): CA 56.301 56.301 55.897 0.404 RESID 5 (K): CB 33.006 33.006 33.150 -0.144 RESID 5 (K): H 8.328 8.328 7.905 0.423 RESID 6 (K): HA 4.411 4.411 4.401 0.010 RESID 6 (K): C 176.372 176.372 176.106 0.266 RESID 6 (K): CA 56.009 56.009 55.466 0.543 RESID 6 (K): CB 33.465 33.465 33.441 0.024 RESID 7 (L): N 122.350 122.350 122.706 -0.356 RESID 7 (L): HA 4.590 4.590 4.662 -0.072 RESID 7 (L): C 176.841 176.841 176.990 -0.149 RESID 7 (L): CA 54.618 54.618 54.302 0.316 RESID 7 (L): CB 41.585 41.585 42.760 -1.175 RESID 7 (L): H 8.361 8.361 8.207 0.154 RESID 8 (H): N 118.230 118.230 120.486 -2.256 RESID 8 (H): HA 5.049 5.049 4.901 0.148 RESID 8 (H): C 173.507 173.507 174.255 -0.748 RESID 8 (H): CA 54.914 54.914 54.651 0.263 RESID 8 (H): CB 31.022 31.022 31.658 -0.636 RESID 8 (H): H 8.898 8.898 8.972 -0.074 RESID 9 (K): N 124.021 124.021 124.054 -0.033 RESID 9 (K): HA 4.833 4.833 4.954 -0.121 RESID 9 (K): C 176.474 176.474 175.540 0.934 RESID 9 (K): CA 56.061 56.061 55.117 0.944 RESID 9 (K): CB 34.632 34.632 34.653 -0.021 RESID 9 (K): H 8.525 8.525 8.709 -0.184 RESID 10 (E): N 122.999 122.999 122.977 0.022 RESID 10 (E): HA 5.096 5.096 5.014 0.082 RESID 10 (E): CA 53.325 53.325 53.114 0.211 RESID 10 (E): CB 33.120 33.120 33.303 -0.183 RESID 10 (E): H 9.418 9.418 9.256 0.162 RESID 11 (P): HA 4.962 4.962 4.970 -0.008 RESID 11 (P): C 175.482 175.482 175.301 0.181 RESID 11 (P): CA 63.174 63.174 62.429 0.745 RESID 11 (P): CB 33.036 33.036 32.389 0.647 RESID 12 (A): N 119.908 119.908 126.058 -6.150 RESID 12 (A): HA 5.054 5.054 5.749 -0.695 RESID 12 (A): C 175.561 175.561 175.522 0.039 RESID 12 (A): CA 51.587 51.587 50.276 1.311 RESID 12 (A): CB 24.660 24.660 23.262 1.398 RESID 12 (A): H 8.125 8.125 9.146 -1.021 RESID 13 (T): N 109.028 109.028 117.031 -8.003 RESID 13 (T): HA 4.752 4.752 4.720 0.032 RESID 13 (T): C 174.132 174.132 173.919 0.213 RESID 13 (T): CA 60.511 60.511 61.051 -0.540 RESID 13 (T): CB 71.499 71.499 71.560 -0.061 RESID 13 (T): H 8.109 8.109 8.629 -0.520 RESID 14 (L): N 125.279 125.279 129.329 -4.050 RESID 14 (L): HA 4.175 4.175 4.243 -0.068 RESID 14 (L): CA 56.759 56.759 55.930 0.829 RESID 14 (L): CB 43.000 43.000 41.508 1.492 RESID 14 (L): H 9.200 9.200 8.920 0.280 RESID 15 (I): N 125.098 125.098 127.482 -2.384 RESID 15 (I): HA 4.279 4.279 4.205 0.074 RESID 15 (I): C 175.938 175.938 175.691 0.247 RESID 15 (I): CA 64.070 64.070 62.903 1.167 RESID 15 (I): CB 38.936 38.936 39.507 -0.571 RESID 15 (I): H 8.455 8.455 8.968 -0.513 RESID 16 (K): N 114.598 114.598 118.776 -4.178 RESID 16 (K): HA 4.484 4.484 4.460 0.024 RESID 16 (K): C 174.173 174.173 174.488 -0.315 RESID 16 (K): CA 56.453 56.453 55.965 0.488 RESID 16 (K): CB 35.764 35.764 36.109 -0.345 RESID 16 (K): H 8.113 8.113 8.155 -0.042 RESID 17 (A): N 129.739 129.739 129.504 0.235 RESID 17 (A): HA 4.514 4.514 4.324 0.190 RESID 17 (A): C 175.715 175.715 176.709 -0.994 RESID 17 (A): CA 52.382 52.382 52.883 -0.501 RESID 17 (A): CB 18.396 18.396 19.390 -0.994 RESID 17 (A): H 9.518 9.518 8.737 0.781 RESID 18 (I): N 123.773 123.773 123.202 0.571 RESID 18 (I): HA 4.142 4.142 4.045 0.097 RESID 18 (I): C 175.319 175.319 176.870 -1.551 RESID 18 (I): CA 63.271 63.271 62.655 0.616 RESID 18 (I): CB 38.304 38.304 38.443 -0.139 RESID 18 (I): H 8.068 8.068 8.701 -0.633 RESID 19 (D): N 119.123 119.123 115.650 3.473 RESID 19 (D): HA 4.694 4.694 4.834 -0.140 RESID 19 (D): C 176.994 176.994 176.463 0.531 RESID 19 (D): CA 53.808 53.808 53.884 -0.076 RESID 19 (D): CB 39.792 39.792 43.862 -4.070 RESID 19 (D): H 8.355 8.355 8.285 0.070 RESID 20 (G): N 104.035 104.035 109.748 -5.713 RESID 20 (G): C 173.282 173.282 174.428 -1.146 RESID 20 (G): CA 47.507 47.507 46.050 1.457 RESID 20 (G): H 8.663 8.663 8.085 0.578 RESID 21 (D): N 110.701 110.701 126.542 -15.841 RESID 21 (D): HA 4.992 4.992 4.714 0.278 RESID 21 (D): C 174.957 174.957 174.483 0.474 RESID 21 (D): CA 51.485 51.485 53.783 -2.298 RESID 21 (D): CB 39.655 39.655 39.474 0.181 RESID 21 (D): H 7.874 7.874 8.074 -0.200 RESID 22 (T): N 115.354 115.354 111.889 3.465 RESID 22 (T): HA 5.674 5.674 5.245 0.429 RESID 22 (T): C 174.220 174.220 173.144 1.076 RESID 22 (T): CA 61.689 61.689 61.904 -0.214 RESID 22 (T): CB 70.238 70.238 70.632 -0.394 RESID 22 (T): H 7.612 7.612 7.894 -0.282 RESID 23 (V): N 119.549 119.549 123.831 -4.282 RESID 23 (V): HA 4.677 4.677 4.527 0.150 RESID 23 (V): C 172.225 172.225 174.493 -2.268 RESID 23 (V): CA 60.054 60.054 60.963 -0.909 RESID 23 (V): CB 36.323 36.323 35.556 0.767 RESID 23 (V): H 9.062 9.062 9.355 -0.293 RESID 24 (K): N 127.206 127.206 127.564 -0.358 RESID 24 (K): HA 5.466 5.466 5.054 0.412 RESID 24 (K): C 175.280 175.280 175.802 -0.522 RESID 24 (K): CA 55.910 55.910 56.231 -0.321 RESID 24 (K): CB 34.644 34.644 32.946 1.698 RESID 24 (K): H 9.493 9.493 9.169 0.324 RESID 25 (L): N 127.186 127.186 125.201 1.985 RESID 25 (L): HA 5.264 5.264 5.331 -0.067 RESID 25 (L): C 174.627 174.627 175.883 -1.256 RESID 25 (L): CA 53.127 53.127 52.890 0.237 RESID 25 (L): CB 45.613 45.613 45.813 -0.200 RESID 25 (L): H 9.437 9.437 9.542 -0.105 RESID 26 (M): N 122.117 122.117 122.457 -0.340 RESID 26 (M): HA 4.902 4.902 4.867 0.035 RESID 26 (M): C 175.255 175.255 174.598 0.657 RESID 26 (M): CA 54.677 54.677 54.914 -0.237 RESID 26 (M): CB 31.535 31.535 32.949 -1.414 RESID 26 (M): H 9.588 9.588 9.209 0.379 RESID 27 (Y): N 129.782 129.782 129.540 0.242 RESID 27 (Y): HA 5.092 5.092 5.206 -0.114 RESID 27 (Y): C 173.942 173.942 175.421 -1.479 RESID 27 (Y): CA 56.815 56.815 56.348 0.467 RESID 27 (Y): CB 41.879 41.879 40.436 1.443 RESID 27 (Y): H 9.119 9.119 9.585 -0.466 RESID 28 (K): N 127.348 127.348 129.834 -2.486 RESID 28 (K): HA 3.635 3.635 3.774 -0.139 RESID 28 (K): C 177.023 177.023 175.799 1.224 RESID 28 (K): CA 57.440 57.440 57.224 0.216 RESID 28 (K): CB 29.652 29.652 30.984 -1.332 RESID 28 (K): H 9.333 9.333 8.994 0.339 RESID 29 (G): N 102.375 102.375 102.407 -0.032 RESID 29 (G): C 173.798 173.798 174.354 -0.556 RESID 29 (G): CA 45.520 45.520 44.861 0.659 RESID 29 (G): H 8.458 8.458 8.522 -0.064 RESID 30 (Q): N 118.999 118.999 119.376 -0.377 RESID 30 (Q): HA 5.084 5.084 4.828 0.256 RESID 30 (Q): CA 52.423 52.423 52.406 0.017 RESID 30 (Q): CB 31.475 31.475 31.042 0.433 RESID 30 (Q): H 7.855 7.855 8.233 -0.378 RESID 31 (P): HA 4.918 4.918 4.824 0.094 RESID 31 (P): C 177.349 177.349 176.293 1.056 RESID 31 (P): CA 62.618 62.618 62.782 -0.165 RESID 31 (P): CB 31.903 31.903 32.421 -0.518 RESID 32 (M): N 125.934 125.934 125.418 0.516 RESID 32 (M): HA 4.695 4.695 4.811 -0.116 RESID 32 (M): C 174.400 174.400 174.376 0.024 RESID 32 (M): CA 55.951 55.951 55.253 0.698 RESID 32 (M): CB 37.053 37.053 37.223 -0.170 RESID 32 (M): H 9.616 9.616 9.327 0.289 RESID 33 (T): N 123.785 123.785 123.157 0.628 RESID 33 (T): HA 4.608 4.608 4.701 -0.093 RESID 33 (T): C 172.988 172.988 174.718 -1.730 RESID 33 (T): CA 63.782 63.782 62.906 0.876 RESID 33 (T): CB 68.472 68.472 67.995 0.477 RESID 33 (T): H 8.964 8.964 8.560 0.404 RESID 34 (F): N 125.608 125.608 128.508 -2.900 RESID 34 (F): HA 5.065 5.065 4.533 0.532 RESID 34 (F): C 173.983 173.983 175.109 -1.126 RESID 34 (F): CA 57.259 57.259 59.367 -2.108 RESID 34 (F): CB 42.491 42.491 40.059 2.432 RESID 34 (F): H 9.592 9.592 9.749 -0.157 RESID 35 (R): N 122.822 122.822 121.202 1.620 RESID 35 (R): HA 5.309 5.309 4.703 0.606 RESID 35 (R): C 175.314 175.314 174.593 0.721 RESID 35 (R): CA 52.407 52.407 54.280 -1.873 RESID 35 (R): CB 32.713 32.713 33.118 -0.405 RESID 35 (R): H 9.564 9.564 9.202 0.362 RESID 36 (L): N 122.916 122.916 127.287 -4.371 RESID 36 (L): HA 4.430 4.430 4.300 0.130 RESID 36 (L): CA 55.448 55.448 54.615 0.833 RESID 36 (L): CB 41.818 41.818 41.249 0.569 RESID 36 (L): H 8.405 8.405 8.901 -0.496 RESID 37 (L): N 124.886 124.886 127.327 -2.441 RESID 37 (L): HA 4.003 4.003 4.059 -0.056 RESID 37 (L): C 175.160 175.160 177.048 -1.888 RESID 37 (L): CA 55.710 55.710 56.290 -0.580 RESID 37 (L): CB 44.493 44.493 42.140 2.353 RESID 37 (L): H 7.790 7.790 7.545 0.245 RESID 38 (L): N 112.478 112.478 118.125 -5.647 RESID 38 (L): HA 4.207 4.207 4.140 0.067 RESID 38 (L): C 174.912 174.912 175.792 -0.880 RESID 38 (L): CA 57.024 57.024 55.722 1.302 RESID 38 (L): CB 40.696 40.696 39.687 1.009 RESID 38 (L): H 8.427 8.427 8.593 -0.166 RESID 39 (V): N 109.163 109.163 119.815 -10.652 RESID 39 (V): HA 5.233 5.233 4.671 0.562 RESID 39 (V): C 174.471 174.471 174.267 0.204 RESID 39 (V): CA 59.038 59.038 60.825 -1.787 RESID 39 (V): CB 35.158 35.158 34.802 0.356 RESID 39 (V): H 7.051 7.051 7.384 -0.333 RESID 40 (D): N 123.141 123.141 128.004 -4.863 RESID 40 (D): HA 5.102 5.102 4.998 0.104 RESID 40 (D): C 176.364 176.364 174.610 1.754 RESID 40 (D): CA 53.329 53.329 52.960 0.369 RESID 40 (D): CB 43.165 43.165 42.164 1.001 RESID 40 (D): H 8.909 8.909 9.098 -0.189 RESID 41 (T): N 117.323 117.323 122.225 -4.902 RESID 41 (T): HA 4.826 4.826 4.739 0.087 RESID 41 (T): CA 58.999 58.999 59.321 -0.322 RESID 41 (T): CB 68.107 68.107 70.520 -2.413 RESID 41 (T): H 8.137 8.137 7.908 0.229 RESID 42 (P): HA 4.463 4.463 4.431 0.032 RESID 42 (P): CA 63.196 63.196 62.080 1.116 RESID 42 (P): CB 32.162 32.162 32.048 0.114 RESID 43 (E): N 121.674 121.674 119.173 2.501 RESID 43 (E): HA 4.426 4.426 3.964 0.462 RESID 43 (E): C 176.472 176.472 177.055 -0.583 RESID 43 (E): CA 56.377 56.377 59.512 -3.135 RESID 43 (E): CB 31.043 31.043 29.136 1.907 RESID 43 (E): H 8.511 8.511 9.019 -0.508 RESID 44 (T): N 113.782 113.782 108.179 5.603 RESID 44 (T): HA 4.368 4.368 4.372 -0.004 RESID 44 (T): C 174.776 174.776 173.618 1.158 RESID 44 (T): CA 62.354 62.354 61.770 0.584 RESID 44 (T): CB 69.528 69.528 70.467 -0.939 RESID 44 (T): H 8.400 8.400 7.843 0.557 RESID 45 (K): N 122.757 122.757 123.127 -0.370 RESID 45 (K): HA 4.407 4.407 4.836 -0.429 RESID 45 (K): C 176.159 176.159 175.927 0.232 RESID 45 (K): CA 56.301 56.301 55.149 1.152 RESID 45 (K): CB 32.948 32.948 34.585 -1.637 RESID 45 (K): H 8.266 8.266 7.936 0.330 RESID 46 (H): N 122.430 122.430 119.807 2.623 RESID 46 (H): HA 4.435 4.435 4.824 -0.389 RESID 46 (H): CA 56.026 56.026 55.108 0.918 RESID 46 (H): CB 33.392 33.392 29.275 4.117 RESID 46 (H): H 8.228 8.228 8.454 -0.226 RESID 47 (P): HA 4.391 4.391 4.470 -0.079 RESID 47 (P): CA 63.892 63.892 64.036 -0.144 RESID 47 (P): CB 32.037 32.037 31.075 0.962 RESID 48 (K): N 120.187 120.187 118.939 1.248 RESID 48 (K): HA 4.417 4.417 4.429 -0.012 RESID 48 (K): C 176.783 176.783 175.570 1.213 RESID 48 (K): CA 56.710 56.710 56.213 0.497 RESID 48 (K): CB 33.343 33.343 34.988 -1.645 RESID 48 (K): H 8.649 8.649 8.304 0.345 RESID 49 (K): N 120.562 120.562 120.327 0.235 RESID 49 (K): HA 4.322 4.322 4.430 -0.108 RESID 49 (K): C 176.543 176.543 175.176 1.367 RESID 49 (K): CA 56.758 56.758 55.714 1.044 RESID 49 (K): CB 33.024 33.024 34.277 -1.253 RESID 49 (K): H 8.433 8.433 8.171 0.262 RESID 50 (G): N 110.519 110.519 111.931 -1.412 RESID 50 (G): C 173.447 173.447 173.420 0.027 RESID 50 (G): CA 45.611 45.611 44.934 0.677 RESID 50 (G): H 8.484 8.484 8.358 0.126 RESID 51 (V): N 118.969 118.969 125.692 -6.723 RESID 51 (V): HA 4.219 4.219 4.089 0.130 RESID 51 (V): CA 62.334 62.334 61.639 0.695 RESID 51 (V): CB 32.642 32.642 31.062 1.580 RESID 51 (V): H 7.978 7.978 8.563 -0.585 RESID 52 (E): N 124.443 124.443 128.462 -4.019 RESID 52 (E): HA 4.312 4.312 4.193 0.119 RESID 52 (E): CA 56.608 56.608 56.753 -0.145 RESID 52 (E): CB 30.119 30.119 30.703 -0.584 RESID 52 (E): H 8.586 8.586 8.153 0.433 RESID 53 (K): HA 4.036 4.036 4.430 -0.394 RESID 53 (K): CA 58.086 58.086 56.351 1.735 RESID 53 (K): CB 32.539 32.539 30.175 2.364 RESID 54 (Y): HA 4.463 4.463 4.553 -0.090 RESID 54 (Y): C 176.377 176.377 176.553 -0.176 RESID 54 (Y): CA 61.025 61.025 58.381 2.644 RESID 54 (Y): CB 36.993 36.993 38.248 -1.255 RESID 55 (G): N 109.310 109.310 109.848 -0.538 RESID 55 (G): CA 48.664 48.664 47.145 1.520 RESID 55 (G): H 8.707 8.707 8.492 0.215 RESID 56 (P): HA 4.387 4.387 4.178 0.209 RESID 56 (P): CA 65.114 65.114 65.665 -0.551 RESID 56 (P): CB 31.784 31.784 31.255 0.529 RESID 57 (E): HA 4.196 4.196 4.105 0.091 RESID 57 (E): C 179.340 179.340 178.732 0.608 RESID 57 (E): CA 59.930 59.930 59.367 0.563 RESID 57 (E): CB 28.969 28.969 28.818 0.151 RESID 58 (A): N 124.556 124.556 123.077 1.479 RESID 58 (A): HA 4.220 4.220 4.027 0.193 RESID 58 (A): C 178.846 178.846 179.860 -1.014 RESID 58 (A): CA 55.841 55.841 55.448 0.393 RESID 58 (A): CB 18.220 18.220 18.147 0.073 RESID 58 (A): H 8.871 8.871 8.308 0.563 RESID 59 (S): N 111.761 111.761 115.017 -3.256 RESID 59 (S): HA 3.785 3.785 4.162 -0.377 RESID 59 (S): C 174.150 174.150 176.441 -2.291 RESID 59 (S): CA 61.932 61.932 61.825 0.107 RESID 59 (S): CB 62.774 62.774 63.096 -0.322 RESID 59 (S): H 8.213 8.213 8.521 -0.308 RESID 60 (A): N 122.832 122.832 122.743 0.089 RESID 60 (A): HA 4.103 4.103 4.149 -0.046 RESID 60 (A): C 179.191 179.191 179.285 -0.094 RESID 60 (A): CA 55.009 55.009 54.627 0.382 RESID 60 (A): CB 18.317 18.317 18.356 -0.039 RESID 60 (A): H 8.210 8.210 8.332 -0.122 RESID 61 (F): N 121.669 121.669 120.236 1.433 RESID 61 (F): HA 4.077 4.077 4.336 -0.259 RESID 61 (F): C 178.125 178.125 177.035 1.090 RESID 61 (F): CA 61.852 61.852 61.809 0.042 RESID 61 (F): CB 39.877 39.877 39.731 0.146 RESID 61 (F): H 8.295 8.295 8.733 -0.438 RESID 62 (T): N 120.225 120.225 117.236 2.989 RESID 62 (T): HA 3.599 3.599 3.934 -0.335 RESID 62 (T): C 174.238 174.238 176.563 -2.325 RESID 62 (T): CA 67.533 67.533 67.053 0.480 RESID 62 (T): CB 68.254 68.254 68.300 -0.046 RESID 62 (T): H 8.681 8.681 8.682 -0.001 RESID 63 (K): N 119.884 119.884 121.567 -1.683 RESID 63 (K): HA 3.605 3.605 3.893 -0.288 RESID 63 (K): C 173.665 173.665 178.376 -4.711 RESID 63 (K): CA 60.215 60.215 59.963 0.252 RESID 63 (K): CB 33.192 33.192 32.583 0.610 RESID 63 (K): H 7.858 7.858 8.523 -0.665 RESID 64 (K): N 117.227 117.227 119.817 -2.590 RESID 64 (K): HA 3.997 3.997 4.000 -0.003 RESID 64 (K): C 178.880 178.880 178.972 -0.092 RESID 64 (K): CA 59.289 59.289 58.816 0.473 RESID 64 (K): CB 31.934 31.934 31.405 0.529 RESID 64 (K): H 7.942 7.942 7.822 0.120 RESID 65 (M): N 116.143 116.143 118.443 -2.300 RESID 65 (M): HA 3.949 3.949 3.954 -0.005 RESID 65 (M): C 179.224 179.224 178.627 0.597 RESID 65 (M): CA 59.703 59.703 59.340 0.363 RESID 65 (M): CB 32.393 32.393 32.562 -0.169 RESID 65 (M): H 7.732 7.732 8.038 -0.306 RESID 66 (V): N 107.852 107.852 114.625 -6.773 RESID 66 (V): HA 4.180 4.180 3.785 0.395 RESID 66 (V): C 177.615 177.615 177.167 0.448 RESID 66 (V): CA 64.193 64.193 65.105 -0.912 RESID 66 (V): CB 31.407 31.407 31.248 0.159 RESID 66 (V): H 8.213 8.213 7.995 0.218 RESID 67 (E): N 120.866 120.866 117.739 3.127 RESID 67 (E): HA 3.992 3.992 4.171 -0.179 RESID 67 (E): C 178.043 178.043 177.662 0.381 RESID 67 (E): CA 59.161 59.161 58.169 0.992 RESID 67 (E): CB 29.211 29.211 30.056 -0.845 RESID 67 (E): H 8.733 8.733 8.071 0.662 RESID 68 (N): N 113.484 113.484 116.803 -3.319 RESID 68 (N): HA 4.724 4.724 4.690 0.034 RESID 68 (N): C 174.582 174.582 174.731 -0.149 RESID 68 (N): CA 53.285 53.285 54.506 -1.221 RESID 68 (N): CB 39.041 39.041 39.930 -0.889 RESID 68 (N): H 7.391 7.391 8.048 -0.657 RESID 69 (A): N 121.224 121.224 122.677 -1.453 RESID 69 (A): HA 4.561 4.561 4.218 0.343 RESID 69 (A): C 177.905 177.905 176.572 1.333 RESID 69 (A): CA 51.384 51.384 52.914 -1.530 RESID 69 (A): CB 19.518 19.518 19.420 0.098 RESID 69 (A): H 6.741 6.741 7.828 -1.087 RESID 70 (K): N 125.468 125.468 121.123 4.345 RESID 70 (K): HA 4.425 4.425 4.256 0.169 RESID 70 (K): C 177.885 177.885 176.097 1.788 RESID 70 (K): CA 57.736 57.736 57.180 0.556 RESID 70 (K): CB 32.103 32.103 32.853 -0.750 RESID 70 (K): H 10.156 10.156 8.391 1.765 RESID 71 (K): N 121.387 121.387 119.724 1.663 RESID 71 (K): HA 4.699 4.699 4.540 0.159 RESID 71 (K): C 174.843 174.843 174.211 0.632 RESID 71 (K): CA 55.486 55.486 55.369 0.117 RESID 71 (K): CB 35.422 35.422 33.941 1.481 RESID 71 (K): H 8.944 8.944 7.644 1.300 RESID 72 (I): N 128.915 128.915 127.389 1.526 RESID 72 (I): HA 5.313 5.313 4.996 0.317 RESID 72 (I): C 175.493 175.493 174.994 0.499 RESID 72 (I): CA 58.582 58.582 60.370 -1.788 RESID 72 (I): CB 38.374 38.374 38.873 -0.499 RESID 72 (I): H 8.976 8.976 8.604 0.372 RESID 73 (E): N 123.163 123.163 127.909 -4.746 RESID 73 (E): HA 5.306 5.306 5.472 -0.166 RESID 73 (E): C 175.062 175.062 175.514 -0.452 RESID 73 (E): CA 53.777 53.777 54.442 -0.665 RESID 73 (E): CB 36.075 36.075 33.674 2.401 RESID 73 (E): H 8.806 8.806 9.163 -0.357 RESID 74 (V): N 117.264 117.264 115.713 1.551 RESID 74 (V): HA 4.718 4.718 5.204 -0.486 RESID 74 (V): C 174.391 174.391 174.084 0.307 RESID 74 (V): CA 59.644 59.644 59.687 -0.043 RESID 74 (V): CB 34.785 34.785 35.385 -0.600 RESID 74 (V): H 9.590 9.590 9.111 0.479 RESID 75 (E): N 126.484 126.484 125.219 1.265 RESID 75 (E): HA 5.177 5.177 5.288 -0.111 RESID 75 (E): C 175.683 175.683 175.712 -0.029 RESID 75 (E): CA 54.615 54.615 54.369 0.246 RESID 75 (E): CB 35.765 35.765 33.248 2.518 RESID 75 (E): H 8.882 8.882 8.969 -0.087 RESID 76 (F): N 126.660 126.660 126.937 -0.277 RESID 76 (F): HA 4.800 4.800 4.542 0.258 RESID 76 (F): C 175.457 175.457 175.319 0.138 RESID 76 (F): CA 59.519 59.519 60.317 -0.798 RESID 76 (F): CB 40.069 40.069 39.590 0.479 RESID 76 (F): H 8.904 8.904 8.151 0.753 RESID 77 (D): N 123.426 123.426 122.160 1.266 RESID 77 (D): HA 5.321 5.321 4.959 0.362 RESID 77 (D): C 177.183 177.183 176.146 1.037 RESID 77 (D): CA 51.645 51.645 53.289 -1.644 RESID 77 (D): CB 43.610 43.610 43.718 -0.108 RESID 77 (D): H 9.452 9.452 8.616 0.836 RESID 78 (K): N 118.829 118.829 118.490 0.339 RESID 78 (K): HA 4.396 4.396 4.562 -0.166 RESID 78 (K): C 177.349 177.349 176.930 0.419 RESID 78 (K): CA 57.229 57.229 56.512 0.717 RESID 78 (K): CB 33.329 33.329 32.383 0.946 RESID 78 (K): H 10.569 10.569 8.781 1.788 RESID 79 (G): N 111.632 111.632 108.812 2.820 RESID 79 (G): C 173.794 173.794 174.141 -0.347 RESID 79 (G): CA 44.804 44.804 45.869 -1.065 RESID 79 (G): H 8.216 8.216 8.707 -0.491 RESID 80 (Q): N 122.926 122.926 115.946 6.980 RESID 80 (Q): HA 4.252 4.252 4.485 -0.233 RESID 80 (Q): CA 57.123 57.123 54.797 2.326 RESID 80 (Q): CB 29.650 29.650 31.551 -1.901 RESID 80 (Q): H 8.337 8.337 8.146 0.191 RESID 81 (R): N 123.309 123.309 118.115 5.194 RESID 81 (R): HA 4.645 4.645 5.004 -0.359 RESID 81 (R): C 176.084 176.084 175.426 0.658 RESID 81 (R): CA 58.345 58.345 56.163 2.182 RESID 81 (R): CB 32.240 32.240 32.255 -0.015 RESID 81 (R): H 8.713 8.713 8.381 0.332 RESID 82 (T): N 106.055 106.055 110.230 -4.175 RESID 82 (T): HA 5.592 5.592 5.384 0.208 RESID 82 (T): C 174.910 174.910 173.592 1.318 RESID 82 (T): CA 58.166 58.166 60.358 -2.192 RESID 82 (T): CB 72.469 72.469 71.305 1.164 RESID 82 (T): H 7.335 7.335 7.512 -0.177 RESID 83 (D): N 120.787 120.787 126.526 -5.739 RESID 83 (D): HA 4.640 4.640 5.074 -0.434 RESID 83 (D): C 178.627 178.627 177.894 0.733 RESID 83 (D): CA 51.933 51.933 53.611 -1.678 RESID 83 (D): CB 41.885 41.885 42.474 -0.589 RESID 83 (D): H 8.655 8.655 9.185 -0.530 RESID 84 (K): N 116.701 116.701 119.994 -3.293 RESID 84 (K): HA 4.116 4.116 3.888 0.228 RESID 84 (K): C 176.494 176.494 177.011 -0.517 RESID 84 (K): CA 58.187 58.187 59.336 -1.149 RESID 84 (K): CB 31.678 31.678 32.202 -0.524 RESID 84 (K): H 8.257 8.257 8.820 -0.563 RESID 85 (Y): N 118.715 118.715 116.984 1.731 RESID 85 (Y): HA 4.656 4.656 4.592 0.064 RESID 85 (Y): C 176.176 176.176 175.413 0.763 RESID 85 (Y): CA 56.990 56.990 57.355 -0.365 RESID 85 (Y): CB 38.101 38.101 37.707 0.394 RESID 85 (Y): H 7.976 7.976 7.929 0.047 RESID 86 (G): N 108.266 108.266 107.770 0.496 RESID 86 (G): C 174.574 174.574 174.118 0.456 RESID 86 (G): CA 45.403 45.403 45.342 0.061 RESID 86 (G): H 8.144 8.144 7.929 0.215 RESID 87 (R): N 121.307 121.307 118.857 2.450 RESID 87 (R): HA 4.464 4.464 4.396 0.068 RESID 87 (R): CA 55.764 55.764 55.098 0.666 RESID 87 (R): CB 29.865 29.865 30.518 -0.653 RESID 87 (R): H 8.556 8.556 7.681 0.875 RESID 88 (G): N 108.424 108.424 109.212 -0.788 RESID 88 (G): C 171.877 171.877 173.029 -1.152 RESID 88 (G): CA 45.183 45.183 44.319 0.864 RESID 88 (G): H 8.742 8.742 8.616 0.126 RESID 89 (L): N 125.655 125.655 129.493 -3.838 RESID 89 (L): HA 5.125 5.125 4.755 0.370 RESID 89 (L): C 174.896 174.896 174.695 0.201 RESID 89 (L): CA 52.929 52.929 54.125 -1.196 RESID 89 (L): CB 42.254 42.254 41.071 1.183 RESID 89 (L): H 8.375 8.375 8.415 -0.040 RESID 90 (A): N 120.586 120.586 128.396 -7.810 RESID 90 (A): HA 4.879 4.879 4.319 0.560 RESID 90 (A): CA 50.676 50.676 51.328 -0.652 RESID 90 (A): CB 24.088 24.088 21.256 2.832 RESID 90 (A): H 7.650 7.650 7.818 -0.168 RESID 91 (Y): N 122.541 122.541 117.959 4.582 RESID 91 (Y): HA 4.625 4.625 4.575 0.050 RESID 91 (Y): CA 57.220 57.220 58.588 -1.368 RESID 91 (Y): CB 37.680 37.680 39.972 -2.292 RESID 91 (Y): H 9.041 9.041 8.604 0.437 RESID 92 (I): N 122.322 122.322 122.121 0.201 RESID 92 (I): HA 4.982 4.982 4.685 0.297 RESID 92 (I): CA 58.673 58.673 59.465 -0.792 RESID 92 (I): CB 39.076 39.076 40.902 -1.826 RESID 92 (I): H 7.964 7.964 9.217 -1.253 RESID 93 (Y): N 126.246 126.246 128.745 -2.499 RESID 93 (Y): HA 5.128 5.128 5.083 0.045 RESID 93 (Y): C 174.031 174.031 174.196 -0.165 RESID 93 (Y): CA 56.366 56.366 55.738 0.628 RESID 93 (Y): CB 41.485 41.485 40.844 0.641 RESID 93 (Y): H 9.580 9.580 9.386 0.194 RESID 94 (A): N 125.768 125.768 127.028 -1.260 RESID 94 (A): HA 5.014 5.014 4.608 0.406 RESID 94 (A): C 175.800 175.800 177.202 -1.402 RESID 94 (A): CA 49.864 49.864 50.324 -0.460 RESID 94 (A): CB 21.065 21.065 19.069 1.996 RESID 94 (A): H 9.331 9.331 9.181 0.150 RESID 95 (D): N 127.351 127.351 124.286 3.065 RESID 95 (D): HA 4.454 4.454 4.277 0.177 RESID 95 (D): C 176.241 176.241 176.326 -0.085 RESID 95 (D): CA 56.444 56.444 55.357 1.087 RESID 95 (D): CB 39.527 39.527 40.179 -0.652 RESID 95 (D): H 9.754 9.754 9.271 0.483 RESID 96 (G): N 103.093 103.093 103.107 -0.014 RESID 96 (G): C 173.943 173.943 174.097 -0.154 RESID 96 (G): CA 45.420 45.420 44.983 0.436 RESID 96 (G): H 9.375 9.375 8.422 0.953 RESID 97 (K): N 121.466 121.466 122.447 -0.981 RESID 97 (K): HA 4.656 4.656 4.449 0.207 RESID 97 (K): C 176.030 176.030 175.872 0.158 RESID 97 (K): CA 54.308 54.308 55.615 -1.307 RESID 97 (K): CB 33.006 33.006 33.196 -0.190 RESID 97 (K): H 7.903 7.903 8.011 -0.108 RESID 98 (M): N 126.854 126.854 127.498 -0.644 RESID 98 (M): HA 3.904 3.904 4.548 -0.644 RESID 98 (M): C 177.607 177.607 176.701 0.906 RESID 98 (M): CA 56.169 56.169 55.842 0.327 RESID 98 (M): CB 34.313 34.313 32.613 1.700 RESID 98 (M): H 9.388 9.388 9.119 0.269 RESID 99 (V): N 135.714 135.714 127.876 7.838 RESID 99 (V): HA 3.767 3.767 3.748 0.019 RESID 99 (V): C 177.330 177.330 177.700 -0.370 RESID 99 (V): CA 65.802 65.802 65.786 0.016 RESID 99 (V): CB 32.399 32.399 31.065 1.334 RESID 99 (V): H 10.155 10.155 9.027 1.128 RESID 100 (N): N 108.650 108.650 118.424 -9.774 RESID 100 (N): HA 4.104 4.104 4.270 -0.166 RESID 100 (N): C 174.261 174.261 176.920 -2.659 RESID 100 (N): CA 56.866 56.866 57.566 -0.700 RESID 100 (N): CB 34.997 34.997 37.675 -2.678 RESID 100 (N): H 9.728 9.728 7.887 1.841 RESID 101 (E): N 113.125 113.125 121.052 -7.927 RESID 101 (E): HA 3.673 3.673 3.903 -0.230 RESID 101 (E): C 176.245 176.245 178.124 -1.879 RESID 101 (E): CA 59.006 59.006 59.662 -0.656 RESID 101 (E): CB 31.192 31.192 29.588 1.604 RESID 101 (E): H 6.161 6.161 8.205 -2.044 RESID 102 (A): N 122.433 122.433 121.623 0.810 RESID 102 (A): HA 4.197 4.197 4.112 0.085 RESID 102 (A): C 179.545 179.545 179.958 -0.413 RESID 102 (A): CA 55.275 55.275 55.009 0.266 RESID 102 (A): CB 18.324 18.324 18.582 -0.258 RESID 102 (A): H 7.894 7.894 8.437 -0.543 RESID 103 (L): N 116.682 116.682 119.918 -3.236 RESID 103 (L): HA 3.349 3.349 3.958 -0.609 RESID 103 (L): C 178.733 178.733 178.283 0.450 RESID 103 (L): CA 58.063 58.063 57.803 0.260 RESID 103 (L): CB 44.934 44.934 42.285 2.649 RESID 103 (L): H 8.192 8.192 8.186 0.006 RESID 104 (V): N 116.622 116.622 118.598 -1.976 RESID 104 (V): HA 3.909 3.909 3.861 0.048 RESID 104 (V): C 180.472 180.472 177.697 2.775 RESID 104 (V): CA 65.112 65.112 65.078 0.034 RESID 104 (V): CB 32.043 32.043 31.661 0.382 RESID 104 (V): H 6.893 6.893 8.394 -1.501 RESID 105 (R): N 122.916 122.916 119.372 3.544 RESID 105 (R): HA 4.223 4.223 4.327 -0.104 RESID 105 (R): C 175.960 175.960 177.666 -1.706 RESID 105 (R): CA 57.067 57.067 57.413 -0.346 RESID 105 (R): CB 28.562 28.562 29.872 -1.310 RESID 105 (R): H 9.198 9.198 8.073 1.125 RESID 106 (Q): N 112.792 112.792 114.441 -1.649 RESID 106 (Q): HA 4.359 4.359 4.135 0.224 RESID 106 (Q): C 175.821 175.821 176.604 -0.783 RESID 106 (Q): CA 53.859 53.859 55.926 -2.067 RESID 106 (Q): CB 28.332 28.332 29.149 -0.817 RESID 106 (Q): H 7.259 7.259 7.834 -0.575 RESID 107 (G): N 107.032 107.032 106.153 0.879 RESID 107 (G): C 172.693 172.693 174.475 -1.782 RESID 107 (G): CA 46.492 46.492 45.530 0.962 RESID 107 (G): H 8.184 8.184 7.607 0.577 RESID 108 (L): N 115.000 115.000 119.795 -4.795 RESID 108 (L): HA 4.381 4.381 4.514 -0.133 RESID 108 (L): C 173.014 173.014 174.711 -1.697 RESID 108 (L): CA 53.389 53.389 53.529 -0.140 RESID 108 (L): CB 43.274 43.274 41.698 1.576 RESID 108 (L): H 7.750 7.750 8.021 -0.271 RESID 109 (A): N 113.642 113.642 118.180 -4.538 RESID 109 (A): HA 4.442 4.442 5.143 -0.701 RESID 109 (A): C 174.879 174.879 175.166 -0.287 RESID 109 (A): CA 50.538 50.538 51.281 -0.743 RESID 109 (A): CB 24.271 24.271 21.679 2.592 RESID 109 (A): H 7.114 7.114 7.276 -0.162 RESID 110 (K): N 118.413 118.413 118.099 0.314 RESID 110 (K): HA 5.136 5.136 4.875 0.261 RESID 110 (K): C 175.704 175.704 175.023 0.681 RESID 110 (K): CA 54.232 54.232 54.550 -0.318 RESID 110 (K): CB 35.382 35.382 36.204 -0.822 RESID 110 (K): H 8.187 8.187 8.462 -0.275 RESID 111 (V): N 122.160 122.160 122.427 -0.267 RESID 111 (V): HA 4.614 4.614 4.468 0.146 RESID 111 (V): C 176.573 176.573 175.386 1.187 RESID 111 (V): CA 63.109 63.109 61.566 1.543 RESID 111 (V): CB 31.406 31.406 31.679 -0.273 RESID 111 (V): H 9.031 9.031 9.102 -0.071 RESID 112 (A): N 131.550 131.550 132.416 -0.866 RESID 112 (A): HA 4.476 4.476 4.484 -0.008 RESID 112 (A): C 175.102 175.102 175.229 -0.127 RESID 112 (A): CA 51.320 51.320 51.932 -0.612 RESID 112 (A): CB 21.735 21.735 21.131 0.604 RESID 112 (A): H 7.809 7.809 8.379 -0.570 RESID 113 (Y): N 121.894 121.894 118.947 2.947 RESID 113 (Y): HA 4.651 4.651 4.750 -0.099 RESID 113 (Y): C 174.863 174.863 175.660 -0.797 RESID 113 (Y): CA 56.660 56.660 56.112 0.548 RESID 113 (Y): CB 37.563 37.563 38.554 -0.991 RESID 113 (Y): H 8.492 8.492 8.272 0.220 RESID 114 (V): N 123.672 123.672 123.326 0.346 RESID 114 (V): HA 3.930 3.930 3.693 0.237 RESID 114 (V): CA 62.703 62.703 64.377 -1.674 RESID 114 (V): CB 33.495 33.495 32.201 1.294 RESID 114 (V): H 7.800 7.800 8.506 -0.706 RESID 115 (Y): N 123.223 123.223 115.351 7.872 RESID 115 (Y): HA 4.673 4.673 4.549 0.124 RESID 115 (Y): C 175.451 175.451 174.220 1.231 RESID 115 (Y): CA 56.944 56.944 56.271 0.673 RESID 115 (Y): CB 39.484 39.484 41.890 -2.406 RESID 115 (Y): H 8.378 8.378 7.720 0.658 RESID 116 (K): N 124.234 124.234 122.676 1.558 RESID 116 (K): HA 3.968 3.968 4.088 -0.120 RESID 116 (K): CA 57.835 57.835 56.760 1.075 RESID 116 (K): CB 31.949 31.949 31.209 0.740 RESID 116 (K): H 8.578 8.578 8.622 -0.044 RESID 117 (G): N 110.680 110.680 114.517 -3.837 RESID 117 (G): C 174.002 174.002 173.890 0.112 RESID 117 (G): CA 45.400 45.400 45.565 -0.164 RESID 117 (G): H 8.603 8.603 8.487 0.116 RESID 118 (N): N 120.803 120.803 125.220 -4.417 RESID 118 (N): HA 5.258 5.258 5.257 0.001 RESID 118 (N): C 174.128 174.128 174.477 -0.349 RESID 118 (N): CA 51.406 51.406 53.190 -1.784 RESID 118 (N): CB 38.360 38.360 37.939 0.421 RESID 118 (N): H 8.020 8.020 8.252 -0.232 RESID 119 (N): N 116.575 116.575 118.868 -2.293 RESID 119 (N): HA 4.964 4.964 4.958 0.006 RESID 119 (N): C 178.301 178.301 176.452 1.849 RESID 119 (N): CA 51.963 51.963 53.439 -1.476 RESID 119 (N): CB 39.192 39.192 39.746 -0.554 RESID 119 (N): H 7.791 7.791 8.362 -0.571 RESID 120 (T): N 123.638 123.638 118.851 4.787 RESID 120 (T): HA 3.881 3.881 4.125 -0.244 RESID 120 (T): C 177.331 177.331 175.246 2.085 RESID 120 (T): CA 69.069 69.069 66.881 2.188 RESID 120 (T): CB 66.798 66.798 68.933 -2.136 RESID 120 (T): H 10.486 10.486 7.994 2.492 RESID 121 (H): N 112.406 112.406 117.890 -5.484 RESID 121 (H): HA 5.501 5.501 5.233 0.268 RESID 121 (H): C 174.720 174.720 174.981 -0.261 RESID 121 (H): CA 53.301 53.301 55.023 -1.722 RESID 121 (H): CB 28.956 28.956 29.802 -0.846 RESID 121 (H): H 6.954 6.954 8.195 -1.241 RESID 122 (E): N 120.570 120.570 122.350 -1.780 RESID 122 (E): HA 3.792 3.792 3.947 -0.155 RESID 122 (E): C 177.526 177.526 177.859 -0.333 RESID 122 (E): CA 61.439 61.439 60.141 1.298 RESID 122 (E): CB 29.788 29.788 29.466 0.322 RESID 122 (E): H 7.550 7.550 8.284 -0.734 RESID 123 (Q): N 117.758 117.758 117.799 -0.041 RESID 123 (Q): HA 4.046 4.046 4.087 -0.041 RESID 123 (Q): C 178.659 178.659 178.155 0.504 RESID 123 (Q): CA 59.688 59.688 58.486 1.202 RESID 123 (Q): CB 27.381 27.381 27.419 -0.038 RESID 123 (Q): H 8.932 8.932 8.515 0.417 RESID 124 (L): N 121.592 121.592 121.683 -0.091 RESID 124 (L): HA 4.120 4.120 4.139 -0.019 RESID 124 (L): C 179.882 179.882 178.893 0.989 RESID 124 (L): CA 58.247 58.247 57.759 0.488 RESID 124 (L): CB 42.317 42.317 41.912 0.405 RESID 124 (L): H 7.862 7.862 7.598 0.264 RESID 125 (L): N 120.617 120.617 119.548 1.069 RESID 125 (L): HA 4.107 4.107 4.019 0.088 RESID 125 (L): C 178.796 178.796 178.773 0.023 RESID 125 (L): CA 58.599 58.599 59.112 -0.513 RESID 125 (L): CB 40.975 40.975 41.689 -0.714 RESID 125 (L): H 7.940 7.940 8.132 -0.192 RESID 126 (R): N 119.859 119.859 119.421 0.438 RESID 126 (R): HA 4.112 4.112 4.031 0.081 RESID 126 (R): C 179.839 179.839 178.363 1.476 RESID 126 (R): CA 60.004 60.004 59.300 0.704 RESID 126 (R): CB 29.205 29.205 29.513 -0.308 RESID 126 (R): H 9.028 9.028 8.794 0.234 RESID 127 (K): N 122.164 122.164 120.716 1.448 RESID 127 (K): HA 4.170 4.170 4.070 0.100 RESID 127 (K): CA 59.695 59.695 58.699 0.996 RESID 127 (K): CB 32.015 32.015 32.162 -0.147 RESID 127 (K): H 8.191 8.191 8.231 -0.040 RESID 128 (A): N 123.083 123.083 121.965 1.118 RESID 128 (A): HA 4.284 4.284 4.020 0.264 RESID 128 (A): CA 55.044 55.044 55.331 -0.287 RESID 128 (A): CB 17.778 17.778 18.249 -0.471 RESID 128 (A): H 7.439 7.439 8.182 -0.743 RESID 129 (E): N 120.999 120.999 120.653 0.346 RESID 129 (E): HA 3.922 3.922 4.152 -0.230 RESID 129 (E): C 177.565 177.565 178.603 -1.038 RESID 129 (E): CA 59.139 59.139 59.413 -0.274 RESID 129 (E): CB 31.269 31.269 29.726 1.543 RESID 129 (E): H 8.414 8.414 8.555 -0.141 RESID 130 (A): N 119.599 119.599 121.281 -1.682 RESID 130 (A): HA 3.899 3.899 3.749 0.150 RESID 130 (A): C 181.135 181.135 179.583 1.552 RESID 130 (A): CA 54.863 54.863 55.076 -0.213 RESID 130 (A): CB 17.769 17.769 17.810 -0.041 RESID 130 (A): H 8.060 8.060 8.364 -0.304 RESID 131 (Q): N 118.451 118.451 119.290 -0.839 RESID 131 (Q): HA 4.034 4.034 3.962 0.072 RESID 131 (Q): C 177.391 177.391 178.065 -0.674 RESID 131 (Q): CA 58.663 58.663 58.929 -0.267 RESID 131 (Q): CB 28.102 28.102 28.585 -0.483 RESID 131 (Q): H 7.599 7.599 8.307 -0.708 RESID 132 (A): N 123.095 123.095 122.042 1.053 RESID 132 (A): HA 3.984 3.984 4.065 -0.081 RESID 132 (A): C 179.611 179.611 179.576 0.035 RESID 132 (A): CA 55.764 55.764 55.029 0.735 RESID 132 (A): CB 18.557 18.557 18.554 0.003 RESID 132 (A): H 8.031 8.031 8.237 -0.206 RESID 133 (K): N 117.258 117.258 118.263 -1.005 RESID 133 (K): HA 3.461 3.461 3.531 -0.070 RESID 133 (K): C 180.894 180.894 178.997 1.897 RESID 133 (K): CA 59.571 59.571 58.983 0.588 RESID 133 (K): CB 32.423 32.423 32.074 0.349 RESID 133 (K): H 8.226 8.226 7.812 0.414 RESID 134 (K): N 122.279 122.279 117.391 4.888 RESID 134 (K): HA 4.009 4.009 4.054 -0.045 RESID 134 (K): C 178.729 178.729 178.362 0.367 RESID 134 (K): CA 59.212 59.212 58.383 0.829 RESID 134 (K): CB 32.087 32.087 32.248 -0.161 RESID 134 (K): H 7.817 7.817 7.979 -0.162 RESID 135 (E): N 116.338 116.338 117.125 -0.787 RESID 135 (E): HA 4.091 4.091 4.314 -0.223 RESID 135 (E): C 174.666 174.666 176.172 -1.506 RESID 135 (E): CA 56.560 56.560 56.264 0.296 RESID 135 (E): CB 29.941 29.941 29.984 -0.043 RESID 135 (E): H 7.657 7.657 7.892 -0.235 RESID 136 (K): N 116.887 116.887 117.606 -0.719 RESID 136 (K): HA 3.600 3.600 4.149 -0.549 RESID 136 (K): C 175.151 175.151 174.918 0.233 RESID 136 (K): CA 56.863 56.863 56.737 0.126 RESID 136 (K): CB 29.098 29.098 29.792 -0.694 RESID 136 (K): H 7.885 7.885 8.160 -0.275 RESID 137 (L): N 117.258 117.258 122.934 -5.676 RESID 137 (L): HA 4.229 4.229 4.553 -0.324 RESID 137 (L): C 178.664 178.664 177.009 1.655 RESID 137 (L): CA 55.100 55.100 53.748 1.352 RESID 137 (L): CB 44.142 44.142 43.202 0.940 RESID 137 (L): H 7.722 7.722 8.444 -0.722 RESID 138 (N): N 119.244 119.244 122.879 -3.635 RESID 138 (N): HA 3.985 3.985 3.921 0.064 RESID 138 (N): C 176.547 176.547 176.821 -0.274 RESID 138 (N): CA 56.458 56.458 56.425 0.033 RESID 138 (N): CB 38.752 38.752 36.683 2.069 RESID 138 (N): H 9.144 9.144 9.068 0.076 RESID 139 (I): N 124.011 124.011 114.671 9.340 RESID 139 (I): HA 3.368 3.368 3.498 -0.130 RESID 139 (I): C 175.472 175.472 175.588 -0.116 RESID 139 (I): CA 65.649 65.649 63.669 1.980 RESID 139 (I): CB 37.186 37.186 36.963 0.223 RESID 139 (I): H 8.423 8.423 7.123 1.300 RESID 140 (W): N 119.723 119.723 117.839 1.884 RESID 140 (W): HA 4.932 4.932 4.601 0.331 RESID 140 (W): C 176.277 176.277 176.832 -0.555 RESID 140 (W): CA 55.044 55.044 56.515 -1.471 RESID 140 (W): CB 29.976 29.976 29.845 0.131 RESID 140 (W): H 7.839 7.839 7.803 0.036 RESID 141 (S): N 116.042 116.042 112.511 3.531 RESID 141 (S): HA 4.288 4.288 4.628 -0.340 RESID 141 (S): C 175.270 175.270 174.826 0.444 RESID 141 (S): CA 59.847 59.847 57.447 2.400 RESID 141 (S): CB 64.422 64.422 63.795 0.627 RESID 141 (S): H 8.099 8.099 7.630 0.469 RESID 142 (E): N 121.141 121.141 122.680 -1.539 RESID 142 (E): HA 4.488 4.488 4.378 0.110 RESID 142 (E): C 176.249 176.249 176.964 -0.715 RESID 142 (E): CA 56.047 56.047 57.132 -1.085 RESID 142 (E): CB 30.264 30.264 30.719 -0.455 RESID 142 (E): H 7.900 7.900 7.617 0.283 RESID 143 (D): N 121.032 121.032 121.805 -0.773 RESID 143 (D): HA 4.673 4.673 4.774 -0.101 RESID 143 (D): C 176.103 176.103 175.277 0.826 RESID 143 (D): CA 54.669 54.669 53.388 1.281 RESID 143 (D): CB 41.044 41.044 39.894 1.150 RESID 143 (D): H 8.360 8.360 8.306 0.054 RESID 144 (N): N 119.258 119.258 121.140 -1.882 RESID 144 (N): HA 4.821 4.821 4.721 0.100 RESID 144 (N): C 175.291 175.291 176.094 -0.803 RESID 144 (N): CA 53.239 53.239 53.306 -0.067 RESID 144 (N): CB 39.067 39.067 38.751 0.316 RESID 144 (N): H 8.392 8.392 7.896 0.496 RESID 145 (A): N 123.960 123.960 128.595 -4.635 RESID 145 (A): HA 4.358 4.358 4.042 0.316 RESID 145 (A): C 177.736 177.736 176.924 0.812 RESID 145 (A): CA 53.042 53.042 53.731 -0.689 RESID 145 (A): CB 19.247 19.247 19.135 0.112 RESID 145 (A): H 8.252 8.252 8.635 -0.383 RESID 146 (D): N 118.807 118.807 116.605 2.202 RESID 146 (D): HA 4.710 4.710 4.341 0.369 RESID 146 (D): C 176.455 176.455 175.839 0.616 RESID 146 (D): CA 54.246 54.246 54.960 -0.714 RESID 146 (D): CB 41.036 41.036 39.532 1.504 RESID 146 (D): H 8.347 8.347 7.979 0.368 RESID 147 (S): N 115.948 115.948 114.795 1.153 RESID 147 (S): HA 4.504 4.504 4.532 -0.028 RESID 147 (S): C 175.272 175.272 174.146 1.126 RESID 147 (S): CA 58.686 58.686 59.050 -0.364 RESID 147 (S): CB 63.992 63.992 64.729 -0.737 RESID 147 (S): H 8.214 8.214 8.706 -0.492 RESID 148 (G): N 111.053 111.053 111.725 -0.672 RESID 148 (G): CA 45.548 45.548 45.240 0.308 RESID 148 (G): H 8.471 8.471 8.053 0.418 N HA C CA CB H RESID 3 (S): 0.617 -0.046 0.445 0.203 -0.806 0.706 RESID 4 (T): -2.164 -0.032 0.705 -1.607 -0.094 -0.348 RESID 5 (K): -0.493 -0.118 ----- 0.404 -0.144 0.423 RESID 6 (K): ----- 0.010 0.266 0.543 0.024 ----- RESID 7 (L): -0.356 -0.072 -0.149 0.316 -1.175 0.154 RESID 8 (H): -2.256 0.148 -0.748 0.263 -0.636 -0.074 RESID 9 (K): -0.033 -0.121 0.934 0.944 -0.021 -0.184 RESID 10 (E): 0.022 0.082 ----- 0.211 -0.183 0.162 RESID 11 (P): ----- -0.008 0.181 0.745 0.647 ----- RESID 12 (A): -6.150 -0.695 0.039 1.311 1.398 -1.021 RESID 13 (T): -8.003 0.032 0.213 -0.540 -0.061 -0.520 RESID 14 (L): -4.050 -0.068 ----- 0.829 1.492 0.280 RESID 15 (I): -2.384 0.074 0.247 1.167 -0.571 -0.513 RESID 16 (K): -4.178 0.024 -0.315 0.488 -0.345 -0.042 RESID 17 (A): 0.235 0.190 -0.994 -0.501 -0.994 0.781 RESID 18 (I): 0.571 0.097 -1.551 0.616 -0.139 -0.633 RESID 19 (D): 3.473 -0.140 0.531 -0.076 -4.070 0.070 RESID 20 (G): -5.713 ----- -1.146 1.457 ----- 0.578 RESID 21 (D): -15.841 0.278 0.474 -2.298 0.181 -0.200 RESID 22 (T): 3.465 0.429 1.076 -0.214 -0.394 -0.282 RESID 23 (V): -4.282 0.150 -2.268 -0.909 0.767 -0.293 RESID 24 (K): -0.358 0.412 -0.522 -0.321 1.698 0.324 RESID 25 (L): 1.985 -0.067 -1.256 0.237 -0.200 -0.105 RESID 26 (M): -0.340 0.035 0.657 -0.237 -1.414 0.379 RESID 27 (Y): 0.242 -0.114 -1.479 0.467 1.443 -0.466 RESID 28 (K): -2.486 -0.139 1.224 0.216 -1.332 0.339 RESID 29 (G): -0.032 ----- -0.556 0.659 ----- -0.064 RESID 30 (Q): -0.377 0.256 ----- 0.017 0.433 -0.378 RESID 31 (P): ----- 0.094 1.056 -0.165 -0.518 ----- RESID 32 (M): 0.516 -0.116 0.024 0.698 -0.170 0.289 RESID 33 (T): 0.628 -0.093 -1.730 0.876 0.477 0.404 RESID 34 (F): -2.900 0.532 -1.126 -2.108 2.432 -0.157 RESID 35 (R): 1.620 0.606 0.721 -1.873 -0.405 0.362 RESID 36 (L): -4.371 0.130 ----- 0.833 0.569 -0.496 RESID 37 (L): -2.441 -0.056 -1.888 -0.580 2.353 0.245 RESID 38 (L): -5.647 0.067 -0.880 1.302 1.009 -0.166 RESID 39 (V): -10.652 0.562 0.204 -1.787 0.356 -0.333 RESID 40 (D): -4.863 0.104 1.754 0.369 1.001 -0.189 RESID 41 (T): -4.902 0.087 ----- -0.322 -2.413 0.229 RESID 42 (P): ----- 0.032 ----- 1.116 0.114 ----- RESID 43 (E): 2.501 0.462 -0.583 -3.135 1.907 -0.508 RESID 44 (T): 5.603 -0.004 1.158 0.584 -0.939 0.557 RESID 45 (K): -0.370 -0.429 0.232 1.152 -1.637 0.330 RESID 46 (H): 2.623 -0.389 ----- 0.918 4.117 -0.226 RESID 47 (P): ----- -0.079 ----- -0.144 0.962 ----- RESID 48 (K): 1.248 -0.012 1.213 0.497 -1.645 0.345 RESID 49 (K): 0.235 -0.108 1.367 1.044 -1.253 0.262 RESID 50 (G): -1.412 ----- 0.027 0.677 ----- 0.126 RESID 51 (V): -6.723 0.130 ----- 0.695 1.580 -0.585 RESID 52 (E): -4.019 0.119 ----- -0.145 -0.584 0.433 RESID 53 (K): ----- -0.394 ----- 1.735 2.364 ----- RESID 54 (Y): ----- -0.090 -0.176 2.644 -1.255 ----- RESID 55 (G): -0.538 ----- ----- 1.520 ----- 0.215 RESID 56 (P): ----- 0.209 ----- -0.551 0.529 ----- RESID 57 (E): ----- 0.091 0.608 0.563 0.151 ----- RESID 58 (A): 1.479 0.193 -1.014 0.393 0.073 0.563 RESID 59 (S): -3.256 -0.377 -2.291 0.107 -0.322 -0.308 RESID 60 (A): 0.089 -0.046 -0.094 0.382 -0.039 -0.122 RESID 61 (F): 1.433 -0.259 1.090 0.042 0.146 -0.438 RESID 62 (T): 2.989 -0.335 -2.325 0.480 -0.046 -0.001 RESID 63 (K): -1.683 -0.288 -4.711 0.252 0.610 -0.665 RESID 64 (K): -2.590 -0.003 -0.092 0.473 0.529 0.120 RESID 65 (M): -2.300 -0.005 0.597 0.363 -0.169 -0.306 RESID 66 (V): -6.773 0.395 0.448 -0.912 0.159 0.218 RESID 67 (E): 3.127 -0.179 0.381 0.992 -0.845 0.662 RESID 68 (N): -3.319 0.034 -0.149 -1.221 -0.889 -0.657 RESID 69 (A): -1.453 0.343 1.333 -1.530 0.098 -1.087 RESID 70 (K): 4.345 0.169 1.788 0.556 -0.750 1.765 RESID 71 (K): 1.663 0.159 0.632 0.117 1.481 1.300 RESID 72 (I): 1.526 0.317 0.499 -1.788 -0.499 0.372 RESID 73 (E): -4.746 -0.166 -0.452 -0.665 2.401 -0.357 RESID 74 (V): 1.551 -0.486 0.307 -0.043 -0.600 0.479 RESID 75 (E): 1.265 -0.111 -0.029 0.246 2.518 -0.087 RESID 76 (F): -0.277 0.258 0.138 -0.798 0.479 0.753 RESID 77 (D): 1.266 0.362 1.037 -1.644 -0.108 0.836 RESID 78 (K): 0.339 -0.166 0.419 0.717 0.946 1.788 RESID 79 (G): 2.820 ----- -0.347 -1.065 ----- -0.491 RESID 80 (Q): 6.980 -0.233 ----- 2.326 -1.901 0.191 RESID 81 (R): 5.194 -0.359 0.658 2.182 -0.015 0.332 RESID 82 (T): -4.175 0.208 1.318 -2.192 1.164 -0.177 RESID 83 (D): -5.739 -0.434 0.733 -1.678 -0.589 -0.530 RESID 84 (K): -3.293 0.228 -0.517 -1.149 -0.524 -0.563 RESID 85 (Y): 1.731 0.064 0.763 -0.365 0.394 0.047 RESID 86 (G): 0.496 ----- 0.456 0.061 ----- 0.215 RESID 87 (R): 2.450 0.068 ----- 0.666 -0.653 0.875 RESID 88 (G): -0.788 ----- -1.152 0.864 ----- 0.126 RESID 89 (L): -3.838 0.370 0.201 -1.196 1.183 -0.040 RESID 90 (A): -7.810 0.560 ----- -0.652 2.832 -0.168 RESID 91 (Y): 4.582 0.050 ----- -1.368 -2.292 0.437 RESID 92 (I): 0.201 0.297 ----- -0.792 -1.826 -1.253 RESID 93 (Y): -2.499 0.045 -0.165 0.628 0.641 0.194 RESID 94 (A): -1.260 0.406 -1.402 -0.460 1.996 0.150 RESID 95 (D): 3.065 0.177 -0.085 1.087 -0.652 0.483 RESID 96 (G): -0.014 ----- -0.154 0.436 ----- 0.953 RESID 97 (K): -0.981 0.207 0.158 -1.307 -0.190 -0.108 RESID 98 (M): -0.644 -0.644 0.906 0.327 1.700 0.269 RESID 99 (V): 7.838 0.019 -0.370 0.016 1.334 1.128 RESID 100 (N): -9.774 -0.166 -2.659 -0.700 -2.678 1.841 RESID 101 (E): -7.927 -0.230 -1.879 -0.656 1.604 -2.044 RESID 102 (A): 0.810 0.085 -0.413 0.266 -0.258 -0.543 RESID 103 (L): -3.236 -0.609 0.450 0.260 2.649 0.006 RESID 104 (V): -1.976 0.048 2.775 0.034 0.382 -1.501 RESID 105 (R): 3.544 -0.104 -1.706 -0.346 -1.310 1.125 RESID 106 (Q): -1.649 0.224 -0.783 -2.067 -0.817 -0.575 RESID 107 (G): 0.879 ----- -1.782 0.962 ----- 0.577 RESID 108 (L): -4.795 -0.133 -1.697 -0.140 1.576 -0.271 RESID 109 (A): -4.538 -0.701 -0.287 -0.743 2.592 -0.162 RESID 110 (K): 0.314 0.261 0.681 -0.318 -0.822 -0.275 RESID 111 (V): -0.267 0.146 1.187 1.543 -0.273 -0.071 RESID 112 (A): -0.866 -0.008 -0.127 -0.612 0.604 -0.570 RESID 113 (Y): 2.947 -0.099 -0.797 0.548 -0.991 0.220 RESID 114 (V): 0.346 0.237 ----- -1.674 1.294 -0.706 RESID 115 (Y): 7.872 0.124 1.231 0.673 -2.406 0.658 RESID 116 (K): 1.558 -0.120 ----- 1.075 0.740 -0.044 RESID 117 (G): -3.837 ----- 0.112 -0.164 ----- 0.116 RESID 118 (N): -4.417 0.001 -0.349 -1.784 0.421 -0.232 RESID 119 (N): -2.293 0.006 1.849 -1.476 -0.554 -0.571 RESID 120 (T): 4.787 -0.244 2.085 2.188 -2.136 2.492 RESID 121 (H): -5.484 0.268 -0.261 -1.722 -0.846 -1.241 RESID 122 (E): -1.780 -0.155 -0.333 1.298 0.322 -0.734 RESID 123 (Q): -0.041 -0.041 0.504 1.202 -0.038 0.417 RESID 124 (L): -0.091 -0.019 0.989 0.488 0.405 0.264 RESID 125 (L): 1.069 0.088 0.023 -0.513 -0.714 -0.192 RESID 126 (R): 0.438 0.081 1.476 0.704 -0.308 0.234 RESID 127 (K): 1.448 0.100 ----- 0.996 -0.147 -0.040 RESID 128 (A): 1.118 0.264 ----- -0.287 -0.471 -0.743 RESID 129 (E): 0.346 -0.230 -1.038 -0.274 1.543 -0.141 RESID 130 (A): -1.682 0.150 1.552 -0.213 -0.041 -0.304 RESID 131 (Q): -0.839 0.072 -0.674 -0.267 -0.483 -0.708 RESID 132 (A): 1.053 -0.081 0.035 0.735 0.003 -0.206 RESID 133 (K): -1.005 -0.070 1.897 0.588 0.349 0.414 RESID 134 (K): 4.888 -0.045 0.367 0.829 -0.161 -0.162 RESID 135 (E): -0.787 -0.223 -1.506 0.296 -0.043 -0.235 RESID 136 (K): -0.719 -0.549 0.233 0.126 -0.694 -0.275 RESID 137 (L): -5.676 -0.324 1.655 1.352 0.940 -0.722 RESID 138 (N): -3.635 0.064 -0.274 0.033 2.069 0.076 RESID 139 (I): 9.340 -0.130 -0.116 1.980 0.223 1.300 RESID 140 (W): 1.884 0.331 -0.555 -1.471 0.131 0.036 RESID 141 (S): 3.531 -0.340 0.444 2.400 0.627 0.469 RESID 142 (E): -1.539 0.110 -0.715 -1.085 -0.455 0.283 RESID 143 (D): -0.773 -0.101 0.826 1.281 1.150 0.054 RESID 144 (N): -1.882 0.100 -0.803 -0.067 0.316 0.496 RESID 145 (A): -4.635 0.316 0.812 -0.689 0.112 -0.383 RESID 146 (D): 2.202 0.369 0.616 -0.714 1.504 0.368 RESID 147 (S): 1.153 -0.028 1.126 -0.364 -0.737 -0.492 RESID 148 (G): -0.672 ----- ----- 0.308 ----- 0.418 DATA CS_STAT_INFO N RMS: 3.764 ppm Count: 137 Average Difference: 0.796 +/- 3.693 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 158 Average Difference: -0.037 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 123 Average Difference: -0.002 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 147 Average Difference: -0.048 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.233 ppm Count: 136 Average Difference: -0.126 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 137 Average Difference: -0.035 +/- 0.630 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.482 4.482 4.541 -0.059 RESID 2 (T): C 174.407 174.407 175.083 -0.676 RESID 2 (T): CA 62.030 62.030 61.597 0.433 RESID 2 (T): CB 69.882 69.882 70.266 -0.384 RESID 3 (S): N 118.622 118.622 117.004 1.618 RESID 3 (S): HA 4.640 4.640 4.095 0.545 RESID 3 (S): C 174.835 174.835 174.485 0.350 RESID 3 (S): CA 58.043 58.043 60.250 -2.207 RESID 3 (S): CB 63.970 63.970 62.384 1.586 RESID 3 (S): H 8.500 8.500 8.345 0.155 RESID 4 (T): N 116.700 116.700 117.275 -0.575 RESID 4 (T): HA 4.423 4.423 4.516 -0.093 RESID 4 (T): C 174.484 174.484 172.878 1.606 RESID 4 (T): CA 61.829 61.829 62.020 -0.192 RESID 4 (T): CB 69.667 69.667 69.964 -0.297 RESID 4 (T): H 8.289 8.289 8.324 -0.035 RESID 5 (K): N 123.916 123.916 123.387 0.529 RESID 5 (K): HA 4.417 4.417 4.496 -0.079 RESID 5 (K): CA 56.301 56.301 55.748 0.552 RESID 5 (K): CB 33.006 33.006 34.457 -1.451 RESID 5 (K): H 8.328 8.328 8.153 0.175 RESID 6 (K): HA 4.411 4.411 4.408 0.003 RESID 6 (K): C 176.372 176.372 176.048 0.324 RESID 6 (K): CA 56.009 56.009 55.403 0.606 RESID 6 (K): CB 33.465 33.465 30.490 2.975 RESID 7 (L): N 122.350 122.350 118.851 3.499 RESID 7 (L): HA 4.590 4.590 3.851 0.739 RESID 7 (L): C 176.841 176.841 175.924 0.917 RESID 7 (L): CA 54.618 54.618 55.818 -1.200 RESID 7 (L): CB 41.585 41.585 41.522 0.063 RESID 7 (L): H 8.361 8.361 7.973 0.388 RESID 8 (H): N 118.230 118.230 116.609 1.621 RESID 8 (H): HA 5.049 5.049 4.941 0.108 RESID 8 (H): C 173.507 173.507 174.207 -0.700 RESID 8 (H): CA 54.914 54.914 54.022 0.892 RESID 8 (H): CB 31.022 31.022 30.234 0.788 RESID 8 (H): H 8.898 8.898 8.007 0.891 RESID 9 (K): N 124.021 124.021 127.118 -3.097 RESID 9 (K): HA 4.833 4.833 4.958 -0.125 RESID 9 (K): C 176.474 176.474 176.346 0.128 RESID 9 (K): CA 56.061 56.061 56.439 -0.378 RESID 9 (K): CB 34.632 34.632 33.136 1.496 RESID 9 (K): H 8.525 8.525 8.799 -0.274 RESID 10 (E): N 122.999 122.999 124.674 -1.675 RESID 10 (E): HA 5.096 5.096 4.952 0.144 RESID 10 (E): CA 53.325 53.325 53.535 -0.210 RESID 10 (E): CB 33.120 33.120 33.621 -0.501 RESID 10 (E): H 9.418 9.418 9.174 0.244 RESID 11 (P): HA 4.962 4.962 4.916 0.046 RESID 11 (P): C 175.482 175.482 175.187 0.295 RESID 11 (P): CA 63.174 63.174 62.594 0.580 RESID 11 (P): CB 33.036 33.036 32.244 0.792 RESID 12 (A): N 119.908 119.908 125.776 -5.868 RESID 12 (A): HA 5.054 5.054 5.717 -0.663 RESID 12 (A): C 175.561 175.561 175.640 -0.079 RESID 12 (A): CA 51.587 51.587 50.073 1.514 RESID 12 (A): CB 24.660 24.660 23.276 1.384 RESID 12 (A): H 8.125 8.125 9.059 -0.934 RESID 13 (T): N 109.028 109.028 114.379 -5.351 RESID 13 (T): HA 4.752 4.752 4.730 0.022 RESID 13 (T): C 174.132 174.132 173.564 0.568 RESID 13 (T): CA 60.511 60.511 61.085 -0.574 RESID 13 (T): CB 71.499 71.499 72.474 -0.975 RESID 13 (T): H 8.109 8.109 8.637 -0.528 RESID 14 (L): N 125.279 125.279 128.109 -2.830 RESID 14 (L): HA 4.175 4.175 4.245 -0.070 RESID 14 (L): CA 56.759 56.759 55.912 0.847 RESID 14 (L): CB 43.000 43.000 41.882 1.118 RESID 14 (L): H 9.200 9.200 8.949 0.251 RESID 15 (I): N 125.098 125.098 126.627 -1.529 RESID 15 (I): HA 4.279 4.279 4.268 0.011 RESID 15 (I): C 175.938 175.938 175.263 0.675 RESID 15 (I): CA 64.070 64.070 62.425 1.645 RESID 15 (I): CB 38.936 38.936 40.058 -1.122 RESID 15 (I): H 8.455 8.455 9.064 -0.609 RESID 16 (K): N 114.598 114.598 118.089 -3.491 RESID 16 (K): HA 4.484 4.484 4.503 -0.019 RESID 16 (K): C 174.173 174.173 174.239 -0.066 RESID 16 (K): CA 56.453 56.453 55.749 0.704 RESID 16 (K): CB 35.764 35.764 34.989 0.775 RESID 16 (K): H 8.113 8.113 8.090 0.023 RESID 17 (A): N 129.739 129.739 130.535 -0.796 RESID 17 (A): HA 4.514 4.514 4.389 0.125 RESID 17 (A): C 175.715 175.715 176.415 -0.700 RESID 17 (A): CA 52.382 52.382 52.593 -0.211 RESID 17 (A): CB 18.396 18.396 19.353 -0.957 RESID 17 (A): H 9.518 9.518 8.900 0.618 RESID 18 (I): N 123.773 123.773 123.545 0.228 RESID 18 (I): HA 4.142 4.142 4.190 -0.048 RESID 18 (I): C 175.319 175.319 177.592 -2.273 RESID 18 (I): CA 63.271 63.271 62.950 0.321 RESID 18 (I): CB 38.304 38.304 38.691 -0.387 RESID 18 (I): H 8.068 8.068 8.734 -0.666 RESID 19 (D): N 119.123 119.123 116.174 2.949 RESID 19 (D): HA 4.694 4.694 4.986 -0.292 RESID 19 (D): C 176.994 176.994 176.669 0.325 RESID 19 (D): CA 53.808 53.808 53.901 -0.094 RESID 19 (D): CB 39.792 39.792 43.658 -3.866 RESID 19 (D): H 8.355 8.355 8.408 -0.053 RESID 20 (G): N 104.035 104.035 109.818 -5.783 RESID 20 (G): C 173.282 173.282 174.262 -0.980 RESID 20 (G): CA 47.507 47.507 45.767 1.740 RESID 20 (G): H 8.663 8.663 7.804 0.859 RESID 21 (D): N 110.701 110.701 126.660 -15.959 RESID 21 (D): HA 4.992 4.992 4.705 0.287 RESID 21 (D): C 174.957 174.957 174.494 0.463 RESID 21 (D): CA 51.485 51.485 54.032 -2.547 RESID 21 (D): CB 39.655 39.655 38.905 0.750 RESID 21 (D): H 7.874 7.874 8.104 -0.230 RESID 22 (T): N 115.354 115.354 115.450 -0.096 RESID 22 (T): HA 5.674 5.674 4.718 0.956 RESID 22 (T): C 174.220 174.220 172.758 1.462 RESID 22 (T): CA 61.689 61.689 62.457 -0.768 RESID 22 (T): CB 70.238 70.238 70.032 0.205 RESID 22 (T): H 7.612 7.612 8.086 -0.474 RESID 23 (V): N 119.549 119.549 124.350 -4.801 RESID 23 (V): HA 4.677 4.677 4.559 0.118 RESID 23 (V): C 172.225 172.225 174.007 -1.782 RESID 23 (V): CA 60.054 60.054 60.955 -0.901 RESID 23 (V): CB 36.323 36.323 35.983 0.340 RESID 23 (V): H 9.062 9.062 9.356 -0.294 RESID 24 (K): N 127.206 127.206 123.781 3.425 RESID 24 (K): HA 5.466 5.466 5.279 0.187 RESID 24 (K): C 175.280 175.280 175.639 -0.359 RESID 24 (K): CA 55.910 55.910 55.561 0.349 RESID 24 (K): CB 34.644 34.644 33.910 0.734 RESID 24 (K): H 9.493 9.493 9.034 0.459 RESID 25 (L): N 127.186 127.186 124.916 2.270 RESID 25 (L): HA 5.264 5.264 5.468 -0.204 RESID 25 (L): C 174.627 174.627 175.786 -1.159 RESID 25 (L): CA 53.127 53.127 52.833 0.294 RESID 25 (L): CB 45.613 45.613 46.263 -0.650 RESID 25 (L): H 9.437 9.437 9.591 -0.154 RESID 26 (M): N 122.117 122.117 121.828 0.289 RESID 26 (M): HA 4.902 4.902 4.921 -0.019 RESID 26 (M): C 175.255 175.255 174.618 0.637 RESID 26 (M): CA 54.677 54.677 55.396 -0.719 RESID 26 (M): CB 31.535 31.535 33.809 -2.274 RESID 26 (M): H 9.588 9.588 9.152 0.436 RESID 27 (Y): N 129.782 129.782 128.371 1.411 RESID 27 (Y): HA 5.092 5.092 5.046 0.046 RESID 27 (Y): C 173.942 173.942 175.167 -1.225 RESID 27 (Y): CA 56.815 56.815 56.967 -0.152 RESID 27 (Y): CB 41.879 41.879 41.405 0.474 RESID 27 (Y): H 9.119 9.119 9.476 -0.357 RESID 28 (K): N 127.348 127.348 130.348 -3.000 RESID 28 (K): HA 3.635 3.635 3.741 -0.106 RESID 28 (K): C 177.023 177.023 175.757 1.266 RESID 28 (K): CA 57.440 57.440 57.553 -0.114 RESID 28 (K): CB 29.652 29.652 31.576 -1.924 RESID 28 (K): H 9.333 9.333 8.955 0.378 RESID 29 (G): N 102.375 102.375 103.017 -0.642 RESID 29 (G): C 173.798 173.798 173.940 -0.142 RESID 29 (G): CA 45.520 45.520 44.748 0.772 RESID 29 (G): H 8.458 8.458 8.441 0.017 RESID 30 (Q): N 118.999 118.999 117.825 1.174 RESID 30 (Q): HA 5.084 5.084 4.874 0.210 RESID 30 (Q): CA 52.423 52.423 52.117 0.306 RESID 30 (Q): CB 31.475 31.475 30.263 1.212 RESID 30 (Q): H 7.855 7.855 8.322 -0.467 RESID 31 (P): HA 4.918 4.918 4.813 0.105 RESID 31 (P): C 177.349 177.349 175.949 1.400 RESID 31 (P): CA 62.618 62.618 63.023 -0.405 RESID 31 (P): CB 31.903 31.903 32.276 -0.373 RESID 32 (M): N 125.934 125.934 124.821 1.113 RESID 32 (M): HA 4.695 4.695 4.855 -0.160 RESID 32 (M): C 174.400 174.400 174.291 0.109 RESID 32 (M): CA 55.951 55.951 55.081 0.870 RESID 32 (M): CB 37.053 37.053 37.650 -0.597 RESID 32 (M): H 9.616 9.616 9.395 0.221 RESID 33 (T): N 123.785 123.785 122.992 0.793 RESID 33 (T): HA 4.608 4.608 5.050 -0.442 RESID 33 (T): C 172.988 172.988 174.299 -1.311 RESID 33 (T): CA 63.782 63.782 62.348 1.434 RESID 33 (T): CB 68.472 68.472 68.723 -0.251 RESID 33 (T): H 8.964 8.964 8.542 0.422 RESID 34 (F): N 125.608 125.608 128.210 -2.602 RESID 34 (F): HA 5.065 5.065 4.647 0.418 RESID 34 (F): C 173.983 173.983 175.083 -1.100 RESID 34 (F): CA 57.259 57.259 58.599 -1.340 RESID 34 (F): CB 42.491 42.491 40.480 2.011 RESID 34 (F): H 9.592 9.592 9.611 -0.019 RESID 35 (R): N 122.822 122.822 120.106 2.716 RESID 35 (R): HA 5.309 5.309 4.691 0.618 RESID 35 (R): C 175.314 175.314 175.021 0.293 RESID 35 (R): CA 52.407 52.407 54.038 -1.631 RESID 35 (R): CB 32.713 32.713 34.158 -1.445 RESID 35 (R): H 9.564 9.564 9.170 0.394 RESID 36 (L): N 122.916 122.916 127.117 -4.201 RESID 36 (L): HA 4.430 4.430 4.314 0.116 RESID 36 (L): CA 55.448 55.448 54.507 0.941 RESID 36 (L): CB 41.818 41.818 41.147 0.671 RESID 36 (L): H 8.405 8.405 9.054 -0.649 RESID 37 (L): N 124.886 124.886 126.853 -1.967 RESID 37 (L): HA 4.003 4.003 3.976 0.027 RESID 37 (L): C 175.160 175.160 177.171 -2.011 RESID 37 (L): CA 55.710 55.710 56.190 -0.480 RESID 37 (L): CB 44.493 44.493 42.018 2.475 RESID 37 (L): H 7.790 7.790 7.678 0.112 RESID 38 (L): N 112.478 112.478 118.295 -5.817 RESID 38 (L): HA 4.207 4.207 4.047 0.160 RESID 38 (L): C 174.912 174.912 175.624 -0.712 RESID 38 (L): CA 57.024 57.024 55.659 1.365 RESID 38 (L): CB 40.696 40.696 39.695 1.001 RESID 38 (L): H 8.427 8.427 8.482 -0.055 RESID 39 (V): N 109.163 109.163 118.504 -9.341 RESID 39 (V): HA 5.233 5.233 4.666 0.567 RESID 39 (V): C 174.471 174.471 175.132 -0.661 RESID 39 (V): CA 59.038 59.038 60.644 -1.606 RESID 39 (V): CB 35.158 35.158 34.434 0.724 RESID 39 (V): H 7.051 7.051 7.384 -0.333 RESID 40 (D): N 123.141 123.141 128.943 -5.802 RESID 40 (D): HA 5.102 5.102 4.895 0.207 RESID 40 (D): C 176.364 176.364 175.037 1.327 RESID 40 (D): CA 53.329 53.329 52.869 0.460 RESID 40 (D): CB 43.165 43.165 42.513 0.652 RESID 40 (D): H 8.909 8.909 9.151 -0.242 RESID 41 (T): N 117.323 117.323 121.800 -4.477 RESID 41 (T): HA 4.826 4.826 5.037 -0.211 RESID 41 (T): CA 58.999 58.999 59.537 -0.538 RESID 41 (T): CB 68.107 68.107 70.875 -2.768 RESID 41 (T): H 8.137 8.137 8.054 0.083 RESID 42 (P): HA 4.463 4.463 4.571 -0.108 RESID 42 (P): CA 63.196 63.196 62.376 0.820 RESID 42 (P): CB 32.162 32.162 32.497 -0.335 RESID 43 (E): N 121.674 121.674 119.031 2.643 RESID 43 (E): HA 4.426 4.426 4.261 0.165 RESID 43 (E): C 176.472 176.472 176.614 -0.142 RESID 43 (E): CA 56.377 56.377 56.449 -0.072 RESID 43 (E): CB 31.043 31.043 30.046 0.997 RESID 43 (E): H 8.511 8.511 8.431 0.080 RESID 44 (T): N 113.782 113.782 118.740 -4.958 RESID 44 (T): HA 4.368 4.368 4.504 -0.136 RESID 44 (T): C 174.776 174.776 173.878 0.898 RESID 44 (T): CA 62.354 62.354 62.258 0.096 RESID 44 (T): CB 69.528 69.528 68.109 1.419 RESID 44 (T): H 8.400 8.400 9.457 -1.057 RESID 45 (K): N 122.757 122.757 124.930 -2.173 RESID 45 (K): HA 4.407 4.407 4.392 0.015 RESID 45 (K): C 176.159 176.159 174.451 1.708 RESID 45 (K): CA 56.301 56.301 55.430 0.871 RESID 45 (K): CB 32.948 32.948 35.048 -2.100 RESID 45 (K): H 8.266 8.266 7.729 0.537 RESID 46 (H): N 122.430 122.430 117.880 4.550 RESID 46 (H): HA 4.435 4.435 4.396 0.039 RESID 46 (H): CA 56.026 56.026 55.656 0.370 RESID 46 (H): CB 33.392 33.392 28.937 4.455 RESID 46 (H): H 8.228 8.228 8.328 -0.100 RESID 47 (P): HA 4.391 4.391 4.467 -0.076 RESID 47 (P): CA 63.892 63.892 63.390 0.502 RESID 47 (P): CB 32.037 32.037 31.573 0.464 RESID 48 (K): N 120.187 120.187 124.893 -4.706 RESID 48 (K): HA 4.417 4.417 4.488 -0.071 RESID 48 (K): C 176.783 176.783 174.242 2.541 RESID 48 (K): CA 56.710 56.710 55.641 1.069 RESID 48 (K): CB 33.343 33.343 35.862 -2.519 RESID 48 (K): H 8.649 8.649 7.961 0.688 RESID 49 (K): N 120.562 120.562 122.131 -1.569 RESID 49 (K): HA 4.322 4.322 4.193 0.129 RESID 49 (K): C 176.543 176.543 174.651 1.892 RESID 49 (K): CA 56.758 56.758 54.852 1.906 RESID 49 (K): CB 33.024 33.024 33.490 -0.466 RESID 49 (K): H 8.433 8.433 8.154 0.279 RESID 50 (G): N 110.519 110.519 111.018 -0.499 RESID 50 (G): C 173.447 173.447 172.970 0.477 RESID 50 (G): CA 45.611 45.611 45.937 -0.326 RESID 50 (G): H 8.484 8.484 8.265 0.219 RESID 51 (V): N 118.969 118.969 118.481 0.488 RESID 51 (V): HA 4.219 4.219 4.368 -0.149 RESID 51 (V): CA 62.334 62.334 61.940 0.395 RESID 51 (V): CB 32.642 32.642 30.777 1.865 RESID 51 (V): H 7.978 7.978 8.217 -0.239 RESID 52 (E): N 124.443 124.443 121.695 2.748 RESID 52 (E): HA 4.312 4.312 4.585 -0.273 RESID 52 (E): CA 56.608 56.608 54.819 1.789 RESID 52 (E): CB 30.119 30.119 31.592 -1.473 RESID 52 (E): H 8.586 8.586 7.894 0.692 RESID 53 (K): HA 4.036 4.036 4.303 -0.267 RESID 53 (K): CA 58.086 58.086 57.318 0.768 RESID 53 (K): CB 32.539 32.539 31.861 0.678 RESID 54 (Y): HA 4.463 4.463 4.524 -0.061 RESID 54 (Y): C 176.377 176.377 175.733 0.644 RESID 54 (Y): CA 61.025 61.025 58.172 2.853 RESID 54 (Y): CB 36.993 36.993 37.048 -0.055 RESID 55 (G): N 109.310 109.310 108.601 0.709 RESID 55 (G): CA 48.664 48.664 47.087 1.577 RESID 55 (G): H 8.707 8.707 8.195 0.512 RESID 56 (P): HA 4.387 4.387 4.224 0.163 RESID 56 (P): CA 65.114 65.114 65.603 -0.489 RESID 56 (P): CB 31.784 31.784 31.381 0.403 RESID 57 (E): HA 4.196 4.196 4.181 0.015 RESID 57 (E): C 179.340 179.340 178.131 1.209 RESID 57 (E): CA 59.930 59.930 59.024 0.906 RESID 57 (E): CB 28.969 28.969 29.040 -0.071 RESID 58 (A): N 124.556 124.556 122.128 2.428 RESID 58 (A): HA 4.220 4.220 4.044 0.176 RESID 58 (A): C 178.846 178.846 179.689 -0.843 RESID 58 (A): CA 55.841 55.841 55.522 0.319 RESID 58 (A): CB 18.220 18.220 18.242 -0.022 RESID 58 (A): H 8.871 8.871 7.829 1.042 RESID 59 (S): N 111.761 111.761 114.371 -2.610 RESID 59 (S): HA 3.785 3.785 4.167 -0.382 RESID 59 (S): C 174.150 174.150 176.283 -2.133 RESID 59 (S): CA 61.932 61.932 62.271 -0.339 RESID 59 (S): CB 62.774 62.774 63.053 -0.279 RESID 59 (S): H 8.213 8.213 8.738 -0.525 RESID 60 (A): N 122.832 122.832 123.123 -0.291 RESID 60 (A): HA 4.103 4.103 4.273 -0.170 RESID 60 (A): C 179.191 179.191 179.513 -0.322 RESID 60 (A): CA 55.009 55.009 54.443 0.566 RESID 60 (A): CB 18.317 18.317 18.242 0.075 RESID 60 (A): H 8.210 8.210 7.370 0.840 RESID 61 (F): N 121.669 121.669 120.399 1.270 RESID 61 (F): HA 4.077 4.077 4.112 -0.035 RESID 61 (F): C 178.125 178.125 177.300 0.825 RESID 61 (F): CA 61.852 61.852 62.210 -0.358 RESID 61 (F): CB 39.877 39.877 39.390 0.487 RESID 61 (F): H 8.295 8.295 8.796 -0.500 RESID 62 (T): N 120.225 120.225 116.366 3.859 RESID 62 (T): HA 3.599 3.599 3.985 -0.386 RESID 62 (T): C 174.238 174.238 176.658 -2.420 RESID 62 (T): CA 67.533 67.533 67.063 0.470 RESID 62 (T): CB 68.254 68.254 68.325 -0.071 RESID 62 (T): H 8.681 8.681 8.722 -0.041 RESID 63 (K): N 119.884 119.884 121.758 -1.874 RESID 63 (K): HA 3.605 3.605 3.952 -0.347 RESID 63 (K): C 173.665 173.665 178.550 -4.885 RESID 63 (K): CA 60.215 60.215 59.856 0.359 RESID 63 (K): CB 33.192 33.192 32.438 0.754 RESID 63 (K): H 7.858 7.858 8.382 -0.524 RESID 64 (K): N 117.227 117.227 119.955 -2.728 RESID 64 (K): HA 3.997 3.997 4.077 -0.080 RESID 64 (K): C 178.880 178.880 178.912 -0.032 RESID 64 (K): CA 59.289 59.289 58.728 0.561 RESID 64 (K): CB 31.934 31.934 31.367 0.567 RESID 64 (K): H 7.942 7.942 8.045 -0.103 RESID 65 (M): N 116.143 116.143 119.474 -3.331 RESID 65 (M): HA 3.949 3.949 3.919 0.030 RESID 65 (M): C 179.224 179.224 178.593 0.631 RESID 65 (M): CA 59.703 59.703 59.622 0.081 RESID 65 (M): CB 32.393 32.393 32.612 -0.219 RESID 65 (M): H 7.732 7.732 8.130 -0.398 RESID 66 (V): N 107.852 107.852 115.394 -7.542 RESID 66 (V): HA 4.180 4.180 3.640 0.540 RESID 66 (V): C 177.615 177.615 177.693 -0.078 RESID 66 (V): CA 64.193 64.193 65.627 -1.434 RESID 66 (V): CB 31.407 31.407 31.184 0.223 RESID 66 (V): H 8.213 8.213 8.260 -0.047 RESID 67 (E): N 120.866 120.866 118.767 2.099 RESID 67 (E): HA 3.992 3.992 4.077 -0.085 RESID 67 (E): C 178.043 178.043 177.960 0.083 RESID 67 (E): CA 59.161 59.161 58.820 0.341 RESID 67 (E): CB 29.211 29.211 30.053 -0.842 RESID 67 (E): H 8.733 8.733 8.353 0.380 RESID 68 (N): N 113.484 113.484 115.201 -1.717 RESID 68 (N): HA 4.724 4.724 4.685 0.039 RESID 68 (N): C 174.582 174.582 175.402 -0.820 RESID 68 (N): CA 53.285 53.285 53.340 -0.055 RESID 68 (N): CB 39.041 39.041 38.901 0.140 RESID 68 (N): H 7.391 7.391 7.969 -0.578 RESID 69 (A): N 121.224 121.224 122.631 -1.407 RESID 69 (A): HA 4.561 4.561 4.276 0.285 RESID 69 (A): C 177.905 177.905 177.259 0.646 RESID 69 (A): CA 51.384 51.384 52.344 -0.960 RESID 69 (A): CB 19.518 19.518 19.276 0.242 RESID 69 (A): H 6.741 6.741 7.874 -1.133 RESID 70 (K): N 125.468 125.468 122.580 2.888 RESID 70 (K): HA 4.425 4.425 4.265 0.160 RESID 70 (K): C 177.885 177.885 176.402 1.483 RESID 70 (K): CA 57.736 57.736 57.398 0.338 RESID 70 (K): CB 32.103 32.103 33.183 -1.080 RESID 70 (K): H 10.156 10.156 8.484 1.672 RESID 71 (K): N 121.387 121.387 119.987 1.400 RESID 71 (K): HA 4.699 4.699 4.485 0.214 RESID 71 (K): C 174.843 174.843 174.630 0.213 RESID 71 (K): CA 55.486 55.486 55.258 0.228 RESID 71 (K): CB 35.422 35.422 32.605 2.817 RESID 71 (K): H 8.944 8.944 8.002 0.942 RESID 72 (I): N 128.915 128.915 127.232 1.683 RESID 72 (I): HA 5.313 5.313 4.993 0.320 RESID 72 (I): C 175.493 175.493 175.244 0.249 RESID 72 (I): CA 58.582 58.582 60.908 -2.326 RESID 72 (I): CB 38.374 38.374 38.584 -0.210 RESID 72 (I): H 8.976 8.976 8.740 0.236 RESID 73 (E): N 123.163 123.163 128.076 -4.913 RESID 73 (E): HA 5.306 5.306 5.472 -0.166 RESID 73 (E): C 175.062 175.062 175.688 -0.626 RESID 73 (E): CA 53.777 53.777 54.397 -0.620 RESID 73 (E): CB 36.075 36.075 33.591 2.484 RESID 73 (E): H 8.806 8.806 9.008 -0.202 RESID 74 (V): N 117.264 117.264 115.112 2.152 RESID 74 (V): HA 4.718 4.718 5.379 -0.661 RESID 74 (V): C 174.391 174.391 174.299 0.092 RESID 74 (V): CA 59.644 59.644 58.973 0.671 RESID 74 (V): CB 34.785 34.785 35.684 -0.899 RESID 74 (V): H 9.590 9.590 9.121 0.469 RESID 75 (E): N 126.484 126.484 121.588 4.896 RESID 75 (E): HA 5.177 5.177 5.346 -0.169 RESID 75 (E): C 175.683 175.683 175.495 0.188 RESID 75 (E): CA 54.615 54.615 54.991 -0.376 RESID 75 (E): CB 35.765 35.765 33.267 2.498 RESID 75 (E): H 8.882 8.882 8.911 -0.029 RESID 76 (F): N 126.660 126.660 126.573 0.087 RESID 76 (F): HA 4.800 4.800 4.618 0.182 RESID 76 (F): C 175.457 175.457 175.568 -0.111 RESID 76 (F): CA 59.519 59.519 59.948 -0.429 RESID 76 (F): CB 40.069 40.069 39.733 0.335 RESID 76 (F): H 8.904 8.904 8.473 0.431 RESID 77 (D): N 123.426 123.426 122.998 0.428 RESID 77 (D): HA 5.321 5.321 4.743 0.578 RESID 77 (D): C 177.183 177.183 176.967 0.216 RESID 77 (D): CA 51.645 51.645 54.221 -2.576 RESID 77 (D): CB 43.610 43.610 42.578 1.032 RESID 77 (D): H 9.452 9.452 8.734 0.718 RESID 78 (K): N 118.829 118.829 117.987 0.842 RESID 78 (K): HA 4.396 4.396 4.611 -0.215 RESID 78 (K): C 177.349 177.349 177.324 0.025 RESID 78 (K): CA 57.229 57.229 55.844 1.385 RESID 78 (K): CB 33.329 33.329 32.758 0.571 RESID 78 (K): H 10.569 10.569 8.553 2.016 RESID 79 (G): N 111.632 111.632 109.095 2.537 RESID 79 (G): C 173.794 173.794 174.052 -0.258 RESID 79 (G): CA 44.804 44.804 45.496 -0.692 RESID 79 (G): H 8.216 8.216 8.671 -0.455 RESID 80 (Q): N 122.926 122.926 116.238 6.688 RESID 80 (Q): HA 4.252 4.252 4.507 -0.255 RESID 80 (Q): CA 57.123 57.123 54.538 2.585 RESID 80 (Q): CB 29.650 29.650 31.588 -1.938 RESID 80 (Q): H 8.337 8.337 8.352 -0.015 RESID 81 (R): N 123.309 123.309 117.132 6.177 RESID 81 (R): HA 4.645 4.645 5.034 -0.389 RESID 81 (R): C 176.084 176.084 175.506 0.578 RESID 81 (R): CA 58.345 58.345 55.949 2.396 RESID 81 (R): CB 32.240 32.240 31.956 0.284 RESID 81 (R): H 8.713 8.713 8.347 0.366 RESID 82 (T): N 106.055 106.055 111.298 -5.243 RESID 82 (T): HA 5.592 5.592 5.627 -0.035 RESID 82 (T): C 174.910 174.910 173.428 1.482 RESID 82 (T): CA 58.166 58.166 60.156 -1.990 RESID 82 (T): CB 72.469 72.469 72.086 0.383 RESID 82 (T): H 7.335 7.335 7.620 -0.285 RESID 83 (D): N 120.787 120.787 123.739 -2.952 RESID 83 (D): HA 4.640 4.640 5.305 -0.665 RESID 83 (D): C 178.627 178.627 175.931 2.696 RESID 83 (D): CA 51.933 51.933 52.425 -0.492 RESID 83 (D): CB 41.885 41.885 43.905 -2.020 RESID 83 (D): H 8.655 8.655 8.995 -0.340 RESID 84 (K): N 116.701 116.701 118.405 -1.704 RESID 84 (K): HA 4.116 4.116 3.845 0.271 RESID 84 (K): C 176.494 176.494 176.426 0.068 RESID 84 (K): CA 58.187 58.187 59.188 -1.001 RESID 84 (K): CB 31.678 31.678 31.280 0.397 RESID 84 (K): H 8.257 8.257 8.758 -0.501 RESID 85 (Y): N 118.715 118.715 119.709 -0.994 RESID 85 (Y): HA 4.656 4.656 4.678 -0.022 RESID 85 (Y): C 176.176 176.176 175.542 0.634 RESID 85 (Y): CA 56.990 56.990 57.935 -0.945 RESID 85 (Y): CB 38.101 38.101 39.257 -1.156 RESID 85 (Y): H 7.976 7.976 7.912 0.064 RESID 86 (G): N 108.266 108.266 108.304 -0.038 RESID 86 (G): C 174.574 174.574 174.262 0.312 RESID 86 (G): CA 45.403 45.403 44.835 0.568 RESID 86 (G): H 8.144 8.144 8.190 -0.046 RESID 87 (R): N 121.307 121.307 119.036 2.271 RESID 87 (R): HA 4.464 4.464 4.653 -0.189 RESID 87 (R): CA 55.764 55.764 54.566 1.198 RESID 87 (R): CB 29.865 29.865 31.029 -1.163 RESID 87 (R): H 8.556 8.556 8.299 0.257 RESID 88 (G): N 108.424 108.424 107.536 0.888 RESID 88 (G): C 171.877 171.877 172.880 -1.003 RESID 88 (G): CA 45.183 45.183 44.077 1.106 RESID 88 (G): H 8.742 8.742 8.529 0.213 RESID 89 (L): N 125.655 125.655 129.217 -3.562 RESID 89 (L): HA 5.125 5.125 4.548 0.577 RESID 89 (L): C 174.896 174.896 174.657 0.239 RESID 89 (L): CA 52.929 52.929 54.212 -1.283 RESID 89 (L): CB 42.254 42.254 41.321 0.933 RESID 89 (L): H 8.375 8.375 8.536 -0.161 RESID 90 (A): N 120.586 120.586 128.525 -7.939 RESID 90 (A): HA 4.879 4.879 4.267 0.612 RESID 90 (A): CA 50.676 50.676 51.364 -0.688 RESID 90 (A): CB 24.088 24.088 21.163 2.925 RESID 90 (A): H 7.650 7.650 7.716 -0.066 RESID 91 (Y): N 122.541 122.541 118.262 4.279 RESID 91 (Y): HA 4.625 4.625 4.650 -0.025 RESID 91 (Y): CA 57.220 57.220 58.394 -1.174 RESID 91 (Y): CB 37.680 37.680 40.072 -2.392 RESID 91 (Y): H 9.041 9.041 8.592 0.449 RESID 92 (I): N 122.322 122.322 122.078 0.244 RESID 92 (I): HA 4.982 4.982 4.740 0.242 RESID 92 (I): CA 58.673 58.673 59.257 -0.584 RESID 92 (I): CB 39.076 39.076 41.073 -1.997 RESID 92 (I): H 7.964 7.964 9.415 -1.451 RESID 93 (Y): N 126.246 126.246 128.549 -2.303 RESID 93 (Y): HA 5.128 5.128 5.061 0.067 RESID 93 (Y): C 174.031 174.031 174.214 -0.183 RESID 93 (Y): CA 56.366 56.366 55.916 0.450 RESID 93 (Y): CB 41.485 41.485 41.412 0.073 RESID 93 (Y): H 9.580 9.580 9.401 0.179 RESID 94 (A): N 125.768 125.768 126.641 -0.873 RESID 94 (A): HA 5.014 5.014 4.664 0.350 RESID 94 (A): C 175.800 175.800 176.925 -1.125 RESID 94 (A): CA 49.864 49.864 50.455 -0.591 RESID 94 (A): CB 21.065 21.065 19.350 1.715 RESID 94 (A): H 9.331 9.331 9.214 0.117 RESID 95 (D): N 127.351 127.351 124.199 3.152 RESID 95 (D): HA 4.454 4.454 4.352 0.102 RESID 95 (D): C 176.241 176.241 176.563 -0.322 RESID 95 (D): CA 56.444 56.444 55.191 1.253 RESID 95 (D): CB 39.527 39.527 40.637 -1.110 RESID 95 (D): H 9.754 9.754 9.325 0.429 RESID 96 (G): N 103.093 103.093 103.185 -0.092 RESID 96 (G): C 173.943 173.943 174.242 -0.299 RESID 96 (G): CA 45.420 45.420 44.974 0.446 RESID 96 (G): H 9.375 9.375 8.026 1.349 RESID 97 (K): N 121.466 121.466 123.197 -1.731 RESID 97 (K): HA 4.656 4.656 4.467 0.189 RESID 97 (K): C 176.030 176.030 175.910 0.120 RESID 97 (K): CA 54.308 54.308 55.598 -1.290 RESID 97 (K): CB 33.006 33.006 33.063 -0.057 RESID 97 (K): H 7.903 7.903 8.137 -0.234 RESID 98 (M): N 126.854 126.854 126.899 -0.045 RESID 98 (M): HA 3.904 3.904 4.373 -0.469 RESID 98 (M): C 177.607 177.607 177.064 0.543 RESID 98 (M): CA 56.169 56.169 56.005 0.164 RESID 98 (M): CB 34.313 34.313 32.359 1.954 RESID 98 (M): H 9.388 9.388 9.068 0.320 RESID 99 (V): N 135.714 135.714 128.452 7.262 RESID 99 (V): HA 3.767 3.767 3.641 0.126 RESID 99 (V): C 177.330 177.330 177.528 -0.198 RESID 99 (V): CA 65.802 65.802 66.104 -0.302 RESID 99 (V): CB 32.399 32.399 31.548 0.851 RESID 99 (V): H 10.155 10.155 8.948 1.207 RESID 100 (N): N 108.650 108.650 118.262 -9.612 RESID 100 (N): HA 4.104 4.104 4.283 -0.179 RESID 100 (N): C 174.261 174.261 176.960 -2.699 RESID 100 (N): CA 56.866 56.866 57.615 -0.749 RESID 100 (N): CB 34.997 34.997 37.703 -2.706 RESID 100 (N): H 9.728 9.728 7.842 1.886 RESID 101 (E): N 113.125 113.125 120.849 -7.724 RESID 101 (E): HA 3.673 3.673 3.873 -0.200 RESID 101 (E): C 176.245 176.245 178.088 -1.843 RESID 101 (E): CA 59.006 59.006 59.560 -0.554 RESID 101 (E): CB 31.192 31.192 29.591 1.601 RESID 101 (E): H 6.161 6.161 8.133 -1.972 RESID 102 (A): N 122.433 122.433 122.263 0.170 RESID 102 (A): HA 4.197 4.197 4.047 0.150 RESID 102 (A): C 179.545 179.545 180.035 -0.490 RESID 102 (A): CA 55.275 55.275 55.278 -0.003 RESID 102 (A): CB 18.324 18.324 18.422 -0.098 RESID 102 (A): H 7.894 7.894 8.413 -0.519 RESID 103 (L): N 116.682 116.682 119.044 -2.362 RESID 103 (L): HA 3.349 3.349 3.869 -0.520 RESID 103 (L): C 178.733 178.733 178.790 -0.057 RESID 103 (L): CA 58.063 58.063 57.905 0.158 RESID 103 (L): CB 44.934 44.934 41.340 3.594 RESID 103 (L): H 8.192 8.192 8.430 -0.238 RESID 104 (V): N 116.622 116.622 118.671 -2.049 RESID 104 (V): HA 3.909 3.909 3.962 -0.053 RESID 104 (V): C 180.472 180.472 177.452 3.020 RESID 104 (V): CA 65.112 65.112 64.897 0.215 RESID 104 (V): CB 32.043 32.043 31.631 0.412 RESID 104 (V): H 6.893 6.893 8.486 -1.593 RESID 105 (R): N 122.916 122.916 119.611 3.305 RESID 105 (R): HA 4.223 4.223 4.414 -0.191 RESID 105 (R): C 175.960 175.960 177.694 -1.734 RESID 105 (R): CA 57.067 57.067 57.147 -0.080 RESID 105 (R): CB 28.562 28.562 29.999 -1.437 RESID 105 (R): H 9.198 9.198 8.030 1.168 RESID 106 (Q): N 112.792 112.792 116.039 -3.247 RESID 106 (Q): HA 4.359 4.359 4.173 0.186 RESID 106 (Q): C 175.821 175.821 176.835 -1.014 RESID 106 (Q): CA 53.859 53.859 56.273 -2.414 RESID 106 (Q): CB 28.332 28.332 29.185 -0.853 RESID 106 (Q): H 7.259 7.259 7.965 -0.706 RESID 107 (G): N 107.032 107.032 106.150 0.882 RESID 107 (G): C 172.693 172.693 174.095 -1.402 RESID 107 (G): CA 46.492 46.492 45.326 1.166 RESID 107 (G): H 8.184 8.184 7.750 0.434 RESID 108 (L): N 115.000 115.000 119.220 -4.220 RESID 108 (L): HA 4.381 4.381 4.533 -0.152 RESID 108 (L): C 173.014 173.014 175.337 -2.323 RESID 108 (L): CA 53.389 53.389 53.603 -0.214 RESID 108 (L): CB 43.274 43.274 41.183 2.091 RESID 108 (L): H 7.750 7.750 8.371 -0.621 RESID 109 (A): N 113.642 113.642 120.175 -6.533 RESID 109 (A): HA 4.442 4.442 5.230 -0.788 RESID 109 (A): C 174.879 174.879 175.273 -0.394 RESID 109 (A): CA 50.538 50.538 50.870 -0.332 RESID 109 (A): CB 24.271 24.271 22.391 1.880 RESID 109 (A): H 7.114 7.114 7.223 -0.109 RESID 110 (K): N 118.413 118.413 118.850 -0.437 RESID 110 (K): HA 5.136 5.136 4.934 0.202 RESID 110 (K): C 175.704 175.704 175.139 0.565 RESID 110 (K): CA 54.232 54.232 54.586 -0.354 RESID 110 (K): CB 35.382 35.382 36.799 -1.417 RESID 110 (K): H 8.187 8.187 8.444 -0.257 RESID 111 (V): N 122.160 122.160 123.941 -1.781 RESID 111 (V): HA 4.614 4.614 4.427 0.187 RESID 111 (V): C 176.573 176.573 175.275 1.298 RESID 111 (V): CA 63.109 63.109 62.340 0.769 RESID 111 (V): CB 31.406 31.406 31.971 -0.565 RESID 111 (V): H 9.031 9.031 9.048 -0.017 RESID 112 (A): N 131.550 131.550 131.789 -0.239 RESID 112 (A): HA 4.476 4.476 4.572 -0.096 RESID 112 (A): C 175.102 175.102 175.006 0.096 RESID 112 (A): CA 51.320 51.320 51.206 0.114 RESID 112 (A): CB 21.735 21.735 21.301 0.434 RESID 112 (A): H 7.809 7.809 8.409 -0.600 RESID 113 (Y): N 121.894 121.894 118.008 3.886 RESID 113 (Y): HA 4.651 4.651 4.617 0.034 RESID 113 (Y): C 174.863 174.863 175.500 -0.637 RESID 113 (Y): CA 56.660 56.660 57.223 -0.563 RESID 113 (Y): CB 37.563 37.563 40.737 -3.174 RESID 113 (Y): H 8.492 8.492 8.080 0.412 RESID 114 (V): N 123.672 123.672 123.928 -0.256 RESID 114 (V): HA 3.930 3.930 4.113 -0.183 RESID 114 (V): CA 62.703 62.703 62.708 -0.005 RESID 114 (V): CB 33.495 33.495 32.791 0.704 RESID 114 (V): H 7.800 7.800 8.374 -0.574 RESID 115 (Y): N 123.223 123.223 116.741 6.482 RESID 115 (Y): HA 4.673 4.673 4.789 -0.116 RESID 115 (Y): C 175.451 175.451 174.241 1.210 RESID 115 (Y): CA 56.944 56.944 56.497 0.447 RESID 115 (Y): CB 39.484 39.484 42.053 -2.570 RESID 115 (Y): H 8.378 8.378 7.493 0.885 RESID 116 (K): N 124.234 124.234 123.873 0.361 RESID 116 (K): HA 3.968 3.968 4.349 -0.381 RESID 116 (K): CA 57.835 57.835 56.617 1.218 RESID 116 (K): CB 31.949 31.949 30.998 0.951 RESID 116 (K): H 8.578 8.578 8.919 -0.341 RESID 117 (G): N 110.680 110.680 115.912 -5.232 RESID 117 (G): C 174.002 174.002 173.930 0.072 RESID 117 (G): CA 45.400 45.400 45.305 0.095 RESID 117 (G): H 8.603 8.603 8.444 0.159 RESID 118 (N): N 120.803 120.803 125.078 -4.275 RESID 118 (N): HA 5.258 5.258 5.080 0.178 RESID 118 (N): C 174.128 174.128 173.819 0.309 RESID 118 (N): CA 51.406 51.406 52.749 -1.343 RESID 118 (N): CB 38.360 38.360 37.844 0.516 RESID 118 (N): H 8.020 8.020 8.332 -0.312 RESID 119 (N): N 116.575 116.575 118.832 -2.257 RESID 119 (N): HA 4.964 4.964 4.834 0.130 RESID 119 (N): C 178.301 178.301 176.293 2.008 RESID 119 (N): CA 51.963 51.963 53.478 -1.515 RESID 119 (N): CB 39.192 39.192 39.637 -0.445 RESID 119 (N): H 7.791 7.791 8.326 -0.535 RESID 120 (T): N 123.638 123.638 117.507 6.131 RESID 120 (T): HA 3.881 3.881 4.170 -0.289 RESID 120 (T): C 177.331 177.331 175.020 2.311 RESID 120 (T): CA 69.069 69.069 65.973 3.096 RESID 120 (T): CB 66.798 66.798 68.707 -1.909 RESID 120 (T): H 10.486 10.486 8.282 2.204 RESID 121 (H): N 112.406 112.406 118.758 -6.352 RESID 121 (H): HA 5.501 5.501 4.827 0.674 RESID 121 (H): C 174.720 174.720 174.759 -0.039 RESID 121 (H): CA 53.301 53.301 54.964 -1.663 RESID 121 (H): CB 28.956 28.956 30.102 -1.146 RESID 121 (H): H 6.954 6.954 8.183 -1.229 RESID 122 (E): N 120.570 120.570 122.239 -1.669 RESID 122 (E): HA 3.792 3.792 3.990 -0.198 RESID 122 (E): C 177.526 177.526 178.021 -0.495 RESID 122 (E): CA 61.439 61.439 60.361 1.078 RESID 122 (E): CB 29.788 29.788 29.742 0.046 RESID 122 (E): H 7.550 7.550 8.408 -0.858 RESID 123 (Q): N 117.758 117.758 117.356 0.402 RESID 123 (Q): HA 4.046 4.046 4.137 -0.091 RESID 123 (Q): C 178.659 178.659 178.283 0.376 RESID 123 (Q): CA 59.688 59.688 58.528 1.160 RESID 123 (Q): CB 27.381 27.381 27.714 -0.333 RESID 123 (Q): H 8.932 8.932 8.607 0.325 RESID 124 (L): N 121.592 121.592 121.494 0.098 RESID 124 (L): HA 4.120 4.120 4.131 -0.011 RESID 124 (L): C 179.882 179.882 178.736 1.146 RESID 124 (L): CA 58.247 58.247 57.725 0.522 RESID 124 (L): CB 42.317 42.317 41.902 0.415 RESID 124 (L): H 7.862 7.862 7.710 0.152 RESID 125 (L): N 120.617 120.617 119.657 0.960 RESID 125 (L): HA 4.107 4.107 3.962 0.145 RESID 125 (L): C 178.796 178.796 178.844 -0.048 RESID 125 (L): CA 58.599 58.599 58.794 -0.195 RESID 125 (L): CB 40.975 40.975 41.598 -0.623 RESID 125 (L): H 7.940 7.940 8.074 -0.134 RESID 126 (R): N 119.859 119.859 119.631 0.228 RESID 126 (R): HA 4.112 4.112 3.991 0.121 RESID 126 (R): C 179.839 179.839 178.280 1.559 RESID 126 (R): CA 60.004 60.004 59.482 0.522 RESID 126 (R): CB 29.205 29.205 29.593 -0.388 RESID 126 (R): H 9.028 9.028 8.813 0.215 RESID 127 (K): N 122.164 122.164 120.966 1.198 RESID 127 (K): HA 4.170 4.170 4.026 0.144 RESID 127 (K): CA 59.695 59.695 58.649 1.046 RESID 127 (K): CB 32.015 32.015 31.857 0.158 RESID 127 (K): H 8.191 8.191 8.227 -0.036 RESID 128 (A): N 123.083 123.083 121.543 1.540 RESID 128 (A): HA 4.284 4.284 4.010 0.274 RESID 128 (A): CA 55.044 55.044 55.332 -0.288 RESID 128 (A): CB 17.778 17.778 18.232 -0.454 RESID 128 (A): H 7.439 7.439 8.145 -0.706 RESID 129 (E): N 120.999 120.999 120.646 0.353 RESID 129 (E): HA 3.922 3.922 4.210 -0.288 RESID 129 (E): C 177.565 177.565 178.683 -1.118 RESID 129 (E): CA 59.139 59.139 59.446 -0.307 RESID 129 (E): CB 31.269 31.269 29.742 1.527 RESID 129 (E): H 8.414 8.414 8.564 -0.150 RESID 130 (A): N 119.599 119.599 121.611 -2.012 RESID 130 (A): HA 3.899 3.899 3.690 0.209 RESID 130 (A): C 181.135 181.135 179.398 1.737 RESID 130 (A): CA 54.863 54.863 55.236 -0.373 RESID 130 (A): CB 17.769 17.769 17.954 -0.185 RESID 130 (A): H 8.060 8.060 8.359 -0.299 RESID 131 (Q): N 118.451 118.451 119.211 -0.760 RESID 131 (Q): HA 4.034 4.034 3.967 0.067 RESID 131 (Q): C 177.391 177.391 178.097 -0.706 RESID 131 (Q): CA 58.663 58.663 58.922 -0.259 RESID 131 (Q): CB 28.102 28.102 28.604 -0.502 RESID 131 (Q): H 7.599 7.599 8.284 -0.685 RESID 132 (A): N 123.095 123.095 122.203 0.892 RESID 132 (A): HA 3.984 3.984 4.076 -0.092 RESID 132 (A): C 179.611 179.611 179.686 -0.075 RESID 132 (A): CA 55.764 55.764 55.040 0.724 RESID 132 (A): CB 18.557 18.557 18.578 -0.021 RESID 132 (A): H 8.031 8.031 8.277 -0.246 RESID 133 (K): N 117.258 117.258 118.600 -1.342 RESID 133 (K): HA 3.461 3.461 3.425 0.036 RESID 133 (K): C 180.894 180.894 179.167 1.727 RESID 133 (K): CA 59.571 59.571 59.231 0.340 RESID 133 (K): CB 32.423 32.423 32.032 0.391 RESID 133 (K): H 8.226 8.226 7.940 0.286 RESID 134 (K): N 122.279 122.279 116.032 6.247 RESID 134 (K): HA 4.009 4.009 4.430 -0.421 RESID 134 (K): C 178.729 178.729 178.487 0.242 RESID 134 (K): CA 59.212 59.212 58.184 1.028 RESID 134 (K): CB 32.087 32.087 32.383 -0.296 RESID 134 (K): H 7.817 7.817 7.968 -0.151 RESID 135 (E): N 116.338 116.338 117.325 -0.987 RESID 135 (E): HA 4.091 4.091 4.373 -0.282 RESID 135 (E): C 174.666 174.666 176.671 -2.005 RESID 135 (E): CA 56.560 56.560 56.309 0.252 RESID 135 (E): CB 29.941 29.941 30.338 -0.397 RESID 135 (E): H 7.657 7.657 7.978 -0.321 RESID 136 (K): N 116.887 116.887 117.106 -0.219 RESID 136 (K): HA 3.600 3.600 4.155 -0.555 RESID 136 (K): C 175.151 175.151 174.619 0.532 RESID 136 (K): CA 56.863 56.863 56.876 -0.013 RESID 136 (K): CB 29.098 29.098 30.062 -0.964 RESID 136 (K): H 7.885 7.885 8.179 -0.294 RESID 137 (L): N 117.258 117.258 123.242 -5.984 RESID 137 (L): HA 4.229 4.229 4.616 -0.387 RESID 137 (L): C 178.664 178.664 176.962 1.702 RESID 137 (L): CA 55.100 55.100 53.318 1.782 RESID 137 (L): CB 44.142 44.142 44.006 0.136 RESID 137 (L): H 7.722 7.722 8.364 -0.642 RESID 138 (N): N 119.244 119.244 122.861 -3.617 RESID 138 (N): HA 3.985 3.985 4.033 -0.048 RESID 138 (N): C 176.547 176.547 176.799 -0.252 RESID 138 (N): CA 56.458 56.458 56.633 -0.175 RESID 138 (N): CB 38.752 38.752 36.690 2.062 RESID 138 (N): H 9.144 9.144 9.102 0.042 RESID 139 (I): N 124.011 124.011 114.966 9.045 RESID 139 (I): HA 3.368 3.368 3.585 -0.217 RESID 139 (I): C 175.472 175.472 177.421 -1.949 RESID 139 (I): CA 65.649 65.649 64.088 1.561 RESID 139 (I): CB 37.186 37.186 37.173 0.013 RESID 139 (I): H 8.423 8.423 7.238 1.185 RESID 140 (W): N 119.723 119.723 118.270 1.453 RESID 140 (W): HA 4.932 4.932 4.560 0.372 RESID 140 (W): C 176.277 176.277 178.082 -1.805 RESID 140 (W): CA 55.044 55.044 57.060 -2.016 RESID 140 (W): CB 29.976 29.976 29.716 0.260 RESID 140 (W): H 7.839 7.839 8.070 -0.231 RESID 141 (S): N 116.042 116.042 116.204 -0.162 RESID 141 (S): HA 4.288 4.288 4.420 -0.132 RESID 141 (S): C 175.270 175.270 175.845 -0.575 RESID 141 (S): CA 59.847 59.847 61.074 -1.227 RESID 141 (S): CB 64.422 64.422 63.199 1.223 RESID 141 (S): H 8.099 8.099 7.670 0.429 RESID 142 (E): N 121.141 121.141 119.775 1.366 RESID 142 (E): HA 4.488 4.488 4.277 0.211 RESID 142 (E): C 176.249 176.249 177.162 -0.913 RESID 142 (E): CA 56.047 56.047 58.623 -2.576 RESID 142 (E): CB 30.264 30.264 30.074 0.190 RESID 142 (E): H 7.900 7.900 7.642 0.258 RESID 143 (D): N 121.032 121.032 115.559 5.473 RESID 143 (D): HA 4.673 4.673 4.594 0.079 RESID 143 (D): C 176.103 176.103 177.344 -1.241 RESID 143 (D): CA 54.669 54.669 54.879 -0.210 RESID 143 (D): CB 41.044 41.044 41.509 -0.465 RESID 143 (D): H 8.360 8.360 7.907 0.453 RESID 144 (N): N 119.258 119.258 119.188 0.070 RESID 144 (N): HA 4.821 4.821 4.558 0.263 RESID 144 (N): C 175.291 175.291 176.436 -1.145 RESID 144 (N): CA 53.239 53.239 55.747 -2.508 RESID 144 (N): CB 39.067 39.067 38.235 0.832 RESID 144 (N): H 8.392 8.392 8.748 -0.356 RESID 145 (A): N 123.960 123.960 119.501 4.459 RESID 145 (A): HA 4.358 4.358 4.358 0.000 RESID 145 (A): C 177.736 177.736 178.038 -0.302 RESID 145 (A): CA 53.042 53.042 53.265 -0.223 RESID 145 (A): CB 19.247 19.247 19.682 -0.435 RESID 145 (A): H 8.252 8.252 8.504 -0.252 RESID 146 (D): N 118.807 118.807 113.403 5.404 RESID 146 (D): HA 4.710 4.710 4.220 0.490 RESID 146 (D): C 176.455 176.455 175.546 0.909 RESID 146 (D): CA 54.246 54.246 56.902 -2.656 RESID 146 (D): CB 41.036 41.036 40.004 1.032 RESID 146 (D): H 8.347 8.347 8.830 -0.483 RESID 147 (S): N 115.948 115.948 110.146 5.802 RESID 147 (S): HA 4.504 4.504 4.582 -0.078 RESID 147 (S): C 175.272 175.272 173.417 1.855 RESID 147 (S): CA 58.686 58.686 58.844 -0.158 RESID 147 (S): CB 63.992 63.992 66.456 -2.464 RESID 147 (S): H 8.214 8.214 8.309 -0.095 RESID 148 (G): N 111.053 111.053 108.860 2.193 RESID 148 (G): CA 45.548 45.548 46.249 -0.701 RESID 148 (G): H 8.471 8.471 7.758 0.713 N HA C CA CB H RESID 3 (S): 1.618 0.545 0.350 -2.207 1.586 0.155 RESID 4 (T): -0.575 -0.093 1.606 -0.192 -0.297 -0.035 RESID 5 (K): 0.529 -0.079 ----- 0.552 -1.451 0.175 RESID 6 (K): ----- 0.003 0.324 0.606 2.975 ----- RESID 7 (L): 3.499 0.739 0.917 -1.200 0.063 0.388 RESID 8 (H): 1.621 0.108 -0.700 0.892 0.788 0.891 RESID 9 (K): -3.097 -0.125 0.128 -0.378 1.496 -0.274 RESID 10 (E): -1.675 0.144 ----- -0.210 -0.501 0.244 RESID 11 (P): ----- 0.046 0.295 0.580 0.792 ----- RESID 12 (A): -5.868 -0.663 -0.079 1.514 1.384 -0.934 RESID 13 (T): -5.351 0.022 0.568 -0.574 -0.975 -0.528 RESID 14 (L): -2.830 -0.070 ----- 0.847 1.118 0.251 RESID 15 (I): -1.529 0.011 0.675 1.645 -1.122 -0.609 RESID 16 (K): -3.491 -0.019 -0.066 0.704 0.775 0.023 RESID 17 (A): -0.796 0.125 -0.700 -0.211 -0.957 0.618 RESID 18 (I): 0.228 -0.048 -2.273 0.321 -0.387 -0.666 RESID 19 (D): 2.949 -0.292 0.325 -0.094 -3.866 -0.053 RESID 20 (G): -5.783 ----- -0.980 1.740 ----- 0.859 RESID 21 (D): -15.959 0.287 0.463 -2.547 0.750 -0.230 RESID 22 (T): -0.096 0.956 1.462 -0.768 0.205 -0.474 RESID 23 (V): -4.801 0.118 -1.782 -0.901 0.340 -0.294 RESID 24 (K): 3.425 0.187 -0.359 0.349 0.734 0.459 RESID 25 (L): 2.270 -0.204 -1.159 0.294 -0.650 -0.154 RESID 26 (M): 0.289 -0.019 0.637 -0.719 -2.274 0.436 RESID 27 (Y): 1.411 0.046 -1.225 -0.152 0.474 -0.357 RESID 28 (K): -3.000 -0.106 1.266 -0.114 -1.924 0.378 RESID 29 (G): -0.642 ----- -0.142 0.772 ----- 0.017 RESID 30 (Q): 1.174 0.210 ----- 0.306 1.212 -0.467 RESID 31 (P): ----- 0.105 1.400 -0.405 -0.373 ----- RESID 32 (M): 1.113 -0.160 0.109 0.870 -0.597 0.221 RESID 33 (T): 0.793 -0.442 -1.311 1.434 -0.251 0.422 RESID 34 (F): -2.602 0.418 -1.100 -1.340 2.011 -0.019 RESID 35 (R): 2.716 0.618 0.293 -1.631 -1.445 0.394 RESID 36 (L): -4.201 0.116 ----- 0.941 0.671 -0.649 RESID 37 (L): -1.967 0.027 -2.011 -0.480 2.475 0.112 RESID 38 (L): -5.817 0.160 -0.712 1.365 1.001 -0.055 RESID 39 (V): -9.341 0.567 -0.661 -1.606 0.724 -0.333 RESID 40 (D): -5.802 0.207 1.327 0.460 0.652 -0.242 RESID 41 (T): -4.477 -0.211 ----- -0.538 -2.768 0.083 RESID 42 (P): ----- -0.108 ----- 0.820 -0.335 ----- RESID 43 (E): 2.643 0.165 -0.142 -0.072 0.997 0.080 RESID 44 (T): -4.958 -0.136 0.898 0.096 1.419 -1.057 RESID 45 (K): -2.173 0.015 1.708 0.871 -2.100 0.537 RESID 46 (H): 4.550 0.039 ----- 0.370 4.455 -0.100 RESID 47 (P): ----- -0.076 ----- 0.502 0.464 ----- RESID 48 (K): -4.706 -0.071 2.541 1.069 -2.519 0.688 RESID 49 (K): -1.569 0.129 1.892 1.906 -0.466 0.279 RESID 50 (G): -0.499 ----- 0.477 -0.326 ----- 0.219 RESID 51 (V): 0.488 -0.149 ----- 0.395 1.865 -0.239 RESID 52 (E): 2.748 -0.273 ----- 1.789 -1.473 0.692 RESID 53 (K): ----- -0.267 ----- 0.768 0.678 ----- RESID 54 (Y): ----- -0.061 0.644 2.853 -0.055 ----- RESID 55 (G): 0.709 ----- ----- 1.577 ----- 0.512 RESID 56 (P): ----- 0.163 ----- -0.489 0.403 ----- RESID 57 (E): ----- 0.015 1.209 0.906 -0.071 ----- RESID 58 (A): 2.428 0.176 -0.843 0.319 -0.022 1.042 RESID 59 (S): -2.610 -0.382 -2.133 -0.339 -0.279 -0.525 RESID 60 (A): -0.291 -0.170 -0.322 0.566 0.075 0.840 RESID 61 (F): 1.270 -0.035 0.825 -0.358 0.487 -0.500 RESID 62 (T): 3.859 -0.386 -2.420 0.470 -0.071 -0.041 RESID 63 (K): -1.874 -0.347 -4.885 0.359 0.754 -0.524 RESID 64 (K): -2.728 -0.080 -0.032 0.561 0.567 -0.103 RESID 65 (M): -3.331 0.030 0.631 0.081 -0.219 -0.398 RESID 66 (V): -7.542 0.540 -0.078 -1.434 0.223 -0.047 RESID 67 (E): 2.099 -0.085 0.083 0.341 -0.842 0.380 RESID 68 (N): -1.717 0.039 -0.820 -0.055 0.140 -0.578 RESID 69 (A): -1.407 0.285 0.646 -0.960 0.242 -1.133 RESID 70 (K): 2.888 0.160 1.483 0.338 -1.080 1.672 RESID 71 (K): 1.400 0.214 0.213 0.228 2.817 0.942 RESID 72 (I): 1.683 0.320 0.249 -2.326 -0.210 0.236 RESID 73 (E): -4.913 -0.166 -0.626 -0.620 2.484 -0.202 RESID 74 (V): 2.152 -0.661 0.092 0.671 -0.899 0.469 RESID 75 (E): 4.896 -0.169 0.188 -0.376 2.498 -0.029 RESID 76 (F): 0.087 0.182 -0.111 -0.429 0.335 0.431 RESID 77 (D): 0.428 0.578 0.216 -2.576 1.032 0.718 RESID 78 (K): 0.842 -0.215 0.025 1.385 0.571 2.016 RESID 79 (G): 2.537 ----- -0.258 -0.692 ----- -0.455 RESID 80 (Q): 6.688 -0.255 ----- 2.585 -1.938 -0.015 RESID 81 (R): 6.177 -0.389 0.578 2.396 0.284 0.366 RESID 82 (T): -5.243 -0.035 1.482 -1.990 0.383 -0.285 RESID 83 (D): -2.952 -0.665 2.696 -0.492 -2.020 -0.340 RESID 84 (K): -1.704 0.271 0.068 -1.001 0.397 -0.501 RESID 85 (Y): -0.994 -0.022 0.634 -0.945 -1.156 0.064 RESID 86 (G): -0.038 ----- 0.312 0.568 ----- -0.046 RESID 87 (R): 2.271 -0.189 ----- 1.198 -1.163 0.257 RESID 88 (G): 0.888 ----- -1.003 1.106 ----- 0.213 RESID 89 (L): -3.562 0.577 0.239 -1.283 0.933 -0.161 RESID 90 (A): -7.939 0.612 ----- -0.688 2.925 -0.066 RESID 91 (Y): 4.279 -0.025 ----- -1.174 -2.392 0.449 RESID 92 (I): 0.244 0.242 ----- -0.584 -1.997 -1.451 RESID 93 (Y): -2.303 0.067 -0.183 0.450 0.073 0.179 RESID 94 (A): -0.873 0.350 -1.125 -0.591 1.715 0.117 RESID 95 (D): 3.152 0.102 -0.322 1.253 -1.110 0.429 RESID 96 (G): -0.092 ----- -0.299 0.446 ----- 1.349 RESID 97 (K): -1.731 0.189 0.120 -1.290 -0.057 -0.234 RESID 98 (M): -0.045 -0.469 0.543 0.164 1.954 0.320 RESID 99 (V): 7.262 0.126 -0.198 -0.302 0.851 1.207 RESID 100 (N): -9.612 -0.179 -2.699 -0.749 -2.706 1.886 RESID 101 (E): -7.724 -0.200 -1.843 -0.554 1.601 -1.972 RESID 102 (A): 0.170 0.150 -0.490 -0.003 -0.098 -0.519 RESID 103 (L): -2.362 -0.520 -0.057 0.158 3.594 -0.238 RESID 104 (V): -2.049 -0.053 3.020 0.215 0.412 -1.593 RESID 105 (R): 3.305 -0.191 -1.734 -0.080 -1.437 1.168 RESID 106 (Q): -3.247 0.186 -1.014 -2.414 -0.853 -0.706 RESID 107 (G): 0.882 ----- -1.402 1.166 ----- 0.434 RESID 108 (L): -4.220 -0.152 -2.323 -0.214 2.091 -0.621 RESID 109 (A): -6.533 -0.788 -0.394 -0.332 1.880 -0.109 RESID 110 (K): -0.437 0.202 0.565 -0.354 -1.417 -0.257 RESID 111 (V): -1.781 0.187 1.298 0.769 -0.565 -0.017 RESID 112 (A): -0.239 -0.096 0.096 0.114 0.434 -0.600 RESID 113 (Y): 3.886 0.034 -0.637 -0.563 -3.174 0.412 RESID 114 (V): -0.256 -0.183 ----- -0.005 0.704 -0.574 RESID 115 (Y): 6.482 -0.116 1.210 0.447 -2.570 0.885 RESID 116 (K): 0.361 -0.381 ----- 1.218 0.951 -0.341 RESID 117 (G): -5.232 ----- 0.072 0.095 ----- 0.159 RESID 118 (N): -4.275 0.178 0.309 -1.343 0.516 -0.312 RESID 119 (N): -2.257 0.130 2.008 -1.515 -0.445 -0.535 RESID 120 (T): 6.131 -0.289 2.311 3.096 -1.909 2.204 RESID 121 (H): -6.352 0.674 -0.039 -1.663 -1.146 -1.229 RESID 122 (E): -1.669 -0.198 -0.495 1.078 0.046 -0.858 RESID 123 (Q): 0.402 -0.091 0.376 1.160 -0.333 0.325 RESID 124 (L): 0.098 -0.011 1.146 0.522 0.415 0.152 RESID 125 (L): 0.960 0.145 -0.048 -0.195 -0.623 -0.134 RESID 126 (R): 0.228 0.121 1.559 0.522 -0.388 0.215 RESID 127 (K): 1.198 0.144 ----- 1.046 0.158 -0.036 RESID 128 (A): 1.540 0.274 ----- -0.288 -0.454 -0.706 RESID 129 (E): 0.353 -0.288 -1.118 -0.307 1.527 -0.150 RESID 130 (A): -2.012 0.209 1.737 -0.373 -0.185 -0.299 RESID 131 (Q): -0.760 0.067 -0.706 -0.259 -0.502 -0.685 RESID 132 (A): 0.892 -0.092 -0.075 0.724 -0.021 -0.246 RESID 133 (K): -1.342 0.036 1.727 0.340 0.391 0.286 RESID 134 (K): 6.247 -0.421 0.242 1.028 -0.296 -0.151 RESID 135 (E): -0.987 -0.282 -2.005 0.252 -0.397 -0.321 RESID 136 (K): -0.219 -0.555 0.532 -0.013 -0.964 -0.294 RESID 137 (L): -5.984 -0.387 1.702 1.782 0.136 -0.642 RESID 138 (N): -3.617 -0.048 -0.252 -0.175 2.062 0.042 RESID 139 (I): 9.045 -0.217 -1.949 1.561 0.013 1.185 RESID 140 (W): 1.453 0.372 -1.805 -2.016 0.260 -0.231 RESID 141 (S): -0.162 -0.132 -0.575 -1.227 1.223 0.429 RESID 142 (E): 1.366 0.211 -0.913 -2.576 0.190 0.258 RESID 143 (D): 5.473 0.079 -1.241 -0.210 -0.465 0.453 RESID 144 (N): 0.070 0.263 -1.145 -2.508 0.832 -0.356 RESID 145 (A): 4.459 0.000 -0.302 -0.223 -0.435 -0.252 RESID 146 (D): 5.404 0.490 0.909 -2.656 1.032 -0.483 RESID 147 (S): 5.802 -0.078 1.855 -0.158 -2.464 -0.095 RESID 148 (G): 2.193 ----- ----- -0.701 ----- 0.713 DATA CS_STAT_INFO N RMS: 3.817 ppm Count: 137 Average Difference: 0.512 +/- 3.796 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 158 Average Difference: -0.025 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.221 ppm Count: 123 Average Difference: 0.012 +/- 1.226 ppm DATA CS_STAT_INFO CA RMS: 1.103 ppm Count: 147 Average Difference: -0.014 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.379 ppm Count: 136 Average Difference: -0.060 +/- 1.383 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 137 Average Difference: -0.022 +/- 0.645 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.482 4.482 4.382 0.100 RESID 2 (T): C 174.407 174.407 174.610 -0.203 RESID 2 (T): CA 62.030 62.030 62.591 -0.561 RESID 2 (T): CB 69.882 69.882 69.375 0.507 RESID 3 (S): N 118.622 118.622 116.312 2.310 RESID 3 (S): HA 4.640 4.640 4.775 -0.135 RESID 3 (S): C 174.835 174.835 174.287 0.548 RESID 3 (S): CA 58.043 58.043 57.794 0.249 RESID 3 (S): CB 63.970 63.970 65.549 -1.579 RESID 3 (S): H 8.500 8.500 8.082 0.418 RESID 4 (T): N 116.700 116.700 118.441 -1.741 RESID 4 (T): HA 4.423 4.423 4.279 0.144 RESID 4 (T): C 174.484 174.484 175.413 -0.929 RESID 4 (T): CA 61.829 61.829 64.166 -2.337 RESID 4 (T): CB 69.667 69.667 69.133 0.534 RESID 4 (T): H 8.289 8.289 8.541 -0.252 RESID 5 (K): N 123.916 123.916 122.544 1.372 RESID 5 (K): HA 4.417 4.417 4.359 0.058 RESID 5 (K): CA 56.301 56.301 55.373 0.928 RESID 5 (K): CB 33.006 33.006 32.172 0.834 RESID 5 (K): H 8.328 8.328 8.007 0.321 RESID 6 (K): HA 4.411 4.411 4.602 -0.191 RESID 6 (K): C 176.372 176.372 175.189 1.183 RESID 6 (K): CA 56.009 56.009 55.511 0.498 RESID 6 (K): CB 33.465 33.465 32.840 0.625 RESID 7 (L): N 122.350 122.350 121.935 0.415 RESID 7 (L): HA 4.590 4.590 4.383 0.207 RESID 7 (L): C 176.841 176.841 176.522 0.319 RESID 7 (L): CA 54.618 54.618 53.515 1.103 RESID 7 (L): CB 41.585 41.585 43.653 -2.068 RESID 7 (L): H 8.361 8.361 8.141 0.220 RESID 8 (H): N 118.230 118.230 118.697 -0.467 RESID 8 (H): HA 5.049 5.049 4.943 0.106 RESID 8 (H): C 173.507 173.507 174.012 -0.505 RESID 8 (H): CA 54.914 54.914 54.699 0.215 RESID 8 (H): CB 31.022 31.022 29.698 1.324 RESID 8 (H): H 8.898 8.898 8.187 0.711 RESID 9 (K): N 124.021 124.021 125.858 -1.837 RESID 9 (K): HA 4.833 4.833 5.022 -0.189 RESID 9 (K): C 176.474 176.474 175.990 0.484 RESID 9 (K): CA 56.061 56.061 55.704 0.357 RESID 9 (K): CB 34.632 34.632 34.069 0.563 RESID 9 (K): H 8.525 8.525 8.794 -0.269 RESID 10 (E): N 122.999 122.999 122.985 0.014 RESID 10 (E): HA 5.096 5.096 4.987 0.109 RESID 10 (E): CA 53.325 53.325 53.190 0.135 RESID 10 (E): CB 33.120 33.120 33.574 -0.454 RESID 10 (E): H 9.418 9.418 9.234 0.184 RESID 11 (P): HA 4.962 4.962 4.937 0.025 RESID 11 (P): C 175.482 175.482 175.472 0.010 RESID 11 (P): CA 63.174 63.174 62.550 0.624 RESID 11 (P): CB 33.036 33.036 32.240 0.796 RESID 12 (A): N 119.908 119.908 126.645 -6.737 RESID 12 (A): HA 5.054 5.054 5.606 -0.552 RESID 12 (A): C 175.561 175.561 175.667 -0.106 RESID 12 (A): CA 51.587 51.587 49.922 1.665 RESID 12 (A): CB 24.660 24.660 23.225 1.435 RESID 12 (A): H 8.125 8.125 9.123 -0.998 RESID 13 (T): N 109.028 109.028 114.863 -5.835 RESID 13 (T): HA 4.752 4.752 4.724 0.028 RESID 13 (T): C 174.132 174.132 173.715 0.417 RESID 13 (T): CA 60.511 60.511 61.051 -0.540 RESID 13 (T): CB 71.499 71.499 72.213 -0.714 RESID 13 (T): H 8.109 8.109 8.529 -0.420 RESID 14 (L): N 125.279 125.279 128.843 -3.564 RESID 14 (L): HA 4.175 4.175 4.256 -0.081 RESID 14 (L): CA 56.759 56.759 55.920 0.839 RESID 14 (L): CB 43.000 43.000 41.816 1.184 RESID 14 (L): H 9.200 9.200 8.905 0.295 RESID 15 (I): N 125.098 125.098 127.184 -2.086 RESID 15 (I): HA 4.279 4.279 4.262 0.017 RESID 15 (I): C 175.938 175.938 175.570 0.368 RESID 15 (I): CA 64.070 64.070 62.746 1.324 RESID 15 (I): CB 38.936 38.936 39.806 -0.869 RESID 15 (I): H 8.455 8.455 8.972 -0.517 RESID 16 (K): N 114.598 114.598 119.078 -4.480 RESID 16 (K): HA 4.484 4.484 4.485 -0.001 RESID 16 (K): C 174.173 174.173 174.463 -0.290 RESID 16 (K): CA 56.453 56.453 55.943 0.510 RESID 16 (K): CB 35.764 35.764 36.221 -0.457 RESID 16 (K): H 8.113 8.113 8.188 -0.075 RESID 17 (A): N 129.739 129.739 129.444 0.295 RESID 17 (A): HA 4.514 4.514 4.355 0.159 RESID 17 (A): C 175.715 175.715 176.274 -0.559 RESID 17 (A): CA 52.382 52.382 52.835 -0.453 RESID 17 (A): CB 18.396 18.396 19.342 -0.946 RESID 17 (A): H 9.518 9.518 8.721 0.797 RESID 18 (I): N 123.773 123.773 122.565 1.208 RESID 18 (I): HA 4.142 4.142 4.148 -0.006 RESID 18 (I): C 175.319 175.319 176.991 -1.672 RESID 18 (I): CA 63.271 63.271 62.629 0.642 RESID 18 (I): CB 38.304 38.304 38.536 -0.232 RESID 18 (I): H 8.068 8.068 8.672 -0.604 RESID 19 (D): N 119.123 119.123 115.657 3.466 RESID 19 (D): HA 4.694 4.694 4.932 -0.238 RESID 19 (D): C 176.994 176.994 176.695 0.299 RESID 19 (D): CA 53.808 53.808 53.685 0.123 RESID 19 (D): CB 39.792 39.792 43.251 -3.459 RESID 19 (D): H 8.355 8.355 8.281 0.074 RESID 20 (G): N 104.035 104.035 109.732 -5.697 RESID 20 (G): C 173.282 173.282 174.415 -1.133 RESID 20 (G): CA 47.507 47.507 46.062 1.445 RESID 20 (G): H 8.663 8.663 7.981 0.682 RESID 21 (D): N 110.701 110.701 127.285 -16.584 RESID 21 (D): HA 4.992 4.992 4.830 0.162 RESID 21 (D): C 174.957 174.957 174.600 0.357 RESID 21 (D): CA 51.485 51.485 53.194 -1.709 RESID 21 (D): CB 39.655 39.655 39.644 0.011 RESID 21 (D): H 7.874 7.874 8.052 -0.178 RESID 22 (T): N 115.354 115.354 112.148 3.206 RESID 22 (T): HA 5.674 5.674 4.925 0.749 RESID 22 (T): C 174.220 174.220 172.807 1.413 RESID 22 (T): CA 61.689 61.689 61.834 -0.145 RESID 22 (T): CB 70.238 70.238 69.850 0.387 RESID 22 (T): H 7.612 7.612 7.876 -0.264 RESID 23 (V): N 119.549 119.549 123.581 -4.032 RESID 23 (V): HA 4.677 4.677 4.526 0.151 RESID 23 (V): C 172.225 172.225 174.387 -2.162 RESID 23 (V): CA 60.054 60.054 60.810 -0.756 RESID 23 (V): CB 36.323 36.323 35.353 0.970 RESID 23 (V): H 9.062 9.062 9.348 -0.286 RESID 24 (K): N 127.206 127.206 127.478 -0.272 RESID 24 (K): HA 5.466 5.466 5.186 0.280 RESID 24 (K): C 175.280 175.280 175.841 -0.561 RESID 24 (K): CA 55.910 55.910 56.108 -0.198 RESID 24 (K): CB 34.644 34.644 33.050 1.594 RESID 24 (K): H 9.493 9.493 9.179 0.314 RESID 25 (L): N 127.186 127.186 125.167 2.019 RESID 25 (L): HA 5.264 5.264 5.353 -0.089 RESID 25 (L): C 174.627 174.627 175.904 -1.277 RESID 25 (L): CA 53.127 53.127 52.873 0.254 RESID 25 (L): CB 45.613 45.613 45.983 -0.370 RESID 25 (L): H 9.437 9.437 9.551 -0.114 RESID 26 (M): N 122.117 122.117 122.000 0.117 RESID 26 (M): HA 4.902 4.902 4.973 -0.071 RESID 26 (M): C 175.255 175.255 174.605 0.650 RESID 26 (M): CA 54.677 54.677 55.292 -0.615 RESID 26 (M): CB 31.535 31.535 33.581 -2.046 RESID 26 (M): H 9.588 9.588 9.198 0.390 RESID 27 (Y): N 129.782 129.782 128.600 1.182 RESID 27 (Y): HA 5.092 5.092 4.989 0.103 RESID 27 (Y): C 173.942 173.942 175.074 -1.132 RESID 27 (Y): CA 56.815 56.815 57.233 -0.419 RESID 27 (Y): CB 41.879 41.879 41.552 0.327 RESID 27 (Y): H 9.119 9.119 9.495 -0.376 RESID 28 (K): N 127.348 127.348 130.225 -2.877 RESID 28 (K): HA 3.635 3.635 3.723 -0.088 RESID 28 (K): C 177.023 177.023 175.764 1.259 RESID 28 (K): CA 57.440 57.440 57.432 0.008 RESID 28 (K): CB 29.652 29.652 31.600 -1.948 RESID 28 (K): H 9.333 9.333 9.293 0.040 RESID 29 (G): N 102.375 102.375 102.763 -0.388 RESID 29 (G): C 173.798 173.798 174.345 -0.547 RESID 29 (G): CA 45.520 45.520 44.916 0.604 RESID 29 (G): H 8.458 8.458 8.448 0.010 RESID 30 (Q): N 118.999 118.999 119.115 -0.116 RESID 30 (Q): HA 5.084 5.084 4.813 0.271 RESID 30 (Q): CA 52.423 52.423 52.380 0.042 RESID 30 (Q): CB 31.475 31.475 31.126 0.349 RESID 30 (Q): H 7.855 7.855 8.269 -0.414 RESID 31 (P): HA 4.918 4.918 4.748 0.170 RESID 31 (P): C 177.349 177.349 175.893 1.456 RESID 31 (P): CA 62.618 62.618 63.030 -0.412 RESID 31 (P): CB 31.903 31.903 32.233 -0.330 RESID 32 (M): N 125.934 125.934 125.096 0.838 RESID 32 (M): HA 4.695 4.695 4.852 -0.157 RESID 32 (M): C 174.400 174.400 174.331 0.069 RESID 32 (M): CA 55.951 55.951 54.915 1.036 RESID 32 (M): CB 37.053 37.053 37.627 -0.574 RESID 32 (M): H 9.616 9.616 9.352 0.264 RESID 33 (T): N 123.785 123.785 122.902 0.883 RESID 33 (T): HA 4.608 4.608 4.685 -0.077 RESID 33 (T): C 172.988 172.988 174.307 -1.319 RESID 33 (T): CA 63.782 63.782 62.565 1.217 RESID 33 (T): CB 68.472 68.472 68.450 0.022 RESID 33 (T): H 8.964 8.964 8.629 0.335 RESID 34 (F): N 125.608 125.608 128.530 -2.922 RESID 34 (F): HA 5.065 5.065 4.629 0.436 RESID 34 (F): C 173.983 173.983 175.033 -1.050 RESID 34 (F): CA 57.259 57.259 59.080 -1.821 RESID 34 (F): CB 42.491 42.491 40.039 2.452 RESID 34 (F): H 9.592 9.592 9.764 -0.172 RESID 35 (R): N 122.822 122.822 120.157 2.665 RESID 35 (R): HA 5.309 5.309 4.690 0.619 RESID 35 (R): C 175.314 175.314 174.967 0.347 RESID 35 (R): CA 52.407 52.407 53.992 -1.585 RESID 35 (R): CB 32.713 32.713 33.785 -1.072 RESID 35 (R): H 9.564 9.564 9.220 0.344 RESID 36 (L): N 122.916 122.916 127.296 -4.380 RESID 36 (L): HA 4.430 4.430 4.341 0.089 RESID 36 (L): CA 55.448 55.448 54.469 0.979 RESID 36 (L): CB 41.818 41.818 41.206 0.612 RESID 36 (L): H 8.405 8.405 8.942 -0.537 RESID 37 (L): N 124.886 124.886 126.755 -1.869 RESID 37 (L): HA 4.003 4.003 4.065 -0.062 RESID 37 (L): C 175.160 175.160 177.089 -1.929 RESID 37 (L): CA 55.710 55.710 56.266 -0.555 RESID 37 (L): CB 44.493 44.493 42.092 2.401 RESID 37 (L): H 7.790 7.790 7.666 0.124 RESID 38 (L): N 112.478 112.478 118.636 -6.158 RESID 38 (L): HA 4.207 4.207 4.127 0.080 RESID 38 (L): C 174.912 174.912 175.884 -0.972 RESID 38 (L): CA 57.024 57.024 55.690 1.334 RESID 38 (L): CB 40.696 40.696 39.888 0.808 RESID 38 (L): H 8.427 8.427 8.645 -0.218 RESID 39 (V): N 109.163 109.163 119.418 -10.255 RESID 39 (V): HA 5.233 5.233 4.565 0.668 RESID 39 (V): C 174.471 174.471 174.128 0.343 RESID 39 (V): CA 59.038 59.038 61.926 -2.888 RESID 39 (V): CB 35.158 35.158 35.645 -0.486 RESID 39 (V): H 7.051 7.051 7.388 -0.337 RESID 40 (D): N 123.141 123.141 127.769 -4.628 RESID 40 (D): HA 5.102 5.102 5.022 0.080 RESID 40 (D): C 176.364 176.364 175.083 1.281 RESID 40 (D): CA 53.329 53.329 51.868 1.461 RESID 40 (D): CB 43.165 43.165 42.921 0.244 RESID 40 (D): H 8.909 8.909 9.230 -0.321 RESID 41 (T): N 117.323 117.323 118.360 -1.037 RESID 41 (T): HA 4.826 4.826 5.094 -0.268 RESID 41 (T): CA 58.999 58.999 59.039 -0.040 RESID 41 (T): CB 68.107 68.107 68.810 -0.703 RESID 41 (T): H 8.137 8.137 8.013 0.124 RESID 42 (P): HA 4.463 4.463 4.572 -0.109 RESID 42 (P): CA 63.196 63.196 62.042 1.154 RESID 42 (P): CB 32.162 32.162 32.612 -0.450 RESID 43 (E): N 121.674 121.674 119.176 2.498 RESID 43 (E): HA 4.426 4.426 4.343 0.083 RESID 43 (E): C 176.472 176.472 175.762 0.710 RESID 43 (E): CA 56.377 56.377 55.308 1.069 RESID 43 (E): CB 31.043 31.043 29.843 1.200 RESID 43 (E): H 8.511 8.511 8.621 -0.110 RESID 44 (T): N 113.782 113.782 114.802 -1.020 RESID 44 (T): HA 4.368 4.368 4.454 -0.086 RESID 44 (T): C 174.776 174.776 174.035 0.741 RESID 44 (T): CA 62.354 62.354 61.421 0.933 RESID 44 (T): CB 69.528 69.528 67.767 1.761 RESID 44 (T): H 8.400 8.400 8.420 -0.020 RESID 45 (K): N 122.757 122.757 123.618 -0.861 RESID 45 (K): HA 4.407 4.407 4.130 0.277 RESID 45 (K): C 176.159 176.159 176.416 -0.257 RESID 45 (K): CA 56.301 56.301 54.536 1.765 RESID 45 (K): CB 32.948 32.948 33.965 -1.016 RESID 45 (K): H 8.266 8.266 7.879 0.387 RESID 46 (H): N 122.430 122.430 118.298 4.132 RESID 46 (H): HA 4.435 4.435 4.589 -0.154 RESID 46 (H): CA 56.026 56.026 55.938 0.088 RESID 46 (H): CB 33.392 33.392 28.797 4.595 RESID 46 (H): H 8.228 8.228 8.377 -0.149 RESID 47 (P): HA 4.391 4.391 4.376 0.015 RESID 47 (P): CA 63.892 63.892 63.250 0.642 RESID 47 (P): CB 32.037 32.037 29.710 2.327 RESID 48 (K): N 120.187 120.187 122.338 -2.151 RESID 48 (K): HA 4.417 4.417 4.427 -0.010 RESID 48 (K): C 176.783 176.783 175.417 1.366 RESID 48 (K): CA 56.710 56.710 55.036 1.673 RESID 48 (K): CB 33.343 33.343 32.557 0.786 RESID 48 (K): H 8.649 8.649 7.975 0.674 RESID 49 (K): N 120.562 120.562 124.162 -3.600 RESID 49 (K): HA 4.322 4.322 4.162 0.160 RESID 49 (K): C 176.543 176.543 176.472 0.071 RESID 49 (K): CA 56.758 56.758 56.271 0.487 RESID 49 (K): CB 33.024 33.024 32.537 0.487 RESID 49 (K): H 8.433 8.433 8.136 0.297 RESID 50 (G): N 110.519 110.519 113.947 -3.428 RESID 50 (G): C 173.447 173.447 174.015 -0.568 RESID 50 (G): CA 45.611 45.611 44.939 0.672 RESID 50 (G): H 8.484 8.484 8.452 0.032 RESID 51 (V): N 118.969 118.969 113.879 5.090 RESID 51 (V): HA 4.219 4.219 3.580 0.639 RESID 51 (V): CA 62.334 62.334 64.366 -2.032 RESID 51 (V): CB 32.642 32.642 30.419 2.223 RESID 51 (V): H 7.978 7.978 8.270 -0.292 RESID 52 (E): N 124.443 124.443 122.402 2.041 RESID 52 (E): HA 4.312 4.312 4.650 -0.338 RESID 52 (E): CA 56.608 56.608 54.964 1.644 RESID 52 (E): CB 30.119 30.119 30.398 -0.279 RESID 52 (E): H 8.586 8.586 7.714 0.872 RESID 53 (K): HA 4.036 4.036 4.169 -0.133 RESID 53 (K): CA 58.086 58.086 57.586 0.500 RESID 53 (K): CB 32.539 32.539 30.987 1.552 RESID 54 (Y): HA 4.463 4.463 4.533 -0.070 RESID 54 (Y): C 176.377 176.377 177.653 -1.276 RESID 54 (Y): CA 61.025 61.025 59.358 1.667 RESID 54 (Y): CB 36.993 36.993 35.882 1.111 RESID 55 (G): N 109.310 109.310 107.640 1.670 RESID 55 (G): CA 48.664 48.664 46.015 2.649 RESID 55 (G): H 8.707 8.707 8.675 0.032 RESID 56 (P): HA 4.387 4.387 4.286 0.101 RESID 56 (P): CA 65.114 65.114 64.995 0.119 RESID 56 (P): CB 31.784 31.784 31.553 0.231 RESID 57 (E): HA 4.196 4.196 4.137 0.059 RESID 57 (E): C 179.340 179.340 178.327 1.013 RESID 57 (E): CA 59.930 59.930 59.952 -0.021 RESID 57 (E): CB 28.969 28.969 28.346 0.623 RESID 58 (A): N 124.556 124.556 122.666 1.890 RESID 58 (A): HA 4.220 4.220 4.024 0.196 RESID 58 (A): C 178.846 178.846 179.642 -0.796 RESID 58 (A): CA 55.841 55.841 55.486 0.355 RESID 58 (A): CB 18.220 18.220 18.192 0.028 RESID 58 (A): H 8.871 8.871 7.688 1.183 RESID 59 (S): N 111.761 111.761 114.581 -2.820 RESID 59 (S): HA 3.785 3.785 4.176 -0.391 RESID 59 (S): C 174.150 174.150 176.399 -2.249 RESID 59 (S): CA 61.932 61.932 61.660 0.272 RESID 59 (S): CB 62.774 62.774 62.997 -0.223 RESID 59 (S): H 8.213 8.213 8.386 -0.173 RESID 60 (A): N 122.832 122.832 123.491 -0.659 RESID 60 (A): HA 4.103 4.103 4.233 -0.130 RESID 60 (A): C 179.191 179.191 179.484 -0.293 RESID 60 (A): CA 55.009 55.009 54.649 0.360 RESID 60 (A): CB 18.317 18.317 18.236 0.081 RESID 60 (A): H 8.210 8.210 7.924 0.286 RESID 61 (F): N 121.669 121.669 120.193 1.476 RESID 61 (F): HA 4.077 4.077 4.268 -0.191 RESID 61 (F): C 178.125 178.125 177.022 1.103 RESID 61 (F): CA 61.852 61.852 62.146 -0.294 RESID 61 (F): CB 39.877 39.877 39.556 0.321 RESID 61 (F): H 8.295 8.295 8.793 -0.498 RESID 62 (T): N 120.225 120.225 117.118 3.107 RESID 62 (T): HA 3.599 3.599 3.947 -0.348 RESID 62 (T): C 174.238 174.238 176.283 -2.045 RESID 62 (T): CA 67.533 67.533 67.963 -0.430 RESID 62 (T): CB 68.254 68.254 68.368 -0.114 RESID 62 (T): H 8.681 8.681 8.682 -0.001 RESID 63 (K): N 119.884 119.884 121.455 -1.571 RESID 63 (K): HA 3.605 3.605 3.920 -0.315 RESID 63 (K): C 173.665 173.665 178.325 -4.660 RESID 63 (K): CA 60.215 60.215 59.763 0.452 RESID 63 (K): CB 33.192 33.192 32.531 0.661 RESID 63 (K): H 7.858 7.858 8.486 -0.628 RESID 64 (K): N 117.227 117.227 120.106 -2.879 RESID 64 (K): HA 3.997 3.997 4.048 -0.051 RESID 64 (K): C 178.880 178.880 178.969 -0.089 RESID 64 (K): CA 59.289 59.289 58.718 0.572 RESID 64 (K): CB 31.934 31.934 31.259 0.674 RESID 64 (K): H 7.942 7.942 7.981 -0.039 RESID 65 (M): N 116.143 116.143 119.088 -2.945 RESID 65 (M): HA 3.949 3.949 4.194 -0.245 RESID 65 (M): C 179.224 179.224 178.801 0.423 RESID 65 (M): CA 59.703 59.703 59.228 0.475 RESID 65 (M): CB 32.393 32.393 32.919 -0.526 RESID 65 (M): H 7.732 7.732 8.171 -0.439 RESID 66 (V): N 107.852 107.852 114.279 -6.427 RESID 66 (V): HA 4.180 4.180 3.676 0.504 RESID 66 (V): C 177.615 177.615 177.375 0.240 RESID 66 (V): CA 64.193 64.193 65.340 -1.147 RESID 66 (V): CB 31.407 31.407 31.304 0.103 RESID 66 (V): H 8.213 8.213 8.291 -0.078 RESID 67 (E): N 120.866 120.866 118.359 2.507 RESID 67 (E): HA 3.992 3.992 4.117 -0.125 RESID 67 (E): C 178.043 178.043 177.859 0.184 RESID 67 (E): CA 59.161 59.161 58.569 0.592 RESID 67 (E): CB 29.211 29.211 30.139 -0.928 RESID 67 (E): H 8.733 8.733 8.374 0.359 RESID 68 (N): N 113.484 113.484 115.415 -1.931 RESID 68 (N): HA 4.724 4.724 4.666 0.058 RESID 68 (N): C 174.582 174.582 174.969 -0.387 RESID 68 (N): CA 53.285 53.285 53.238 0.047 RESID 68 (N): CB 39.041 39.041 38.877 0.164 RESID 68 (N): H 7.391 7.391 8.100 -0.709 RESID 69 (A): N 121.224 121.224 122.469 -1.245 RESID 69 (A): HA 4.561 4.561 4.261 0.300 RESID 69 (A): C 177.905 177.905 177.064 0.841 RESID 69 (A): CA 51.384 51.384 52.252 -0.868 RESID 69 (A): CB 19.518 19.518 19.226 0.292 RESID 69 (A): H 6.741 6.741 7.803 -1.062 RESID 70 (K): N 125.468 125.468 123.277 2.191 RESID 70 (K): HA 4.425 4.425 4.232 0.193 RESID 70 (K): C 177.885 177.885 176.583 1.302 RESID 70 (K): CA 57.736 57.736 57.117 0.619 RESID 70 (K): CB 32.103 32.103 33.021 -0.918 RESID 70 (K): H 10.156 10.156 8.729 1.427 RESID 71 (K): N 121.387 121.387 121.275 0.112 RESID 71 (K): HA 4.699 4.699 4.454 0.245 RESID 71 (K): C 174.843 174.843 174.306 0.537 RESID 71 (K): CA 55.486 55.486 55.609 -0.123 RESID 71 (K): CB 35.422 35.422 32.479 2.943 RESID 71 (K): H 8.944 8.944 8.008 0.936 RESID 72 (I): N 128.915 128.915 128.533 0.382 RESID 72 (I): HA 5.313 5.313 5.158 0.155 RESID 72 (I): C 175.493 175.493 174.815 0.678 RESID 72 (I): CA 58.582 58.582 60.325 -1.742 RESID 72 (I): CB 38.374 38.374 39.472 -1.098 RESID 72 (I): H 8.976 8.976 8.863 0.113 RESID 73 (E): N 123.163 123.163 127.779 -4.616 RESID 73 (E): HA 5.306 5.306 5.470 -0.164 RESID 73 (E): C 175.062 175.062 175.410 -0.348 RESID 73 (E): CA 53.777 53.777 54.277 -0.500 RESID 73 (E): CB 36.075 36.075 33.767 2.308 RESID 73 (E): H 8.806 8.806 9.145 -0.339 RESID 74 (V): N 117.264 117.264 115.482 1.782 RESID 74 (V): HA 4.718 4.718 5.246 -0.528 RESID 74 (V): C 174.391 174.391 174.111 0.280 RESID 74 (V): CA 59.644 59.644 59.532 0.112 RESID 74 (V): CB 34.785 34.785 35.722 -0.937 RESID 74 (V): H 9.590 9.590 9.160 0.430 RESID 75 (E): N 126.484 126.484 123.215 3.269 RESID 75 (E): HA 5.177 5.177 5.297 -0.120 RESID 75 (E): C 175.683 175.683 175.671 0.012 RESID 75 (E): CA 54.615 54.615 54.871 -0.256 RESID 75 (E): CB 35.765 35.765 33.132 2.634 RESID 75 (E): H 8.882 8.882 9.184 -0.302 RESID 76 (F): N 126.660 126.660 126.619 0.041 RESID 76 (F): HA 4.800 4.800 4.582 0.218 RESID 76 (F): C 175.457 175.457 175.871 -0.414 RESID 76 (F): CA 59.519 59.519 60.495 -0.976 RESID 76 (F): CB 40.069 40.069 39.583 0.486 RESID 76 (F): H 8.904 8.904 8.497 0.407 RESID 77 (D): N 123.426 123.426 123.003 0.423 RESID 77 (D): HA 5.321 5.321 4.865 0.456 RESID 77 (D): C 177.183 177.183 176.346 0.837 RESID 77 (D): CA 51.645 51.645 53.322 -1.677 RESID 77 (D): CB 43.610 43.610 43.199 0.411 RESID 77 (D): H 9.452 9.452 8.769 0.683 RESID 78 (K): N 118.829 118.829 119.102 -0.273 RESID 78 (K): HA 4.396 4.396 4.577 -0.181 RESID 78 (K): C 177.349 177.349 176.640 0.709 RESID 78 (K): CA 57.229 57.229 55.709 1.520 RESID 78 (K): CB 33.329 33.329 31.601 1.728 RESID 78 (K): H 10.569 10.569 8.818 1.751 RESID 79 (G): N 111.632 111.632 108.335 3.297 RESID 79 (G): C 173.794 173.794 174.027 -0.233 RESID 79 (G): CA 44.804 44.804 45.651 -0.847 RESID 79 (G): H 8.216 8.216 8.697 -0.481 RESID 80 (Q): N 122.926 122.926 115.545 7.381 RESID 80 (Q): HA 4.252 4.252 4.380 -0.128 RESID 80 (Q): CA 57.123 57.123 55.003 2.120 RESID 80 (Q): CB 29.650 29.650 31.112 -1.462 RESID 80 (Q): H 8.337 8.337 7.984 0.353 RESID 81 (R): N 123.309 123.309 117.311 5.998 RESID 81 (R): HA 4.645 4.645 5.077 -0.432 RESID 81 (R): C 176.084 176.084 175.390 0.694 RESID 81 (R): CA 58.345 58.345 55.797 2.548 RESID 81 (R): CB 32.240 32.240 32.127 0.113 RESID 81 (R): H 8.713 8.713 8.416 0.297 RESID 82 (T): N 106.055 106.055 109.317 -3.262 RESID 82 (T): HA 5.592 5.592 5.420 0.172 RESID 82 (T): C 174.910 174.910 173.347 1.563 RESID 82 (T): CA 58.166 58.166 60.368 -2.202 RESID 82 (T): CB 72.469 72.469 71.904 0.565 RESID 82 (T): H 7.335 7.335 7.522 -0.187 RESID 83 (D): N 120.787 120.787 125.250 -4.463 RESID 83 (D): HA 4.640 4.640 5.000 -0.360 RESID 83 (D): C 178.627 178.627 177.830 0.797 RESID 83 (D): CA 51.933 51.933 53.304 -1.371 RESID 83 (D): CB 41.885 41.885 42.500 -0.615 RESID 83 (D): H 8.655 8.655 9.249 -0.594 RESID 84 (K): N 116.701 116.701 121.708 -5.007 RESID 84 (K): HA 4.116 4.116 3.913 0.203 RESID 84 (K): C 176.494 176.494 176.964 -0.470 RESID 84 (K): CA 58.187 58.187 59.428 -1.241 RESID 84 (K): CB 31.678 31.678 32.186 -0.508 RESID 84 (K): H 8.257 8.257 8.794 -0.537 RESID 85 (Y): N 118.715 118.715 116.485 2.230 RESID 85 (Y): HA 4.656 4.656 4.577 0.079 RESID 85 (Y): C 176.176 176.176 175.229 0.947 RESID 85 (Y): CA 56.990 56.990 57.572 -0.582 RESID 85 (Y): CB 38.101 38.101 38.335 -0.234 RESID 85 (Y): H 7.976 7.976 7.907 0.069 RESID 86 (G): N 108.266 108.266 108.441 -0.175 RESID 86 (G): C 174.574 174.574 174.045 0.529 RESID 86 (G): CA 45.403 45.403 45.330 0.073 RESID 86 (G): H 8.144 8.144 8.169 -0.025 RESID 87 (R): N 121.307 121.307 118.785 2.522 RESID 87 (R): HA 4.464 4.464 4.580 -0.116 RESID 87 (R): CA 55.764 55.764 54.601 1.163 RESID 87 (R): CB 29.865 29.865 30.552 -0.687 RESID 87 (R): H 8.556 8.556 7.780 0.776 RESID 88 (G): N 108.424 108.424 108.976 -0.552 RESID 88 (G): C 171.877 171.877 172.896 -1.019 RESID 88 (G): CA 45.183 45.183 44.489 0.694 RESID 88 (G): H 8.742 8.742 8.659 0.083 RESID 89 (L): N 125.655 125.655 129.299 -3.644 RESID 89 (L): HA 5.125 5.125 4.591 0.534 RESID 89 (L): C 174.896 174.896 174.642 0.254 RESID 89 (L): CA 52.929 52.929 53.989 -1.060 RESID 89 (L): CB 42.254 42.254 41.350 0.904 RESID 89 (L): H 8.375 8.375 8.527 -0.152 RESID 90 (A): N 120.586 120.586 128.412 -7.826 RESID 90 (A): HA 4.879 4.879 4.360 0.519 RESID 90 (A): CA 50.676 50.676 51.417 -0.741 RESID 90 (A): CB 24.088 24.088 21.410 2.678 RESID 90 (A): H 7.650 7.650 7.656 -0.006 RESID 91 (Y): N 122.541 122.541 118.315 4.226 RESID 91 (Y): HA 4.625 4.625 4.674 -0.049 RESID 91 (Y): CA 57.220 57.220 58.480 -1.260 RESID 91 (Y): CB 37.680 37.680 40.301 -2.621 RESID 91 (Y): H 9.041 9.041 8.688 0.353 RESID 92 (I): N 122.322 122.322 122.127 0.195 RESID 92 (I): HA 4.982 4.982 4.838 0.144 RESID 92 (I): CA 58.673 58.673 59.440 -0.767 RESID 92 (I): CB 39.076 39.076 41.351 -2.275 RESID 92 (I): H 7.964 7.964 9.401 -1.437 RESID 93 (Y): N 126.246 126.246 128.543 -2.297 RESID 93 (Y): HA 5.128 5.128 5.282 -0.154 RESID 93 (Y): C 174.031 174.031 174.127 -0.096 RESID 93 (Y): CA 56.366 56.366 55.685 0.681 RESID 93 (Y): CB 41.485 41.485 41.255 0.230 RESID 93 (Y): H 9.580 9.580 9.479 0.101 RESID 94 (A): N 125.768 125.768 126.160 -0.392 RESID 94 (A): HA 5.014 5.014 5.153 -0.139 RESID 94 (A): C 175.800 175.800 177.090 -1.290 RESID 94 (A): CA 49.864 49.864 50.125 -0.261 RESID 94 (A): CB 21.065 21.065 20.670 0.395 RESID 94 (A): H 9.331 9.331 9.181 0.150 RESID 95 (D): N 127.351 127.351 124.527 2.824 RESID 95 (D): HA 4.454 4.454 4.267 0.187 RESID 95 (D): C 176.241 176.241 176.569 -0.328 RESID 95 (D): CA 56.444 56.444 55.174 1.270 RESID 95 (D): CB 39.527 39.527 40.522 -0.995 RESID 95 (D): H 9.754 9.754 9.572 0.182 RESID 96 (G): N 103.093 103.093 103.139 -0.046 RESID 96 (G): C 173.943 173.943 174.318 -0.375 RESID 96 (G): CA 45.420 45.420 45.099 0.321 RESID 96 (G): H 9.375 9.375 8.216 1.159 RESID 97 (K): N 121.466 121.466 121.869 -0.403 RESID 97 (K): HA 4.656 4.656 4.528 0.128 RESID 97 (K): C 176.030 176.030 176.033 -0.003 RESID 97 (K): CA 54.308 54.308 55.214 -0.906 RESID 97 (K): CB 33.006 33.006 33.488 -0.482 RESID 97 (K): H 7.903 7.903 8.067 -0.164 RESID 98 (M): N 126.854 126.854 125.309 1.545 RESID 98 (M): HA 3.904 3.904 4.198 -0.294 RESID 98 (M): C 177.607 177.607 177.147 0.460 RESID 98 (M): CA 56.169 56.169 55.493 0.676 RESID 98 (M): CB 34.313 34.313 32.044 2.269 RESID 98 (M): H 9.388 9.388 8.809 0.579 RESID 99 (V): N 135.714 135.714 128.484 7.230 RESID 99 (V): HA 3.767 3.767 3.734 0.033 RESID 99 (V): C 177.330 177.330 177.625 -0.295 RESID 99 (V): CA 65.802 65.802 66.180 -0.378 RESID 99 (V): CB 32.399 32.399 31.449 0.950 RESID 99 (V): H 10.155 10.155 9.017 1.138 RESID 100 (N): N 108.650 108.650 118.555 -9.905 RESID 100 (N): HA 4.104 4.104 4.292 -0.188 RESID 100 (N): C 174.261 174.261 176.946 -2.685 RESID 100 (N): CA 56.866 56.866 57.792 -0.926 RESID 100 (N): CB 34.997 34.997 37.775 -2.777 RESID 100 (N): H 9.728 9.728 7.853 1.875 RESID 101 (E): N 113.125 113.125 120.890 -7.765 RESID 101 (E): HA 3.673 3.673 3.871 -0.198 RESID 101 (E): C 176.245 176.245 178.116 -1.871 RESID 101 (E): CA 59.006 59.006 59.540 -0.534 RESID 101 (E): CB 31.192 31.192 29.585 1.607 RESID 101 (E): H 6.161 6.161 8.140 -1.979 RESID 102 (A): N 122.433 122.433 121.913 0.520 RESID 102 (A): HA 4.197 4.197 3.986 0.211 RESID 102 (A): C 179.545 179.545 179.754 -0.209 RESID 102 (A): CA 55.275 55.275 55.344 -0.069 RESID 102 (A): CB 18.324 18.324 18.648 -0.324 RESID 102 (A): H 7.894 7.894 8.359 -0.465 RESID 103 (L): N 116.682 116.682 118.944 -2.262 RESID 103 (L): HA 3.349 3.349 3.928 -0.579 RESID 103 (L): C 178.733 178.733 178.921 -0.188 RESID 103 (L): CA 58.063 58.063 57.799 0.264 RESID 103 (L): CB 44.934 44.934 41.274 3.660 RESID 103 (L): H 8.192 8.192 8.344 -0.152 RESID 104 (V): N 116.622 116.622 118.723 -2.101 RESID 104 (V): HA 3.909 3.909 4.038 -0.129 RESID 104 (V): C 180.472 180.472 177.482 2.990 RESID 104 (V): CA 65.112 65.112 64.174 0.938 RESID 104 (V): CB 32.043 32.043 31.785 0.258 RESID 104 (V): H 6.893 6.893 8.476 -1.583 RESID 105 (R): N 122.916 122.916 119.451 3.465 RESID 105 (R): HA 4.223 4.223 4.552 -0.329 RESID 105 (R): C 175.960 175.960 177.704 -1.744 RESID 105 (R): CA 57.067 57.067 56.975 0.092 RESID 105 (R): CB 28.562 28.562 30.007 -1.445 RESID 105 (R): H 9.198 9.198 8.048 1.150 RESID 106 (Q): N 112.792 112.792 117.687 -4.895 RESID 106 (Q): HA 4.359 4.359 4.233 0.126 RESID 106 (Q): C 175.821 175.821 176.214 -0.393 RESID 106 (Q): CA 53.859 53.859 55.526 -1.667 RESID 106 (Q): CB 28.332 28.332 28.809 -0.477 RESID 106 (Q): H 7.259 7.259 8.024 -0.765 RESID 107 (G): N 107.032 107.032 105.675 1.357 RESID 107 (G): C 172.693 172.693 174.565 -1.872 RESID 107 (G): CA 46.492 46.492 45.343 1.149 RESID 107 (G): H 8.184 8.184 8.099 0.085 RESID 108 (L): N 115.000 115.000 118.652 -3.652 RESID 108 (L): HA 4.381 4.381 4.560 -0.179 RESID 108 (L): C 173.014 173.014 174.801 -1.787 RESID 108 (L): CA 53.389 53.389 53.372 0.017 RESID 108 (L): CB 43.274 43.274 40.973 2.301 RESID 108 (L): H 7.750 7.750 8.237 -0.487 RESID 109 (A): N 113.642 113.642 119.738 -6.096 RESID 109 (A): HA 4.442 4.442 5.115 -0.673 RESID 109 (A): C 174.879 174.879 175.183 -0.304 RESID 109 (A): CA 50.538 50.538 51.075 -0.537 RESID 109 (A): CB 24.271 24.271 22.345 1.926 RESID 109 (A): H 7.114 7.114 7.163 -0.049 RESID 110 (K): N 118.413 118.413 117.527 0.886 RESID 110 (K): HA 5.136 5.136 4.948 0.188 RESID 110 (K): C 175.704 175.704 175.251 0.453 RESID 110 (K): CA 54.232 54.232 54.125 0.107 RESID 110 (K): CB 35.382 35.382 35.774 -0.392 RESID 110 (K): H 8.187 8.187 8.505 -0.318 RESID 111 (V): N 122.160 122.160 123.159 -0.999 RESID 111 (V): HA 4.614 4.614 4.425 0.189 RESID 111 (V): C 176.573 176.573 175.261 1.312 RESID 111 (V): CA 63.109 63.109 62.193 0.916 RESID 111 (V): CB 31.406 31.406 32.558 -1.152 RESID 111 (V): H 9.031 9.031 8.937 0.094 RESID 112 (A): N 131.550 131.550 132.182 -0.632 RESID 112 (A): HA 4.476 4.476 4.614 -0.138 RESID 112 (A): C 175.102 175.102 175.155 -0.053 RESID 112 (A): CA 51.320 51.320 51.070 0.250 RESID 112 (A): CB 21.735 21.735 21.617 0.118 RESID 112 (A): H 7.809 7.809 8.504 -0.695 RESID 113 (Y): N 121.894 121.894 118.936 2.958 RESID 113 (Y): HA 4.651 4.651 4.685 -0.034 RESID 113 (Y): C 174.863 174.863 175.512 -0.649 RESID 113 (Y): CA 56.660 56.660 56.549 0.111 RESID 113 (Y): CB 37.563 37.563 39.097 -1.534 RESID 113 (Y): H 8.492 8.492 8.140 0.352 RESID 114 (V): N 123.672 123.672 124.229 -0.557 RESID 114 (V): HA 3.930 3.930 3.752 0.178 RESID 114 (V): CA 62.703 62.703 63.198 -0.495 RESID 114 (V): CB 33.495 33.495 32.335 1.160 RESID 114 (V): H 7.800 7.800 8.633 -0.833 RESID 115 (Y): N 123.223 123.223 114.704 8.519 RESID 115 (Y): HA 4.673 4.673 4.381 0.292 RESID 115 (Y): C 175.451 175.451 174.028 1.423 RESID 115 (Y): CA 56.944 56.944 56.219 0.725 RESID 115 (Y): CB 39.484 39.484 41.947 -2.463 RESID 115 (Y): H 8.378 8.378 7.497 0.881 RESID 116 (K): N 124.234 124.234 122.714 1.520 RESID 116 (K): HA 3.968 3.968 4.193 -0.225 RESID 116 (K): CA 57.835 57.835 57.833 0.002 RESID 116 (K): CB 31.949 31.949 32.071 -0.122 RESID 116 (K): H 8.578 8.578 8.648 -0.070 RESID 117 (G): N 110.680 110.680 115.061 -4.381 RESID 117 (G): C 174.002 174.002 174.087 -0.085 RESID 117 (G): CA 45.400 45.400 45.125 0.275 RESID 117 (G): H 8.603 8.603 8.507 0.096 RESID 118 (N): N 120.803 120.803 125.568 -4.765 RESID 118 (N): HA 5.258 5.258 5.246 0.012 RESID 118 (N): C 174.128 174.128 174.411 -0.283 RESID 118 (N): CA 51.406 51.406 52.969 -1.563 RESID 118 (N): CB 38.360 38.360 37.802 0.558 RESID 118 (N): H 8.020 8.020 8.321 -0.301 RESID 119 (N): N 116.575 116.575 118.017 -1.442 RESID 119 (N): HA 4.964 4.964 5.055 -0.091 RESID 119 (N): C 178.301 178.301 176.271 2.030 RESID 119 (N): CA 51.963 51.963 53.513 -1.550 RESID 119 (N): CB 39.192 39.192 39.827 -0.635 RESID 119 (N): H 7.791 7.791 8.323 -0.532 RESID 120 (T): N 123.638 123.638 117.402 6.236 RESID 120 (T): HA 3.881 3.881 4.091 -0.210 RESID 120 (T): C 177.331 177.331 174.621 2.710 RESID 120 (T): CA 69.069 69.069 67.149 1.920 RESID 120 (T): CB 66.798 66.798 68.930 -2.132 RESID 120 (T): H 10.486 10.486 8.174 2.312 RESID 121 (H): N 112.406 112.406 118.483 -6.077 RESID 121 (H): HA 5.501 5.501 5.283 0.218 RESID 121 (H): C 174.720 174.720 175.323 -0.603 RESID 121 (H): CA 53.301 53.301 54.846 -1.545 RESID 121 (H): CB 28.956 28.956 29.810 -0.854 RESID 121 (H): H 6.954 6.954 8.496 -1.542 RESID 122 (E): N 120.570 120.570 122.463 -1.893 RESID 122 (E): HA 3.792 3.792 4.026 -0.234 RESID 122 (E): C 177.526 177.526 177.917 -0.391 RESID 122 (E): CA 61.439 61.439 60.231 1.208 RESID 122 (E): CB 29.788 29.788 29.637 0.152 RESID 122 (E): H 7.550 7.550 8.381 -0.831 RESID 123 (Q): N 117.758 117.758 117.702 0.056 RESID 123 (Q): HA 4.046 4.046 4.116 -0.070 RESID 123 (Q): C 178.659 178.659 178.131 0.528 RESID 123 (Q): CA 59.688 59.688 58.515 1.173 RESID 123 (Q): CB 27.381 27.381 27.498 -0.117 RESID 123 (Q): H 8.932 8.932 8.566 0.366 RESID 124 (L): N 121.592 121.592 121.220 0.372 RESID 124 (L): HA 4.120 4.120 4.180 -0.060 RESID 124 (L): C 179.882 179.882 178.825 1.057 RESID 124 (L): CA 58.247 58.247 57.664 0.583 RESID 124 (L): CB 42.317 42.317 41.928 0.389 RESID 124 (L): H 7.862 7.862 7.571 0.291 RESID 125 (L): N 120.617 120.617 119.829 0.788 RESID 125 (L): HA 4.107 4.107 3.942 0.165 RESID 125 (L): C 178.796 178.796 178.859 -0.063 RESID 125 (L): CA 58.599 58.599 58.926 -0.327 RESID 125 (L): CB 40.975 40.975 41.654 -0.679 RESID 125 (L): H 7.940 7.940 8.383 -0.443 RESID 126 (R): N 119.859 119.859 119.335 0.524 RESID 126 (R): HA 4.112 4.112 4.028 0.084 RESID 126 (R): C 179.839 179.839 178.377 1.462 RESID 126 (R): CA 60.004 60.004 59.296 0.708 RESID 126 (R): CB 29.205 29.205 29.502 -0.297 RESID 126 (R): H 9.028 9.028 8.742 0.286 RESID 127 (K): N 122.164 122.164 120.543 1.621 RESID 127 (K): HA 4.170 4.170 4.065 0.105 RESID 127 (K): CA 59.695 59.695 58.626 1.069 RESID 127 (K): CB 32.015 32.015 32.059 -0.044 RESID 127 (K): H 8.191 8.191 8.241 -0.050 RESID 128 (A): N 123.083 123.083 121.718 1.365 RESID 128 (A): HA 4.284 4.284 4.048 0.236 RESID 128 (A): CA 55.044 55.044 55.217 -0.173 RESID 128 (A): CB 17.778 17.778 18.292 -0.514 RESID 128 (A): H 7.439 7.439 8.221 -0.782 RESID 129 (E): N 120.999 120.999 120.912 0.087 RESID 129 (E): HA 3.922 3.922 4.188 -0.266 RESID 129 (E): C 177.565 177.565 178.680 -1.115 RESID 129 (E): CA 59.139 59.139 59.421 -0.282 RESID 129 (E): CB 31.269 31.269 29.738 1.531 RESID 129 (E): H 8.414 8.414 8.549 -0.135 RESID 130 (A): N 119.599 119.599 121.230 -1.631 RESID 130 (A): HA 3.899 3.899 3.785 0.114 RESID 130 (A): C 181.135 181.135 179.712 1.423 RESID 130 (A): CA 54.863 54.863 55.082 -0.219 RESID 130 (A): CB 17.769 17.769 17.849 -0.080 RESID 130 (A): H 8.060 8.060 8.378 -0.318 RESID 131 (Q): N 118.451 118.451 119.319 -0.868 RESID 131 (Q): HA 4.034 4.034 3.970 0.064 RESID 131 (Q): C 177.391 177.391 177.836 -0.445 RESID 131 (Q): CA 58.663 58.663 58.612 0.051 RESID 131 (Q): CB 28.102 28.102 28.459 -0.357 RESID 131 (Q): H 7.599 7.599 8.261 -0.662 RESID 132 (A): N 123.095 123.095 121.730 1.365 RESID 132 (A): HA 3.984 3.984 4.106 -0.122 RESID 132 (A): C 179.611 179.611 179.437 0.174 RESID 132 (A): CA 55.764 55.764 54.911 0.853 RESID 132 (A): CB 18.557 18.557 18.541 0.015 RESID 132 (A): H 8.031 8.031 8.200 -0.169 RESID 133 (K): N 117.258 117.258 118.391 -1.133 RESID 133 (K): HA 3.461 3.461 3.576 -0.115 RESID 133 (K): C 180.894 180.894 178.747 2.147 RESID 133 (K): CA 59.571 59.571 58.964 0.607 RESID 133 (K): CB 32.423 32.423 32.179 0.244 RESID 133 (K): H 8.226 8.226 7.869 0.357 RESID 134 (K): N 122.279 122.279 116.077 6.202 RESID 134 (K): HA 4.009 4.009 4.106 -0.097 RESID 134 (K): C 178.729 178.729 178.486 0.243 RESID 134 (K): CA 59.212 59.212 57.959 1.253 RESID 134 (K): CB 32.087 32.087 32.149 -0.062 RESID 134 (K): H 7.817 7.817 7.860 -0.043 RESID 135 (E): N 116.338 116.338 119.603 -3.265 RESID 135 (E): HA 4.091 4.091 4.268 -0.177 RESID 135 (E): C 174.666 174.666 176.684 -2.018 RESID 135 (E): CA 56.560 56.560 57.112 -0.552 RESID 135 (E): CB 29.941 29.941 30.246 -0.305 RESID 135 (E): H 7.657 7.657 7.914 -0.257 RESID 136 (K): N 116.887 116.887 115.989 0.898 RESID 136 (K): HA 3.600 3.600 4.131 -0.531 RESID 136 (K): C 175.151 175.151 175.321 -0.170 RESID 136 (K): CA 56.863 56.863 57.082 -0.219 RESID 136 (K): CB 29.098 29.098 30.258 -1.160 RESID 136 (K): H 7.885 7.885 8.152 -0.267 RESID 137 (L): N 117.258 117.258 120.852 -3.594 RESID 137 (L): HA 4.229 4.229 4.645 -0.416 RESID 137 (L): C 178.664 178.664 177.516 1.148 RESID 137 (L): CA 55.100 55.100 54.398 0.702 RESID 137 (L): CB 44.142 44.142 43.142 1.000 RESID 137 (L): H 7.722 7.722 8.474 -0.752 RESID 138 (N): N 119.244 119.244 122.403 -3.159 RESID 138 (N): HA 3.985 3.985 4.013 -0.028 RESID 138 (N): C 176.547 176.547 176.839 -0.292 RESID 138 (N): CA 56.458 56.458 56.416 0.042 RESID 138 (N): CB 38.752 38.752 36.927 1.825 RESID 138 (N): H 9.144 9.144 9.073 0.071 RESID 139 (I): N 124.011 124.011 115.614 8.397 RESID 139 (I): HA 3.368 3.368 3.308 0.060 RESID 139 (I): C 175.472 175.472 177.029 -1.557 RESID 139 (I): CA 65.649 65.649 63.905 1.744 RESID 139 (I): CB 37.186 37.186 36.871 0.315 RESID 139 (I): H 8.423 8.423 7.301 1.122 RESID 140 (W): N 119.723 119.723 117.665 2.058 RESID 140 (W): HA 4.932 4.932 4.647 0.285 RESID 140 (W): C 176.277 176.277 177.397 -1.120 RESID 140 (W): CA 55.044 55.044 56.885 -1.841 RESID 140 (W): CB 29.976 29.976 29.992 -0.016 RESID 140 (W): H 7.839 7.839 8.025 -0.186 RESID 141 (S): N 116.042 116.042 113.740 2.302 RESID 141 (S): HA 4.288 4.288 4.529 -0.241 RESID 141 (S): C 175.270 175.270 174.881 0.389 RESID 141 (S): CA 59.847 59.847 59.787 0.060 RESID 141 (S): CB 64.422 64.422 63.529 0.893 RESID 141 (S): H 8.099 8.099 7.440 0.659 RESID 142 (E): N 121.141 121.141 120.163 0.978 RESID 142 (E): HA 4.488 4.488 4.409 0.079 RESID 142 (E): C 176.249 176.249 175.704 0.545 RESID 142 (E): CA 56.047 56.047 55.452 0.595 RESID 142 (E): CB 30.264 30.264 31.005 -0.741 RESID 142 (E): H 7.900 7.900 7.313 0.587 RESID 143 (D): N 121.032 121.032 120.072 0.960 RESID 143 (D): HA 4.673 4.673 4.621 0.052 RESID 143 (D): C 176.103 176.103 175.983 0.120 RESID 143 (D): CA 54.669 54.669 54.294 0.375 RESID 143 (D): CB 41.044 41.044 40.498 0.546 RESID 143 (D): H 8.360 8.360 8.736 -0.376 RESID 144 (N): N 119.258 119.258 122.376 -3.118 RESID 144 (N): HA 4.821 4.821 4.876 -0.055 RESID 144 (N): C 175.291 175.291 174.671 0.620 RESID 144 (N): CA 53.239 53.239 53.123 0.116 RESID 144 (N): CB 39.067 39.067 39.912 -0.845 RESID 144 (N): H 8.392 8.392 7.977 0.415 RESID 145 (A): N 123.960 123.960 122.715 1.245 RESID 145 (A): HA 4.358 4.358 4.555 -0.197 RESID 145 (A): C 177.736 177.736 176.531 1.205 RESID 145 (A): CA 53.042 53.042 52.041 1.001 RESID 145 (A): CB 19.247 19.247 20.471 -1.224 RESID 145 (A): H 8.252 8.252 7.779 0.473 RESID 146 (D): N 118.807 118.807 119.646 -0.839 RESID 146 (D): HA 4.710 4.710 4.447 0.263 RESID 146 (D): C 176.455 176.455 175.670 0.785 RESID 146 (D): CA 54.246 54.246 54.816 -0.570 RESID 146 (D): CB 41.036 41.036 39.964 1.072 RESID 146 (D): H 8.347 8.347 8.265 0.082 RESID 147 (S): N 115.948 115.948 112.229 3.719 RESID 147 (S): HA 4.504 4.504 4.515 -0.011 RESID 147 (S): C 175.272 175.272 174.259 1.013 RESID 147 (S): CA 58.686 58.686 57.477 1.209 RESID 147 (S): CB 63.992 63.992 64.861 -0.869 RESID 147 (S): H 8.214 8.214 8.169 0.045 RESID 148 (G): N 111.053 111.053 109.922 1.131 RESID 148 (G): CA 45.548 45.548 45.809 -0.261 RESID 148 (G): H 8.471 8.471 8.177 0.294 N HA C CA CB H RESID 3 (S): 2.310 -0.135 0.548 0.249 -1.579 0.418 RESID 4 (T): -1.741 0.144 -0.929 -2.337 0.534 -0.252 RESID 5 (K): 1.372 0.058 ----- 0.928 0.834 0.321 RESID 6 (K): ----- -0.191 1.183 0.498 0.625 ----- RESID 7 (L): 0.415 0.207 0.319 1.103 -2.068 0.220 RESID 8 (H): -0.467 0.106 -0.505 0.215 1.324 0.711 RESID 9 (K): -1.837 -0.189 0.484 0.357 0.563 -0.269 RESID 10 (E): 0.014 0.109 ----- 0.135 -0.454 0.184 RESID 11 (P): ----- 0.025 0.010 0.624 0.796 ----- RESID 12 (A): -6.737 -0.552 -0.106 1.665 1.435 -0.998 RESID 13 (T): -5.835 0.028 0.417 -0.540 -0.714 -0.420 RESID 14 (L): -3.564 -0.081 ----- 0.839 1.184 0.295 RESID 15 (I): -2.086 0.017 0.368 1.324 -0.869 -0.517 RESID 16 (K): -4.480 -0.001 -0.290 0.510 -0.457 -0.075 RESID 17 (A): 0.295 0.159 -0.559 -0.453 -0.946 0.797 RESID 18 (I): 1.208 -0.006 -1.672 0.642 -0.232 -0.604 RESID 19 (D): 3.466 -0.238 0.299 0.123 -3.459 0.074 RESID 20 (G): -5.697 ----- -1.133 1.445 ----- 0.682 RESID 21 (D): -16.584 0.162 0.357 -1.709 0.011 -0.178 RESID 22 (T): 3.206 0.749 1.413 -0.145 0.387 -0.264 RESID 23 (V): -4.032 0.151 -2.162 -0.756 0.970 -0.286 RESID 24 (K): -0.272 0.280 -0.561 -0.198 1.594 0.314 RESID 25 (L): 2.019 -0.089 -1.277 0.254 -0.370 -0.114 RESID 26 (M): 0.117 -0.071 0.650 -0.615 -2.046 0.390 RESID 27 (Y): 1.182 0.103 -1.132 -0.419 0.327 -0.376 RESID 28 (K): -2.877 -0.088 1.259 0.008 -1.948 0.040 RESID 29 (G): -0.388 ----- -0.547 0.604 ----- 0.010 RESID 30 (Q): -0.116 0.271 ----- 0.042 0.349 -0.414 RESID 31 (P): ----- 0.170 1.456 -0.412 -0.330 ----- RESID 32 (M): 0.838 -0.157 0.069 1.036 -0.574 0.264 RESID 33 (T): 0.883 -0.077 -1.319 1.217 0.022 0.335 RESID 34 (F): -2.922 0.436 -1.050 -1.821 2.452 -0.172 RESID 35 (R): 2.665 0.619 0.347 -1.585 -1.072 0.344 RESID 36 (L): -4.380 0.089 ----- 0.979 0.612 -0.537 RESID 37 (L): -1.869 -0.062 -1.929 -0.555 2.401 0.124 RESID 38 (L): -6.158 0.080 -0.972 1.334 0.808 -0.218 RESID 39 (V): -10.255 0.668 0.343 -2.888 -0.486 -0.337 RESID 40 (D): -4.628 0.080 1.281 1.461 0.244 -0.321 RESID 41 (T): -1.037 -0.268 ----- -0.040 -0.703 0.124 RESID 42 (P): ----- -0.109 ----- 1.154 -0.450 ----- RESID 43 (E): 2.498 0.083 0.710 1.069 1.200 -0.110 RESID 44 (T): -1.020 -0.086 0.741 0.933 1.761 -0.020 RESID 45 (K): -0.861 0.277 -0.257 1.765 -1.016 0.387 RESID 46 (H): 4.132 -0.154 ----- 0.088 4.595 -0.149 RESID 47 (P): ----- 0.015 ----- 0.642 2.327 ----- RESID 48 (K): -2.151 -0.010 1.366 1.673 0.786 0.674 RESID 49 (K): -3.600 0.160 0.071 0.487 0.487 0.297 RESID 50 (G): -3.428 ----- -0.568 0.672 ----- 0.032 RESID 51 (V): 5.090 0.639 ----- -2.032 2.223 -0.292 RESID 52 (E): 2.041 -0.338 ----- 1.644 -0.279 0.872 RESID 53 (K): ----- -0.133 ----- 0.500 1.552 ----- RESID 54 (Y): ----- -0.070 -1.276 1.667 1.111 ----- RESID 55 (G): 1.670 ----- ----- 2.649 ----- 0.032 RESID 56 (P): ----- 0.101 ----- 0.119 0.231 ----- RESID 57 (E): ----- 0.059 1.013 -0.021 0.623 ----- RESID 58 (A): 1.890 0.196 -0.796 0.355 0.028 1.183 RESID 59 (S): -2.820 -0.391 -2.249 0.272 -0.223 -0.173 RESID 60 (A): -0.659 -0.130 -0.293 0.360 0.081 0.286 RESID 61 (F): 1.476 -0.191 1.103 -0.294 0.321 -0.498 RESID 62 (T): 3.107 -0.348 -2.045 -0.430 -0.114 -0.001 RESID 63 (K): -1.571 -0.315 -4.660 0.452 0.661 -0.628 RESID 64 (K): -2.879 -0.051 -0.089 0.572 0.674 -0.039 RESID 65 (M): -2.945 -0.245 0.423 0.475 -0.526 -0.439 RESID 66 (V): -6.427 0.504 0.240 -1.147 0.103 -0.078 RESID 67 (E): 2.507 -0.125 0.184 0.592 -0.928 0.359 RESID 68 (N): -1.931 0.058 -0.387 0.047 0.164 -0.709 RESID 69 (A): -1.245 0.300 0.841 -0.868 0.292 -1.062 RESID 70 (K): 2.191 0.193 1.302 0.619 -0.918 1.427 RESID 71 (K): 0.112 0.245 0.537 -0.123 2.943 0.936 RESID 72 (I): 0.382 0.155 0.678 -1.742 -1.098 0.113 RESID 73 (E): -4.616 -0.164 -0.348 -0.500 2.308 -0.339 RESID 74 (V): 1.782 -0.528 0.280 0.112 -0.937 0.430 RESID 75 (E): 3.269 -0.120 0.012 -0.256 2.634 -0.302 RESID 76 (F): 0.041 0.218 -0.414 -0.976 0.486 0.407 RESID 77 (D): 0.423 0.456 0.837 -1.677 0.411 0.683 RESID 78 (K): -0.273 -0.181 0.709 1.520 1.728 1.751 RESID 79 (G): 3.297 ----- -0.233 -0.847 ----- -0.481 RESID 80 (Q): 7.381 -0.128 ----- 2.120 -1.462 0.353 RESID 81 (R): 5.998 -0.432 0.694 2.548 0.113 0.297 RESID 82 (T): -3.262 0.172 1.563 -2.202 0.565 -0.187 RESID 83 (D): -4.463 -0.360 0.797 -1.371 -0.615 -0.594 RESID 84 (K): -5.007 0.203 -0.470 -1.241 -0.508 -0.537 RESID 85 (Y): 2.230 0.079 0.947 -0.582 -0.234 0.069 RESID 86 (G): -0.175 ----- 0.529 0.073 ----- -0.025 RESID 87 (R): 2.522 -0.116 ----- 1.163 -0.687 0.776 RESID 88 (G): -0.552 ----- -1.019 0.694 ----- 0.083 RESID 89 (L): -3.644 0.534 0.254 -1.060 0.904 -0.152 RESID 90 (A): -7.826 0.519 ----- -0.741 2.678 -0.006 RESID 91 (Y): 4.226 -0.049 ----- -1.260 -2.621 0.353 RESID 92 (I): 0.195 0.144 ----- -0.767 -2.275 -1.437 RESID 93 (Y): -2.297 -0.154 -0.096 0.681 0.230 0.101 RESID 94 (A): -0.392 -0.139 -1.290 -0.261 0.395 0.150 RESID 95 (D): 2.824 0.187 -0.328 1.270 -0.995 0.182 RESID 96 (G): -0.046 ----- -0.375 0.321 ----- 1.159 RESID 97 (K): -0.403 0.128 -0.003 -0.906 -0.482 -0.164 RESID 98 (M): 1.545 -0.294 0.460 0.676 2.269 0.579 RESID 99 (V): 7.230 0.033 -0.295 -0.378 0.950 1.138 RESID 100 (N): -9.905 -0.188 -2.685 -0.926 -2.777 1.875 RESID 101 (E): -7.765 -0.198 -1.871 -0.534 1.607 -1.979 RESID 102 (A): 0.520 0.211 -0.209 -0.069 -0.324 -0.465 RESID 103 (L): -2.262 -0.579 -0.188 0.264 3.660 -0.152 RESID 104 (V): -2.101 -0.129 2.990 0.938 0.258 -1.583 RESID 105 (R): 3.465 -0.329 -1.744 0.092 -1.445 1.150 RESID 106 (Q): -4.895 0.126 -0.393 -1.667 -0.477 -0.765 RESID 107 (G): 1.357 ----- -1.872 1.149 ----- 0.085 RESID 108 (L): -3.652 -0.179 -1.787 0.017 2.301 -0.487 RESID 109 (A): -6.096 -0.673 -0.304 -0.537 1.926 -0.049 RESID 110 (K): 0.886 0.188 0.453 0.107 -0.392 -0.318 RESID 111 (V): -0.999 0.189 1.312 0.916 -1.152 0.094 RESID 112 (A): -0.632 -0.138 -0.053 0.250 0.118 -0.695 RESID 113 (Y): 2.958 -0.034 -0.649 0.111 -1.534 0.352 RESID 114 (V): -0.557 0.178 ----- -0.495 1.160 -0.833 RESID 115 (Y): 8.519 0.292 1.423 0.725 -2.463 0.881 RESID 116 (K): 1.520 -0.225 ----- 0.002 -0.122 -0.070 RESID 117 (G): -4.381 ----- -0.085 0.275 ----- 0.096 RESID 118 (N): -4.765 0.012 -0.283 -1.563 0.558 -0.301 RESID 119 (N): -1.442 -0.091 2.030 -1.550 -0.635 -0.532 RESID 120 (T): 6.236 -0.210 2.710 1.920 -2.132 2.312 RESID 121 (H): -6.077 0.218 -0.603 -1.545 -0.854 -1.542 RESID 122 (E): -1.893 -0.234 -0.391 1.208 0.152 -0.831 RESID 123 (Q): 0.056 -0.070 0.528 1.173 -0.117 0.366 RESID 124 (L): 0.372 -0.060 1.057 0.583 0.389 0.291 RESID 125 (L): 0.788 0.165 -0.063 -0.327 -0.679 -0.443 RESID 126 (R): 0.524 0.084 1.462 0.708 -0.297 0.286 RESID 127 (K): 1.621 0.105 ----- 1.069 -0.044 -0.050 RESID 128 (A): 1.365 0.236 ----- -0.173 -0.514 -0.782 RESID 129 (E): 0.087 -0.266 -1.115 -0.282 1.531 -0.135 RESID 130 (A): -1.631 0.114 1.423 -0.219 -0.080 -0.318 RESID 131 (Q): -0.868 0.064 -0.445 0.051 -0.357 -0.662 RESID 132 (A): 1.365 -0.122 0.174 0.853 0.015 -0.169 RESID 133 (K): -1.133 -0.115 2.147 0.607 0.244 0.357 RESID 134 (K): 6.202 -0.097 0.243 1.253 -0.062 -0.043 RESID 135 (E): -3.265 -0.177 -2.018 -0.552 -0.305 -0.257 RESID 136 (K): 0.898 -0.531 -0.170 -0.219 -1.160 -0.267 RESID 137 (L): -3.594 -0.416 1.148 0.702 1.000 -0.752 RESID 138 (N): -3.159 -0.028 -0.292 0.042 1.825 0.071 RESID 139 (I): 8.397 0.060 -1.557 1.744 0.315 1.122 RESID 140 (W): 2.058 0.285 -1.120 -1.841 -0.016 -0.186 RESID 141 (S): 2.302 -0.241 0.389 0.060 0.893 0.659 RESID 142 (E): 0.978 0.079 0.545 0.595 -0.741 0.587 RESID 143 (D): 0.960 0.052 0.120 0.375 0.546 -0.376 RESID 144 (N): -3.118 -0.055 0.620 0.116 -0.845 0.415 RESID 145 (A): 1.245 -0.197 1.205 1.001 -1.224 0.473 RESID 146 (D): -0.839 0.263 0.785 -0.570 1.072 0.082 RESID 147 (S): 3.719 -0.011 1.013 1.209 -0.869 0.045 RESID 148 (G): 1.131 ----- ----- -0.261 ----- 0.294 DATA CS_STAT_INFO N RMS: 3.734 ppm Count: 137 Average Difference: 0.569 +/- 3.704 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 158 Average Difference: -0.021 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.124 ppm Count: 123 Average Difference: 0.023 +/- 1.128 ppm DATA CS_STAT_INFO CA RMS: 1.017 ppm Count: 147 Average Difference: -0.120 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 136 Average Difference: -0.140 +/- 1.289 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 137 Average Difference: -0.021 +/- 0.629 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.482 4.482 4.369 0.113 RESID 2 (T): C 174.407 174.407 175.563 -1.156 RESID 2 (T): CA 62.030 62.030 63.000 -0.970 RESID 2 (T): CB 69.882 69.882 69.219 0.663 RESID 3 (S): N 118.622 118.622 117.131 1.491 RESID 3 (S): HA 4.640 4.640 4.817 -0.177 RESID 3 (S): C 174.835 174.835 174.037 0.798 RESID 3 (S): CA 58.043 58.043 57.334 0.709 RESID 3 (S): CB 63.970 63.970 64.665 -0.695 RESID 3 (S): H 8.500 8.500 7.900 0.600 RESID 4 (T): N 116.700 116.700 115.816 0.884 RESID 4 (T): HA 4.423 4.423 4.272 0.151 RESID 4 (T): C 174.484 174.484 173.226 1.258 RESID 4 (T): CA 61.829 61.829 63.032 -1.202 RESID 4 (T): CB 69.667 69.667 68.552 1.115 RESID 4 (T): H 8.289 8.289 8.560 -0.271 RESID 5 (K): N 123.916 123.916 118.799 5.117 RESID 5 (K): HA 4.417 4.417 4.478 -0.061 RESID 5 (K): CA 56.301 56.301 55.133 1.168 RESID 5 (K): CB 33.006 33.006 34.030 -1.024 RESID 5 (K): H 8.328 8.328 7.233 1.095 RESID 6 (K): HA 4.411 4.411 4.618 -0.207 RESID 6 (K): C 176.372 176.372 174.568 1.804 RESID 6 (K): CA 56.009 56.009 56.388 -0.379 RESID 6 (K): CB 33.465 33.465 33.299 0.166 RESID 7 (L): N 122.350 122.350 124.298 -1.948 RESID 7 (L): HA 4.590 4.590 4.791 -0.201 RESID 7 (L): C 176.841 176.841 175.825 1.016 RESID 7 (L): CA 54.618 54.618 53.539 1.079 RESID 7 (L): CB 41.585 41.585 46.442 -4.857 RESID 7 (L): H 8.361 8.361 8.657 -0.296 RESID 8 (H): N 118.230 118.230 118.038 0.192 RESID 8 (H): HA 5.049 5.049 4.973 0.076 RESID 8 (H): C 173.507 173.507 174.324 -0.817 RESID 8 (H): CA 54.914 54.914 54.242 0.672 RESID 8 (H): CB 31.022 31.022 30.390 0.632 RESID 8 (H): H 8.898 8.898 8.812 0.086 RESID 9 (K): N 124.021 124.021 127.379 -3.358 RESID 9 (K): HA 4.833 4.833 4.792 0.041 RESID 9 (K): C 176.474 176.474 176.265 0.209 RESID 9 (K): CA 56.061 56.061 56.313 -0.252 RESID 9 (K): CB 34.632 34.632 33.233 1.399 RESID 9 (K): H 8.525 8.525 8.780 -0.255 RESID 10 (E): N 122.999 122.999 124.727 -1.728 RESID 10 (E): HA 5.096 5.096 4.932 0.164 RESID 10 (E): CA 53.325 53.325 53.433 -0.108 RESID 10 (E): CB 33.120 33.120 33.800 -0.680 RESID 10 (E): H 9.418 9.418 9.171 0.247 RESID 11 (P): HA 4.962 4.962 4.701 0.261 RESID 11 (P): C 175.482 175.482 175.322 0.160 RESID 11 (P): CA 63.174 63.174 62.632 0.542 RESID 11 (P): CB 33.036 33.036 32.368 0.668 RESID 12 (A): N 119.908 119.908 125.378 -5.470 RESID 12 (A): HA 5.054 5.054 5.602 -0.548 RESID 12 (A): C 175.561 175.561 175.673 -0.112 RESID 12 (A): CA 51.587 51.587 50.076 1.511 RESID 12 (A): CB 24.660 24.660 23.224 1.436 RESID 12 (A): H 8.125 8.125 9.139 -1.014 RESID 13 (T): N 109.028 109.028 115.159 -6.131 RESID 13 (T): HA 4.752 4.752 4.712 0.040 RESID 13 (T): C 174.132 174.132 173.636 0.496 RESID 13 (T): CA 60.511 60.511 61.044 -0.533 RESID 13 (T): CB 71.499 71.499 72.074 -0.575 RESID 13 (T): H 8.109 8.109 8.587 -0.478 RESID 14 (L): N 125.279 125.279 129.213 -3.934 RESID 14 (L): HA 4.175 4.175 4.252 -0.077 RESID 14 (L): CA 56.759 56.759 55.845 0.914 RESID 14 (L): CB 43.000 43.000 41.649 1.351 RESID 14 (L): H 9.200 9.200 8.923 0.277 RESID 15 (I): N 125.098 125.098 127.230 -2.132 RESID 15 (I): HA 4.279 4.279 4.227 0.052 RESID 15 (I): C 175.938 175.938 175.722 0.216 RESID 15 (I): CA 64.070 64.070 62.799 1.271 RESID 15 (I): CB 38.936 38.936 39.628 -0.692 RESID 15 (I): H 8.455 8.455 8.947 -0.492 RESID 16 (K): N 114.598 114.598 118.072 -3.474 RESID 16 (K): HA 4.484 4.484 4.569 -0.085 RESID 16 (K): C 174.173 174.173 173.755 0.418 RESID 16 (K): CA 56.453 56.453 55.670 0.783 RESID 16 (K): CB 35.764 35.764 36.034 -0.270 RESID 16 (K): H 8.113 8.113 8.180 -0.067 RESID 17 (A): N 129.739 129.739 126.638 3.101 RESID 17 (A): HA 4.514 4.514 4.506 0.008 RESID 17 (A): C 175.715 175.715 176.135 -0.420 RESID 17 (A): CA 52.382 52.382 51.583 0.799 RESID 17 (A): CB 18.396 18.396 19.898 -1.502 RESID 17 (A): H 9.518 9.518 8.698 0.820 RESID 18 (I): N 123.773 123.773 121.857 1.916 RESID 18 (I): HA 4.142 4.142 4.335 -0.193 RESID 18 (I): C 175.319 175.319 177.015 -1.696 RESID 18 (I): CA 63.271 63.271 63.214 0.057 RESID 18 (I): CB 38.304 38.304 39.479 -1.175 RESID 18 (I): H 8.068 8.068 8.592 -0.524 RESID 19 (D): N 119.123 119.123 116.719 2.404 RESID 19 (D): HA 4.694 4.694 4.884 -0.190 RESID 19 (D): C 176.994 176.994 176.650 0.344 RESID 19 (D): CA 53.808 53.808 53.889 -0.082 RESID 19 (D): CB 39.792 39.792 43.477 -3.685 RESID 19 (D): H 8.355 8.355 8.274 0.081 RESID 20 (G): N 104.035 104.035 110.058 -6.023 RESID 20 (G): C 173.282 173.282 174.066 -0.784 RESID 20 (G): CA 47.507 47.507 45.749 1.758 RESID 20 (G): H 8.663 8.663 7.847 0.816 RESID 21 (D): N 110.701 110.701 126.281 -15.580 RESID 21 (D): HA 4.992 4.992 4.664 0.328 RESID 21 (D): C 174.957 174.957 174.584 0.373 RESID 21 (D): CA 51.485 51.485 53.913 -2.428 RESID 21 (D): CB 39.655 39.655 39.040 0.615 RESID 21 (D): H 7.874 7.874 8.105 -0.231 RESID 22 (T): N 115.354 115.354 116.172 -0.818 RESID 22 (T): HA 5.674 5.674 4.802 0.872 RESID 22 (T): C 174.220 174.220 172.756 1.464 RESID 22 (T): CA 61.689 61.689 62.200 -0.511 RESID 22 (T): CB 70.238 70.238 70.445 -0.207 RESID 22 (T): H 7.612 7.612 8.149 -0.537 RESID 23 (V): N 119.549 119.549 122.835 -3.286 RESID 23 (V): HA 4.677 4.677 4.574 0.103 RESID 23 (V): C 172.225 172.225 174.187 -1.962 RESID 23 (V): CA 60.054 60.054 60.373 -0.319 RESID 23 (V): CB 36.323 36.323 35.520 0.803 RESID 23 (V): H 9.062 9.062 9.325 -0.263 RESID 24 (K): N 127.206 127.206 122.288 4.918 RESID 24 (K): HA 5.466 5.466 5.382 0.084 RESID 24 (K): C 175.280 175.280 175.387 -0.107 RESID 24 (K): CA 55.910 55.910 55.407 0.503 RESID 24 (K): CB 34.644 34.644 34.888 -0.244 RESID 24 (K): H 9.493 9.493 9.121 0.372 RESID 25 (L): N 127.186 127.186 124.482 2.704 RESID 25 (L): HA 5.264 5.264 5.344 -0.080 RESID 25 (L): C 174.627 174.627 175.510 -0.883 RESID 25 (L): CA 53.127 53.127 52.897 0.230 RESID 25 (L): CB 45.613 45.613 46.256 -0.643 RESID 25 (L): H 9.437 9.437 9.616 -0.179 RESID 26 (M): N 122.117 122.117 121.484 0.633 RESID 26 (M): HA 4.902 4.902 4.947 -0.045 RESID 26 (M): C 175.255 175.255 174.494 0.761 RESID 26 (M): CA 54.677 54.677 54.912 -0.235 RESID 26 (M): CB 31.535 31.535 33.735 -2.200 RESID 26 (M): H 9.588 9.588 9.170 0.418 RESID 27 (Y): N 129.782 129.782 128.906 0.876 RESID 27 (Y): HA 5.092 5.092 4.998 0.094 RESID 27 (Y): C 173.942 173.942 175.199 -1.257 RESID 27 (Y): CA 56.815 56.815 56.747 0.068 RESID 27 (Y): CB 41.879 41.879 40.896 0.983 RESID 27 (Y): H 9.119 9.119 9.581 -0.462 RESID 28 (K): N 127.348 127.348 129.763 -2.415 RESID 28 (K): HA 3.635 3.635 3.755 -0.120 RESID 28 (K): C 177.023 177.023 175.758 1.265 RESID 28 (K): CA 57.440 57.440 57.231 0.209 RESID 28 (K): CB 29.652 29.652 31.160 -1.508 RESID 28 (K): H 9.333 9.333 9.444 -0.111 RESID 29 (G): N 102.375 102.375 102.416 -0.041 RESID 29 (G): C 173.798 173.798 174.337 -0.539 RESID 29 (G): CA 45.520 45.520 44.818 0.702 RESID 29 (G): H 8.458 8.458 8.440 0.018 RESID 30 (Q): N 118.999 118.999 119.426 -0.427 RESID 30 (Q): HA 5.084 5.084 4.833 0.251 RESID 30 (Q): CA 52.423 52.423 52.411 0.012 RESID 30 (Q): CB 31.475 31.475 31.101 0.374 RESID 30 (Q): H 7.855 7.855 8.219 -0.364 RESID 31 (P): HA 4.918 4.918 5.050 -0.132 RESID 31 (P): C 177.349 177.349 176.057 1.292 RESID 31 (P): CA 62.618 62.618 62.640 -0.022 RESID 31 (P): CB 31.903 31.903 32.631 -0.728 RESID 32 (M): N 125.934 125.934 123.905 2.029 RESID 32 (M): HA 4.695 4.695 4.867 -0.172 RESID 32 (M): C 174.400 174.400 174.471 -0.071 RESID 32 (M): CA 55.951 55.951 55.138 0.813 RESID 32 (M): CB 37.053 37.053 37.694 -0.641 RESID 32 (M): H 9.616 9.616 9.393 0.223 RESID 33 (T): N 123.785 123.785 122.822 0.963 RESID 33 (T): HA 4.608 4.608 4.846 -0.238 RESID 33 (T): C 172.988 172.988 174.312 -1.324 RESID 33 (T): CA 63.782 63.782 62.864 0.918 RESID 33 (T): CB 68.472 68.472 68.426 0.046 RESID 33 (T): H 8.964 8.964 8.558 0.406 RESID 34 (F): N 125.608 125.608 127.879 -2.271 RESID 34 (F): HA 5.065 5.065 4.748 0.317 RESID 34 (F): C 173.983 173.983 174.964 -0.981 RESID 34 (F): CA 57.259 57.259 58.100 -0.841 RESID 34 (F): CB 42.491 42.491 40.723 1.768 RESID 34 (F): H 9.592 9.592 9.374 0.218 RESID 35 (R): N 122.822 122.822 120.674 2.148 RESID 35 (R): HA 5.309 5.309 4.747 0.562 RESID 35 (R): C 175.314 175.314 174.650 0.664 RESID 35 (R): CA 52.407 52.407 53.984 -1.577 RESID 35 (R): CB 32.713 32.713 34.378 -1.665 RESID 35 (R): H 9.564 9.564 9.191 0.373 RESID 36 (L): N 122.916 122.916 126.094 -3.178 RESID 36 (L): HA 4.430 4.430 4.297 0.133 RESID 36 (L): CA 55.448 55.448 54.573 0.875 RESID 36 (L): CB 41.818 41.818 41.272 0.546 RESID 36 (L): H 8.405 8.405 9.056 -0.651 RESID 37 (L): N 124.886 124.886 127.172 -2.286 RESID 37 (L): HA 4.003 4.003 4.017 -0.014 RESID 37 (L): C 175.160 175.160 177.112 -1.952 RESID 37 (L): CA 55.710 55.710 56.140 -0.430 RESID 37 (L): CB 44.493 44.493 42.165 2.328 RESID 37 (L): H 7.790 7.790 7.535 0.255 RESID 38 (L): N 112.478 112.478 119.454 -6.976 RESID 38 (L): HA 4.207 4.207 4.114 0.093 RESID 38 (L): C 174.912 174.912 175.813 -0.901 RESID 38 (L): CA 57.024 57.024 55.520 1.504 RESID 38 (L): CB 40.696 40.696 39.683 1.013 RESID 38 (L): H 8.427 8.427 8.636 -0.209 RESID 39 (V): N 109.163 109.163 119.492 -10.329 RESID 39 (V): HA 5.233 5.233 4.681 0.552 RESID 39 (V): C 174.471 174.471 173.803 0.668 RESID 39 (V): CA 59.038 59.038 61.430 -2.392 RESID 39 (V): CB 35.158 35.158 35.965 -0.807 RESID 39 (V): H 7.051 7.051 7.416 -0.365 RESID 40 (D): N 123.141 123.141 124.857 -1.716 RESID 40 (D): HA 5.102 5.102 5.002 0.100 RESID 40 (D): C 176.364 176.364 175.461 0.903 RESID 40 (D): CA 53.329 53.329 52.178 1.151 RESID 40 (D): CB 43.165 43.165 43.031 0.134 RESID 40 (D): H 8.909 8.909 8.955 -0.046 RESID 41 (T): N 117.323 117.323 117.855 -0.532 RESID 41 (T): HA 4.826 4.826 5.241 -0.415 RESID 41 (T): CA 58.999 58.999 58.967 0.032 RESID 41 (T): CB 68.107 68.107 69.076 -0.969 RESID 41 (T): H 8.137 8.137 8.106 0.031 RESID 42 (P): HA 4.463 4.463 4.522 -0.059 RESID 42 (P): CA 63.196 63.196 62.366 0.830 RESID 42 (P): CB 32.162 32.162 32.437 -0.275 RESID 43 (E): N 121.674 121.674 119.114 2.560 RESID 43 (E): HA 4.426 4.426 4.553 -0.127 RESID 43 (E): C 176.472 176.472 176.728 -0.256 RESID 43 (E): CA 56.377 56.377 55.632 0.745 RESID 43 (E): CB 31.043 31.043 31.023 0.019 RESID 43 (E): H 8.511 8.511 8.661 -0.150 RESID 44 (T): N 113.782 113.782 116.543 -2.761 RESID 44 (T): HA 4.368 4.368 4.463 -0.095 RESID 44 (T): C 174.776 174.776 173.740 1.036 RESID 44 (T): CA 62.354 62.354 62.369 -0.015 RESID 44 (T): CB 69.528 69.528 68.462 1.066 RESID 44 (T): H 8.400 8.400 8.554 -0.154 RESID 45 (K): N 122.757 122.757 119.655 3.102 RESID 45 (K): HA 4.407 4.407 4.461 -0.054 RESID 45 (K): C 176.159 176.159 173.865 2.294 RESID 45 (K): CA 56.301 56.301 55.462 0.839 RESID 45 (K): CB 32.948 32.948 33.529 -0.581 RESID 45 (K): H 8.266 8.266 7.635 0.631 RESID 46 (H): N 122.430 122.430 115.985 6.445 RESID 46 (H): HA 4.435 4.435 4.955 -0.520 RESID 46 (H): CA 56.026 56.026 54.409 1.617 RESID 46 (H): CB 33.392 33.392 29.471 3.921 RESID 46 (H): H 8.228 8.228 8.444 -0.216 RESID 47 (P): HA 4.391 4.391 4.270 0.121 RESID 47 (P): CA 63.892 63.892 64.393 -0.501 RESID 47 (P): CB 32.037 32.037 32.400 -0.363 RESID 48 (K): N 120.187 120.187 114.815 5.372 RESID 48 (K): HA 4.417 4.417 4.460 -0.043 RESID 48 (K): C 176.783 176.783 175.744 1.039 RESID 48 (K): CA 56.710 56.710 56.467 0.243 RESID 48 (K): CB 33.343 33.343 33.501 -0.158 RESID 48 (K): H 8.649 8.649 8.123 0.526 RESID 49 (K): N 120.562 120.562 120.061 0.501 RESID 49 (K): HA 4.322 4.322 4.571 -0.249 RESID 49 (K): C 176.543 176.543 176.181 0.362 RESID 49 (K): CA 56.758 56.758 55.322 1.436 RESID 49 (K): CB 33.024 33.024 34.030 -1.006 RESID 49 (K): H 8.433 8.433 7.874 0.559 RESID 50 (G): N 110.519 110.519 107.810 2.709 RESID 50 (G): C 173.447 173.447 174.084 -0.637 RESID 50 (G): CA 45.611 45.611 44.593 1.018 RESID 50 (G): H 8.484 8.484 8.594 -0.110 RESID 51 (V): N 118.969 118.969 124.273 -5.304 RESID 51 (V): HA 4.219 4.219 4.271 -0.052 RESID 51 (V): CA 62.334 62.334 61.235 1.099 RESID 51 (V): CB 32.642 32.642 30.224 2.418 RESID 51 (V): H 7.978 7.978 8.399 -0.421 RESID 52 (E): N 124.443 124.443 124.569 -0.126 RESID 52 (E): HA 4.312 4.312 4.058 0.254 RESID 52 (E): CA 56.608 56.608 58.838 -2.230 RESID 52 (E): CB 30.119 30.119 29.551 0.568 RESID 52 (E): H 8.586 8.586 7.829 0.757 RESID 53 (K): HA 4.036 4.036 4.684 -0.648 RESID 53 (K): CA 58.086 58.086 54.889 3.197 RESID 53 (K): CB 32.539 32.539 32.308 0.231 RESID 54 (Y): HA 4.463 4.463 4.651 -0.188 RESID 54 (Y): C 176.377 176.377 176.646 -0.269 RESID 54 (Y): CA 61.025 61.025 58.494 2.531 RESID 54 (Y): CB 36.993 36.993 39.421 -2.428 RESID 55 (G): N 109.310 109.310 109.364 -0.054 RESID 55 (G): CA 48.664 48.664 46.931 1.733 RESID 55 (G): H 8.707 8.707 7.972 0.735 RESID 56 (P): HA 4.387 4.387 4.298 0.089 RESID 56 (P): CA 65.114 65.114 65.018 0.096 RESID 56 (P): CB 31.784 31.784 31.377 0.407 RESID 57 (E): HA 4.196 4.196 4.186 0.010 RESID 57 (E): C 179.340 179.340 177.884 1.456 RESID 57 (E): CA 59.930 59.930 59.051 0.879 RESID 57 (E): CB 28.969 28.969 28.907 0.062 RESID 58 (A): N 124.556 124.556 122.286 2.270 RESID 58 (A): HA 4.220 4.220 4.001 0.219 RESID 58 (A): C 178.846 178.846 179.602 -0.756 RESID 58 (A): CA 55.841 55.841 55.548 0.293 RESID 58 (A): CB 18.220 18.220 18.210 0.010 RESID 58 (A): H 8.871 8.871 7.636 1.235 RESID 59 (S): N 111.761 111.761 114.828 -3.067 RESID 59 (S): HA 3.785 3.785 4.137 -0.352 RESID 59 (S): C 174.150 174.150 176.392 -2.242 RESID 59 (S): CA 61.932 61.932 62.455 -0.523 RESID 59 (S): CB 62.774 62.774 63.058 -0.284 RESID 59 (S): H 8.213 8.213 8.419 -0.206 RESID 60 (A): N 122.832 122.832 123.872 -1.040 RESID 60 (A): HA 4.103 4.103 4.122 -0.019 RESID 60 (A): C 179.191 179.191 179.606 -0.415 RESID 60 (A): CA 55.009 55.009 54.950 0.059 RESID 60 (A): CB 18.317 18.317 18.121 0.196 RESID 60 (A): H 8.210 8.210 7.782 0.428 RESID 61 (F): N 121.669 121.669 119.015 2.654 RESID 61 (F): HA 4.077 4.077 4.215 -0.138 RESID 61 (F): C 178.125 178.125 177.445 0.680 RESID 61 (F): CA 61.852 61.852 62.035 -0.183 RESID 61 (F): CB 39.877 39.877 39.489 0.388 RESID 61 (F): H 8.295 8.295 8.865 -0.570 RESID 62 (T): N 120.225 120.225 116.951 3.274 RESID 62 (T): HA 3.599 3.599 3.948 -0.349 RESID 62 (T): C 174.238 174.238 176.398 -2.160 RESID 62 (T): CA 67.533 67.533 67.495 0.038 RESID 62 (T): CB 68.254 68.254 68.806 -0.552 RESID 62 (T): H 8.681 8.681 8.609 0.072 RESID 63 (K): N 119.884 119.884 121.529 -1.645 RESID 63 (K): HA 3.605 3.605 4.033 -0.428 RESID 63 (K): C 173.665 173.665 178.771 -5.106 RESID 63 (K): CA 60.215 60.215 59.346 0.869 RESID 63 (K): CB 33.192 33.192 31.917 1.275 RESID 63 (K): H 7.858 7.858 8.552 -0.694 RESID 64 (K): N 117.227 117.227 120.547 -3.320 RESID 64 (K): HA 3.997 3.997 4.076 -0.079 RESID 64 (K): C 178.880 178.880 178.672 0.208 RESID 64 (K): CA 59.289 59.289 58.666 0.623 RESID 64 (K): CB 31.934 31.934 31.286 0.648 RESID 64 (K): H 7.942 7.942 8.034 -0.092 RESID 65 (M): N 116.143 116.143 119.564 -3.421 RESID 65 (M): HA 3.949 3.949 3.948 0.001 RESID 65 (M): C 179.224 179.224 178.502 0.722 RESID 65 (M): CA 59.703 59.703 59.547 0.156 RESID 65 (M): CB 32.393 32.393 32.570 -0.177 RESID 65 (M): H 7.732 7.732 8.297 -0.565 RESID 66 (V): N 107.852 107.852 115.684 -7.832 RESID 66 (V): HA 4.180 4.180 3.751 0.429 RESID 66 (V): C 177.615 177.615 177.395 0.220 RESID 66 (V): CA 64.193 64.193 65.894 -1.702 RESID 66 (V): CB 31.407 31.407 30.751 0.656 RESID 66 (V): H 8.213 8.213 8.415 -0.202 RESID 67 (E): N 120.866 120.866 118.290 2.576 RESID 67 (E): HA 3.992 3.992 4.110 -0.118 RESID 67 (E): C 178.043 178.043 177.934 0.109 RESID 67 (E): CA 59.161 59.161 58.547 0.614 RESID 67 (E): CB 29.211 29.211 30.155 -0.944 RESID 67 (E): H 8.733 8.733 8.270 0.463 RESID 68 (N): N 113.484 113.484 115.687 -2.203 RESID 68 (N): HA 4.724 4.724 4.650 0.074 RESID 68 (N): C 174.582 174.582 175.104 -0.522 RESID 68 (N): CA 53.285 53.285 53.777 -0.492 RESID 68 (N): CB 39.041 39.041 38.981 0.060 RESID 68 (N): H 7.391 7.391 8.106 -0.715 RESID 69 (A): N 121.224 121.224 122.345 -1.121 RESID 69 (A): HA 4.561 4.561 4.286 0.275 RESID 69 (A): C 177.905 177.905 177.514 0.391 RESID 69 (A): CA 51.384 51.384 52.383 -0.999 RESID 69 (A): CB 19.518 19.518 19.203 0.315 RESID 69 (A): H 6.741 6.741 7.950 -1.209 RESID 70 (K): N 125.468 125.468 123.062 2.406 RESID 70 (K): HA 4.425 4.425 4.192 0.233 RESID 70 (K): C 177.885 177.885 176.631 1.254 RESID 70 (K): CA 57.736 57.736 57.922 -0.186 RESID 70 (K): CB 32.103 32.103 33.005 -0.902 RESID 70 (K): H 10.156 10.156 8.610 1.546 RESID 71 (K): N 121.387 121.387 120.419 0.968 RESID 71 (K): HA 4.699 4.699 4.493 0.206 RESID 71 (K): C 174.843 174.843 174.574 0.269 RESID 71 (K): CA 55.486 55.486 55.045 0.441 RESID 71 (K): CB 35.422 35.422 32.541 2.881 RESID 71 (K): H 8.944 8.944 7.918 1.026 RESID 72 (I): N 128.915 128.915 127.408 1.507 RESID 72 (I): HA 5.313 5.313 4.830 0.483 RESID 72 (I): C 175.493 175.493 175.248 0.245 RESID 72 (I): CA 58.582 58.582 60.884 -2.302 RESID 72 (I): CB 38.374 38.374 38.232 0.142 RESID 72 (I): H 8.976 8.976 8.778 0.198 RESID 73 (E): N 123.163 123.163 127.740 -4.577 RESID 73 (E): HA 5.306 5.306 5.340 -0.034 RESID 73 (E): C 175.062 175.062 176.104 -1.042 RESID 73 (E): CA 53.777 53.777 54.858 -1.081 RESID 73 (E): CB 36.075 36.075 32.801 3.274 RESID 73 (E): H 8.806 8.806 9.060 -0.254 RESID 74 (V): N 117.264 117.264 113.904 3.360 RESID 74 (V): HA 4.718 4.718 5.255 -0.537 RESID 74 (V): C 174.391 174.391 174.120 0.271 RESID 74 (V): CA 59.644 59.644 59.003 0.641 RESID 74 (V): CB 34.785 34.785 35.822 -1.037 RESID 74 (V): H 9.590 9.590 9.148 0.442 RESID 75 (E): N 126.484 126.484 121.752 4.732 RESID 75 (E): HA 5.177 5.177 5.370 -0.193 RESID 75 (E): C 175.683 175.683 175.657 0.026 RESID 75 (E): CA 54.615 54.615 54.915 -0.300 RESID 75 (E): CB 35.765 35.765 33.703 2.062 RESID 75 (E): H 8.882 8.882 8.711 0.171 RESID 76 (F): N 126.660 126.660 126.486 0.174 RESID 76 (F): HA 4.800 4.800 4.689 0.111 RESID 76 (F): C 175.457 175.457 175.364 0.093 RESID 76 (F): CA 59.519 59.519 59.867 -0.348 RESID 76 (F): CB 40.069 40.069 39.816 0.253 RESID 76 (F): H 8.904 8.904 8.326 0.578 RESID 77 (D): N 123.426 123.426 123.247 0.179 RESID 77 (D): HA 5.321 5.321 4.990 0.331 RESID 77 (D): C 177.183 177.183 176.281 0.902 RESID 77 (D): CA 51.645 51.645 53.940 -2.295 RESID 77 (D): CB 43.610 43.610 43.820 -0.210 RESID 77 (D): H 9.452 9.452 8.993 0.459 RESID 78 (K): N 118.829 118.829 119.676 -0.847 RESID 78 (K): HA 4.396 4.396 4.610 -0.214 RESID 78 (K): C 177.349 177.349 176.533 0.816 RESID 78 (K): CA 57.229 57.229 56.057 1.172 RESID 78 (K): CB 33.329 33.329 31.791 1.538 RESID 78 (K): H 10.569 10.569 8.916 1.653 RESID 79 (G): N 111.632 111.632 108.850 2.782 RESID 79 (G): C 173.794 173.794 174.096 -0.302 RESID 79 (G): CA 44.804 44.804 45.760 -0.956 RESID 79 (G): H 8.216 8.216 8.744 -0.528 RESID 80 (Q): N 122.926 122.926 115.967 6.959 RESID 80 (Q): HA 4.252 4.252 4.441 -0.189 RESID 80 (Q): CA 57.123 57.123 54.635 2.488 RESID 80 (Q): CB 29.650 29.650 31.410 -1.760 RESID 80 (Q): H 8.337 8.337 8.198 0.139 RESID 81 (R): N 123.309 123.309 117.512 5.797 RESID 81 (R): HA 4.645 4.645 4.969 -0.324 RESID 81 (R): C 176.084 176.084 175.694 0.390 RESID 81 (R): CA 58.345 58.345 56.102 2.243 RESID 81 (R): CB 32.240 32.240 32.189 0.051 RESID 81 (R): H 8.713 8.713 8.434 0.279 RESID 82 (T): N 106.055 106.055 110.361 -4.306 RESID 82 (T): HA 5.592 5.592 5.525 0.067 RESID 82 (T): C 174.910 174.910 173.133 1.777 RESID 82 (T): CA 58.166 58.166 59.774 -1.608 RESID 82 (T): CB 72.469 72.469 72.037 0.432 RESID 82 (T): H 7.335 7.335 7.606 -0.271 RESID 83 (D): N 120.787 120.787 123.588 -2.801 RESID 83 (D): HA 4.640 4.640 5.222 -0.582 RESID 83 (D): C 178.627 178.627 175.566 3.061 RESID 83 (D): CA 51.933 51.933 51.777 0.156 RESID 83 (D): CB 41.885 41.885 43.949 -2.064 RESID 83 (D): H 8.655 8.655 8.816 -0.161 RESID 84 (K): N 116.701 116.701 119.099 -2.398 RESID 84 (K): HA 4.116 4.116 3.684 0.432 RESID 84 (K): C 176.494 176.494 176.502 -0.008 RESID 84 (K): CA 58.187 58.187 59.094 -0.907 RESID 84 (K): CB 31.678 31.678 31.148 0.530 RESID 84 (K): H 8.257 8.257 8.791 -0.534 RESID 85 (Y): N 118.715 118.715 119.425 -0.710 RESID 85 (Y): HA 4.656 4.656 4.687 -0.031 RESID 85 (Y): C 176.176 176.176 175.631 0.545 RESID 85 (Y): CA 56.990 56.990 57.788 -0.798 RESID 85 (Y): CB 38.101 38.101 39.179 -1.078 RESID 85 (Y): H 7.976 7.976 7.829 0.147 RESID 86 (G): N 108.266 108.266 108.307 -0.041 RESID 86 (G): C 174.574 174.574 174.274 0.300 RESID 86 (G): CA 45.403 45.403 44.850 0.553 RESID 86 (G): H 8.144 8.144 8.091 0.053 RESID 87 (R): N 121.307 121.307 118.994 2.313 RESID 87 (R): HA 4.464 4.464 4.759 -0.295 RESID 87 (R): CA 55.764 55.764 54.112 1.652 RESID 87 (R): CB 29.865 29.865 31.061 -1.196 RESID 87 (R): H 8.556 8.556 8.303 0.253 RESID 88 (G): N 108.424 108.424 107.897 0.527 RESID 88 (G): C 171.877 171.877 172.895 -1.018 RESID 88 (G): CA 45.183 45.183 44.083 1.100 RESID 88 (G): H 8.742 8.742 8.584 0.158 RESID 89 (L): N 125.655 125.655 129.182 -3.527 RESID 89 (L): HA 5.125 5.125 4.423 0.702 RESID 89 (L): C 174.896 174.896 174.725 0.171 RESID 89 (L): CA 52.929 52.929 54.487 -1.558 RESID 89 (L): CB 42.254 42.254 41.063 1.190 RESID 89 (L): H 8.375 8.375 8.399 -0.024 RESID 90 (A): N 120.586 120.586 128.504 -7.918 RESID 90 (A): HA 4.879 4.879 4.397 0.482 RESID 90 (A): CA 50.676 50.676 51.474 -0.798 RESID 90 (A): CB 24.088 24.088 21.073 3.015 RESID 90 (A): H 7.650 7.650 7.809 -0.159 RESID 91 (Y): N 122.541 122.541 118.044 4.497 RESID 91 (Y): HA 4.625 4.625 4.365 0.260 RESID 91 (Y): CA 57.220 57.220 59.030 -1.810 RESID 91 (Y): CB 37.680 37.680 40.309 -2.629 RESID 91 (Y): H 9.041 9.041 8.643 0.398 RESID 92 (I): N 122.322 122.322 122.029 0.293 RESID 92 (I): HA 4.982 4.982 4.734 0.248 RESID 92 (I): CA 58.673 58.673 59.570 -0.897 RESID 92 (I): CB 39.076 39.076 40.836 -1.760 RESID 92 (I): H 7.964 7.964 8.258 -0.294 RESID 93 (Y): N 126.246 126.246 128.770 -2.524 RESID 93 (Y): HA 5.128 5.128 5.170 -0.042 RESID 93 (Y): C 174.031 174.031 174.119 -0.088 RESID 93 (Y): CA 56.366 56.366 55.631 0.735 RESID 93 (Y): CB 41.485 41.485 41.003 0.482 RESID 93 (Y): H 9.580 9.580 9.347 0.233 RESID 94 (A): N 125.768 125.768 126.399 -0.631 RESID 94 (A): HA 5.014 5.014 4.655 0.359 RESID 94 (A): C 175.800 175.800 177.108 -1.308 RESID 94 (A): CA 49.864 49.864 50.293 -0.429 RESID 94 (A): CB 21.065 21.065 19.236 1.829 RESID 94 (A): H 9.331 9.331 9.296 0.035 RESID 95 (D): N 127.351 127.351 124.541 2.810 RESID 95 (D): HA 4.454 4.454 4.306 0.148 RESID 95 (D): C 176.241 176.241 176.385 -0.144 RESID 95 (D): CA 56.444 56.444 55.553 0.891 RESID 95 (D): CB 39.527 39.527 40.676 -1.149 RESID 95 (D): H 9.754 9.754 9.385 0.369 RESID 96 (G): N 103.093 103.093 103.488 -0.395 RESID 96 (G): C 173.943 173.943 174.174 -0.231 RESID 96 (G): CA 45.420 45.420 44.848 0.572 RESID 96 (G): H 9.375 9.375 8.067 1.308 RESID 97 (K): N 121.466 121.466 122.433 -0.967 RESID 97 (K): HA 4.656 4.656 4.414 0.242 RESID 97 (K): C 176.030 176.030 176.164 -0.134 RESID 97 (K): CA 54.308 54.308 55.924 -1.616 RESID 97 (K): CB 33.006 33.006 33.026 -0.020 RESID 97 (K): H 7.903 7.903 8.038 -0.135 RESID 98 (M): N 126.854 126.854 127.188 -0.334 RESID 98 (M): HA 3.904 3.904 4.588 -0.684 RESID 98 (M): C 177.607 177.607 177.086 0.521 RESID 98 (M): CA 56.169 56.169 56.428 -0.259 RESID 98 (M): CB 34.313 34.313 32.888 1.425 RESID 98 (M): H 9.388 9.388 9.100 0.288 RESID 99 (V): N 135.714 135.714 128.327 7.387 RESID 99 (V): HA 3.767 3.767 3.679 0.088 RESID 99 (V): C 177.330 177.330 177.665 -0.335 RESID 99 (V): CA 65.802 65.802 66.256 -0.454 RESID 99 (V): CB 32.399 32.399 31.715 0.684 RESID 99 (V): H 10.155 10.155 9.115 1.040 RESID 100 (N): N 108.650 108.650 118.101 -9.451 RESID 100 (N): HA 4.104 4.104 4.245 -0.141 RESID 100 (N): C 174.261 174.261 177.050 -2.789 RESID 100 (N): CA 56.866 56.866 56.970 -0.104 RESID 100 (N): CB 34.997 34.997 37.144 -2.147 RESID 100 (N): H 9.728 9.728 7.907 1.821 RESID 101 (E): N 113.125 113.125 121.568 -8.443 RESID 101 (E): HA 3.673 3.673 3.908 -0.235 RESID 101 (E): C 176.245 176.245 177.837 -1.592 RESID 101 (E): CA 59.006 59.006 59.525 -0.519 RESID 101 (E): CB 31.192 31.192 29.477 1.715 RESID 101 (E): H 6.161 6.161 8.265 -2.104 RESID 102 (A): N 122.433 122.433 121.467 0.966 RESID 102 (A): HA 4.197 4.197 4.076 0.121 RESID 102 (A): C 179.545 179.545 179.897 -0.352 RESID 102 (A): CA 55.275 55.275 55.031 0.244 RESID 102 (A): CB 18.324 18.324 18.583 -0.259 RESID 102 (A): H 7.894 7.894 8.352 -0.458 RESID 103 (L): N 116.682 116.682 119.608 -2.926 RESID 103 (L): HA 3.349 3.349 3.755 -0.406 RESID 103 (L): C 178.733 178.733 178.584 0.149 RESID 103 (L): CA 58.063 58.063 57.993 0.070 RESID 103 (L): CB 44.934 44.934 42.101 2.833 RESID 103 (L): H 8.192 8.192 8.210 -0.018 RESID 104 (V): N 116.622 116.622 119.182 -2.560 RESID 104 (V): HA 3.909 3.909 4.055 -0.146 RESID 104 (V): C 180.472 180.472 177.528 2.944 RESID 104 (V): CA 65.112 65.112 64.306 0.806 RESID 104 (V): CB 32.043 32.043 31.829 0.213 RESID 104 (V): H 6.893 6.893 8.435 -1.542 RESID 105 (R): N 122.916 122.916 118.908 4.008 RESID 105 (R): HA 4.223 4.223 4.489 -0.266 RESID 105 (R): C 175.960 175.960 177.544 -1.584 RESID 105 (R): CA 57.067 57.067 56.940 0.127 RESID 105 (R): CB 28.562 28.562 30.140 -1.578 RESID 105 (R): H 9.198 9.198 7.927 1.271 RESID 106 (Q): N 112.792 112.792 115.526 -2.734 RESID 106 (Q): HA 4.359 4.359 4.323 0.036 RESID 106 (Q): C 175.821 175.821 175.914 -0.093 RESID 106 (Q): CA 53.859 53.859 55.111 -1.252 RESID 106 (Q): CB 28.332 28.332 28.994 -0.662 RESID 106 (Q): H 7.259 7.259 7.811 -0.552 RESID 107 (G): N 107.032 107.032 106.537 0.495 RESID 107 (G): C 172.693 172.693 174.813 -2.120 RESID 107 (G): CA 46.492 46.492 45.967 0.525 RESID 107 (G): H 8.184 8.184 7.386 0.798 RESID 108 (L): N 115.000 115.000 118.208 -3.208 RESID 108 (L): HA 4.381 4.381 4.540 -0.159 RESID 108 (L): C 173.014 173.014 174.947 -1.933 RESID 108 (L): CA 53.389 53.389 53.299 0.090 RESID 108 (L): CB 43.274 43.274 41.076 2.198 RESID 108 (L): H 7.750 7.750 8.336 -0.586 RESID 109 (A): N 113.642 113.642 119.022 -5.380 RESID 109 (A): HA 4.442 4.442 5.174 -0.732 RESID 109 (A): C 174.879 174.879 176.087 -1.208 RESID 109 (A): CA 50.538 50.538 50.940 -0.402 RESID 109 (A): CB 24.271 24.271 22.286 1.985 RESID 109 (A): H 7.114 7.114 7.214 -0.100 RESID 110 (K): N 118.413 118.413 119.765 -1.352 RESID 110 (K): HA 5.136 5.136 4.891 0.245 RESID 110 (K): C 175.704 175.704 175.230 0.474 RESID 110 (K): CA 54.232 54.232 54.706 -0.474 RESID 110 (K): CB 35.382 35.382 35.891 -0.509 RESID 110 (K): H 8.187 8.187 8.731 -0.544 RESID 111 (V): N 122.160 122.160 123.373 -1.213 RESID 111 (V): HA 4.614 4.614 4.526 0.088 RESID 111 (V): C 176.573 176.573 175.464 1.109 RESID 111 (V): CA 63.109 63.109 61.392 1.717 RESID 111 (V): CB 31.406 31.406 31.464 -0.058 RESID 111 (V): H 9.031 9.031 8.936 0.095 RESID 112 (A): N 131.550 131.550 133.343 -1.793 RESID 112 (A): HA 4.476 4.476 4.483 -0.007 RESID 112 (A): C 175.102 175.102 175.651 -0.549 RESID 112 (A): CA 51.320 51.320 50.928 0.392 RESID 112 (A): CB 21.735 21.735 21.030 0.705 RESID 112 (A): H 7.809 7.809 8.194 -0.385 RESID 113 (Y): N 121.894 121.894 119.785 2.109 RESID 113 (Y): HA 4.651 4.651 4.653 -0.002 RESID 113 (Y): C 174.863 174.863 175.217 -0.354 RESID 113 (Y): CA 56.660 56.660 56.425 0.235 RESID 113 (Y): CB 37.563 37.563 39.037 -1.474 RESID 113 (Y): H 8.492 8.492 8.180 0.312 RESID 114 (V): N 123.672 123.672 124.363 -0.691 RESID 114 (V): HA 3.930 3.930 3.677 0.253 RESID 114 (V): CA 62.703 62.703 63.852 -1.149 RESID 114 (V): CB 33.495 33.495 32.081 1.414 RESID 114 (V): H 7.800 7.800 8.692 -0.892 RESID 115 (Y): N 123.223 123.223 114.694 8.529 RESID 115 (Y): HA 4.673 4.673 4.379 0.294 RESID 115 (Y): C 175.451 175.451 173.963 1.488 RESID 115 (Y): CA 56.944 56.944 56.316 0.628 RESID 115 (Y): CB 39.484 39.484 41.802 -2.318 RESID 115 (Y): H 8.378 8.378 7.523 0.855 RESID 116 (K): N 124.234 124.234 122.624 1.610 RESID 116 (K): HA 3.968 3.968 4.289 -0.321 RESID 116 (K): CA 57.835 57.835 56.835 1.000 RESID 116 (K): CB 31.949 31.949 31.257 0.692 RESID 116 (K): H 8.578 8.578 8.597 -0.019 RESID 117 (G): N 110.680 110.680 114.653 -3.973 RESID 117 (G): C 174.002 174.002 173.922 0.080 RESID 117 (G): CA 45.400 45.400 45.349 0.051 RESID 117 (G): H 8.603 8.603 8.415 0.188 RESID 118 (N): N 120.803 120.803 125.074 -4.271 RESID 118 (N): HA 5.258 5.258 5.247 0.011 RESID 118 (N): C 174.128 174.128 174.326 -0.198 RESID 118 (N): CA 51.406 51.406 53.043 -1.637 RESID 118 (N): CB 38.360 38.360 38.050 0.310 RESID 118 (N): H 8.020 8.020 8.151 -0.131 RESID 119 (N): N 116.575 116.575 118.922 -2.347 RESID 119 (N): HA 4.964 4.964 5.017 -0.053 RESID 119 (N): C 178.301 178.301 176.285 2.016 RESID 119 (N): CA 51.963 51.963 53.486 -1.523 RESID 119 (N): CB 39.192 39.192 39.950 -0.758 RESID 119 (N): H 7.791 7.791 8.309 -0.518 RESID 120 (T): N 123.638 123.638 119.148 4.490 RESID 120 (T): HA 3.881 3.881 4.114 -0.233 RESID 120 (T): C 177.331 177.331 175.669 1.662 RESID 120 (T): CA 69.069 69.069 67.017 2.052 RESID 120 (T): CB 66.798 66.798 68.707 -1.909 RESID 120 (T): H 10.486 10.486 8.222 2.264 RESID 121 (H): N 112.406 112.406 118.768 -6.362 RESID 121 (H): HA 5.501 5.501 5.362 0.139 RESID 121 (H): C 174.720 174.720 175.095 -0.375 RESID 121 (H): CA 53.301 53.301 54.766 -1.465 RESID 121 (H): CB 28.956 28.956 30.035 -1.079 RESID 121 (H): H 6.954 6.954 8.378 -1.424 RESID 122 (E): N 120.570 120.570 122.415 -1.845 RESID 122 (E): HA 3.792 3.792 3.972 -0.180 RESID 122 (E): C 177.526 177.526 178.004 -0.478 RESID 122 (E): CA 61.439 61.439 60.195 1.244 RESID 122 (E): CB 29.788 29.788 29.724 0.064 RESID 122 (E): H 7.550 7.550 8.425 -0.875 RESID 123 (Q): N 117.758 117.758 117.895 -0.137 RESID 123 (Q): HA 4.046 4.046 4.106 -0.060 RESID 123 (Q): C 178.659 178.659 178.087 0.572 RESID 123 (Q): CA 59.688 59.688 58.575 1.113 RESID 123 (Q): CB 27.381 27.381 27.427 -0.046 RESID 123 (Q): H 8.932 8.932 8.617 0.315 RESID 124 (L): N 121.592 121.592 121.846 -0.254 RESID 124 (L): HA 4.120 4.120 4.135 -0.015 RESID 124 (L): C 179.882 179.882 178.934 0.948 RESID 124 (L): CA 58.247 58.247 57.818 0.429 RESID 124 (L): CB 42.317 42.317 41.907 0.410 RESID 124 (L): H 7.862 7.862 7.601 0.261 RESID 125 (L): N 120.617 120.617 119.619 0.998 RESID 125 (L): HA 4.107 4.107 3.975 0.132 RESID 125 (L): C 178.796 178.796 178.835 -0.039 RESID 125 (L): CA 58.599 58.599 58.854 -0.255 RESID 125 (L): CB 40.975 40.975 41.698 -0.723 RESID 125 (L): H 7.940 7.940 8.479 -0.539 RESID 126 (R): N 119.859 119.859 119.466 0.393 RESID 126 (R): HA 4.112 4.112 4.018 0.094 RESID 126 (R): C 179.839 179.839 178.371 1.468 RESID 126 (R): CA 60.004 60.004 59.311 0.693 RESID 126 (R): CB 29.205 29.205 29.515 -0.310 RESID 126 (R): H 9.028 9.028 8.836 0.192 RESID 127 (K): N 122.164 122.164 120.860 1.304 RESID 127 (K): HA 4.170 4.170 4.045 0.125 RESID 127 (K): CA 59.695 59.695 58.820 0.875 RESID 127 (K): CB 32.015 32.015 32.119 -0.104 RESID 127 (K): H 8.191 8.191 8.207 -0.016 RESID 128 (A): N 123.083 123.083 121.562 1.521 RESID 128 (A): HA 4.284 4.284 4.001 0.283 RESID 128 (A): CA 55.044 55.044 55.392 -0.348 RESID 128 (A): CB 17.778 17.778 18.228 -0.450 RESID 128 (A): H 7.439 7.439 8.214 -0.775 RESID 129 (E): N 120.999 120.999 120.378 0.621 RESID 129 (E): HA 3.922 3.922 4.002 -0.080 RESID 129 (E): C 177.565 177.565 178.592 -1.027 RESID 129 (E): CA 59.139 59.139 59.361 -0.222 RESID 129 (E): CB 31.269 31.269 29.708 1.561 RESID 129 (E): H 8.414 8.414 8.555 -0.141 RESID 130 (A): N 119.599 119.599 121.610 -2.011 RESID 130 (A): HA 3.899 3.899 3.710 0.189 RESID 130 (A): C 181.135 181.135 179.577 1.558 RESID 130 (A): CA 54.863 54.863 55.142 -0.279 RESID 130 (A): CB 17.769 17.769 18.007 -0.238 RESID 130 (A): H 8.060 8.060 8.400 -0.340 RESID 131 (Q): N 118.451 118.451 119.273 -0.822 RESID 131 (Q): HA 4.034 4.034 3.984 0.050 RESID 131 (Q): C 177.391 177.391 178.211 -0.820 RESID 131 (Q): CA 58.663 58.663 58.653 0.010 RESID 131 (Q): CB 28.102 28.102 28.407 -0.305 RESID 131 (Q): H 7.599 7.599 8.355 -0.756 RESID 132 (A): N 123.095 123.095 121.426 1.669 RESID 132 (A): HA 3.984 3.984 4.287 -0.303 RESID 132 (A): C 179.611 179.611 179.673 -0.062 RESID 132 (A): CA 55.764 55.764 54.907 0.857 RESID 132 (A): CB 18.557 18.557 18.448 0.109 RESID 132 (A): H 8.031 8.031 8.218 -0.187 RESID 133 (K): N 117.258 117.258 118.527 -1.269 RESID 133 (K): HA 3.461 3.461 3.568 -0.107 RESID 133 (K): C 180.894 180.894 179.158 1.736 RESID 133 (K): CA 59.571 59.571 59.266 0.305 RESID 133 (K): CB 32.423 32.423 32.140 0.283 RESID 133 (K): H 8.226 8.226 7.888 0.338 RESID 134 (K): N 122.279 122.279 118.010 4.269 RESID 134 (K): HA 4.009 4.009 4.056 -0.047 RESID 134 (K): C 178.729 178.729 178.382 0.347 RESID 134 (K): CA 59.212 59.212 58.432 0.780 RESID 134 (K): CB 32.087 32.087 31.965 0.122 RESID 134 (K): H 7.817 7.817 8.012 -0.195 RESID 135 (E): N 116.338 116.338 117.780 -1.442 RESID 135 (E): HA 4.091 4.091 4.247 -0.156 RESID 135 (E): C 174.666 174.666 176.372 -1.706 RESID 135 (E): CA 56.560 56.560 56.506 0.054 RESID 135 (E): CB 29.941 29.941 29.907 0.034 RESID 135 (E): H 7.657 7.657 7.967 -0.310 RESID 136 (K): N 116.887 116.887 117.354 -0.467 RESID 136 (K): HA 3.600 3.600 4.136 -0.536 RESID 136 (K): C 175.151 175.151 175.828 -0.677 RESID 136 (K): CA 56.863 56.863 56.716 0.147 RESID 136 (K): CB 29.098 29.098 29.654 -0.556 RESID 136 (K): H 7.885 7.885 7.988 -0.103 RESID 137 (L): N 117.258 117.258 119.414 -2.156 RESID 137 (L): HA 4.229 4.229 4.244 -0.015 RESID 137 (L): C 178.664 178.664 177.559 1.105 RESID 137 (L): CA 55.100 55.100 54.166 0.934 RESID 137 (L): CB 44.142 44.142 43.327 0.815 RESID 137 (L): H 7.722 7.722 8.435 -0.714 RESID 138 (N): N 119.244 119.244 117.343 1.901 RESID 138 (N): HA 3.985 3.985 4.027 -0.042 RESID 138 (N): C 176.547 176.547 177.546 -0.999 RESID 138 (N): CA 56.458 56.458 56.178 0.280 RESID 138 (N): CB 38.752 38.752 37.819 0.933 RESID 138 (N): H 9.144 9.144 8.701 0.443 RESID 139 (I): N 124.011 124.011 113.994 10.017 RESID 139 (I): HA 3.368 3.368 3.541 -0.173 RESID 139 (I): C 175.472 175.472 177.037 -1.565 RESID 139 (I): CA 65.649 65.649 63.411 2.238 RESID 139 (I): CB 37.186 37.186 37.048 0.138 RESID 139 (I): H 8.423 8.423 7.211 1.212 RESID 140 (W): N 119.723 119.723 119.884 -0.161 RESID 140 (W): HA 4.932 4.932 4.675 0.257 RESID 140 (W): C 176.277 176.277 177.264 -0.987 RESID 140 (W): CA 55.044 55.044 57.379 -2.335 RESID 140 (W): CB 29.976 29.976 29.756 0.220 RESID 140 (W): H 7.839 7.839 7.163 0.676 RESID 141 (S): N 116.042 116.042 113.469 2.573 RESID 141 (S): HA 4.288 4.288 4.599 -0.311 RESID 141 (S): C 175.270 175.270 174.648 0.622 RESID 141 (S): CA 59.847 59.847 58.497 1.350 RESID 141 (S): CB 64.422 64.422 63.294 1.128 RESID 141 (S): H 8.099 8.099 7.771 0.328 RESID 142 (E): N 121.141 121.141 120.667 0.474 RESID 142 (E): HA 4.488 4.488 4.504 -0.016 RESID 142 (E): C 176.249 176.249 175.024 1.225 RESID 142 (E): CA 56.047 56.047 54.459 1.588 RESID 142 (E): CB 30.264 30.264 31.036 -0.772 RESID 142 (E): H 7.900 7.900 7.399 0.501 RESID 143 (D): N 121.032 121.032 120.258 0.774 RESID 143 (D): HA 4.673 4.673 4.688 -0.015 RESID 143 (D): C 176.103 176.103 175.477 0.626 RESID 143 (D): CA 54.669 54.669 53.966 0.703 RESID 143 (D): CB 41.044 41.044 40.214 0.830 RESID 143 (D): H 8.360 8.360 8.660 -0.300 RESID 144 (N): N 119.258 119.258 122.271 -3.013 RESID 144 (N): HA 4.821 4.821 4.814 0.007 RESID 144 (N): C 175.291 175.291 174.355 0.936 RESID 144 (N): CA 53.239 53.239 53.432 -0.193 RESID 144 (N): CB 39.067 39.067 39.657 -0.590 RESID 144 (N): H 8.392 8.392 8.114 0.278 RESID 145 (A): N 123.960 123.960 122.492 1.468 RESID 145 (A): HA 4.358 4.358 4.477 -0.119 RESID 145 (A): C 177.736 177.736 176.560 1.176 RESID 145 (A): CA 53.042 53.042 52.094 0.948 RESID 145 (A): CB 19.247 19.247 19.939 -0.692 RESID 145 (A): H 8.252 8.252 7.680 0.572 RESID 146 (D): N 118.807 118.807 117.006 1.801 RESID 146 (D): HA 4.710 4.710 4.353 0.357 RESID 146 (D): C 176.455 176.455 175.107 1.348 RESID 146 (D): CA 54.246 54.246 55.184 -0.939 RESID 146 (D): CB 41.036 41.036 39.628 1.408 RESID 146 (D): H 8.347 8.347 8.884 -0.537 RESID 147 (S): N 115.948 115.948 113.030 2.918 RESID 147 (S): HA 4.504 4.504 4.602 -0.098 RESID 147 (S): C 175.272 175.272 173.819 1.453 RESID 147 (S): CA 58.686 58.686 56.977 1.709 RESID 147 (S): CB 63.992 63.992 63.636 0.356 RESID 147 (S): H 8.214 8.214 8.129 0.085 RESID 148 (G): N 111.053 111.053 108.198 2.855 RESID 148 (G): CA 45.548 45.548 44.606 0.942 RESID 148 (G): H 8.471 8.471 7.866 0.605 N HA C CA CB H RESID 3 (S): 1.491 -0.177 0.798 0.709 -0.695 0.600 RESID 4 (T): 0.884 0.151 1.258 -1.202 1.115 -0.271 RESID 5 (K): 5.117 -0.061 ----- 1.168 -1.024 1.095 RESID 6 (K): ----- -0.207 1.804 -0.379 0.166 ----- RESID 7 (L): -1.948 -0.201 1.016 1.079 -4.857 -0.296 RESID 8 (H): 0.192 0.076 -0.817 0.672 0.632 0.086 RESID 9 (K): -3.358 0.041 0.209 -0.252 1.399 -0.255 RESID 10 (E): -1.728 0.164 ----- -0.108 -0.680 0.247 RESID 11 (P): ----- 0.261 0.160 0.542 0.668 ----- RESID 12 (A): -5.470 -0.548 -0.112 1.511 1.436 -1.014 RESID 13 (T): -6.131 0.040 0.496 -0.533 -0.575 -0.478 RESID 14 (L): -3.934 -0.077 ----- 0.914 1.351 0.277 RESID 15 (I): -2.132 0.052 0.216 1.271 -0.692 -0.492 RESID 16 (K): -3.474 -0.085 0.418 0.783 -0.270 -0.067 RESID 17 (A): 3.101 0.008 -0.420 0.799 -1.502 0.820 RESID 18 (I): 1.916 -0.193 -1.696 0.057 -1.175 -0.524 RESID 19 (D): 2.404 -0.190 0.344 -0.082 -3.685 0.081 RESID 20 (G): -6.023 ----- -0.784 1.758 ----- 0.816 RESID 21 (D): -15.580 0.328 0.373 -2.428 0.615 -0.231 RESID 22 (T): -0.818 0.872 1.464 -0.511 -0.207 -0.537 RESID 23 (V): -3.286 0.103 -1.962 -0.319 0.803 -0.263 RESID 24 (K): 4.918 0.084 -0.107 0.503 -0.244 0.372 RESID 25 (L): 2.704 -0.080 -0.883 0.230 -0.643 -0.179 RESID 26 (M): 0.633 -0.045 0.761 -0.235 -2.200 0.418 RESID 27 (Y): 0.876 0.094 -1.257 0.068 0.983 -0.462 RESID 28 (K): -2.415 -0.120 1.265 0.209 -1.508 -0.111 RESID 29 (G): -0.041 ----- -0.539 0.702 ----- 0.018 RESID 30 (Q): -0.427 0.251 ----- 0.012 0.374 -0.364 RESID 31 (P): ----- -0.132 1.292 -0.022 -0.728 ----- RESID 32 (M): 2.029 -0.172 -0.071 0.813 -0.641 0.223 RESID 33 (T): 0.963 -0.238 -1.324 0.918 0.046 0.406 RESID 34 (F): -2.271 0.317 -0.981 -0.841 1.768 0.218 RESID 35 (R): 2.148 0.562 0.664 -1.577 -1.665 0.373 RESID 36 (L): -3.178 0.133 ----- 0.875 0.546 -0.651 RESID 37 (L): -2.286 -0.014 -1.952 -0.430 2.328 0.255 RESID 38 (L): -6.976 0.093 -0.901 1.504 1.013 -0.209 RESID 39 (V): -10.329 0.552 0.668 -2.392 -0.807 -0.365 RESID 40 (D): -1.716 0.100 0.903 1.151 0.134 -0.046 RESID 41 (T): -0.532 -0.415 ----- 0.032 -0.969 0.031 RESID 42 (P): ----- -0.059 ----- 0.830 -0.275 ----- RESID 43 (E): 2.560 -0.127 -0.256 0.745 0.019 -0.150 RESID 44 (T): -2.761 -0.095 1.036 -0.015 1.066 -0.154 RESID 45 (K): 3.102 -0.054 2.294 0.839 -0.581 0.631 RESID 46 (H): 6.445 -0.520 ----- 1.617 3.921 -0.216 RESID 47 (P): ----- 0.121 ----- -0.501 -0.363 ----- RESID 48 (K): 5.372 -0.043 1.039 0.243 -0.158 0.526 RESID 49 (K): 0.501 -0.249 0.362 1.436 -1.006 0.559 RESID 50 (G): 2.709 ----- -0.637 1.018 ----- -0.110 RESID 51 (V): -5.304 -0.052 ----- 1.099 2.418 -0.421 RESID 52 (E): -0.126 0.254 ----- -2.230 0.568 0.757 RESID 53 (K): ----- -0.648 ----- 3.197 0.231 ----- RESID 54 (Y): ----- -0.188 -0.269 2.531 -2.428 ----- RESID 55 (G): -0.054 ----- ----- 1.733 ----- 0.735 RESID 56 (P): ----- 0.089 ----- 0.096 0.407 ----- RESID 57 (E): ----- 0.010 1.456 0.879 0.062 ----- RESID 58 (A): 2.270 0.219 -0.756 0.293 0.010 1.235 RESID 59 (S): -3.067 -0.352 -2.242 -0.523 -0.284 -0.206 RESID 60 (A): -1.040 -0.019 -0.415 0.059 0.196 0.428 RESID 61 (F): 2.654 -0.138 0.680 -0.183 0.388 -0.570 RESID 62 (T): 3.274 -0.349 -2.160 0.038 -0.552 0.072 RESID 63 (K): -1.645 -0.428 -5.106 0.869 1.275 -0.694 RESID 64 (K): -3.320 -0.079 0.208 0.623 0.648 -0.092 RESID 65 (M): -3.421 0.001 0.722 0.156 -0.177 -0.565 RESID 66 (V): -7.832 0.429 0.220 -1.702 0.656 -0.202 RESID 67 (E): 2.576 -0.118 0.109 0.614 -0.944 0.463 RESID 68 (N): -2.203 0.074 -0.522 -0.492 0.060 -0.715 RESID 69 (A): -1.121 0.275 0.391 -0.999 0.315 -1.209 RESID 70 (K): 2.406 0.233 1.254 -0.186 -0.902 1.546 RESID 71 (K): 0.968 0.206 0.269 0.441 2.881 1.026 RESID 72 (I): 1.507 0.483 0.245 -2.302 0.142 0.198 RESID 73 (E): -4.577 -0.034 -1.042 -1.081 3.274 -0.254 RESID 74 (V): 3.360 -0.537 0.271 0.641 -1.037 0.442 RESID 75 (E): 4.732 -0.193 0.026 -0.300 2.062 0.171 RESID 76 (F): 0.174 0.111 0.093 -0.348 0.253 0.578 RESID 77 (D): 0.179 0.331 0.902 -2.295 -0.210 0.459 RESID 78 (K): -0.847 -0.214 0.816 1.172 1.538 1.653 RESID 79 (G): 2.782 ----- -0.302 -0.956 ----- -0.528 RESID 80 (Q): 6.959 -0.189 ----- 2.488 -1.760 0.139 RESID 81 (R): 5.797 -0.324 0.390 2.243 0.051 0.279 RESID 82 (T): -4.306 0.067 1.777 -1.608 0.432 -0.271 RESID 83 (D): -2.801 -0.582 3.061 0.156 -2.064 -0.161 RESID 84 (K): -2.398 0.432 -0.008 -0.907 0.530 -0.534 RESID 85 (Y): -0.710 -0.031 0.545 -0.798 -1.078 0.147 RESID 86 (G): -0.041 ----- 0.300 0.553 ----- 0.053 RESID 87 (R): 2.313 -0.295 ----- 1.652 -1.196 0.253 RESID 88 (G): 0.527 ----- -1.018 1.100 ----- 0.158 RESID 89 (L): -3.527 0.702 0.171 -1.558 1.190 -0.024 RESID 90 (A): -7.918 0.482 ----- -0.798 3.015 -0.159 RESID 91 (Y): 4.497 0.260 ----- -1.810 -2.629 0.398 RESID 92 (I): 0.293 0.248 ----- -0.897 -1.760 -0.294 RESID 93 (Y): -2.524 -0.042 -0.088 0.735 0.482 0.233 RESID 94 (A): -0.631 0.359 -1.308 -0.429 1.829 0.035 RESID 95 (D): 2.810 0.148 -0.144 0.891 -1.149 0.369 RESID 96 (G): -0.395 ----- -0.231 0.572 ----- 1.308 RESID 97 (K): -0.967 0.242 -0.134 -1.616 -0.020 -0.135 RESID 98 (M): -0.334 -0.684 0.521 -0.259 1.425 0.288 RESID 99 (V): 7.387 0.088 -0.335 -0.454 0.684 1.040 RESID 100 (N): -9.451 -0.141 -2.789 -0.104 -2.147 1.821 RESID 101 (E): -8.443 -0.235 -1.592 -0.519 1.715 -2.104 RESID 102 (A): 0.966 0.121 -0.352 0.244 -0.259 -0.458 RESID 103 (L): -2.926 -0.406 0.149 0.070 2.833 -0.018 RESID 104 (V): -2.560 -0.146 2.944 0.806 0.213 -1.542 RESID 105 (R): 4.008 -0.266 -1.584 0.127 -1.578 1.271 RESID 106 (Q): -2.734 0.036 -0.093 -1.252 -0.662 -0.552 RESID 107 (G): 0.495 ----- -2.120 0.525 ----- 0.798 RESID 108 (L): -3.208 -0.159 -1.933 0.090 2.198 -0.586 RESID 109 (A): -5.380 -0.732 -1.208 -0.402 1.985 -0.100 RESID 110 (K): -1.352 0.245 0.474 -0.474 -0.509 -0.544 RESID 111 (V): -1.213 0.088 1.109 1.717 -0.058 0.095 RESID 112 (A): -1.793 -0.007 -0.549 0.392 0.705 -0.385 RESID 113 (Y): 2.109 -0.002 -0.354 0.235 -1.474 0.312 RESID 114 (V): -0.691 0.253 ----- -1.149 1.414 -0.892 RESID 115 (Y): 8.529 0.294 1.488 0.628 -2.318 0.855 RESID 116 (K): 1.610 -0.321 ----- 1.000 0.692 -0.019 RESID 117 (G): -3.973 ----- 0.080 0.051 ----- 0.188 RESID 118 (N): -4.271 0.011 -0.198 -1.637 0.310 -0.131 RESID 119 (N): -2.347 -0.053 2.016 -1.523 -0.758 -0.518 RESID 120 (T): 4.490 -0.233 1.662 2.052 -1.909 2.264 RESID 121 (H): -6.362 0.139 -0.375 -1.465 -1.079 -1.424 RESID 122 (E): -1.845 -0.180 -0.478 1.244 0.064 -0.875 RESID 123 (Q): -0.137 -0.060 0.572 1.113 -0.046 0.315 RESID 124 (L): -0.254 -0.015 0.948 0.429 0.410 0.261 RESID 125 (L): 0.998 0.132 -0.039 -0.255 -0.723 -0.539 RESID 126 (R): 0.393 0.094 1.468 0.693 -0.310 0.192 RESID 127 (K): 1.304 0.125 ----- 0.875 -0.104 -0.016 RESID 128 (A): 1.521 0.283 ----- -0.348 -0.450 -0.775 RESID 129 (E): 0.621 -0.080 -1.027 -0.222 1.561 -0.141 RESID 130 (A): -2.011 0.189 1.558 -0.279 -0.238 -0.340 RESID 131 (Q): -0.822 0.050 -0.820 0.010 -0.305 -0.756 RESID 132 (A): 1.669 -0.303 -0.062 0.857 0.109 -0.187 RESID 133 (K): -1.269 -0.107 1.736 0.305 0.283 0.338 RESID 134 (K): 4.269 -0.047 0.347 0.780 0.122 -0.195 RESID 135 (E): -1.442 -0.156 -1.706 0.054 0.034 -0.310 RESID 136 (K): -0.467 -0.536 -0.677 0.147 -0.556 -0.103 RESID 137 (L): -2.156 -0.015 1.105 0.934 0.815 -0.714 RESID 138 (N): 1.901 -0.042 -0.999 0.280 0.933 0.443 RESID 139 (I): 10.017 -0.173 -1.565 2.238 0.138 1.212 RESID 140 (W): -0.161 0.257 -0.987 -2.335 0.220 0.676 RESID 141 (S): 2.573 -0.311 0.622 1.350 1.128 0.328 RESID 142 (E): 0.474 -0.016 1.225 1.588 -0.772 0.501 RESID 143 (D): 0.774 -0.015 0.626 0.703 0.830 -0.300 RESID 144 (N): -3.013 0.007 0.936 -0.193 -0.590 0.278 RESID 145 (A): 1.468 -0.119 1.176 0.948 -0.692 0.572 RESID 146 (D): 1.801 0.357 1.348 -0.939 1.408 -0.537 RESID 147 (S): 2.918 -0.098 1.453 1.709 0.356 0.085 RESID 148 (G): 2.855 ----- ----- 0.942 ----- 0.605 DATA CS_STAT_INFO N RMS: 3.741 ppm Count: 137 Average Difference: 0.386 +/- 3.735 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 158 Average Difference: -0.013 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.191 ppm Count: 123 Average Difference: -0.040 +/- 1.195 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 147 Average Difference: -0.166 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 136 Average Difference: -0.042 +/- 1.311 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 137 Average Difference: -0.047 +/- 0.639 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.482 4.482 4.301 0.181 RESID 2 (T): C 174.407 174.407 174.602 -0.195 RESID 2 (T): CA 62.030 62.030 63.959 -1.929 RESID 2 (T): CB 69.882 69.882 69.297 0.585 RESID 3 (S): N 118.622 118.622 116.381 2.241 RESID 3 (S): HA 4.640 4.640 4.776 -0.136 RESID 3 (S): C 174.835 174.835 174.084 0.751 RESID 3 (S): CA 58.043 58.043 57.125 0.918 RESID 3 (S): CB 63.970 63.970 66.111 -2.141 RESID 3 (S): H 8.500 8.500 7.626 0.874 RESID 4 (T): N 116.700 116.700 116.540 0.160 RESID 4 (T): HA 4.423 4.423 4.101 0.322 RESID 4 (T): C 174.484 174.484 174.826 -0.342 RESID 4 (T): CA 61.829 61.829 64.644 -2.815 RESID 4 (T): CB 69.667 69.667 69.211 0.456 RESID 4 (T): H 8.289 8.289 8.188 0.101 RESID 5 (K): N 123.916 123.916 120.744 3.172 RESID 5 (K): HA 4.417 4.417 4.364 0.053 RESID 5 (K): CA 56.301 56.301 55.146 1.155 RESID 5 (K): CB 33.006 33.006 32.666 0.340 RESID 5 (K): H 8.328 8.328 7.690 0.638 RESID 6 (K): HA 4.411 4.411 4.556 -0.145 RESID 6 (K): C 176.372 176.372 174.998 1.374 RESID 6 (K): CA 56.009 56.009 56.170 -0.161 RESID 6 (K): CB 33.465 33.465 32.040 1.425 RESID 7 (L): N 122.350 122.350 124.266 -1.916 RESID 7 (L): HA 4.590 4.590 4.474 0.116 RESID 7 (L): C 176.841 176.841 175.679 1.162 RESID 7 (L): CA 54.618 54.618 53.216 1.402 RESID 7 (L): CB 41.585 41.585 45.236 -3.651 RESID 7 (L): H 8.361 8.361 8.327 0.034 RESID 8 (H): N 118.230 118.230 119.035 -0.805 RESID 8 (H): HA 5.049 5.049 4.876 0.173 RESID 8 (H): C 173.507 173.507 174.006 -0.499 RESID 8 (H): CA 54.914 54.914 55.118 -0.204 RESID 8 (H): CB 31.022 31.022 30.954 0.067 RESID 8 (H): H 8.898 8.898 8.319 0.579 RESID 9 (K): N 124.021 124.021 124.773 -0.752 RESID 9 (K): HA 4.833 4.833 5.071 -0.238 RESID 9 (K): C 176.474 176.474 175.642 0.832 RESID 9 (K): CA 56.061 56.061 55.399 0.662 RESID 9 (K): CB 34.632 34.632 34.724 -0.092 RESID 9 (K): H 8.525 8.525 8.780 -0.255 RESID 10 (E): N 122.999 122.999 123.251 -0.252 RESID 10 (E): HA 5.096 5.096 5.017 0.079 RESID 10 (E): CA 53.325 53.325 53.253 0.072 RESID 10 (E): CB 33.120 33.120 33.496 -0.376 RESID 10 (E): H 9.418 9.418 9.434 -0.016 RESID 11 (P): HA 4.962 4.962 4.847 0.115 RESID 11 (P): C 175.482 175.482 175.191 0.291 RESID 11 (P): CA 63.174 63.174 62.385 0.789 RESID 11 (P): CB 33.036 33.036 32.459 0.577 RESID 12 (A): N 119.908 119.908 125.758 -5.850 RESID 12 (A): HA 5.054 5.054 5.635 -0.581 RESID 12 (A): C 175.561 175.561 175.530 0.031 RESID 12 (A): CA 51.587 51.587 50.466 1.121 RESID 12 (A): CB 24.660 24.660 23.519 1.141 RESID 12 (A): H 8.125 8.125 9.086 -0.961 RESID 13 (T): N 109.028 109.028 114.867 -5.839 RESID 13 (T): HA 4.752 4.752 4.641 0.111 RESID 13 (T): C 174.132 174.132 173.605 0.527 RESID 13 (T): CA 60.511 60.511 61.257 -0.746 RESID 13 (T): CB 71.499 71.499 72.407 -0.908 RESID 13 (T): H 8.109 8.109 8.589 -0.480 RESID 14 (L): N 125.279 125.279 128.017 -2.738 RESID 14 (L): HA 4.175 4.175 4.245 -0.070 RESID 14 (L): CA 56.759 56.759 56.029 0.730 RESID 14 (L): CB 43.000 43.000 41.769 1.231 RESID 14 (L): H 9.200 9.200 8.893 0.307 RESID 15 (I): N 125.098 125.098 127.216 -2.118 RESID 15 (I): HA 4.279 4.279 4.235 0.044 RESID 15 (I): C 175.938 175.938 175.396 0.542 RESID 15 (I): CA 64.070 64.070 62.588 1.482 RESID 15 (I): CB 38.936 38.936 39.855 -0.919 RESID 15 (I): H 8.455 8.455 8.841 -0.386 RESID 16 (K): N 114.598 114.598 119.148 -4.550 RESID 16 (K): HA 4.484 4.484 4.478 0.006 RESID 16 (K): C 174.173 174.173 174.424 -0.251 RESID 16 (K): CA 56.453 56.453 55.702 0.751 RESID 16 (K): CB 35.764 35.764 35.728 0.036 RESID 16 (K): H 8.113 8.113 8.139 -0.026 RESID 17 (A): N 129.739 129.739 129.446 0.293 RESID 17 (A): HA 4.514 4.514 4.529 -0.015 RESID 17 (A): C 175.715 175.715 176.435 -0.720 RESID 17 (A): CA 52.382 52.382 52.545 -0.163 RESID 17 (A): CB 18.396 18.396 19.578 -1.181 RESID 17 (A): H 9.518 9.518 8.579 0.939 RESID 18 (I): N 123.773 123.773 122.834 0.939 RESID 18 (I): HA 4.142 4.142 4.255 -0.113 RESID 18 (I): C 175.319 175.319 177.303 -1.984 RESID 18 (I): CA 63.271 63.271 63.523 -0.252 RESID 18 (I): CB 38.304 38.304 39.183 -0.879 RESID 18 (I): H 8.068 8.068 8.711 -0.643 RESID 19 (D): N 119.123 119.123 117.390 1.733 RESID 19 (D): HA 4.694 4.694 5.052 -0.358 RESID 19 (D): C 176.994 176.994 176.749 0.245 RESID 19 (D): CA 53.808 53.808 54.080 -0.272 RESID 19 (D): CB 39.792 39.792 43.677 -3.885 RESID 19 (D): H 8.355 8.355 8.491 -0.136 RESID 20 (G): N 104.035 104.035 109.164 -5.129 RESID 20 (G): C 173.282 173.282 175.123 -1.841 RESID 20 (G): CA 47.507 47.507 46.377 1.130 RESID 20 (G): H 8.663 8.663 7.844 0.819 RESID 21 (D): N 110.701 110.701 122.290 -11.589 RESID 21 (D): HA 4.992 4.992 4.523 0.469 RESID 21 (D): C 174.957 174.957 175.117 -0.160 RESID 21 (D): CA 51.485 51.485 55.352 -3.867 RESID 21 (D): CB 39.655 39.655 41.292 -1.637 RESID 21 (D): H 7.874 7.874 8.055 -0.181 RESID 22 (T): N 115.354 115.354 114.223 1.131 RESID 22 (T): HA 5.674 5.674 5.573 0.101 RESID 22 (T): C 174.220 174.220 173.298 0.922 RESID 22 (T): CA 61.689 61.689 61.072 0.617 RESID 22 (T): CB 70.238 70.238 71.728 -1.490 RESID 22 (T): H 7.612 7.612 7.437 0.175 RESID 23 (V): N 119.549 119.549 123.919 -4.370 RESID 23 (V): HA 4.677 4.677 4.783 -0.106 RESID 23 (V): C 172.225 172.225 174.102 -1.877 RESID 23 (V): CA 60.054 60.054 60.342 -0.288 RESID 23 (V): CB 36.323 36.323 36.112 0.211 RESID 23 (V): H 9.062 9.062 9.365 -0.303 RESID 24 (K): N 127.206 127.206 123.187 4.019 RESID 24 (K): HA 5.466 5.466 5.337 0.130 RESID 24 (K): C 175.280 175.280 175.651 -0.371 RESID 24 (K): CA 55.910 55.910 55.442 0.468 RESID 24 (K): CB 34.644 34.644 34.155 0.489 RESID 24 (K): H 9.493 9.493 9.081 0.412 RESID 25 (L): N 127.186 127.186 124.553 2.633 RESID 25 (L): HA 5.264 5.264 5.336 -0.072 RESID 25 (L): C 174.627 174.627 175.709 -1.082 RESID 25 (L): CA 53.127 53.127 52.934 0.193 RESID 25 (L): CB 45.613 45.613 46.166 -0.553 RESID 25 (L): H 9.437 9.437 9.598 -0.161 RESID 26 (M): N 122.117 122.117 121.832 0.285 RESID 26 (M): HA 4.902 4.902 4.880 0.022 RESID 26 (M): C 175.255 175.255 174.703 0.552 RESID 26 (M): CA 54.677 54.677 54.578 0.099 RESID 26 (M): CB 31.535 31.535 32.792 -1.257 RESID 26 (M): H 9.588 9.588 9.163 0.425 RESID 27 (Y): N 129.782 129.782 129.365 0.417 RESID 27 (Y): HA 5.092 5.092 5.077 0.015 RESID 27 (Y): C 173.942 173.942 175.646 -1.704 RESID 27 (Y): CA 56.815 56.815 56.797 0.018 RESID 27 (Y): CB 41.879 41.879 39.272 2.607 RESID 27 (Y): H 9.119 9.119 9.645 -0.526 RESID 28 (K): N 127.348 127.348 129.506 -2.158 RESID 28 (K): HA 3.635 3.635 3.807 -0.172 RESID 28 (K): C 177.023 177.023 175.521 1.502 RESID 28 (K): CA 57.440 57.440 57.545 -0.105 RESID 28 (K): CB 29.652 29.652 31.057 -1.405 RESID 28 (K): H 9.333 9.333 8.799 0.534 RESID 29 (G): N 102.375 102.375 102.083 0.292 RESID 29 (G): C 173.798 173.798 174.210 -0.412 RESID 29 (G): CA 45.520 45.520 44.733 0.787 RESID 29 (G): H 8.458 8.458 8.456 0.002 RESID 30 (Q): N 118.999 118.999 119.540 -0.541 RESID 30 (Q): HA 5.084 5.084 4.837 0.247 RESID 30 (Q): CA 52.423 52.423 52.476 -0.053 RESID 30 (Q): CB 31.475 31.475 31.193 0.282 RESID 30 (Q): H 7.855 7.855 8.276 -0.421 RESID 31 (P): HA 4.918 4.918 5.043 -0.125 RESID 31 (P): C 177.349 177.349 176.093 1.256 RESID 31 (P): CA 62.618 62.618 62.803 -0.185 RESID 31 (P): CB 31.903 31.903 32.280 -0.377 RESID 32 (M): N 125.934 125.934 124.994 0.940 RESID 32 (M): HA 4.695 4.695 4.817 -0.122 RESID 32 (M): C 174.400 174.400 174.265 0.135 RESID 32 (M): CA 55.951 55.951 55.016 0.936 RESID 32 (M): CB 37.053 37.053 37.788 -0.734 RESID 32 (M): H 9.616 9.616 9.363 0.253 RESID 33 (T): N 123.785 123.785 122.775 1.010 RESID 33 (T): HA 4.608 4.608 5.005 -0.397 RESID 33 (T): C 172.988 172.988 174.551 -1.563 RESID 33 (T): CA 63.782 63.782 62.749 1.033 RESID 33 (T): CB 68.472 68.472 68.091 0.381 RESID 33 (T): H 8.964 8.964 8.602 0.362 RESID 34 (F): N 125.608 125.608 128.285 -2.677 RESID 34 (F): HA 5.065 5.065 4.654 0.411 RESID 34 (F): C 173.983 173.983 174.628 -0.645 RESID 34 (F): CA 57.259 57.259 58.718 -1.459 RESID 34 (F): CB 42.491 42.491 40.124 2.367 RESID 34 (F): H 9.592 9.592 9.536 0.056 RESID 35 (R): N 122.822 122.822 120.973 1.849 RESID 35 (R): HA 5.309 5.309 5.265 0.044 RESID 35 (R): C 175.314 175.314 175.031 0.283 RESID 35 (R): CA 52.407 52.407 53.577 -1.170 RESID 35 (R): CB 32.713 32.713 34.092 -1.379 RESID 35 (R): H 9.564 9.564 9.251 0.313 RESID 36 (L): N 122.916 122.916 126.706 -3.790 RESID 36 (L): HA 4.430 4.430 4.359 0.071 RESID 36 (L): CA 55.448 55.448 54.736 0.712 RESID 36 (L): CB 41.818 41.818 41.360 0.458 RESID 36 (L): H 8.405 8.405 8.992 -0.587 RESID 37 (L): N 124.886 124.886 128.066 -3.180 RESID 37 (L): HA 4.003 4.003 4.211 -0.208 RESID 37 (L): C 175.160 175.160 177.146 -1.986 RESID 37 (L): CA 55.710 55.710 56.533 -0.823 RESID 37 (L): CB 44.493 44.493 42.620 1.873 RESID 37 (L): H 7.790 7.790 7.758 0.032 RESID 38 (L): N 112.478 112.478 118.277 -5.799 RESID 38 (L): HA 4.207 4.207 4.185 0.022 RESID 38 (L): C 174.912 174.912 175.816 -0.904 RESID 38 (L): CA 57.024 57.024 55.719 1.305 RESID 38 (L): CB 40.696 40.696 39.635 1.062 RESID 38 (L): H 8.427 8.427 8.668 -0.241 RESID 39 (V): N 109.163 109.163 119.912 -10.749 RESID 39 (V): HA 5.233 5.233 4.732 0.501 RESID 39 (V): C 174.471 174.471 174.327 0.144 RESID 39 (V): CA 59.038 59.038 61.155 -2.117 RESID 39 (V): CB 35.158 35.158 34.411 0.747 RESID 39 (V): H 7.051 7.051 7.538 -0.487 RESID 40 (D): N 123.141 123.141 127.789 -4.648 RESID 40 (D): HA 5.102 5.102 4.921 0.181 RESID 40 (D): C 176.364 176.364 174.855 1.509 RESID 40 (D): CA 53.329 53.329 52.343 0.986 RESID 40 (D): CB 43.165 43.165 42.574 0.591 RESID 40 (D): H 8.909 8.909 9.105 -0.196 RESID 41 (T): N 117.323 117.323 122.249 -4.926 RESID 41 (T): HA 4.826 4.826 4.935 -0.109 RESID 41 (T): CA 58.999 58.999 59.999 -1.000 RESID 41 (T): CB 68.107 68.107 69.430 -1.323 RESID 41 (T): H 8.137 8.137 7.975 0.162 RESID 42 (P): HA 4.463 4.463 4.420 0.043 RESID 42 (P): CA 63.196 63.196 62.661 0.535 RESID 42 (P): CB 32.162 32.162 31.590 0.572 RESID 43 (E): N 121.674 121.674 125.312 -3.638 RESID 43 (E): HA 4.426 4.426 4.115 0.311 RESID 43 (E): C 176.472 176.472 176.904 -0.432 RESID 43 (E): CA 56.377 56.377 55.944 0.433 RESID 43 (E): CB 31.043 31.043 29.549 1.494 RESID 43 (E): H 8.511 8.511 8.470 0.041 RESID 44 (T): N 113.782 113.782 120.069 -6.287 RESID 44 (T): HA 4.368 4.368 4.191 0.177 RESID 44 (T): C 174.776 174.776 174.005 0.771 RESID 44 (T): CA 62.354 62.354 63.352 -0.998 RESID 44 (T): CB 69.528 69.528 68.324 1.204 RESID 44 (T): H 8.400 8.400 9.395 -0.995 RESID 45 (K): N 122.757 122.757 125.281 -2.524 RESID 45 (K): HA 4.407 4.407 4.309 0.097 RESID 45 (K): C 176.159 176.159 176.482 -0.323 RESID 45 (K): CA 56.301 56.301 54.554 1.747 RESID 45 (K): CB 32.948 32.948 32.730 0.218 RESID 45 (K): H 8.266 8.266 7.900 0.366 RESID 46 (H): N 122.430 122.430 119.412 3.018 RESID 46 (H): HA 4.435 4.435 4.559 -0.124 RESID 46 (H): CA 56.026 56.026 54.770 1.256 RESID 46 (H): CB 33.392 33.392 29.570 3.822 RESID 46 (H): H 8.228 8.228 8.216 0.012 RESID 47 (P): HA 4.391 4.391 4.321 0.070 RESID 47 (P): CA 63.892 63.892 63.616 0.276 RESID 47 (P): CB 32.037 32.037 30.890 1.147 RESID 48 (K): N 120.187 120.187 124.110 -3.923 RESID 48 (K): HA 4.417 4.417 4.705 -0.288 RESID 48 (K): C 176.783 176.783 174.239 2.544 RESID 48 (K): CA 56.710 56.710 54.767 1.942 RESID 48 (K): CB 33.343 33.343 36.553 -3.210 RESID 48 (K): H 8.649 8.649 7.926 0.723 RESID 49 (K): N 120.562 120.562 116.818 3.744 RESID 49 (K): HA 4.322 4.322 5.086 -0.764 RESID 49 (K): C 176.543 176.543 175.396 1.147 RESID 49 (K): CA 56.758 56.758 54.384 2.374 RESID 49 (K): CB 33.024 33.024 34.955 -1.931 RESID 49 (K): H 8.433 8.433 8.053 0.380 RESID 50 (G): N 110.519 110.519 108.557 1.962 RESID 50 (G): C 173.447 173.447 173.586 -0.139 RESID 50 (G): CA 45.611 45.611 45.328 0.283 RESID 50 (G): H 8.484 8.484 8.085 0.399 RESID 51 (V): N 118.969 118.969 119.339 -0.370 RESID 51 (V): HA 4.219 4.219 4.178 0.042 RESID 51 (V): CA 62.334 62.334 62.244 0.090 RESID 51 (V): CB 32.642 32.642 31.761 0.881 RESID 51 (V): H 7.978 7.978 8.289 -0.311 RESID 52 (E): N 124.443 124.443 120.237 4.206 RESID 52 (E): HA 4.312 4.312 4.510 -0.198 RESID 52 (E): CA 56.608 56.608 54.389 2.219 RESID 52 (E): CB 30.119 30.119 32.494 -2.375 RESID 52 (E): H 8.586 8.586 7.631 0.955 RESID 53 (K): HA 4.036 4.036 4.123 -0.087 RESID 53 (K): CA 58.086 58.086 57.195 0.891 RESID 53 (K): CB 32.539 32.539 29.754 2.785 RESID 54 (Y): HA 4.463 4.463 4.613 -0.150 RESID 54 (Y): C 176.377 176.377 176.263 0.114 RESID 54 (Y): CA 61.025 61.025 57.578 3.447 RESID 54 (Y): CB 36.993 36.993 38.624 -1.631 RESID 55 (G): N 109.310 109.310 109.657 -0.347 RESID 55 (G): CA 48.664 48.664 46.992 1.672 RESID 55 (G): H 8.707 8.707 8.790 -0.083 RESID 56 (P): HA 4.387 4.387 4.197 0.190 RESID 56 (P): CA 65.114 65.114 65.613 -0.499 RESID 56 (P): CB 31.784 31.784 31.197 0.587 RESID 57 (E): HA 4.196 4.196 4.347 -0.151 RESID 57 (E): C 179.340 179.340 178.639 0.701 RESID 57 (E): CA 59.930 59.930 58.193 1.737 RESID 57 (E): CB 28.969 28.969 29.468 -0.499 RESID 58 (A): N 124.556 124.556 124.014 0.542 RESID 58 (A): HA 4.220 4.220 4.032 0.188 RESID 58 (A): C 178.846 178.846 179.492 -0.646 RESID 58 (A): CA 55.841 55.841 55.604 0.237 RESID 58 (A): CB 18.220 18.220 18.268 -0.048 RESID 58 (A): H 8.871 8.871 8.419 0.452 RESID 59 (S): N 111.761 111.761 114.323 -2.562 RESID 59 (S): HA 3.785 3.785 4.178 -0.393 RESID 59 (S): C 174.150 174.150 176.337 -2.187 RESID 59 (S): CA 61.932 61.932 62.130 -0.198 RESID 59 (S): CB 62.774 62.774 63.044 -0.270 RESID 59 (S): H 8.213 8.213 8.667 -0.454 RESID 60 (A): N 122.832 122.832 123.267 -0.435 RESID 60 (A): HA 4.103 4.103 4.137 -0.034 RESID 60 (A): C 179.191 179.191 179.070 0.121 RESID 60 (A): CA 55.009 55.009 54.499 0.509 RESID 60 (A): CB 18.317 18.317 18.378 -0.062 RESID 60 (A): H 8.210 8.210 7.722 0.488 RESID 61 (F): N 121.669 121.669 120.367 1.302 RESID 61 (F): HA 4.077 4.077 4.226 -0.149 RESID 61 (F): C 178.125 178.125 177.125 1.000 RESID 61 (F): CA 61.852 61.852 62.189 -0.337 RESID 61 (F): CB 39.877 39.877 39.425 0.452 RESID 61 (F): H 8.295 8.295 8.792 -0.497 RESID 62 (T): N 120.225 120.225 116.795 3.430 RESID 62 (T): HA 3.599 3.599 3.905 -0.306 RESID 62 (T): C 174.238 174.238 176.133 -1.895 RESID 62 (T): CA 67.533 67.533 67.833 -0.300 RESID 62 (T): CB 68.254 68.254 68.438 -0.184 RESID 62 (T): H 8.681 8.681 8.876 -0.195 RESID 63 (K): N 119.884 119.884 121.428 -1.544 RESID 63 (K): HA 3.605 3.605 3.896 -0.291 RESID 63 (K): C 173.665 173.665 178.361 -4.696 RESID 63 (K): CA 60.215 60.215 59.816 0.399 RESID 63 (K): CB 33.192 33.192 32.492 0.700 RESID 63 (K): H 7.858 7.858 8.341 -0.483 RESID 64 (K): N 117.227 117.227 119.740 -2.513 RESID 64 (K): HA 3.997 3.997 4.040 -0.043 RESID 64 (K): C 178.880 178.880 178.917 -0.037 RESID 64 (K): CA 59.289 59.289 58.834 0.455 RESID 64 (K): CB 31.934 31.934 31.411 0.523 RESID 64 (K): H 7.942 7.942 8.002 -0.060 RESID 65 (M): N 116.143 116.143 119.084 -2.941 RESID 65 (M): HA 3.949 3.949 3.992 -0.043 RESID 65 (M): C 179.224 179.224 178.577 0.647 RESID 65 (M): CA 59.703 59.703 59.401 0.302 RESID 65 (M): CB 32.393 32.393 32.568 -0.175 RESID 65 (M): H 7.732 7.732 8.124 -0.392 RESID 66 (V): N 107.852 107.852 115.844 -7.992 RESID 66 (V): HA 4.180 4.180 3.693 0.487 RESID 66 (V): C 177.615 177.615 177.467 0.148 RESID 66 (V): CA 64.193 64.193 65.791 -1.598 RESID 66 (V): CB 31.407 31.407 30.771 0.636 RESID 66 (V): H 8.213 8.213 8.370 -0.157 RESID 67 (E): N 120.866 120.866 119.124 1.742 RESID 67 (E): HA 3.992 3.992 4.054 -0.062 RESID 67 (E): C 178.043 178.043 178.213 -0.170 RESID 67 (E): CA 59.161 59.161 59.168 -0.007 RESID 67 (E): CB 29.211 29.211 29.936 -0.725 RESID 67 (E): H 8.733 8.733 8.276 0.457 RESID 68 (N): N 113.484 113.484 115.750 -2.266 RESID 68 (N): HA 4.724 4.724 4.664 0.060 RESID 68 (N): C 174.582 174.582 175.223 -0.641 RESID 68 (N): CA 53.285 53.285 53.591 -0.306 RESID 68 (N): CB 39.041 39.041 39.032 0.009 RESID 68 (N): H 7.391 7.391 8.257 -0.866 RESID 69 (A): N 121.224 121.224 122.613 -1.389 RESID 69 (A): HA 4.561 4.561 4.385 0.176 RESID 69 (A): C 177.905 177.905 177.379 0.526 RESID 69 (A): CA 51.384 51.384 52.350 -0.966 RESID 69 (A): CB 19.518 19.518 19.207 0.311 RESID 69 (A): H 6.741 6.741 7.914 -1.173 RESID 70 (K): N 125.468 125.468 121.508 3.960 RESID 70 (K): HA 4.425 4.425 4.355 0.070 RESID 70 (K): C 177.885 177.885 176.822 1.063 RESID 70 (K): CA 57.736 57.736 56.487 1.248 RESID 70 (K): CB 32.103 32.103 33.356 -1.253 RESID 70 (K): H 10.156 10.156 9.462 0.694 RESID 71 (K): N 121.387 121.387 121.713 -0.326 RESID 71 (K): HA 4.699 4.699 4.507 0.192 RESID 71 (K): C 174.843 174.843 174.404 0.439 RESID 71 (K): CA 55.486 55.486 55.521 -0.035 RESID 71 (K): CB 35.422 35.422 33.042 2.380 RESID 71 (K): H 8.944 8.944 7.536 1.408 RESID 72 (I): N 128.915 128.915 127.456 1.459 RESID 72 (I): HA 5.313 5.313 4.969 0.344 RESID 72 (I): C 175.493 175.493 174.878 0.615 RESID 72 (I): CA 58.582 58.582 60.765 -2.183 RESID 72 (I): CB 38.374 38.374 38.234 0.140 RESID 72 (I): H 8.976 8.976 8.629 0.347 RESID 73 (E): N 123.163 123.163 127.620 -4.457 RESID 73 (E): HA 5.306 5.306 5.410 -0.104 RESID 73 (E): C 175.062 175.062 175.689 -0.627 RESID 73 (E): CA 53.777 53.777 54.284 -0.507 RESID 73 (E): CB 36.075 36.075 33.717 2.358 RESID 73 (E): H 8.806 8.806 9.101 -0.295 RESID 74 (V): N 117.264 117.264 114.304 2.960 RESID 74 (V): HA 4.718 4.718 5.178 -0.460 RESID 74 (V): C 174.391 174.391 173.950 0.441 RESID 74 (V): CA 59.644 59.644 59.411 0.233 RESID 74 (V): CB 34.785 34.785 35.642 -0.857 RESID 74 (V): H 9.590 9.590 9.153 0.437 RESID 75 (E): N 126.484 126.484 123.616 2.868 RESID 75 (E): HA 5.177 5.177 5.406 -0.229 RESID 75 (E): C 175.683 175.683 175.754 -0.071 RESID 75 (E): CA 54.615 54.615 54.489 0.126 RESID 75 (E): CB 35.765 35.765 33.494 2.271 RESID 75 (E): H 8.882 8.882 9.228 -0.346 RESID 76 (F): N 126.660 126.660 126.543 0.117 RESID 76 (F): HA 4.800 4.800 4.603 0.197 RESID 76 (F): C 175.457 175.457 175.422 0.035 RESID 76 (F): CA 59.519 59.519 60.285 -0.766 RESID 76 (F): CB 40.069 40.069 39.644 0.425 RESID 76 (F): H 8.904 8.904 8.419 0.485 RESID 77 (D): N 123.426 123.426 123.302 0.124 RESID 77 (D): HA 5.321 5.321 4.727 0.594 RESID 77 (D): C 177.183 177.183 176.149 1.034 RESID 77 (D): CA 51.645 51.645 53.188 -1.542 RESID 77 (D): CB 43.610 43.610 42.851 0.759 RESID 77 (D): H 9.452 9.452 8.684 0.768 RESID 78 (K): N 118.829 118.829 117.491 1.338 RESID 78 (K): HA 4.396 4.396 4.523 -0.127 RESID 78 (K): C 177.349 177.349 176.618 0.731 RESID 78 (K): CA 57.229 57.229 56.198 1.031 RESID 78 (K): CB 33.329 33.329 32.778 0.551 RESID 78 (K): H 10.569 10.569 8.530 2.039 RESID 79 (G): N 111.632 111.632 108.264 3.368 RESID 79 (G): C 173.794 173.794 173.978 -0.184 RESID 79 (G): CA 44.804 44.804 45.546 -0.742 RESID 79 (G): H 8.216 8.216 8.671 -0.455 RESID 80 (Q): N 122.926 122.926 115.986 6.940 RESID 80 (Q): HA 4.252 4.252 4.432 -0.180 RESID 80 (Q): CA 57.123 57.123 54.747 2.376 RESID 80 (Q): CB 29.650 29.650 31.198 -1.548 RESID 80 (Q): H 8.337 8.337 8.183 0.154 RESID 81 (R): N 123.309 123.309 116.869 6.440 RESID 81 (R): HA 4.645 4.645 5.050 -0.405 RESID 81 (R): C 176.084 176.084 175.503 0.581 RESID 81 (R): CA 58.345 58.345 55.937 2.408 RESID 81 (R): CB 32.240 32.240 32.078 0.163 RESID 81 (R): H 8.713 8.713 8.373 0.340 RESID 82 (T): N 106.055 106.055 109.845 -3.790 RESID 82 (T): HA 5.592 5.592 5.427 0.165 RESID 82 (T): C 174.910 174.910 173.526 1.384 RESID 82 (T): CA 58.166 58.166 59.931 -1.765 RESID 82 (T): CB 72.469 72.469 71.880 0.589 RESID 82 (T): H 7.335 7.335 7.525 -0.190 RESID 83 (D): N 120.787 120.787 125.106 -4.319 RESID 83 (D): HA 4.640 4.640 5.435 -0.795 RESID 83 (D): C 178.627 178.627 178.043 0.584 RESID 83 (D): CA 51.933 51.933 53.377 -1.444 RESID 83 (D): CB 41.885 41.885 42.411 -0.527 RESID 83 (D): H 8.655 8.655 9.272 -0.617 RESID 84 (K): N 116.701 116.701 120.010 -3.309 RESID 84 (K): HA 4.116 4.116 3.946 0.170 RESID 84 (K): C 176.494 176.494 177.239 -0.745 RESID 84 (K): CA 58.187 58.187 58.960 -0.773 RESID 84 (K): CB 31.678 31.678 31.727 -0.049 RESID 84 (K): H 8.257 8.257 8.636 -0.379 RESID 85 (Y): N 118.715 118.715 118.149 0.566 RESID 85 (Y): HA 4.656 4.656 4.589 0.067 RESID 85 (Y): C 176.176 176.176 175.150 1.026 RESID 85 (Y): CA 56.990 56.990 57.465 -0.475 RESID 85 (Y): CB 38.101 38.101 38.228 -0.127 RESID 85 (Y): H 7.976 7.976 7.767 0.209 RESID 86 (G): N 108.266 108.266 108.395 -0.129 RESID 86 (G): C 174.574 174.574 174.063 0.511 RESID 86 (G): CA 45.403 45.403 45.241 0.162 RESID 86 (G): H 8.144 8.144 7.997 0.147 RESID 87 (R): N 121.307 121.307 118.601 2.706 RESID 87 (R): HA 4.464 4.464 4.639 -0.175 RESID 87 (R): CA 55.764 55.764 54.505 1.259 RESID 87 (R): CB 29.865 29.865 30.549 -0.684 RESID 87 (R): H 8.556 8.556 7.765 0.791 RESID 88 (G): N 108.424 108.424 109.530 -1.106 RESID 88 (G): C 171.877 171.877 173.284 -1.407 RESID 88 (G): CA 45.183 45.183 44.529 0.654 RESID 88 (G): H 8.742 8.742 8.819 -0.077 RESID 89 (L): N 125.655 125.655 129.460 -3.805 RESID 89 (L): HA 5.125 5.125 4.744 0.382 RESID 89 (L): C 174.896 174.896 174.831 0.065 RESID 89 (L): CA 52.929 52.929 54.486 -1.557 RESID 89 (L): CB 42.254 42.254 40.992 1.262 RESID 89 (L): H 8.375 8.375 8.499 -0.124 RESID 90 (A): N 120.586 120.586 128.820 -8.234 RESID 90 (A): HA 4.879 4.879 4.557 0.322 RESID 90 (A): CA 50.676 50.676 51.533 -0.857 RESID 90 (A): CB 24.088 24.088 21.802 2.286 RESID 90 (A): H 7.650 7.650 8.012 -0.362 RESID 91 (Y): N 122.541 122.541 119.412 3.129 RESID 91 (Y): HA 4.625 4.625 4.735 -0.110 RESID 91 (Y): CA 57.220 57.220 57.199 0.021 RESID 91 (Y): CB 37.680 37.680 41.112 -3.432 RESID 91 (Y): H 9.041 9.041 8.822 0.219 RESID 92 (I): N 122.322 122.322 123.475 -1.153 RESID 92 (I): HA 4.982 4.982 4.743 0.239 RESID 92 (I): CA 58.673 58.673 59.251 -0.578 RESID 92 (I): CB 39.076 39.076 41.660 -2.584 RESID 92 (I): H 7.964 7.964 8.967 -1.003 RESID 93 (Y): N 126.246 126.246 127.867 -1.621 RESID 93 (Y): HA 5.128 5.128 5.140 -0.012 RESID 93 (Y): C 174.031 174.031 174.135 -0.104 RESID 93 (Y): CA 56.366 56.366 55.729 0.637 RESID 93 (Y): CB 41.485 41.485 41.186 0.299 RESID 93 (Y): H 9.580 9.580 9.328 0.252 RESID 94 (A): N 125.768 125.768 126.789 -1.021 RESID 94 (A): HA 5.014 5.014 4.763 0.251 RESID 94 (A): C 175.800 175.800 177.125 -1.325 RESID 94 (A): CA 49.864 49.864 50.223 -0.359 RESID 94 (A): CB 21.065 21.065 19.142 1.923 RESID 94 (A): H 9.331 9.331 9.200 0.131 RESID 95 (D): N 127.351 127.351 124.754 2.597 RESID 95 (D): HA 4.454 4.454 4.286 0.168 RESID 95 (D): C 176.241 176.241 176.317 -0.076 RESID 95 (D): CA 56.444 56.444 55.529 0.915 RESID 95 (D): CB 39.527 39.527 40.382 -0.855 RESID 95 (D): H 9.754 9.754 9.504 0.250 RESID 96 (G): N 103.093 103.093 102.999 0.094 RESID 96 (G): C 173.943 173.943 174.423 -0.480 RESID 96 (G): CA 45.420 45.420 45.063 0.357 RESID 96 (G): H 9.375 9.375 8.163 1.212 RESID 97 (K): N 121.466 121.466 123.114 -1.648 RESID 97 (K): HA 4.656 4.656 4.399 0.257 RESID 97 (K): C 176.030 176.030 176.092 -0.062 RESID 97 (K): CA 54.308 54.308 54.944 -0.636 RESID 97 (K): CB 33.006 33.006 32.602 0.404 RESID 97 (K): H 7.903 7.903 8.092 -0.189 RESID 98 (M): N 126.854 126.854 126.726 0.128 RESID 98 (M): HA 3.904 3.904 4.136 -0.232 RESID 98 (M): C 177.607 177.607 176.916 0.691 RESID 98 (M): CA 56.169 56.169 55.347 0.822 RESID 98 (M): CB 34.313 34.313 31.954 2.359 RESID 98 (M): H 9.388 9.388 9.017 0.371 RESID 99 (V): N 135.714 135.714 128.322 7.392 RESID 99 (V): HA 3.767 3.767 3.640 0.127 RESID 99 (V): C 177.330 177.330 177.252 0.078 RESID 99 (V): CA 65.802 65.802 66.752 -0.950 RESID 99 (V): CB 32.399 32.399 31.492 0.907 RESID 99 (V): H 10.155 10.155 8.777 1.378 RESID 100 (N): N 108.650 108.650 118.240 -9.590 RESID 100 (N): HA 4.104 4.104 4.213 -0.109 RESID 100 (N): C 174.261 174.261 176.888 -2.627 RESID 100 (N): CA 56.866 56.866 57.598 -0.732 RESID 100 (N): CB 34.997 34.997 37.597 -2.600 RESID 100 (N): H 9.728 9.728 7.625 2.103 RESID 101 (E): N 113.125 113.125 120.881 -7.756 RESID 101 (E): HA 3.673 3.673 3.883 -0.210 RESID 101 (E): C 176.245 176.245 178.017 -1.772 RESID 101 (E): CA 59.006 59.006 59.515 -0.509 RESID 101 (E): CB 31.192 31.192 29.558 1.634 RESID 101 (E): H 6.161 6.161 7.972 -1.811 RESID 102 (A): N 122.433 122.433 121.519 0.914 RESID 102 (A): HA 4.197 4.197 3.976 0.221 RESID 102 (A): C 179.545 179.545 179.562 -0.017 RESID 102 (A): CA 55.275 55.275 55.228 0.047 RESID 102 (A): CB 18.324 18.324 18.667 -0.343 RESID 102 (A): H 7.894 7.894 8.325 -0.431 RESID 103 (L): N 116.682 116.682 119.463 -2.781 RESID 103 (L): HA 3.349 3.349 3.807 -0.458 RESID 103 (L): C 178.733 178.733 178.446 0.287 RESID 103 (L): CA 58.063 58.063 57.719 0.344 RESID 103 (L): CB 44.934 44.934 42.162 2.772 RESID 103 (L): H 8.192 8.192 8.060 0.132 RESID 104 (V): N 116.622 116.622 118.588 -1.966 RESID 104 (V): HA 3.909 3.909 3.964 -0.055 RESID 104 (V): C 180.472 180.472 177.504 2.968 RESID 104 (V): CA 65.112 65.112 64.366 0.746 RESID 104 (V): CB 32.043 32.043 31.807 0.236 RESID 104 (V): H 6.893 6.893 8.337 -1.444 RESID 105 (R): N 122.916 122.916 118.874 4.042 RESID 105 (R): HA 4.223 4.223 4.498 -0.275 RESID 105 (R): C 175.960 175.960 177.858 -1.898 RESID 105 (R): CA 57.067 57.067 56.837 0.230 RESID 105 (R): CB 28.562 28.562 29.899 -1.337 RESID 105 (R): H 9.198 9.198 7.945 1.253 RESID 106 (Q): N 112.792 112.792 115.382 -2.590 RESID 106 (Q): HA 4.359 4.359 4.229 0.130 RESID 106 (Q): C 175.821 175.821 176.772 -0.951 RESID 106 (Q): CA 53.859 53.859 55.739 -1.880 RESID 106 (Q): CB 28.332 28.332 29.218 -0.886 RESID 106 (Q): H 7.259 7.259 7.851 -0.592 RESID 107 (G): N 107.032 107.032 106.128 0.904 RESID 107 (G): C 172.693 172.693 174.501 -1.808 RESID 107 (G): CA 46.492 46.492 45.536 0.956 RESID 107 (G): H 8.184 8.184 7.526 0.658 RESID 108 (L): N 115.000 115.000 119.728 -4.728 RESID 108 (L): HA 4.381 4.381 4.449 -0.068 RESID 108 (L): C 173.014 173.014 174.660 -1.646 RESID 108 (L): CA 53.389 53.389 53.701 -0.312 RESID 108 (L): CB 43.274 43.274 41.693 1.581 RESID 108 (L): H 7.750 7.750 8.050 -0.300 RESID 109 (A): N 113.642 113.642 117.866 -4.224 RESID 109 (A): HA 4.442 4.442 5.059 -0.617 RESID 109 (A): C 174.879 174.879 175.114 -0.235 RESID 109 (A): CA 50.538 50.538 51.237 -0.699 RESID 109 (A): CB 24.271 24.271 21.683 2.588 RESID 109 (A): H 7.114 7.114 7.217 -0.103 RESID 110 (K): N 118.413 118.413 117.598 0.815 RESID 110 (K): HA 5.136 5.136 4.925 0.211 RESID 110 (K): C 175.704 175.704 174.918 0.786 RESID 110 (K): CA 54.232 54.232 54.731 -0.499 RESID 110 (K): CB 35.382 35.382 36.131 -0.749 RESID 110 (K): H 8.187 8.187 8.453 -0.266 RESID 111 (V): N 122.160 122.160 121.884 0.276 RESID 111 (V): HA 4.614 4.614 4.561 0.053 RESID 111 (V): C 176.573 176.573 175.137 1.436 RESID 111 (V): CA 63.109 63.109 61.427 1.682 RESID 111 (V): CB 31.406 31.406 32.365 -0.959 RESID 111 (V): H 9.031 9.031 8.973 0.058 RESID 112 (A): N 131.550 131.550 132.622 -1.072 RESID 112 (A): HA 4.476 4.476 4.526 -0.050 RESID 112 (A): C 175.102 175.102 175.380 -0.278 RESID 112 (A): CA 51.320 51.320 50.895 0.425 RESID 112 (A): CB 21.735 21.735 21.218 0.516 RESID 112 (A): H 7.809 7.809 8.405 -0.596 RESID 113 (Y): N 121.894 121.894 117.898 3.996 RESID 113 (Y): HA 4.651 4.651 4.658 -0.007 RESID 113 (Y): C 174.863 174.863 174.738 0.125 RESID 113 (Y): CA 56.660 56.660 57.110 -0.450 RESID 113 (Y): CB 37.563 37.563 40.734 -3.171 RESID 113 (Y): H 8.492 8.492 8.182 0.310 RESID 114 (V): N 123.672 123.672 122.648 1.024 RESID 114 (V): HA 3.930 3.930 4.068 -0.138 RESID 114 (V): CA 62.703 62.703 62.399 0.304 RESID 114 (V): CB 33.495 33.495 33.029 0.466 RESID 114 (V): H 7.800 7.800 8.471 -0.671 RESID 115 (Y): N 123.223 123.223 116.672 6.551 RESID 115 (Y): HA 4.673 4.673 4.437 0.236 RESID 115 (Y): C 175.451 175.451 174.160 1.291 RESID 115 (Y): CA 56.944 56.944 56.309 0.634 RESID 115 (Y): CB 39.484 39.484 41.752 -2.268 RESID 115 (Y): H 8.378 8.378 7.381 0.997 RESID 116 (K): N 124.234 124.234 122.967 1.267 RESID 116 (K): HA 3.968 3.968 4.287 -0.319 RESID 116 (K): CA 57.835 57.835 57.602 0.233 RESID 116 (K): CB 31.949 31.949 31.853 0.096 RESID 116 (K): H 8.578 8.578 8.683 -0.105 RESID 117 (G): N 110.680 110.680 114.232 -3.552 RESID 117 (G): C 174.002 174.002 174.082 -0.080 RESID 117 (G): CA 45.400 45.400 45.140 0.260 RESID 117 (G): H 8.603 8.603 8.421 0.182 RESID 118 (N): N 120.803 120.803 125.474 -4.671 RESID 118 (N): HA 5.258 5.258 5.042 0.216 RESID 118 (N): C 174.128 174.128 174.109 0.019 RESID 118 (N): CA 51.406 51.406 53.002 -1.596 RESID 118 (N): CB 38.360 38.360 37.630 0.730 RESID 118 (N): H 8.020 8.020 8.237 -0.217 RESID 119 (N): N 116.575 116.575 118.357 -1.782 RESID 119 (N): HA 4.964 4.964 4.938 0.026 RESID 119 (N): C 178.301 178.301 176.148 2.153 RESID 119 (N): CA 51.963 51.963 53.556 -1.593 RESID 119 (N): CB 39.192 39.192 39.850 -0.658 RESID 119 (N): H 7.791 7.791 8.529 -0.738 RESID 120 (T): N 123.638 123.638 117.439 6.199 RESID 120 (T): HA 3.881 3.881 4.024 -0.143 RESID 120 (T): C 177.331 177.331 174.041 3.290 RESID 120 (T): CA 69.069 69.069 66.453 2.616 RESID 120 (T): CB 66.798 66.798 68.794 -1.996 RESID 120 (T): H 10.486 10.486 7.786 2.700 RESID 121 (H): N 112.406 112.406 115.451 -3.045 RESID 121 (H): HA 5.501 5.501 4.730 0.771 RESID 121 (H): C 174.720 174.720 174.718 0.002 RESID 121 (H): CA 53.301 53.301 54.960 -1.659 RESID 121 (H): CB 28.956 28.956 30.310 -1.354 RESID 121 (H): H 6.954 6.954 7.886 -0.932 RESID 122 (E): N 120.570 120.570 122.256 -1.686 RESID 122 (E): HA 3.792 3.792 3.988 -0.196 RESID 122 (E): C 177.526 177.526 177.958 -0.432 RESID 122 (E): CA 61.439 61.439 60.145 1.294 RESID 122 (E): CB 29.788 29.788 29.658 0.130 RESID 122 (E): H 7.550 7.550 8.293 -0.743 RESID 123 (Q): N 117.758 117.758 117.330 0.428 RESID 123 (Q): HA 4.046 4.046 4.117 -0.071 RESID 123 (Q): C 178.659 178.659 178.273 0.386 RESID 123 (Q): CA 59.688 59.688 58.446 1.242 RESID 123 (Q): CB 27.381 27.381 27.722 -0.341 RESID 123 (Q): H 8.932 8.932 8.513 0.419 RESID 124 (L): N 121.592 121.592 121.501 0.091 RESID 124 (L): HA 4.120 4.120 4.149 -0.029 RESID 124 (L): C 179.882 179.882 178.750 1.132 RESID 124 (L): CA 58.247 58.247 57.825 0.422 RESID 124 (L): CB 42.317 42.317 41.976 0.341 RESID 124 (L): H 7.862 7.862 7.821 0.041 RESID 125 (L): N 120.617 120.617 119.474 1.143 RESID 125 (L): HA 4.107 4.107 4.003 0.104 RESID 125 (L): C 178.796 178.796 178.851 -0.055 RESID 125 (L): CA 58.599 58.599 58.736 -0.137 RESID 125 (L): CB 40.975 40.975 41.607 -0.632 RESID 125 (L): H 7.940 7.940 7.787 0.153 RESID 126 (R): N 119.859 119.859 119.672 0.187 RESID 126 (R): HA 4.112 4.112 3.977 0.135 RESID 126 (R): C 179.839 179.839 178.307 1.532 RESID 126 (R): CA 60.004 60.004 59.453 0.551 RESID 126 (R): CB 29.205 29.205 29.576 -0.371 RESID 126 (R): H 9.028 9.028 8.814 0.214 RESID 127 (K): N 122.164 122.164 121.043 1.121 RESID 127 (K): HA 4.170 4.170 4.027 0.143 RESID 127 (K): CA 59.695 59.695 58.643 1.052 RESID 127 (K): CB 32.015 32.015 31.880 0.135 RESID 127 (K): H 8.191 8.191 8.296 -0.105 RESID 128 (A): N 123.083 123.083 121.483 1.600 RESID 128 (A): HA 4.284 4.284 4.018 0.266 RESID 128 (A): CA 55.044 55.044 55.214 -0.170 RESID 128 (A): CB 17.778 17.778 18.244 -0.466 RESID 128 (A): H 7.439 7.439 8.122 -0.683 RESID 129 (E): N 120.999 120.999 120.726 0.273 RESID 129 (E): HA 3.922 3.922 4.102 -0.180 RESID 129 (E): C 177.565 177.565 178.542 -0.977 RESID 129 (E): CA 59.139 59.139 59.339 -0.200 RESID 129 (E): CB 31.269 31.269 29.723 1.546 RESID 129 (E): H 8.414 8.414 8.612 -0.198 RESID 130 (A): N 119.599 119.599 121.206 -1.607 RESID 130 (A): HA 3.899 3.899 3.755 0.144 RESID 130 (A): C 181.135 181.135 179.723 1.412 RESID 130 (A): CA 54.863 54.863 55.008 -0.145 RESID 130 (A): CB 17.769 17.769 17.834 -0.065 RESID 130 (A): H 8.060 8.060 8.282 -0.222 RESID 131 (Q): N 118.451 118.451 119.402 -0.951 RESID 131 (Q): HA 4.034 4.034 3.958 0.076 RESID 131 (Q): C 177.391 177.391 177.800 -0.409 RESID 131 (Q): CA 58.663 58.663 58.634 0.029 RESID 131 (Q): CB 28.102 28.102 28.427 -0.325 RESID 131 (Q): H 7.599 7.599 8.267 -0.668 RESID 132 (A): N 123.095 123.095 121.373 1.722 RESID 132 (A): HA 3.984 3.984 4.074 -0.090 RESID 132 (A): C 179.611 179.611 179.414 0.197 RESID 132 (A): CA 55.764 55.764 54.864 0.900 RESID 132 (A): CB 18.557 18.557 18.460 0.097 RESID 132 (A): H 8.031 8.031 8.098 -0.067 RESID 133 (K): N 117.258 117.258 118.749 -1.491 RESID 133 (K): HA 3.461 3.461 3.624 -0.163 RESID 133 (K): C 180.894 180.894 179.417 1.477 RESID 133 (K): CA 59.571 59.571 59.085 0.486 RESID 133 (K): CB 32.423 32.423 32.095 0.328 RESID 133 (K): H 8.226 8.226 8.024 0.202 RESID 134 (K): N 122.279 122.279 117.413 4.866 RESID 134 (K): HA 4.009 4.009 4.272 -0.263 RESID 134 (K): C 178.729 178.729 178.157 0.572 RESID 134 (K): CA 59.212 59.212 58.072 1.139 RESID 134 (K): CB 32.087 32.087 31.793 0.294 RESID 134 (K): H 7.817 7.817 8.011 -0.194 RESID 135 (E): N 116.338 116.338 118.554 -2.216 RESID 135 (E): HA 4.091 4.091 4.251 -0.160 RESID 135 (E): C 174.666 174.666 176.905 -2.239 RESID 135 (E): CA 56.560 56.560 57.247 -0.687 RESID 135 (E): CB 29.941 29.941 30.373 -0.432 RESID 135 (E): H 7.657 7.657 8.000 -0.343 RESID 136 (K): N 116.887 116.887 116.566 0.321 RESID 136 (K): HA 3.600 3.600 4.136 -0.536 RESID 136 (K): C 175.151 175.151 174.984 0.167 RESID 136 (K): CA 56.863 56.863 56.672 0.191 RESID 136 (K): CB 29.098 29.098 29.630 -0.532 RESID 136 (K): H 7.885 7.885 8.049 -0.164 RESID 137 (L): N 117.258 117.258 121.712 -4.454 RESID 137 (L): HA 4.229 4.229 4.601 -0.372 RESID 137 (L): C 178.664 178.664 177.501 1.163 RESID 137 (L): CA 55.100 55.100 54.061 1.039 RESID 137 (L): CB 44.142 44.142 43.078 1.063 RESID 137 (L): H 7.722 7.722 8.547 -0.825 RESID 138 (N): N 119.244 119.244 122.537 -3.293 RESID 138 (N): HA 3.985 3.985 4.161 -0.176 RESID 138 (N): C 176.547 176.547 177.289 -0.742 RESID 138 (N): CA 56.458 56.458 56.626 -0.168 RESID 138 (N): CB 38.752 38.752 36.765 1.987 RESID 138 (N): H 9.144 9.144 8.989 0.155 RESID 139 (I): N 124.011 124.011 115.575 8.436 RESID 139 (I): HA 3.368 3.368 3.532 -0.164 RESID 139 (I): C 175.472 175.472 178.029 -2.557 RESID 139 (I): CA 65.649 65.649 63.911 1.738 RESID 139 (I): CB 37.186 37.186 36.995 0.191 RESID 139 (I): H 8.423 8.423 7.214 1.209 RESID 140 (W): N 119.723 119.723 120.230 -0.507 RESID 140 (W): HA 4.932 4.932 5.094 -0.162 RESID 140 (W): C 176.277 176.277 176.910 -0.633 RESID 140 (W): CA 55.044 55.044 57.024 -1.980 RESID 140 (W): CB 29.976 29.976 29.807 0.169 RESID 140 (W): H 7.839 7.839 7.891 -0.052 RESID 141 (S): N 116.042 116.042 112.596 3.446 RESID 141 (S): HA 4.288 4.288 4.647 -0.359 RESID 141 (S): C 175.270 175.270 174.731 0.539 RESID 141 (S): CA 59.847 59.847 58.940 0.907 RESID 141 (S): CB 64.422 64.422 64.304 0.118 RESID 141 (S): H 8.099 8.099 7.767 0.332 RESID 142 (E): N 121.141 121.141 120.416 0.725 RESID 142 (E): HA 4.488 4.488 4.217 0.271 RESID 142 (E): C 176.249 176.249 176.673 -0.424 RESID 142 (E): CA 56.047 56.047 58.185 -2.138 RESID 142 (E): CB 30.264 30.264 29.932 0.332 RESID 142 (E): H 7.900 7.900 7.673 0.227 RESID 143 (D): N 121.032 121.032 116.435 4.597 RESID 143 (D): HA 4.673 4.673 4.576 0.097 RESID 143 (D): C 176.103 176.103 176.276 -0.173 RESID 143 (D): CA 54.669 54.669 54.828 -0.160 RESID 143 (D): CB 41.044 41.044 40.932 0.112 RESID 143 (D): H 8.360 8.360 7.935 0.425 RESID 144 (N): N 119.258 119.258 120.193 -0.935 RESID 144 (N): HA 4.821 4.821 4.503 0.318 RESID 144 (N): C 175.291 175.291 176.632 -1.341 RESID 144 (N): CA 53.239 53.239 55.192 -1.953 RESID 144 (N): CB 39.067 39.067 37.735 1.332 RESID 144 (N): H 8.392 8.392 8.592 -0.200 RESID 145 (A): N 123.960 123.960 122.206 1.754 RESID 145 (A): HA 4.358 4.358 4.242 0.116 RESID 145 (A): C 177.736 177.736 178.165 -0.429 RESID 145 (A): CA 53.042 53.042 53.482 -0.440 RESID 145 (A): CB 19.247 19.247 19.649 -0.402 RESID 145 (A): H 8.252 8.252 8.318 -0.066 RESID 146 (D): N 118.807 118.807 114.136 4.671 RESID 146 (D): HA 4.710 4.710 4.291 0.419 RESID 146 (D): C 176.455 176.455 175.988 0.467 RESID 146 (D): CA 54.246 54.246 55.985 -1.739 RESID 146 (D): CB 41.036 41.036 40.510 0.526 RESID 146 (D): H 8.347 8.347 8.125 0.222 RESID 147 (S): N 115.948 115.948 109.385 6.563 RESID 147 (S): HA 4.504 4.504 4.516 -0.012 RESID 147 (S): C 175.272 175.272 173.417 1.855 RESID 147 (S): CA 58.686 58.686 59.575 -0.889 RESID 147 (S): CB 63.992 63.992 65.201 -1.209 RESID 147 (S): H 8.214 8.214 8.324 -0.110 RESID 148 (G): N 111.053 111.053 109.822 1.231 RESID 148 (G): CA 45.548 45.548 45.998 -0.451 RESID 148 (G): H 8.471 8.471 7.385 1.086 N HA C CA CB H RESID 3 (S): 2.241 -0.136 0.751 0.918 -2.141 0.874 RESID 4 (T): 0.160 0.322 -0.342 -2.815 0.456 0.101 RESID 5 (K): 3.172 0.053 ----- 1.155 0.340 0.638 RESID 6 (K): ----- -0.145 1.374 -0.161 1.425 ----- RESID 7 (L): -1.916 0.116 1.162 1.402 -3.651 0.034 RESID 8 (H): -0.805 0.173 -0.499 -0.204 0.067 0.579 RESID 9 (K): -0.752 -0.238 0.832 0.662 -0.092 -0.255 RESID 10 (E): -0.252 0.079 ----- 0.072 -0.376 -0.016 RESID 11 (P): ----- 0.115 0.291 0.789 0.577 ----- RESID 12 (A): -5.850 -0.581 0.031 1.121 1.141 -0.961 RESID 13 (T): -5.839 0.111 0.527 -0.746 -0.908 -0.480 RESID 14 (L): -2.738 -0.070 ----- 0.730 1.231 0.307 RESID 15 (I): -2.118 0.044 0.542 1.482 -0.919 -0.386 RESID 16 (K): -4.550 0.006 -0.251 0.751 0.036 -0.026 RESID 17 (A): 0.293 -0.015 -0.720 -0.163 -1.181 0.939 RESID 18 (I): 0.939 -0.113 -1.984 -0.252 -0.879 -0.643 RESID 19 (D): 1.733 -0.358 0.245 -0.272 -3.885 -0.136 RESID 20 (G): -5.129 ----- -1.841 1.130 ----- 0.819 RESID 21 (D): -11.589 0.469 -0.160 -3.867 -1.637 -0.181 RESID 22 (T): 1.131 0.101 0.922 0.617 -1.490 0.175 RESID 23 (V): -4.370 -0.106 -1.877 -0.288 0.211 -0.303 RESID 24 (K): 4.019 0.130 -0.371 0.468 0.489 0.412 RESID 25 (L): 2.633 -0.072 -1.082 0.193 -0.553 -0.161 RESID 26 (M): 0.285 0.022 0.552 0.099 -1.257 0.425 RESID 27 (Y): 0.417 0.015 -1.704 0.018 2.607 -0.526 RESID 28 (K): -2.158 -0.172 1.502 -0.105 -1.405 0.534 RESID 29 (G): 0.292 ----- -0.412 0.787 ----- 0.002 RESID 30 (Q): -0.541 0.247 ----- -0.053 0.282 -0.421 RESID 31 (P): ----- -0.125 1.256 -0.185 -0.377 ----- RESID 32 (M): 0.940 -0.122 0.135 0.936 -0.734 0.253 RESID 33 (T): 1.010 -0.397 -1.563 1.033 0.381 0.362 RESID 34 (F): -2.677 0.411 -0.645 -1.459 2.367 0.056 RESID 35 (R): 1.849 0.044 0.283 -1.170 -1.379 0.313 RESID 36 (L): -3.790 0.071 ----- 0.712 0.458 -0.587 RESID 37 (L): -3.180 -0.208 -1.986 -0.823 1.873 0.032 RESID 38 (L): -5.799 0.022 -0.904 1.305 1.062 -0.241 RESID 39 (V): -10.749 0.501 0.144 -2.117 0.747 -0.487 RESID 40 (D): -4.648 0.181 1.509 0.986 0.591 -0.196 RESID 41 (T): -4.926 -0.109 ----- -1.000 -1.323 0.162 RESID 42 (P): ----- 0.043 ----- 0.535 0.572 ----- RESID 43 (E): -3.638 0.311 -0.432 0.433 1.494 0.041 RESID 44 (T): -6.287 0.177 0.771 -0.998 1.204 -0.995 RESID 45 (K): -2.524 0.097 -0.323 1.747 0.218 0.366 RESID 46 (H): 3.018 -0.124 ----- 1.256 3.822 0.012 RESID 47 (P): ----- 0.070 ----- 0.276 1.147 ----- RESID 48 (K): -3.923 -0.288 2.544 1.942 -3.210 0.723 RESID 49 (K): 3.744 -0.764 1.147 2.374 -1.931 0.380 RESID 50 (G): 1.962 ----- -0.139 0.283 ----- 0.399 RESID 51 (V): -0.370 0.042 ----- 0.090 0.881 -0.311 RESID 52 (E): 4.206 -0.198 ----- 2.219 -2.375 0.955 RESID 53 (K): ----- -0.087 ----- 0.891 2.785 ----- RESID 54 (Y): ----- -0.150 0.114 3.447 -1.631 ----- RESID 55 (G): -0.347 ----- ----- 1.672 ----- -0.083 RESID 56 (P): ----- 0.190 ----- -0.499 0.587 ----- RESID 57 (E): ----- -0.151 0.701 1.737 -0.499 ----- RESID 58 (A): 0.542 0.188 -0.646 0.237 -0.048 0.452 RESID 59 (S): -2.562 -0.393 -2.187 -0.198 -0.270 -0.454 RESID 60 (A): -0.435 -0.034 0.121 0.509 -0.062 0.488 RESID 61 (F): 1.302 -0.149 1.000 -0.337 0.452 -0.497 RESID 62 (T): 3.430 -0.306 -1.895 -0.300 -0.184 -0.195 RESID 63 (K): -1.544 -0.291 -4.696 0.399 0.700 -0.483 RESID 64 (K): -2.513 -0.043 -0.037 0.455 0.523 -0.060 RESID 65 (M): -2.941 -0.043 0.647 0.302 -0.175 -0.392 RESID 66 (V): -7.992 0.487 0.148 -1.598 0.636 -0.157 RESID 67 (E): 1.742 -0.062 -0.170 -0.007 -0.725 0.457 RESID 68 (N): -2.266 0.060 -0.641 -0.306 0.009 -0.866 RESID 69 (A): -1.389 0.176 0.526 -0.966 0.311 -1.173 RESID 70 (K): 3.960 0.070 1.063 1.248 -1.253 0.694 RESID 71 (K): -0.326 0.192 0.439 -0.035 2.380 1.408 RESID 72 (I): 1.459 0.344 0.615 -2.183 0.140 0.347 RESID 73 (E): -4.457 -0.104 -0.627 -0.507 2.358 -0.295 RESID 74 (V): 2.960 -0.460 0.441 0.233 -0.857 0.437 RESID 75 (E): 2.868 -0.229 -0.071 0.126 2.271 -0.346 RESID 76 (F): 0.117 0.197 0.035 -0.766 0.425 0.485 RESID 77 (D): 0.124 0.594 1.034 -1.542 0.759 0.768 RESID 78 (K): 1.338 -0.127 0.731 1.031 0.551 2.039 RESID 79 (G): 3.368 ----- -0.184 -0.742 ----- -0.455 RESID 80 (Q): 6.940 -0.180 ----- 2.376 -1.548 0.154 RESID 81 (R): 6.440 -0.405 0.581 2.408 0.163 0.340 RESID 82 (T): -3.790 0.165 1.384 -1.765 0.589 -0.190 RESID 83 (D): -4.319 -0.795 0.584 -1.444 -0.527 -0.617 RESID 84 (K): -3.309 0.170 -0.745 -0.773 -0.049 -0.379 RESID 85 (Y): 0.566 0.067 1.026 -0.475 -0.127 0.209 RESID 86 (G): -0.129 ----- 0.511 0.162 ----- 0.147 RESID 87 (R): 2.706 -0.175 ----- 1.259 -0.684 0.791 RESID 88 (G): -1.106 ----- -1.407 0.654 ----- -0.077 RESID 89 (L): -3.805 0.382 0.065 -1.557 1.262 -0.124 RESID 90 (A): -8.234 0.322 ----- -0.857 2.286 -0.362 RESID 91 (Y): 3.129 -0.110 ----- 0.021 -3.432 0.219 RESID 92 (I): -1.153 0.239 ----- -0.578 -2.584 -1.003 RESID 93 (Y): -1.621 -0.012 -0.104 0.637 0.299 0.252 RESID 94 (A): -1.021 0.251 -1.325 -0.359 1.923 0.131 RESID 95 (D): 2.597 0.168 -0.076 0.915 -0.855 0.250 RESID 96 (G): 0.094 ----- -0.480 0.357 ----- 1.212 RESID 97 (K): -1.648 0.257 -0.062 -0.636 0.404 -0.189 RESID 98 (M): 0.128 -0.232 0.691 0.822 2.359 0.371 RESID 99 (V): 7.392 0.127 0.078 -0.950 0.907 1.378 RESID 100 (N): -9.590 -0.109 -2.627 -0.732 -2.600 2.103 RESID 101 (E): -7.756 -0.210 -1.772 -0.509 1.634 -1.811 RESID 102 (A): 0.914 0.221 -0.017 0.047 -0.343 -0.431 RESID 103 (L): -2.781 -0.458 0.287 0.344 2.772 0.132 RESID 104 (V): -1.966 -0.055 2.968 0.746 0.236 -1.444 RESID 105 (R): 4.042 -0.275 -1.898 0.230 -1.337 1.253 RESID 106 (Q): -2.590 0.130 -0.951 -1.880 -0.886 -0.592 RESID 107 (G): 0.904 ----- -1.808 0.956 ----- 0.658 RESID 108 (L): -4.728 -0.068 -1.646 -0.312 1.581 -0.300 RESID 109 (A): -4.224 -0.617 -0.235 -0.699 2.588 -0.103 RESID 110 (K): 0.815 0.211 0.786 -0.499 -0.749 -0.266 RESID 111 (V): 0.276 0.053 1.436 1.682 -0.959 0.058 RESID 112 (A): -1.072 -0.050 -0.278 0.425 0.516 -0.596 RESID 113 (Y): 3.996 -0.007 0.125 -0.450 -3.171 0.310 RESID 114 (V): 1.024 -0.138 ----- 0.304 0.466 -0.671 RESID 115 (Y): 6.551 0.236 1.291 0.634 -2.268 0.997 RESID 116 (K): 1.267 -0.319 ----- 0.233 0.096 -0.105 RESID 117 (G): -3.552 ----- -0.080 0.260 ----- 0.182 RESID 118 (N): -4.671 0.216 0.019 -1.596 0.730 -0.217 RESID 119 (N): -1.782 0.026 2.153 -1.593 -0.658 -0.738 RESID 120 (T): 6.199 -0.143 3.290 2.616 -1.996 2.700 RESID 121 (H): -3.045 0.771 0.002 -1.659 -1.354 -0.932 RESID 122 (E): -1.686 -0.196 -0.432 1.294 0.130 -0.743 RESID 123 (Q): 0.428 -0.071 0.386 1.242 -0.341 0.419 RESID 124 (L): 0.091 -0.029 1.132 0.422 0.341 0.041 RESID 125 (L): 1.143 0.104 -0.055 -0.137 -0.632 0.153 RESID 126 (R): 0.187 0.135 1.532 0.551 -0.371 0.214 RESID 127 (K): 1.121 0.143 ----- 1.052 0.135 -0.105 RESID 128 (A): 1.600 0.266 ----- -0.170 -0.466 -0.683 RESID 129 (E): 0.273 -0.180 -0.977 -0.200 1.546 -0.198 RESID 130 (A): -1.607 0.144 1.412 -0.145 -0.065 -0.222 RESID 131 (Q): -0.951 0.076 -0.409 0.029 -0.325 -0.668 RESID 132 (A): 1.722 -0.090 0.197 0.900 0.097 -0.067 RESID 133 (K): -1.491 -0.163 1.477 0.486 0.328 0.202 RESID 134 (K): 4.866 -0.263 0.572 1.139 0.294 -0.194 RESID 135 (E): -2.216 -0.160 -2.239 -0.687 -0.432 -0.343 RESID 136 (K): 0.321 -0.536 0.167 0.191 -0.532 -0.164 RESID 137 (L): -4.454 -0.372 1.163 1.039 1.063 -0.825 RESID 138 (N): -3.293 -0.176 -0.742 -0.168 1.987 0.155 RESID 139 (I): 8.436 -0.164 -2.557 1.738 0.191 1.209 RESID 140 (W): -0.507 -0.162 -0.633 -1.980 0.169 -0.052 RESID 141 (S): 3.446 -0.359 0.539 0.907 0.118 0.332 RESID 142 (E): 0.725 0.271 -0.424 -2.138 0.332 0.227 RESID 143 (D): 4.597 0.097 -0.173 -0.160 0.112 0.425 RESID 144 (N): -0.935 0.318 -1.341 -1.953 1.332 -0.200 RESID 145 (A): 1.754 0.116 -0.429 -0.440 -0.402 -0.066 RESID 146 (D): 4.671 0.419 0.467 -1.739 0.526 0.222 RESID 147 (S): 6.563 -0.012 1.855 -0.889 -1.209 -0.110 RESID 148 (G): 1.231 ----- ----- -0.451 ----- 1.086 DATA CS_STAT_INFO N RMS: 3.623 ppm Count: 137 Average Difference: 0.485 +/- 3.603 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 158 Average Difference: -0.009 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 123 Average Difference: 0.018 +/- 1.182 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 147 Average Difference: -0.073 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.367 ppm Count: 136 Average Difference: -0.017 +/- 1.372 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 137 Average Difference: -0.054 +/- 0.647 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.482 4.482 4.255 0.227 RESID 2 (T): C 174.407 174.407 173.250 1.157 RESID 2 (T): CA 62.030 62.030 61.966 0.064 RESID 2 (T): CB 69.882 69.882 69.135 0.748 RESID 3 (S): N 118.622 118.622 119.674 -1.052 RESID 3 (S): HA 4.640 4.640 4.712 -0.072 RESID 3 (S): C 174.835 174.835 175.498 -0.663 RESID 3 (S): CA 58.043 58.043 58.013 0.030 RESID 3 (S): CB 63.970 63.970 64.153 -0.184 RESID 3 (S): H 8.500 8.500 8.519 -0.019 RESID 4 (T): N 116.700 116.700 115.499 1.201 RESID 4 (T): HA 4.423 4.423 4.267 0.156 RESID 4 (T): C 174.484 174.484 174.256 0.228 RESID 4 (T): CA 61.829 61.829 62.364 -0.535 RESID 4 (T): CB 69.667 69.667 69.362 0.305 RESID 4 (T): H 8.289 8.289 8.596 -0.307 RESID 5 (K): N 123.916 123.916 120.657 3.259 RESID 5 (K): HA 4.417 4.417 3.936 0.481 RESID 5 (K): CA 56.301 56.301 57.476 -1.175 RESID 5 (K): CB 33.006 33.006 32.123 0.883 RESID 5 (K): H 8.328 8.328 7.889 0.439 RESID 6 (K): HA 4.411 4.411 4.524 -0.113 RESID 6 (K): C 176.372 176.372 176.200 0.172 RESID 6 (K): CA 56.009 56.009 55.538 0.471 RESID 6 (K): CB 33.465 33.465 33.891 -0.426 RESID 7 (L): N 122.350 122.350 122.043 0.307 RESID 7 (L): HA 4.590 4.590 4.345 0.245 RESID 7 (L): C 176.841 176.841 176.474 0.367 RESID 7 (L): CA 54.618 54.618 53.903 0.715 RESID 7 (L): CB 41.585 41.585 43.136 -1.551 RESID 7 (L): H 8.361 8.361 8.296 0.065 RESID 8 (H): N 118.230 118.230 116.616 1.614 RESID 8 (H): HA 5.049 5.049 4.927 0.122 RESID 8 (H): C 173.507 173.507 174.136 -0.629 RESID 8 (H): CA 54.914 54.914 54.600 0.314 RESID 8 (H): CB 31.022 31.022 31.275 -0.253 RESID 8 (H): H 8.898 8.898 8.383 0.515 RESID 9 (K): N 124.021 124.021 126.171 -2.150 RESID 9 (K): HA 4.833 4.833 5.116 -0.283 RESID 9 (K): C 176.474 176.474 176.687 -0.213 RESID 9 (K): CA 56.061 56.061 56.167 -0.106 RESID 9 (K): CB 34.632 34.632 33.329 1.303 RESID 9 (K): H 8.525 8.525 8.737 -0.212 RESID 10 (E): N 122.999 122.999 125.063 -2.064 RESID 10 (E): HA 5.096 5.096 4.879 0.217 RESID 10 (E): CA 53.325 53.325 54.157 -0.832 RESID 10 (E): CB 33.120 33.120 33.653 -0.533 RESID 10 (E): H 9.418 9.418 9.245 0.173 RESID 11 (P): HA 4.962 4.962 5.131 -0.169 RESID 11 (P): C 175.482 175.482 175.372 0.110 RESID 11 (P): CA 63.174 63.174 62.093 1.081 RESID 11 (P): CB 33.036 33.036 32.804 0.232 RESID 12 (A): N 119.908 119.908 123.094 -3.186 RESID 12 (A): HA 5.054 5.054 5.648 -0.594 RESID 12 (A): C 175.561 175.561 175.578 -0.017 RESID 12 (A): CA 51.587 51.587 50.621 0.966 RESID 12 (A): CB 24.660 24.660 23.362 1.298 RESID 12 (A): H 8.125 8.125 9.125 -1.000 RESID 13 (T): N 109.028 109.028 116.045 -7.017 RESID 13 (T): HA 4.752 4.752 4.667 0.085 RESID 13 (T): C 174.132 174.132 173.982 0.150 RESID 13 (T): CA 60.511 60.511 61.021 -0.510 RESID 13 (T): CB 71.499 71.499 71.462 0.037 RESID 13 (T): H 8.109 8.109 8.543 -0.434 RESID 14 (L): N 125.279 125.279 129.273 -3.994 RESID 14 (L): HA 4.175 4.175 4.256 -0.081 RESID 14 (L): CA 56.759 56.759 55.834 0.925 RESID 14 (L): CB 43.000 43.000 41.591 1.409 RESID 14 (L): H 9.200 9.200 8.881 0.319 RESID 15 (I): N 125.098 125.098 127.463 -2.365 RESID 15 (I): HA 4.279 4.279 4.200 0.079 RESID 15 (I): C 175.938 175.938 175.488 0.450 RESID 15 (I): CA 64.070 64.070 62.721 1.349 RESID 15 (I): CB 38.936 38.936 39.559 -0.623 RESID 15 (I): H 8.455 8.455 8.973 -0.518 RESID 16 (K): N 114.598 114.598 119.032 -4.434 RESID 16 (K): HA 4.484 4.484 4.452 0.032 RESID 16 (K): C 174.173 174.173 174.436 -0.263 RESID 16 (K): CA 56.453 56.453 55.650 0.803 RESID 16 (K): CB 35.764 35.764 35.498 0.266 RESID 16 (K): H 8.113 8.113 8.118 -0.005 RESID 17 (A): N 129.739 129.739 130.763 -1.024 RESID 17 (A): HA 4.514 4.514 4.444 0.070 RESID 17 (A): C 175.715 175.715 176.883 -1.168 RESID 17 (A): CA 52.382 52.382 52.681 -0.299 RESID 17 (A): CB 18.396 18.396 18.858 -0.462 RESID 17 (A): H 9.518 9.518 8.890 0.628 RESID 18 (I): N 123.773 123.773 124.187 -0.414 RESID 18 (I): HA 4.142 4.142 4.123 0.019 RESID 18 (I): C 175.319 175.319 177.598 -2.279 RESID 18 (I): CA 63.271 63.271 64.174 -0.903 RESID 18 (I): CB 38.304 38.304 38.924 -0.620 RESID 18 (I): H 8.068 8.068 8.883 -0.815 RESID 19 (D): N 119.123 119.123 116.358 2.765 RESID 19 (D): HA 4.694 4.694 4.883 -0.189 RESID 19 (D): C 176.994 176.994 176.808 0.186 RESID 19 (D): CA 53.808 53.808 54.147 -0.339 RESID 19 (D): CB 39.792 39.792 43.817 -4.025 RESID 19 (D): H 8.355 8.355 8.337 0.018 RESID 20 (G): N 104.035 104.035 110.015 -5.980 RESID 20 (G): C 173.282 173.282 174.856 -1.574 RESID 20 (G): CA 47.507 47.507 45.986 1.520 RESID 20 (G): H 8.663 8.663 7.813 0.850 RESID 21 (D): N 110.701 110.701 126.873 -16.172 RESID 21 (D): HA 4.992 4.992 4.791 0.201 RESID 21 (D): C 174.957 174.957 174.725 0.232 RESID 21 (D): CA 51.485 51.485 53.139 -1.654 RESID 21 (D): CB 39.655 39.655 39.739 -0.083 RESID 21 (D): H 7.874 7.874 8.052 -0.178 RESID 22 (T): N 115.354 115.354 111.443 3.911 RESID 22 (T): HA 5.674 5.674 5.441 0.233 RESID 22 (T): C 174.220 174.220 172.955 1.265 RESID 22 (T): CA 61.689 61.689 61.605 0.084 RESID 22 (T): CB 70.238 70.238 70.843 -0.605 RESID 22 (T): H 7.612 7.612 7.669 -0.057 RESID 23 (V): N 119.549 119.549 124.366 -4.817 RESID 23 (V): HA 4.677 4.677 4.655 0.022 RESID 23 (V): C 172.225 172.225 174.291 -2.066 RESID 23 (V): CA 60.054 60.054 61.651 -1.597 RESID 23 (V): CB 36.323 36.323 35.808 0.515 RESID 23 (V): H 9.062 9.062 9.279 -0.217 RESID 24 (K): N 127.206 127.206 127.412 -0.206 RESID 24 (K): HA 5.466 5.466 5.214 0.252 RESID 24 (K): C 175.280 175.280 175.794 -0.514 RESID 24 (K): CA 55.910 55.910 56.089 -0.179 RESID 24 (K): CB 34.644 34.644 33.197 1.448 RESID 24 (K): H 9.493 9.493 9.198 0.295 RESID 25 (L): N 127.186 127.186 125.180 2.006 RESID 25 (L): HA 5.264 5.264 5.398 -0.134 RESID 25 (L): C 174.627 174.627 175.956 -1.329 RESID 25 (L): CA 53.127 53.127 52.809 0.318 RESID 25 (L): CB 45.613 45.613 46.004 -0.391 RESID 25 (L): H 9.437 9.437 9.546 -0.109 RESID 26 (M): N 122.117 122.117 122.510 -0.393 RESID 26 (M): HA 4.902 4.902 4.944 -0.042 RESID 26 (M): C 175.255 175.255 174.613 0.642 RESID 26 (M): CA 54.677 54.677 55.229 -0.552 RESID 26 (M): CB 31.535 31.535 33.239 -1.704 RESID 26 (M): H 9.588 9.588 9.136 0.452 RESID 27 (Y): N 129.782 129.782 128.573 1.209 RESID 27 (Y): HA 5.092 5.092 5.034 0.058 RESID 27 (Y): C 173.942 173.942 175.111 -1.169 RESID 27 (Y): CA 56.815 56.815 56.823 -0.008 RESID 27 (Y): CB 41.879 41.879 42.008 -0.128 RESID 27 (Y): H 9.119 9.119 9.528 -0.409 RESID 28 (K): N 127.348 127.348 129.807 -2.459 RESID 28 (K): HA 3.635 3.635 3.625 0.010 RESID 28 (K): C 177.023 177.023 175.635 1.388 RESID 28 (K): CA 57.440 57.440 57.500 -0.060 RESID 28 (K): CB 29.652 29.652 31.468 -1.817 RESID 28 (K): H 9.333 9.333 9.221 0.112 RESID 29 (G): N 102.375 102.375 103.591 -1.216 RESID 29 (G): C 173.798 173.798 174.121 -0.323 RESID 29 (G): CA 45.520 45.520 44.899 0.621 RESID 29 (G): H 8.458 8.458 8.377 0.081 RESID 30 (Q): N 118.999 118.999 117.288 1.711 RESID 30 (Q): HA 5.084 5.084 4.859 0.225 RESID 30 (Q): CA 52.423 52.423 52.094 0.329 RESID 30 (Q): CB 31.475 31.475 30.414 1.061 RESID 30 (Q): H 7.855 7.855 8.253 -0.398 RESID 31 (P): HA 4.918 4.918 4.815 0.103 RESID 31 (P): C 177.349 177.349 175.856 1.493 RESID 31 (P): CA 62.618 62.618 63.041 -0.423 RESID 31 (P): CB 31.903 31.903 32.012 -0.109 RESID 32 (M): N 125.934 125.934 125.339 0.595 RESID 32 (M): HA 4.695 4.695 4.872 -0.177 RESID 32 (M): C 174.400 174.400 174.488 -0.088 RESID 32 (M): CA 55.951 55.951 54.671 1.280 RESID 32 (M): CB 37.053 37.053 37.615 -0.562 RESID 32 (M): H 9.616 9.616 9.352 0.264 RESID 33 (T): N 123.785 123.785 123.608 0.177 RESID 33 (T): HA 4.608 4.608 4.640 -0.032 RESID 33 (T): C 172.988 172.988 174.308 -1.320 RESID 33 (T): CA 63.782 63.782 62.824 0.958 RESID 33 (T): CB 68.472 68.472 68.240 0.232 RESID 33 (T): H 8.964 8.964 8.757 0.207 RESID 34 (F): N 125.608 125.608 128.511 -2.903 RESID 34 (F): HA 5.065 5.065 4.520 0.545 RESID 34 (F): C 173.983 173.983 175.287 -1.304 RESID 34 (F): CA 57.259 57.259 59.212 -1.953 RESID 34 (F): CB 42.491 42.491 39.942 2.549 RESID 34 (F): H 9.592 9.592 9.751 -0.159 RESID 35 (R): N 122.822 122.822 120.900 1.922 RESID 35 (R): HA 5.309 5.309 4.688 0.621 RESID 35 (R): C 175.314 175.314 175.180 0.134 RESID 35 (R): CA 52.407 52.407 53.587 -1.180 RESID 35 (R): CB 32.713 32.713 33.273 -0.560 RESID 35 (R): H 9.564 9.564 9.038 0.526 RESID 36 (L): N 122.916 122.916 127.921 -5.005 RESID 36 (L): HA 4.430 4.430 4.134 0.296 RESID 36 (L): CA 55.448 55.448 54.425 1.023 RESID 36 (L): CB 41.818 41.818 41.435 0.383 RESID 36 (L): H 8.405 8.405 8.356 0.049 RESID 37 (L): N 124.886 124.886 126.424 -1.538 RESID 37 (L): HA 4.003 4.003 4.001 0.002 RESID 37 (L): C 175.160 175.160 177.077 -1.917 RESID 37 (L): CA 55.710 55.710 56.051 -0.341 RESID 37 (L): CB 44.493 44.493 41.154 3.339 RESID 37 (L): H 7.790 7.790 7.651 0.139 RESID 38 (L): N 112.478 112.478 118.648 -6.170 RESID 38 (L): HA 4.207 4.207 4.048 0.159 RESID 38 (L): C 174.912 174.912 175.415 -0.503 RESID 38 (L): CA 57.024 57.024 55.522 1.502 RESID 38 (L): CB 40.696 40.696 39.539 1.157 RESID 38 (L): H 8.427 8.427 8.553 -0.126 RESID 39 (V): N 109.163 109.163 120.079 -10.916 RESID 39 (V): HA 5.233 5.233 4.968 0.265 RESID 39 (V): C 174.471 174.471 174.175 0.296 RESID 39 (V): CA 59.038 59.038 60.588 -1.550 RESID 39 (V): CB 35.158 35.158 35.845 -0.687 RESID 39 (V): H 7.051 7.051 7.428 -0.377 RESID 40 (D): N 123.141 123.141 126.560 -3.419 RESID 40 (D): HA 5.102 5.102 5.073 0.029 RESID 40 (D): C 176.364 176.364 175.966 0.398 RESID 40 (D): CA 53.329 53.329 52.196 1.133 RESID 40 (D): CB 43.165 43.165 43.168 -0.003 RESID 40 (D): H 8.909 8.909 9.055 -0.146 RESID 41 (T): N 117.323 117.323 118.629 -1.306 RESID 41 (T): HA 4.826 4.826 5.297 -0.471 RESID 41 (T): CA 58.999 58.999 59.425 -0.426 RESID 41 (T): CB 68.107 68.107 68.343 -0.236 RESID 41 (T): H 8.137 8.137 7.856 0.281 RESID 42 (P): HA 4.463 4.463 4.604 -0.141 RESID 42 (P): CA 63.196 63.196 62.572 0.624 RESID 42 (P): CB 32.162 32.162 33.041 -0.879 RESID 43 (E): N 121.674 121.674 116.609 5.065 RESID 43 (E): HA 4.426 4.426 4.655 -0.229 RESID 43 (E): C 176.472 176.472 175.692 0.780 RESID 43 (E): CA 56.377 56.377 54.896 1.481 RESID 43 (E): CB 31.043 31.043 31.747 -0.704 RESID 43 (E): H 8.511 8.511 8.308 0.203 RESID 44 (T): N 113.782 113.782 110.416 3.366 RESID 44 (T): HA 4.368 4.368 4.496 -0.128 RESID 44 (T): C 174.776 174.776 173.656 1.120 RESID 44 (T): CA 62.354 62.354 61.033 1.321 RESID 44 (T): CB 69.528 69.528 67.959 1.569 RESID 44 (T): H 8.400 8.400 8.453 -0.053 RESID 45 (K): N 122.757 122.757 119.303 3.454 RESID 45 (K): HA 4.407 4.407 4.534 -0.127 RESID 45 (K): C 176.159 176.159 173.869 2.290 RESID 45 (K): CA 56.301 56.301 55.642 0.659 RESID 45 (K): CB 32.948 32.948 33.602 -0.654 RESID 45 (K): H 8.266 8.266 7.496 0.770 RESID 46 (H): N 122.430 122.430 115.090 7.340 RESID 46 (H): HA 4.435 4.435 4.883 -0.448 RESID 46 (H): CA 56.026 56.026 54.421 1.605 RESID 46 (H): CB 33.392 33.392 30.003 3.389 RESID 46 (H): H 8.228 8.228 8.487 -0.259 RESID 47 (P): HA 4.391 4.391 4.330 0.061 RESID 47 (P): CA 63.892 63.892 64.208 -0.316 RESID 47 (P): CB 32.037 32.037 32.494 -0.457 RESID 48 (K): N 120.187 120.187 114.218 5.969 RESID 48 (K): HA 4.417 4.417 4.165 0.252 RESID 48 (K): C 176.783 176.783 176.056 0.727 RESID 48 (K): CA 56.710 56.710 56.558 0.152 RESID 48 (K): CB 33.343 33.343 33.277 0.066 RESID 48 (K): H 8.649 8.649 7.842 0.807 RESID 49 (K): N 120.562 120.562 122.471 -1.909 RESID 49 (K): HA 4.322 4.322 4.393 -0.071 RESID 49 (K): C 176.543 176.543 176.606 -0.063 RESID 49 (K): CA 56.758 56.758 56.558 0.200 RESID 49 (K): CB 33.024 33.024 32.792 0.231 RESID 49 (K): H 8.433 8.433 8.118 0.315 RESID 50 (G): N 110.519 110.519 112.129 -1.610 RESID 50 (G): C 173.447 173.447 173.354 0.093 RESID 50 (G): CA 45.611 45.611 44.561 1.050 RESID 50 (G): H 8.484 8.484 8.404 0.080 RESID 51 (V): N 118.969 118.969 119.281 -0.312 RESID 51 (V): HA 4.219 4.219 4.184 0.035 RESID 51 (V): CA 62.334 62.334 60.768 1.566 RESID 51 (V): CB 32.642 32.642 29.770 2.872 RESID 51 (V): H 7.978 7.978 8.275 -0.297 RESID 52 (E): N 124.443 124.443 126.261 -1.818 RESID 52 (E): HA 4.312 4.312 4.179 0.133 RESID 52 (E): CA 56.608 56.608 57.758 -1.150 RESID 52 (E): CB 30.119 30.119 29.703 0.416 RESID 52 (E): H 8.586 8.586 8.070 0.516 RESID 53 (K): HA 4.036 4.036 4.747 -0.711 RESID 53 (K): CA 58.086 58.086 55.754 2.332 RESID 53 (K): CB 32.539 32.539 30.745 1.794 RESID 54 (Y): HA 4.463 4.463 4.655 -0.192 RESID 54 (Y): C 176.377 176.377 176.652 -0.275 RESID 54 (Y): CA 61.025 61.025 58.397 2.628 RESID 54 (Y): CB 36.993 36.993 39.724 -2.731 RESID 55 (G): N 109.310 109.310 109.832 -0.522 RESID 55 (G): CA 48.664 48.664 47.581 1.083 RESID 55 (G): H 8.707 8.707 8.017 0.690 RESID 56 (P): HA 4.387 4.387 4.193 0.194 RESID 56 (P): CA 65.114 65.114 65.560 -0.446 RESID 56 (P): CB 31.784 31.784 31.327 0.457 RESID 57 (E): HA 4.196 4.196 4.199 -0.003 RESID 57 (E): C 179.340 179.340 178.042 1.298 RESID 57 (E): CA 59.930 59.930 58.512 1.418 RESID 57 (E): CB 28.969 28.969 28.924 0.045 RESID 58 (A): N 124.556 124.556 122.958 1.598 RESID 58 (A): HA 4.220 4.220 3.989 0.231 RESID 58 (A): C 178.846 178.846 179.597 -0.751 RESID 58 (A): CA 55.841 55.841 55.817 0.024 RESID 58 (A): CB 18.220 18.220 18.304 -0.084 RESID 58 (A): H 8.871 8.871 8.479 0.392 RESID 59 (S): N 111.761 111.761 114.169 -2.408 RESID 59 (S): HA 3.785 3.785 4.167 -0.382 RESID 59 (S): C 174.150 174.150 176.415 -2.265 RESID 59 (S): CA 61.932 61.932 61.929 0.003 RESID 59 (S): CB 62.774 62.774 63.048 -0.274 RESID 59 (S): H 8.213 8.213 8.633 -0.420 RESID 60 (A): N 122.832 122.832 123.570 -0.738 RESID 60 (A): HA 4.103 4.103 4.244 -0.141 RESID 60 (A): C 179.191 179.191 179.492 -0.301 RESID 60 (A): CA 55.009 55.009 54.580 0.429 RESID 60 (A): CB 18.317 18.317 18.256 0.061 RESID 60 (A): H 8.210 8.210 7.595 0.615 RESID 61 (F): N 121.669 121.669 120.239 1.430 RESID 61 (F): HA 4.077 4.077 4.188 -0.111 RESID 61 (F): C 178.125 178.125 177.287 0.838 RESID 61 (F): CA 61.852 61.852 61.904 -0.052 RESID 61 (F): CB 39.877 39.877 39.698 0.179 RESID 61 (F): H 8.295 8.295 8.728 -0.433 RESID 62 (T): N 120.225 120.225 116.813 3.412 RESID 62 (T): HA 3.599 3.599 3.964 -0.365 RESID 62 (T): C 174.238 174.238 176.560 -2.322 RESID 62 (T): CA 67.533 67.533 67.124 0.409 RESID 62 (T): CB 68.254 68.254 68.383 -0.129 RESID 62 (T): H 8.681 8.681 8.736 -0.055 RESID 63 (K): N 119.884 119.884 121.038 -1.154 RESID 63 (K): HA 3.605 3.605 3.984 -0.379 RESID 63 (K): C 173.665 173.665 178.406 -4.741 RESID 63 (K): CA 60.215 60.215 59.508 0.708 RESID 63 (K): CB 33.192 33.192 32.196 0.996 RESID 63 (K): H 7.858 7.858 8.353 -0.495 RESID 64 (K): N 117.227 117.227 120.861 -3.634 RESID 64 (K): HA 3.997 3.997 3.932 0.065 RESID 64 (K): C 178.880 178.880 178.759 0.121 RESID 64 (K): CA 59.289 59.289 58.837 0.452 RESID 64 (K): CB 31.934 31.934 31.809 0.125 RESID 64 (K): H 7.942 7.942 7.813 0.129 RESID 65 (M): N 116.143 116.143 116.582 -0.439 RESID 65 (M): HA 3.949 3.949 3.994 -0.045 RESID 65 (M): C 179.224 179.224 178.516 0.708 RESID 65 (M): CA 59.703 59.703 59.575 0.128 RESID 65 (M): CB 32.393 32.393 32.626 -0.233 RESID 65 (M): H 7.732 7.732 8.238 -0.506 RESID 66 (V): N 107.852 107.852 114.545 -6.693 RESID 66 (V): HA 4.180 4.180 3.880 0.300 RESID 66 (V): C 177.615 177.615 176.947 0.668 RESID 66 (V): CA 64.193 64.193 65.076 -0.883 RESID 66 (V): CB 31.407 31.407 30.982 0.425 RESID 66 (V): H 8.213 8.213 7.984 0.229 RESID 67 (E): N 120.866 120.866 118.196 2.670 RESID 67 (E): HA 3.992 3.992 4.169 -0.177 RESID 67 (E): C 178.043 178.043 178.295 -0.252 RESID 67 (E): CA 59.161 59.161 58.295 0.866 RESID 67 (E): CB 29.211 29.211 30.075 -0.864 RESID 67 (E): H 8.733 8.733 7.999 0.734 RESID 68 (N): N 113.484 113.484 117.628 -4.144 RESID 68 (N): HA 4.724 4.724 4.592 0.132 RESID 68 (N): C 174.582 174.582 175.231 -0.649 RESID 68 (N): CA 53.285 53.285 54.523 -1.238 RESID 68 (N): CB 39.041 39.041 39.404 -0.363 RESID 68 (N): H 7.391 7.391 8.249 -0.858 RESID 69 (A): N 121.224 121.224 122.520 -1.296 RESID 69 (A): HA 4.561 4.561 4.423 0.138 RESID 69 (A): C 177.905 177.905 176.336 1.569 RESID 69 (A): CA 51.384 51.384 51.821 -0.437 RESID 69 (A): CB 19.518 19.518 19.401 0.117 RESID 69 (A): H 6.741 6.741 7.912 -1.171 RESID 70 (K): N 125.468 125.468 121.169 4.299 RESID 70 (K): HA 4.425 4.425 4.267 0.158 RESID 70 (K): C 177.885 177.885 176.718 1.167 RESID 70 (K): CA 57.736 57.736 56.745 0.991 RESID 70 (K): CB 32.103 32.103 32.963 -0.860 RESID 70 (K): H 10.156 10.156 8.642 1.514 RESID 71 (K): N 121.387 121.387 121.499 -0.112 RESID 71 (K): HA 4.699 4.699 4.477 0.222 RESID 71 (K): C 174.843 174.843 174.662 0.181 RESID 71 (K): CA 55.486 55.486 55.207 0.279 RESID 71 (K): CB 35.422 35.422 31.980 3.442 RESID 71 (K): H 8.944 8.944 8.092 0.852 RESID 72 (I): N 128.915 128.915 126.139 2.776 RESID 72 (I): HA 5.313 5.313 4.877 0.436 RESID 72 (I): C 175.493 175.493 175.167 0.326 RESID 72 (I): CA 58.582 58.582 60.827 -2.245 RESID 72 (I): CB 38.374 38.374 38.578 -0.204 RESID 72 (I): H 8.976 8.976 8.242 0.734 RESID 73 (E): N 123.163 123.163 127.912 -4.749 RESID 73 (E): HA 5.306 5.306 5.429 -0.123 RESID 73 (E): C 175.062 175.062 175.909 -0.847 RESID 73 (E): CA 53.777 53.777 54.855 -1.078 RESID 73 (E): CB 36.075 36.075 33.149 2.926 RESID 73 (E): H 8.806 8.806 9.129 -0.323 RESID 74 (V): N 117.264 117.264 115.374 1.890 RESID 74 (V): HA 4.718 4.718 5.417 -0.699 RESID 74 (V): C 174.391 174.391 174.402 -0.011 RESID 74 (V): CA 59.644 59.644 59.001 0.643 RESID 74 (V): CB 34.785 34.785 36.082 -1.297 RESID 74 (V): H 9.590 9.590 9.183 0.407 RESID 75 (E): N 126.484 126.484 122.065 4.419 RESID 75 (E): HA 5.177 5.177 5.388 -0.211 RESID 75 (E): C 175.683 175.683 175.765 -0.082 RESID 75 (E): CA 54.615 54.615 55.060 -0.445 RESID 75 (E): CB 35.765 35.765 33.187 2.578 RESID 75 (E): H 8.882 8.882 8.837 0.045 RESID 76 (F): N 126.660 126.660 126.783 -0.123 RESID 76 (F): HA 4.800 4.800 4.501 0.299 RESID 76 (F): C 175.457 175.457 175.703 -0.246 RESID 76 (F): CA 59.519 59.519 60.497 -0.978 RESID 76 (F): CB 40.069 40.069 39.380 0.689 RESID 76 (F): H 8.904 8.904 8.844 0.060 RESID 77 (D): N 123.426 123.426 124.402 -0.976 RESID 77 (D): HA 5.321 5.321 4.739 0.582 RESID 77 (D): C 177.183 177.183 176.178 1.005 RESID 77 (D): CA 51.645 51.645 54.083 -2.438 RESID 77 (D): CB 43.610 43.610 42.773 0.837 RESID 77 (D): H 9.452 9.452 8.134 1.318 RESID 78 (K): N 118.829 118.829 117.659 1.170 RESID 78 (K): HA 4.396 4.396 4.519 -0.123 RESID 78 (K): C 177.349 177.349 176.524 0.825 RESID 78 (K): CA 57.229 57.229 56.501 0.728 RESID 78 (K): CB 33.329 33.329 32.908 0.421 RESID 78 (K): H 10.569 10.569 8.614 1.955 RESID 79 (G): N 111.632 111.632 108.382 3.250 RESID 79 (G): C 173.794 173.794 174.133 -0.339 RESID 79 (G): CA 44.804 44.804 45.401 -0.597 RESID 79 (G): H 8.216 8.216 8.638 -0.422 RESID 80 (Q): N 122.926 122.926 116.436 6.490 RESID 80 (Q): HA 4.252 4.252 4.499 -0.247 RESID 80 (Q): CA 57.123 57.123 55.045 2.078 RESID 80 (Q): CB 29.650 29.650 31.749 -2.099 RESID 80 (Q): H 8.337 8.337 8.334 0.003 RESID 81 (R): N 123.309 123.309 117.979 5.330 RESID 81 (R): HA 4.645 4.645 4.970 -0.325 RESID 81 (R): C 176.084 176.084 175.855 0.229 RESID 81 (R): CA 58.345 58.345 56.263 2.082 RESID 81 (R): CB 32.240 32.240 32.214 0.026 RESID 81 (R): H 8.713 8.713 8.548 0.165 RESID 82 (T): N 106.055 106.055 108.785 -2.730 RESID 82 (T): HA 5.592 5.592 5.339 0.253 RESID 82 (T): C 174.910 174.910 173.556 1.354 RESID 82 (T): CA 58.166 58.166 59.526 -1.360 RESID 82 (T): CB 72.469 72.469 71.953 0.516 RESID 82 (T): H 7.335 7.335 7.562 -0.227 RESID 83 (D): N 120.787 120.787 126.411 -5.624 RESID 83 (D): HA 4.640 4.640 4.902 -0.262 RESID 83 (D): C 178.627 178.627 177.697 0.930 RESID 83 (D): CA 51.933 51.933 53.596 -1.663 RESID 83 (D): CB 41.885 41.885 42.240 -0.355 RESID 83 (D): H 8.655 8.655 9.042 -0.387 RESID 84 (K): N 116.701 116.701 122.105 -5.404 RESID 84 (K): HA 4.116 4.116 3.771 0.345 RESID 84 (K): C 176.494 176.494 176.494 0.000 RESID 84 (K): CA 58.187 58.187 59.478 -1.291 RESID 84 (K): CB 31.678 31.678 32.479 -0.801 RESID 84 (K): H 8.257 8.257 8.701 -0.444 RESID 85 (Y): N 118.715 118.715 114.752 3.963 RESID 85 (Y): HA 4.656 4.656 4.622 0.034 RESID 85 (Y): C 176.176 176.176 175.233 0.943 RESID 85 (Y): CA 56.990 56.990 57.512 -0.522 RESID 85 (Y): CB 38.101 38.101 38.158 -0.057 RESID 85 (Y): H 7.976 7.976 7.860 0.116 RESID 86 (G): N 108.266 108.266 108.725 -0.459 RESID 86 (G): C 174.574 174.574 173.850 0.724 RESID 86 (G): CA 45.403 45.403 45.137 0.266 RESID 86 (G): H 8.144 8.144 8.276 -0.132 RESID 87 (R): N 121.307 121.307 118.028 3.279 RESID 87 (R): HA 4.464 4.464 4.552 -0.088 RESID 87 (R): CA 55.764 55.764 54.255 1.509 RESID 87 (R): CB 29.865 29.865 30.821 -0.956 RESID 87 (R): H 8.556 8.556 7.774 0.782 RESID 88 (G): N 108.424 108.424 109.060 -0.636 RESID 88 (G): C 171.877 171.877 172.984 -1.107 RESID 88 (G): CA 45.183 45.183 44.335 0.848 RESID 88 (G): H 8.742 8.742 8.697 0.045 RESID 89 (L): N 125.655 125.655 129.302 -3.647 RESID 89 (L): HA 5.125 5.125 4.452 0.673 RESID 89 (L): C 174.896 174.896 174.643 0.253 RESID 89 (L): CA 52.929 52.929 54.234 -1.305 RESID 89 (L): CB 42.254 42.254 40.961 1.293 RESID 89 (L): H 8.375 8.375 8.371 0.004 RESID 90 (A): N 120.586 120.586 128.330 -7.744 RESID 90 (A): HA 4.879 4.879 4.411 0.468 RESID 90 (A): CA 50.676 50.676 51.202 -0.526 RESID 90 (A): CB 24.088 24.088 21.613 2.475 RESID 90 (A): H 7.650 7.650 7.568 0.082 RESID 91 (Y): N 122.541 122.541 118.700 3.841 RESID 91 (Y): HA 4.625 4.625 4.354 0.271 RESID 91 (Y): CA 57.220 57.220 58.910 -1.690 RESID 91 (Y): CB 37.680 37.680 40.609 -2.929 RESID 91 (Y): H 9.041 9.041 8.783 0.258 RESID 92 (I): N 122.322 122.322 123.552 -1.230 RESID 92 (I): HA 4.982 4.982 4.669 0.313 RESID 92 (I): CA 58.673 58.673 59.129 -0.456 RESID 92 (I): CB 39.076 39.076 40.730 -1.654 RESID 92 (I): H 7.964 7.964 8.416 -0.452 RESID 93 (Y): N 126.246 126.246 128.684 -2.438 RESID 93 (Y): HA 5.128 5.128 5.179 -0.051 RESID 93 (Y): C 174.031 174.031 174.060 -0.029 RESID 93 (Y): CA 56.366 56.366 55.521 0.845 RESID 93 (Y): CB 41.485 41.485 40.986 0.499 RESID 93 (Y): H 9.580 9.580 9.289 0.291 RESID 94 (A): N 125.768 125.768 126.382 -0.614 RESID 94 (A): HA 5.014 5.014 4.663 0.351 RESID 94 (A): C 175.800 175.800 177.298 -1.498 RESID 94 (A): CA 49.864 49.864 50.233 -0.369 RESID 94 (A): CB 21.065 21.065 19.294 1.771 RESID 94 (A): H 9.331 9.331 9.264 0.067 RESID 95 (D): N 127.351 127.351 124.599 2.752 RESID 95 (D): HA 4.454 4.454 4.306 0.148 RESID 95 (D): C 176.241 176.241 176.290 -0.049 RESID 95 (D): CA 56.444 56.444 55.635 0.810 RESID 95 (D): CB 39.527 39.527 40.630 -1.103 RESID 95 (D): H 9.754 9.754 9.350 0.404 RESID 96 (G): N 103.093 103.093 103.146 -0.053 RESID 96 (G): C 173.943 173.943 174.229 -0.286 RESID 96 (G): CA 45.420 45.420 45.048 0.372 RESID 96 (G): H 9.375 9.375 8.121 1.254 RESID 97 (K): N 121.466 121.466 122.271 -0.805 RESID 97 (K): HA 4.656 4.656 4.481 0.175 RESID 97 (K): C 176.030 176.030 176.148 -0.118 RESID 97 (K): CA 54.308 54.308 55.401 -1.093 RESID 97 (K): CB 33.006 33.006 33.148 -0.141 RESID 97 (K): H 7.903 7.903 8.066 -0.163 RESID 98 (M): N 126.854 126.854 127.122 -0.268 RESID 98 (M): HA 3.904 3.904 4.744 -0.840 RESID 98 (M): C 177.607 177.607 177.174 0.433 RESID 98 (M): CA 56.169 56.169 56.382 -0.213 RESID 98 (M): CB 34.313 34.313 32.669 1.644 RESID 98 (M): H 9.388 9.388 9.060 0.328 RESID 99 (V): N 135.714 135.714 128.396 7.318 RESID 99 (V): HA 3.767 3.767 3.668 0.099 RESID 99 (V): C 177.330 177.330 177.604 -0.274 RESID 99 (V): CA 65.802 65.802 66.111 -0.309 RESID 99 (V): CB 32.399 32.399 31.557 0.842 RESID 99 (V): H 10.155 10.155 9.099 1.056 RESID 100 (N): N 108.650 108.650 118.116 -9.466 RESID 100 (N): HA 4.104 4.104 4.238 -0.134 RESID 100 (N): C 174.261 174.261 176.953 -2.692 RESID 100 (N): CA 56.866 56.866 57.547 -0.681 RESID 100 (N): CB 34.997 34.997 37.522 -2.525 RESID 100 (N): H 9.728 9.728 7.945 1.783 RESID 101 (E): N 113.125 113.125 121.082 -7.957 RESID 101 (E): HA 3.673 3.673 3.941 -0.268 RESID 101 (E): C 176.245 176.245 178.092 -1.847 RESID 101 (E): CA 59.006 59.006 59.623 -0.617 RESID 101 (E): CB 31.192 31.192 29.673 1.519 RESID 101 (E): H 6.161 6.161 8.204 -2.043 RESID 102 (A): N 122.433 122.433 122.296 0.137 RESID 102 (A): HA 4.197 4.197 4.080 0.117 RESID 102 (A): C 179.545 179.545 180.055 -0.510 RESID 102 (A): CA 55.275 55.275 55.278 -0.003 RESID 102 (A): CB 18.324 18.324 18.444 -0.120 RESID 102 (A): H 7.894 7.894 8.512 -0.618 RESID 103 (L): N 116.682 116.682 119.238 -2.556 RESID 103 (L): HA 3.349 3.349 3.922 -0.573 RESID 103 (L): C 178.733 178.733 178.800 -0.067 RESID 103 (L): CA 58.063 58.063 58.041 0.022 RESID 103 (L): CB 44.934 44.934 41.363 3.571 RESID 103 (L): H 8.192 8.192 8.372 -0.180 RESID 104 (V): N 116.622 116.622 118.388 -1.766 RESID 104 (V): HA 3.909 3.909 3.928 -0.019 RESID 104 (V): C 180.472 180.472 177.623 2.849 RESID 104 (V): CA 65.112 65.112 64.863 0.249 RESID 104 (V): CB 32.043 32.043 31.676 0.367 RESID 104 (V): H 6.893 6.893 8.488 -1.595 RESID 105 (R): N 122.916 122.916 119.462 3.454 RESID 105 (R): HA 4.223 4.223 4.413 -0.190 RESID 105 (R): C 175.960 175.960 177.641 -1.681 RESID 105 (R): CA 57.067 57.067 57.073 -0.006 RESID 105 (R): CB 28.562 28.562 30.056 -1.494 RESID 105 (R): H 9.198 9.198 8.055 1.143 RESID 106 (Q): N 112.792 112.792 116.248 -3.456 RESID 106 (Q): HA 4.359 4.359 4.187 0.172 RESID 106 (Q): C 175.821 175.821 176.874 -1.053 RESID 106 (Q): CA 53.859 53.859 55.955 -2.095 RESID 106 (Q): CB 28.332 28.332 28.941 -0.609 RESID 106 (Q): H 7.259 7.259 8.011 -0.752 RESID 107 (G): N 107.032 107.032 106.054 0.978 RESID 107 (G): C 172.693 172.693 174.154 -1.461 RESID 107 (G): CA 46.492 46.492 45.341 1.151 RESID 107 (G): H 8.184 8.184 7.773 0.411 RESID 108 (L): N 115.000 115.000 119.445 -4.445 RESID 108 (L): HA 4.381 4.381 4.610 -0.229 RESID 108 (L): C 173.014 173.014 175.127 -2.113 RESID 108 (L): CA 53.389 53.389 53.400 -0.011 RESID 108 (L): CB 43.274 43.274 40.934 2.340 RESID 108 (L): H 7.750 7.750 8.312 -0.562 RESID 109 (A): N 113.642 113.642 119.345 -5.703 RESID 109 (A): HA 4.442 4.442 5.116 -0.674 RESID 109 (A): C 174.879 174.879 175.235 -0.356 RESID 109 (A): CA 50.538 50.538 51.036 -0.499 RESID 109 (A): CB 24.271 24.271 22.142 2.129 RESID 109 (A): H 7.114 7.114 7.233 -0.119 RESID 110 (K): N 118.413 118.413 118.722 -0.309 RESID 110 (K): HA 5.136 5.136 4.991 0.145 RESID 110 (K): C 175.704 175.704 175.204 0.500 RESID 110 (K): CA 54.232 54.232 54.530 -0.298 RESID 110 (K): CB 35.382 35.382 36.233 -0.852 RESID 110 (K): H 8.187 8.187 8.516 -0.329 RESID 111 (V): N 122.160 122.160 122.408 -0.248 RESID 111 (V): HA 4.614 4.614 4.507 0.107 RESID 111 (V): C 176.573 176.573 174.976 1.597 RESID 111 (V): CA 63.109 63.109 61.194 1.915 RESID 111 (V): CB 31.406 31.406 32.399 -0.993 RESID 111 (V): H 9.031 9.031 9.112 -0.081 RESID 112 (A): N 131.550 131.550 132.262 -0.712 RESID 112 (A): HA 4.476 4.476 4.539 -0.063 RESID 112 (A): C 175.102 175.102 175.395 -0.293 RESID 112 (A): CA 51.320 51.320 51.634 -0.314 RESID 112 (A): CB 21.735 21.735 21.135 0.600 RESID 112 (A): H 7.809 7.809 8.355 -0.546 RESID 113 (Y): N 121.894 121.894 118.457 3.437 RESID 113 (Y): HA 4.651 4.651 4.655 -0.004 RESID 113 (Y): C 174.863 174.863 174.970 -0.107 RESID 113 (Y): CA 56.660 56.660 57.244 -0.584 RESID 113 (Y): CB 37.563 37.563 39.335 -1.772 RESID 113 (Y): H 8.492 8.492 8.091 0.401 RESID 114 (V): N 123.672 123.672 123.781 -0.109 RESID 114 (V): HA 3.930 3.930 3.712 0.218 RESID 114 (V): CA 62.703 62.703 62.425 0.278 RESID 114 (V): CB 33.495 33.495 32.087 1.408 RESID 114 (V): H 7.800 7.800 8.076 -0.276 RESID 115 (Y): N 123.223 123.223 117.368 5.855 RESID 115 (Y): HA 4.673 4.673 4.440 0.233 RESID 115 (Y): C 175.451 175.451 174.887 0.564 RESID 115 (Y): CA 56.944 56.944 56.069 0.875 RESID 115 (Y): CB 39.484 39.484 41.065 -1.581 RESID 115 (Y): H 8.378 8.378 7.711 0.667 RESID 116 (K): N 124.234 124.234 124.437 -0.203 RESID 116 (K): HA 3.968 3.968 4.083 -0.115 RESID 116 (K): CA 57.835 57.835 58.221 -0.386 RESID 116 (K): CB 31.949 31.949 32.144 -0.195 RESID 116 (K): H 8.578 8.578 8.868 -0.290 RESID 117 (G): N 110.680 110.680 115.217 -4.537 RESID 117 (G): C 174.002 174.002 174.287 -0.285 RESID 117 (G): CA 45.400 45.400 45.044 0.356 RESID 117 (G): H 8.603 8.603 8.687 -0.084 RESID 118 (N): N 120.803 120.803 125.641 -4.838 RESID 118 (N): HA 5.258 5.258 5.323 -0.065 RESID 118 (N): C 174.128 174.128 174.139 -0.011 RESID 118 (N): CA 51.406 51.406 52.980 -1.574 RESID 118 (N): CB 38.360 38.360 37.895 0.465 RESID 118 (N): H 8.020 8.020 8.655 -0.635 RESID 119 (N): N 116.575 116.575 119.076 -2.501 RESID 119 (N): HA 4.964 4.964 5.077 -0.113 RESID 119 (N): C 178.301 178.301 176.418 1.883 RESID 119 (N): CA 51.963 51.963 53.727 -1.764 RESID 119 (N): CB 39.192 39.192 39.678 -0.486 RESID 119 (N): H 7.791 7.791 8.392 -0.601 RESID 120 (T): N 123.638 123.638 118.927 4.711 RESID 120 (T): HA 3.881 3.881 4.100 -0.219 RESID 120 (T): C 177.331 177.331 175.365 1.966 RESID 120 (T): CA 69.069 69.069 67.122 1.947 RESID 120 (T): CB 66.798 66.798 68.650 -1.852 RESID 120 (T): H 10.486 10.486 8.078 2.408 RESID 121 (H): N 112.406 112.406 117.774 -5.368 RESID 121 (H): HA 5.501 5.501 5.181 0.320 RESID 121 (H): C 174.720 174.720 175.186 -0.466 RESID 121 (H): CA 53.301 53.301 54.604 -1.303 RESID 121 (H): CB 28.956 28.956 30.038 -1.082 RESID 121 (H): H 6.954 6.954 7.922 -0.968 RESID 122 (E): N 120.570 120.570 122.462 -1.892 RESID 122 (E): HA 3.792 3.792 4.032 -0.240 RESID 122 (E): C 177.526 177.526 178.083 -0.557 RESID 122 (E): CA 61.439 61.439 60.140 1.299 RESID 122 (E): CB 29.788 29.788 29.709 0.079 RESID 122 (E): H 7.550 7.550 8.437 -0.887 RESID 123 (Q): N 117.758 117.758 118.048 -0.290 RESID 123 (Q): HA 4.046 4.046 4.119 -0.073 RESID 123 (Q): C 178.659 178.659 178.114 0.545 RESID 123 (Q): CA 59.688 59.688 58.614 1.074 RESID 123 (Q): CB 27.381 27.381 27.433 -0.052 RESID 123 (Q): H 8.932 8.932 8.467 0.465 RESID 124 (L): N 121.592 121.592 121.451 0.141 RESID 124 (L): HA 4.120 4.120 4.141 -0.021 RESID 124 (L): C 179.882 179.882 178.946 0.936 RESID 124 (L): CA 58.247 58.247 57.659 0.588 RESID 124 (L): CB 42.317 42.317 41.881 0.436 RESID 124 (L): H 7.862 7.862 7.597 0.265 RESID 125 (L): N 120.617 120.617 119.427 1.190 RESID 125 (L): HA 4.107 4.107 4.015 0.092 RESID 125 (L): C 178.796 178.796 178.727 0.069 RESID 125 (L): CA 58.599 58.599 59.231 -0.632 RESID 125 (L): CB 40.975 40.975 41.676 -0.701 RESID 125 (L): H 7.940 7.940 8.547 -0.607 RESID 126 (R): N 119.859 119.859 119.475 0.384 RESID 126 (R): HA 4.112 4.112 3.979 0.133 RESID 126 (R): C 179.839 179.839 178.255 1.584 RESID 126 (R): CA 60.004 60.004 59.399 0.605 RESID 126 (R): CB 29.205 29.205 29.554 -0.349 RESID 126 (R): H 9.028 9.028 8.752 0.276 RESID 127 (K): N 122.164 122.164 121.043 1.121 RESID 127 (K): HA 4.170 4.170 4.016 0.154 RESID 127 (K): CA 59.695 59.695 58.621 1.074 RESID 127 (K): CB 32.015 32.015 31.829 0.186 RESID 127 (K): H 8.191 8.191 8.228 -0.037 RESID 128 (A): N 123.083 123.083 121.542 1.541 RESID 128 (A): HA 4.284 4.284 4.023 0.261 RESID 128 (A): CA 55.044 55.044 55.294 -0.250 RESID 128 (A): CB 17.778 17.778 18.259 -0.481 RESID 128 (A): H 7.439 7.439 8.223 -0.784 RESID 129 (E): N 120.999 120.999 120.733 0.266 RESID 129 (E): HA 3.922 3.922 4.143 -0.221 RESID 129 (E): C 177.565 177.565 178.651 -1.086 RESID 129 (E): CA 59.139 59.139 59.369 -0.230 RESID 129 (E): CB 31.269 31.269 29.726 1.543 RESID 129 (E): H 8.414 8.414 8.539 -0.125 RESID 130 (A): N 119.599 119.599 121.159 -1.560 RESID 130 (A): HA 3.899 3.899 3.758 0.141 RESID 130 (A): C 181.135 181.135 179.604 1.531 RESID 130 (A): CA 54.863 54.863 55.017 -0.154 RESID 130 (A): CB 17.769 17.769 17.817 -0.048 RESID 130 (A): H 8.060 8.060 8.305 -0.245 RESID 131 (Q): N 118.451 118.451 119.333 -0.882 RESID 131 (Q): HA 4.034 4.034 3.947 0.087 RESID 131 (Q): C 177.391 177.391 177.709 -0.318 RESID 131 (Q): CA 58.663 58.663 58.892 -0.229 RESID 131 (Q): CB 28.102 28.102 28.612 -0.510 RESID 131 (Q): H 7.599 7.599 8.292 -0.693 RESID 132 (A): N 123.095 123.095 121.810 1.285 RESID 132 (A): HA 3.984 3.984 4.089 -0.105 RESID 132 (A): C 179.611 179.611 179.457 0.154 RESID 132 (A): CA 55.764 55.764 54.972 0.792 RESID 132 (A): CB 18.557 18.557 18.499 0.058 RESID 132 (A): H 8.031 8.031 8.206 -0.175 RESID 133 (K): N 117.258 117.258 118.737 -1.479 RESID 133 (K): HA 3.461 3.461 3.501 -0.040 RESID 133 (K): C 180.894 180.894 179.003 1.891 RESID 133 (K): CA 59.571 59.571 59.216 0.355 RESID 133 (K): CB 32.423 32.423 32.123 0.300 RESID 133 (K): H 8.226 8.226 7.879 0.347 RESID 134 (K): N 122.279 122.279 117.180 5.099 RESID 134 (K): HA 4.009 4.009 4.105 -0.096 RESID 134 (K): C 178.729 178.729 178.700 0.029 RESID 134 (K): CA 59.212 59.212 58.429 0.783 RESID 134 (K): CB 32.087 32.087 31.771 0.316 RESID 134 (K): H 7.817 7.817 7.951 -0.134 RESID 135 (E): N 116.338 116.338 117.998 -1.660 RESID 135 (E): HA 4.091 4.091 4.236 -0.145 RESID 135 (E): C 174.666 174.666 176.368 -1.702 RESID 135 (E): CA 56.560 56.560 57.121 -0.561 RESID 135 (E): CB 29.941 29.941 30.065 -0.124 RESID 135 (E): H 7.657 7.657 7.896 -0.239 RESID 136 (K): N 116.887 116.887 115.680 1.207 RESID 136 (K): HA 3.600 3.600 4.160 -0.560 RESID 136 (K): C 175.151 175.151 175.666 -0.515 RESID 136 (K): CA 56.863 56.863 56.620 0.243 RESID 136 (K): CB 29.098 29.098 29.454 -0.356 RESID 136 (K): H 7.885 7.885 8.090 -0.205 RESID 137 (L): N 117.258 117.258 120.461 -3.203 RESID 137 (L): HA 4.229 4.229 4.390 -0.161 RESID 137 (L): C 178.664 178.664 177.526 1.138 RESID 137 (L): CA 55.100 55.100 54.851 0.249 RESID 137 (L): CB 44.142 44.142 41.986 2.156 RESID 137 (L): H 7.722 7.722 8.454 -0.732 RESID 138 (N): N 119.244 119.244 123.218 -3.974 RESID 138 (N): HA 3.985 3.985 3.972 0.013 RESID 138 (N): C 176.547 176.547 176.402 0.145 RESID 138 (N): CA 56.458 56.458 56.616 -0.158 RESID 138 (N): CB 38.752 38.752 36.808 1.944 RESID 138 (N): H 9.144 9.144 8.830 0.314 RESID 139 (I): N 124.011 124.011 114.664 9.347 RESID 139 (I): HA 3.368 3.368 3.403 -0.035 RESID 139 (I): C 175.472 175.472 176.445 -0.973 RESID 139 (I): CA 65.649 65.649 63.716 1.933 RESID 139 (I): CB 37.186 37.186 36.750 0.436 RESID 139 (I): H 8.423 8.423 7.231 1.192 RESID 140 (W): N 119.723 119.723 118.786 0.937 RESID 140 (W): HA 4.932 4.932 4.625 0.307 RESID 140 (W): C 176.277 176.277 178.115 -1.838 RESID 140 (W): CA 55.044 55.044 56.779 -1.736 RESID 140 (W): CB 29.976 29.976 29.622 0.354 RESID 140 (W): H 7.839 7.839 8.070 -0.231 RESID 141 (S): N 116.042 116.042 116.732 -0.690 RESID 141 (S): HA 4.288 4.288 4.472 -0.184 RESID 141 (S): C 175.270 175.270 175.501 -0.231 RESID 141 (S): CA 59.847 59.847 61.138 -1.291 RESID 141 (S): CB 64.422 64.422 63.157 1.265 RESID 141 (S): H 8.099 8.099 7.682 0.417 RESID 142 (E): N 121.141 121.141 121.697 -0.556 RESID 142 (E): HA 4.488 4.488 4.650 -0.162 RESID 142 (E): C 176.249 176.249 175.525 0.724 RESID 142 (E): CA 56.047 56.047 55.544 0.503 RESID 142 (E): CB 30.264 30.264 29.427 0.837 RESID 142 (E): H 7.900 7.900 7.468 0.432 RESID 143 (D): N 121.032 121.032 117.231 3.801 RESID 143 (D): HA 4.673 4.673 4.721 -0.048 RESID 143 (D): C 176.103 176.103 176.676 -0.573 RESID 143 (D): CA 54.669 54.669 55.652 -0.983 RESID 143 (D): CB 41.044 41.044 40.732 0.312 RESID 143 (D): H 8.360 8.360 7.506 0.854 RESID 144 (N): N 119.258 119.258 112.358 6.900 RESID 144 (N): HA 4.821 4.821 4.319 0.502 RESID 144 (N): C 175.291 175.291 174.595 0.696 RESID 144 (N): CA 53.239 53.239 54.447 -1.208 RESID 144 (N): CB 39.067 39.067 36.019 3.048 RESID 144 (N): H 8.392 8.392 8.167 0.225 RESID 145 (A): N 123.960 123.960 117.668 6.292 RESID 145 (A): HA 4.358 4.358 4.478 -0.120 RESID 145 (A): C 177.736 177.736 176.584 1.152 RESID 145 (A): CA 53.042 53.042 51.170 1.871 RESID 145 (A): CB 19.247 19.247 20.025 -0.778 RESID 145 (A): H 8.252 8.252 7.920 0.332 RESID 146 (D): N 118.807 118.807 120.068 -1.261 RESID 146 (D): HA 4.710 4.710 4.618 0.092 RESID 146 (D): C 176.455 176.455 175.885 0.570 RESID 146 (D): CA 54.246 54.246 55.272 -1.026 RESID 146 (D): CB 41.036 41.036 39.319 1.717 RESID 146 (D): H 8.347 8.347 8.381 -0.034 RESID 147 (S): N 115.948 115.948 112.323 3.625 RESID 147 (S): HA 4.504 4.504 4.412 0.092 RESID 147 (S): C 175.272 175.272 174.958 0.314 RESID 147 (S): CA 58.686 58.686 58.413 0.272 RESID 147 (S): CB 63.992 63.992 64.061 -0.069 RESID 147 (S): H 8.214 8.214 8.871 -0.657 RESID 148 (G): N 111.053 111.053 112.231 -1.178 RESID 148 (G): CA 45.548 45.548 45.679 -0.131 RESID 148 (G): H 8.471 8.471 9.190 -0.719 N HA C CA CB H RESID 3 (S): -1.052 -0.072 -0.663 0.030 -0.184 -0.019 RESID 4 (T): 1.201 0.156 0.228 -0.535 0.305 -0.307 RESID 5 (K): 3.259 0.481 ----- -1.175 0.883 0.439 RESID 6 (K): ----- -0.113 0.172 0.471 -0.426 ----- RESID 7 (L): 0.307 0.245 0.367 0.715 -1.551 0.065 RESID 8 (H): 1.614 0.122 -0.629 0.314 -0.253 0.515 RESID 9 (K): -2.150 -0.283 -0.213 -0.106 1.303 -0.212 RESID 10 (E): -2.064 0.217 ----- -0.832 -0.533 0.173 RESID 11 (P): ----- -0.169 0.110 1.081 0.232 ----- RESID 12 (A): -3.186 -0.594 -0.017 0.966 1.298 -1.000 RESID 13 (T): -7.017 0.085 0.150 -0.510 0.037 -0.434 RESID 14 (L): -3.994 -0.081 ----- 0.925 1.409 0.319 RESID 15 (I): -2.365 0.079 0.450 1.349 -0.623 -0.518 RESID 16 (K): -4.434 0.032 -0.263 0.803 0.266 -0.005 RESID 17 (A): -1.024 0.070 -1.168 -0.299 -0.462 0.628 RESID 18 (I): -0.414 0.019 -2.279 -0.903 -0.620 -0.815 RESID 19 (D): 2.765 -0.189 0.186 -0.339 -4.025 0.018 RESID 20 (G): -5.980 ----- -1.574 1.520 ----- 0.850 RESID 21 (D): -16.172 0.201 0.232 -1.654 -0.083 -0.178 RESID 22 (T): 3.911 0.233 1.265 0.084 -0.605 -0.057 RESID 23 (V): -4.817 0.022 -2.066 -1.597 0.515 -0.217 RESID 24 (K): -0.206 0.252 -0.514 -0.179 1.448 0.295 RESID 25 (L): 2.006 -0.134 -1.329 0.318 -0.391 -0.109 RESID 26 (M): -0.393 -0.042 0.642 -0.552 -1.704 0.452 RESID 27 (Y): 1.209 0.058 -1.169 -0.008 -0.128 -0.409 RESID 28 (K): -2.459 0.010 1.388 -0.060 -1.817 0.112 RESID 29 (G): -1.216 ----- -0.323 0.621 ----- 0.081 RESID 30 (Q): 1.711 0.225 ----- 0.329 1.061 -0.398 RESID 31 (P): ----- 0.103 1.493 -0.423 -0.109 ----- RESID 32 (M): 0.595 -0.177 -0.088 1.280 -0.562 0.264 RESID 33 (T): 0.177 -0.032 -1.320 0.958 0.232 0.207 RESID 34 (F): -2.903 0.545 -1.304 -1.953 2.549 -0.159 RESID 35 (R): 1.922 0.621 0.134 -1.180 -0.560 0.526 RESID 36 (L): -5.005 0.296 ----- 1.023 0.383 0.049 RESID 37 (L): -1.538 0.002 -1.917 -0.341 3.339 0.139 RESID 38 (L): -6.170 0.159 -0.503 1.502 1.157 -0.126 RESID 39 (V): -10.916 0.265 0.296 -1.550 -0.687 -0.377 RESID 40 (D): -3.419 0.029 0.398 1.133 -0.003 -0.146 RESID 41 (T): -1.306 -0.471 ----- -0.426 -0.236 0.281 RESID 42 (P): ----- -0.141 ----- 0.624 -0.879 ----- RESID 43 (E): 5.065 -0.229 0.780 1.481 -0.704 0.203 RESID 44 (T): 3.366 -0.128 1.120 1.321 1.569 -0.053 RESID 45 (K): 3.454 -0.127 2.290 0.659 -0.654 0.770 RESID 46 (H): 7.340 -0.448 ----- 1.605 3.389 -0.259 RESID 47 (P): ----- 0.061 ----- -0.316 -0.457 ----- RESID 48 (K): 5.969 0.252 0.727 0.152 0.066 0.807 RESID 49 (K): -1.909 -0.071 -0.063 0.200 0.231 0.315 RESID 50 (G): -1.610 ----- 0.093 1.050 ----- 0.080 RESID 51 (V): -0.312 0.035 ----- 1.566 2.872 -0.297 RESID 52 (E): -1.818 0.133 ----- -1.150 0.416 0.516 RESID 53 (K): ----- -0.711 ----- 2.332 1.794 ----- RESID 54 (Y): ----- -0.192 -0.275 2.628 -2.731 ----- RESID 55 (G): -0.522 ----- ----- 1.083 ----- 0.690 RESID 56 (P): ----- 0.194 ----- -0.446 0.457 ----- RESID 57 (E): ----- -0.003 1.298 1.418 0.045 ----- RESID 58 (A): 1.598 0.231 -0.751 0.024 -0.084 0.392 RESID 59 (S): -2.408 -0.382 -2.265 0.003 -0.274 -0.420 RESID 60 (A): -0.738 -0.141 -0.301 0.429 0.061 0.615 RESID 61 (F): 1.430 -0.111 0.838 -0.052 0.179 -0.433 RESID 62 (T): 3.412 -0.365 -2.322 0.409 -0.129 -0.055 RESID 63 (K): -1.154 -0.379 -4.741 0.708 0.996 -0.495 RESID 64 (K): -3.634 0.065 0.121 0.452 0.125 0.129 RESID 65 (M): -0.439 -0.045 0.708 0.128 -0.233 -0.506 RESID 66 (V): -6.693 0.300 0.668 -0.883 0.425 0.229 RESID 67 (E): 2.670 -0.177 -0.252 0.866 -0.864 0.734 RESID 68 (N): -4.144 0.132 -0.649 -1.238 -0.363 -0.858 RESID 69 (A): -1.296 0.138 1.569 -0.437 0.117 -1.171 RESID 70 (K): 4.299 0.158 1.167 0.991 -0.860 1.514 RESID 71 (K): -0.112 0.222 0.181 0.279 3.442 0.852 RESID 72 (I): 2.776 0.436 0.326 -2.245 -0.204 0.734 RESID 73 (E): -4.749 -0.123 -0.847 -1.078 2.926 -0.323 RESID 74 (V): 1.890 -0.699 -0.011 0.643 -1.297 0.407 RESID 75 (E): 4.419 -0.211 -0.082 -0.445 2.578 0.045 RESID 76 (F): -0.123 0.299 -0.246 -0.978 0.689 0.060 RESID 77 (D): -0.976 0.582 1.005 -2.438 0.837 1.318 RESID 78 (K): 1.170 -0.123 0.825 0.728 0.421 1.955 RESID 79 (G): 3.250 ----- -0.339 -0.597 ----- -0.422 RESID 80 (Q): 6.490 -0.247 ----- 2.078 -2.099 0.003 RESID 81 (R): 5.330 -0.325 0.229 2.082 0.026 0.165 RESID 82 (T): -2.730 0.253 1.354 -1.360 0.516 -0.227 RESID 83 (D): -5.624 -0.262 0.930 -1.663 -0.355 -0.387 RESID 84 (K): -5.404 0.345 0.000 -1.291 -0.801 -0.444 RESID 85 (Y): 3.963 0.034 0.943 -0.522 -0.057 0.116 RESID 86 (G): -0.459 ----- 0.724 0.266 ----- -0.132 RESID 87 (R): 3.279 -0.088 ----- 1.509 -0.956 0.782 RESID 88 (G): -0.636 ----- -1.107 0.848 ----- 0.045 RESID 89 (L): -3.647 0.673 0.253 -1.305 1.293 0.004 RESID 90 (A): -7.744 0.468 ----- -0.526 2.475 0.082 RESID 91 (Y): 3.841 0.271 ----- -1.690 -2.929 0.258 RESID 92 (I): -1.230 0.313 ----- -0.456 -1.654 -0.452 RESID 93 (Y): -2.438 -0.051 -0.029 0.845 0.499 0.291 RESID 94 (A): -0.614 0.351 -1.498 -0.369 1.771 0.067 RESID 95 (D): 2.752 0.148 -0.049 0.810 -1.103 0.404 RESID 96 (G): -0.053 ----- -0.286 0.372 ----- 1.254 RESID 97 (K): -0.805 0.175 -0.118 -1.093 -0.141 -0.163 RESID 98 (M): -0.268 -0.840 0.433 -0.213 1.644 0.328 RESID 99 (V): 7.318 0.099 -0.274 -0.309 0.842 1.056 RESID 100 (N): -9.466 -0.134 -2.692 -0.681 -2.525 1.783 RESID 101 (E): -7.957 -0.268 -1.847 -0.617 1.519 -2.043 RESID 102 (A): 0.137 0.117 -0.510 -0.003 -0.120 -0.618 RESID 103 (L): -2.556 -0.573 -0.067 0.022 3.571 -0.180 RESID 104 (V): -1.766 -0.019 2.849 0.249 0.367 -1.595 RESID 105 (R): 3.454 -0.190 -1.681 -0.006 -1.494 1.143 RESID 106 (Q): -3.456 0.172 -1.053 -2.095 -0.609 -0.752 RESID 107 (G): 0.978 ----- -1.461 1.151 ----- 0.411 RESID 108 (L): -4.445 -0.229 -2.113 -0.011 2.340 -0.562 RESID 109 (A): -5.703 -0.674 -0.356 -0.499 2.129 -0.119 RESID 110 (K): -0.309 0.145 0.500 -0.298 -0.852 -0.329 RESID 111 (V): -0.248 0.107 1.597 1.915 -0.993 -0.081 RESID 112 (A): -0.712 -0.063 -0.293 -0.314 0.600 -0.546 RESID 113 (Y): 3.437 -0.004 -0.107 -0.584 -1.772 0.401 RESID 114 (V): -0.109 0.218 ----- 0.278 1.408 -0.276 RESID 115 (Y): 5.855 0.233 0.564 0.875 -1.581 0.667 RESID 116 (K): -0.203 -0.115 ----- -0.386 -0.195 -0.290 RESID 117 (G): -4.537 ----- -0.285 0.356 ----- -0.084 RESID 118 (N): -4.838 -0.065 -0.011 -1.574 0.465 -0.635 RESID 119 (N): -2.501 -0.113 1.883 -1.764 -0.486 -0.601 RESID 120 (T): 4.711 -0.219 1.966 1.947 -1.852 2.408 RESID 121 (H): -5.368 0.320 -0.466 -1.303 -1.082 -0.968 RESID 122 (E): -1.892 -0.240 -0.557 1.299 0.079 -0.887 RESID 123 (Q): -0.290 -0.073 0.545 1.074 -0.052 0.465 RESID 124 (L): 0.141 -0.021 0.936 0.588 0.436 0.265 RESID 125 (L): 1.190 0.092 0.069 -0.632 -0.701 -0.607 RESID 126 (R): 0.384 0.133 1.584 0.605 -0.349 0.276 RESID 127 (K): 1.121 0.154 ----- 1.074 0.186 -0.037 RESID 128 (A): 1.541 0.261 ----- -0.250 -0.481 -0.784 RESID 129 (E): 0.266 -0.221 -1.086 -0.230 1.543 -0.125 RESID 130 (A): -1.560 0.141 1.531 -0.154 -0.048 -0.245 RESID 131 (Q): -0.882 0.087 -0.318 -0.229 -0.510 -0.693 RESID 132 (A): 1.285 -0.105 0.154 0.792 0.058 -0.175 RESID 133 (K): -1.479 -0.040 1.891 0.355 0.300 0.347 RESID 134 (K): 5.099 -0.096 0.029 0.783 0.316 -0.134 RESID 135 (E): -1.660 -0.145 -1.702 -0.561 -0.124 -0.239 RESID 136 (K): 1.207 -0.560 -0.515 0.243 -0.356 -0.205 RESID 137 (L): -3.203 -0.161 1.138 0.249 2.156 -0.732 RESID 138 (N): -3.974 0.013 0.145 -0.158 1.944 0.314 RESID 139 (I): 9.347 -0.035 -0.973 1.933 0.436 1.192 RESID 140 (W): 0.937 0.307 -1.838 -1.736 0.354 -0.231 RESID 141 (S): -0.690 -0.184 -0.231 -1.291 1.265 0.417 RESID 142 (E): -0.556 -0.162 0.724 0.503 0.837 0.432 RESID 143 (D): 3.801 -0.048 -0.573 -0.983 0.312 0.854 RESID 144 (N): 6.900 0.502 0.696 -1.208 3.048 0.225 RESID 145 (A): 6.292 -0.120 1.152 1.871 -0.778 0.332 RESID 146 (D): -1.261 0.092 0.570 -1.026 1.717 -0.034 RESID 147 (S): 3.625 0.092 0.314 0.272 -0.069 -0.657 RESID 148 (G): -1.178 ----- ----- -0.131 ----- -0.719 DATA CS_STAT_INFO N RMS: 3.848 ppm Count: 137 Average Difference: 0.437 +/- 3.837 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 158 Average Difference: -0.032 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 123 Average Difference: 0.053 +/- 1.133 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 147 Average Difference: -0.055 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 136 Average Difference: -0.183 +/- 1.311 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 137 Average Difference: -0.042 +/- 0.631 ppm