For BMRB entry 17849: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.627 -0.120 RESID 2 (S): CA 58.342 58.342 57.941 0.400 RESID 2 (S): CB 63.883 63.883 63.752 0.131 RESID 3 (N): HA 4.764 4.764 4.963 -0.199 RESID 3 (N): C 174.784 174.784 173.927 0.857 RESID 3 (N): CA 53.125 53.125 52.430 0.695 RESID 3 (N): CB 38.893 38.893 40.976 -2.083 RESID 4 (L): N 121.466 121.466 121.499 -0.033 RESID 4 (L): HA 4.700 4.700 4.569 0.131 RESID 4 (L): C 177.665 177.665 176.825 0.840 RESID 4 (L): CA 54.512 54.512 55.504 -0.992 RESID 4 (L): CB 43.639 43.639 42.412 1.227 RESID 4 (L): H 8.097 8.097 8.577 -0.480 RESID 5 (T): N 112.990 112.990 114.617 -1.627 RESID 5 (T): HA 4.481 4.481 4.729 -0.248 RESID 5 (T): C 175.474 175.474 175.188 0.286 RESID 5 (T): CA 60.528 60.528 59.546 0.982 RESID 5 (T): CB 71.244 71.244 71.620 -0.376 RESID 5 (T): H 8.778 8.778 7.958 0.820 RESID 6 (E): N 120.343 120.343 121.056 -0.713 RESID 6 (E): HA 4.002 4.002 3.933 0.069 RESID 6 (E): C 179.568 179.568 178.527 1.041 RESID 6 (E): CA 60.176 60.176 59.739 0.437 RESID 6 (E): CB 29.225 29.225 29.167 0.058 RESID 6 (E): H 9.078 9.078 9.055 0.023 RESID 7 (E): N 119.544 119.544 119.844 -0.300 RESID 7 (E): HA 4.111 4.111 3.988 0.123 RESID 7 (E): C 179.170 179.170 178.982 0.188 RESID 7 (E): CA 60.037 60.037 59.167 0.870 RESID 7 (E): CB 29.117 29.117 29.444 -0.327 RESID 7 (E): H 8.820 8.820 7.645 1.175 RESID 8 (Q): N 119.824 119.824 118.870 0.954 RESID 8 (Q): HA 4.164 4.164 3.957 0.207 RESID 8 (Q): C 179.652 179.652 178.960 0.692 RESID 8 (Q): CA 58.752 58.752 58.835 -0.083 RESID 8 (Q): CB 29.739 29.739 28.811 0.928 RESID 8 (Q): H 7.812 7.812 7.562 0.250 RESID 9 (I): N 120.978 120.978 120.024 0.954 RESID 9 (I): HA 3.852 3.852 3.933 -0.081 RESID 9 (I): C 177.899 177.899 178.223 -0.324 RESID 9 (I): CA 66.576 66.576 65.681 0.895 RESID 9 (I): CB 37.989 37.989 37.728 0.261 RESID 9 (I): H 8.634 8.634 8.512 0.122 RESID 10 (A): N 121.528 121.528 121.601 -0.073 RESID 10 (A): HA 4.106 4.106 4.148 -0.042 RESID 10 (A): C 180.886 180.886 179.189 1.697 RESID 10 (A): CA 55.418 55.418 55.069 0.349 RESID 10 (A): CB 17.775 17.775 18.107 -0.332 RESID 10 (A): H 8.142 8.142 8.047 0.095 RESID 11 (E): N 118.807 118.807 116.918 1.889 RESID 11 (E): HA 4.214 4.214 4.272 -0.058 RESID 11 (E): C 180.292 180.292 178.603 1.689 RESID 11 (E): CA 59.364 59.364 58.070 1.294 RESID 11 (E): CB 29.788 29.788 30.001 -0.213 RESID 11 (E): H 7.810 7.810 7.887 -0.077 RESID 12 (F): N 118.671 118.671 120.418 -1.747 RESID 12 (F): HA 4.647 4.647 4.455 0.192 RESID 12 (F): C 179.032 179.032 177.668 1.364 RESID 12 (F): CA 63.160 63.160 61.003 2.157 RESID 12 (F): CB 39.015 39.015 38.888 0.127 RESID 12 (F): H 8.432 8.432 8.680 -0.248 RESID 13 (K): N 123.536 123.536 118.976 4.560 RESID 13 (K): HA 3.840 3.840 3.747 0.093 RESID 13 (K): C 179.114 179.114 178.915 0.199 RESID 13 (K): CA 60.088 60.088 59.704 0.384 RESID 13 (K): CB 31.652 31.652 32.016 -0.363 RESID 13 (K): H 8.981 8.981 8.529 0.452 RESID 14 (E): N 119.691 119.691 119.392 0.299 RESID 14 (E): HA 4.097 4.097 4.251 -0.154 RESID 14 (E): C 179.285 179.285 178.360 0.925 RESID 14 (E): CA 59.245 59.245 58.400 0.845 RESID 14 (E): CB 29.641 29.641 29.665 -0.024 RESID 14 (E): H 7.737 7.737 7.564 0.173 RESID 15 (A): N 120.127 120.127 123.017 -2.890 RESID 15 (A): HA 4.167 4.167 4.108 0.059 RESID 15 (A): C 178.607 178.607 179.825 -1.218 RESID 15 (A): CA 55.059 55.059 55.006 0.053 RESID 15 (A): CB 19.131 19.131 18.531 0.600 RESID 15 (A): H 7.747 7.747 7.645 0.102 RESID 16 (F): N 119.058 119.058 118.343 0.715 RESID 16 (F): HA 3.307 3.307 4.016 -0.709 RESID 16 (F): C 177.236 177.236 176.959 0.277 RESID 16 (F): CA 61.705 61.705 61.353 0.352 RESID 16 (F): CB 39.752 39.752 39.067 0.685 RESID 16 (F): H 8.908 8.908 8.738 0.170 RESID 17 (A): N 119.352 119.352 122.760 -3.408 RESID 17 (A): HA 4.123 4.123 4.007 0.116 RESID 17 (A): C 178.680 178.680 179.120 -0.440 RESID 17 (A): CA 54.539 54.539 55.046 -0.507 RESID 17 (A): CB 18.215 18.215 18.015 0.200 RESID 17 (A): H 7.877 7.877 8.053 -0.176 RESID 18 (L): N 115.281 115.281 116.799 -1.518 RESID 18 (L): HA 4.055 4.055 4.008 0.047 RESID 18 (L): C 178.393 178.393 178.330 0.063 RESID 18 (L): CA 56.642 56.642 56.818 -0.176 RESID 18 (L): CB 41.743 41.743 40.735 1.008 RESID 18 (L): H 7.369 7.369 7.710 -0.341 RESID 19 (F): N 115.719 115.719 112.953 2.766 RESID 19 (F): HA 4.209 4.209 4.348 -0.139 RESID 19 (F): C 176.704 176.704 175.567 1.137 RESID 19 (F): CA 59.233 59.233 59.048 0.185 RESID 19 (F): CB 41.670 41.670 40.089 1.581 RESID 19 (F): H 7.468 7.468 7.844 -0.376 RESID 20 (D): N 117.209 117.209 119.838 -2.629 RESID 20 (D): HA 4.461 4.461 4.794 -0.333 RESID 20 (D): C 176.557 176.557 175.911 0.646 RESID 20 (D): CA 52.245 52.245 53.543 -1.298 RESID 20 (D): CB 39.147 39.147 41.524 -2.377 RESID 20 (D): H 7.488 7.488 7.958 -0.470 RESID 21 (K): N 124.086 124.086 126.118 -2.032 RESID 21 (K): HA 3.998 3.998 4.251 -0.253 RESID 21 (K): C 177.844 177.844 177.968 -0.124 RESID 21 (K): CA 58.308 58.308 58.204 0.104 RESID 21 (K): CB 32.452 32.452 32.850 -0.398 RESID 21 (K): H 7.376 7.376 8.374 -0.998 RESID 22 (D): N 114.097 114.097 115.794 -1.697 RESID 22 (D): HA 4.604 4.604 4.493 0.111 RESID 22 (D): C 176.349 176.349 176.421 -0.072 RESID 22 (D): CA 52.703 52.703 53.848 -1.145 RESID 22 (D): CB 39.355 39.355 40.379 -1.024 RESID 22 (D): H 8.113 8.113 7.978 0.135 RESID 23 (N): N 115.562 115.562 118.307 -2.745 RESID 23 (N): HA 4.395 4.395 4.519 -0.124 RESID 23 (N): C 174.864 174.864 174.750 0.114 RESID 23 (N): CA 54.400 54.400 53.642 0.758 RESID 23 (N): CB 37.924 37.924 37.543 0.381 RESID 23 (N): H 8.048 8.048 8.199 -0.151 RESID 24 (N): N 117.615 117.615 118.083 -0.468 RESID 24 (N): HA 4.835 4.835 4.782 0.053 RESID 24 (N): C 177.445 177.445 176.179 1.266 RESID 24 (N): CA 52.415 52.415 53.424 -1.009 RESID 24 (N): CB 38.481 38.481 39.870 -1.389 RESID 24 (N): H 8.517 8.517 8.955 -0.438 RESID 25 (G): N 114.308 114.308 108.964 5.344 RESID 25 (G): C 173.105 173.105 173.488 -0.383 RESID 25 (G): CA 45.480 45.480 45.063 0.417 RESID 25 (G): H 10.729 10.729 8.771 1.958 RESID 26 (S): N 113.267 113.267 116.618 -3.351 RESID 26 (S): HA 5.330 5.330 5.561 -0.231 RESID 26 (S): C 172.610 172.610 173.787 -1.177 RESID 26 (S): CA 57.375 57.375 56.769 0.606 RESID 26 (S): CB 66.504 66.504 65.396 1.108 RESID 26 (S): H 7.773 7.773 7.986 -0.213 RESID 27 (I): N 127.124 127.124 125.422 1.702 RESID 27 (I): HA 4.888 4.888 4.668 0.220 RESID 27 (I): C 175.876 175.876 175.605 0.271 RESID 27 (I): CA 60.036 60.036 60.218 -0.182 RESID 27 (I): CB 38.896 38.896 41.262 -2.366 RESID 27 (I): H 9.848 9.848 8.112 1.736 RESID 28 (S): N 124.825 124.825 119.615 5.210 RESID 28 (S): HA 4.771 4.771 5.406 -0.635 RESID 28 (S): C 175.395 175.395 176.178 -0.783 RESID 28 (S): CA 56.680 56.680 56.302 0.378 RESID 28 (S): CB 66.154 66.154 66.085 0.068 RESID 28 (S): H 9.347 9.347 8.309 1.038 RESID 29 (S): N 116.882 116.882 120.176 -3.294 RESID 29 (S): HA 4.144 4.144 4.166 -0.022 RESID 29 (S): C 176.516 176.516 176.533 -0.017 RESID 29 (S): CA 62.634 62.634 61.740 0.894 RESID 29 (S): CB 62.227 62.227 62.922 -0.695 RESID 29 (S): H 9.604 9.604 9.061 0.543 RESID 30 (S): N 116.141 116.141 117.421 -1.280 RESID 30 (S): HA 4.327 4.327 4.158 0.169 RESID 30 (S): C 177.965 177.965 176.727 1.238 RESID 30 (S): CA 61.341 61.341 61.755 -0.414 RESID 30 (S): CB 62.429 62.429 62.932 -0.503 RESID 30 (S): H 8.184 8.184 8.595 -0.411 RESID 31 (E): N 124.933 124.933 122.234 2.699 RESID 31 (E): HA 4.091 4.091 4.079 0.012 RESID 31 (E): C 179.355 179.355 179.173 0.182 RESID 31 (E): CA 59.442 59.442 58.953 0.489 RESID 31 (E): CB 29.335 29.335 29.709 -0.374 RESID 31 (E): H 7.973 7.973 8.181 -0.208 RESID 32 (L): N 120.778 120.778 120.504 0.274 RESID 32 (L): HA 4.167 4.167 4.203 -0.036 RESID 32 (L): C 178.364 178.364 178.970 -0.606 RESID 32 (L): CA 58.347 58.347 57.581 0.766 RESID 32 (L): CB 42.111 42.111 41.255 0.855 RESID 32 (L): H 8.616 8.616 8.490 0.126 RESID 33 (A): N 120.423 120.423 120.107 0.316 RESID 33 (A): HA 3.876 3.876 4.045 -0.169 RESID 33 (A): C 179.394 179.394 179.306 0.088 RESID 33 (A): CA 55.788 55.788 55.412 0.376 RESID 33 (A): CB 18.518 18.518 18.251 0.267 RESID 33 (A): H 8.688 8.688 8.458 0.230 RESID 34 (T): N 114.299 114.299 114.311 -0.012 RESID 34 (T): HA 3.902 3.902 4.014 -0.112 RESID 34 (T): C 177.161 177.161 175.729 1.432 RESID 34 (T): CA 67.173 67.173 66.729 0.444 RESID 34 (T): CB 68.712 68.712 68.702 0.010 RESID 34 (T): H 8.219 8.219 7.793 0.426 RESID 35 (V): N 122.638 122.638 119.866 2.772 RESID 35 (V): HA 3.584 3.584 3.714 -0.130 RESID 35 (V): C 178.403 178.403 177.191 1.212 RESID 35 (V): CA 66.884 66.884 65.922 0.962 RESID 35 (V): CB 31.361 31.361 31.674 -0.313 RESID 35 (V): H 7.791 7.791 7.630 0.161 RESID 36 (M): N 117.307 117.307 118.646 -1.339 RESID 36 (M): HA 3.906 3.906 4.171 -0.265 RESID 36 (M): C 178.456 178.456 178.470 -0.014 RESID 36 (M): CA 59.787 59.787 57.048 2.739 RESID 36 (M): CB 32.548 32.548 31.179 1.369 RESID 36 (M): H 8.308 8.308 7.621 0.687 RESID 37 (R): N 118.384 118.384 116.484 1.900 RESID 37 (R): HA 4.757 4.757 4.328 0.429 RESID 37 (R): C 181.371 181.371 178.099 3.272 RESID 37 (R): CA 58.887 58.887 58.530 0.357 RESID 37 (R): CB 30.098 30.098 29.305 0.793 RESID 37 (R): H 8.634 8.634 8.400 0.234 RESID 38 (S): N 118.916 118.916 112.630 6.286 RESID 38 (S): HA 4.339 4.339 4.350 -0.011 RESID 38 (S): C 174.705 174.705 175.755 -1.050 RESID 38 (S): CA 61.793 61.793 59.221 2.572 RESID 38 (S): CB 62.713 62.713 63.663 -0.950 RESID 38 (S): H 8.226 8.226 7.527 0.699 RESID 39 (L): N 119.948 119.948 120.455 -0.507 RESID 39 (L): HA 4.296 4.296 4.060 0.236 RESID 39 (L): C 176.723 176.723 177.796 -1.073 RESID 39 (L): CA 54.560 54.560 57.051 -2.491 RESID 39 (L): CB 41.989 41.989 42.358 -0.368 RESID 39 (L): H 7.331 7.331 7.953 -0.622 RESID 40 (G): N 105.997 105.997 103.029 2.968 RESID 40 (G): C 174.405 174.405 173.770 0.635 RESID 40 (G): CA 45.188 45.188 45.225 -0.037 RESID 40 (G): H 7.889 7.889 7.678 0.211 RESID 41 (L): N 120.071 120.071 119.307 0.764 RESID 41 (L): HA 4.486 4.486 5.028 -0.542 RESID 41 (L): C 175.829 175.829 175.256 0.573 RESID 41 (L): CA 54.187 54.187 53.148 1.039 RESID 41 (L): CB 42.573 42.573 43.697 -1.124 RESID 41 (L): H 7.592 7.592 7.777 -0.185 RESID 42 (S): N 112.869 112.869 115.303 -2.434 RESID 42 (S): HA 4.797 4.797 4.817 -0.020 RESID 42 (S): CA 54.960 54.960 55.785 -0.825 RESID 42 (S): CB 63.177 63.177 63.727 -0.550 RESID 42 (S): H 8.761 8.761 8.340 0.421 RESID 43 (P): HA 4.708 4.708 4.552 0.156 RESID 43 (P): C 177.533 177.533 175.827 1.706 RESID 43 (P): CA 62.175 62.175 62.599 -0.424 RESID 43 (P): CB 31.874 31.874 32.258 -0.384 RESID 44 (S): N 119.089 119.089 118.249 0.840 RESID 44 (S): HA 4.574 4.574 4.537 0.037 RESID 44 (S): C 174.803 174.803 175.634 -0.831 RESID 44 (S): CA 56.786 56.786 57.411 -0.625 RESID 44 (S): CB 65.387 65.387 64.594 0.793 RESID 44 (S): H 9.014 9.014 8.282 0.732 RESID 45 (E): N 121.343 121.343 126.021 -4.678 RESID 45 (E): HA 3.944 3.944 3.865 0.079 RESID 45 (E): C 178.978 178.978 178.350 0.628 RESID 45 (E): CA 60.106 60.106 60.440 -0.334 RESID 45 (E): CB 29.303 29.303 29.757 -0.454 RESID 45 (E): H 8.925 8.925 9.031 -0.106 RESID 46 (A): N 120.822 120.822 120.069 0.753 RESID 46 (A): HA 4.146 4.146 4.169 -0.023 RESID 46 (A): C 179.782 179.782 180.026 -0.244 RESID 46 (A): CA 55.086 55.086 54.832 0.254 RESID 46 (A): CB 18.256 18.256 17.759 0.497 RESID 46 (A): H 8.339 8.339 8.455 -0.116 RESID 47 (E): N 118.432 118.432 118.017 0.415 RESID 47 (E): HA 4.074 4.074 4.225 -0.151 RESID 47 (E): C 180.222 180.222 178.745 1.477 RESID 47 (E): CA 59.209 59.209 58.774 0.435 RESID 47 (E): CB 29.885 29.885 29.298 0.587 RESID 47 (E): H 7.759 7.759 7.597 0.162 RESID 48 (V): N 120.023 120.023 120.269 -0.246 RESID 48 (V): HA 3.498 3.498 3.747 -0.249 RESID 48 (V): C 177.380 177.380 177.659 -0.279 RESID 48 (V): CA 67.258 67.258 65.080 2.178 RESID 48 (V): CB 31.361 31.361 30.838 0.523 RESID 48 (V): H 8.174 8.174 8.342 -0.168 RESID 49 (N): N 118.475 118.475 118.540 -0.065 RESID 49 (N): HA 4.405 4.405 4.196 0.209 RESID 49 (N): C 177.352 177.352 177.132 0.220 RESID 49 (N): CA 56.710 56.710 56.687 0.023 RESID 49 (N): CB 38.270 38.270 37.956 0.314 RESID 49 (N): H 8.208 8.208 8.652 -0.444 RESID 50 (D): N 120.147 120.147 120.489 -0.342 RESID 50 (D): HA 4.482 4.482 4.425 0.057 RESID 50 (D): C 178.973 178.973 178.403 0.570 RESID 50 (D): CA 57.440 57.440 56.804 0.636 RESID 50 (D): CB 40.180 40.180 40.897 -0.717 RESID 50 (D): H 8.400 8.400 7.587 0.813 RESID 51 (L): N 121.706 121.706 118.686 3.020 RESID 51 (L): HA 4.108 4.108 4.140 -0.032 RESID 51 (L): C 178.796 178.796 178.388 0.408 RESID 51 (L): CA 58.132 58.132 57.049 1.083 RESID 51 (L): CB 41.890 41.890 41.858 0.031 RESID 51 (L): H 7.830 7.830 8.090 -0.260 RESID 52 (M): N 117.267 117.267 117.284 -0.017 RESID 52 (M): HA 4.145 4.145 4.251 -0.106 RESID 52 (M): C 178.260 178.260 178.750 -0.490 RESID 52 (M): CA 57.418 57.418 56.738 0.680 RESID 52 (M): CB 30.089 30.089 30.999 -0.910 RESID 52 (M): H 8.601 8.601 8.600 0.001 RESID 53 (N): N 115.368 115.368 118.669 -3.301 RESID 53 (N): HA 4.573 4.573 4.420 0.153 RESID 53 (N): C 176.890 176.890 176.289 0.601 RESID 53 (N): CA 55.332 55.332 55.875 -0.543 RESID 53 (N): CB 38.154 38.154 38.359 -0.205 RESID 53 (N): H 8.239 8.239 8.120 0.119 RESID 54 (E): N 117.437 117.437 117.906 -0.469 RESID 54 (E): HA 4.250 4.250 4.075 0.175 RESID 54 (E): C 177.019 177.019 179.232 -2.213 RESID 54 (E): CA 57.687 57.687 58.729 -1.042 RESID 54 (E): CB 30.093 30.093 29.795 0.298 RESID 54 (E): H 7.625 7.625 7.615 0.010 RESID 55 (I): N 117.098 117.098 118.183 -1.085 RESID 55 (I): HA 3.901 3.901 3.724 0.177 RESID 55 (I): C 176.027 176.027 175.905 0.122 RESID 55 (I): CA 62.637 62.637 63.885 -1.248 RESID 55 (I): CB 40.036 40.036 37.963 2.073 RESID 55 (I): H 7.496 7.496 7.360 0.136 RESID 56 (D): N 118.367 118.367 119.485 -1.118 RESID 56 (D): HA 4.417 4.417 4.678 -0.261 RESID 56 (D): C 175.761 175.761 176.095 -0.334 RESID 56 (D): CA 54.407 54.407 54.867 -0.459 RESID 56 (D): CB 41.233 41.233 41.234 -0.001 RESID 56 (D): H 8.329 8.329 7.589 0.740 RESID 57 (V): N 126.262 126.262 123.402 2.860 RESID 57 (V): HA 4.006 4.006 3.990 0.016 RESID 57 (V): C 177.253 177.253 176.595 0.658 RESID 57 (V): CA 64.225 64.225 64.085 0.140 RESID 57 (V): CB 33.186 33.186 32.603 0.583 RESID 57 (V): H 8.116 8.116 8.497 -0.381 RESID 58 (D): N 116.896 116.896 118.394 -1.498 RESID 58 (D): HA 4.572 4.572 4.644 -0.072 RESID 58 (D): C 177.670 177.670 176.913 0.757 RESID 58 (D): CA 53.805 53.805 53.815 -0.010 RESID 58 (D): CB 39.993 39.993 41.286 -1.293 RESID 58 (D): H 8.356 8.356 8.218 0.138 RESID 59 (G): N 107.989 107.989 108.660 -0.671 RESID 59 (G): C 174.661 174.661 174.867 -0.206 RESID 59 (G): CA 47.079 47.079 45.338 1.741 RESID 59 (G): H 7.622 7.622 8.469 -0.847 RESID 60 (N): N 118.703 118.703 117.067 1.636 RESID 60 (N): HA 4.542 4.542 4.633 -0.091 RESID 60 (N): C 175.787 175.787 175.665 0.122 RESID 60 (N): CA 52.283 52.283 53.001 -0.718 RESID 60 (N): CB 37.184 37.184 39.276 -2.092 RESID 60 (N): H 8.096 8.096 8.428 -0.332 RESID 61 (H): N 117.475 117.475 115.493 1.982 RESID 61 (H): HA 3.868 3.868 4.313 -0.445 RESID 61 (H): C 172.407 172.407 172.816 -0.409 RESID 61 (H): CA 56.428 56.428 56.828 -0.400 RESID 61 (H): CB 26.973 26.973 27.834 -0.861 RESID 61 (H): H 9.998 9.998 8.774 1.224 RESID 62 (Q): N 112.629 112.629 115.062 -2.433 RESID 62 (Q): HA 4.809 4.809 5.408 -0.599 RESID 62 (Q): C 174.654 174.654 174.738 -0.084 RESID 62 (Q): CA 53.808 53.808 54.201 -0.393 RESID 62 (Q): CB 32.125 32.125 33.440 -1.315 RESID 62 (Q): H 7.541 7.541 8.922 -1.381 RESID 63 (I): N 123.800 123.800 123.859 -0.059 RESID 63 (I): HA 5.046 5.046 4.450 0.596 RESID 63 (I): C 176.626 176.626 175.753 0.873 RESID 63 (I): CA 59.893 59.893 58.334 1.558 RESID 63 (I): CB 39.180 39.180 37.850 1.330 RESID 63 (I): H 9.312 9.312 8.792 0.520 RESID 64 (E): N 128.941 128.941 127.849 1.092 RESID 64 (E): HA 4.976 4.976 4.533 0.443 RESID 64 (E): C 178.001 178.001 177.147 0.854 RESID 64 (E): CA 57.720 57.720 55.344 2.376 RESID 64 (E): CB 31.228 31.228 32.166 -0.938 RESID 64 (E): H 8.846 8.846 8.268 0.578 RESID 65 (F): N 124.119 124.119 123.528 0.591 RESID 65 (F): HA 3.526 3.526 4.028 -0.502 RESID 65 (F): C 176.981 176.981 176.968 0.013 RESID 65 (F): CA 62.264 62.264 60.168 2.096 RESID 65 (F): CB 37.824 37.824 38.872 -1.048 RESID 65 (F): H 9.488 9.488 8.965 0.523 RESID 66 (S): N 112.445 112.445 114.075 -1.630 RESID 66 (S): HA 3.667 3.667 4.125 -0.458 RESID 66 (S): C 177.385 177.385 176.365 1.020 RESID 66 (S): CA 61.503 61.503 60.704 0.799 RESID 66 (S): CB 61.285 61.285 62.466 -1.181 RESID 66 (S): H 8.972 8.972 8.128 0.844 RESID 67 (E): N 122.775 122.775 124.002 -1.227 RESID 67 (E): HA 4.120 4.120 3.931 0.189 RESID 67 (E): C 178.567 178.567 178.714 -0.147 RESID 67 (E): CA 57.843 57.843 59.471 -1.628 RESID 67 (E): CB 29.249 29.249 29.405 -0.156 RESID 67 (E): H 6.799 6.799 8.131 -1.332 RESID 68 (F): N 123.231 123.231 119.364 3.867 RESID 68 (F): HA 3.831 3.831 4.073 -0.242 RESID 68 (F): C 175.936 175.936 177.772 -1.836 RESID 68 (F): CA 61.116 61.116 61.499 -0.383 RESID 68 (F): CB 40.215 40.215 39.383 0.833 RESID 68 (F): H 8.176 8.176 8.764 -0.588 RESID 69 (L): N 118.554 118.554 117.862 0.692 RESID 69 (L): HA 3.166 3.166 3.841 -0.675 RESID 69 (L): C 179.074 179.074 178.637 0.437 RESID 69 (L): CA 57.132 57.132 57.193 -0.061 RESID 69 (L): CB 41.266 41.266 41.083 0.183 RESID 69 (L): H 8.626 8.626 7.747 0.879 RESID 70 (A): N 120.878 120.878 123.505 -2.627 RESID 70 (A): HA 3.885 3.885 3.940 -0.055 RESID 70 (A): C 179.914 179.914 179.237 0.677 RESID 70 (A): CA 54.970 54.970 54.594 0.376 RESID 70 (A): CB 17.777 17.777 17.841 -0.064 RESID 70 (A): H 7.322 7.322 7.564 -0.242 RESID 71 (L): N 118.871 118.871 115.730 3.141 RESID 71 (L): HA 3.928 3.928 3.636 0.292 RESID 71 (L): C 178.009 178.009 177.881 0.128 RESID 71 (L): CA 57.744 57.744 56.876 0.868 RESID 71 (L): CB 41.412 41.412 40.928 0.484 RESID 71 (L): H 7.219 7.219 7.368 -0.149 RESID 72 (M): N 113.480 113.480 112.406 1.074 RESID 72 (M): HA 4.165 4.165 4.394 -0.229 RESID 72 (M): CA 55.413 55.413 57.102 -1.690 RESID 72 (M): CB 31.199 31.199 33.515 -2.316 RESID 72 (M): H 7.486 7.486 7.946 -0.460 RESID 73 (S): HA 4.337 4.337 4.396 -0.059 RESID 73 (S): C 174.241 174.241 175.944 -1.703 RESID 73 (S): CA 59.132 59.132 60.091 -0.959 RESID 73 (S): CB 63.649 63.649 63.207 0.442 RESID 73 (S): H 7.699 7.699 7.984 -0.285 RESID 74 (R): N 121.213 121.213 119.608 1.605 RESID 74 (R): HA 4.211 4.211 3.904 0.307 RESID 74 (R): C 175.638 175.638 176.403 -0.765 RESID 74 (R): CA 56.850 56.850 58.736 -1.886 RESID 74 (R): CB 30.672 30.672 29.787 0.885 RESID 74 (R): H 7.400 7.400 8.003 -0.603 RESID 75 (Q): N 118.914 118.914 118.237 0.677 RESID 75 (Q): CB 29.315 29.315 29.164 0.151 RESID 75 (Q): H 8.090 8.090 7.947 0.143 RESID 77 (K): HA 4.387 4.387 4.138 0.249 RESID 77 (K): C 176.410 176.410 176.648 -0.238 RESID 77 (K): CA 56.042 56.042 58.266 -2.224 RESID 77 (K): CB 33.157 33.157 32.510 0.647 RESID 78 (S): N 116.257 116.257 114.221 2.036 RESID 78 (S): HA 4.422 4.422 4.439 -0.017 RESID 78 (S): C 174.436 174.436 174.196 0.240 RESID 78 (S): CA 58.366 58.366 58.187 0.179 RESID 78 (S): CB 63.855 63.855 63.733 0.122 RESID 78 (S): H 8.332 8.332 7.967 0.365 RESID 79 (N): N 120.267 120.267 123.809 -3.542 RESID 79 (N): HA 4.727 4.727 4.757 -0.030 RESID 79 (N): C 174.966 174.966 174.210 0.756 RESID 79 (N): CA 53.467 53.467 53.516 -0.049 RESID 79 (N): CB 38.869 38.869 38.590 0.279 RESID 79 (N): H 8.548 8.548 8.678 -0.130 RESID 80 (D): N 119.659 119.659 120.458 -0.799 RESID 80 (D): HA 4.617 4.617 4.759 -0.142 RESID 80 (D): C 176.412 176.412 174.472 1.940 RESID 80 (D): CA 54.710 54.710 54.437 0.273 RESID 80 (D): CB 41.223 41.223 41.230 -0.007 RESID 80 (D): H 8.325 8.325 8.173 0.152 RESID 81 (S): N 115.425 115.425 111.730 3.695 RESID 81 (S): HA 4.414 4.414 4.435 -0.021 RESID 81 (S): C 174.733 174.733 173.094 1.639 RESID 81 (S): CA 59.183 59.183 57.077 2.106 RESID 81 (S): CB 63.784 63.784 65.622 -1.838 RESID 81 (S): H 8.256 8.256 7.255 1.001 RESID 82 (E): N 121.456 121.456 124.325 -2.869 RESID 82 (E): HA 4.323 4.323 4.117 0.206 RESID 82 (E): C 176.385 176.385 176.756 -0.371 RESID 82 (E): CA 56.728 56.728 57.235 -0.507 RESID 82 (E): CB 29.872 29.872 29.742 0.130 RESID 82 (E): H 8.375 8.375 8.681 -0.306 RESID 83 (Q): N 120.069 120.069 124.608 -4.539 RESID 83 (Q): HA 4.305 4.305 4.287 0.018 RESID 83 (Q): C 176.054 176.054 177.475 -1.421 RESID 83 (Q): CA 56.147 56.147 57.042 -0.895 RESID 83 (Q): CB 29.303 29.303 28.988 0.315 RESID 83 (Q): H 8.233 8.233 8.736 -0.503 RESID 84 (E): N 122.390 122.390 120.682 1.708 RESID 84 (E): HA 4.291 4.291 4.096 0.195 RESID 84 (E): C 177.528 177.528 178.122 -0.594 RESID 84 (E): CA 57.198 57.198 58.218 -1.020 RESID 84 (E): CB 30.113 30.113 28.885 1.228 RESID 84 (E): H 8.567 8.567 8.683 -0.116 RESID 85 (L): N 122.788 122.788 120.339 2.449 RESID 85 (L): HA 4.195 4.195 4.187 0.008 RESID 85 (L): CA 56.517 56.517 57.350 -0.833 RESID 85 (L): CB 42.416 42.416 41.471 0.945 RESID 85 (L): H 8.434 8.434 8.038 0.396 RESID 86 (L): N 119.558 119.558 117.655 1.903 RESID 86 (L): HA 4.157 4.157 4.187 -0.030 RESID 86 (L): CA 56.119 56.119 56.950 -0.831 RESID 86 (L): CB 41.558 41.558 41.203 0.355 RESID 86 (L): H 8.037 8.037 7.399 0.638 RESID 87 (E): N 121.323 121.323 116.270 5.053 RESID 87 (E): HA 3.923 3.923 4.137 -0.214 RESID 87 (E): CA 59.547 59.547 58.544 1.003 RESID 87 (E): CB 29.343 29.343 29.603 -0.260 RESID 87 (E): H 8.192 8.192 7.450 0.742 RESID 88 (A): N 119.942 119.942 123.250 -3.308 RESID 88 (A): HA 4.076 4.076 4.297 -0.221 RESID 88 (A): C 178.281 178.281 178.925 -0.644 RESID 88 (A): CA 54.481 54.481 54.355 0.126 RESID 88 (A): CB 18.810 18.810 19.051 -0.241 RESID 88 (A): H 8.363 8.363 7.401 0.962 RESID 89 (F): N 111.807 111.807 115.188 -3.381 RESID 89 (F): HA 4.489 4.489 4.012 0.477 RESID 89 (F): C 176.632 176.632 176.495 0.137 RESID 89 (F): CA 58.478 58.478 58.467 0.011 RESID 89 (F): CB 38.642 38.642 38.068 0.574 RESID 89 (F): H 7.855 7.855 7.975 -0.120 RESID 90 (K): N 120.375 120.375 121.791 -1.416 RESID 90 (K): HA 3.998 3.998 4.131 -0.133 RESID 90 (K): C 178.490 178.490 178.059 0.431 RESID 90 (K): CA 59.994 59.994 58.254 1.740 RESID 90 (K): CB 31.914 31.914 32.106 -0.192 RESID 90 (K): H 7.957 7.957 7.310 0.647 RESID 91 (V): N 116.643 116.643 116.718 -0.075 RESID 91 (V): HA 3.874 3.874 3.827 0.047 RESID 91 (V): C 175.413 175.413 176.484 -1.071 RESID 91 (V): CA 63.693 63.693 65.242 -1.549 RESID 91 (V): CB 31.234 31.234 31.614 -0.381 RESID 91 (V): H 7.389 7.389 7.217 0.172 RESID 92 (F): N 115.769 115.769 115.246 0.523 RESID 92 (F): HA 4.520 4.520 4.448 0.072 RESID 92 (F): CA 59.175 59.175 57.457 1.718 RESID 92 (F): CB 40.234 40.234 38.689 1.545 RESID 92 (F): H 7.534 7.534 7.405 0.129 RESID 93 (D): N 115.397 115.397 119.677 -4.280 RESID 93 (D): HA 4.858 4.858 5.008 -0.150 RESID 93 (D): C 177.421 177.421 177.165 0.256 RESID 93 (D): CA 52.466 52.466 52.918 -0.452 RESID 93 (D): CB 38.980 38.980 39.756 -0.776 RESID 93 (D): H 7.543 7.543 8.182 -0.639 RESID 94 (K): N 125.591 125.591 124.240 1.351 RESID 94 (K): HA 4.079 4.079 4.279 -0.200 RESID 94 (K): C 177.856 177.856 177.355 0.501 RESID 94 (K): CA 57.930 57.930 57.592 0.338 RESID 94 (K): CB 32.394 32.394 32.474 -0.080 RESID 94 (K): H 7.873 7.873 8.043 -0.170 RESID 95 (N): N 112.796 112.796 115.783 -2.987 RESID 95 (N): HA 4.797 4.797 4.713 0.084 RESID 95 (N): C 176.619 176.619 175.649 0.970 RESID 95 (N): CA 51.910 51.910 52.757 -0.847 RESID 95 (N): CB 37.276 37.276 37.835 -0.559 RESID 95 (N): H 8.272 8.272 7.806 0.466 RESID 96 (G): N 109.132 109.132 108.648 0.484 RESID 96 (G): C 174.799 174.799 174.377 0.422 RESID 96 (G): CA 47.571 47.571 46.502 1.069 RESID 96 (G): H 7.654 7.654 7.605 0.049 RESID 97 (D): N 118.796 118.796 120.127 -1.331 RESID 97 (D): HA 4.530 4.530 4.666 -0.136 RESID 97 (D): C 177.137 177.137 177.342 -0.205 RESID 97 (D): CA 53.392 53.392 54.056 -0.664 RESID 97 (D): CB 40.389 40.389 41.514 -1.125 RESID 97 (D): H 8.090 8.090 8.358 -0.268 RESID 98 (G): N 112.962 112.962 107.709 5.253 RESID 98 (G): C 172.142 172.142 174.045 -1.903 RESID 98 (G): CA 45.724 45.724 45.588 0.136 RESID 98 (G): H 10.329 10.329 8.543 1.786 RESID 99 (L): N 119.691 119.691 120.320 -0.629 RESID 99 (L): HA 4.762 4.762 4.758 0.004 RESID 99 (L): C 176.162 176.162 174.864 1.298 RESID 99 (L): CA 52.824 52.824 53.404 -0.579 RESID 99 (L): CB 44.782 44.782 45.410 -0.628 RESID 99 (L): H 8.000 8.000 7.655 0.345 RESID 100 (I): N 127.464 127.464 119.013 8.451 RESID 100 (I): HA 4.674 4.674 4.914 -0.240 RESID 100 (I): C 175.006 175.006 175.170 -0.164 RESID 100 (I): CA 60.420 60.420 59.876 0.544 RESID 100 (I): CB 37.811 37.811 41.159 -3.348 RESID 100 (I): H 9.491 9.491 8.087 1.404 RESID 101 (S): N 123.104 123.104 118.754 4.350 RESID 101 (S): HA 4.770 4.770 4.852 -0.082 RESID 101 (S): C 174.847 174.847 174.756 0.091 RESID 101 (S): CA 55.854 55.854 56.660 -0.806 RESID 101 (S): CB 65.994 65.994 65.966 0.029 RESID 101 (S): H 9.058 9.058 8.294 0.764 RESID 102 (A): N 124.316 124.316 123.288 1.028 RESID 102 (A): HA 3.616 3.616 3.969 -0.353 RESID 102 (A): C 179.388 179.388 178.998 0.390 RESID 102 (A): CA 55.724 55.724 55.136 0.588 RESID 102 (A): CB 17.315 17.315 17.346 -0.031 RESID 102 (A): H 8.587 8.587 8.587 0.000 RESID 103 (A): N 118.346 118.346 120.189 -1.843 RESID 103 (A): HA 4.000 4.000 3.872 0.128 RESID 103 (A): C 181.188 181.188 179.743 1.445 RESID 103 (A): CA 55.058 55.058 54.370 0.688 RESID 103 (A): CB 18.389 18.389 18.163 0.226 RESID 103 (A): H 8.266 8.266 8.348 -0.082 RESID 104 (E): N 120.568 120.568 118.358 2.210 RESID 104 (E): HA 4.056 4.056 4.315 -0.259 RESID 104 (E): C 178.762 178.762 178.434 0.328 RESID 104 (E): CA 59.968 59.968 58.637 1.331 RESID 104 (E): CB 28.911 28.911 29.833 -0.922 RESID 104 (E): H 7.928 7.928 8.345 -0.417 RESID 105 (L): N 117.903 117.903 120.986 -3.083 RESID 105 (L): HA 4.029 4.029 3.964 0.065 RESID 105 (L): C 178.497 178.497 178.361 0.136 RESID 105 (L): CA 58.453 58.453 57.711 0.742 RESID 105 (L): CB 43.192 43.192 42.315 0.877 RESID 105 (L): H 7.926 7.926 8.390 -0.464 RESID 106 (K): N 115.836 115.836 118.200 -2.364 RESID 106 (K): HA 3.799 3.799 4.150 -0.351 RESID 106 (K): C 179.102 179.102 177.948 1.154 RESID 106 (K): CA 60.172 60.172 58.604 1.568 RESID 106 (K): CB 32.610 32.610 32.458 0.152 RESID 106 (K): H 8.337 8.337 8.392 -0.055 RESID 107 (H): N 119.620 119.620 118.436 1.184 RESID 107 (H): HA 4.254 4.254 4.441 -0.187 RESID 107 (H): C 178.167 178.167 177.641 0.526 RESID 107 (H): CA 59.928 59.928 58.308 1.620 RESID 107 (H): CB 30.584 30.584 30.207 0.377 RESID 107 (H): H 8.502 8.502 7.459 1.043 RESID 108 (V): N 118.595 118.595 121.178 -2.583 RESID 108 (V): HA 3.656 3.656 3.747 -0.091 RESID 108 (V): C 178.608 178.608 176.899 1.709 RESID 108 (V): CA 66.356 66.356 64.503 1.853 RESID 108 (V): CB 32.315 32.315 30.901 1.414 RESID 108 (V): H 8.348 8.348 8.257 0.091 RESID 109 (L): N 116.755 116.755 116.184 0.571 RESID 109 (L): HA 4.144 4.144 3.883 0.261 RESID 109 (L): C 179.267 179.267 177.782 1.485 RESID 109 (L): CA 57.454 57.454 57.515 -0.061 RESID 109 (L): CB 42.103 42.103 41.519 0.584 RESID 109 (L): H 8.251 8.251 7.586 0.665 RESID 110 (T): N 111.046 111.046 109.911 1.135 RESID 110 (T): HA 4.256 4.256 4.364 -0.108 RESID 110 (T): C 175.897 175.897 175.640 0.257 RESID 110 (T): CA 64.465 64.465 63.515 0.950 RESID 110 (T): CB 69.431 69.431 69.849 -0.418 RESID 110 (T): H 8.085 8.085 7.278 0.807 RESID 111 (S): N 117.074 117.074 117.554 -0.480 RESID 111 (S): HA 4.406 4.406 4.256 0.150 RESID 111 (S): C 175.051 175.051 175.290 -0.239 RESID 111 (S): CA 59.968 59.968 60.515 -0.547 RESID 111 (S): CB 63.391 63.391 63.563 -0.173 RESID 111 (S): H 7.681 7.681 7.929 -0.248 RESID 112 (I): N 119.783 119.783 121.505 -1.722 RESID 112 (I): HA 4.091 4.091 3.826 0.265 RESID 112 (I): C 177.040 177.040 175.492 1.548 RESID 112 (I): CA 62.524 62.524 63.393 -0.869 RESID 112 (I): CB 38.344 38.344 38.488 -0.144 RESID 112 (I): H 7.444 7.444 7.787 -0.343 RESID 113 (G): N 110.432 110.432 110.418 0.014 RESID 113 (G): C 174.442 174.442 173.818 0.624 RESID 113 (G): CA 45.643 45.643 44.491 1.152 RESID 113 (G): H 8.148 8.148 8.007 0.141 RESID 114 (E): N 120.374 120.374 119.669 0.705 RESID 114 (E): HA 4.266 4.266 4.021 0.245 RESID 114 (E): C 176.556 176.556 177.295 -0.739 RESID 114 (E): CA 56.773 56.773 58.893 -2.120 RESID 114 (E): CB 30.290 30.290 29.878 0.412 RESID 114 (E): H 8.092 8.092 8.686 -0.594 RESID 115 (K): N 121.383 121.383 119.763 1.620 RESID 115 (K): HA 4.335 4.335 4.218 0.117 RESID 115 (K): C 176.654 176.654 175.647 1.007 RESID 115 (K): CA 56.299 56.299 56.324 -0.025 RESID 115 (K): CB 32.839 32.839 31.012 1.827 RESID 115 (K): H 8.221 8.221 8.161 0.060 RESID 116 (L): N 123.146 123.146 122.392 0.754 RESID 116 (L): HA 4.421 4.421 4.531 -0.110 RESID 116 (L): C 177.677 177.677 175.020 2.657 RESID 116 (L): CA 55.320 55.320 54.336 0.984 RESID 116 (L): CB 42.309 42.309 45.242 -2.933 RESID 116 (L): H 8.265 8.265 8.275 -0.010 RESID 117 (T): N 113.859 113.859 111.739 2.120 RESID 117 (T): HA 4.337 4.337 4.609 -0.272 RESID 117 (T): C 174.535 174.535 173.859 0.676 RESID 117 (T): CA 61.824 61.824 61.283 0.541 RESID 117 (T): CB 70.096 70.096 71.237 -1.141 RESID 117 (T): H 8.182 8.182 8.054 0.128 RESID 118 (D): N 122.049 122.049 120.915 1.134 RESID 118 (D): HA 4.533 4.533 4.708 -0.175 RESID 118 (D): C 176.728 176.728 175.916 0.812 RESID 118 (D): CA 55.218 55.218 54.539 0.679 RESID 118 (D): CB 40.852 40.852 40.544 0.308 RESID 118 (D): H 8.367 8.367 8.937 -0.570 RESID 119 (A): N 123.432 123.432 119.921 3.511 RESID 119 (A): HA 4.219 4.219 4.417 -0.198 RESID 119 (A): C 178.486 178.486 177.844 0.642 RESID 119 (A): CA 53.433 53.433 51.831 1.602 RESID 119 (A): CB 19.075 19.075 18.711 0.364 RESID 119 (A): H 8.206 8.206 7.733 0.473 RESID 120 (E): N 118.592 118.592 120.049 -1.457 RESID 120 (E): HA 4.182 4.182 4.080 0.102 RESID 120 (E): C 177.133 177.133 177.486 -0.353 RESID 120 (E): CA 57.105 57.105 58.830 -1.725 RESID 120 (E): CB 30.052 30.052 29.359 0.693 RESID 120 (E): H 8.187 8.187 8.166 0.021 RESID 121 (L): N 121.427 121.427 112.977 8.450 RESID 121 (L): HA 4.204 4.204 4.544 -0.340 RESID 121 (L): C 177.710 177.710 176.776 0.934 RESID 121 (L): CA 55.752 55.752 54.933 0.819 RESID 121 (L): CB 42.258 42.258 43.350 -1.092 RESID 121 (L): H 8.020 8.020 7.635 0.385 RESID 122 (E): N 119.850 119.850 120.837 -0.987 RESID 122 (E): HA 4.127 4.127 3.820 0.307 RESID 122 (E): C 176.518 176.518 178.036 -1.518 RESID 122 (E): CA 57.014 57.014 57.259 -0.245 RESID 122 (E): CB 30.056 30.056 28.587 1.469 RESID 122 (E): H 8.118 8.118 8.132 -0.014 RESID 123 (H): N 118.817 118.817 123.555 -4.738 RESID 123 (H): CA 56.259 56.259 58.414 -2.155 RESID 123 (H): H 8.106 8.106 8.460 -0.354 N HA C CA CB H RESID 3 (N): ----- -0.199 0.857 0.695 -2.083 ----- RESID 4 (L): -0.033 0.131 0.840 -0.992 1.227 -0.480 RESID 5 (T): -1.627 -0.248 0.286 0.982 -0.376 0.820 RESID 6 (E): -0.713 0.069 1.041 0.437 0.058 0.023 RESID 7 (E): -0.300 0.123 0.188 0.870 -0.327 1.175 RESID 8 (Q): 0.954 0.207 0.692 -0.083 0.928 0.250 RESID 9 (I): 0.954 -0.081 -0.324 0.895 0.261 0.122 RESID 10 (A): -0.073 -0.042 1.697 0.349 -0.332 0.095 RESID 11 (E): 1.889 -0.058 1.689 1.294 -0.213 -0.077 RESID 12 (F): -1.747 0.192 1.364 2.157 0.127 -0.248 RESID 13 (K): 4.560 0.093 0.199 0.384 -0.363 0.452 RESID 14 (E): 0.299 -0.154 0.925 0.845 -0.024 0.173 RESID 15 (A): -2.890 0.059 -1.218 0.053 0.600 0.102 RESID 16 (F): 0.715 -0.709 0.277 0.352 0.685 0.170 RESID 17 (A): -3.408 0.116 -0.440 -0.507 0.200 -0.176 RESID 18 (L): -1.518 0.047 0.063 -0.176 1.008 -0.341 RESID 19 (F): 2.766 -0.139 1.137 0.185 1.581 -0.376 RESID 20 (D): -2.629 -0.333 0.646 -1.298 -2.377 -0.470 RESID 21 (K): -2.032 -0.253 -0.124 0.104 -0.398 -0.998 RESID 22 (D): -1.697 0.111 -0.072 -1.145 -1.024 0.135 RESID 23 (N): -2.745 -0.124 0.114 0.758 0.381 -0.151 RESID 24 (N): -0.468 0.053 1.266 -1.009 -1.389 -0.438 RESID 25 (G): 5.344 ----- -0.383 0.417 ----- 1.958 RESID 26 (S): -3.351 -0.231 -1.177 0.606 1.108 -0.213 RESID 27 (I): 1.702 0.220 0.271 -0.182 -2.366 1.736 RESID 28 (S): 5.210 -0.635 -0.783 0.378 0.068 1.038 RESID 29 (S): -3.294 -0.022 -0.017 0.894 -0.695 0.543 RESID 30 (S): -1.280 0.169 1.238 -0.414 -0.503 -0.411 RESID 31 (E): 2.699 0.012 0.182 0.489 -0.374 -0.208 RESID 32 (L): 0.274 -0.036 -0.606 0.766 0.855 0.126 RESID 33 (A): 0.316 -0.169 0.088 0.376 0.267 0.230 RESID 34 (T): -0.012 -0.112 1.432 0.444 0.010 0.426 RESID 35 (V): 2.772 -0.130 1.212 0.962 -0.313 0.161 RESID 36 (M): -1.339 -0.265 -0.014 2.739 1.369 0.687 RESID 37 (R): 1.900 0.429 3.272 0.357 0.793 0.234 RESID 38 (S): 6.286 -0.011 -1.050 2.572 -0.950 0.699 RESID 39 (L): -0.507 0.236 -1.073 -2.491 -0.368 -0.622 RESID 40 (G): 2.968 ----- 0.635 -0.037 ----- 0.211 RESID 41 (L): 0.764 -0.542 0.573 1.039 -1.124 -0.185 RESID 42 (S): -2.434 -0.020 ----- -0.825 -0.550 0.421 RESID 43 (P): ----- 0.156 1.706 -0.424 -0.384 ----- RESID 44 (S): 0.840 0.037 -0.831 -0.625 0.793 0.732 RESID 45 (E): -4.678 0.079 0.628 -0.334 -0.454 -0.106 RESID 46 (A): 0.753 -0.023 -0.244 0.254 0.497 -0.116 RESID 47 (E): 0.415 -0.151 1.477 0.435 0.587 0.162 RESID 48 (V): -0.246 -0.249 -0.279 2.178 0.523 -0.168 RESID 49 (N): -0.065 0.209 0.220 0.023 0.314 -0.444 RESID 50 (D): -0.342 0.057 0.570 0.636 -0.717 0.813 RESID 51 (L): 3.020 -0.032 0.408 1.083 0.031 -0.260 RESID 52 (M): -0.017 -0.106 -0.490 0.680 -0.910 0.001 RESID 53 (N): -3.301 0.153 0.601 -0.543 -0.205 0.119 RESID 54 (E): -0.469 0.175 -2.213 -1.042 0.298 0.010 RESID 55 (I): -1.085 0.177 0.122 -1.248 2.073 0.136 RESID 56 (D): -1.118 -0.261 -0.334 -0.459 -0.001 0.740 RESID 57 (V): 2.860 0.016 0.658 0.140 0.583 -0.381 RESID 58 (D): -1.498 -0.072 0.757 -0.010 -1.293 0.138 RESID 59 (G): -0.671 ----- -0.206 1.741 ----- -0.847 RESID 60 (N): 1.636 -0.091 0.122 -0.718 -2.092 -0.332 RESID 61 (H): 1.982 -0.445 -0.409 -0.400 -0.861 1.224 RESID 62 (Q): -2.433 -0.599 -0.084 -0.393 -1.315 -1.381 RESID 63 (I): -0.059 0.596 0.873 1.558 1.330 0.520 RESID 64 (E): 1.092 0.443 0.854 2.376 -0.938 0.578 RESID 65 (F): 0.591 -0.502 0.013 2.096 -1.048 0.523 RESID 66 (S): -1.630 -0.458 1.020 0.799 -1.181 0.844 RESID 67 (E): -1.227 0.189 -0.147 -1.628 -0.156 -1.332 RESID 68 (F): 3.867 -0.242 -1.836 -0.383 0.833 -0.588 RESID 69 (L): 0.692 -0.675 0.437 -0.061 0.183 0.879 RESID 70 (A): -2.627 -0.055 0.677 0.376 -0.064 -0.242 RESID 71 (L): 3.141 0.292 0.128 0.868 0.484 -0.149 RESID 72 (M): 1.074 -0.229 ----- -1.690 -2.316 -0.460 RESID 73 (S): ----- -0.059 -1.703 -0.959 0.442 -0.285 RESID 74 (R): 1.605 0.307 -0.765 -1.886 0.885 -0.603 RESID 75 (Q): 0.677 ----- ----- ----- 0.151 0.143 RESID 77 (K): ----- 0.249 -0.238 -2.224 0.647 ----- RESID 78 (S): 2.036 -0.017 0.240 0.179 0.122 0.365 RESID 79 (N): -3.542 -0.030 0.756 -0.049 0.279 -0.130 RESID 80 (D): -0.799 -0.142 1.940 0.273 -0.007 0.152 RESID 81 (S): 3.695 -0.021 1.639 2.106 -1.838 1.001 RESID 82 (E): -2.869 0.206 -0.371 -0.507 0.130 -0.306 RESID 83 (Q): -4.539 0.018 -1.421 -0.895 0.315 -0.503 RESID 84 (E): 1.708 0.195 -0.594 -1.020 1.228 -0.116 RESID 85 (L): 2.449 0.008 ----- -0.833 0.945 0.396 RESID 86 (L): 1.903 -0.030 ----- -0.831 0.355 0.638 RESID 87 (E): 5.053 -0.214 ----- 1.003 -0.260 0.742 RESID 88 (A): -3.308 -0.221 -0.644 0.126 -0.241 0.962 RESID 89 (F): -3.381 0.477 0.137 0.011 0.574 -0.120 RESID 90 (K): -1.416 -0.133 0.431 1.740 -0.192 0.647 RESID 91 (V): -0.075 0.047 -1.071 -1.549 -0.381 0.172 RESID 92 (F): 0.523 0.072 ----- 1.718 1.545 0.129 RESID 93 (D): -4.280 -0.150 0.256 -0.452 -0.776 -0.639 RESID 94 (K): 1.351 -0.200 0.501 0.338 -0.080 -0.170 RESID 95 (N): -2.987 0.084 0.970 -0.847 -0.559 0.466 RESID 96 (G): 0.484 ----- 0.422 1.069 ----- 0.049 RESID 97 (D): -1.331 -0.136 -0.205 -0.664 -1.125 -0.268 RESID 98 (G): 5.253 ----- -1.903 0.136 ----- 1.786 RESID 99 (L): -0.629 0.004 1.298 -0.579 -0.628 0.345 RESID 100 (I): 8.451 -0.240 -0.164 0.544 -3.348 1.404 RESID 101 (S): 4.350 -0.082 0.091 -0.806 0.029 0.764 RESID 102 (A): 1.028 -0.353 0.390 0.588 -0.031 0.000 RESID 103 (A): -1.843 0.128 1.445 0.688 0.226 -0.082 RESID 104 (E): 2.210 -0.259 0.328 1.331 -0.922 -0.417 RESID 105 (L): -3.083 0.065 0.136 0.742 0.877 -0.464 RESID 106 (K): -2.364 -0.351 1.154 1.568 0.152 -0.055 RESID 107 (H): 1.184 -0.187 0.526 1.620 0.377 1.043 RESID 108 (V): -2.583 -0.091 1.709 1.853 1.414 0.091 RESID 109 (L): 0.571 0.261 1.485 -0.061 0.584 0.665 RESID 110 (T): 1.135 -0.108 0.257 0.950 -0.418 0.807 RESID 111 (S): -0.480 0.150 -0.239 -0.547 -0.173 -0.248 RESID 112 (I): -1.722 0.265 1.548 -0.869 -0.144 -0.343 RESID 113 (G): 0.014 ----- 0.624 1.152 ----- 0.141 RESID 114 (E): 0.705 0.245 -0.739 -2.120 0.412 -0.594 RESID 115 (K): 1.620 0.117 1.007 -0.025 1.827 0.060 RESID 116 (L): 0.754 -0.110 2.657 0.984 -2.933 -0.010 RESID 117 (T): 2.120 -0.272 0.676 0.541 -1.141 0.128 RESID 118 (D): 1.134 -0.175 0.812 0.679 0.308 -0.570 RESID 119 (A): 3.511 -0.198 0.642 1.602 0.364 0.473 RESID 120 (E): -1.457 0.102 -0.353 -1.725 0.693 0.021 RESID 121 (L): 8.450 -0.340 0.934 0.819 -1.092 0.385 RESID 122 (E): -0.987 0.307 -1.518 -0.245 1.469 -0.014 RESID 123 (H): -4.738 ----- ----- -2.155 ----- -0.354 DATA CS_STAT_INFO N RMS: 2.597 ppm Count: 116 Average Difference: -0.210 +/- 2.600 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 125 Average Difference: 0.019 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.971 ppm Count: 112 Average Difference: -0.287 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 120 Average Difference: -0.179 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 0.976 ppm Count: 114 Average Difference: 0.086 +/- 0.977 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 117 Average Difference: -0.127 +/- 0.582 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.811 -0.304 RESID 2 (S): CA 58.342 58.342 57.689 0.653 RESID 2 (S): CB 63.883 63.883 64.229 -0.346 RESID 3 (N): HA 4.764 4.764 4.987 -0.223 RESID 3 (N): C 174.784 174.784 174.656 0.128 RESID 3 (N): CA 53.125 53.125 52.343 0.783 RESID 3 (N): CB 38.893 38.893 39.240 -0.347 RESID 4 (L): N 121.466 121.466 120.096 1.370 RESID 4 (L): HA 4.700 4.700 4.331 0.369 RESID 4 (L): C 177.665 177.665 177.143 0.522 RESID 4 (L): CA 54.512 54.512 55.809 -1.297 RESID 4 (L): CB 43.639 43.639 42.455 1.185 RESID 4 (L): H 8.097 8.097 8.505 -0.408 RESID 5 (T): N 112.990 112.990 113.948 -0.958 RESID 5 (T): HA 4.481 4.481 4.571 -0.090 RESID 5 (T): C 175.474 175.474 175.426 0.048 RESID 5 (T): CA 60.528 60.528 60.293 0.235 RESID 5 (T): CB 71.244 71.244 71.267 -0.023 RESID 5 (T): H 8.778 8.778 8.047 0.731 RESID 6 (E): N 120.343 120.343 120.475 -0.132 RESID 6 (E): HA 4.002 4.002 3.907 0.095 RESID 6 (E): C 179.568 179.568 178.589 0.979 RESID 6 (E): CA 60.176 60.176 60.206 -0.030 RESID 6 (E): CB 29.225 29.225 29.166 0.059 RESID 6 (E): H 9.078 9.078 8.926 0.152 RESID 7 (E): N 119.544 119.544 120.019 -0.475 RESID 7 (E): HA 4.111 4.111 3.863 0.248 RESID 7 (E): C 179.170 179.170 179.016 0.154 RESID 7 (E): CA 60.037 60.037 59.306 0.731 RESID 7 (E): CB 29.117 29.117 29.185 -0.068 RESID 7 (E): H 8.820 8.820 8.122 0.698 RESID 8 (Q): N 119.824 119.824 118.001 1.823 RESID 8 (Q): HA 4.164 4.164 3.687 0.477 RESID 8 (Q): C 179.652 179.652 178.113 1.539 RESID 8 (Q): CA 58.752 58.752 58.215 0.537 RESID 8 (Q): CB 29.739 29.739 28.276 1.463 RESID 8 (Q): H 7.812 7.812 7.315 0.497 RESID 9 (I): N 120.978 120.978 120.602 0.376 RESID 9 (I): HA 3.852 3.852 3.624 0.228 RESID 9 (I): C 177.899 177.899 178.095 -0.196 RESID 9 (I): CA 66.576 66.576 65.650 0.926 RESID 9 (I): CB 37.989 37.989 37.549 0.440 RESID 9 (I): H 8.634 8.634 8.147 0.487 RESID 10 (A): N 121.528 121.528 120.614 0.914 RESID 10 (A): HA 4.106 4.106 4.008 0.098 RESID 10 (A): C 180.886 180.886 179.557 1.329 RESID 10 (A): CA 55.418 55.418 55.465 -0.047 RESID 10 (A): CB 17.775 17.775 17.926 -0.151 RESID 10 (A): H 8.142 8.142 8.269 -0.127 RESID 11 (E): N 118.807 118.807 118.874 -0.067 RESID 11 (E): HA 4.214 4.214 4.100 0.114 RESID 11 (E): C 180.292 180.292 179.208 1.084 RESID 11 (E): CA 59.364 59.364 58.662 0.702 RESID 11 (E): CB 29.788 29.788 29.208 0.580 RESID 11 (E): H 7.810 7.810 7.757 0.053 RESID 12 (F): N 118.671 118.671 119.173 -0.502 RESID 12 (F): HA 4.647 4.647 4.379 0.268 RESID 12 (F): C 179.032 179.032 178.493 0.539 RESID 12 (F): CA 63.160 63.160 59.929 3.231 RESID 12 (F): CB 39.015 39.015 37.828 1.187 RESID 12 (F): H 8.432 8.432 8.392 0.040 RESID 13 (K): N 123.536 123.536 118.524 5.012 RESID 13 (K): HA 3.840 3.840 4.058 -0.218 RESID 13 (K): C 179.114 179.114 179.117 -0.003 RESID 13 (K): CA 60.088 60.088 59.894 0.194 RESID 13 (K): CB 31.652 31.652 32.182 -0.530 RESID 13 (K): H 8.981 8.981 8.605 0.376 RESID 14 (E): N 119.691 119.691 119.597 0.094 RESID 14 (E): HA 4.097 4.097 4.343 -0.246 RESID 14 (E): C 179.285 179.285 178.531 0.754 RESID 14 (E): CA 59.245 59.245 58.630 0.615 RESID 14 (E): CB 29.641 29.641 29.971 -0.330 RESID 14 (E): H 7.737 7.737 8.250 -0.513 RESID 15 (A): N 120.127 120.127 122.612 -2.485 RESID 15 (A): HA 4.167 4.167 4.267 -0.100 RESID 15 (A): C 178.607 178.607 179.634 -1.027 RESID 15 (A): CA 55.059 55.059 55.130 -0.071 RESID 15 (A): CB 19.131 19.131 18.674 0.457 RESID 15 (A): H 7.747 7.747 8.184 -0.437 RESID 16 (F): N 119.058 119.058 117.837 1.221 RESID 16 (F): HA 3.307 3.307 4.163 -0.856 RESID 16 (F): C 177.236 177.236 176.267 0.969 RESID 16 (F): CA 61.705 61.705 60.588 1.117 RESID 16 (F): CB 39.752 39.752 39.577 0.175 RESID 16 (F): H 8.908 8.908 8.776 0.132 RESID 17 (A): N 119.352 119.352 122.452 -3.100 RESID 17 (A): HA 4.123 4.123 4.148 -0.025 RESID 17 (A): C 178.680 178.680 178.525 0.155 RESID 17 (A): CA 54.539 54.539 54.396 0.143 RESID 17 (A): CB 18.215 18.215 18.475 -0.260 RESID 17 (A): H 7.877 7.877 8.224 -0.347 RESID 18 (L): N 115.281 115.281 117.702 -2.421 RESID 18 (L): HA 4.055 4.055 4.095 -0.040 RESID 18 (L): C 178.393 178.393 177.989 0.404 RESID 18 (L): CA 56.642 56.642 57.263 -0.621 RESID 18 (L): CB 41.743 41.743 41.750 -0.007 RESID 18 (L): H 7.369 7.369 7.934 -0.565 RESID 19 (F): N 115.719 115.719 115.067 0.652 RESID 19 (F): HA 4.209 4.209 4.395 -0.186 RESID 19 (F): C 176.704 176.704 176.152 0.552 RESID 19 (F): CA 59.233 59.233 59.841 -0.608 RESID 19 (F): CB 41.670 41.670 40.545 1.125 RESID 19 (F): H 7.468 7.468 7.542 -0.074 RESID 20 (D): N 117.209 117.209 118.934 -1.725 RESID 20 (D): HA 4.461 4.461 4.535 -0.074 RESID 20 (D): C 176.557 176.557 175.963 0.594 RESID 20 (D): CA 52.245 52.245 54.829 -2.584 RESID 20 (D): CB 39.147 39.147 42.224 -3.077 RESID 20 (D): H 7.488 7.488 7.875 -0.387 RESID 21 (K): N 124.086 124.086 123.568 0.518 RESID 21 (K): HA 3.998 3.998 4.178 -0.180 RESID 21 (K): C 177.844 177.844 177.674 0.170 RESID 21 (K): CA 58.308 58.308 58.098 0.210 RESID 21 (K): CB 32.452 32.452 32.938 -0.486 RESID 21 (K): H 7.376 7.376 8.516 -1.140 RESID 22 (D): N 114.097 114.097 115.548 -1.451 RESID 22 (D): HA 4.604 4.604 4.617 -0.013 RESID 22 (D): C 176.349 176.349 175.805 0.544 RESID 22 (D): CA 52.703 52.703 52.908 -0.205 RESID 22 (D): CB 39.355 39.355 40.402 -1.047 RESID 22 (D): H 8.113 8.113 8.171 -0.058 RESID 23 (N): N 115.562 115.562 118.302 -2.740 RESID 23 (N): HA 4.395 4.395 4.561 -0.166 RESID 23 (N): C 174.864 174.864 174.823 0.041 RESID 23 (N): CA 54.400 54.400 53.693 0.707 RESID 23 (N): CB 37.924 37.924 37.761 0.163 RESID 23 (N): H 8.048 8.048 8.466 -0.418 RESID 24 (N): N 117.615 117.615 116.839 0.776 RESID 24 (N): HA 4.835 4.835 4.728 0.107 RESID 24 (N): C 177.445 177.445 176.007 1.438 RESID 24 (N): CA 52.415 52.415 52.916 -0.501 RESID 24 (N): CB 38.481 38.481 39.182 -0.701 RESID 24 (N): H 8.517 8.517 8.588 -0.071 RESID 25 (G): N 114.308 114.308 107.276 7.032 RESID 25 (G): C 173.105 173.105 173.460 -0.355 RESID 25 (G): CA 45.480 45.480 45.034 0.446 RESID 25 (G): H 10.729 10.729 8.167 2.562 RESID 26 (S): N 113.267 113.267 116.184 -2.917 RESID 26 (S): HA 5.330 5.330 5.626 -0.296 RESID 26 (S): C 172.610 172.610 173.991 -1.381 RESID 26 (S): CA 57.375 57.375 56.828 0.547 RESID 26 (S): CB 66.504 66.504 65.855 0.649 RESID 26 (S): H 7.773 7.773 8.528 -0.755 RESID 27 (I): N 127.124 127.124 125.567 1.557 RESID 27 (I): HA 4.888 4.888 4.718 0.170 RESID 27 (I): C 175.876 175.876 175.697 0.179 RESID 27 (I): CA 60.036 60.036 60.312 -0.276 RESID 27 (I): CB 38.896 38.896 40.282 -1.386 RESID 27 (I): H 9.848 9.848 8.271 1.577 RESID 28 (S): N 124.825 124.825 120.182 4.643 RESID 28 (S): HA 4.771 4.771 5.236 -0.465 RESID 28 (S): C 175.395 175.395 175.519 -0.124 RESID 28 (S): CA 56.680 56.680 55.471 1.209 RESID 28 (S): CB 66.154 66.154 65.618 0.536 RESID 28 (S): H 9.347 9.347 8.273 1.074 RESID 29 (S): N 116.882 116.882 118.985 -2.103 RESID 29 (S): HA 4.144 4.144 4.364 -0.220 RESID 29 (S): C 176.516 176.516 176.208 0.308 RESID 29 (S): CA 62.634 62.634 61.547 1.087 RESID 29 (S): CB 62.227 62.227 62.907 -0.680 RESID 29 (S): H 9.604 9.604 9.140 0.464 RESID 30 (S): N 116.141 116.141 117.011 -0.870 RESID 30 (S): HA 4.327 4.327 4.335 -0.008 RESID 30 (S): C 177.965 177.965 175.991 1.974 RESID 30 (S): CA 61.341 61.341 61.304 0.037 RESID 30 (S): CB 62.429 62.429 63.403 -0.974 RESID 30 (S): H 8.184 8.184 7.989 0.195 RESID 31 (E): N 124.933 124.933 122.600 2.333 RESID 31 (E): HA 4.091 4.091 4.224 -0.133 RESID 31 (E): C 179.355 179.355 178.393 0.962 RESID 31 (E): CA 59.442 59.442 58.654 0.788 RESID 31 (E): CB 29.335 29.335 29.733 -0.398 RESID 31 (E): H 7.973 7.973 7.524 0.449 RESID 32 (L): N 120.778 120.778 120.605 0.173 RESID 32 (L): HA 4.167 4.167 4.462 -0.295 RESID 32 (L): C 178.364 178.364 178.205 0.159 RESID 32 (L): CA 58.347 58.347 57.180 1.167 RESID 32 (L): CB 42.111 42.111 42.387 -0.276 RESID 32 (L): H 8.616 8.616 8.131 0.485 RESID 33 (A): N 120.423 120.423 120.613 -0.190 RESID 33 (A): HA 3.876 3.876 3.899 -0.023 RESID 33 (A): C 179.394 179.394 179.228 0.166 RESID 33 (A): CA 55.788 55.788 55.520 0.268 RESID 33 (A): CB 18.518 18.518 17.802 0.716 RESID 33 (A): H 8.688 8.688 7.933 0.755 RESID 34 (T): N 114.299 114.299 113.163 1.136 RESID 34 (T): HA 3.902 3.902 3.981 -0.079 RESID 34 (T): C 177.161 177.161 176.554 0.607 RESID 34 (T): CA 67.173 67.173 66.574 0.599 RESID 34 (T): CB 68.712 68.712 68.796 -0.084 RESID 34 (T): H 8.219 8.219 7.653 0.566 RESID 35 (V): N 122.638 122.638 119.774 2.864 RESID 35 (V): HA 3.584 3.584 3.597 -0.013 RESID 35 (V): C 178.403 178.403 177.359 1.044 RESID 35 (V): CA 66.884 66.884 66.441 0.443 RESID 35 (V): CB 31.361 31.361 31.065 0.296 RESID 35 (V): H 7.791 7.791 8.205 -0.414 RESID 36 (M): N 117.307 117.307 119.308 -2.001 RESID 36 (M): HA 3.906 3.906 4.185 -0.279 RESID 36 (M): C 178.456 178.456 178.368 0.088 RESID 36 (M): CA 59.787 59.787 57.704 2.083 RESID 36 (M): CB 32.548 32.548 30.979 1.569 RESID 36 (M): H 8.308 8.308 7.402 0.906 RESID 37 (R): N 118.384 118.384 117.743 0.641 RESID 37 (R): HA 4.757 4.757 4.201 0.556 RESID 37 (R): C 181.371 181.371 178.878 2.493 RESID 37 (R): CA 58.887 58.887 58.605 0.282 RESID 37 (R): CB 30.098 30.098 29.226 0.872 RESID 37 (R): H 8.634 8.634 8.372 0.262 RESID 38 (S): N 118.916 118.916 114.454 4.462 RESID 38 (S): HA 4.339 4.339 4.289 0.050 RESID 38 (S): C 174.705 174.705 176.386 -1.681 RESID 38 (S): CA 61.793 61.793 60.513 1.280 RESID 38 (S): CB 62.713 62.713 63.353 -0.640 RESID 38 (S): H 8.226 8.226 7.441 0.785 RESID 39 (L): N 119.948 119.948 120.938 -0.990 RESID 39 (L): HA 4.296 4.296 3.929 0.367 RESID 39 (L): C 176.723 176.723 177.904 -1.181 RESID 39 (L): CA 54.560 54.560 57.993 -3.433 RESID 39 (L): CB 41.989 41.989 42.482 -0.493 RESID 39 (L): H 7.331 7.331 8.065 -0.734 RESID 40 (G): N 105.997 105.997 102.952 3.045 RESID 40 (G): C 174.405 174.405 173.565 0.840 RESID 40 (G): CA 45.188 45.188 45.048 0.140 RESID 40 (G): H 7.889 7.889 7.851 0.038 RESID 41 (L): N 120.071 120.071 120.152 -0.081 RESID 41 (L): HA 4.486 4.486 4.982 -0.496 RESID 41 (L): C 175.829 175.829 175.245 0.584 RESID 41 (L): CA 54.187 54.187 53.104 1.083 RESID 41 (L): CB 42.573 42.573 43.562 -0.989 RESID 41 (L): H 7.592 7.592 7.707 -0.115 RESID 42 (S): N 112.869 112.869 115.763 -2.894 RESID 42 (S): HA 4.797 4.797 4.806 -0.009 RESID 42 (S): CA 54.960 54.960 56.139 -1.179 RESID 42 (S): CB 63.177 63.177 64.201 -1.024 RESID 42 (S): H 8.761 8.761 8.303 0.458 RESID 43 (P): HA 4.708 4.708 4.702 0.006 RESID 43 (P): C 177.533 177.533 176.618 0.915 RESID 43 (P): CA 62.175 62.175 62.314 -0.139 RESID 43 (P): CB 31.874 31.874 32.377 -0.503 RESID 44 (S): N 119.089 119.089 119.096 -0.007 RESID 44 (S): HA 4.574 4.574 4.432 0.142 RESID 44 (S): C 174.803 174.803 175.806 -1.003 RESID 44 (S): CA 56.786 56.786 58.224 -1.438 RESID 44 (S): CB 65.387 65.387 64.275 1.112 RESID 44 (S): H 9.014 9.014 8.324 0.690 RESID 45 (E): N 121.343 121.343 126.363 -5.020 RESID 45 (E): HA 3.944 3.944 3.836 0.108 RESID 45 (E): C 178.978 178.978 178.241 0.737 RESID 45 (E): CA 60.106 60.106 60.483 -0.377 RESID 45 (E): CB 29.303 29.303 29.589 -0.286 RESID 45 (E): H 8.925 8.925 9.032 -0.107 RESID 46 (A): N 120.822 120.822 119.156 1.666 RESID 46 (A): HA 4.146 4.146 4.082 0.064 RESID 46 (A): C 179.782 179.782 179.412 0.370 RESID 46 (A): CA 55.086 55.086 54.487 0.599 RESID 46 (A): CB 18.256 18.256 17.962 0.294 RESID 46 (A): H 8.339 8.339 8.359 -0.020 RESID 47 (E): N 118.432 118.432 118.564 -0.132 RESID 47 (E): HA 4.074 4.074 4.236 -0.162 RESID 47 (E): C 180.222 180.222 178.640 1.582 RESID 47 (E): CA 59.209 59.209 58.413 0.796 RESID 47 (E): CB 29.885 29.885 29.990 -0.105 RESID 47 (E): H 7.759 7.759 7.940 -0.181 RESID 48 (V): N 120.023 120.023 119.813 0.210 RESID 48 (V): HA 3.498 3.498 3.700 -0.202 RESID 48 (V): C 177.380 177.380 177.343 0.037 RESID 48 (V): CA 67.258 67.258 66.420 0.838 RESID 48 (V): CB 31.361 31.361 31.682 -0.321 RESID 48 (V): H 8.174 8.174 8.361 -0.187 RESID 49 (N): N 118.475 118.475 116.679 1.796 RESID 49 (N): HA 4.405 4.405 4.411 -0.006 RESID 49 (N): C 177.352 177.352 175.877 1.475 RESID 49 (N): CA 56.710 56.710 56.522 0.188 RESID 49 (N): CB 38.270 38.270 38.305 -0.035 RESID 49 (N): H 8.208 8.208 8.479 -0.271 RESID 50 (D): N 120.147 120.147 119.580 0.567 RESID 50 (D): HA 4.482 4.482 4.548 -0.066 RESID 50 (D): C 178.973 178.973 179.074 -0.101 RESID 50 (D): CA 57.440 57.440 56.379 1.061 RESID 50 (D): CB 40.180 40.180 41.510 -1.330 RESID 50 (D): H 8.400 8.400 7.480 0.920 RESID 51 (L): N 121.706 121.706 121.749 -0.043 RESID 51 (L): HA 4.108 4.108 3.946 0.162 RESID 51 (L): C 178.796 178.796 179.590 -0.794 RESID 51 (L): CA 58.132 58.132 58.043 0.089 RESID 51 (L): CB 41.890 41.890 41.710 0.180 RESID 51 (L): H 7.830 7.830 7.656 0.174 RESID 52 (M): N 117.267 117.267 114.490 2.777 RESID 52 (M): HA 4.145 4.145 4.189 -0.044 RESID 52 (M): C 178.260 178.260 178.011 0.249 RESID 52 (M): CA 57.418 57.418 57.459 -0.041 RESID 52 (M): CB 30.089 30.089 30.968 -0.879 RESID 52 (M): H 8.601 8.601 8.815 -0.214 RESID 53 (N): N 115.368 115.368 117.283 -1.915 RESID 53 (N): HA 4.573 4.573 4.681 -0.108 RESID 53 (N): C 176.890 176.890 176.299 0.591 RESID 53 (N): CA 55.332 55.332 55.932 -0.600 RESID 53 (N): CB 38.154 38.154 39.030 -0.876 RESID 53 (N): H 8.239 8.239 8.262 -0.023 RESID 54 (E): N 117.437 117.437 117.672 -0.235 RESID 54 (E): HA 4.250 4.250 4.146 0.104 RESID 54 (E): C 177.019 177.019 177.995 -0.976 RESID 54 (E): CA 57.687 57.687 58.665 -0.978 RESID 54 (E): CB 30.093 30.093 29.689 0.404 RESID 54 (E): H 7.625 7.625 8.074 -0.449 RESID 55 (I): N 117.098 117.098 117.857 -0.759 RESID 55 (I): HA 3.901 3.901 3.965 -0.064 RESID 55 (I): C 176.027 176.027 175.703 0.324 RESID 55 (I): CA 62.637 62.637 62.521 0.116 RESID 55 (I): CB 40.036 40.036 38.378 1.658 RESID 55 (I): H 7.496 7.496 7.253 0.243 RESID 56 (D): N 118.367 118.367 120.554 -2.187 RESID 56 (D): HA 4.417 4.417 4.790 -0.373 RESID 56 (D): C 175.761 175.761 176.212 -0.451 RESID 56 (D): CA 54.407 54.407 54.628 -0.221 RESID 56 (D): CB 41.233 41.233 41.486 -0.253 RESID 56 (D): H 8.329 8.329 7.618 0.711 RESID 57 (V): N 126.262 126.262 123.218 3.044 RESID 57 (V): HA 4.006 4.006 3.995 0.011 RESID 57 (V): C 177.253 177.253 176.703 0.550 RESID 57 (V): CA 64.225 64.225 63.961 0.264 RESID 57 (V): CB 33.186 33.186 32.319 0.867 RESID 57 (V): H 8.116 8.116 8.302 -0.186 RESID 58 (D): N 116.896 116.896 118.799 -1.903 RESID 58 (D): HA 4.572 4.572 4.610 -0.038 RESID 58 (D): C 177.670 177.670 176.674 0.996 RESID 58 (D): CA 53.805 53.805 53.921 -0.116 RESID 58 (D): CB 39.993 39.993 41.245 -1.252 RESID 58 (D): H 8.356 8.356 8.111 0.245 RESID 59 (G): N 107.989 107.989 108.449 -0.460 RESID 59 (G): C 174.661 174.661 174.982 -0.321 RESID 59 (G): CA 47.079 47.079 45.281 1.798 RESID 59 (G): H 7.622 7.622 8.079 -0.457 RESID 60 (N): N 118.703 118.703 118.581 0.122 RESID 60 (N): HA 4.542 4.542 4.308 0.234 RESID 60 (N): C 175.787 175.787 174.488 1.299 RESID 60 (N): CA 52.283 52.283 52.549 -0.266 RESID 60 (N): CB 37.184 37.184 38.853 -1.669 RESID 60 (N): H 8.096 8.096 8.480 -0.384 RESID 61 (H): N 117.475 117.475 112.566 4.909 RESID 61 (H): HA 3.868 3.868 4.440 -0.572 RESID 61 (H): C 172.407 172.407 173.311 -0.904 RESID 61 (H): CA 56.428 56.428 56.793 -0.365 RESID 61 (H): CB 26.973 26.973 26.429 0.544 RESID 61 (H): H 9.998 9.998 7.797 2.201 RESID 62 (Q): N 112.629 112.629 116.005 -3.376 RESID 62 (Q): HA 4.809 4.809 5.267 -0.458 RESID 62 (Q): C 174.654 174.654 174.700 -0.046 RESID 62 (Q): CA 53.808 53.808 54.734 -0.926 RESID 62 (Q): CB 32.125 32.125 32.783 -0.658 RESID 62 (Q): H 7.541 7.541 8.549 -1.008 RESID 63 (I): N 123.800 123.800 125.280 -1.480 RESID 63 (I): HA 5.046 5.046 4.305 0.741 RESID 63 (I): C 176.626 176.626 176.448 0.178 RESID 63 (I): CA 59.893 59.893 58.425 1.468 RESID 63 (I): CB 39.180 39.180 37.773 1.407 RESID 63 (I): H 9.312 9.312 8.834 0.478 RESID 64 (E): N 128.941 128.941 128.199 0.742 RESID 64 (E): HA 4.976 4.976 4.614 0.362 RESID 64 (E): C 178.001 178.001 177.798 0.203 RESID 64 (E): CA 57.720 57.720 55.880 1.840 RESID 64 (E): CB 31.228 31.228 31.591 -0.363 RESID 64 (E): H 8.846 8.846 8.755 0.091 RESID 65 (F): N 124.119 124.119 124.420 -0.301 RESID 65 (F): HA 3.526 3.526 3.862 -0.336 RESID 65 (F): C 176.981 176.981 176.467 0.514 RESID 65 (F): CA 62.264 62.264 61.173 1.091 RESID 65 (F): CB 37.824 37.824 39.043 -1.219 RESID 65 (F): H 9.488 9.488 8.790 0.698 RESID 66 (S): N 112.445 112.445 113.984 -1.539 RESID 66 (S): HA 3.667 3.667 4.041 -0.374 RESID 66 (S): C 177.385 177.385 176.025 1.360 RESID 66 (S): CA 61.503 61.503 61.880 -0.377 RESID 66 (S): CB 61.285 61.285 62.996 -1.711 RESID 66 (S): H 8.972 8.972 8.520 0.452 RESID 67 (E): N 122.775 122.775 123.353 -0.578 RESID 67 (E): HA 4.120 4.120 3.975 0.145 RESID 67 (E): C 178.567 178.567 178.630 -0.063 RESID 67 (E): CA 57.843 57.843 59.072 -1.229 RESID 67 (E): CB 29.249 29.249 29.674 -0.425 RESID 67 (E): H 6.799 6.799 7.777 -0.978 RESID 68 (F): N 123.231 123.231 119.869 3.362 RESID 68 (F): HA 3.831 3.831 4.046 -0.215 RESID 68 (F): C 175.936 175.936 177.518 -1.582 RESID 68 (F): CA 61.116 61.116 61.471 -0.355 RESID 68 (F): CB 40.215 40.215 39.356 0.859 RESID 68 (F): H 8.176 8.176 8.843 -0.667 RESID 69 (L): N 118.554 118.554 118.115 0.439 RESID 69 (L): HA 3.166 3.166 3.595 -0.429 RESID 69 (L): C 179.074 179.074 178.634 0.440 RESID 69 (L): CA 57.132 57.132 57.563 -0.431 RESID 69 (L): CB 41.266 41.266 40.988 0.278 RESID 69 (L): H 8.626 8.626 7.705 0.921 RESID 70 (A): N 120.878 120.878 121.881 -1.003 RESID 70 (A): HA 3.885 3.885 3.915 -0.030 RESID 70 (A): C 179.914 179.914 179.993 -0.079 RESID 70 (A): CA 54.970 54.970 54.426 0.544 RESID 70 (A): CB 17.777 17.777 17.913 -0.136 RESID 70 (A): H 7.322 7.322 7.683 -0.361 RESID 71 (L): N 118.871 118.871 116.907 1.964 RESID 71 (L): HA 3.928 3.928 3.630 0.298 RESID 71 (L): C 178.009 178.009 178.097 -0.088 RESID 71 (L): CA 57.744 57.744 56.960 0.784 RESID 71 (L): CB 41.412 41.412 41.164 0.248 RESID 71 (L): H 7.219 7.219 7.742 -0.523 RESID 72 (M): N 113.480 113.480 112.735 0.745 RESID 72 (M): HA 4.165 4.165 4.412 -0.247 RESID 72 (M): CA 55.413 55.413 55.812 -0.399 RESID 72 (M): CB 31.199 31.199 33.345 -2.146 RESID 72 (M): H 7.486 7.486 7.509 -0.023 RESID 73 (S): HA 4.337 4.337 4.410 -0.073 RESID 73 (S): C 174.241 174.241 174.570 -0.329 RESID 73 (S): CA 59.132 59.132 59.010 0.122 RESID 73 (S): CB 63.649 63.649 63.757 -0.108 RESID 73 (S): H 7.699 7.699 7.731 -0.032 RESID 74 (R): N 121.213 121.213 120.048 1.165 RESID 74 (R): HA 4.211 4.211 4.509 -0.298 RESID 74 (R): C 175.638 175.638 175.514 0.124 RESID 74 (R): CA 56.850 56.850 54.456 2.394 RESID 74 (R): CB 30.672 30.672 31.289 -0.617 RESID 74 (R): H 7.400 7.400 7.089 0.311 RESID 75 (Q): N 118.914 118.914 115.243 3.671 RESID 75 (Q): CB 29.315 29.315 27.577 1.738 RESID 75 (Q): H 8.090 8.090 8.612 -0.522 RESID 77 (K): HA 4.387 4.387 4.407 -0.020 RESID 77 (K): C 176.410 176.410 176.302 0.108 RESID 77 (K): CA 56.042 56.042 56.340 -0.298 RESID 77 (K): CB 33.157 33.157 32.932 0.225 RESID 78 (S): N 116.257 116.257 117.970 -1.713 RESID 78 (S): HA 4.422 4.422 4.167 0.255 RESID 78 (S): C 174.436 174.436 174.910 -0.474 RESID 78 (S): CA 58.366 58.366 58.934 -0.568 RESID 78 (S): CB 63.855 63.855 61.871 1.984 RESID 78 (S): H 8.332 8.332 8.883 -0.551 RESID 79 (N): N 120.267 120.267 117.713 2.554 RESID 79 (N): HA 4.727 4.727 4.483 0.244 RESID 79 (N): C 174.966 174.966 175.826 -0.860 RESID 79 (N): CA 53.467 53.467 53.862 -0.395 RESID 79 (N): CB 38.869 38.869 38.490 0.379 RESID 79 (N): H 8.548 8.548 8.152 0.396 RESID 80 (D): N 119.659 119.659 117.656 2.003 RESID 80 (D): HA 4.617 4.617 4.471 0.146 RESID 80 (D): C 176.412 176.412 174.821 1.591 RESID 80 (D): CA 54.710 54.710 54.876 -0.166 RESID 80 (D): CB 41.223 41.223 39.615 1.608 RESID 80 (D): H 8.325 8.325 8.390 -0.065 RESID 81 (S): N 115.425 115.425 114.074 1.351 RESID 81 (S): HA 4.414 4.414 4.610 -0.196 RESID 81 (S): C 174.733 174.733 172.380 2.353 RESID 81 (S): CA 59.183 59.183 57.212 1.971 RESID 81 (S): CB 63.784 63.784 65.349 -1.565 RESID 81 (S): H 8.256 8.256 7.824 0.432 RESID 82 (E): N 121.456 121.456 121.188 0.268 RESID 82 (E): HA 4.323 4.323 4.221 0.102 RESID 82 (E): C 176.385 176.385 175.752 0.633 RESID 82 (E): CA 56.728 56.728 57.223 -0.495 RESID 82 (E): CB 29.872 29.872 30.197 -0.325 RESID 82 (E): H 8.375 8.375 8.451 -0.076 RESID 83 (Q): N 120.069 120.069 121.353 -1.284 RESID 83 (Q): HA 4.305 4.305 4.363 -0.058 RESID 83 (Q): C 176.054 176.054 175.992 0.062 RESID 83 (Q): CA 56.147 56.147 55.603 0.544 RESID 83 (Q): CB 29.303 29.303 29.266 0.037 RESID 83 (Q): H 8.233 8.233 8.804 -0.571 RESID 84 (E): N 122.390 122.390 119.515 2.875 RESID 84 (E): HA 4.291 4.291 4.282 0.009 RESID 84 (E): C 177.528 177.528 177.657 -0.129 RESID 84 (E): CA 57.198 57.198 57.159 0.039 RESID 84 (E): CB 30.113 30.113 29.241 0.872 RESID 84 (E): H 8.567 8.567 8.577 -0.010 RESID 85 (L): N 122.788 122.788 120.460 2.328 RESID 85 (L): HA 4.195 4.195 4.192 0.003 RESID 85 (L): CA 56.517 56.517 57.869 -1.352 RESID 85 (L): CB 42.416 42.416 41.528 0.888 RESID 85 (L): H 8.434 8.434 7.915 0.519 RESID 86 (L): N 119.558 119.558 115.592 3.966 RESID 86 (L): HA 4.157 4.157 4.088 0.069 RESID 86 (L): CA 56.119 56.119 57.593 -1.474 RESID 86 (L): CB 41.558 41.558 41.151 0.407 RESID 86 (L): H 8.037 8.037 7.995 0.042 RESID 87 (E): N 121.323 121.323 118.638 2.685 RESID 87 (E): HA 3.923 3.923 4.086 -0.163 RESID 87 (E): CA 59.547 59.547 58.881 0.666 RESID 87 (E): CB 29.343 29.343 29.420 -0.077 RESID 87 (E): H 8.192 8.192 8.661 -0.469 RESID 88 (A): N 119.942 119.942 120.960 -1.018 RESID 88 (A): HA 4.076 4.076 4.379 -0.303 RESID 88 (A): C 178.281 178.281 178.060 0.221 RESID 88 (A): CA 54.481 54.481 53.509 0.972 RESID 88 (A): CB 18.810 18.810 19.618 -0.808 RESID 88 (A): H 8.363 8.363 7.841 0.522 RESID 89 (F): N 111.807 111.807 117.198 -5.391 RESID 89 (F): HA 4.489 4.489 4.714 -0.225 RESID 89 (F): C 176.632 176.632 176.089 0.543 RESID 89 (F): CA 58.478 58.478 56.817 1.661 RESID 89 (F): CB 38.642 38.642 40.054 -1.412 RESID 89 (F): H 7.855 7.855 8.132 -0.277 RESID 90 (K): N 120.375 120.375 122.215 -1.840 RESID 90 (K): HA 3.998 3.998 4.187 -0.189 RESID 90 (K): C 178.490 178.490 178.082 0.408 RESID 90 (K): CA 59.994 59.994 58.604 1.390 RESID 90 (K): CB 31.914 31.914 32.177 -0.263 RESID 90 (K): H 7.957 7.957 7.992 -0.035 RESID 91 (V): N 116.643 116.643 118.067 -1.424 RESID 91 (V): HA 3.874 3.874 3.705 0.169 RESID 91 (V): C 175.413 175.413 176.366 -0.953 RESID 91 (V): CA 63.693 63.693 64.788 -1.095 RESID 91 (V): CB 31.234 31.234 31.725 -0.491 RESID 91 (V): H 7.389 7.389 8.078 -0.689 RESID 92 (F): N 115.769 115.769 115.370 0.399 RESID 92 (F): HA 4.520 4.520 4.370 0.150 RESID 92 (F): CA 59.175 59.175 60.075 -0.900 RESID 92 (F): CB 40.234 40.234 39.706 0.528 RESID 92 (F): H 7.534 7.534 7.530 0.004 RESID 93 (D): N 115.397 115.397 118.450 -3.053 RESID 93 (D): HA 4.858 4.858 4.984 -0.126 RESID 93 (D): C 177.421 177.421 176.294 1.127 RESID 93 (D): CA 52.466 52.466 52.976 -0.510 RESID 93 (D): CB 38.980 38.980 40.836 -1.855 RESID 93 (D): H 7.543 7.543 8.089 -0.546 RESID 94 (K): N 125.591 125.591 124.894 0.697 RESID 94 (K): HA 4.079 4.079 4.313 -0.234 RESID 94 (K): C 177.856 177.856 177.197 0.659 RESID 94 (K): CA 57.930 57.930 56.620 1.310 RESID 94 (K): CB 32.394 32.394 32.747 -0.353 RESID 94 (K): H 7.873 7.873 8.515 -0.642 RESID 95 (N): N 112.796 112.796 116.733 -3.937 RESID 95 (N): HA 4.797 4.797 4.756 0.041 RESID 95 (N): C 176.619 176.619 175.891 0.728 RESID 95 (N): CA 51.910 51.910 52.656 -0.746 RESID 95 (N): CB 37.276 37.276 37.666 -0.390 RESID 95 (N): H 8.272 8.272 7.781 0.491 RESID 96 (G): N 109.132 109.132 108.235 0.897 RESID 96 (G): C 174.799 174.799 174.137 0.662 RESID 96 (G): CA 47.571 47.571 46.719 0.852 RESID 96 (G): H 7.654 7.654 8.071 -0.417 RESID 97 (D): N 118.796 118.796 120.549 -1.753 RESID 97 (D): HA 4.530 4.530 4.599 -0.069 RESID 97 (D): C 177.137 177.137 177.585 -0.448 RESID 97 (D): CA 53.392 53.392 53.515 -0.123 RESID 97 (D): CB 40.389 40.389 41.673 -1.284 RESID 97 (D): H 8.090 8.090 8.399 -0.309 RESID 98 (G): N 112.962 112.962 107.016 5.946 RESID 98 (G): C 172.142 172.142 173.565 -1.423 RESID 98 (G): CA 45.724 45.724 45.526 0.197 RESID 98 (G): H 10.329 10.329 8.309 2.020 RESID 99 (L): N 119.691 119.691 120.658 -0.967 RESID 99 (L): HA 4.762 4.762 4.870 -0.108 RESID 99 (L): C 176.162 176.162 174.330 1.832 RESID 99 (L): CA 52.824 52.824 53.261 -0.437 RESID 99 (L): CB 44.782 44.782 44.706 0.076 RESID 99 (L): H 8.000 8.000 7.460 0.540 RESID 100 (I): N 127.464 127.464 113.757 13.707 RESID 100 (I): HA 4.674 4.674 4.805 -0.131 RESID 100 (I): C 175.006 175.006 174.388 0.618 RESID 100 (I): CA 60.420 60.420 59.818 0.602 RESID 100 (I): CB 37.811 37.811 40.684 -2.873 RESID 100 (I): H 9.491 9.491 8.282 1.209 RESID 101 (S): N 123.104 123.104 118.435 4.669 RESID 101 (S): HA 4.770 4.770 4.735 0.035 RESID 101 (S): C 174.847 174.847 175.843 -0.996 RESID 101 (S): CA 55.854 55.854 57.237 -1.383 RESID 101 (S): CB 65.994 65.994 66.041 -0.047 RESID 101 (S): H 9.058 9.058 8.195 0.863 RESID 102 (A): N 124.316 124.316 124.444 -0.128 RESID 102 (A): HA 3.616 3.616 4.429 -0.813 RESID 102 (A): C 179.388 179.388 178.864 0.524 RESID 102 (A): CA 55.724 55.724 55.762 -0.038 RESID 102 (A): CB 17.315 17.315 18.695 -1.380 RESID 102 (A): H 8.587 8.587 9.045 -0.458 RESID 103 (A): N 118.346 118.346 120.328 -1.982 RESID 103 (A): HA 4.000 4.000 3.863 0.137 RESID 103 (A): C 181.188 181.188 179.174 2.014 RESID 103 (A): CA 55.058 55.058 55.037 0.021 RESID 103 (A): CB 18.389 18.389 17.985 0.404 RESID 103 (A): H 8.266 8.266 8.433 -0.167 RESID 104 (E): N 120.568 120.568 119.790 0.778 RESID 104 (E): HA 4.056 4.056 4.095 -0.039 RESID 104 (E): C 178.762 178.762 178.867 -0.105 RESID 104 (E): CA 59.968 59.968 59.121 0.847 RESID 104 (E): CB 28.911 28.911 29.560 -0.649 RESID 104 (E): H 7.928 7.928 8.622 -0.694 RESID 105 (L): N 117.903 117.903 120.556 -2.653 RESID 105 (L): HA 4.029 4.029 4.432 -0.403 RESID 105 (L): C 178.497 178.497 178.358 0.139 RESID 105 (L): CA 58.453 58.453 57.920 0.532 RESID 105 (L): CB 43.192 43.192 41.760 1.433 RESID 105 (L): H 7.926 7.926 8.247 -0.321 RESID 106 (K): N 115.836 115.836 117.553 -1.717 RESID 106 (K): HA 3.799 3.799 4.320 -0.521 RESID 106 (K): C 179.102 179.102 179.368 -0.266 RESID 106 (K): CA 60.172 60.172 58.996 1.176 RESID 106 (K): CB 32.610 32.610 33.037 -0.427 RESID 106 (K): H 8.337 8.337 8.196 0.141 RESID 107 (H): N 119.620 119.620 119.055 0.565 RESID 107 (H): HA 4.254 4.254 4.461 -0.207 RESID 107 (H): C 178.167 178.167 177.686 0.481 RESID 107 (H): CA 59.928 59.928 57.716 2.212 RESID 107 (H): CB 30.584 30.584 30.103 0.481 RESID 107 (H): H 8.502 8.502 8.645 -0.143 RESID 108 (V): N 118.595 118.595 121.084 -2.489 RESID 108 (V): HA 3.656 3.656 3.739 -0.083 RESID 108 (V): C 178.608 178.608 177.555 1.053 RESID 108 (V): CA 66.356 66.356 65.656 0.700 RESID 108 (V): CB 32.315 32.315 31.526 0.789 RESID 108 (V): H 8.348 8.348 7.854 0.494 RESID 109 (L): N 116.755 116.755 118.235 -1.480 RESID 109 (L): HA 4.144 4.144 4.067 0.077 RESID 109 (L): C 179.267 179.267 178.682 0.585 RESID 109 (L): CA 57.454 57.454 57.685 -0.232 RESID 109 (L): CB 42.103 42.103 41.565 0.538 RESID 109 (L): H 8.251 8.251 7.572 0.679 RESID 110 (T): N 111.046 111.046 114.222 -3.176 RESID 110 (T): HA 4.256 4.256 4.178 0.078 RESID 110 (T): C 175.897 175.897 175.234 0.663 RESID 110 (T): CA 64.465 64.465 64.640 -0.175 RESID 110 (T): CB 69.431 69.431 68.326 1.105 RESID 110 (T): H 8.085 8.085 7.961 0.124 RESID 111 (S): N 117.074 117.074 116.659 0.415 RESID 111 (S): HA 4.406 4.406 4.301 0.105 RESID 111 (S): C 175.051 175.051 174.853 0.198 RESID 111 (S): CA 59.968 59.968 59.621 0.347 RESID 111 (S): CB 63.391 63.391 63.390 0.001 RESID 111 (S): H 7.681 7.681 7.380 0.301 RESID 112 (I): N 119.783 119.783 121.961 -2.178 RESID 112 (I): HA 4.091 4.091 3.678 0.413 RESID 112 (I): C 177.040 177.040 175.934 1.106 RESID 112 (I): CA 62.524 62.524 63.551 -1.027 RESID 112 (I): CB 38.344 38.344 38.264 0.080 RESID 112 (I): H 7.444 7.444 7.195 0.249 RESID 113 (G): N 110.432 110.432 110.420 0.012 RESID 113 (G): C 174.442 174.442 172.925 1.517 RESID 113 (G): CA 45.643 45.643 44.877 0.766 RESID 113 (G): H 8.148 8.148 8.181 -0.033 RESID 114 (E): N 120.374 120.374 119.041 1.333 RESID 114 (E): HA 4.266 4.266 4.443 -0.177 RESID 114 (E): C 176.556 176.556 176.341 0.215 RESID 114 (E): CA 56.773 56.773 56.442 0.331 RESID 114 (E): CB 30.290 30.290 30.771 -0.481 RESID 114 (E): H 8.092 8.092 8.277 -0.185 RESID 115 (K): N 121.383 121.383 122.510 -1.127 RESID 115 (K): HA 4.335 4.335 4.205 0.130 RESID 115 (K): C 176.654 176.654 174.993 1.661 RESID 115 (K): CA 56.299 56.299 56.952 -0.653 RESID 115 (K): CB 32.839 32.839 32.009 0.830 RESID 115 (K): H 8.221 8.221 8.156 0.065 RESID 116 (L): N 123.146 123.146 121.428 1.718 RESID 116 (L): HA 4.421 4.421 4.833 -0.412 RESID 116 (L): C 177.677 177.677 174.943 2.734 RESID 116 (L): CA 55.320 55.320 55.156 0.164 RESID 116 (L): CB 42.309 42.309 42.798 -0.489 RESID 116 (L): H 8.265 8.265 8.205 0.060 RESID 117 (T): N 113.859 113.859 114.370 -0.511 RESID 117 (T): HA 4.337 4.337 4.492 -0.155 RESID 117 (T): C 174.535 174.535 174.651 -0.116 RESID 117 (T): CA 61.824 61.824 61.406 0.418 RESID 117 (T): CB 70.096 70.096 70.586 -0.490 RESID 117 (T): H 8.182 8.182 8.023 0.159 RESID 118 (D): N 122.049 122.049 119.893 2.156 RESID 118 (D): HA 4.533 4.533 4.507 0.026 RESID 118 (D): C 176.728 176.728 176.953 -0.225 RESID 118 (D): CA 55.218 55.218 55.571 -0.353 RESID 118 (D): CB 40.852 40.852 40.377 0.475 RESID 118 (D): H 8.367 8.367 8.477 -0.110 RESID 119 (A): N 123.432 123.432 119.178 4.254 RESID 119 (A): HA 4.219 4.219 4.478 -0.259 RESID 119 (A): C 178.486 178.486 177.993 0.493 RESID 119 (A): CA 53.433 53.433 52.321 1.112 RESID 119 (A): CB 19.075 19.075 18.337 0.738 RESID 119 (A): H 8.206 8.206 7.751 0.455 RESID 120 (E): N 118.592 118.592 119.341 -0.749 RESID 120 (E): HA 4.182 4.182 3.999 0.183 RESID 120 (E): C 177.133 177.133 177.491 -0.358 RESID 120 (E): CA 57.105 57.105 59.013 -1.908 RESID 120 (E): CB 30.052 30.052 29.481 0.571 RESID 120 (E): H 8.187 8.187 7.644 0.543 RESID 121 (L): N 121.427 121.427 112.761 8.666 RESID 121 (L): HA 4.204 4.204 4.554 -0.350 RESID 121 (L): C 177.710 177.710 177.451 0.259 RESID 121 (L): CA 55.752 55.752 55.179 0.573 RESID 121 (L): CB 42.258 42.258 43.354 -1.096 RESID 121 (L): H 8.020 8.020 7.562 0.458 RESID 122 (E): N 119.850 119.850 120.295 -0.445 RESID 122 (E): HA 4.127 4.127 3.995 0.132 RESID 122 (E): C 176.518 176.518 177.194 -0.676 RESID 122 (E): CA 57.014 57.014 56.737 0.277 RESID 122 (E): CB 30.056 30.056 28.623 1.433 RESID 122 (E): H 8.118 8.118 8.391 -0.273 RESID 123 (H): N 118.817 118.817 120.615 -1.798 RESID 123 (H): CA 56.259 56.259 56.681 -0.423 RESID 123 (H): H 8.106 8.106 7.851 0.255 N HA C CA CB H RESID 3 (N): ----- -0.223 0.128 0.783 -0.347 ----- RESID 4 (L): 1.370 0.369 0.522 -1.297 1.185 -0.408 RESID 5 (T): -0.958 -0.090 0.048 0.235 -0.023 0.731 RESID 6 (E): -0.132 0.095 0.979 -0.030 0.059 0.152 RESID 7 (E): -0.475 0.248 0.154 0.731 -0.068 0.698 RESID 8 (Q): 1.823 0.477 1.539 0.537 1.463 0.497 RESID 9 (I): 0.376 0.228 -0.196 0.926 0.440 0.487 RESID 10 (A): 0.914 0.098 1.329 -0.047 -0.151 -0.127 RESID 11 (E): -0.067 0.114 1.084 0.702 0.580 0.053 RESID 12 (F): -0.502 0.268 0.539 3.231 1.187 0.040 RESID 13 (K): 5.012 -0.218 -0.003 0.194 -0.530 0.376 RESID 14 (E): 0.094 -0.246 0.754 0.615 -0.330 -0.513 RESID 15 (A): -2.485 -0.100 -1.027 -0.071 0.457 -0.437 RESID 16 (F): 1.221 -0.856 0.969 1.117 0.175 0.132 RESID 17 (A): -3.100 -0.025 0.155 0.143 -0.260 -0.347 RESID 18 (L): -2.421 -0.040 0.404 -0.621 -0.007 -0.565 RESID 19 (F): 0.652 -0.186 0.552 -0.608 1.125 -0.074 RESID 20 (D): -1.725 -0.074 0.594 -2.584 -3.077 -0.387 RESID 21 (K): 0.518 -0.180 0.170 0.210 -0.486 -1.140 RESID 22 (D): -1.451 -0.013 0.544 -0.205 -1.047 -0.058 RESID 23 (N): -2.740 -0.166 0.041 0.707 0.163 -0.418 RESID 24 (N): 0.776 0.107 1.438 -0.501 -0.701 -0.071 RESID 25 (G): 7.032 ----- -0.355 0.446 ----- 2.562 RESID 26 (S): -2.917 -0.296 -1.381 0.547 0.649 -0.755 RESID 27 (I): 1.557 0.170 0.179 -0.276 -1.386 1.577 RESID 28 (S): 4.643 -0.465 -0.124 1.209 0.536 1.074 RESID 29 (S): -2.103 -0.220 0.308 1.087 -0.680 0.464 RESID 30 (S): -0.870 -0.008 1.974 0.037 -0.974 0.195 RESID 31 (E): 2.333 -0.133 0.962 0.788 -0.398 0.449 RESID 32 (L): 0.173 -0.295 0.159 1.167 -0.276 0.485 RESID 33 (A): -0.190 -0.023 0.166 0.268 0.716 0.755 RESID 34 (T): 1.136 -0.079 0.607 0.599 -0.084 0.566 RESID 35 (V): 2.864 -0.013 1.044 0.443 0.296 -0.414 RESID 36 (M): -2.001 -0.279 0.088 2.083 1.569 0.906 RESID 37 (R): 0.641 0.556 2.493 0.282 0.872 0.262 RESID 38 (S): 4.462 0.050 -1.681 1.280 -0.640 0.785 RESID 39 (L): -0.990 0.367 -1.181 -3.433 -0.493 -0.734 RESID 40 (G): 3.045 ----- 0.840 0.140 ----- 0.038 RESID 41 (L): -0.081 -0.496 0.584 1.083 -0.989 -0.115 RESID 42 (S): -2.894 -0.009 ----- -1.179 -1.024 0.458 RESID 43 (P): ----- 0.006 0.915 -0.139 -0.503 ----- RESID 44 (S): -0.007 0.142 -1.003 -1.438 1.112 0.690 RESID 45 (E): -5.020 0.108 0.737 -0.377 -0.286 -0.107 RESID 46 (A): 1.666 0.064 0.370 0.599 0.294 -0.020 RESID 47 (E): -0.132 -0.162 1.582 0.796 -0.105 -0.181 RESID 48 (V): 0.210 -0.202 0.037 0.838 -0.321 -0.187 RESID 49 (N): 1.796 -0.006 1.475 0.188 -0.035 -0.271 RESID 50 (D): 0.567 -0.066 -0.101 1.061 -1.330 0.920 RESID 51 (L): -0.043 0.162 -0.794 0.089 0.180 0.174 RESID 52 (M): 2.777 -0.044 0.249 -0.041 -0.879 -0.214 RESID 53 (N): -1.915 -0.108 0.591 -0.600 -0.876 -0.023 RESID 54 (E): -0.235 0.104 -0.976 -0.978 0.404 -0.449 RESID 55 (I): -0.759 -0.064 0.324 0.116 1.658 0.243 RESID 56 (D): -2.187 -0.373 -0.451 -0.221 -0.253 0.711 RESID 57 (V): 3.044 0.011 0.550 0.264 0.867 -0.186 RESID 58 (D): -1.903 -0.038 0.996 -0.116 -1.252 0.245 RESID 59 (G): -0.460 ----- -0.321 1.798 ----- -0.457 RESID 60 (N): 0.122 0.234 1.299 -0.266 -1.669 -0.384 RESID 61 (H): 4.909 -0.572 -0.904 -0.365 0.544 2.201 RESID 62 (Q): -3.376 -0.458 -0.046 -0.926 -0.658 -1.008 RESID 63 (I): -1.480 0.741 0.178 1.468 1.407 0.478 RESID 64 (E): 0.742 0.362 0.203 1.840 -0.363 0.091 RESID 65 (F): -0.301 -0.336 0.514 1.091 -1.219 0.698 RESID 66 (S): -1.539 -0.374 1.360 -0.377 -1.711 0.452 RESID 67 (E): -0.578 0.145 -0.063 -1.229 -0.425 -0.978 RESID 68 (F): 3.362 -0.215 -1.582 -0.355 0.859 -0.667 RESID 69 (L): 0.439 -0.429 0.440 -0.431 0.278 0.921 RESID 70 (A): -1.003 -0.030 -0.079 0.544 -0.136 -0.361 RESID 71 (L): 1.964 0.298 -0.088 0.784 0.248 -0.523 RESID 72 (M): 0.745 -0.247 ----- -0.399 -2.146 -0.023 RESID 73 (S): ----- -0.073 -0.329 0.122 -0.108 -0.032 RESID 74 (R): 1.165 -0.298 0.124 2.394 -0.617 0.311 RESID 75 (Q): 3.671 ----- ----- ----- 1.738 -0.522 RESID 77 (K): ----- -0.020 0.108 -0.298 0.225 ----- RESID 78 (S): -1.713 0.255 -0.474 -0.568 1.984 -0.551 RESID 79 (N): 2.554 0.244 -0.860 -0.395 0.379 0.396 RESID 80 (D): 2.003 0.146 1.591 -0.166 1.608 -0.065 RESID 81 (S): 1.351 -0.196 2.353 1.971 -1.565 0.432 RESID 82 (E): 0.268 0.102 0.633 -0.495 -0.325 -0.076 RESID 83 (Q): -1.284 -0.058 0.062 0.544 0.037 -0.571 RESID 84 (E): 2.875 0.009 -0.129 0.039 0.872 -0.010 RESID 85 (L): 2.328 0.003 ----- -1.352 0.888 0.519 RESID 86 (L): 3.966 0.069 ----- -1.474 0.407 0.042 RESID 87 (E): 2.685 -0.163 ----- 0.666 -0.077 -0.469 RESID 88 (A): -1.018 -0.303 0.221 0.972 -0.808 0.522 RESID 89 (F): -5.391 -0.225 0.543 1.661 -1.412 -0.277 RESID 90 (K): -1.840 -0.189 0.408 1.390 -0.263 -0.035 RESID 91 (V): -1.424 0.169 -0.953 -1.095 -0.491 -0.689 RESID 92 (F): 0.399 0.150 ----- -0.900 0.528 0.004 RESID 93 (D): -3.053 -0.126 1.127 -0.510 -1.855 -0.546 RESID 94 (K): 0.697 -0.234 0.659 1.310 -0.353 -0.642 RESID 95 (N): -3.937 0.041 0.728 -0.746 -0.390 0.491 RESID 96 (G): 0.897 ----- 0.662 0.852 ----- -0.417 RESID 97 (D): -1.753 -0.069 -0.448 -0.123 -1.284 -0.309 RESID 98 (G): 5.946 ----- -1.423 0.197 ----- 2.020 RESID 99 (L): -0.967 -0.108 1.832 -0.437 0.076 0.540 RESID 100 (I): 13.707 -0.131 0.618 0.602 -2.873 1.209 RESID 101 (S): 4.669 0.035 -0.996 -1.383 -0.047 0.863 RESID 102 (A): -0.128 -0.813 0.524 -0.038 -1.380 -0.458 RESID 103 (A): -1.982 0.137 2.014 0.021 0.404 -0.167 RESID 104 (E): 0.778 -0.039 -0.105 0.847 -0.649 -0.694 RESID 105 (L): -2.653 -0.403 0.139 0.532 1.433 -0.321 RESID 106 (K): -1.717 -0.521 -0.266 1.176 -0.427 0.141 RESID 107 (H): 0.565 -0.207 0.481 2.212 0.481 -0.143 RESID 108 (V): -2.489 -0.083 1.053 0.700 0.789 0.494 RESID 109 (L): -1.480 0.077 0.585 -0.232 0.538 0.679 RESID 110 (T): -3.176 0.078 0.663 -0.175 1.105 0.124 RESID 111 (S): 0.415 0.105 0.198 0.347 0.001 0.301 RESID 112 (I): -2.178 0.413 1.106 -1.027 0.080 0.249 RESID 113 (G): 0.012 ----- 1.517 0.766 ----- -0.033 RESID 114 (E): 1.333 -0.177 0.215 0.331 -0.481 -0.185 RESID 115 (K): -1.127 0.130 1.661 -0.653 0.830 0.065 RESID 116 (L): 1.718 -0.412 2.734 0.164 -0.489 0.060 RESID 117 (T): -0.511 -0.155 -0.116 0.418 -0.490 0.159 RESID 118 (D): 2.156 0.026 -0.225 -0.353 0.475 -0.110 RESID 119 (A): 4.254 -0.259 0.493 1.112 0.738 0.455 RESID 120 (E): -0.749 0.183 -0.358 -1.908 0.571 0.543 RESID 121 (L): 8.666 -0.350 0.259 0.573 -1.096 0.458 RESID 122 (E): -0.445 0.132 -0.676 0.277 1.433 -0.273 RESID 123 (H): -1.798 ----- ----- -0.423 ----- 0.255 DATA CS_STAT_INFO N RMS: 2.723 ppm Count: 116 Average Difference: -0.347 +/- 2.712 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 125 Average Difference: 0.027 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.911 ppm Count: 112 Average Difference: -0.346 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 120 Average Difference: -0.184 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 0.937 ppm Count: 114 Average Difference: 0.079 +/- 0.938 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 117 Average Difference: -0.109 +/- 0.610 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.404 0.103 RESID 2 (S): CA 58.342 58.342 58.626 -0.284 RESID 2 (S): CB 63.883 63.883 63.431 0.452 RESID 3 (N): HA 4.764 4.764 4.681 0.083 RESID 3 (N): C 174.784 174.784 175.347 -0.563 RESID 3 (N): CA 53.125 53.125 53.438 -0.313 RESID 3 (N): CB 38.893 38.893 39.425 -0.532 RESID 4 (L): N 121.466 121.466 121.798 -0.332 RESID 4 (L): HA 4.700 4.700 4.649 0.051 RESID 4 (L): C 177.665 177.665 176.619 1.046 RESID 4 (L): CA 54.512 54.512 55.017 -0.504 RESID 4 (L): CB 43.639 43.639 42.854 0.785 RESID 4 (L): H 8.097 8.097 8.604 -0.507 RESID 5 (T): N 112.990 112.990 114.032 -1.042 RESID 5 (T): HA 4.481 4.481 4.671 -0.190 RESID 5 (T): C 175.474 175.474 175.114 0.360 RESID 5 (T): CA 60.528 60.528 59.574 0.954 RESID 5 (T): CB 71.244 71.244 71.636 -0.392 RESID 5 (T): H 8.778 8.778 7.785 0.993 RESID 6 (E): N 120.343 120.343 120.595 -0.252 RESID 6 (E): HA 4.002 4.002 3.895 0.107 RESID 6 (E): C 179.568 179.568 178.460 1.108 RESID 6 (E): CA 60.176 60.176 59.952 0.224 RESID 6 (E): CB 29.225 29.225 29.230 -0.005 RESID 6 (E): H 9.078 9.078 8.957 0.121 RESID 7 (E): N 119.544 119.544 119.735 -0.191 RESID 7 (E): HA 4.111 4.111 3.963 0.148 RESID 7 (E): C 179.170 179.170 178.930 0.240 RESID 7 (E): CA 60.037 60.037 58.959 1.077 RESID 7 (E): CB 29.117 29.117 29.248 -0.131 RESID 7 (E): H 8.820 8.820 7.636 1.185 RESID 8 (Q): N 119.824 119.824 118.234 1.590 RESID 8 (Q): HA 4.164 4.164 3.581 0.583 RESID 8 (Q): C 179.652 179.652 178.053 1.599 RESID 8 (Q): CA 58.752 58.752 58.601 0.151 RESID 8 (Q): CB 29.739 29.739 28.498 1.241 RESID 8 (Q): H 7.812 7.812 7.372 0.440 RESID 9 (I): N 120.978 120.978 119.421 1.557 RESID 9 (I): HA 3.852 3.852 3.894 -0.042 RESID 9 (I): C 177.899 177.899 177.881 0.018 RESID 9 (I): CA 66.576 66.576 65.388 1.188 RESID 9 (I): CB 37.989 37.989 37.776 0.213 RESID 9 (I): H 8.634 8.634 8.175 0.459 RESID 10 (A): N 121.528 121.528 120.211 1.317 RESID 10 (A): HA 4.106 4.106 4.153 -0.047 RESID 10 (A): C 180.886 180.886 178.473 2.413 RESID 10 (A): CA 55.418 55.418 54.753 0.665 RESID 10 (A): CB 17.775 17.775 18.056 -0.281 RESID 10 (A): H 8.142 8.142 7.685 0.457 RESID 11 (E): N 118.807 118.807 117.691 1.116 RESID 11 (E): HA 4.214 4.214 4.226 -0.012 RESID 11 (E): C 180.292 180.292 178.683 1.609 RESID 11 (E): CA 59.364 59.364 58.299 1.065 RESID 11 (E): CB 29.788 29.788 29.875 -0.087 RESID 11 (E): H 7.810 7.810 7.235 0.575 RESID 12 (F): N 118.671 118.671 119.284 -0.613 RESID 12 (F): HA 4.647 4.647 4.402 0.245 RESID 12 (F): C 179.032 179.032 177.984 1.048 RESID 12 (F): CA 63.160 63.160 59.030 4.130 RESID 12 (F): CB 39.015 39.015 37.439 1.576 RESID 12 (F): H 8.432 8.432 8.385 0.047 RESID 13 (K): N 123.536 123.536 119.079 4.457 RESID 13 (K): HA 3.840 3.840 4.302 -0.462 RESID 13 (K): C 179.114 179.114 177.931 1.183 RESID 13 (K): CA 60.088 60.088 59.394 0.694 RESID 13 (K): CB 31.652 31.652 32.234 -0.582 RESID 13 (K): H 8.981 8.981 8.029 0.952 RESID 14 (E): N 119.691 119.691 118.032 1.659 RESID 14 (E): HA 4.097 4.097 4.409 -0.312 RESID 14 (E): C 179.285 179.285 178.177 1.108 RESID 14 (E): CA 59.245 59.245 58.138 1.107 RESID 14 (E): CB 29.641 29.641 30.252 -0.611 RESID 14 (E): H 7.737 7.737 7.715 0.022 RESID 15 (A): N 120.127 120.127 123.259 -3.132 RESID 15 (A): HA 4.167 4.167 4.184 -0.017 RESID 15 (A): C 178.607 178.607 179.787 -1.180 RESID 15 (A): CA 55.059 55.059 55.195 -0.136 RESID 15 (A): CB 19.131 19.131 18.527 0.604 RESID 15 (A): H 7.747 7.747 7.959 -0.212 RESID 16 (F): N 119.058 119.058 117.641 1.417 RESID 16 (F): HA 3.307 3.307 3.697 -0.390 RESID 16 (F): C 177.236 177.236 176.592 0.644 RESID 16 (F): CA 61.705 61.705 60.391 1.314 RESID 16 (F): CB 39.752 39.752 38.790 0.962 RESID 16 (F): H 8.908 8.908 8.588 0.320 RESID 17 (A): N 119.352 119.352 122.308 -2.956 RESID 17 (A): HA 4.123 4.123 4.314 -0.191 RESID 17 (A): C 178.680 178.680 178.390 0.290 RESID 17 (A): CA 54.539 54.539 54.185 0.354 RESID 17 (A): CB 18.215 18.215 18.599 -0.384 RESID 17 (A): H 7.877 7.877 8.100 -0.223 RESID 18 (L): N 115.281 115.281 118.579 -3.298 RESID 18 (L): HA 4.055 4.055 4.123 -0.068 RESID 18 (L): C 178.393 178.393 178.438 -0.045 RESID 18 (L): CA 56.642 56.642 57.496 -0.854 RESID 18 (L): CB 41.743 41.743 41.822 -0.078 RESID 18 (L): H 7.369 7.369 7.986 -0.617 RESID 19 (F): N 115.719 115.719 115.634 0.085 RESID 19 (F): HA 4.209 4.209 4.362 -0.153 RESID 19 (F): C 176.704 176.704 176.292 0.412 RESID 19 (F): CA 59.233 59.233 59.549 -0.316 RESID 19 (F): CB 41.670 41.670 39.650 2.020 RESID 19 (F): H 7.468 7.468 7.540 -0.072 RESID 20 (D): N 117.209 117.209 118.880 -1.671 RESID 20 (D): HA 4.461 4.461 4.472 -0.011 RESID 20 (D): C 176.557 176.557 176.196 0.361 RESID 20 (D): CA 52.245 52.245 55.481 -3.236 RESID 20 (D): CB 39.147 39.147 41.555 -2.408 RESID 20 (D): H 7.488 7.488 8.063 -0.575 RESID 21 (K): N 124.086 124.086 126.775 -2.689 RESID 21 (K): HA 3.998 3.998 4.249 -0.251 RESID 21 (K): C 177.844 177.844 177.981 -0.137 RESID 21 (K): CA 58.308 58.308 57.829 0.479 RESID 21 (K): CB 32.452 32.452 32.983 -0.531 RESID 21 (K): H 7.376 7.376 8.263 -0.887 RESID 22 (D): N 114.097 114.097 115.717 -1.620 RESID 22 (D): HA 4.604 4.604 4.539 0.065 RESID 22 (D): C 176.349 176.349 176.373 -0.024 RESID 22 (D): CA 52.703 52.703 54.222 -1.519 RESID 22 (D): CB 39.355 39.355 40.589 -1.234 RESID 22 (D): H 8.113 8.113 8.026 0.087 RESID 23 (N): N 115.562 115.562 116.395 -0.833 RESID 23 (N): HA 4.395 4.395 4.533 -0.138 RESID 23 (N): C 174.864 174.864 174.728 0.136 RESID 23 (N): CA 54.400 54.400 54.212 0.188 RESID 23 (N): CB 37.924 37.924 36.809 1.115 RESID 23 (N): H 8.048 8.048 8.638 -0.590 RESID 24 (N): N 117.615 117.615 117.057 0.558 RESID 24 (N): HA 4.835 4.835 4.715 0.120 RESID 24 (N): C 177.445 177.445 176.359 1.086 RESID 24 (N): CA 52.415 52.415 53.294 -0.879 RESID 24 (N): CB 38.481 38.481 39.199 -0.718 RESID 24 (N): H 8.517 8.517 9.223 -0.706 RESID 25 (G): N 114.308 114.308 108.184 6.124 RESID 25 (G): C 173.105 173.105 173.725 -0.620 RESID 25 (G): CA 45.480 45.480 44.971 0.508 RESID 25 (G): H 10.729 10.729 9.208 1.521 RESID 26 (S): N 113.267 113.267 116.820 -3.553 RESID 26 (S): HA 5.330 5.330 5.962 -0.632 RESID 26 (S): C 172.610 172.610 173.569 -0.959 RESID 26 (S): CA 57.375 57.375 56.825 0.550 RESID 26 (S): CB 66.504 66.504 66.800 -0.296 RESID 26 (S): H 7.773 7.773 8.192 -0.419 RESID 27 (I): N 127.124 127.124 119.921 7.203 RESID 27 (I): HA 4.888 4.888 4.428 0.460 RESID 27 (I): C 175.876 175.876 174.857 1.019 RESID 27 (I): CA 60.036 60.036 60.231 -0.195 RESID 27 (I): CB 38.896 38.896 41.141 -2.245 RESID 27 (I): H 9.848 9.848 7.929 1.919 RESID 28 (S): N 124.825 124.825 118.774 6.051 RESID 28 (S): HA 4.771 4.771 4.822 -0.051 RESID 28 (S): C 175.395 175.395 175.764 -0.369 RESID 28 (S): CA 56.680 56.680 55.112 1.568 RESID 28 (S): CB 66.154 66.154 65.457 0.697 RESID 28 (S): H 9.347 9.347 8.235 1.112 RESID 29 (S): N 116.882 116.882 121.657 -4.775 RESID 29 (S): HA 4.144 4.144 4.106 0.038 RESID 29 (S): C 176.516 176.516 176.533 -0.017 RESID 29 (S): CA 62.634 62.634 60.959 1.675 RESID 29 (S): CB 62.227 62.227 63.028 -0.801 RESID 29 (S): H 9.604 9.604 8.805 0.799 RESID 30 (S): N 116.141 116.141 117.549 -1.408 RESID 30 (S): HA 4.327 4.327 4.230 0.097 RESID 30 (S): C 177.965 177.965 176.447 1.518 RESID 30 (S): CA 61.341 61.341 62.130 -0.789 RESID 30 (S): CB 62.429 62.429 63.079 -0.650 RESID 30 (S): H 8.184 8.184 8.314 -0.130 RESID 31 (E): N 124.933 124.933 121.436 3.497 RESID 31 (E): HA 4.091 4.091 4.120 -0.029 RESID 31 (E): C 179.355 179.355 178.427 0.928 RESID 31 (E): CA 59.442 59.442 58.932 0.510 RESID 31 (E): CB 29.335 29.335 29.186 0.149 RESID 31 (E): H 7.973 7.973 8.668 -0.695 RESID 32 (L): N 120.778 120.778 119.522 1.256 RESID 32 (L): HA 4.167 4.167 4.323 -0.156 RESID 32 (L): C 178.364 178.364 178.104 0.260 RESID 32 (L): CA 58.347 58.347 57.136 1.211 RESID 32 (L): CB 42.111 42.111 42.426 -0.315 RESID 32 (L): H 8.616 8.616 8.283 0.333 RESID 33 (A): N 120.423 120.423 121.606 -1.183 RESID 33 (A): HA 3.876 3.876 3.958 -0.082 RESID 33 (A): C 179.394 179.394 179.421 -0.027 RESID 33 (A): CA 55.788 55.788 55.339 0.449 RESID 33 (A): CB 18.518 18.518 18.163 0.355 RESID 33 (A): H 8.688 8.688 8.472 0.216 RESID 34 (T): N 114.299 114.299 113.882 0.417 RESID 34 (T): HA 3.902 3.902 3.993 -0.091 RESID 34 (T): C 177.161 177.161 176.096 1.065 RESID 34 (T): CA 67.173 67.173 66.996 0.177 RESID 34 (T): CB 68.712 68.712 68.754 -0.042 RESID 34 (T): H 8.219 8.219 8.311 -0.092 RESID 35 (V): N 122.638 122.638 120.101 2.537 RESID 35 (V): HA 3.584 3.584 3.629 -0.045 RESID 35 (V): C 178.403 178.403 177.126 1.277 RESID 35 (V): CA 66.884 66.884 65.816 1.068 RESID 35 (V): CB 31.361 31.361 31.756 -0.395 RESID 35 (V): H 7.791 7.791 7.674 0.117 RESID 36 (M): N 117.307 117.307 119.124 -1.817 RESID 36 (M): HA 3.906 3.906 4.027 -0.121 RESID 36 (M): C 178.456 178.456 178.234 0.222 RESID 36 (M): CA 59.787 59.787 58.537 1.250 RESID 36 (M): CB 32.548 32.548 31.917 0.631 RESID 36 (M): H 8.308 8.308 7.545 0.763 RESID 37 (R): N 118.384 118.384 117.165 1.219 RESID 37 (R): HA 4.757 4.757 4.265 0.492 RESID 37 (R): C 181.371 181.371 178.829 2.542 RESID 37 (R): CA 58.887 58.887 58.691 0.196 RESID 37 (R): CB 30.098 30.098 29.249 0.849 RESID 37 (R): H 8.634 8.634 8.354 0.280 RESID 38 (S): N 118.916 118.916 114.909 4.007 RESID 38 (S): HA 4.339 4.339 4.229 0.110 RESID 38 (S): C 174.705 174.705 176.477 -1.772 RESID 38 (S): CA 61.793 61.793 60.659 1.134 RESID 38 (S): CB 62.713 62.713 63.013 -0.300 RESID 38 (S): H 8.226 8.226 7.653 0.573 RESID 39 (L): N 119.948 119.948 120.014 -0.066 RESID 39 (L): HA 4.296 4.296 3.953 0.343 RESID 39 (L): C 176.723 176.723 178.317 -1.594 RESID 39 (L): CA 54.560 54.560 57.319 -2.759 RESID 39 (L): CB 41.989 41.989 42.305 -0.316 RESID 39 (L): H 7.331 7.331 7.256 0.075 RESID 40 (G): N 105.997 105.997 103.190 2.807 RESID 40 (G): C 174.405 174.405 173.725 0.680 RESID 40 (G): CA 45.188 45.188 44.991 0.197 RESID 40 (G): H 7.889 7.889 7.852 0.037 RESID 41 (L): N 120.071 120.071 120.013 0.058 RESID 41 (L): HA 4.486 4.486 4.918 -0.432 RESID 41 (L): C 175.829 175.829 175.356 0.473 RESID 41 (L): CA 54.187 54.187 53.797 0.390 RESID 41 (L): CB 42.573 42.573 43.404 -0.831 RESID 41 (L): H 7.592 7.592 7.747 -0.155 RESID 42 (S): N 112.869 112.869 116.343 -3.474 RESID 42 (S): HA 4.797 4.797 4.805 -0.008 RESID 42 (S): CA 54.960 54.960 55.621 -0.661 RESID 42 (S): CB 63.177 63.177 63.873 -0.696 RESID 42 (S): H 8.761 8.761 8.377 0.384 RESID 43 (P): HA 4.708 4.708 4.547 0.161 RESID 43 (P): C 177.533 177.533 175.983 1.550 RESID 43 (P): CA 62.175 62.175 62.310 -0.135 RESID 43 (P): CB 31.874 31.874 32.362 -0.488 RESID 44 (S): N 119.089 119.089 118.368 0.721 RESID 44 (S): HA 4.574 4.574 4.643 -0.069 RESID 44 (S): C 174.803 174.803 175.833 -1.030 RESID 44 (S): CA 56.786 56.786 57.482 -0.696 RESID 44 (S): CB 65.387 65.387 64.805 0.582 RESID 44 (S): H 9.014 9.014 8.316 0.698 RESID 45 (E): N 121.343 121.343 125.907 -4.564 RESID 45 (E): HA 3.944 3.944 3.931 0.013 RESID 45 (E): C 178.978 178.978 177.833 1.145 RESID 45 (E): CA 60.106 60.106 59.453 0.653 RESID 45 (E): CB 29.303 29.303 29.218 0.085 RESID 45 (E): H 8.925 8.925 9.167 -0.242 RESID 46 (A): N 120.822 120.822 122.406 -1.584 RESID 46 (A): HA 4.146 4.146 4.200 -0.054 RESID 46 (A): C 179.782 179.782 179.769 0.013 RESID 46 (A): CA 55.086 55.086 54.777 0.309 RESID 46 (A): CB 18.256 18.256 18.003 0.253 RESID 46 (A): H 8.339 8.339 8.281 0.058 RESID 47 (E): N 118.432 118.432 118.951 -0.519 RESID 47 (E): HA 4.074 4.074 4.072 0.002 RESID 47 (E): C 180.222 180.222 178.956 1.266 RESID 47 (E): CA 59.209 59.209 59.352 -0.143 RESID 47 (E): CB 29.885 29.885 29.324 0.561 RESID 47 (E): H 7.759 7.759 7.656 0.103 RESID 48 (V): N 120.023 120.023 119.641 0.382 RESID 48 (V): HA 3.498 3.498 3.758 -0.260 RESID 48 (V): C 177.380 177.380 178.026 -0.646 RESID 48 (V): CA 67.258 67.258 65.510 1.748 RESID 48 (V): CB 31.361 31.361 30.760 0.601 RESID 48 (V): H 8.174 8.174 8.691 -0.517 RESID 49 (N): N 118.475 118.475 118.729 -0.254 RESID 49 (N): HA 4.405 4.405 4.516 -0.111 RESID 49 (N): C 177.352 177.352 177.695 -0.343 RESID 49 (N): CA 56.710 56.710 56.402 0.308 RESID 49 (N): CB 38.270 38.270 37.898 0.372 RESID 49 (N): H 8.208 8.208 8.182 0.026 RESID 50 (D): N 120.147 120.147 120.862 -0.715 RESID 50 (D): HA 4.482 4.482 4.492 -0.010 RESID 50 (D): C 178.973 178.973 178.431 0.542 RESID 50 (D): CA 57.440 57.440 56.900 0.540 RESID 50 (D): CB 40.180 40.180 40.873 -0.693 RESID 50 (D): H 8.400 8.400 7.660 0.740 RESID 51 (L): N 121.706 121.706 120.371 1.335 RESID 51 (L): HA 4.108 4.108 4.067 0.041 RESID 51 (L): C 178.796 178.796 179.253 -0.457 RESID 51 (L): CA 58.132 58.132 57.520 0.612 RESID 51 (L): CB 41.890 41.890 41.995 -0.105 RESID 51 (L): H 7.830 7.830 8.107 -0.277 RESID 52 (M): N 117.267 117.267 116.182 1.085 RESID 52 (M): HA 4.145 4.145 4.123 0.022 RESID 52 (M): C 178.260 178.260 178.634 -0.374 RESID 52 (M): CA 57.418 57.418 56.355 1.062 RESID 52 (M): CB 30.089 30.089 30.769 -0.680 RESID 52 (M): H 8.601 8.601 8.790 -0.189 RESID 53 (N): N 115.368 115.368 118.369 -3.001 RESID 53 (N): HA 4.573 4.573 4.487 0.086 RESID 53 (N): C 176.890 176.890 176.899 -0.009 RESID 53 (N): CA 55.332 55.332 56.001 -0.669 RESID 53 (N): CB 38.154 38.154 38.460 -0.306 RESID 53 (N): H 8.239 8.239 8.011 0.228 RESID 54 (E): N 117.437 117.437 118.468 -1.031 RESID 54 (E): HA 4.250 4.250 4.109 0.141 RESID 54 (E): C 177.019 177.019 177.744 -0.725 RESID 54 (E): CA 57.687 57.687 58.490 -0.804 RESID 54 (E): CB 30.093 30.093 29.891 0.202 RESID 54 (E): H 7.625 7.625 7.550 0.075 RESID 55 (I): N 117.098 117.098 116.202 0.896 RESID 55 (I): HA 3.901 3.901 3.728 0.173 RESID 55 (I): C 176.027 176.027 176.444 -0.417 RESID 55 (I): CA 62.637 62.637 64.268 -1.631 RESID 55 (I): CB 40.036 40.036 37.956 2.080 RESID 55 (I): H 7.496 7.496 7.849 -0.353 RESID 56 (D): N 118.367 118.367 119.913 -1.546 RESID 56 (D): HA 4.417 4.417 4.758 -0.341 RESID 56 (D): C 175.761 175.761 176.022 -0.261 RESID 56 (D): CA 54.407 54.407 54.654 -0.247 RESID 56 (D): CB 41.233 41.233 41.554 -0.321 RESID 56 (D): H 8.329 8.329 7.798 0.531 RESID 57 (V): N 126.262 126.262 122.668 3.594 RESID 57 (V): HA 4.006 4.006 3.996 0.010 RESID 57 (V): C 177.253 177.253 176.316 0.937 RESID 57 (V): CA 64.225 64.225 64.312 -0.087 RESID 57 (V): CB 33.186 33.186 32.616 0.570 RESID 57 (V): H 8.116 8.116 8.532 -0.416 RESID 58 (D): N 116.896 116.896 118.519 -1.623 RESID 58 (D): HA 4.572 4.572 4.638 -0.066 RESID 58 (D): C 177.670 177.670 176.753 0.917 RESID 58 (D): CA 53.805 53.805 53.730 0.075 RESID 58 (D): CB 39.993 39.993 41.463 -1.470 RESID 58 (D): H 8.356 8.356 8.166 0.190 RESID 59 (G): N 107.989 107.989 108.929 -0.940 RESID 59 (G): C 174.661 174.661 174.968 -0.307 RESID 59 (G): CA 47.079 47.079 45.440 1.639 RESID 59 (G): H 7.622 7.622 8.186 -0.564 RESID 60 (N): N 118.703 118.703 118.455 0.248 RESID 60 (N): HA 4.542 4.542 4.647 -0.105 RESID 60 (N): C 175.787 175.787 175.121 0.666 RESID 60 (N): CA 52.283 52.283 52.302 -0.019 RESID 60 (N): CB 37.184 37.184 39.194 -2.010 RESID 60 (N): H 8.096 8.096 8.588 -0.492 RESID 61 (H): N 117.475 117.475 117.331 0.144 RESID 61 (H): HA 3.868 3.868 4.236 -0.368 RESID 61 (H): C 172.407 172.407 172.859 -0.452 RESID 61 (H): CA 56.428 56.428 57.293 -0.865 RESID 61 (H): CB 26.973 26.973 27.871 -0.898 RESID 61 (H): H 9.998 9.998 8.413 1.585 RESID 62 (Q): N 112.629 112.629 114.977 -2.348 RESID 62 (Q): HA 4.809 4.809 5.113 -0.304 RESID 62 (Q): C 174.654 174.654 174.483 0.171 RESID 62 (Q): CA 53.808 53.808 54.237 -0.429 RESID 62 (Q): CB 32.125 32.125 33.519 -1.394 RESID 62 (Q): H 7.541 7.541 8.879 -1.338 RESID 63 (I): N 123.800 123.800 123.725 0.075 RESID 63 (I): HA 5.046 5.046 4.820 0.226 RESID 63 (I): C 176.626 176.626 175.682 0.944 RESID 63 (I): CA 59.893 59.893 57.916 1.977 RESID 63 (I): CB 39.180 39.180 38.877 0.303 RESID 63 (I): H 9.312 9.312 8.290 1.022 RESID 64 (E): N 128.941 128.941 126.263 2.678 RESID 64 (E): HA 4.976 4.976 4.758 0.218 RESID 64 (E): C 178.001 178.001 177.537 0.464 RESID 64 (E): CA 57.720 57.720 54.840 2.880 RESID 64 (E): CB 31.228 31.228 32.263 -1.035 RESID 64 (E): H 8.846 8.846 8.994 -0.148 RESID 65 (F): N 124.119 124.119 123.303 0.816 RESID 65 (F): HA 3.526 3.526 4.008 -0.482 RESID 65 (F): C 176.981 176.981 177.238 -0.257 RESID 65 (F): CA 62.264 62.264 62.096 0.168 RESID 65 (F): CB 37.824 37.824 39.119 -1.295 RESID 65 (F): H 9.488 9.488 9.129 0.359 RESID 66 (S): N 112.445 112.445 113.629 -1.184 RESID 66 (S): HA 3.667 3.667 4.323 -0.656 RESID 66 (S): C 177.385 177.385 176.865 0.520 RESID 66 (S): CA 61.503 61.503 61.937 -0.434 RESID 66 (S): CB 61.285 61.285 62.761 -1.476 RESID 66 (S): H 8.972 8.972 8.584 0.388 RESID 67 (E): N 122.775 122.775 122.804 -0.029 RESID 67 (E): HA 4.120 4.120 4.026 0.094 RESID 67 (E): C 178.567 178.567 178.642 -0.075 RESID 67 (E): CA 57.843 57.843 59.193 -1.349 RESID 67 (E): CB 29.249 29.249 29.551 -0.302 RESID 67 (E): H 6.799 6.799 7.925 -1.126 RESID 68 (F): N 123.231 123.231 119.524 3.707 RESID 68 (F): HA 3.831 3.831 4.020 -0.189 RESID 68 (F): C 175.936 175.936 176.937 -1.001 RESID 68 (F): CA 61.116 61.116 61.328 -0.212 RESID 68 (F): CB 40.215 40.215 39.156 1.059 RESID 68 (F): H 8.176 8.176 8.622 -0.446 RESID 69 (L): N 118.554 118.554 116.191 2.363 RESID 69 (L): HA 3.166 3.166 3.667 -0.501 RESID 69 (L): C 179.074 179.074 178.207 0.867 RESID 69 (L): CA 57.132 57.132 56.472 0.660 RESID 69 (L): CB 41.266 41.266 41.600 -0.334 RESID 69 (L): H 8.626 8.626 7.574 1.052 RESID 70 (A): N 120.878 120.878 122.972 -2.094 RESID 70 (A): HA 3.885 3.885 3.916 -0.031 RESID 70 (A): C 179.914 179.914 179.334 0.580 RESID 70 (A): CA 54.970 54.970 54.866 0.104 RESID 70 (A): CB 17.777 17.777 17.890 -0.113 RESID 70 (A): H 7.322 7.322 7.447 -0.125 RESID 71 (L): N 118.871 118.871 115.717 3.154 RESID 71 (L): HA 3.928 3.928 3.504 0.424 RESID 71 (L): C 178.009 178.009 178.044 -0.035 RESID 71 (L): CA 57.744 57.744 56.891 0.853 RESID 71 (L): CB 41.412 41.412 41.005 0.407 RESID 71 (L): H 7.219 7.219 7.622 -0.403 RESID 72 (M): N 113.480 113.480 113.872 -0.392 RESID 72 (M): HA 4.165 4.165 4.283 -0.118 RESID 72 (M): CA 55.413 55.413 57.789 -2.376 RESID 72 (M): CB 31.199 31.199 33.531 -2.332 RESID 72 (M): H 7.486 7.486 7.344 0.142 RESID 73 (S): HA 4.337 4.337 4.390 -0.053 RESID 73 (S): C 174.241 174.241 174.841 -0.600 RESID 73 (S): CA 59.132 59.132 59.304 -0.173 RESID 73 (S): CB 63.649 63.649 62.629 1.020 RESID 73 (S): H 7.699 7.699 7.684 0.015 RESID 74 (R): N 121.213 121.213 118.255 2.958 RESID 74 (R): HA 4.211 4.211 4.379 -0.168 RESID 74 (R): C 175.638 175.638 174.913 0.725 RESID 74 (R): CA 56.850 56.850 57.048 -0.198 RESID 74 (R): CB 30.672 30.672 31.842 -1.170 RESID 74 (R): H 7.400 7.400 7.663 -0.263 RESID 75 (Q): N 118.914 118.914 115.950 2.964 RESID 75 (Q): CB 29.315 29.315 32.275 -2.960 RESID 75 (Q): H 8.090 8.090 7.189 0.901 RESID 77 (K): HA 4.387 4.387 4.529 -0.142 RESID 77 (K): C 176.410 176.410 176.292 0.118 RESID 77 (K): CA 56.042 56.042 54.893 1.149 RESID 77 (K): CB 33.157 33.157 32.716 0.441 RESID 78 (S): N 116.257 116.257 117.560 -1.303 RESID 78 (S): HA 4.422 4.422 4.131 0.291 RESID 78 (S): C 174.436 174.436 174.142 0.294 RESID 78 (S): CA 58.366 58.366 59.086 -0.720 RESID 78 (S): CB 63.855 63.855 62.458 1.397 RESID 78 (S): H 8.332 8.332 9.058 -0.726 RESID 79 (N): N 120.267 120.267 116.076 4.191 RESID 79 (N): HA 4.727 4.727 4.390 0.337 RESID 79 (N): C 174.966 174.966 174.099 0.867 RESID 79 (N): CA 53.467 53.467 53.801 -0.334 RESID 79 (N): CB 38.869 38.869 38.336 0.533 RESID 79 (N): H 8.548 8.548 8.373 0.175 RESID 80 (D): N 119.659 119.659 119.165 0.494 RESID 80 (D): HA 4.617 4.617 4.498 0.119 RESID 80 (D): C 176.412 176.412 176.582 -0.170 RESID 80 (D): CA 54.710 54.710 55.096 -0.386 RESID 80 (D): CB 41.223 41.223 41.725 -0.502 RESID 80 (D): H 8.325 8.325 8.072 0.253 RESID 81 (S): N 115.425 115.425 118.480 -3.055 RESID 81 (S): HA 4.414 4.414 4.329 0.085 RESID 81 (S): C 174.733 174.733 174.731 0.002 RESID 81 (S): CA 59.183 59.183 61.100 -1.917 RESID 81 (S): CB 63.784 63.784 63.645 0.139 RESID 81 (S): H 8.256 8.256 8.426 -0.170 RESID 82 (E): N 121.456 121.456 120.532 0.924 RESID 82 (E): HA 4.323 4.323 4.133 0.190 RESID 82 (E): C 176.385 176.385 175.491 0.894 RESID 82 (E): CA 56.728 56.728 56.162 0.566 RESID 82 (E): CB 29.872 29.872 29.258 0.614 RESID 82 (E): H 8.375 8.375 7.730 0.645 RESID 83 (Q): N 120.069 120.069 124.067 -3.998 RESID 83 (Q): HA 4.305 4.305 4.432 -0.127 RESID 83 (Q): C 176.054 176.054 176.027 0.027 RESID 83 (Q): CA 56.147 56.147 55.475 0.672 RESID 83 (Q): CB 29.303 29.303 29.743 -0.440 RESID 83 (Q): H 8.233 8.233 8.267 -0.034 RESID 84 (E): N 122.390 122.390 121.150 1.240 RESID 84 (E): HA 4.291 4.291 4.084 0.207 RESID 84 (E): C 177.528 177.528 176.972 0.556 RESID 84 (E): CA 57.198 57.198 59.067 -1.869 RESID 84 (E): CB 30.113 30.113 29.565 0.548 RESID 84 (E): H 8.567 8.567 7.845 0.722 RESID 85 (L): N 122.788 122.788 117.976 4.812 RESID 85 (L): HA 4.195 4.195 4.306 -0.111 RESID 85 (L): CA 56.517 56.517 55.226 1.291 RESID 85 (L): CB 42.416 42.416 40.900 1.516 RESID 85 (L): H 8.434 8.434 8.027 0.407 RESID 86 (L): N 119.558 119.558 118.499 1.059 RESID 86 (L): HA 4.157 4.157 4.412 -0.255 RESID 86 (L): CA 56.119 56.119 56.913 -0.794 RESID 86 (L): CB 41.558 41.558 43.218 -1.660 RESID 86 (L): H 8.037 8.037 7.146 0.891 RESID 87 (E): N 121.323 121.323 117.489 3.834 RESID 87 (E): HA 3.923 3.923 4.183 -0.260 RESID 87 (E): CA 59.547 59.547 58.181 1.367 RESID 87 (E): CB 29.343 29.343 29.671 -0.327 RESID 87 (E): H 8.192 8.192 7.694 0.498 RESID 88 (A): N 119.942 119.942 121.003 -1.061 RESID 88 (A): HA 4.076 4.076 4.236 -0.160 RESID 88 (A): C 178.281 178.281 176.944 1.337 RESID 88 (A): CA 54.481 54.481 53.221 1.260 RESID 88 (A): CB 18.810 18.810 18.985 -0.175 RESID 88 (A): H 8.363 8.363 7.472 0.891 RESID 89 (F): N 111.807 111.807 116.458 -4.651 RESID 89 (F): HA 4.489 4.489 4.395 0.094 RESID 89 (F): C 176.632 176.632 175.481 1.151 RESID 89 (F): CA 58.478 58.478 57.190 1.288 RESID 89 (F): CB 38.642 38.642 40.352 -1.710 RESID 89 (F): H 7.855 7.855 7.260 0.595 RESID 90 (K): N 120.375 120.375 122.007 -1.632 RESID 90 (K): HA 3.998 3.998 4.238 -0.240 RESID 90 (K): C 178.490 178.490 177.571 0.919 RESID 90 (K): CA 59.994 59.994 58.140 1.854 RESID 90 (K): CB 31.914 31.914 32.781 -0.867 RESID 90 (K): H 7.957 7.957 7.442 0.515 RESID 91 (V): N 116.643 116.643 119.308 -2.665 RESID 91 (V): HA 3.874 3.874 3.722 0.152 RESID 91 (V): C 175.413 175.413 176.480 -1.067 RESID 91 (V): CA 63.693 63.693 64.957 -1.264 RESID 91 (V): CB 31.234 31.234 31.288 -0.054 RESID 91 (V): H 7.389 7.389 8.213 -0.824 RESID 92 (F): N 115.769 115.769 115.227 0.542 RESID 92 (F): HA 4.520 4.520 4.345 0.175 RESID 92 (F): CA 59.175 59.175 58.104 1.071 RESID 92 (F): CB 40.234 40.234 38.626 1.608 RESID 92 (F): H 7.534 7.534 7.431 0.103 RESID 93 (D): N 115.397 115.397 119.564 -4.167 RESID 93 (D): HA 4.858 4.858 4.710 0.148 RESID 93 (D): C 177.421 177.421 176.582 0.839 RESID 93 (D): CA 52.466 52.466 54.458 -1.992 RESID 93 (D): CB 38.980 38.980 40.672 -1.692 RESID 93 (D): H 7.543 7.543 8.081 -0.538 RESID 94 (K): N 125.591 125.591 124.957 0.634 RESID 94 (K): HA 4.079 4.079 4.253 -0.174 RESID 94 (K): C 177.856 177.856 177.396 0.460 RESID 94 (K): CA 57.930 57.930 56.752 1.179 RESID 94 (K): CB 32.394 32.394 32.760 -0.366 RESID 94 (K): H 7.873 7.873 8.276 -0.403 RESID 95 (N): N 112.796 112.796 116.564 -3.768 RESID 95 (N): HA 4.797 4.797 4.734 0.063 RESID 95 (N): C 176.619 176.619 175.512 1.107 RESID 95 (N): CA 51.910 51.910 52.684 -0.774 RESID 95 (N): CB 37.276 37.276 37.551 -0.275 RESID 95 (N): H 8.272 8.272 7.804 0.468 RESID 96 (G): N 109.132 109.132 108.440 0.692 RESID 96 (G): C 174.799 174.799 174.398 0.401 RESID 96 (G): CA 47.571 47.571 46.333 1.238 RESID 96 (G): H 7.654 7.654 7.727 -0.073 RESID 97 (D): N 118.796 118.796 121.649 -2.853 RESID 97 (D): HA 4.530 4.530 4.720 -0.190 RESID 97 (D): C 177.137 177.137 177.428 -0.291 RESID 97 (D): CA 53.392 53.392 53.355 0.037 RESID 97 (D): CB 40.389 40.389 41.431 -1.042 RESID 97 (D): H 8.090 8.090 8.451 -0.361 RESID 98 (G): N 112.962 112.962 108.343 4.619 RESID 98 (G): C 172.142 172.142 173.891 -1.749 RESID 98 (G): CA 45.724 45.724 45.910 -0.186 RESID 98 (G): H 10.329 10.329 8.449 1.880 RESID 99 (L): N 119.691 119.691 118.691 1.000 RESID 99 (L): HA 4.762 4.762 4.873 -0.111 RESID 99 (L): C 176.162 176.162 174.895 1.267 RESID 99 (L): CA 52.824 52.824 54.334 -1.510 RESID 99 (L): CB 44.782 44.782 45.796 -1.014 RESID 99 (L): H 8.000 8.000 8.487 -0.487 RESID 100 (I): N 127.464 127.464 117.473 9.991 RESID 100 (I): HA 4.674 4.674 4.851 -0.177 RESID 100 (I): C 175.006 175.006 174.490 0.516 RESID 100 (I): CA 60.420 60.420 59.875 0.545 RESID 100 (I): CB 37.811 37.811 41.211 -3.400 RESID 100 (I): H 9.491 9.491 8.101 1.390 RESID 101 (S): N 123.104 123.104 120.242 2.862 RESID 101 (S): HA 4.770 4.770 4.710 0.060 RESID 101 (S): C 174.847 174.847 175.874 -1.027 RESID 101 (S): CA 55.854 55.854 56.348 -0.494 RESID 101 (S): CB 65.994 65.994 65.468 0.526 RESID 101 (S): H 9.058 9.058 8.254 0.804 RESID 102 (A): N 124.316 124.316 123.534 0.782 RESID 102 (A): HA 3.616 3.616 4.476 -0.860 RESID 102 (A): C 179.388 179.388 178.735 0.653 RESID 102 (A): CA 55.724 55.724 55.347 0.377 RESID 102 (A): CB 17.315 17.315 18.714 -1.399 RESID 102 (A): H 8.587 8.587 8.978 -0.391 RESID 103 (A): N 118.346 118.346 120.104 -1.758 RESID 103 (A): HA 4.000 4.000 4.049 -0.049 RESID 103 (A): C 181.188 181.188 178.775 2.413 RESID 103 (A): CA 55.058 55.058 54.230 0.828 RESID 103 (A): CB 18.389 18.389 18.491 -0.102 RESID 103 (A): H 8.266 8.266 8.009 0.257 RESID 104 (E): N 120.568 120.568 118.160 2.408 RESID 104 (E): HA 4.056 4.056 4.285 -0.229 RESID 104 (E): C 178.762 178.762 178.488 0.274 RESID 104 (E): CA 59.968 59.968 58.514 1.454 RESID 104 (E): CB 28.911 28.911 29.798 -0.887 RESID 104 (E): H 7.928 7.928 8.059 -0.131 RESID 105 (L): N 117.903 117.903 120.914 -3.011 RESID 105 (L): HA 4.029 4.029 4.031 -0.002 RESID 105 (L): C 178.497 178.497 179.146 -0.649 RESID 105 (L): CA 58.453 58.453 58.105 0.348 RESID 105 (L): CB 43.192 43.192 42.233 0.959 RESID 105 (L): H 7.926 7.926 8.599 -0.673 RESID 106 (K): N 115.836 115.836 119.195 -3.359 RESID 106 (K): HA 3.799 3.799 4.099 -0.300 RESID 106 (K): C 179.102 179.102 178.475 0.627 RESID 106 (K): CA 60.172 60.172 59.098 1.074 RESID 106 (K): CB 32.610 32.610 32.224 0.386 RESID 106 (K): H 8.337 8.337 7.705 0.631 RESID 107 (H): N 119.620 119.620 116.505 3.115 RESID 107 (H): HA 4.254 4.254 4.543 -0.289 RESID 107 (H): C 178.167 178.167 177.359 0.808 RESID 107 (H): CA 59.928 59.928 56.826 3.102 RESID 107 (H): CB 30.584 30.584 29.420 1.164 RESID 107 (H): H 8.502 8.502 7.290 1.212 RESID 108 (V): N 118.595 118.595 121.555 -2.960 RESID 108 (V): HA 3.656 3.656 3.559 0.097 RESID 108 (V): C 178.608 178.608 176.088 2.520 RESID 108 (V): CA 66.356 66.356 65.775 0.581 RESID 108 (V): CB 32.315 32.315 31.374 0.941 RESID 108 (V): H 8.348 8.348 7.954 0.394 RESID 109 (L): N 116.755 116.755 115.635 1.120 RESID 109 (L): HA 4.144 4.144 4.049 0.095 RESID 109 (L): C 179.267 179.267 177.950 1.317 RESID 109 (L): CA 57.454 57.454 56.895 0.559 RESID 109 (L): CB 42.103 42.103 41.436 0.667 RESID 109 (L): H 8.251 8.251 7.328 0.923 RESID 110 (T): N 111.046 111.046 110.358 0.688 RESID 110 (T): HA 4.256 4.256 4.404 -0.148 RESID 110 (T): C 175.897 175.897 174.580 1.317 RESID 110 (T): CA 64.465 64.465 62.560 1.905 RESID 110 (T): CB 69.431 69.431 69.195 0.236 RESID 110 (T): H 8.085 8.085 7.911 0.174 RESID 111 (S): N 117.074 117.074 116.924 0.150 RESID 111 (S): HA 4.406 4.406 4.215 0.191 RESID 111 (S): C 175.051 175.051 175.772 -0.721 RESID 111 (S): CA 59.968 59.968 60.930 -0.962 RESID 111 (S): CB 63.391 63.391 63.820 -0.429 RESID 111 (S): H 7.681 7.681 7.676 0.005 RESID 112 (I): N 119.783 119.783 114.511 5.272 RESID 112 (I): HA 4.091 4.091 3.771 0.320 RESID 112 (I): C 177.040 177.040 175.341 1.699 RESID 112 (I): CA 62.524 62.524 61.443 1.081 RESID 112 (I): CB 38.344 38.344 34.915 3.429 RESID 112 (I): H 7.444 7.444 7.608 -0.164 RESID 113 (G): N 110.432 110.432 108.434 1.998 RESID 113 (G): C 174.442 174.442 175.566 -1.124 RESID 113 (G): CA 45.643 45.643 45.316 0.327 RESID 113 (G): H 8.148 8.148 7.538 0.610 RESID 114 (E): N 120.374 120.374 125.835 -5.461 RESID 114 (E): HA 4.266 4.266 3.959 0.307 RESID 114 (E): C 176.556 176.556 176.539 0.017 RESID 114 (E): CA 56.773 56.773 58.288 -1.515 RESID 114 (E): CB 30.290 30.290 29.631 0.659 RESID 114 (E): H 8.092 8.092 8.511 -0.419 RESID 115 (K): N 121.383 121.383 120.601 0.782 RESID 115 (K): HA 4.335 4.335 4.563 -0.228 RESID 115 (K): C 176.654 176.654 175.474 1.180 RESID 115 (K): CA 56.299 56.299 55.655 0.644 RESID 115 (K): CB 32.839 32.839 34.502 -1.663 RESID 115 (K): H 8.221 8.221 7.895 0.326 RESID 116 (L): N 123.146 123.146 123.317 -0.171 RESID 116 (L): HA 4.421 4.421 4.653 -0.232 RESID 116 (L): C 177.677 177.677 176.560 1.117 RESID 116 (L): CA 55.320 55.320 54.753 0.567 RESID 116 (L): CB 42.309 42.309 44.024 -1.715 RESID 116 (L): H 8.265 8.265 8.349 -0.084 RESID 117 (T): N 113.859 113.859 113.733 0.126 RESID 117 (T): HA 4.337 4.337 4.615 -0.278 RESID 117 (T): C 174.535 174.535 174.831 -0.296 RESID 117 (T): CA 61.824 61.824 60.411 1.413 RESID 117 (T): CB 70.096 70.096 71.276 -1.180 RESID 117 (T): H 8.182 8.182 8.114 0.068 RESID 118 (D): N 122.049 122.049 118.852 3.197 RESID 118 (D): HA 4.533 4.533 4.906 -0.373 RESID 118 (D): C 176.728 176.728 177.026 -0.298 RESID 118 (D): CA 55.218 55.218 55.229 -0.011 RESID 118 (D): CB 40.852 40.852 40.115 0.737 RESID 118 (D): H 8.367 8.367 8.675 -0.308 RESID 119 (A): N 123.432 123.432 121.349 2.083 RESID 119 (A): HA 4.219 4.219 4.178 0.041 RESID 119 (A): C 178.486 178.486 177.946 0.540 RESID 119 (A): CA 53.433 53.433 53.360 0.073 RESID 119 (A): CB 19.075 19.075 18.438 0.637 RESID 119 (A): H 8.206 8.206 7.505 0.701 RESID 120 (E): N 118.592 118.592 118.263 0.329 RESID 120 (E): HA 4.182 4.182 4.107 0.075 RESID 120 (E): C 177.133 177.133 177.583 -0.450 RESID 120 (E): CA 57.105 57.105 58.607 -1.502 RESID 120 (E): CB 30.052 30.052 29.537 0.515 RESID 120 (E): H 8.187 8.187 7.799 0.388 RESID 121 (L): N 121.427 121.427 114.872 6.555 RESID 121 (L): HA 4.204 4.204 4.647 -0.443 RESID 121 (L): C 177.710 177.710 177.765 -0.055 RESID 121 (L): CA 55.752 55.752 55.225 0.527 RESID 121 (L): CB 42.258 42.258 42.816 -0.558 RESID 121 (L): H 8.020 8.020 7.347 0.673 RESID 122 (E): N 119.850 119.850 121.033 -1.183 RESID 122 (E): HA 4.127 4.127 4.272 -0.145 RESID 122 (E): C 176.518 176.518 176.287 0.231 RESID 122 (E): CA 57.014 57.014 57.949 -0.935 RESID 122 (E): CB 30.056 30.056 29.521 0.535 RESID 122 (E): H 8.118 8.118 7.781 0.337 RESID 123 (H): N 118.817 118.817 124.307 -5.490 RESID 123 (H): CA 56.259 56.259 56.450 -0.191 RESID 123 (H): H 8.106 8.106 8.787 -0.681 N HA C CA CB H RESID 3 (N): ----- 0.083 -0.563 -0.313 -0.532 ----- RESID 4 (L): -0.332 0.051 1.046 -0.504 0.785 -0.507 RESID 5 (T): -1.042 -0.190 0.360 0.954 -0.392 0.993 RESID 6 (E): -0.252 0.107 1.108 0.224 -0.005 0.121 RESID 7 (E): -0.191 0.148 0.240 1.077 -0.131 1.185 RESID 8 (Q): 1.590 0.583 1.599 0.151 1.241 0.440 RESID 9 (I): 1.557 -0.042 0.018 1.188 0.213 0.459 RESID 10 (A): 1.317 -0.047 2.413 0.665 -0.281 0.457 RESID 11 (E): 1.116 -0.012 1.609 1.065 -0.087 0.575 RESID 12 (F): -0.613 0.245 1.048 4.130 1.576 0.047 RESID 13 (K): 4.457 -0.462 1.183 0.694 -0.582 0.952 RESID 14 (E): 1.659 -0.312 1.108 1.107 -0.611 0.022 RESID 15 (A): -3.132 -0.017 -1.180 -0.136 0.604 -0.212 RESID 16 (F): 1.417 -0.390 0.644 1.314 0.962 0.320 RESID 17 (A): -2.956 -0.191 0.290 0.354 -0.384 -0.223 RESID 18 (L): -3.298 -0.068 -0.045 -0.854 -0.078 -0.617 RESID 19 (F): 0.085 -0.153 0.412 -0.316 2.020 -0.072 RESID 20 (D): -1.671 -0.011 0.361 -3.236 -2.408 -0.575 RESID 21 (K): -2.689 -0.251 -0.137 0.479 -0.531 -0.887 RESID 22 (D): -1.620 0.065 -0.024 -1.519 -1.234 0.087 RESID 23 (N): -0.833 -0.138 0.136 0.188 1.115 -0.590 RESID 24 (N): 0.558 0.120 1.086 -0.879 -0.718 -0.706 RESID 25 (G): 6.124 ----- -0.620 0.508 ----- 1.521 RESID 26 (S): -3.553 -0.632 -0.959 0.550 -0.296 -0.419 RESID 27 (I): 7.203 0.460 1.019 -0.195 -2.245 1.919 RESID 28 (S): 6.051 -0.051 -0.369 1.568 0.697 1.112 RESID 29 (S): -4.775 0.038 -0.017 1.675 -0.801 0.799 RESID 30 (S): -1.408 0.097 1.518 -0.789 -0.650 -0.130 RESID 31 (E): 3.497 -0.029 0.928 0.510 0.149 -0.695 RESID 32 (L): 1.256 -0.156 0.260 1.211 -0.315 0.333 RESID 33 (A): -1.183 -0.082 -0.027 0.449 0.355 0.216 RESID 34 (T): 0.417 -0.091 1.065 0.177 -0.042 -0.092 RESID 35 (V): 2.537 -0.045 1.277 1.068 -0.395 0.117 RESID 36 (M): -1.817 -0.121 0.222 1.250 0.631 0.763 RESID 37 (R): 1.219 0.492 2.542 0.196 0.849 0.280 RESID 38 (S): 4.007 0.110 -1.772 1.134 -0.300 0.573 RESID 39 (L): -0.066 0.343 -1.594 -2.759 -0.316 0.075 RESID 40 (G): 2.807 ----- 0.680 0.197 ----- 0.037 RESID 41 (L): 0.058 -0.432 0.473 0.390 -0.831 -0.155 RESID 42 (S): -3.474 -0.008 ----- -0.661 -0.696 0.384 RESID 43 (P): ----- 0.161 1.550 -0.135 -0.488 ----- RESID 44 (S): 0.721 -0.069 -1.030 -0.696 0.582 0.698 RESID 45 (E): -4.564 0.013 1.145 0.653 0.085 -0.242 RESID 46 (A): -1.584 -0.054 0.013 0.309 0.253 0.058 RESID 47 (E): -0.519 0.002 1.266 -0.143 0.561 0.103 RESID 48 (V): 0.382 -0.260 -0.646 1.748 0.601 -0.517 RESID 49 (N): -0.254 -0.111 -0.343 0.308 0.372 0.026 RESID 50 (D): -0.715 -0.010 0.542 0.540 -0.693 0.740 RESID 51 (L): 1.335 0.041 -0.457 0.612 -0.105 -0.277 RESID 52 (M): 1.085 0.022 -0.374 1.062 -0.680 -0.189 RESID 53 (N): -3.001 0.086 -0.009 -0.669 -0.306 0.228 RESID 54 (E): -1.031 0.141 -0.725 -0.804 0.202 0.075 RESID 55 (I): 0.896 0.173 -0.417 -1.631 2.080 -0.353 RESID 56 (D): -1.546 -0.341 -0.261 -0.247 -0.321 0.531 RESID 57 (V): 3.594 0.010 0.937 -0.087 0.570 -0.416 RESID 58 (D): -1.623 -0.066 0.917 0.075 -1.470 0.190 RESID 59 (G): -0.940 ----- -0.307 1.639 ----- -0.564 RESID 60 (N): 0.248 -0.105 0.666 -0.019 -2.010 -0.492 RESID 61 (H): 0.144 -0.368 -0.452 -0.865 -0.898 1.585 RESID 62 (Q): -2.348 -0.304 0.171 -0.429 -1.394 -1.338 RESID 63 (I): 0.075 0.226 0.944 1.977 0.303 1.022 RESID 64 (E): 2.678 0.218 0.464 2.880 -1.035 -0.148 RESID 65 (F): 0.816 -0.482 -0.257 0.168 -1.295 0.359 RESID 66 (S): -1.184 -0.656 0.520 -0.434 -1.476 0.388 RESID 67 (E): -0.029 0.094 -0.075 -1.349 -0.302 -1.126 RESID 68 (F): 3.707 -0.189 -1.001 -0.212 1.059 -0.446 RESID 69 (L): 2.363 -0.501 0.867 0.660 -0.334 1.052 RESID 70 (A): -2.094 -0.031 0.580 0.104 -0.113 -0.125 RESID 71 (L): 3.154 0.424 -0.035 0.853 0.407 -0.403 RESID 72 (M): -0.392 -0.118 ----- -2.376 -2.332 0.142 RESID 73 (S): ----- -0.053 -0.600 -0.173 1.020 0.015 RESID 74 (R): 2.958 -0.168 0.725 -0.198 -1.170 -0.263 RESID 75 (Q): 2.964 ----- ----- ----- -2.960 0.901 RESID 77 (K): ----- -0.142 0.118 1.149 0.441 ----- RESID 78 (S): -1.303 0.291 0.294 -0.720 1.397 -0.726 RESID 79 (N): 4.191 0.337 0.867 -0.334 0.533 0.175 RESID 80 (D): 0.494 0.119 -0.170 -0.386 -0.502 0.253 RESID 81 (S): -3.055 0.085 0.002 -1.917 0.139 -0.170 RESID 82 (E): 0.924 0.190 0.894 0.566 0.614 0.645 RESID 83 (Q): -3.998 -0.127 0.027 0.672 -0.440 -0.034 RESID 84 (E): 1.240 0.207 0.556 -1.869 0.548 0.722 RESID 85 (L): 4.812 -0.111 ----- 1.291 1.516 0.407 RESID 86 (L): 1.059 -0.255 ----- -0.794 -1.660 0.891 RESID 87 (E): 3.834 -0.260 ----- 1.367 -0.327 0.498 RESID 88 (A): -1.061 -0.160 1.337 1.260 -0.175 0.891 RESID 89 (F): -4.651 0.094 1.151 1.288 -1.710 0.595 RESID 90 (K): -1.632 -0.240 0.919 1.854 -0.867 0.515 RESID 91 (V): -2.665 0.152 -1.067 -1.264 -0.054 -0.824 RESID 92 (F): 0.542 0.175 ----- 1.071 1.608 0.103 RESID 93 (D): -4.167 0.148 0.839 -1.992 -1.692 -0.538 RESID 94 (K): 0.634 -0.174 0.460 1.179 -0.366 -0.403 RESID 95 (N): -3.768 0.063 1.107 -0.774 -0.275 0.468 RESID 96 (G): 0.692 ----- 0.401 1.238 ----- -0.073 RESID 97 (D): -2.853 -0.190 -0.291 0.037 -1.042 -0.361 RESID 98 (G): 4.619 ----- -1.749 -0.186 ----- 1.880 RESID 99 (L): 1.000 -0.111 1.267 -1.510 -1.014 -0.487 RESID 100 (I): 9.991 -0.177 0.516 0.545 -3.400 1.390 RESID 101 (S): 2.862 0.060 -1.027 -0.494 0.526 0.804 RESID 102 (A): 0.782 -0.860 0.653 0.377 -1.399 -0.391 RESID 103 (A): -1.758 -0.049 2.413 0.828 -0.102 0.257 RESID 104 (E): 2.408 -0.229 0.274 1.454 -0.887 -0.131 RESID 105 (L): -3.011 -0.002 -0.649 0.348 0.959 -0.673 RESID 106 (K): -3.359 -0.300 0.627 1.074 0.386 0.631 RESID 107 (H): 3.115 -0.289 0.808 3.102 1.164 1.212 RESID 108 (V): -2.960 0.097 2.520 0.581 0.941 0.394 RESID 109 (L): 1.120 0.095 1.317 0.559 0.667 0.923 RESID 110 (T): 0.688 -0.148 1.317 1.905 0.236 0.174 RESID 111 (S): 0.150 0.191 -0.721 -0.962 -0.429 0.005 RESID 112 (I): 5.272 0.320 1.699 1.081 3.429 -0.164 RESID 113 (G): 1.998 ----- -1.124 0.327 ----- 0.610 RESID 114 (E): -5.461 0.307 0.017 -1.515 0.659 -0.419 RESID 115 (K): 0.782 -0.228 1.180 0.644 -1.663 0.326 RESID 116 (L): -0.171 -0.232 1.117 0.567 -1.715 -0.084 RESID 117 (T): 0.126 -0.278 -0.296 1.413 -1.180 0.068 RESID 118 (D): 3.197 -0.373 -0.298 -0.011 0.737 -0.308 RESID 119 (A): 2.083 0.041 0.540 0.073 0.637 0.701 RESID 120 (E): 0.329 0.075 -0.450 -1.502 0.515 0.388 RESID 121 (L): 6.555 -0.443 -0.055 0.527 -0.558 0.673 RESID 122 (E): -1.183 -0.145 0.231 -0.935 0.535 0.337 RESID 123 (H): -5.490 ----- ----- -0.191 ----- -0.681 DATA CS_STAT_INFO N RMS: 2.814 ppm Count: 116 Average Difference: -0.278 +/- 2.812 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 125 Average Difference: 0.018 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.938 ppm Count: 112 Average Difference: -0.350 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 120 Average Difference: -0.218 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 114 Average Difference: 0.156 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 117 Average Difference: -0.167 +/- 0.615 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.513 -0.006 RESID 2 (S): CA 58.342 58.342 58.588 -0.246 RESID 2 (S): CB 63.883 63.883 63.817 0.066 RESID 3 (N): HA 4.764 4.764 4.705 0.059 RESID 3 (N): C 174.784 174.784 175.163 -0.379 RESID 3 (N): CA 53.125 53.125 52.601 0.524 RESID 3 (N): CB 38.893 38.893 38.837 0.056 RESID 4 (L): N 121.466 121.466 122.912 -1.446 RESID 4 (L): HA 4.700 4.700 4.176 0.524 RESID 4 (L): C 177.665 177.665 177.929 -0.264 RESID 4 (L): CA 54.512 54.512 55.847 -1.335 RESID 4 (L): CB 43.639 43.639 42.472 1.167 RESID 4 (L): H 8.097 8.097 8.533 -0.436 RESID 5 (T): N 112.990 112.990 109.879 3.111 RESID 5 (T): HA 4.481 4.481 4.541 -0.060 RESID 5 (T): C 175.474 175.474 175.484 -0.010 RESID 5 (T): CA 60.528 60.528 60.088 0.440 RESID 5 (T): CB 71.244 71.244 71.520 -0.276 RESID 5 (T): H 8.778 8.778 8.049 0.729 RESID 6 (E): N 120.343 120.343 122.309 -1.966 RESID 6 (E): HA 4.002 4.002 3.998 0.004 RESID 6 (E): C 179.568 179.568 178.214 1.354 RESID 6 (E): CA 60.176 60.176 59.367 0.809 RESID 6 (E): CB 29.225 29.225 28.982 0.243 RESID 6 (E): H 9.078 9.078 9.065 0.013 RESID 7 (E): N 119.544 119.544 120.359 -0.815 RESID 7 (E): HA 4.111 4.111 4.050 0.061 RESID 7 (E): C 179.170 179.170 178.795 0.375 RESID 7 (E): CA 60.037 60.037 58.918 1.119 RESID 7 (E): CB 29.117 29.117 29.539 -0.422 RESID 7 (E): H 8.820 8.820 7.573 1.247 RESID 8 (Q): N 119.824 119.824 118.963 0.861 RESID 8 (Q): HA 4.164 4.164 3.880 0.284 RESID 8 (Q): C 179.652 179.652 178.851 0.801 RESID 8 (Q): CA 58.752 58.752 58.951 -0.199 RESID 8 (Q): CB 29.739 29.739 28.792 0.947 RESID 8 (Q): H 7.812 7.812 7.589 0.223 RESID 9 (I): N 120.978 120.978 119.706 1.272 RESID 9 (I): HA 3.852 3.852 3.848 0.004 RESID 9 (I): C 177.899 177.899 177.933 -0.034 RESID 9 (I): CA 66.576 66.576 65.350 1.226 RESID 9 (I): CB 37.989 37.989 37.785 0.204 RESID 9 (I): H 8.634 8.634 8.672 -0.038 RESID 10 (A): N 121.528 121.528 121.488 0.040 RESID 10 (A): HA 4.106 4.106 4.059 0.047 RESID 10 (A): C 180.886 180.886 179.382 1.504 RESID 10 (A): CA 55.418 55.418 55.137 0.281 RESID 10 (A): CB 17.775 17.775 17.951 -0.176 RESID 10 (A): H 8.142 8.142 7.958 0.184 RESID 11 (E): N 118.807 118.807 117.755 1.052 RESID 11 (E): HA 4.214 4.214 4.159 0.055 RESID 11 (E): C 180.292 180.292 179.173 1.119 RESID 11 (E): CA 59.364 59.364 58.483 0.881 RESID 11 (E): CB 29.788 29.788 29.758 0.030 RESID 11 (E): H 7.810 7.810 7.663 0.147 RESID 12 (F): N 118.671 118.671 119.906 -1.235 RESID 12 (F): HA 4.647 4.647 4.404 0.243 RESID 12 (F): C 179.032 179.032 178.026 1.006 RESID 12 (F): CA 63.160 63.160 60.407 2.753 RESID 12 (F): CB 39.015 39.015 38.095 0.920 RESID 12 (F): H 8.432 8.432 8.156 0.276 RESID 13 (K): N 123.536 123.536 119.856 3.680 RESID 13 (K): HA 3.840 3.840 3.618 0.222 RESID 13 (K): C 179.114 179.114 179.026 0.088 RESID 13 (K): CA 60.088 60.088 59.973 0.115 RESID 13 (K): CB 31.652 31.652 32.059 -0.407 RESID 13 (K): H 8.981 8.981 8.580 0.401 RESID 14 (E): N 119.691 119.691 119.048 0.643 RESID 14 (E): HA 4.097 4.097 4.299 -0.202 RESID 14 (E): C 179.285 179.285 178.470 0.815 RESID 14 (E): CA 59.245 59.245 58.479 0.766 RESID 14 (E): CB 29.641 29.641 29.771 -0.130 RESID 14 (E): H 7.737 7.737 8.001 -0.264 RESID 15 (A): N 120.127 120.127 122.788 -2.661 RESID 15 (A): HA 4.167 4.167 4.141 0.026 RESID 15 (A): C 178.607 178.607 179.613 -1.006 RESID 15 (A): CA 55.059 55.059 55.079 -0.020 RESID 15 (A): CB 19.131 19.131 18.472 0.659 RESID 15 (A): H 7.747 7.747 7.778 -0.031 RESID 16 (F): N 119.058 119.058 118.310 0.748 RESID 16 (F): HA 3.307 3.307 3.956 -0.649 RESID 16 (F): C 177.236 177.236 176.551 0.685 RESID 16 (F): CA 61.705 61.705 59.770 1.935 RESID 16 (F): CB 39.752 39.752 39.177 0.575 RESID 16 (F): H 8.908 8.908 8.192 0.716 RESID 17 (A): N 119.352 119.352 121.756 -2.404 RESID 17 (A): HA 4.123 4.123 4.136 -0.013 RESID 17 (A): C 178.680 178.680 178.750 -0.070 RESID 17 (A): CA 54.539 54.539 54.427 0.112 RESID 17 (A): CB 18.215 18.215 18.467 -0.252 RESID 17 (A): H 7.877 7.877 7.572 0.305 RESID 18 (L): N 115.281 115.281 117.287 -2.006 RESID 18 (L): HA 4.055 4.055 4.183 -0.128 RESID 18 (L): C 178.393 178.393 177.856 0.537 RESID 18 (L): CA 56.642 56.642 57.332 -0.690 RESID 18 (L): CB 41.743 41.743 42.142 -0.399 RESID 18 (L): H 7.369 7.369 8.178 -0.809 RESID 19 (F): N 115.719 115.719 114.245 1.474 RESID 19 (F): HA 4.209 4.209 4.393 -0.184 RESID 19 (F): C 176.704 176.704 175.808 0.896 RESID 19 (F): CA 59.233 59.233 58.766 0.467 RESID 19 (F): CB 41.670 41.670 39.619 2.051 RESID 19 (F): H 7.468 7.468 7.888 -0.420 RESID 20 (D): N 117.209 117.209 119.838 -2.629 RESID 20 (D): HA 4.461 4.461 4.764 -0.303 RESID 20 (D): C 176.557 176.557 175.957 0.600 RESID 20 (D): CA 52.245 52.245 53.996 -1.751 RESID 20 (D): CB 39.147 39.147 42.465 -3.317 RESID 20 (D): H 7.488 7.488 7.888 -0.400 RESID 21 (K): N 124.086 124.086 125.266 -1.180 RESID 21 (K): HA 3.998 3.998 4.242 -0.244 RESID 21 (K): C 177.844 177.844 177.915 -0.071 RESID 21 (K): CA 58.308 58.308 58.012 0.296 RESID 21 (K): CB 32.452 32.452 32.906 -0.454 RESID 21 (K): H 7.376 7.376 8.494 -1.118 RESID 22 (D): N 114.097 114.097 115.686 -1.589 RESID 22 (D): HA 4.604 4.604 4.566 0.038 RESID 22 (D): C 176.349 176.349 176.244 0.105 RESID 22 (D): CA 52.703 52.703 53.468 -0.765 RESID 22 (D): CB 39.355 39.355 40.589 -1.234 RESID 22 (D): H 8.113 8.113 8.043 0.070 RESID 23 (N): N 115.562 115.562 117.644 -2.082 RESID 23 (N): HA 4.395 4.395 4.468 -0.073 RESID 23 (N): C 174.864 174.864 174.812 0.052 RESID 23 (N): CA 54.400 54.400 53.626 0.774 RESID 23 (N): CB 37.924 37.924 37.800 0.124 RESID 23 (N): H 8.048 8.048 8.546 -0.498 RESID 24 (N): N 117.615 117.615 118.014 -0.399 RESID 24 (N): HA 4.835 4.835 4.722 0.113 RESID 24 (N): C 177.445 177.445 176.247 1.198 RESID 24 (N): CA 52.415 52.415 53.263 -0.848 RESID 24 (N): CB 38.481 38.481 39.577 -1.096 RESID 24 (N): H 8.517 8.517 9.000 -0.483 RESID 25 (G): N 114.308 114.308 107.627 6.681 RESID 25 (G): C 173.105 173.105 173.292 -0.187 RESID 25 (G): CA 45.480 45.480 44.805 0.675 RESID 25 (G): H 10.729 10.729 8.763 1.966 RESID 26 (S): N 113.267 113.267 117.227 -3.960 RESID 26 (S): HA 5.330 5.330 5.566 -0.236 RESID 26 (S): C 172.610 172.610 174.109 -1.499 RESID 26 (S): CA 57.375 57.375 57.591 -0.216 RESID 26 (S): CB 66.504 66.504 65.439 1.065 RESID 26 (S): H 7.773 7.773 7.529 0.244 RESID 27 (I): N 127.124 127.124 125.347 1.777 RESID 27 (I): HA 4.888 4.888 4.476 0.412 RESID 27 (I): C 175.876 175.876 175.553 0.323 RESID 27 (I): CA 60.036 60.036 60.677 -0.641 RESID 27 (I): CB 38.896 38.896 40.103 -1.207 RESID 27 (I): H 9.848 9.848 8.583 1.265 RESID 28 (S): N 124.825 124.825 118.793 6.032 RESID 28 (S): HA 4.771 4.771 5.321 -0.550 RESID 28 (S): C 175.395 175.395 175.862 -0.467 RESID 28 (S): CA 56.680 56.680 55.928 0.752 RESID 28 (S): CB 66.154 66.154 66.818 -0.664 RESID 28 (S): H 9.347 9.347 8.110 1.237 RESID 29 (S): N 116.882 116.882 118.486 -1.604 RESID 29 (S): HA 4.144 4.144 4.068 0.076 RESID 29 (S): C 176.516 176.516 176.102 0.414 RESID 29 (S): CA 62.634 62.634 62.503 0.131 RESID 29 (S): CB 62.227 62.227 62.679 -0.452 RESID 29 (S): H 9.604 9.604 9.089 0.515 RESID 30 (S): N 116.141 116.141 119.491 -3.350 RESID 30 (S): HA 4.327 4.327 4.103 0.224 RESID 30 (S): C 177.965 177.965 176.609 1.356 RESID 30 (S): CA 61.341 61.341 61.753 -0.412 RESID 30 (S): CB 62.429 62.429 62.918 -0.489 RESID 30 (S): H 8.184 8.184 8.384 -0.200 RESID 31 (E): N 124.933 124.933 121.663 3.270 RESID 31 (E): HA 4.091 4.091 4.062 0.029 RESID 31 (E): C 179.355 179.355 178.973 0.382 RESID 31 (E): CA 59.442 59.442 58.581 0.861 RESID 31 (E): CB 29.335 29.335 29.358 -0.023 RESID 31 (E): H 7.973 7.973 7.678 0.295 RESID 32 (L): N 120.778 120.778 121.292 -0.514 RESID 32 (L): HA 4.167 4.167 4.206 -0.039 RESID 32 (L): C 178.364 178.364 178.578 -0.214 RESID 32 (L): CA 58.347 58.347 57.487 0.860 RESID 32 (L): CB 42.111 42.111 42.131 -0.020 RESID 32 (L): H 8.616 8.616 8.378 0.238 RESID 33 (A): N 120.423 120.423 121.130 -0.707 RESID 33 (A): HA 3.876 3.876 3.917 -0.041 RESID 33 (A): C 179.394 179.394 179.140 0.254 RESID 33 (A): CA 55.788 55.788 54.964 0.824 RESID 33 (A): CB 18.518 18.518 17.795 0.723 RESID 33 (A): H 8.688 8.688 8.641 0.047 RESID 34 (T): N 114.299 114.299 114.212 0.087 RESID 34 (T): HA 3.902 3.902 4.001 -0.099 RESID 34 (T): C 177.161 177.161 176.512 0.649 RESID 34 (T): CA 67.173 67.173 66.519 0.654 RESID 34 (T): CB 68.712 68.712 68.715 -0.003 RESID 34 (T): H 8.219 8.219 7.619 0.600 RESID 35 (V): N 122.638 122.638 119.904 2.734 RESID 35 (V): HA 3.584 3.584 3.524 0.060 RESID 35 (V): C 178.403 178.403 177.576 0.827 RESID 35 (V): CA 66.884 66.884 66.246 0.639 RESID 35 (V): CB 31.361 31.361 30.998 0.363 RESID 35 (V): H 7.791 7.791 8.275 -0.484 RESID 36 (M): N 117.307 117.307 119.034 -1.727 RESID 36 (M): HA 3.906 3.906 4.079 -0.173 RESID 36 (M): C 178.456 178.456 178.294 0.162 RESID 36 (M): CA 59.787 59.787 58.609 1.178 RESID 36 (M): CB 32.548 32.548 31.707 0.841 RESID 36 (M): H 8.308 8.308 7.408 0.900 RESID 37 (R): N 118.384 118.384 117.363 1.021 RESID 37 (R): HA 4.757 4.757 4.143 0.614 RESID 37 (R): C 181.371 181.371 179.013 2.358 RESID 37 (R): CA 58.887 58.887 58.759 0.128 RESID 37 (R): CB 30.098 30.098 29.235 0.863 RESID 37 (R): H 8.634 8.634 8.362 0.272 RESID 38 (S): N 118.916 118.916 113.886 5.030 RESID 38 (S): HA 4.339 4.339 4.234 0.105 RESID 38 (S): C 174.705 174.705 175.956 -1.251 RESID 38 (S): CA 61.793 61.793 60.556 1.237 RESID 38 (S): CB 62.713 62.713 63.159 -0.446 RESID 38 (S): H 8.226 8.226 7.495 0.731 RESID 39 (L): N 119.948 119.948 120.191 -0.243 RESID 39 (L): HA 4.296 4.296 4.094 0.202 RESID 39 (L): C 176.723 176.723 177.698 -0.975 RESID 39 (L): CA 54.560 54.560 57.047 -2.487 RESID 39 (L): CB 41.989 41.989 42.740 -0.751 RESID 39 (L): H 7.331 7.331 7.504 -0.173 RESID 40 (G): N 105.997 105.997 103.312 2.685 RESID 40 (G): C 174.405 174.405 172.532 1.873 RESID 40 (G): CA 45.188 45.188 45.005 0.183 RESID 40 (G): H 7.889 7.889 7.958 -0.069 RESID 41 (L): N 120.071 120.071 116.929 3.142 RESID 41 (L): HA 4.486 4.486 4.857 -0.371 RESID 41 (L): C 175.829 175.829 173.735 2.094 RESID 41 (L): CA 54.187 54.187 54.735 -0.548 RESID 41 (L): CB 42.573 42.573 44.514 -1.941 RESID 41 (L): H 7.592 7.592 7.664 -0.072 RESID 42 (S): N 112.869 112.869 114.447 -1.578 RESID 42 (S): HA 4.797 4.797 4.894 -0.096 RESID 42 (S): CA 54.960 54.960 55.530 -0.570 RESID 42 (S): CB 63.177 63.177 64.427 -1.250 RESID 42 (S): H 8.761 8.761 8.223 0.538 RESID 43 (P): HA 4.708 4.708 4.676 0.032 RESID 43 (P): C 177.533 177.533 176.643 0.890 RESID 43 (P): CA 62.175 62.175 62.278 -0.103 RESID 43 (P): CB 31.874 31.874 32.546 -0.672 RESID 44 (S): N 119.089 119.089 117.960 1.129 RESID 44 (S): HA 4.574 4.574 4.408 0.166 RESID 44 (S): C 174.803 174.803 176.087 -1.284 RESID 44 (S): CA 56.786 56.786 58.086 -1.300 RESID 44 (S): CB 65.387 65.387 64.553 0.834 RESID 44 (S): H 9.014 9.014 8.499 0.515 RESID 45 (E): N 121.343 121.343 123.105 -1.762 RESID 45 (E): HA 3.944 3.944 3.962 -0.018 RESID 45 (E): C 178.978 178.978 178.141 0.837 RESID 45 (E): CA 60.106 60.106 59.634 0.472 RESID 45 (E): CB 29.303 29.303 29.155 0.148 RESID 45 (E): H 8.925 8.925 8.976 -0.051 RESID 46 (A): N 120.822 120.822 120.412 0.410 RESID 46 (A): HA 4.146 4.146 4.156 -0.010 RESID 46 (A): C 179.782 179.782 179.820 -0.038 RESID 46 (A): CA 55.086 55.086 54.574 0.512 RESID 46 (A): CB 18.256 18.256 17.889 0.367 RESID 46 (A): H 8.339 8.339 8.485 -0.146 RESID 47 (E): N 118.432 118.432 118.750 -0.318 RESID 47 (E): HA 4.074 4.074 4.184 -0.110 RESID 47 (E): C 180.222 180.222 178.615 1.607 RESID 47 (E): CA 59.209 59.209 58.559 0.650 RESID 47 (E): CB 29.885 29.885 29.826 0.059 RESID 47 (E): H 7.759 7.759 8.101 -0.342 RESID 48 (V): N 120.023 120.023 121.014 -0.991 RESID 48 (V): HA 3.498 3.498 3.703 -0.204 RESID 48 (V): C 177.380 177.380 177.453 -0.073 RESID 48 (V): CA 67.258 67.258 66.577 0.681 RESID 48 (V): CB 31.361 31.361 31.715 -0.354 RESID 48 (V): H 8.174 8.174 8.352 -0.178 RESID 49 (N): N 118.475 118.475 117.941 0.534 RESID 49 (N): HA 4.405 4.405 4.310 0.095 RESID 49 (N): C 177.352 177.352 176.599 0.753 RESID 49 (N): CA 56.710 56.710 57.032 -0.322 RESID 49 (N): CB 38.270 38.270 38.127 0.143 RESID 49 (N): H 8.208 8.208 8.501 -0.293 RESID 50 (D): N 120.147 120.147 120.369 -0.222 RESID 50 (D): HA 4.482 4.482 4.429 0.053 RESID 50 (D): C 178.973 178.973 179.034 -0.061 RESID 50 (D): CA 57.440 57.440 56.986 0.454 RESID 50 (D): CB 40.180 40.180 40.959 -0.779 RESID 50 (D): H 8.400 8.400 7.540 0.860 RESID 51 (L): N 121.706 121.706 119.425 2.281 RESID 51 (L): HA 4.108 4.108 4.135 -0.027 RESID 51 (L): C 178.796 178.796 178.877 -0.081 RESID 51 (L): CA 58.132 58.132 57.075 1.057 RESID 51 (L): CB 41.890 41.890 41.769 0.121 RESID 51 (L): H 7.830 7.830 7.454 0.376 RESID 52 (M): N 117.267 117.267 114.578 2.689 RESID 52 (M): HA 4.145 4.145 4.429 -0.284 RESID 52 (M): C 178.260 178.260 177.266 0.994 RESID 52 (M): CA 57.418 57.418 56.231 1.187 RESID 52 (M): CB 30.089 30.089 31.904 -1.815 RESID 52 (M): H 8.601 8.601 8.413 0.188 RESID 53 (N): N 115.368 115.368 118.198 -2.830 RESID 53 (N): HA 4.573 4.573 4.519 0.054 RESID 53 (N): C 176.890 176.890 176.250 0.640 RESID 53 (N): CA 55.332 55.332 55.970 -0.638 RESID 53 (N): CB 38.154 38.154 39.016 -0.862 RESID 53 (N): H 8.239 8.239 7.905 0.334 RESID 54 (E): N 117.437 117.437 117.048 0.389 RESID 54 (E): HA 4.250 4.250 4.197 0.053 RESID 54 (E): C 177.019 177.019 177.597 -0.578 RESID 54 (E): CA 57.687 57.687 58.431 -0.744 RESID 54 (E): CB 30.093 30.093 29.739 0.354 RESID 54 (E): H 7.625 7.625 7.565 0.060 RESID 55 (I): N 117.098 117.098 117.870 -0.772 RESID 55 (I): HA 3.901 3.901 4.070 -0.169 RESID 55 (I): C 176.027 176.027 175.383 0.644 RESID 55 (I): CA 62.637 62.637 62.007 0.630 RESID 55 (I): CB 40.036 40.036 38.594 1.442 RESID 55 (I): H 7.496 7.496 7.381 0.115 RESID 56 (D): N 118.367 118.367 120.674 -2.307 RESID 56 (D): HA 4.417 4.417 4.667 -0.250 RESID 56 (D): C 175.761 175.761 176.261 -0.500 RESID 56 (D): CA 54.407 54.407 54.798 -0.391 RESID 56 (D): CB 41.233 41.233 41.376 -0.143 RESID 56 (D): H 8.329 8.329 7.717 0.612 RESID 57 (V): N 126.262 126.262 123.654 2.608 RESID 57 (V): HA 4.006 4.006 3.990 0.016 RESID 57 (V): C 177.253 177.253 176.733 0.520 RESID 57 (V): CA 64.225 64.225 64.211 0.014 RESID 57 (V): CB 33.186 33.186 32.523 0.663 RESID 57 (V): H 8.116 8.116 8.215 -0.099 RESID 58 (D): N 116.896 116.896 118.702 -1.806 RESID 58 (D): HA 4.572 4.572 4.640 -0.068 RESID 58 (D): C 177.670 177.670 176.915 0.755 RESID 58 (D): CA 53.805 53.805 53.768 0.037 RESID 58 (D): CB 39.993 39.993 41.147 -1.154 RESID 58 (D): H 8.356 8.356 8.227 0.129 RESID 59 (G): N 107.989 107.989 108.613 -0.624 RESID 59 (G): C 174.661 174.661 175.120 -0.459 RESID 59 (G): CA 47.079 47.079 45.477 1.602 RESID 59 (G): H 7.622 7.622 8.239 -0.617 RESID 60 (N): N 118.703 118.703 118.708 -0.005 RESID 60 (N): HA 4.542 4.542 4.373 0.169 RESID 60 (N): C 175.787 175.787 174.767 1.020 RESID 60 (N): CA 52.283 52.283 52.700 -0.417 RESID 60 (N): CB 37.184 37.184 38.974 -1.790 RESID 60 (N): H 8.096 8.096 8.756 -0.660 RESID 61 (H): N 117.475 117.475 111.623 5.852 RESID 61 (H): HA 3.868 3.868 4.339 -0.471 RESID 61 (H): C 172.407 172.407 173.439 -1.032 RESID 61 (H): CA 56.428 56.428 56.932 -0.504 RESID 61 (H): CB 26.973 26.973 26.162 0.811 RESID 61 (H): H 9.998 9.998 8.973 1.025 RESID 62 (Q): N 112.629 112.629 116.018 -3.389 RESID 62 (Q): HA 4.809 4.809 5.536 -0.727 RESID 62 (Q): C 174.654 174.654 174.884 -0.230 RESID 62 (Q): CA 53.808 53.808 54.469 -0.661 RESID 62 (Q): CB 32.125 32.125 33.327 -1.202 RESID 62 (Q): H 7.541 7.541 8.973 -1.432 RESID 63 (I): N 123.800 123.800 125.125 -1.325 RESID 63 (I): HA 5.046 5.046 4.529 0.517 RESID 63 (I): C 176.626 176.626 176.172 0.454 RESID 63 (I): CA 59.893 59.893 58.264 1.629 RESID 63 (I): CB 39.180 39.180 37.553 1.627 RESID 63 (I): H 9.312 9.312 8.752 0.560 RESID 64 (E): N 128.941 128.941 127.250 1.691 RESID 64 (E): HA 4.976 4.976 4.859 0.117 RESID 64 (E): C 178.001 178.001 177.411 0.590 RESID 64 (E): CA 57.720 57.720 55.576 2.144 RESID 64 (E): CB 31.228 31.228 32.050 -0.822 RESID 64 (E): H 8.846 8.846 8.186 0.660 RESID 65 (F): N 124.119 124.119 121.418 2.701 RESID 65 (F): HA 3.526 3.526 4.432 -0.906 RESID 65 (F): C 176.981 176.981 176.551 0.430 RESID 65 (F): CA 62.264 62.264 60.172 2.092 RESID 65 (F): CB 37.824 37.824 38.717 -0.893 RESID 65 (F): H 9.488 9.488 8.937 0.551 RESID 66 (S): N 112.445 112.445 114.039 -1.594 RESID 66 (S): HA 3.667 3.667 4.246 -0.579 RESID 66 (S): C 177.385 177.385 176.139 1.246 RESID 66 (S): CA 61.503 61.503 61.002 0.501 RESID 66 (S): CB 61.285 61.285 63.019 -1.734 RESID 66 (S): H 8.972 8.972 8.176 0.796 RESID 67 (E): N 122.775 122.775 123.090 -0.315 RESID 67 (E): HA 4.120 4.120 4.041 0.079 RESID 67 (E): C 178.567 178.567 178.372 0.195 RESID 67 (E): CA 57.843 57.843 59.086 -1.243 RESID 67 (E): CB 29.249 29.249 29.434 -0.185 RESID 67 (E): H 6.799 6.799 8.170 -1.371 RESID 68 (F): N 123.231 123.231 119.685 3.546 RESID 68 (F): HA 3.831 3.831 4.146 -0.315 RESID 68 (F): C 175.936 175.936 176.943 -1.007 RESID 68 (F): CA 61.116 61.116 61.564 -0.448 RESID 68 (F): CB 40.215 40.215 39.421 0.794 RESID 68 (F): H 8.176 8.176 8.835 -0.659 RESID 69 (L): N 118.554 118.554 117.540 1.014 RESID 69 (L): HA 3.166 3.166 3.721 -0.555 RESID 69 (L): C 179.074 179.074 177.288 1.786 RESID 69 (L): CA 57.132 57.132 55.330 1.802 RESID 69 (L): CB 41.266 41.266 40.869 0.397 RESID 69 (L): H 8.626 8.626 7.816 0.810 RESID 70 (A): N 120.878 120.878 122.746 -1.868 RESID 70 (A): HA 3.885 3.885 4.005 -0.120 RESID 70 (A): C 179.914 179.914 179.507 0.407 RESID 70 (A): CA 54.970 54.970 54.865 0.104 RESID 70 (A): CB 17.777 17.777 18.549 -0.772 RESID 70 (A): H 7.322 7.322 7.683 -0.361 RESID 71 (L): N 118.871 118.871 114.253 4.618 RESID 71 (L): HA 3.928 3.928 3.905 0.023 RESID 71 (L): C 178.009 178.009 178.362 -0.353 RESID 71 (L): CA 57.744 57.744 57.283 0.461 RESID 71 (L): CB 41.412 41.412 41.261 0.151 RESID 71 (L): H 7.219 7.219 7.095 0.124 RESID 72 (M): N 113.480 113.480 115.368 -1.888 RESID 72 (M): HA 4.165 4.165 4.210 -0.045 RESID 72 (M): CA 55.413 55.413 57.307 -1.894 RESID 72 (M): CB 31.199 31.199 32.618 -1.419 RESID 72 (M): H 7.486 7.486 7.091 0.395 RESID 73 (S): HA 4.337 4.337 4.589 -0.252 RESID 73 (S): C 174.241 174.241 175.771 -1.530 RESID 73 (S): CA 59.132 59.132 58.415 0.717 RESID 73 (S): CB 63.649 63.649 64.148 -0.499 RESID 73 (S): H 7.699 7.699 7.658 0.041 RESID 74 (R): N 121.213 121.213 121.366 -0.153 RESID 74 (R): HA 4.211 4.211 4.002 0.209 RESID 74 (R): C 175.638 175.638 177.158 -1.520 RESID 74 (R): CA 56.850 56.850 58.346 -1.496 RESID 74 (R): CB 30.672 30.672 29.888 0.784 RESID 74 (R): H 7.400 7.400 7.780 -0.380 RESID 75 (Q): N 118.914 118.914 117.863 1.051 RESID 75 (Q): CB 29.315 29.315 28.750 0.565 RESID 75 (Q): H 8.090 8.090 7.931 0.159 RESID 77 (K): HA 4.387 4.387 4.481 -0.094 RESID 77 (K): C 176.410 176.410 174.940 1.470 RESID 77 (K): CA 56.042 56.042 55.955 0.087 RESID 77 (K): CB 33.157 33.157 35.345 -2.188 RESID 78 (S): N 116.257 116.257 120.598 -4.341 RESID 78 (S): HA 4.422 4.422 4.499 -0.077 RESID 78 (S): C 174.436 174.436 173.493 0.943 RESID 78 (S): CA 58.366 58.366 58.353 0.013 RESID 78 (S): CB 63.855 63.855 62.711 1.144 RESID 78 (S): H 8.332 8.332 8.744 -0.412 RESID 79 (N): N 120.267 120.267 123.166 -2.899 RESID 79 (N): HA 4.727 4.727 4.683 0.044 RESID 79 (N): C 174.966 174.966 173.111 1.855 RESID 79 (N): CA 53.467 53.467 53.221 0.246 RESID 79 (N): CB 38.869 38.869 41.120 -2.251 RESID 79 (N): H 8.548 8.548 7.894 0.654 RESID 80 (D): N 119.659 119.659 122.773 -3.114 RESID 80 (D): HA 4.617 4.617 4.474 0.143 RESID 80 (D): C 176.412 176.412 175.480 0.932 RESID 80 (D): CA 54.710 54.710 55.432 -0.722 RESID 80 (D): CB 41.223 41.223 41.006 0.217 RESID 80 (D): H 8.325 8.325 8.649 -0.324 RESID 81 (S): N 115.425 115.425 119.266 -3.841 RESID 81 (S): HA 4.414 4.414 4.572 -0.158 RESID 81 (S): C 174.733 174.733 172.843 1.890 RESID 81 (S): CA 59.183 59.183 57.061 2.122 RESID 81 (S): CB 63.784 63.784 66.244 -2.460 RESID 81 (S): H 8.256 8.256 7.846 0.410 RESID 82 (E): N 121.456 121.456 121.446 0.010 RESID 82 (E): HA 4.323 4.323 4.196 0.127 RESID 82 (E): C 176.385 176.385 176.369 0.016 RESID 82 (E): CA 56.728 56.728 57.380 -0.652 RESID 82 (E): CB 29.872 29.872 29.973 -0.101 RESID 82 (E): H 8.375 8.375 8.455 -0.080 RESID 83 (Q): N 120.069 120.069 123.750 -3.681 RESID 83 (Q): HA 4.305 4.305 4.416 -0.111 RESID 83 (Q): C 176.054 176.054 175.720 0.334 RESID 83 (Q): CA 56.147 56.147 56.005 0.142 RESID 83 (Q): CB 29.303 29.303 29.230 0.073 RESID 83 (Q): H 8.233 8.233 8.619 -0.386 RESID 84 (E): N 122.390 122.390 120.016 2.374 RESID 84 (E): HA 4.291 4.291 4.259 0.032 RESID 84 (E): C 177.528 177.528 177.243 0.285 RESID 84 (E): CA 57.198 57.198 57.520 -0.322 RESID 84 (E): CB 30.113 30.113 29.273 0.840 RESID 84 (E): H 8.567 8.567 8.207 0.360 RESID 85 (L): N 122.788 122.788 120.383 2.405 RESID 85 (L): HA 4.195 4.195 4.123 0.072 RESID 85 (L): CA 56.517 56.517 58.084 -1.567 RESID 85 (L): CB 42.416 42.416 41.214 1.202 RESID 85 (L): H 8.434 8.434 8.146 0.288 RESID 86 (L): N 119.558 119.558 116.046 3.512 RESID 86 (L): HA 4.157 4.157 3.931 0.226 RESID 86 (L): CA 56.119 56.119 57.929 -1.810 RESID 86 (L): CB 41.558 41.558 40.484 1.074 RESID 86 (L): H 8.037 8.037 8.235 -0.198 RESID 87 (E): N 121.323 121.323 120.067 1.256 RESID 87 (E): HA 3.923 3.923 3.988 -0.065 RESID 87 (E): CA 59.547 59.547 59.094 0.453 RESID 87 (E): CB 29.343 29.343 28.742 0.601 RESID 87 (E): H 8.192 8.192 8.238 -0.046 RESID 88 (A): N 119.942 119.942 123.178 -3.236 RESID 88 (A): HA 4.076 4.076 4.096 -0.020 RESID 88 (A): C 178.281 178.281 179.561 -1.280 RESID 88 (A): CA 54.481 54.481 54.584 -0.103 RESID 88 (A): CB 18.810 18.810 18.616 0.194 RESID 88 (A): H 8.363 8.363 7.864 0.499 RESID 89 (F): N 111.807 111.807 115.111 -3.304 RESID 89 (F): HA 4.489 4.489 4.149 0.340 RESID 89 (F): C 176.632 176.632 175.625 1.007 RESID 89 (F): CA 58.478 58.478 57.057 1.421 RESID 89 (F): CB 38.642 38.642 37.916 0.726 RESID 89 (F): H 7.855 7.855 8.210 -0.355 RESID 90 (K): N 120.375 120.375 121.153 -0.778 RESID 90 (K): HA 3.998 3.998 4.235 -0.237 RESID 90 (K): C 178.490 178.490 177.587 0.903 RESID 90 (K): CA 59.994 59.994 57.531 2.463 RESID 90 (K): CB 31.914 31.914 32.193 -0.279 RESID 90 (K): H 7.957 7.957 7.956 0.001 RESID 91 (V): N 116.643 116.643 119.344 -2.701 RESID 91 (V): HA 3.874 3.874 3.861 0.013 RESID 91 (V): C 175.413 175.413 176.934 -1.521 RESID 91 (V): CA 63.693 63.693 65.005 -1.312 RESID 91 (V): CB 31.234 31.234 31.489 -0.255 RESID 91 (V): H 7.389 7.389 7.586 -0.197 RESID 92 (F): N 115.769 115.769 115.712 0.057 RESID 92 (F): HA 4.520 4.520 4.339 0.181 RESID 92 (F): CA 59.175 59.175 58.232 0.943 RESID 92 (F): CB 40.234 40.234 38.306 1.928 RESID 92 (F): H 7.534 7.534 7.320 0.214 RESID 93 (D): N 115.397 115.397 119.165 -3.768 RESID 93 (D): HA 4.858 4.858 4.674 0.184 RESID 93 (D): C 177.421 177.421 177.282 0.139 RESID 93 (D): CA 52.466 52.466 55.474 -3.007 RESID 93 (D): CB 38.980 38.980 40.869 -1.889 RESID 93 (D): H 7.543 7.543 7.736 -0.193 RESID 94 (K): N 125.591 125.591 125.383 0.208 RESID 94 (K): HA 4.079 4.079 4.324 -0.245 RESID 94 (K): C 177.856 177.856 177.253 0.603 RESID 94 (K): CA 57.930 57.930 57.108 0.822 RESID 94 (K): CB 32.394 32.394 32.897 -0.503 RESID 94 (K): H 7.873 7.873 8.438 -0.565 RESID 95 (N): N 112.796 112.796 117.206 -4.410 RESID 95 (N): HA 4.797 4.797 4.761 0.036 RESID 95 (N): C 176.619 176.619 175.529 1.090 RESID 95 (N): CA 51.910 51.910 52.321 -0.411 RESID 95 (N): CB 37.276 37.276 37.550 -0.274 RESID 95 (N): H 8.272 8.272 7.917 0.355 RESID 96 (G): N 109.132 109.132 108.399 0.733 RESID 96 (G): C 174.799 174.799 174.527 0.272 RESID 96 (G): CA 47.571 47.571 46.505 1.066 RESID 96 (G): H 7.654 7.654 7.915 -0.261 RESID 97 (D): N 118.796 118.796 119.920 -1.124 RESID 97 (D): HA 4.530 4.530 4.654 -0.124 RESID 97 (D): C 177.137 177.137 177.199 -0.062 RESID 97 (D): CA 53.392 53.392 53.312 0.080 RESID 97 (D): CB 40.389 40.389 41.929 -1.540 RESID 97 (D): H 8.090 8.090 8.753 -0.663 RESID 98 (G): N 112.962 112.962 107.971 4.991 RESID 98 (G): C 172.142 172.142 174.291 -2.149 RESID 98 (G): CA 45.724 45.724 45.525 0.199 RESID 98 (G): H 10.329 10.329 8.553 1.776 RESID 99 (L): N 119.691 119.691 122.634 -2.943 RESID 99 (L): HA 4.762 4.762 4.536 0.226 RESID 99 (L): C 176.162 176.162 175.772 0.390 RESID 99 (L): CA 52.824 52.824 54.385 -1.560 RESID 99 (L): CB 44.782 44.782 43.227 1.555 RESID 99 (L): H 8.000 8.000 8.042 -0.042 RESID 100 (I): N 127.464 127.464 119.525 7.939 RESID 100 (I): HA 4.674 4.674 4.876 -0.202 RESID 100 (I): C 175.006 175.006 174.976 0.030 RESID 100 (I): CA 60.420 60.420 59.876 0.544 RESID 100 (I): CB 37.811 37.811 40.694 -2.883 RESID 100 (I): H 9.491 9.491 8.067 1.424 RESID 101 (S): N 123.104 123.104 120.918 2.186 RESID 101 (S): HA 4.770 4.770 4.835 -0.065 RESID 101 (S): C 174.847 174.847 175.529 -0.682 RESID 101 (S): CA 55.854 55.854 57.179 -1.325 RESID 101 (S): CB 65.994 65.994 65.065 0.929 RESID 101 (S): H 9.058 9.058 8.378 0.680 RESID 102 (A): N 124.316 124.316 123.360 0.956 RESID 102 (A): HA 3.616 3.616 4.116 -0.500 RESID 102 (A): C 179.388 179.388 179.102 0.286 RESID 102 (A): CA 55.724 55.724 54.913 0.811 RESID 102 (A): CB 17.315 17.315 17.685 -0.370 RESID 102 (A): H 8.587 8.587 8.220 0.367 RESID 103 (A): N 118.346 118.346 119.385 -1.039 RESID 103 (A): HA 4.000 4.000 3.814 0.186 RESID 103 (A): C 181.188 181.188 179.108 2.080 RESID 103 (A): CA 55.058 55.058 54.220 0.838 RESID 103 (A): CB 18.389 18.389 17.634 0.755 RESID 103 (A): H 8.266 8.266 8.324 -0.058 RESID 104 (E): N 120.568 120.568 117.970 2.598 RESID 104 (E): HA 4.056 4.056 4.192 -0.136 RESID 104 (E): C 178.762 178.762 178.425 0.337 RESID 104 (E): CA 59.968 59.968 58.310 1.658 RESID 104 (E): CB 28.911 28.911 29.845 -0.934 RESID 104 (E): H 7.928 7.928 8.089 -0.161 RESID 105 (L): N 117.903 117.903 120.463 -2.560 RESID 105 (L): HA 4.029 4.029 3.803 0.226 RESID 105 (L): C 178.497 178.497 178.394 0.103 RESID 105 (L): CA 58.453 58.453 57.434 1.019 RESID 105 (L): CB 43.192 43.192 42.197 0.995 RESID 105 (L): H 7.926 7.926 8.219 -0.293 RESID 106 (K): N 115.836 115.836 116.451 -0.615 RESID 106 (K): HA 3.799 3.799 4.250 -0.451 RESID 106 (K): C 179.102 179.102 177.437 1.665 RESID 106 (K): CA 60.172 60.172 57.699 2.473 RESID 106 (K): CB 32.610 32.610 32.686 -0.076 RESID 106 (K): H 8.337 8.337 7.745 0.592 RESID 107 (H): N 119.620 119.620 117.231 2.389 RESID 107 (H): HA 4.254 4.254 4.511 -0.257 RESID 107 (H): C 178.167 178.167 177.305 0.862 RESID 107 (H): CA 59.928 59.928 57.470 2.458 RESID 107 (H): CB 30.584 30.584 30.917 -0.333 RESID 107 (H): H 8.502 8.502 7.926 0.576 RESID 108 (V): N 118.595 118.595 118.290 0.305 RESID 108 (V): HA 3.656 3.656 4.016 -0.360 RESID 108 (V): C 178.608 178.608 176.735 1.873 RESID 108 (V): CA 66.356 66.356 63.724 2.632 RESID 108 (V): CB 32.315 32.315 30.790 1.525 RESID 108 (V): H 8.348 8.348 8.058 0.290 RESID 109 (L): N 116.755 116.755 117.079 -0.324 RESID 109 (L): HA 4.144 4.144 3.995 0.149 RESID 109 (L): C 179.267 179.267 178.007 1.260 RESID 109 (L): CA 57.454 57.454 57.336 0.118 RESID 109 (L): CB 42.103 42.103 41.430 0.673 RESID 109 (L): H 8.251 8.251 7.697 0.554 RESID 110 (T): N 111.046 111.046 110.083 0.963 RESID 110 (T): HA 4.256 4.256 4.445 -0.189 RESID 110 (T): C 175.897 175.897 175.343 0.554 RESID 110 (T): CA 64.465 64.465 62.634 1.831 RESID 110 (T): CB 69.431 69.431 69.728 -0.297 RESID 110 (T): H 8.085 8.085 7.328 0.757 RESID 111 (S): N 117.074 117.074 116.631 0.443 RESID 111 (S): HA 4.406 4.406 4.350 0.056 RESID 111 (S): C 175.051 175.051 174.892 0.159 RESID 111 (S): CA 59.968 59.968 59.621 0.347 RESID 111 (S): CB 63.391 63.391 63.504 -0.113 RESID 111 (S): H 7.681 7.681 7.545 0.136 RESID 112 (I): N 119.783 119.783 121.910 -2.127 RESID 112 (I): HA 4.091 4.091 3.792 0.299 RESID 112 (I): C 177.040 177.040 176.176 0.864 RESID 112 (I): CA 62.524 62.524 62.855 -0.331 RESID 112 (I): CB 38.344 38.344 38.050 0.294 RESID 112 (I): H 7.444 7.444 7.377 0.067 RESID 113 (G): N 110.432 110.432 114.951 -4.519 RESID 113 (G): C 174.442 174.442 173.305 1.137 RESID 113 (G): CA 45.643 45.643 44.815 0.828 RESID 113 (G): H 8.148 8.148 7.998 0.150 RESID 114 (E): N 120.374 120.374 120.266 0.108 RESID 114 (E): HA 4.266 4.266 4.443 -0.177 RESID 114 (E): C 176.556 176.556 176.502 0.054 RESID 114 (E): CA 56.773 56.773 55.715 1.058 RESID 114 (E): CB 30.290 30.290 30.763 -0.473 RESID 114 (E): H 8.092 8.092 8.119 -0.027 RESID 115 (K): N 121.383 121.383 121.962 -0.579 RESID 115 (K): HA 4.335 4.335 4.150 0.185 RESID 115 (K): C 176.654 176.654 176.109 0.545 RESID 115 (K): CA 56.299 56.299 56.928 -0.629 RESID 115 (K): CB 32.839 32.839 32.405 0.434 RESID 115 (K): H 8.221 8.221 8.303 -0.082 RESID 116 (L): N 123.146 123.146 121.451 1.695 RESID 116 (L): HA 4.421 4.421 4.995 -0.574 RESID 116 (L): C 177.677 177.677 176.505 1.172 RESID 116 (L): CA 55.320 55.320 53.724 1.596 RESID 116 (L): CB 42.309 42.309 43.577 -1.268 RESID 116 (L): H 8.265 8.265 8.014 0.251 RESID 117 (T): N 113.859 113.859 112.378 1.481 RESID 117 (T): HA 4.337 4.337 4.492 -0.155 RESID 117 (T): C 174.535 174.535 174.831 -0.296 RESID 117 (T): CA 61.824 61.824 60.850 0.974 RESID 117 (T): CB 70.096 70.096 70.085 0.011 RESID 117 (T): H 8.182 8.182 8.028 0.154 RESID 118 (D): N 122.049 122.049 118.293 3.756 RESID 118 (D): HA 4.533 4.533 4.682 -0.149 RESID 118 (D): C 176.728 176.728 176.445 0.283 RESID 118 (D): CA 55.218 55.218 54.668 0.550 RESID 118 (D): CB 40.852 40.852 40.613 0.239 RESID 118 (D): H 8.367 8.367 8.544 -0.177 RESID 119 (A): N 123.432 123.432 120.638 2.794 RESID 119 (A): HA 4.219 4.219 4.346 -0.127 RESID 119 (A): C 178.486 178.486 178.789 -0.303 RESID 119 (A): CA 53.433 53.433 52.681 0.752 RESID 119 (A): CB 19.075 19.075 18.323 0.752 RESID 119 (A): H 8.206 8.206 8.078 0.128 RESID 120 (E): N 118.592 118.592 120.165 -1.573 RESID 120 (E): HA 4.182 4.182 4.038 0.144 RESID 120 (E): C 177.133 177.133 177.233 -0.100 RESID 120 (E): CA 57.105 57.105 59.573 -2.468 RESID 120 (E): CB 30.052 30.052 29.734 0.318 RESID 120 (E): H 8.187 8.187 8.338 -0.151 RESID 121 (L): N 121.427 121.427 113.134 8.293 RESID 121 (L): HA 4.204 4.204 4.585 -0.381 RESID 121 (L): C 177.710 177.710 178.653 -0.943 RESID 121 (L): CA 55.752 55.752 55.981 -0.229 RESID 121 (L): CB 42.258 42.258 42.238 0.020 RESID 121 (L): H 8.020 8.020 7.784 0.236 RESID 122 (E): N 119.850 119.850 118.359 1.491 RESID 122 (E): HA 4.127 4.127 3.884 0.243 RESID 122 (E): C 176.518 176.518 176.122 0.396 RESID 122 (E): CA 57.014 57.014 58.220 -1.206 RESID 122 (E): CB 30.056 30.056 29.895 0.161 RESID 122 (E): H 8.118 8.118 8.279 -0.161 RESID 123 (H): N 118.817 118.817 113.838 4.979 RESID 123 (H): CA 56.259 56.259 54.894 1.365 RESID 123 (H): H 8.106 8.106 7.466 0.640 N HA C CA CB H RESID 3 (N): ----- 0.059 -0.379 0.524 0.056 ----- RESID 4 (L): -1.446 0.524 -0.264 -1.335 1.167 -0.436 RESID 5 (T): 3.111 -0.060 -0.010 0.440 -0.276 0.729 RESID 6 (E): -1.966 0.004 1.354 0.809 0.243 0.013 RESID 7 (E): -0.815 0.061 0.375 1.119 -0.422 1.247 RESID 8 (Q): 0.861 0.284 0.801 -0.199 0.947 0.223 RESID 9 (I): 1.272 0.004 -0.034 1.226 0.204 -0.038 RESID 10 (A): 0.040 0.047 1.504 0.281 -0.176 0.184 RESID 11 (E): 1.052 0.055 1.119 0.881 0.030 0.147 RESID 12 (F): -1.235 0.243 1.006 2.753 0.920 0.276 RESID 13 (K): 3.680 0.222 0.088 0.115 -0.407 0.401 RESID 14 (E): 0.643 -0.202 0.815 0.766 -0.130 -0.264 RESID 15 (A): -2.661 0.026 -1.006 -0.020 0.659 -0.031 RESID 16 (F): 0.748 -0.649 0.685 1.935 0.575 0.716 RESID 17 (A): -2.404 -0.013 -0.070 0.112 -0.252 0.305 RESID 18 (L): -2.006 -0.128 0.537 -0.690 -0.399 -0.809 RESID 19 (F): 1.474 -0.184 0.896 0.467 2.051 -0.420 RESID 20 (D): -2.629 -0.303 0.600 -1.751 -3.317 -0.400 RESID 21 (K): -1.180 -0.244 -0.071 0.296 -0.454 -1.118 RESID 22 (D): -1.589 0.038 0.105 -0.765 -1.234 0.070 RESID 23 (N): -2.082 -0.073 0.052 0.774 0.124 -0.498 RESID 24 (N): -0.399 0.113 1.198 -0.848 -1.096 -0.483 RESID 25 (G): 6.681 ----- -0.187 0.675 ----- 1.966 RESID 26 (S): -3.960 -0.236 -1.499 -0.216 1.065 0.244 RESID 27 (I): 1.777 0.412 0.323 -0.641 -1.207 1.265 RESID 28 (S): 6.032 -0.550 -0.467 0.752 -0.664 1.237 RESID 29 (S): -1.604 0.076 0.414 0.131 -0.452 0.515 RESID 30 (S): -3.350 0.224 1.356 -0.412 -0.489 -0.200 RESID 31 (E): 3.270 0.029 0.382 0.861 -0.023 0.295 RESID 32 (L): -0.514 -0.039 -0.214 0.860 -0.020 0.238 RESID 33 (A): -0.707 -0.041 0.254 0.824 0.723 0.047 RESID 34 (T): 0.087 -0.099 0.649 0.654 -0.003 0.600 RESID 35 (V): 2.734 0.060 0.827 0.639 0.363 -0.484 RESID 36 (M): -1.727 -0.173 0.162 1.178 0.841 0.900 RESID 37 (R): 1.021 0.614 2.358 0.128 0.863 0.272 RESID 38 (S): 5.030 0.105 -1.251 1.237 -0.446 0.731 RESID 39 (L): -0.243 0.202 -0.975 -2.487 -0.751 -0.173 RESID 40 (G): 2.685 ----- 1.873 0.183 ----- -0.069 RESID 41 (L): 3.142 -0.371 2.094 -0.548 -1.941 -0.072 RESID 42 (S): -1.578 -0.096 ----- -0.570 -1.250 0.538 RESID 43 (P): ----- 0.032 0.890 -0.103 -0.672 ----- RESID 44 (S): 1.129 0.166 -1.284 -1.300 0.834 0.515 RESID 45 (E): -1.762 -0.018 0.837 0.472 0.148 -0.051 RESID 46 (A): 0.410 -0.010 -0.038 0.512 0.367 -0.146 RESID 47 (E): -0.318 -0.110 1.607 0.650 0.059 -0.342 RESID 48 (V): -0.991 -0.204 -0.073 0.681 -0.354 -0.178 RESID 49 (N): 0.534 0.095 0.753 -0.322 0.143 -0.293 RESID 50 (D): -0.222 0.053 -0.061 0.454 -0.779 0.860 RESID 51 (L): 2.281 -0.027 -0.081 1.057 0.121 0.376 RESID 52 (M): 2.689 -0.284 0.994 1.187 -1.815 0.188 RESID 53 (N): -2.830 0.054 0.640 -0.638 -0.862 0.334 RESID 54 (E): 0.389 0.053 -0.578 -0.744 0.354 0.060 RESID 55 (I): -0.772 -0.169 0.644 0.630 1.442 0.115 RESID 56 (D): -2.307 -0.250 -0.500 -0.391 -0.143 0.612 RESID 57 (V): 2.608 0.016 0.520 0.014 0.663 -0.099 RESID 58 (D): -1.806 -0.068 0.755 0.037 -1.154 0.129 RESID 59 (G): -0.624 ----- -0.459 1.602 ----- -0.617 RESID 60 (N): -0.005 0.169 1.020 -0.417 -1.790 -0.660 RESID 61 (H): 5.852 -0.471 -1.032 -0.504 0.811 1.025 RESID 62 (Q): -3.389 -0.727 -0.230 -0.661 -1.202 -1.432 RESID 63 (I): -1.325 0.517 0.454 1.629 1.627 0.560 RESID 64 (E): 1.691 0.117 0.590 2.144 -0.822 0.660 RESID 65 (F): 2.701 -0.906 0.430 2.092 -0.893 0.551 RESID 66 (S): -1.594 -0.579 1.246 0.501 -1.734 0.796 RESID 67 (E): -0.315 0.079 0.195 -1.243 -0.185 -1.371 RESID 68 (F): 3.546 -0.315 -1.007 -0.448 0.794 -0.659 RESID 69 (L): 1.014 -0.555 1.786 1.802 0.397 0.810 RESID 70 (A): -1.868 -0.120 0.407 0.104 -0.772 -0.361 RESID 71 (L): 4.618 0.023 -0.353 0.461 0.151 0.124 RESID 72 (M): -1.888 -0.045 ----- -1.894 -1.419 0.395 RESID 73 (S): ----- -0.252 -1.530 0.717 -0.499 0.041 RESID 74 (R): -0.153 0.209 -1.520 -1.496 0.784 -0.380 RESID 75 (Q): 1.051 ----- ----- ----- 0.565 0.159 RESID 77 (K): ----- -0.094 1.470 0.087 -2.188 ----- RESID 78 (S): -4.341 -0.077 0.943 0.013 1.144 -0.412 RESID 79 (N): -2.899 0.044 1.855 0.246 -2.251 0.654 RESID 80 (D): -3.114 0.143 0.932 -0.722 0.217 -0.324 RESID 81 (S): -3.841 -0.158 1.890 2.122 -2.460 0.410 RESID 82 (E): 0.010 0.127 0.016 -0.652 -0.101 -0.080 RESID 83 (Q): -3.681 -0.111 0.334 0.142 0.073 -0.386 RESID 84 (E): 2.374 0.032 0.285 -0.322 0.840 0.360 RESID 85 (L): 2.405 0.072 ----- -1.567 1.202 0.288 RESID 86 (L): 3.512 0.226 ----- -1.810 1.074 -0.198 RESID 87 (E): 1.256 -0.065 ----- 0.453 0.601 -0.046 RESID 88 (A): -3.236 -0.020 -1.280 -0.103 0.194 0.499 RESID 89 (F): -3.304 0.340 1.007 1.421 0.726 -0.355 RESID 90 (K): -0.778 -0.237 0.903 2.463 -0.279 0.001 RESID 91 (V): -2.701 0.013 -1.521 -1.312 -0.255 -0.197 RESID 92 (F): 0.057 0.181 ----- 0.943 1.928 0.214 RESID 93 (D): -3.768 0.184 0.139 -3.007 -1.889 -0.193 RESID 94 (K): 0.208 -0.245 0.603 0.822 -0.503 -0.565 RESID 95 (N): -4.410 0.036 1.090 -0.411 -0.274 0.355 RESID 96 (G): 0.733 ----- 0.272 1.066 ----- -0.261 RESID 97 (D): -1.124 -0.124 -0.062 0.080 -1.540 -0.663 RESID 98 (G): 4.991 ----- -2.149 0.199 ----- 1.776 RESID 99 (L): -2.943 0.226 0.390 -1.560 1.555 -0.042 RESID 100 (I): 7.939 -0.202 0.030 0.544 -2.883 1.424 RESID 101 (S): 2.186 -0.065 -0.682 -1.325 0.929 0.680 RESID 102 (A): 0.956 -0.500 0.286 0.811 -0.370 0.367 RESID 103 (A): -1.039 0.186 2.080 0.838 0.755 -0.058 RESID 104 (E): 2.598 -0.136 0.337 1.658 -0.934 -0.161 RESID 105 (L): -2.560 0.226 0.103 1.019 0.995 -0.293 RESID 106 (K): -0.615 -0.451 1.665 2.473 -0.076 0.592 RESID 107 (H): 2.389 -0.257 0.862 2.458 -0.333 0.576 RESID 108 (V): 0.305 -0.360 1.873 2.632 1.525 0.290 RESID 109 (L): -0.324 0.149 1.260 0.118 0.673 0.554 RESID 110 (T): 0.963 -0.189 0.554 1.831 -0.297 0.757 RESID 111 (S): 0.443 0.056 0.159 0.347 -0.113 0.136 RESID 112 (I): -2.127 0.299 0.864 -0.331 0.294 0.067 RESID 113 (G): -4.519 ----- 1.137 0.828 ----- 0.150 RESID 114 (E): 0.108 -0.177 0.054 1.058 -0.473 -0.027 RESID 115 (K): -0.579 0.185 0.545 -0.629 0.434 -0.082 RESID 116 (L): 1.695 -0.574 1.172 1.596 -1.268 0.251 RESID 117 (T): 1.481 -0.155 -0.296 0.974 0.011 0.154 RESID 118 (D): 3.756 -0.149 0.283 0.550 0.239 -0.177 RESID 119 (A): 2.794 -0.127 -0.303 0.752 0.752 0.128 RESID 120 (E): -1.573 0.144 -0.100 -2.468 0.318 -0.151 RESID 121 (L): 8.293 -0.381 -0.943 -0.229 0.020 0.236 RESID 122 (E): 1.491 0.243 0.396 -1.206 0.161 -0.161 RESID 123 (H): 4.979 ----- ----- 1.365 ----- 0.640 DATA CS_STAT_INFO N RMS: 2.672 ppm Count: 116 Average Difference: -0.207 +/- 2.675 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 125 Average Difference: 0.029 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.945 ppm Count: 112 Average Difference: -0.347 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 120 Average Difference: -0.256 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 0.997 ppm Count: 114 Average Difference: 0.107 +/- 0.996 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 117 Average Difference: -0.138 +/- 0.554 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.592 -0.085 RESID 2 (S): CA 58.342 58.342 57.533 0.809 RESID 2 (S): CB 63.883 63.883 62.378 1.505 RESID 3 (N): HA 4.764 4.764 4.790 -0.026 RESID 3 (N): C 174.784 174.784 174.251 0.533 RESID 3 (N): CA 53.125 53.125 52.552 0.573 RESID 3 (N): CB 38.893 38.893 39.145 -0.252 RESID 4 (L): N 121.466 121.466 124.834 -3.368 RESID 4 (L): HA 4.700 4.700 4.629 0.071 RESID 4 (L): C 177.665 177.665 176.741 0.924 RESID 4 (L): CA 54.512 54.512 54.475 0.037 RESID 4 (L): CB 43.639 43.639 42.574 1.065 RESID 4 (L): H 8.097 8.097 8.434 -0.337 RESID 5 (T): N 112.990 112.990 114.168 -1.178 RESID 5 (T): HA 4.481 4.481 4.730 -0.249 RESID 5 (T): C 175.474 175.474 174.955 0.519 RESID 5 (T): CA 60.528 60.528 59.564 0.964 RESID 5 (T): CB 71.244 71.244 71.555 -0.311 RESID 5 (T): H 8.778 8.778 8.033 0.745 RESID 6 (E): N 120.343 120.343 120.536 -0.193 RESID 6 (E): HA 4.002 4.002 3.910 0.092 RESID 6 (E): C 179.568 179.568 178.625 0.943 RESID 6 (E): CA 60.176 60.176 59.650 0.526 RESID 6 (E): CB 29.225 29.225 29.235 -0.010 RESID 6 (E): H 9.078 9.078 9.014 0.064 RESID 7 (E): N 119.544 119.544 119.509 0.035 RESID 7 (E): HA 4.111 4.111 4.110 0.001 RESID 7 (E): C 179.170 179.170 179.637 -0.467 RESID 7 (E): CA 60.037 60.037 58.715 1.321 RESID 7 (E): CB 29.117 29.117 28.873 0.244 RESID 7 (E): H 8.820 8.820 7.785 1.035 RESID 8 (Q): N 119.824 119.824 119.452 0.372 RESID 8 (Q): HA 4.164 4.164 4.150 0.014 RESID 8 (Q): C 179.652 179.652 178.891 0.761 RESID 8 (Q): CA 58.752 58.752 58.638 0.114 RESID 8 (Q): CB 29.739 29.739 28.872 0.867 RESID 8 (Q): H 7.812 7.812 7.642 0.170 RESID 9 (I): N 120.978 120.978 119.229 1.749 RESID 9 (I): HA 3.852 3.852 3.674 0.178 RESID 9 (I): C 177.899 177.899 177.946 -0.047 RESID 9 (I): CA 66.576 66.576 65.447 1.129 RESID 9 (I): CB 37.989 37.989 37.219 0.770 RESID 9 (I): H 8.634 8.634 8.778 -0.144 RESID 10 (A): N 121.528 121.528 122.108 -0.580 RESID 10 (A): HA 4.106 4.106 4.034 0.072 RESID 10 (A): C 180.886 180.886 179.868 1.018 RESID 10 (A): CA 55.418 55.418 55.393 0.025 RESID 10 (A): CB 17.775 17.775 17.897 -0.122 RESID 10 (A): H 8.142 8.142 7.936 0.206 RESID 11 (E): N 118.807 118.807 118.974 -0.167 RESID 11 (E): HA 4.214 4.214 4.043 0.171 RESID 11 (E): C 180.292 180.292 179.349 0.943 RESID 11 (E): CA 59.364 59.364 59.010 0.354 RESID 11 (E): CB 29.788 29.788 29.489 0.299 RESID 11 (E): H 7.810 7.810 8.381 -0.571 RESID 12 (F): N 118.671 118.671 119.914 -1.243 RESID 12 (F): HA 4.647 4.647 4.267 0.380 RESID 12 (F): C 179.032 179.032 178.350 0.682 RESID 12 (F): CA 63.160 63.160 62.474 0.686 RESID 12 (F): CB 39.015 39.015 38.745 0.270 RESID 12 (F): H 8.432 8.432 8.030 0.402 RESID 13 (K): N 123.536 123.536 118.387 5.149 RESID 13 (K): HA 3.840 3.840 4.063 -0.223 RESID 13 (K): C 179.114 179.114 179.382 -0.268 RESID 13 (K): CA 60.088 60.088 59.831 0.257 RESID 13 (K): CB 31.652 31.652 32.175 -0.523 RESID 13 (K): H 8.981 8.981 8.940 0.041 RESID 14 (E): N 119.691 119.691 119.530 0.161 RESID 14 (E): HA 4.097 4.097 4.340 -0.243 RESID 14 (E): C 179.285 179.285 178.490 0.795 RESID 14 (E): CA 59.245 59.245 58.564 0.681 RESID 14 (E): CB 29.641 29.641 29.849 -0.208 RESID 14 (E): H 7.737 7.737 8.262 -0.525 RESID 15 (A): N 120.127 120.127 123.111 -2.984 RESID 15 (A): HA 4.167 4.167 4.139 0.028 RESID 15 (A): C 178.607 178.607 179.429 -0.822 RESID 15 (A): CA 55.059 55.059 55.134 -0.075 RESID 15 (A): CB 19.131 19.131 18.436 0.695 RESID 15 (A): H 7.747 7.747 8.302 -0.555 RESID 16 (F): N 119.058 119.058 117.621 1.437 RESID 16 (F): HA 3.307 3.307 3.981 -0.674 RESID 16 (F): C 177.236 177.236 176.648 0.588 RESID 16 (F): CA 61.705 61.705 59.950 1.755 RESID 16 (F): CB 39.752 39.752 39.338 0.414 RESID 16 (F): H 8.908 8.908 8.690 0.218 RESID 17 (A): N 119.352 119.352 123.226 -3.874 RESID 17 (A): HA 4.123 4.123 4.152 -0.029 RESID 17 (A): C 178.680 178.680 178.806 -0.126 RESID 17 (A): CA 54.539 54.539 54.837 -0.298 RESID 17 (A): CB 18.215 18.215 18.410 -0.195 RESID 17 (A): H 7.877 7.877 7.600 0.277 RESID 18 (L): N 115.281 115.281 117.362 -2.081 RESID 18 (L): HA 4.055 4.055 4.059 -0.004 RESID 18 (L): C 178.393 178.393 178.483 -0.090 RESID 18 (L): CA 56.642 56.642 57.452 -0.810 RESID 18 (L): CB 41.743 41.743 41.131 0.612 RESID 18 (L): H 7.369 7.369 8.422 -1.053 RESID 19 (F): N 115.719 115.719 114.617 1.102 RESID 19 (F): HA 4.209 4.209 4.383 -0.174 RESID 19 (F): C 176.704 176.704 176.177 0.527 RESID 19 (F): CA 59.233 59.233 59.953 -0.720 RESID 19 (F): CB 41.670 41.670 39.970 1.700 RESID 19 (F): H 7.468 7.468 7.968 -0.500 RESID 20 (D): N 117.209 117.209 119.110 -1.901 RESID 20 (D): HA 4.461 4.461 4.550 -0.089 RESID 20 (D): C 176.557 176.557 176.288 0.269 RESID 20 (D): CA 52.245 52.245 55.817 -3.572 RESID 20 (D): CB 39.147 39.147 42.056 -2.909 RESID 20 (D): H 7.488 7.488 8.171 -0.683 RESID 21 (K): N 124.086 124.086 125.772 -1.686 RESID 21 (K): HA 3.998 3.998 4.224 -0.226 RESID 21 (K): C 177.844 177.844 177.714 0.130 RESID 21 (K): CA 58.308 58.308 58.017 0.291 RESID 21 (K): CB 32.452 32.452 32.962 -0.510 RESID 21 (K): H 7.376 7.376 8.593 -1.217 RESID 22 (D): N 114.097 114.097 114.999 -0.902 RESID 22 (D): HA 4.604 4.604 4.599 0.005 RESID 22 (D): C 176.349 176.349 176.140 0.209 RESID 22 (D): CA 52.703 52.703 53.801 -1.098 RESID 22 (D): CB 39.355 39.355 40.709 -1.354 RESID 22 (D): H 8.113 8.113 8.214 -0.101 RESID 23 (N): N 115.562 115.562 117.440 -1.878 RESID 23 (N): HA 4.395 4.395 4.487 -0.092 RESID 23 (N): C 174.864 174.864 174.816 0.048 RESID 23 (N): CA 54.400 54.400 54.102 0.298 RESID 23 (N): CB 37.924 37.924 36.661 1.263 RESID 23 (N): H 8.048 8.048 8.685 -0.637 RESID 24 (N): N 117.615 117.615 117.257 0.358 RESID 24 (N): HA 4.835 4.835 4.719 0.116 RESID 24 (N): C 177.445 177.445 176.441 1.004 RESID 24 (N): CA 52.415 52.415 53.379 -0.964 RESID 24 (N): CB 38.481 38.481 39.254 -0.773 RESID 24 (N): H 8.517 8.517 9.014 -0.497 RESID 25 (G): N 114.308 114.308 107.475 6.833 RESID 25 (G): C 173.105 173.105 173.440 -0.335 RESID 25 (G): CA 45.480 45.480 44.787 0.693 RESID 25 (G): H 10.729 10.729 8.846 1.883 RESID 26 (S): N 113.267 113.267 117.148 -3.881 RESID 26 (S): HA 5.330 5.330 5.524 -0.194 RESID 26 (S): C 172.610 172.610 173.952 -1.342 RESID 26 (S): CA 57.375 57.375 57.382 -0.007 RESID 26 (S): CB 66.504 66.504 65.266 1.238 RESID 26 (S): H 7.773 7.773 7.576 0.197 RESID 27 (I): N 127.124 127.124 126.656 0.468 RESID 27 (I): HA 4.888 4.888 4.396 0.492 RESID 27 (I): C 175.876 175.876 175.287 0.589 RESID 27 (I): CA 60.036 60.036 60.564 -0.528 RESID 27 (I): CB 38.896 38.896 40.906 -2.010 RESID 27 (I): H 9.848 9.848 8.103 1.745 RESID 28 (S): N 124.825 124.825 118.828 5.997 RESID 28 (S): HA 4.771 4.771 5.215 -0.444 RESID 28 (S): C 175.395 175.395 175.912 -0.517 RESID 28 (S): CA 56.680 56.680 54.903 1.777 RESID 28 (S): CB 66.154 66.154 64.909 1.245 RESID 28 (S): H 9.347 9.347 8.431 0.916 RESID 29 (S): N 116.882 116.882 121.618 -4.736 RESID 29 (S): HA 4.144 4.144 4.170 -0.026 RESID 29 (S): C 176.516 176.516 176.372 0.144 RESID 29 (S): CA 62.634 62.634 61.988 0.646 RESID 29 (S): CB 62.227 62.227 62.956 -0.730 RESID 29 (S): H 9.604 9.604 9.268 0.336 RESID 30 (S): N 116.141 116.141 117.918 -1.777 RESID 30 (S): HA 4.327 4.327 4.092 0.235 RESID 30 (S): C 177.965 177.965 176.258 1.707 RESID 30 (S): CA 61.341 61.341 61.752 -0.411 RESID 30 (S): CB 62.429 62.429 63.140 -0.711 RESID 30 (S): H 8.184 8.184 7.714 0.470 RESID 31 (E): N 124.933 124.933 121.218 3.715 RESID 31 (E): HA 4.091 4.091 4.054 0.037 RESID 31 (E): C 179.355 179.355 178.819 0.536 RESID 31 (E): CA 59.442 59.442 59.062 0.380 RESID 31 (E): CB 29.335 29.335 29.516 -0.181 RESID 31 (E): H 7.973 7.973 8.233 -0.260 RESID 32 (L): N 120.778 120.778 120.741 0.037 RESID 32 (L): HA 4.167 4.167 4.212 -0.045 RESID 32 (L): C 178.364 178.364 178.213 0.151 RESID 32 (L): CA 58.347 58.347 57.530 0.817 RESID 32 (L): CB 42.111 42.111 41.598 0.513 RESID 32 (L): H 8.616 8.616 8.315 0.301 RESID 33 (A): N 120.423 120.423 120.634 -0.211 RESID 33 (A): HA 3.876 3.876 3.925 -0.049 RESID 33 (A): C 179.394 179.394 179.586 -0.192 RESID 33 (A): CA 55.788 55.788 55.328 0.460 RESID 33 (A): CB 18.518 18.518 18.012 0.506 RESID 33 (A): H 8.688 8.688 8.411 0.277 RESID 34 (T): N 114.299 114.299 114.598 -0.299 RESID 34 (T): HA 3.902 3.902 4.019 -0.117 RESID 34 (T): C 177.161 177.161 176.502 0.659 RESID 34 (T): CA 67.173 67.173 67.405 -0.232 RESID 34 (T): CB 68.712 68.712 68.779 -0.067 RESID 34 (T): H 8.219 8.219 8.063 0.156 RESID 35 (V): N 122.638 122.638 121.445 1.193 RESID 35 (V): HA 3.584 3.584 3.610 -0.026 RESID 35 (V): C 178.403 178.403 177.020 1.383 RESID 35 (V): CA 66.884 66.884 66.502 0.382 RESID 35 (V): CB 31.361 31.361 31.513 -0.152 RESID 35 (V): H 7.791 7.791 8.198 -0.407 RESID 36 (M): N 117.307 117.307 118.961 -1.654 RESID 36 (M): HA 3.906 3.906 4.125 -0.219 RESID 36 (M): C 178.456 178.456 178.309 0.147 RESID 36 (M): CA 59.787 59.787 57.298 2.489 RESID 36 (M): CB 32.548 32.548 31.011 1.537 RESID 36 (M): H 8.308 8.308 8.060 0.248 RESID 37 (R): N 118.384 118.384 118.167 0.217 RESID 37 (R): HA 4.757 4.757 4.143 0.614 RESID 37 (R): C 181.371 181.371 178.682 2.689 RESID 37 (R): CA 58.887 58.887 58.910 -0.023 RESID 37 (R): CB 30.098 30.098 29.356 0.742 RESID 37 (R): H 8.634 8.634 8.298 0.336 RESID 38 (S): N 118.916 118.916 114.120 4.796 RESID 38 (S): HA 4.339 4.339 4.246 0.093 RESID 38 (S): C 174.705 174.705 176.404 -1.699 RESID 38 (S): CA 61.793 61.793 60.299 1.494 RESID 38 (S): CB 62.713 62.713 63.095 -0.382 RESID 38 (S): H 8.226 8.226 7.270 0.956 RESID 39 (L): N 119.948 119.948 120.636 -0.688 RESID 39 (L): HA 4.296 4.296 3.894 0.402 RESID 39 (L): C 176.723 176.723 178.211 -1.488 RESID 39 (L): CA 54.560 54.560 57.932 -3.372 RESID 39 (L): CB 41.989 41.989 42.395 -0.406 RESID 39 (L): H 7.331 7.331 7.768 -0.437 RESID 40 (G): N 105.997 105.997 103.061 2.936 RESID 40 (G): C 174.405 174.405 173.575 0.830 RESID 40 (G): CA 45.188 45.188 45.094 0.094 RESID 40 (G): H 7.889 7.889 8.040 -0.151 RESID 41 (L): N 120.071 120.071 118.133 1.938 RESID 41 (L): HA 4.486 4.486 4.886 -0.400 RESID 41 (L): C 175.829 175.829 174.792 1.037 RESID 41 (L): CA 54.187 54.187 53.452 0.735 RESID 41 (L): CB 42.573 42.573 43.618 -1.045 RESID 41 (L): H 7.592 7.592 7.390 0.202 RESID 42 (S): N 112.869 112.869 115.637 -2.768 RESID 42 (S): HA 4.797 4.797 4.805 -0.008 RESID 42 (S): CA 54.960 54.960 55.110 -0.150 RESID 42 (S): CB 63.177 63.177 64.153 -0.975 RESID 42 (S): H 8.761 8.761 8.391 0.370 RESID 43 (P): HA 4.708 4.708 4.574 0.134 RESID 43 (P): C 177.533 177.533 176.229 1.304 RESID 43 (P): CA 62.175 62.175 62.468 -0.293 RESID 43 (P): CB 31.874 31.874 32.212 -0.338 RESID 44 (S): N 119.089 119.089 117.954 1.135 RESID 44 (S): HA 4.574 4.574 4.456 0.118 RESID 44 (S): C 174.803 174.803 175.934 -1.131 RESID 44 (S): CA 56.786 56.786 58.059 -1.273 RESID 44 (S): CB 65.387 65.387 64.324 1.063 RESID 44 (S): H 9.014 9.014 8.303 0.711 RESID 45 (E): N 121.343 121.343 125.919 -4.576 RESID 45 (E): HA 3.944 3.944 3.835 0.109 RESID 45 (E): C 178.978 178.978 178.370 0.608 RESID 45 (E): CA 60.106 60.106 60.493 -0.387 RESID 45 (E): CB 29.303 29.303 29.759 -0.456 RESID 45 (E): H 8.925 8.925 9.013 -0.088 RESID 46 (A): N 120.822 120.822 120.253 0.569 RESID 46 (A): HA 4.146 4.146 4.131 0.015 RESID 46 (A): C 179.782 179.782 179.851 -0.069 RESID 46 (A): CA 55.086 55.086 54.726 0.360 RESID 46 (A): CB 18.256 18.256 17.982 0.275 RESID 46 (A): H 8.339 8.339 8.269 0.070 RESID 47 (E): N 118.432 118.432 118.417 0.015 RESID 47 (E): HA 4.074 4.074 4.132 -0.058 RESID 47 (E): C 180.222 180.222 178.595 1.627 RESID 47 (E): CA 59.209 59.209 59.040 0.169 RESID 47 (E): CB 29.885 29.885 29.396 0.489 RESID 47 (E): H 7.759 7.759 7.543 0.216 RESID 48 (V): N 120.023 120.023 120.227 -0.204 RESID 48 (V): HA 3.498 3.498 3.668 -0.170 RESID 48 (V): C 177.380 177.380 177.624 -0.244 RESID 48 (V): CA 67.258 67.258 66.300 0.958 RESID 48 (V): CB 31.361 31.361 31.511 -0.150 RESID 48 (V): H 8.174 8.174 8.407 -0.233 RESID 49 (N): N 118.475 118.475 117.700 0.775 RESID 49 (N): HA 4.405 4.405 4.339 0.066 RESID 49 (N): C 177.352 177.352 176.296 1.056 RESID 49 (N): CA 56.710 56.710 56.831 -0.121 RESID 49 (N): CB 38.270 38.270 38.297 -0.027 RESID 49 (N): H 8.208 8.208 8.459 -0.251 RESID 50 (D): N 120.147 120.147 120.070 0.077 RESID 50 (D): HA 4.482 4.482 4.514 -0.032 RESID 50 (D): C 178.973 178.973 179.050 -0.077 RESID 50 (D): CA 57.440 57.440 56.514 0.926 RESID 50 (D): CB 40.180 40.180 41.024 -0.844 RESID 50 (D): H 8.400 8.400 7.435 0.965 RESID 51 (L): N 121.706 121.706 120.200 1.506 RESID 51 (L): HA 4.108 4.108 4.262 -0.154 RESID 51 (L): C 178.796 178.796 179.093 -0.297 RESID 51 (L): CA 58.132 58.132 57.258 0.874 RESID 51 (L): CB 41.890 41.890 41.690 0.200 RESID 51 (L): H 7.830 7.830 7.550 0.280 RESID 52 (M): N 117.267 117.267 115.456 1.811 RESID 52 (M): HA 4.145 4.145 4.453 -0.308 RESID 52 (M): C 178.260 178.260 177.774 0.486 RESID 52 (M): CA 57.418 57.418 56.156 1.262 RESID 52 (M): CB 30.089 30.089 31.577 -1.488 RESID 52 (M): H 8.601 8.601 8.642 -0.041 RESID 53 (N): N 115.368 115.368 118.797 -3.429 RESID 53 (N): HA 4.573 4.573 4.532 0.041 RESID 53 (N): C 176.890 176.890 176.263 0.627 RESID 53 (N): CA 55.332 55.332 56.279 -0.947 RESID 53 (N): CB 38.154 38.154 39.252 -1.098 RESID 53 (N): H 8.239 8.239 8.319 -0.080 RESID 54 (E): N 117.437 117.437 117.376 0.061 RESID 54 (E): HA 4.250 4.250 4.163 0.087 RESID 54 (E): C 177.019 177.019 178.320 -1.301 RESID 54 (E): CA 57.687 57.687 58.709 -1.022 RESID 54 (E): CB 30.093 30.093 29.729 0.364 RESID 54 (E): H 7.625 7.625 7.565 0.060 RESID 55 (I): N 117.098 117.098 118.498 -1.400 RESID 55 (I): HA 3.901 3.901 3.914 -0.013 RESID 55 (I): C 176.027 176.027 175.628 0.399 RESID 55 (I): CA 62.637 62.637 62.912 -0.275 RESID 55 (I): CB 40.036 40.036 38.322 1.714 RESID 55 (I): H 7.496 7.496 7.328 0.168 RESID 56 (D): N 118.367 118.367 120.152 -1.785 RESID 56 (D): HA 4.417 4.417 4.760 -0.343 RESID 56 (D): C 175.761 175.761 176.171 -0.410 RESID 56 (D): CA 54.407 54.407 54.956 -0.549 RESID 56 (D): CB 41.233 41.233 41.267 -0.034 RESID 56 (D): H 8.329 8.329 7.640 0.689 RESID 57 (V): N 126.262 126.262 123.470 2.792 RESID 57 (V): HA 4.006 4.006 3.959 0.047 RESID 57 (V): C 177.253 177.253 176.607 0.646 RESID 57 (V): CA 64.225 64.225 64.080 0.145 RESID 57 (V): CB 33.186 33.186 32.505 0.681 RESID 57 (V): H 8.116 8.116 8.481 -0.365 RESID 58 (D): N 116.896 116.896 118.387 -1.491 RESID 58 (D): HA 4.572 4.572 4.627 -0.055 RESID 58 (D): C 177.670 177.670 176.821 0.849 RESID 58 (D): CA 53.805 53.805 53.821 -0.016 RESID 58 (D): CB 39.993 39.993 41.270 -1.278 RESID 58 (D): H 8.356 8.356 8.182 0.174 RESID 59 (G): N 107.989 107.989 108.614 -0.625 RESID 59 (G): C 174.661 174.661 175.094 -0.433 RESID 59 (G): CA 47.079 47.079 45.404 1.675 RESID 59 (G): H 7.622 7.622 8.237 -0.615 RESID 60 (N): N 118.703 118.703 118.110 0.593 RESID 60 (N): HA 4.542 4.542 4.343 0.199 RESID 60 (N): C 175.787 175.787 174.588 1.199 RESID 60 (N): CA 52.283 52.283 52.520 -0.237 RESID 60 (N): CB 37.184 37.184 38.720 -1.536 RESID 60 (N): H 8.096 8.096 8.458 -0.362 RESID 61 (H): N 117.475 117.475 113.212 4.263 RESID 61 (H): HA 3.868 3.868 4.386 -0.518 RESID 61 (H): C 172.407 172.407 173.358 -0.951 RESID 61 (H): CA 56.428 56.428 56.730 -0.302 RESID 61 (H): CB 26.973 26.973 26.918 0.055 RESID 61 (H): H 9.998 9.998 7.890 2.108 RESID 62 (Q): N 112.629 112.629 116.119 -3.490 RESID 62 (Q): HA 4.809 4.809 5.460 -0.651 RESID 62 (Q): C 174.654 174.654 174.792 -0.138 RESID 62 (Q): CA 53.808 53.808 54.320 -0.512 RESID 62 (Q): CB 32.125 32.125 33.264 -1.139 RESID 62 (Q): H 7.541 7.541 8.918 -1.377 RESID 63 (I): N 123.800 123.800 125.023 -1.223 RESID 63 (I): HA 5.046 5.046 4.714 0.332 RESID 63 (I): C 176.626 176.626 176.090 0.536 RESID 63 (I): CA 59.893 59.893 58.170 1.723 RESID 63 (I): CB 39.180 39.180 37.370 1.810 RESID 63 (I): H 9.312 9.312 8.976 0.336 RESID 64 (E): N 128.941 128.941 127.560 1.381 RESID 64 (E): HA 4.976 4.976 4.653 0.323 RESID 64 (E): C 178.001 178.001 177.162 0.839 RESID 64 (E): CA 57.720 57.720 55.623 2.098 RESID 64 (E): CB 31.228 31.228 31.967 -0.739 RESID 64 (E): H 8.846 8.846 8.893 -0.047 RESID 65 (F): N 124.119 124.119 122.915 1.204 RESID 65 (F): HA 3.526 3.526 4.245 -0.719 RESID 65 (F): C 176.981 176.981 177.468 -0.487 RESID 65 (F): CA 62.264 62.264 61.616 0.648 RESID 65 (F): CB 37.824 37.824 39.237 -1.413 RESID 65 (F): H 9.488 9.488 9.021 0.467 RESID 66 (S): N 112.445 112.445 114.102 -1.657 RESID 66 (S): HA 3.667 3.667 4.146 -0.479 RESID 66 (S): C 177.385 177.385 176.609 0.776 RESID 66 (S): CA 61.503 61.503 61.227 0.276 RESID 66 (S): CB 61.285 61.285 62.410 -1.125 RESID 66 (S): H 8.972 8.972 8.447 0.525 RESID 67 (E): N 122.775 122.775 122.682 0.093 RESID 67 (E): HA 4.120 4.120 4.028 0.092 RESID 67 (E): C 178.567 178.567 178.833 -0.266 RESID 67 (E): CA 57.843 57.843 59.081 -1.238 RESID 67 (E): CB 29.249 29.249 29.610 -0.360 RESID 67 (E): H 6.799 6.799 7.437 -0.638 RESID 68 (F): N 123.231 123.231 120.673 2.558 RESID 68 (F): HA 3.831 3.831 4.124 -0.293 RESID 68 (F): C 175.936 175.936 177.300 -1.364 RESID 68 (F): CA 61.116 61.116 61.686 -0.570 RESID 68 (F): CB 40.215 40.215 39.441 0.774 RESID 68 (F): H 8.176 8.176 8.847 -0.671 RESID 69 (L): N 118.554 118.554 118.572 -0.018 RESID 69 (L): HA 3.166 3.166 3.938 -0.772 RESID 69 (L): C 179.074 179.074 178.153 0.921 RESID 69 (L): CA 57.132 57.132 57.455 -0.323 RESID 69 (L): CB 41.266 41.266 41.313 -0.047 RESID 69 (L): H 8.626 8.626 7.853 0.773 RESID 70 (A): N 120.878 120.878 120.090 0.788 RESID 70 (A): HA 3.885 3.885 3.836 0.049 RESID 70 (A): C 179.914 179.914 179.017 0.897 RESID 70 (A): CA 54.970 54.970 54.712 0.258 RESID 70 (A): CB 17.777 17.777 18.924 -1.147 RESID 70 (A): H 7.322 7.322 7.439 -0.117 RESID 71 (L): N 118.871 118.871 118.741 0.130 RESID 71 (L): HA 3.928 3.928 3.679 0.249 RESID 71 (L): C 178.009 178.009 179.555 -1.546 RESID 71 (L): CA 57.744 57.744 57.741 0.003 RESID 71 (L): CB 41.412 41.412 41.508 -0.096 RESID 71 (L): H 7.219 7.219 7.738 -0.519 RESID 72 (M): N 113.480 113.480 113.595 -0.115 RESID 72 (M): HA 4.165 4.165 4.208 -0.043 RESID 72 (M): CA 55.413 55.413 57.141 -1.728 RESID 72 (M): CB 31.199 31.199 32.471 -1.272 RESID 72 (M): H 7.486 7.486 7.529 -0.043 RESID 73 (S): HA 4.337 4.337 4.463 -0.126 RESID 73 (S): C 174.241 174.241 175.868 -1.627 RESID 73 (S): CA 59.132 59.132 58.146 0.986 RESID 73 (S): CB 63.649 63.649 63.752 -0.103 RESID 73 (S): H 7.699 7.699 7.979 -0.280 RESID 74 (R): N 121.213 121.213 122.485 -1.272 RESID 74 (R): HA 4.211 4.211 3.957 0.254 RESID 74 (R): C 175.638 175.638 176.767 -1.129 RESID 74 (R): CA 56.850 56.850 58.419 -1.569 RESID 74 (R): CB 30.672 30.672 29.861 0.811 RESID 74 (R): H 7.400 7.400 7.824 -0.424 RESID 75 (Q): N 118.914 118.914 118.644 0.270 RESID 75 (Q): CB 29.315 29.315 27.578 1.736 RESID 75 (Q): H 8.090 8.090 8.242 -0.152 RESID 77 (K): HA 4.387 4.387 4.121 0.266 RESID 77 (K): C 176.410 176.410 177.012 -0.602 RESID 77 (K): CA 56.042 56.042 57.825 -1.784 RESID 77 (K): CB 33.157 33.157 32.460 0.697 RESID 78 (S): N 116.257 116.257 115.640 0.617 RESID 78 (S): HA 4.422 4.422 4.274 0.148 RESID 78 (S): C 174.436 174.436 174.570 -0.134 RESID 78 (S): CA 58.366 58.366 59.419 -1.053 RESID 78 (S): CB 63.855 63.855 62.881 0.974 RESID 78 (S): H 8.332 8.332 7.903 0.429 RESID 79 (N): N 120.267 120.267 123.514 -3.247 RESID 79 (N): HA 4.727 4.727 4.292 0.435 RESID 79 (N): C 174.966 174.966 174.477 0.489 RESID 79 (N): CA 53.467 53.467 54.189 -0.722 RESID 79 (N): CB 38.869 38.869 37.784 1.085 RESID 79 (N): H 8.548 8.548 8.968 -0.420 RESID 80 (D): N 119.659 119.659 115.720 3.939 RESID 80 (D): HA 4.617 4.617 4.362 0.255 RESID 80 (D): C 176.412 176.412 175.014 1.398 RESID 80 (D): CA 54.710 54.710 55.883 -1.173 RESID 80 (D): CB 41.223 41.223 40.075 1.148 RESID 80 (D): H 8.325 8.325 8.260 0.065 RESID 81 (S): N 115.425 115.425 108.166 7.259 RESID 81 (S): HA 4.414 4.414 4.521 -0.107 RESID 81 (S): C 174.733 174.733 172.142 2.591 RESID 81 (S): CA 59.183 59.183 57.542 1.641 RESID 81 (S): CB 63.784 63.784 65.210 -1.426 RESID 81 (S): H 8.256 8.256 7.962 0.294 RESID 82 (E): N 121.456 121.456 119.775 1.681 RESID 82 (E): HA 4.323 4.323 4.163 0.160 RESID 82 (E): C 176.385 176.385 175.810 0.575 RESID 82 (E): CA 56.728 56.728 56.167 0.561 RESID 82 (E): CB 29.872 29.872 30.651 -0.779 RESID 82 (E): H 8.375 8.375 8.735 -0.360 RESID 83 (Q): N 120.069 120.069 117.425 2.644 RESID 83 (Q): HA 4.305 4.305 4.415 -0.110 RESID 83 (Q): C 176.054 176.054 177.565 -1.511 RESID 83 (Q): CA 56.147 56.147 57.744 -1.597 RESID 83 (Q): CB 29.303 29.303 29.745 -0.443 RESID 83 (Q): H 8.233 8.233 8.481 -0.248 RESID 84 (E): N 122.390 122.390 119.511 2.879 RESID 84 (E): HA 4.291 4.291 4.251 0.040 RESID 84 (E): C 177.528 177.528 177.292 0.236 RESID 84 (E): CA 57.198 57.198 58.643 -1.445 RESID 84 (E): CB 30.113 30.113 29.856 0.257 RESID 84 (E): H 8.567 8.567 8.474 0.093 RESID 85 (L): N 122.788 122.788 119.702 3.086 RESID 85 (L): HA 4.195 4.195 4.370 -0.175 RESID 85 (L): CA 56.517 56.517 55.009 1.508 RESID 85 (L): CB 42.416 42.416 41.315 1.101 RESID 85 (L): H 8.434 8.434 7.887 0.547 RESID 86 (L): N 119.558 119.558 119.939 -0.381 RESID 86 (L): HA 4.157 4.157 4.463 -0.306 RESID 86 (L): CA 56.119 56.119 57.350 -1.231 RESID 86 (L): CB 41.558 41.558 42.157 -0.599 RESID 86 (L): H 8.037 8.037 7.658 0.379 RESID 87 (E): N 121.323 121.323 120.425 0.898 RESID 87 (E): HA 3.923 3.923 4.094 -0.171 RESID 87 (E): CA 59.547 59.547 59.183 0.364 RESID 87 (E): CB 29.343 29.343 28.672 0.671 RESID 87 (E): H 8.192 8.192 8.201 -0.009 RESID 88 (A): N 119.942 119.942 121.257 -1.315 RESID 88 (A): HA 4.076 4.076 4.619 -0.543 RESID 88 (A): C 178.281 178.281 177.714 0.567 RESID 88 (A): CA 54.481 54.481 53.289 1.192 RESID 88 (A): CB 18.810 18.810 19.612 -0.802 RESID 88 (A): H 8.363 8.363 8.204 0.159 RESID 89 (F): N 111.807 111.807 117.784 -5.977 RESID 89 (F): HA 4.489 4.489 5.044 -0.555 RESID 89 (F): C 176.632 176.632 175.822 0.810 RESID 89 (F): CA 58.478 58.478 57.007 1.471 RESID 89 (F): CB 38.642 38.642 39.884 -1.242 RESID 89 (F): H 7.855 7.855 7.939 -0.084 RESID 90 (K): N 120.375 120.375 121.505 -1.130 RESID 90 (K): HA 3.998 3.998 4.395 -0.397 RESID 90 (K): C 178.490 178.490 178.262 0.228 RESID 90 (K): CA 59.994 59.994 58.125 1.869 RESID 90 (K): CB 31.914 31.914 32.643 -0.729 RESID 90 (K): H 7.957 7.957 8.257 -0.300 RESID 91 (V): N 116.643 116.643 120.753 -4.110 RESID 91 (V): HA 3.874 3.874 3.714 0.160 RESID 91 (V): C 175.413 175.413 176.316 -0.903 RESID 91 (V): CA 63.693 63.693 65.190 -1.497 RESID 91 (V): CB 31.234 31.234 30.706 0.528 RESID 91 (V): H 7.389 7.389 8.271 -0.882 RESID 92 (F): N 115.769 115.769 113.156 2.613 RESID 92 (F): HA 4.520 4.520 4.299 0.221 RESID 92 (F): CA 59.175 59.175 59.229 -0.054 RESID 92 (F): CB 40.234 40.234 38.849 1.385 RESID 92 (F): H 7.534 7.534 7.745 -0.211 RESID 93 (D): N 115.397 115.397 118.978 -3.581 RESID 93 (D): HA 4.858 4.858 5.148 -0.290 RESID 93 (D): C 177.421 177.421 176.915 0.506 RESID 93 (D): CA 52.466 52.466 52.492 -0.026 RESID 93 (D): CB 38.980 38.980 40.603 -1.623 RESID 93 (D): H 7.543 7.543 8.047 -0.504 RESID 94 (K): N 125.591 125.591 125.172 0.419 RESID 94 (K): HA 4.079 4.079 4.278 -0.199 RESID 94 (K): C 177.856 177.856 177.230 0.626 RESID 94 (K): CA 57.930 57.930 57.135 0.795 RESID 94 (K): CB 32.394 32.394 32.623 -0.229 RESID 94 (K): H 7.873 7.873 8.432 -0.559 RESID 95 (N): N 112.796 112.796 116.357 -3.561 RESID 95 (N): HA 4.797 4.797 4.756 0.041 RESID 95 (N): C 176.619 176.619 175.499 1.120 RESID 95 (N): CA 51.910 51.910 52.492 -0.582 RESID 95 (N): CB 37.276 37.276 37.376 -0.099 RESID 95 (N): H 8.272 8.272 7.790 0.482 RESID 96 (G): N 109.132 109.132 107.961 1.171 RESID 96 (G): C 174.799 174.799 174.376 0.423 RESID 96 (G): CA 47.571 47.571 46.734 0.837 RESID 96 (G): H 7.654 7.654 7.604 0.050 RESID 97 (D): N 118.796 118.796 120.160 -1.364 RESID 97 (D): HA 4.530 4.530 4.577 -0.047 RESID 97 (D): C 177.137 177.137 177.574 -0.437 RESID 97 (D): CA 53.392 53.392 53.424 -0.032 RESID 97 (D): CB 40.389 40.389 41.380 -0.991 RESID 97 (D): H 8.090 8.090 8.225 -0.135 RESID 98 (G): N 112.962 112.962 106.910 6.052 RESID 98 (G): C 172.142 172.142 173.525 -1.383 RESID 98 (G): CA 45.724 45.724 45.613 0.111 RESID 98 (G): H 10.329 10.329 8.475 1.854 RESID 99 (L): N 119.691 119.691 122.718 -3.027 RESID 99 (L): HA 4.762 4.762 4.750 0.012 RESID 99 (L): C 176.162 176.162 174.791 1.371 RESID 99 (L): CA 52.824 52.824 53.798 -0.974 RESID 99 (L): CB 44.782 44.782 44.904 -0.122 RESID 99 (L): H 8.000 8.000 7.857 0.143 RESID 100 (I): N 127.464 127.464 117.969 9.495 RESID 100 (I): HA 4.674 4.674 4.726 -0.052 RESID 100 (I): C 175.006 175.006 174.524 0.482 RESID 100 (I): CA 60.420 60.420 58.606 1.814 RESID 100 (I): CB 37.811 37.811 41.036 -3.225 RESID 100 (I): H 9.491 9.491 8.111 1.380 RESID 101 (S): N 123.104 123.104 118.743 4.361 RESID 101 (S): HA 4.770 4.770 4.862 -0.092 RESID 101 (S): C 174.847 174.847 175.212 -0.365 RESID 101 (S): CA 55.854 55.854 56.855 -1.001 RESID 101 (S): CB 65.994 65.994 65.434 0.560 RESID 101 (S): H 9.058 9.058 8.121 0.937 RESID 102 (A): N 124.316 124.316 123.804 0.512 RESID 102 (A): HA 3.616 3.616 3.904 -0.288 RESID 102 (A): C 179.388 179.388 179.090 0.298 RESID 102 (A): CA 55.724 55.724 54.430 1.294 RESID 102 (A): CB 17.315 17.315 17.581 -0.266 RESID 102 (A): H 8.587 8.587 8.392 0.195 RESID 103 (A): N 118.346 118.346 120.643 -2.297 RESID 103 (A): HA 4.000 4.000 3.773 0.227 RESID 103 (A): C 181.188 181.188 179.824 1.364 RESID 103 (A): CA 55.058 55.058 54.706 0.352 RESID 103 (A): CB 18.389 18.389 17.937 0.452 RESID 103 (A): H 8.266 8.266 8.391 -0.125 RESID 104 (E): N 120.568 120.568 119.241 1.327 RESID 104 (E): HA 4.056 4.056 4.105 -0.049 RESID 104 (E): C 178.762 178.762 179.292 -0.530 RESID 104 (E): CA 59.968 59.968 59.254 0.714 RESID 104 (E): CB 28.911 28.911 29.294 -0.384 RESID 104 (E): H 7.928 7.928 8.781 -0.853 RESID 105 (L): N 117.903 117.903 118.744 -0.841 RESID 105 (L): HA 4.029 4.029 4.374 -0.345 RESID 105 (L): C 178.497 178.497 177.305 1.192 RESID 105 (L): CA 58.453 58.453 56.697 1.756 RESID 105 (L): CB 43.192 43.192 42.075 1.117 RESID 105 (L): H 7.926 7.926 7.848 0.078 RESID 106 (K): N 115.836 115.836 116.216 -0.380 RESID 106 (K): HA 3.799 3.799 4.323 -0.524 RESID 106 (K): C 179.102 179.102 177.422 1.680 RESID 106 (K): CA 60.172 60.172 57.341 2.831 RESID 106 (K): CB 32.610 32.610 32.512 0.098 RESID 106 (K): H 8.337 8.337 7.788 0.549 RESID 107 (H): N 119.620 119.620 117.809 1.811 RESID 107 (H): HA 4.254 4.254 4.661 -0.407 RESID 107 (H): C 178.167 178.167 177.071 1.096 RESID 107 (H): CA 59.928 59.928 56.931 2.997 RESID 107 (H): CB 30.584 30.584 30.618 -0.034 RESID 107 (H): H 8.502 8.502 7.948 0.554 RESID 108 (V): N 118.595 118.595 118.659 -0.064 RESID 108 (V): HA 3.656 3.656 3.896 -0.240 RESID 108 (V): C 178.608 178.608 177.400 1.208 RESID 108 (V): CA 66.356 66.356 65.780 0.576 RESID 108 (V): CB 32.315 32.315 31.145 1.170 RESID 108 (V): H 8.348 8.348 7.320 1.028 RESID 109 (L): N 116.755 116.755 116.871 -0.116 RESID 109 (L): HA 4.144 4.144 4.000 0.144 RESID 109 (L): C 179.267 179.267 177.700 1.567 RESID 109 (L): CA 57.454 57.454 57.571 -0.117 RESID 109 (L): CB 42.103 42.103 41.492 0.611 RESID 109 (L): H 8.251 8.251 7.922 0.329 RESID 110 (T): N 111.046 111.046 107.016 4.030 RESID 110 (T): HA 4.256 4.256 4.329 -0.073 RESID 110 (T): C 175.897 175.897 175.870 0.027 RESID 110 (T): CA 64.465 64.465 62.847 1.618 RESID 110 (T): CB 69.431 69.431 69.953 -0.522 RESID 110 (T): H 8.085 8.085 7.589 0.496 RESID 111 (S): N 117.074 117.074 118.477 -1.403 RESID 111 (S): HA 4.406 4.406 4.199 0.207 RESID 111 (S): C 175.051 175.051 175.524 -0.473 RESID 111 (S): CA 59.968 59.968 61.526 -1.558 RESID 111 (S): CB 63.391 63.391 63.685 -0.294 RESID 111 (S): H 7.681 7.681 7.721 -0.040 RESID 112 (I): N 119.783 119.783 116.793 2.990 RESID 112 (I): HA 4.091 4.091 3.763 0.328 RESID 112 (I): C 177.040 177.040 175.496 1.544 RESID 112 (I): CA 62.524 62.524 61.535 0.988 RESID 112 (I): CB 38.344 38.344 35.139 3.205 RESID 112 (I): H 7.444 7.444 7.842 -0.398 RESID 113 (G): N 110.432 110.432 107.388 3.044 RESID 113 (G): C 174.442 174.442 174.586 -0.144 RESID 113 (G): CA 45.643 45.643 45.327 0.316 RESID 113 (G): H 8.148 8.148 8.092 0.056 RESID 114 (E): N 120.374 120.374 124.076 -3.702 RESID 114 (E): HA 4.266 4.266 4.229 0.037 RESID 114 (E): C 176.556 176.556 176.644 -0.088 RESID 114 (E): CA 56.773 56.773 55.904 0.869 RESID 114 (E): CB 30.290 30.290 30.953 -0.663 RESID 114 (E): H 8.092 8.092 8.147 -0.055 RESID 115 (K): N 121.383 121.383 116.492 4.891 RESID 115 (K): HA 4.335 4.335 3.984 0.351 RESID 115 (K): C 176.654 176.654 175.470 1.184 RESID 115 (K): CA 56.299 56.299 56.944 -0.645 RESID 115 (K): CB 32.839 32.839 30.731 2.108 RESID 115 (K): H 8.221 8.221 8.537 -0.316 RESID 116 (L): N 123.146 123.146 121.414 1.732 RESID 116 (L): HA 4.421 4.421 4.130 0.291 RESID 116 (L): C 177.677 177.677 177.325 0.352 RESID 116 (L): CA 55.320 55.320 56.034 -0.714 RESID 116 (L): CB 42.309 42.309 42.309 -0.000 RESID 116 (L): H 8.265 8.265 8.021 0.244 RESID 117 (T): N 113.859 113.859 115.906 -2.047 RESID 117 (T): HA 4.337 4.337 4.571 -0.234 RESID 117 (T): C 174.535 174.535 173.803 0.732 RESID 117 (T): CA 61.824 61.824 60.157 1.667 RESID 117 (T): CB 70.096 70.096 71.317 -1.221 RESID 117 (T): H 8.182 8.182 7.817 0.365 RESID 118 (D): N 122.049 122.049 117.984 4.065 RESID 118 (D): HA 4.533 4.533 5.118 -0.585 RESID 118 (D): C 176.728 176.728 177.417 -0.689 RESID 118 (D): CA 55.218 55.218 54.913 0.305 RESID 118 (D): CB 40.852 40.852 41.395 -0.543 RESID 118 (D): H 8.367 8.367 8.546 -0.179 RESID 119 (A): N 123.432 123.432 120.557 2.875 RESID 119 (A): HA 4.219 4.219 4.421 -0.202 RESID 119 (A): C 178.486 178.486 178.311 0.175 RESID 119 (A): CA 53.433 53.433 53.179 0.254 RESID 119 (A): CB 19.075 19.075 18.540 0.536 RESID 119 (A): H 8.206 8.206 7.768 0.438 RESID 120 (E): N 118.592 118.592 116.888 1.704 RESID 120 (E): HA 4.182 4.182 3.969 0.213 RESID 120 (E): C 177.133 177.133 177.454 -0.321 RESID 120 (E): CA 57.105 57.105 58.960 -1.855 RESID 120 (E): CB 30.052 30.052 29.570 0.482 RESID 120 (E): H 8.187 8.187 8.363 -0.176 RESID 121 (L): N 121.427 121.427 112.862 8.565 RESID 121 (L): HA 4.204 4.204 4.484 -0.280 RESID 121 (L): C 177.710 177.710 177.587 0.123 RESID 121 (L): CA 55.752 55.752 55.242 0.510 RESID 121 (L): CB 42.258 42.258 43.261 -1.003 RESID 121 (L): H 8.020 8.020 7.390 0.630 RESID 122 (E): N 119.850 119.850 122.321 -2.471 RESID 122 (E): HA 4.127 4.127 4.095 0.032 RESID 122 (E): C 176.518 176.518 175.412 1.106 RESID 122 (E): CA 57.014 57.014 57.997 -0.983 RESID 122 (E): CB 30.056 30.056 29.160 0.896 RESID 122 (E): H 8.118 8.118 8.184 -0.066 RESID 123 (H): N 118.817 118.817 120.885 -2.068 RESID 123 (H): CA 56.259 56.259 53.538 2.721 RESID 123 (H): H 8.106 8.106 8.528 -0.422 N HA C CA CB H RESID 3 (N): ----- -0.026 0.533 0.573 -0.252 ----- RESID 4 (L): -3.368 0.071 0.924 0.037 1.065 -0.337 RESID 5 (T): -1.178 -0.249 0.519 0.964 -0.311 0.745 RESID 6 (E): -0.193 0.092 0.943 0.526 -0.010 0.064 RESID 7 (E): 0.035 0.001 -0.467 1.321 0.244 1.035 RESID 8 (Q): 0.372 0.014 0.761 0.114 0.867 0.170 RESID 9 (I): 1.749 0.178 -0.047 1.129 0.770 -0.144 RESID 10 (A): -0.580 0.072 1.018 0.025 -0.122 0.206 RESID 11 (E): -0.167 0.171 0.943 0.354 0.299 -0.571 RESID 12 (F): -1.243 0.380 0.682 0.686 0.270 0.402 RESID 13 (K): 5.149 -0.223 -0.268 0.257 -0.523 0.041 RESID 14 (E): 0.161 -0.243 0.795 0.681 -0.208 -0.525 RESID 15 (A): -2.984 0.028 -0.822 -0.075 0.695 -0.555 RESID 16 (F): 1.437 -0.674 0.588 1.755 0.414 0.218 RESID 17 (A): -3.874 -0.029 -0.126 -0.298 -0.195 0.277 RESID 18 (L): -2.081 -0.004 -0.090 -0.810 0.612 -1.053 RESID 19 (F): 1.102 -0.174 0.527 -0.720 1.700 -0.500 RESID 20 (D): -1.901 -0.089 0.269 -3.572 -2.909 -0.683 RESID 21 (K): -1.686 -0.226 0.130 0.291 -0.510 -1.217 RESID 22 (D): -0.902 0.005 0.209 -1.098 -1.354 -0.101 RESID 23 (N): -1.878 -0.092 0.048 0.298 1.263 -0.637 RESID 24 (N): 0.358 0.116 1.004 -0.964 -0.773 -0.497 RESID 25 (G): 6.833 ----- -0.335 0.693 ----- 1.883 RESID 26 (S): -3.881 -0.194 -1.342 -0.007 1.238 0.197 RESID 27 (I): 0.468 0.492 0.589 -0.528 -2.010 1.745 RESID 28 (S): 5.997 -0.444 -0.517 1.777 1.245 0.916 RESID 29 (S): -4.736 -0.026 0.144 0.646 -0.730 0.336 RESID 30 (S): -1.777 0.235 1.707 -0.411 -0.711 0.470 RESID 31 (E): 3.715 0.037 0.536 0.380 -0.181 -0.260 RESID 32 (L): 0.037 -0.045 0.151 0.817 0.513 0.301 RESID 33 (A): -0.211 -0.049 -0.192 0.460 0.506 0.277 RESID 34 (T): -0.299 -0.117 0.659 -0.232 -0.067 0.156 RESID 35 (V): 1.193 -0.026 1.383 0.382 -0.152 -0.407 RESID 36 (M): -1.654 -0.219 0.147 2.489 1.537 0.248 RESID 37 (R): 0.217 0.614 2.689 -0.023 0.742 0.336 RESID 38 (S): 4.796 0.093 -1.699 1.494 -0.382 0.956 RESID 39 (L): -0.688 0.402 -1.488 -3.372 -0.406 -0.437 RESID 40 (G): 2.936 ----- 0.830 0.094 ----- -0.151 RESID 41 (L): 1.938 -0.400 1.037 0.735 -1.045 0.202 RESID 42 (S): -2.768 -0.008 ----- -0.150 -0.975 0.370 RESID 43 (P): ----- 0.134 1.304 -0.293 -0.338 ----- RESID 44 (S): 1.135 0.118 -1.131 -1.273 1.063 0.711 RESID 45 (E): -4.576 0.109 0.608 -0.387 -0.456 -0.088 RESID 46 (A): 0.569 0.015 -0.069 0.360 0.275 0.070 RESID 47 (E): 0.015 -0.058 1.627 0.169 0.489 0.216 RESID 48 (V): -0.204 -0.170 -0.244 0.958 -0.150 -0.233 RESID 49 (N): 0.775 0.066 1.056 -0.121 -0.027 -0.251 RESID 50 (D): 0.077 -0.032 -0.077 0.926 -0.844 0.965 RESID 51 (L): 1.506 -0.154 -0.297 0.874 0.200 0.280 RESID 52 (M): 1.811 -0.308 0.486 1.262 -1.488 -0.041 RESID 53 (N): -3.429 0.041 0.627 -0.947 -1.098 -0.080 RESID 54 (E): 0.061 0.087 -1.301 -1.022 0.364 0.060 RESID 55 (I): -1.400 -0.013 0.399 -0.275 1.714 0.168 RESID 56 (D): -1.785 -0.343 -0.410 -0.549 -0.034 0.689 RESID 57 (V): 2.792 0.047 0.646 0.145 0.681 -0.365 RESID 58 (D): -1.491 -0.055 0.849 -0.016 -1.278 0.174 RESID 59 (G): -0.625 ----- -0.433 1.675 ----- -0.615 RESID 60 (N): 0.593 0.199 1.199 -0.237 -1.536 -0.362 RESID 61 (H): 4.263 -0.518 -0.951 -0.302 0.055 2.108 RESID 62 (Q): -3.490 -0.651 -0.138 -0.512 -1.139 -1.377 RESID 63 (I): -1.223 0.332 0.536 1.723 1.810 0.336 RESID 64 (E): 1.381 0.323 0.839 2.098 -0.739 -0.047 RESID 65 (F): 1.204 -0.719 -0.487 0.648 -1.413 0.467 RESID 66 (S): -1.657 -0.479 0.776 0.276 -1.125 0.525 RESID 67 (E): 0.093 0.092 -0.266 -1.238 -0.360 -0.638 RESID 68 (F): 2.558 -0.293 -1.364 -0.570 0.774 -0.671 RESID 69 (L): -0.018 -0.772 0.921 -0.323 -0.047 0.773 RESID 70 (A): 0.788 0.049 0.897 0.258 -1.147 -0.117 RESID 71 (L): 0.130 0.249 -1.546 0.003 -0.096 -0.519 RESID 72 (M): -0.115 -0.043 ----- -1.728 -1.272 -0.043 RESID 73 (S): ----- -0.126 -1.627 0.986 -0.103 -0.280 RESID 74 (R): -1.272 0.254 -1.129 -1.569 0.811 -0.424 RESID 75 (Q): 0.270 ----- ----- ----- 1.736 -0.152 RESID 77 (K): ----- 0.266 -0.602 -1.784 0.697 ----- RESID 78 (S): 0.617 0.148 -0.134 -1.053 0.974 0.429 RESID 79 (N): -3.247 0.435 0.489 -0.722 1.085 -0.420 RESID 80 (D): 3.939 0.255 1.398 -1.173 1.148 0.065 RESID 81 (S): 7.259 -0.107 2.591 1.641 -1.426 0.294 RESID 82 (E): 1.681 0.160 0.575 0.561 -0.779 -0.360 RESID 83 (Q): 2.644 -0.110 -1.511 -1.597 -0.443 -0.248 RESID 84 (E): 2.879 0.040 0.236 -1.445 0.257 0.093 RESID 85 (L): 3.086 -0.175 ----- 1.508 1.101 0.547 RESID 86 (L): -0.381 -0.306 ----- -1.231 -0.599 0.379 RESID 87 (E): 0.898 -0.171 ----- 0.364 0.671 -0.009 RESID 88 (A): -1.315 -0.543 0.567 1.192 -0.802 0.159 RESID 89 (F): -5.977 -0.555 0.810 1.471 -1.242 -0.084 RESID 90 (K): -1.130 -0.397 0.228 1.869 -0.729 -0.300 RESID 91 (V): -4.110 0.160 -0.903 -1.497 0.528 -0.882 RESID 92 (F): 2.613 0.221 ----- -0.054 1.385 -0.211 RESID 93 (D): -3.581 -0.290 0.506 -0.026 -1.623 -0.504 RESID 94 (K): 0.419 -0.199 0.626 0.795 -0.229 -0.559 RESID 95 (N): -3.561 0.041 1.120 -0.582 -0.099 0.482 RESID 96 (G): 1.171 ----- 0.423 0.837 ----- 0.050 RESID 97 (D): -1.364 -0.047 -0.437 -0.032 -0.991 -0.135 RESID 98 (G): 6.052 ----- -1.383 0.111 ----- 1.854 RESID 99 (L): -3.027 0.012 1.371 -0.974 -0.122 0.143 RESID 100 (I): 9.495 -0.052 0.482 1.814 -3.225 1.380 RESID 101 (S): 4.361 -0.092 -0.365 -1.001 0.560 0.937 RESID 102 (A): 0.512 -0.288 0.298 1.294 -0.266 0.195 RESID 103 (A): -2.297 0.227 1.364 0.352 0.452 -0.125 RESID 104 (E): 1.327 -0.049 -0.530 0.714 -0.384 -0.853 RESID 105 (L): -0.841 -0.345 1.192 1.756 1.117 0.078 RESID 106 (K): -0.380 -0.524 1.680 2.831 0.098 0.549 RESID 107 (H): 1.811 -0.407 1.096 2.997 -0.034 0.554 RESID 108 (V): -0.064 -0.240 1.208 0.576 1.170 1.028 RESID 109 (L): -0.116 0.144 1.567 -0.117 0.611 0.329 RESID 110 (T): 4.030 -0.073 0.027 1.618 -0.522 0.496 RESID 111 (S): -1.403 0.207 -0.473 -1.558 -0.294 -0.040 RESID 112 (I): 2.990 0.328 1.544 0.988 3.205 -0.398 RESID 113 (G): 3.044 ----- -0.144 0.316 ----- 0.056 RESID 114 (E): -3.702 0.037 -0.088 0.869 -0.663 -0.055 RESID 115 (K): 4.891 0.351 1.184 -0.645 2.108 -0.316 RESID 116 (L): 1.732 0.291 0.352 -0.714 -0.000 0.244 RESID 117 (T): -2.047 -0.234 0.732 1.667 -1.221 0.365 RESID 118 (D): 4.065 -0.585 -0.689 0.305 -0.543 -0.179 RESID 119 (A): 2.875 -0.202 0.175 0.254 0.536 0.438 RESID 120 (E): 1.704 0.213 -0.321 -1.855 0.482 -0.176 RESID 121 (L): 8.565 -0.280 0.123 0.510 -1.003 0.630 RESID 122 (E): -2.471 0.032 1.106 -0.983 0.896 -0.066 RESID 123 (H): -2.068 ----- ----- 2.721 ----- -0.422 DATA CS_STAT_INFO N RMS: 2.837 ppm Count: 116 Average Difference: -0.351 +/- 2.827 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 125 Average Difference: 0.015 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 112 Average Difference: -0.278 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 120 Average Difference: -0.178 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 114 Average Difference: 0.011 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 117 Average Difference: -0.087 +/- 0.594 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.571 -0.064 RESID 2 (S): CA 58.342 58.342 58.294 0.048 RESID 2 (S): CB 63.883 63.883 62.612 1.271 RESID 3 (N): HA 4.764 4.764 4.937 -0.173 RESID 3 (N): C 174.784 174.784 173.976 0.808 RESID 3 (N): CA 53.125 53.125 52.314 0.811 RESID 3 (N): CB 38.893 38.893 41.085 -2.192 RESID 4 (L): N 121.466 121.466 121.306 0.160 RESID 4 (L): HA 4.700 4.700 4.603 0.097 RESID 4 (L): C 177.665 177.665 176.656 1.009 RESID 4 (L): CA 54.512 54.512 54.915 -0.403 RESID 4 (L): CB 43.639 43.639 42.747 0.892 RESID 4 (L): H 8.097 8.097 8.515 -0.418 RESID 5 (T): N 112.990 112.990 114.561 -1.571 RESID 5 (T): HA 4.481 4.481 4.565 -0.084 RESID 5 (T): C 175.474 175.474 175.130 0.344 RESID 5 (T): CA 60.528 60.528 59.796 0.732 RESID 5 (T): CB 71.244 71.244 71.453 -0.209 RESID 5 (T): H 8.778 8.778 7.786 0.992 RESID 6 (E): N 120.343 120.343 120.380 -0.037 RESID 6 (E): HA 4.002 4.002 3.944 0.058 RESID 6 (E): C 179.568 179.568 178.477 1.091 RESID 6 (E): CA 60.176 60.176 60.109 0.067 RESID 6 (E): CB 29.225 29.225 29.262 -0.038 RESID 6 (E): H 9.078 9.078 8.897 0.181 RESID 7 (E): N 119.544 119.544 120.218 -0.674 RESID 7 (E): HA 4.111 4.111 3.905 0.206 RESID 7 (E): C 179.170 179.170 178.983 0.187 RESID 7 (E): CA 60.037 60.037 59.160 0.877 RESID 7 (E): CB 29.117 29.117 29.420 -0.303 RESID 7 (E): H 8.820 8.820 7.636 1.184 RESID 8 (Q): N 119.824 119.824 118.388 1.436 RESID 8 (Q): HA 4.164 4.164 3.660 0.504 RESID 8 (Q): C 179.652 179.652 177.927 1.725 RESID 8 (Q): CA 58.752 58.752 58.152 0.600 RESID 8 (Q): CB 29.739 29.739 28.263 1.476 RESID 8 (Q): H 7.812 7.812 7.295 0.517 RESID 9 (I): N 120.978 120.978 120.216 0.762 RESID 9 (I): HA 3.852 3.852 3.436 0.416 RESID 9 (I): C 177.899 177.899 177.991 -0.092 RESID 9 (I): CA 66.576 66.576 65.457 1.119 RESID 9 (I): CB 37.989 37.989 37.553 0.436 RESID 9 (I): H 8.634 8.634 8.398 0.236 RESID 10 (A): N 121.528 121.528 120.397 1.131 RESID 10 (A): HA 4.106 4.106 3.943 0.163 RESID 10 (A): C 180.886 180.886 179.807 1.079 RESID 10 (A): CA 55.418 55.418 55.530 -0.112 RESID 10 (A): CB 17.775 17.775 17.821 -0.046 RESID 10 (A): H 8.142 8.142 7.979 0.163 RESID 11 (E): N 118.807 118.807 119.141 -0.334 RESID 11 (E): HA 4.214 4.214 4.073 0.141 RESID 11 (E): C 180.292 180.292 179.352 0.940 RESID 11 (E): CA 59.364 59.364 58.948 0.416 RESID 11 (E): CB 29.788 29.788 29.140 0.648 RESID 11 (E): H 7.810 7.810 7.659 0.151 RESID 12 (F): N 118.671 118.671 119.094 -0.423 RESID 12 (F): HA 4.647 4.647 4.316 0.331 RESID 12 (F): C 179.032 179.032 178.585 0.447 RESID 12 (F): CA 63.160 63.160 59.613 3.547 RESID 12 (F): CB 39.015 39.015 37.694 1.321 RESID 12 (F): H 8.432 8.432 8.211 0.221 RESID 13 (K): N 123.536 123.536 118.288 5.248 RESID 13 (K): HA 3.840 3.840 4.124 -0.284 RESID 13 (K): C 179.114 179.114 179.157 -0.043 RESID 13 (K): CA 60.088 60.088 60.135 -0.047 RESID 13 (K): CB 31.652 31.652 32.207 -0.555 RESID 13 (K): H 8.981 8.981 8.786 0.195 RESID 14 (E): N 119.691 119.691 119.551 0.140 RESID 14 (E): HA 4.097 4.097 4.338 -0.241 RESID 14 (E): C 179.285 179.285 178.736 0.549 RESID 14 (E): CA 59.245 59.245 58.721 0.524 RESID 14 (E): CB 29.641 29.641 29.667 -0.026 RESID 14 (E): H 7.737 7.737 8.381 -0.644 RESID 15 (A): N 120.127 120.127 122.677 -2.550 RESID 15 (A): HA 4.167 4.167 4.238 -0.071 RESID 15 (A): C 178.607 178.607 179.873 -1.266 RESID 15 (A): CA 55.059 55.059 55.106 -0.047 RESID 15 (A): CB 19.131 19.131 18.559 0.572 RESID 15 (A): H 7.747 7.747 8.538 -0.791 RESID 16 (F): N 119.058 119.058 118.416 0.642 RESID 16 (F): HA 3.307 3.307 4.320 -1.013 RESID 16 (F): C 177.236 177.236 177.144 0.092 RESID 16 (F): CA 61.705 61.705 60.168 1.537 RESID 16 (F): CB 39.752 39.752 39.556 0.196 RESID 16 (F): H 8.908 8.908 8.668 0.240 RESID 17 (A): N 119.352 119.352 122.609 -3.257 RESID 17 (A): HA 4.123 4.123 4.290 -0.167 RESID 17 (A): C 178.680 178.680 178.666 0.014 RESID 17 (A): CA 54.539 54.539 54.562 -0.023 RESID 17 (A): CB 18.215 18.215 18.424 -0.209 RESID 17 (A): H 7.877 7.877 7.887 -0.010 RESID 18 (L): N 115.281 115.281 118.061 -2.780 RESID 18 (L): HA 4.055 4.055 4.061 -0.006 RESID 18 (L): C 178.393 178.393 178.284 0.109 RESID 18 (L): CA 56.642 56.642 57.593 -0.951 RESID 18 (L): CB 41.743 41.743 41.645 0.098 RESID 18 (L): H 7.369 7.369 8.145 -0.776 RESID 19 (F): N 115.719 115.719 115.463 0.256 RESID 19 (F): HA 4.209 4.209 4.355 -0.146 RESID 19 (F): C 176.704 176.704 176.235 0.469 RESID 19 (F): CA 59.233 59.233 59.936 -0.703 RESID 19 (F): CB 41.670 41.670 39.972 1.698 RESID 19 (F): H 7.468 7.468 7.955 -0.487 RESID 20 (D): N 117.209 117.209 118.988 -1.779 RESID 20 (D): HA 4.461 4.461 4.383 0.078 RESID 20 (D): C 176.557 176.557 176.305 0.252 RESID 20 (D): CA 52.245 52.245 55.497 -3.252 RESID 20 (D): CB 39.147 39.147 41.853 -2.706 RESID 20 (D): H 7.488 7.488 7.758 -0.270 RESID 21 (K): N 124.086 124.086 124.673 -0.587 RESID 21 (K): HA 3.998 3.998 4.186 -0.188 RESID 21 (K): C 177.844 177.844 177.429 0.415 RESID 21 (K): CA 58.308 58.308 58.304 0.004 RESID 21 (K): CB 32.452 32.452 32.735 -0.283 RESID 21 (K): H 7.376 7.376 8.648 -1.272 RESID 22 (D): N 114.097 114.097 115.687 -1.590 RESID 22 (D): HA 4.604 4.604 4.590 0.014 RESID 22 (D): C 176.349 176.349 175.909 0.440 RESID 22 (D): CA 52.703 52.703 53.200 -0.497 RESID 22 (D): CB 39.355 39.355 40.121 -0.766 RESID 22 (D): H 8.113 8.113 8.245 -0.132 RESID 23 (N): N 115.562 115.562 118.276 -2.714 RESID 23 (N): HA 4.395 4.395 4.638 -0.243 RESID 23 (N): C 174.864 174.864 175.121 -0.257 RESID 23 (N): CA 54.400 54.400 53.549 0.851 RESID 23 (N): CB 37.924 37.924 37.754 0.170 RESID 23 (N): H 8.048 8.048 8.345 -0.297 RESID 24 (N): N 117.615 117.615 116.683 0.932 RESID 24 (N): HA 4.835 4.835 4.715 0.120 RESID 24 (N): C 177.445 177.445 175.959 1.486 RESID 24 (N): CA 52.415 52.415 53.089 -0.674 RESID 24 (N): CB 38.481 38.481 39.231 -0.750 RESID 24 (N): H 8.517 8.517 8.830 -0.313 RESID 25 (G): N 114.308 114.308 107.167 7.141 RESID 25 (G): C 173.105 173.105 173.411 -0.306 RESID 25 (G): CA 45.480 45.480 45.290 0.190 RESID 25 (G): H 10.729 10.729 8.043 2.686 RESID 26 (S): N 113.267 113.267 116.901 -3.634 RESID 26 (S): HA 5.330 5.330 5.557 -0.227 RESID 26 (S): C 172.610 172.610 174.042 -1.432 RESID 26 (S): CA 57.375 57.375 57.233 0.143 RESID 26 (S): CB 66.504 66.504 65.282 1.222 RESID 26 (S): H 7.773 7.773 7.569 0.204 RESID 27 (I): N 127.124 127.124 125.600 1.524 RESID 27 (I): HA 4.888 4.888 4.496 0.392 RESID 27 (I): C 175.876 175.876 175.223 0.653 RESID 27 (I): CA 60.036 60.036 60.546 -0.510 RESID 27 (I): CB 38.896 38.896 40.312 -1.416 RESID 27 (I): H 9.848 9.848 8.550 1.298 RESID 28 (S): N 124.825 124.825 120.530 4.295 RESID 28 (S): HA 4.771 4.771 5.266 -0.495 RESID 28 (S): C 175.395 175.395 175.383 0.012 RESID 28 (S): CA 56.680 56.680 55.697 0.983 RESID 28 (S): CB 66.154 66.154 65.447 0.707 RESID 28 (S): H 9.347 9.347 8.838 0.509 RESID 29 (S): N 116.882 116.882 119.846 -2.964 RESID 29 (S): HA 4.144 4.144 4.324 -0.180 RESID 29 (S): C 176.516 176.516 176.361 0.155 RESID 29 (S): CA 62.634 62.634 60.365 2.269 RESID 29 (S): CB 62.227 62.227 62.898 -0.670 RESID 29 (S): H 9.604 9.604 9.193 0.411 RESID 30 (S): N 116.141 116.141 116.940 -0.799 RESID 30 (S): HA 4.327 4.327 4.178 0.149 RESID 30 (S): C 177.965 177.965 175.935 2.030 RESID 30 (S): CA 61.341 61.341 61.771 -0.430 RESID 30 (S): CB 62.429 62.429 63.111 -0.682 RESID 30 (S): H 8.184 8.184 7.604 0.580 RESID 31 (E): N 124.933 124.933 119.959 4.974 RESID 31 (E): HA 4.091 4.091 4.212 -0.121 RESID 31 (E): C 179.355 179.355 178.065 1.290 RESID 31 (E): CA 59.442 59.442 58.874 0.568 RESID 31 (E): CB 29.335 29.335 29.779 -0.444 RESID 31 (E): H 7.973 7.973 7.803 0.170 RESID 32 (L): N 120.778 120.778 120.711 0.067 RESID 32 (L): HA 4.167 4.167 4.224 -0.057 RESID 32 (L): C 178.364 178.364 178.968 -0.604 RESID 32 (L): CA 58.347 58.347 57.244 1.103 RESID 32 (L): CB 42.111 42.111 41.412 0.699 RESID 32 (L): H 8.616 8.616 8.430 0.186 RESID 33 (A): N 120.423 120.423 120.834 -0.411 RESID 33 (A): HA 3.876 3.876 4.073 -0.197 RESID 33 (A): C 179.394 179.394 179.384 0.010 RESID 33 (A): CA 55.788 55.788 55.209 0.579 RESID 33 (A): CB 18.518 18.518 18.120 0.398 RESID 33 (A): H 8.688 8.688 8.396 0.292 RESID 34 (T): N 114.299 114.299 113.423 0.876 RESID 34 (T): HA 3.902 3.902 4.130 -0.228 RESID 34 (T): C 177.161 177.161 175.657 1.504 RESID 34 (T): CA 67.173 67.173 66.081 1.092 RESID 34 (T): CB 68.712 68.712 68.677 0.035 RESID 34 (T): H 8.219 8.219 7.687 0.532 RESID 35 (V): N 122.638 122.638 119.682 2.956 RESID 35 (V): HA 3.584 3.584 3.687 -0.103 RESID 35 (V): C 178.403 178.403 178.086 0.317 RESID 35 (V): CA 66.884 66.884 65.495 1.389 RESID 35 (V): CB 31.361 31.361 31.606 -0.245 RESID 35 (V): H 7.791 7.791 8.044 -0.253 RESID 36 (M): N 117.307 117.307 119.495 -2.188 RESID 36 (M): HA 3.906 3.906 4.008 -0.102 RESID 36 (M): C 178.456 178.456 178.057 0.399 RESID 36 (M): CA 59.787 59.787 59.157 0.629 RESID 36 (M): CB 32.548 32.548 31.918 0.630 RESID 36 (M): H 8.308 8.308 7.657 0.651 RESID 37 (R): N 118.384 118.384 116.050 2.334 RESID 37 (R): HA 4.757 4.757 4.119 0.638 RESID 37 (R): C 181.371 181.371 178.089 3.282 RESID 37 (R): CA 58.887 58.887 58.293 0.594 RESID 37 (R): CB 30.098 30.098 29.431 0.667 RESID 37 (R): H 8.634 8.634 7.883 0.751 RESID 38 (S): N 118.916 118.916 113.009 5.907 RESID 38 (S): HA 4.339 4.339 4.363 -0.024 RESID 38 (S): C 174.705 174.705 175.730 -1.025 RESID 38 (S): CA 61.793 61.793 59.816 1.977 RESID 38 (S): CB 62.713 62.713 63.388 -0.675 RESID 38 (S): H 8.226 8.226 7.965 0.261 RESID 39 (L): N 119.948 119.948 121.010 -1.062 RESID 39 (L): HA 4.296 4.296 4.067 0.229 RESID 39 (L): C 176.723 176.723 178.284 -1.561 RESID 39 (L): CA 54.560 54.560 57.657 -3.097 RESID 39 (L): CB 41.989 41.989 42.541 -0.552 RESID 39 (L): H 7.331 7.331 7.868 -0.537 RESID 40 (G): N 105.997 105.997 102.650 3.347 RESID 40 (G): C 174.405 174.405 173.494 0.911 RESID 40 (G): CA 45.188 45.188 45.337 -0.149 RESID 40 (G): H 7.889 7.889 7.823 0.066 RESID 41 (L): N 120.071 120.071 118.549 1.522 RESID 41 (L): HA 4.486 4.486 4.880 -0.394 RESID 41 (L): C 175.829 175.829 174.990 0.839 RESID 41 (L): CA 54.187 54.187 53.746 0.441 RESID 41 (L): CB 42.573 42.573 44.096 -1.523 RESID 41 (L): H 7.592 7.592 7.618 -0.026 RESID 42 (S): N 112.869 112.869 114.116 -1.247 RESID 42 (S): HA 4.797 4.797 4.804 -0.007 RESID 42 (S): CA 54.960 54.960 55.416 -0.456 RESID 42 (S): CB 63.177 63.177 64.307 -1.130 RESID 42 (S): H 8.761 8.761 8.261 0.500 RESID 43 (P): HA 4.708 4.708 4.496 0.212 RESID 43 (P): C 177.533 177.533 176.788 0.745 RESID 43 (P): CA 62.175 62.175 62.383 -0.208 RESID 43 (P): CB 31.874 31.874 32.489 -0.614 RESID 44 (S): N 119.089 119.089 118.703 0.386 RESID 44 (S): HA 4.574 4.574 4.521 0.053 RESID 44 (S): C 174.803 174.803 176.082 -1.279 RESID 44 (S): CA 56.786 56.786 58.183 -1.397 RESID 44 (S): CB 65.387 65.387 64.502 0.885 RESID 44 (S): H 9.014 9.014 8.600 0.414 RESID 45 (E): N 121.343 121.343 124.515 -3.172 RESID 45 (E): HA 3.944 3.944 3.976 -0.032 RESID 45 (E): C 178.978 178.978 178.061 0.917 RESID 45 (E): CA 60.106 60.106 59.259 0.847 RESID 45 (E): CB 29.303 29.303 29.461 -0.158 RESID 45 (E): H 8.925 8.925 8.996 -0.071 RESID 46 (A): N 120.822 120.822 121.687 -0.865 RESID 46 (A): HA 4.146 4.146 4.191 -0.045 RESID 46 (A): C 179.782 179.782 179.548 0.234 RESID 46 (A): CA 55.086 55.086 54.416 0.670 RESID 46 (A): CB 18.256 18.256 18.057 0.199 RESID 46 (A): H 8.339 8.339 8.271 0.068 RESID 47 (E): N 118.432 118.432 118.886 -0.454 RESID 47 (E): HA 4.074 4.074 4.239 -0.165 RESID 47 (E): C 180.222 180.222 178.696 1.526 RESID 47 (E): CA 59.209 59.209 58.282 0.927 RESID 47 (E): CB 29.885 29.885 30.056 -0.171 RESID 47 (E): H 7.759 7.759 8.091 -0.332 RESID 48 (V): N 120.023 120.023 119.853 0.170 RESID 48 (V): HA 3.498 3.498 3.657 -0.159 RESID 48 (V): C 177.380 177.380 177.557 -0.177 RESID 48 (V): CA 67.258 67.258 66.828 0.430 RESID 48 (V): CB 31.361 31.361 31.862 -0.501 RESID 48 (V): H 8.174 8.174 8.310 -0.136 RESID 49 (N): N 118.475 118.475 118.150 0.325 RESID 49 (N): HA 4.405 4.405 4.375 0.030 RESID 49 (N): C 177.352 177.352 177.115 0.237 RESID 49 (N): CA 56.710 56.710 56.582 0.128 RESID 49 (N): CB 38.270 38.270 38.038 0.232 RESID 49 (N): H 8.208 8.208 8.326 -0.118 RESID 50 (D): N 120.147 120.147 120.303 -0.156 RESID 50 (D): HA 4.482 4.482 4.436 0.046 RESID 50 (D): C 178.973 178.973 178.210 0.763 RESID 50 (D): CA 57.440 57.440 56.907 0.533 RESID 50 (D): CB 40.180 40.180 40.637 -0.457 RESID 50 (D): H 8.400 8.400 7.775 0.625 RESID 51 (L): N 121.706 121.706 119.639 2.067 RESID 51 (L): HA 4.108 4.108 4.220 -0.112 RESID 51 (L): C 178.796 178.796 179.123 -0.327 RESID 51 (L): CA 58.132 58.132 57.243 0.889 RESID 51 (L): CB 41.890 41.890 42.069 -0.180 RESID 51 (L): H 7.830 7.830 8.158 -0.328 RESID 52 (M): N 117.267 117.267 117.320 -0.053 RESID 52 (M): HA 4.145 4.145 4.245 -0.100 RESID 52 (M): C 178.260 178.260 178.915 -0.655 RESID 52 (M): CA 57.418 57.418 56.379 1.039 RESID 52 (M): CB 30.089 30.089 30.901 -0.812 RESID 52 (M): H 8.601 8.601 8.642 -0.041 RESID 53 (N): N 115.368 115.368 118.163 -2.795 RESID 53 (N): HA 4.573 4.573 4.468 0.105 RESID 53 (N): C 176.890 176.890 176.541 0.349 RESID 53 (N): CA 55.332 55.332 56.494 -1.162 RESID 53 (N): CB 38.154 38.154 38.539 -0.385 RESID 53 (N): H 8.239 8.239 8.211 0.028 RESID 54 (E): N 117.437 117.437 118.347 -0.910 RESID 54 (E): HA 4.250 4.250 4.109 0.141 RESID 54 (E): C 177.019 177.019 178.066 -1.047 RESID 54 (E): CA 57.687 57.687 58.787 -1.100 RESID 54 (E): CB 30.093 30.093 29.759 0.334 RESID 54 (E): H 7.625 7.625 7.857 -0.232 RESID 55 (I): N 117.098 117.098 116.698 0.400 RESID 55 (I): HA 3.901 3.901 3.791 0.110 RESID 55 (I): C 176.027 176.027 176.232 -0.205 RESID 55 (I): CA 62.637 62.637 63.841 -1.204 RESID 55 (I): CB 40.036 40.036 38.077 1.959 RESID 55 (I): H 7.496 7.496 7.371 0.125 RESID 56 (D): N 118.367 118.367 119.242 -0.875 RESID 56 (D): HA 4.417 4.417 4.725 -0.308 RESID 56 (D): C 175.761 175.761 176.313 -0.552 RESID 56 (D): CA 54.407 54.407 54.594 -0.187 RESID 56 (D): CB 41.233 41.233 41.411 -0.178 RESID 56 (D): H 8.329 8.329 7.751 0.578 RESID 57 (V): N 126.262 126.262 123.095 3.167 RESID 57 (V): HA 4.006 4.006 4.004 0.002 RESID 57 (V): C 177.253 177.253 176.898 0.355 RESID 57 (V): CA 64.225 64.225 63.536 0.689 RESID 57 (V): CB 33.186 33.186 32.388 0.798 RESID 57 (V): H 8.116 8.116 8.522 -0.406 RESID 58 (D): N 116.896 116.896 118.838 -1.942 RESID 58 (D): HA 4.572 4.572 4.616 -0.044 RESID 58 (D): C 177.670 177.670 176.669 1.001 RESID 58 (D): CA 53.805 53.805 53.959 -0.154 RESID 58 (D): CB 39.993 39.993 41.333 -1.340 RESID 58 (D): H 8.356 8.356 8.222 0.134 RESID 59 (G): N 107.989 107.989 108.565 -0.576 RESID 59 (G): C 174.661 174.661 174.596 0.065 RESID 59 (G): CA 47.079 47.079 45.246 1.833 RESID 59 (G): H 7.622 7.622 8.138 -0.516 RESID 60 (N): N 118.703 118.703 118.313 0.390 RESID 60 (N): HA 4.542 4.542 4.482 0.060 RESID 60 (N): C 175.787 175.787 174.367 1.420 RESID 60 (N): CA 52.283 52.283 51.942 0.341 RESID 60 (N): CB 37.184 37.184 39.154 -1.970 RESID 60 (N): H 8.096 8.096 8.062 0.034 RESID 61 (H): N 117.475 117.475 115.015 2.460 RESID 61 (H): HA 3.868 3.868 4.412 -0.544 RESID 61 (H): C 172.407 172.407 173.292 -0.885 RESID 61 (H): CA 56.428 56.428 57.001 -0.573 RESID 61 (H): CB 26.973 26.973 26.641 0.332 RESID 61 (H): H 9.998 9.998 8.356 1.642 RESID 62 (Q): N 112.629 112.629 116.202 -3.573 RESID 62 (Q): HA 4.809 4.809 5.440 -0.631 RESID 62 (Q): C 174.654 174.654 174.631 0.023 RESID 62 (Q): CA 53.808 53.808 54.355 -0.547 RESID 62 (Q): CB 32.125 32.125 33.252 -1.127 RESID 62 (Q): H 7.541 7.541 8.840 -1.299 RESID 63 (I): N 123.800 123.800 124.562 -0.762 RESID 63 (I): HA 5.046 5.046 4.735 0.311 RESID 63 (I): C 176.626 176.626 176.079 0.547 RESID 63 (I): CA 59.893 59.893 57.927 1.966 RESID 63 (I): CB 39.180 39.180 38.295 0.885 RESID 63 (I): H 9.312 9.312 8.635 0.677 RESID 64 (E): N 128.941 128.941 126.603 2.338 RESID 64 (E): HA 4.976 4.976 5.148 -0.172 RESID 64 (E): C 178.001 178.001 177.768 0.233 RESID 64 (E): CA 57.720 57.720 54.353 3.367 RESID 64 (E): CB 31.228 31.228 32.489 -1.261 RESID 64 (E): H 8.846 8.846 8.676 0.170 RESID 65 (F): N 124.119 124.119 122.714 1.405 RESID 65 (F): HA 3.526 3.526 4.021 -0.495 RESID 65 (F): C 176.981 176.981 176.855 0.126 RESID 65 (F): CA 62.264 62.264 62.090 0.174 RESID 65 (F): CB 37.824 37.824 39.283 -1.459 RESID 65 (F): H 9.488 9.488 9.067 0.421 RESID 66 (S): N 112.445 112.445 114.665 -2.220 RESID 66 (S): HA 3.667 3.667 4.231 -0.564 RESID 66 (S): C 177.385 177.385 176.207 1.178 RESID 66 (S): CA 61.503 61.503 60.981 0.522 RESID 66 (S): CB 61.285 61.285 62.792 -1.507 RESID 66 (S): H 8.972 8.972 8.491 0.481 RESID 67 (E): N 122.775 122.775 123.151 -0.376 RESID 67 (E): HA 4.120 4.120 4.035 0.085 RESID 67 (E): C 178.567 178.567 179.275 -0.708 RESID 67 (E): CA 57.843 57.843 59.055 -1.212 RESID 67 (E): CB 29.249 29.249 29.603 -0.354 RESID 67 (E): H 6.799 6.799 7.835 -1.036 RESID 68 (F): N 123.231 123.231 120.657 2.574 RESID 68 (F): HA 3.831 3.831 4.113 -0.282 RESID 68 (F): C 175.936 175.936 177.524 -1.588 RESID 68 (F): CA 61.116 61.116 61.132 -0.015 RESID 68 (F): CB 40.215 40.215 39.098 1.117 RESID 68 (F): H 8.176 8.176 8.933 -0.757 RESID 69 (L): N 118.554 118.554 117.109 1.445 RESID 69 (L): HA 3.166 3.166 3.648 -0.482 RESID 69 (L): C 179.074 179.074 177.354 1.720 RESID 69 (L): CA 57.132 57.132 56.798 0.334 RESID 69 (L): CB 41.266 41.266 41.146 0.120 RESID 69 (L): H 8.626 8.626 7.587 1.039 RESID 70 (A): N 120.878 120.878 119.170 1.708 RESID 70 (A): HA 3.885 3.885 4.157 -0.272 RESID 70 (A): C 179.914 179.914 178.673 1.241 RESID 70 (A): CA 54.970 54.970 53.631 1.339 RESID 70 (A): CB 17.777 17.777 19.220 -1.442 RESID 70 (A): H 7.322 7.322 7.618 -0.296 RESID 71 (L): N 118.871 118.871 118.114 0.757 RESID 71 (L): HA 3.928 3.928 3.817 0.111 RESID 71 (L): C 178.009 178.009 178.355 -0.346 RESID 71 (L): CA 57.744 57.744 57.714 0.030 RESID 71 (L): CB 41.412 41.412 41.142 0.270 RESID 71 (L): H 7.219 7.219 7.666 -0.447 RESID 72 (M): N 113.480 113.480 115.606 -2.126 RESID 72 (M): HA 4.165 4.165 3.995 0.170 RESID 72 (M): CA 55.413 55.413 57.807 -2.394 RESID 72 (M): CB 31.199 31.199 32.435 -1.236 RESID 72 (M): H 7.486 7.486 7.287 0.199 RESID 73 (S): HA 4.337 4.337 4.522 -0.185 RESID 73 (S): C 174.241 174.241 175.123 -0.882 RESID 73 (S): CA 59.132 59.132 58.095 1.037 RESID 73 (S): CB 63.649 63.649 64.021 -0.372 RESID 73 (S): H 7.699 7.699 7.254 0.445 RESID 74 (R): N 121.213 121.213 120.544 0.669 RESID 74 (R): HA 4.211 4.211 3.929 0.282 RESID 74 (R): C 175.638 175.638 176.639 -1.001 RESID 74 (R): CA 56.850 56.850 58.289 -1.439 RESID 74 (R): CB 30.672 30.672 29.357 1.315 RESID 74 (R): H 7.400 7.400 7.521 -0.121 RESID 75 (Q): N 118.914 118.914 119.632 -0.718 RESID 75 (Q): CB 29.315 29.315 28.530 0.785 RESID 75 (Q): H 8.090 8.090 7.926 0.164 RESID 77 (K): HA 4.387 4.387 4.189 0.198 RESID 77 (K): C 176.410 176.410 177.106 -0.696 RESID 77 (K): CA 56.042 56.042 57.773 -1.730 RESID 77 (K): CB 33.157 33.157 32.751 0.406 RESID 78 (S): N 116.257 116.257 113.333 2.924 RESID 78 (S): HA 4.422 4.422 4.281 0.141 RESID 78 (S): C 174.436 174.436 174.032 0.404 RESID 78 (S): CA 58.366 58.366 59.187 -0.821 RESID 78 (S): CB 63.855 63.855 63.444 0.411 RESID 78 (S): H 8.332 8.332 8.147 0.185 RESID 79 (N): N 120.267 120.267 118.555 1.712 RESID 79 (N): HA 4.727 4.727 4.568 0.159 RESID 79 (N): C 174.966 174.966 175.085 -0.119 RESID 79 (N): CA 53.467 53.467 53.325 0.142 RESID 79 (N): CB 38.869 38.869 36.635 2.234 RESID 79 (N): H 8.548 8.548 8.651 -0.103 RESID 80 (D): N 119.659 119.659 120.867 -1.208 RESID 80 (D): HA 4.617 4.617 4.190 0.427 RESID 80 (D): C 176.412 176.412 177.747 -1.335 RESID 80 (D): CA 54.710 54.710 56.953 -2.243 RESID 80 (D): CB 41.223 41.223 40.830 0.393 RESID 80 (D): H 8.325 8.325 8.685 -0.360 RESID 81 (S): N 115.425 115.425 113.552 1.873 RESID 81 (S): HA 4.414 4.414 4.192 0.222 RESID 81 (S): C 174.733 174.733 177.018 -2.285 RESID 81 (S): CA 59.183 59.183 61.191 -2.008 RESID 81 (S): CB 63.784 63.784 62.799 0.985 RESID 81 (S): H 8.256 8.256 8.034 0.222 RESID 82 (E): N 121.456 121.456 122.235 -0.779 RESID 82 (E): HA 4.323 4.323 4.029 0.294 RESID 82 (E): C 176.385 176.385 178.985 -2.600 RESID 82 (E): CA 56.728 56.728 58.732 -2.004 RESID 82 (E): CB 29.872 29.872 28.880 0.992 RESID 82 (E): H 8.375 8.375 8.196 0.179 RESID 83 (Q): N 120.069 120.069 116.213 3.856 RESID 83 (Q): HA 4.305 4.305 4.142 0.163 RESID 83 (Q): C 176.054 176.054 176.891 -0.837 RESID 83 (Q): CA 56.147 56.147 57.836 -1.689 RESID 83 (Q): CB 29.303 29.303 28.523 0.780 RESID 83 (Q): H 8.233 8.233 7.544 0.689 RESID 84 (E): N 122.390 122.390 116.761 5.629 RESID 84 (E): HA 4.291 4.291 4.402 -0.111 RESID 84 (E): C 177.528 177.528 177.026 0.502 RESID 84 (E): CA 57.198 57.198 56.763 0.435 RESID 84 (E): CB 30.113 30.113 30.250 -0.137 RESID 84 (E): H 8.567 8.567 7.955 0.612 RESID 85 (L): N 122.788 122.788 120.912 1.876 RESID 85 (L): HA 4.195 4.195 4.235 -0.040 RESID 85 (L): CA 56.517 56.517 57.429 -0.913 RESID 85 (L): CB 42.416 42.416 42.290 0.126 RESID 85 (L): H 8.434 8.434 7.927 0.507 RESID 86 (L): N 119.558 119.558 118.015 1.543 RESID 86 (L): HA 4.157 4.157 3.999 0.158 RESID 86 (L): CA 56.119 56.119 58.061 -1.942 RESID 86 (L): CB 41.558 41.558 40.780 0.778 RESID 86 (L): H 8.037 8.037 7.868 0.169 RESID 87 (E): N 121.323 121.323 117.555 3.768 RESID 87 (E): HA 3.923 3.923 3.954 -0.031 RESID 87 (E): CA 59.547 59.547 59.575 -0.028 RESID 87 (E): CB 29.343 29.343 29.186 0.157 RESID 87 (E): H 8.192 8.192 8.086 0.106 RESID 88 (A): N 119.942 119.942 120.667 -0.725 RESID 88 (A): HA 4.076 4.076 4.442 -0.366 RESID 88 (A): C 178.281 178.281 178.523 -0.242 RESID 88 (A): CA 54.481 54.481 53.700 0.780 RESID 88 (A): CB 18.810 18.810 19.655 -0.845 RESID 88 (A): H 8.363 8.363 8.421 -0.058 RESID 89 (F): N 111.807 111.807 118.614 -6.807 RESID 89 (F): HA 4.489 4.489 4.853 -0.364 RESID 89 (F): C 176.632 176.632 176.279 0.353 RESID 89 (F): CA 58.478 58.478 58.421 0.057 RESID 89 (F): CB 38.642 38.642 38.996 -0.354 RESID 89 (F): H 7.855 7.855 7.957 -0.102 RESID 90 (K): N 120.375 120.375 121.601 -1.226 RESID 90 (K): HA 3.998 3.998 4.331 -0.333 RESID 90 (K): C 178.490 178.490 178.346 0.144 RESID 90 (K): CA 59.994 59.994 57.891 2.103 RESID 90 (K): CB 31.914 31.914 31.964 -0.050 RESID 90 (K): H 7.957 7.957 7.879 0.078 RESID 91 (V): N 116.643 116.643 118.695 -2.052 RESID 91 (V): HA 3.874 3.874 3.617 0.257 RESID 91 (V): C 175.413 175.413 177.149 -1.736 RESID 91 (V): CA 63.693 63.693 65.902 -2.209 RESID 91 (V): CB 31.234 31.234 31.325 -0.091 RESID 91 (V): H 7.389 7.389 7.244 0.145 RESID 92 (F): N 115.769 115.769 114.004 1.765 RESID 92 (F): HA 4.520 4.520 4.298 0.222 RESID 92 (F): CA 59.175 59.175 59.900 -0.725 RESID 92 (F): CB 40.234 40.234 38.730 1.504 RESID 92 (F): H 7.534 7.534 7.755 -0.221 RESID 93 (D): N 115.397 115.397 119.169 -3.772 RESID 93 (D): HA 4.858 4.858 5.188 -0.330 RESID 93 (D): C 177.421 177.421 176.462 0.959 RESID 93 (D): CA 52.466 52.466 53.398 -0.932 RESID 93 (D): CB 38.980 38.980 41.040 -2.060 RESID 93 (D): H 7.543 7.543 8.047 -0.504 RESID 94 (K): N 125.591 125.591 124.189 1.402 RESID 94 (K): HA 4.079 4.079 4.306 -0.227 RESID 94 (K): C 177.856 177.856 177.249 0.607 RESID 94 (K): CA 57.930 57.930 57.232 0.698 RESID 94 (K): CB 32.394 32.394 32.809 -0.415 RESID 94 (K): H 7.873 7.873 8.469 -0.596 RESID 95 (N): N 112.796 112.796 116.877 -4.081 RESID 95 (N): HA 4.797 4.797 4.728 0.069 RESID 95 (N): C 176.619 176.619 175.531 1.088 RESID 95 (N): CA 51.910 51.910 52.565 -0.655 RESID 95 (N): CB 37.276 37.276 37.916 -0.640 RESID 95 (N): H 8.272 8.272 7.966 0.306 RESID 96 (G): N 109.132 109.132 108.870 0.262 RESID 96 (G): C 174.799 174.799 174.333 0.466 RESID 96 (G): CA 47.571 47.571 46.326 1.245 RESID 96 (G): H 7.654 7.654 7.769 -0.115 RESID 97 (D): N 118.796 118.796 121.231 -2.435 RESID 97 (D): HA 4.530 4.530 4.699 -0.169 RESID 97 (D): C 177.137 177.137 177.620 -0.483 RESID 97 (D): CA 53.392 53.392 53.866 -0.474 RESID 97 (D): CB 40.389 40.389 42.006 -1.617 RESID 97 (D): H 8.090 8.090 8.725 -0.635 RESID 98 (G): N 112.962 112.962 106.957 6.005 RESID 98 (G): C 172.142 172.142 173.829 -1.687 RESID 98 (G): CA 45.724 45.724 45.329 0.395 RESID 98 (G): H 10.329 10.329 8.561 1.768 RESID 99 (L): N 119.691 119.691 123.362 -3.671 RESID 99 (L): HA 4.762 4.762 4.561 0.201 RESID 99 (L): C 176.162 176.162 175.463 0.699 RESID 99 (L): CA 52.824 52.824 53.932 -1.108 RESID 99 (L): CB 44.782 44.782 43.410 1.371 RESID 99 (L): H 8.000 8.000 7.940 0.060 RESID 100 (I): N 127.464 127.464 119.830 7.634 RESID 100 (I): HA 4.674 4.674 4.521 0.153 RESID 100 (I): C 175.006 175.006 174.373 0.633 RESID 100 (I): CA 60.420 60.420 58.913 1.507 RESID 100 (I): CB 37.811 37.811 40.505 -2.694 RESID 100 (I): H 9.491 9.491 8.201 1.290 RESID 101 (S): N 123.104 123.104 117.375 5.729 RESID 101 (S): HA 4.770 4.770 4.823 -0.053 RESID 101 (S): C 174.847 174.847 175.401 -0.554 RESID 101 (S): CA 55.854 55.854 56.847 -0.993 RESID 101 (S): CB 65.994 65.994 66.243 -0.249 RESID 101 (S): H 9.058 9.058 8.215 0.843 RESID 102 (A): N 124.316 124.316 124.158 0.158 RESID 102 (A): HA 3.616 3.616 4.264 -0.648 RESID 102 (A): C 179.388 179.388 179.078 0.310 RESID 102 (A): CA 55.724 55.724 55.674 0.050 RESID 102 (A): CB 17.315 17.315 18.626 -1.311 RESID 102 (A): H 8.587 8.587 8.746 -0.159 RESID 103 (A): N 118.346 118.346 121.103 -2.757 RESID 103 (A): HA 4.000 4.000 3.780 0.220 RESID 103 (A): C 181.188 181.188 179.239 1.949 RESID 103 (A): CA 55.058 55.058 55.472 -0.414 RESID 103 (A): CB 18.389 18.389 17.738 0.651 RESID 103 (A): H 8.266 8.266 8.673 -0.407 RESID 104 (E): N 120.568 120.568 117.889 2.679 RESID 104 (E): HA 4.056 4.056 4.172 -0.116 RESID 104 (E): C 178.762 178.762 178.726 0.036 RESID 104 (E): CA 59.968 59.968 59.054 0.914 RESID 104 (E): CB 28.911 28.911 29.565 -0.654 RESID 104 (E): H 7.928 7.928 8.468 -0.540 RESID 105 (L): N 117.903 117.903 118.082 -0.179 RESID 105 (L): HA 4.029 4.029 4.455 -0.426 RESID 105 (L): C 178.497 178.497 177.811 0.686 RESID 105 (L): CA 58.453 58.453 56.629 1.824 RESID 105 (L): CB 43.192 43.192 42.127 1.065 RESID 105 (L): H 7.926 7.926 8.002 -0.076 RESID 106 (K): N 115.836 115.836 119.528 -3.692 RESID 106 (K): HA 3.799 3.799 4.225 -0.426 RESID 106 (K): C 179.102 179.102 178.859 0.243 RESID 106 (K): CA 60.172 60.172 59.026 1.146 RESID 106 (K): CB 32.610 32.610 32.789 -0.179 RESID 106 (K): H 8.337 8.337 8.034 0.303 RESID 107 (H): N 119.620 119.620 118.714 0.906 RESID 107 (H): HA 4.254 4.254 4.413 -0.159 RESID 107 (H): C 178.167 178.167 178.049 0.118 RESID 107 (H): CA 59.928 59.928 58.611 1.317 RESID 107 (H): CB 30.584 30.584 29.846 0.738 RESID 107 (H): H 8.502 8.502 8.179 0.323 RESID 108 (V): N 118.595 118.595 122.222 -3.627 RESID 108 (V): HA 3.656 3.656 3.775 -0.119 RESID 108 (V): C 178.608 178.608 177.220 1.388 RESID 108 (V): CA 66.356 66.356 66.201 0.155 RESID 108 (V): CB 32.315 32.315 32.083 0.232 RESID 108 (V): H 8.348 8.348 7.920 0.428 RESID 109 (L): N 116.755 116.755 118.056 -1.301 RESID 109 (L): HA 4.144 4.144 4.064 0.080 RESID 109 (L): C 179.267 179.267 177.833 1.434 RESID 109 (L): CA 57.454 57.454 57.542 -0.088 RESID 109 (L): CB 42.103 42.103 41.621 0.482 RESID 109 (L): H 8.251 8.251 7.789 0.462 RESID 110 (T): N 111.046 111.046 112.267 -1.221 RESID 110 (T): HA 4.256 4.256 4.322 -0.066 RESID 110 (T): C 175.897 175.897 175.106 0.791 RESID 110 (T): CA 64.465 64.465 63.360 1.105 RESID 110 (T): CB 69.431 69.431 69.148 0.283 RESID 110 (T): H 8.085 8.085 7.906 0.179 RESID 111 (S): N 117.074 117.074 118.755 -1.681 RESID 111 (S): HA 4.406 4.406 4.242 0.164 RESID 111 (S): C 175.051 175.051 175.518 -0.467 RESID 111 (S): CA 59.968 59.968 61.174 -1.206 RESID 111 (S): CB 63.391 63.391 63.733 -0.341 RESID 111 (S): H 7.681 7.681 7.901 -0.220 RESID 112 (I): N 119.783 119.783 115.431 4.352 RESID 112 (I): HA 4.091 4.091 3.848 0.243 RESID 112 (I): C 177.040 177.040 175.476 1.564 RESID 112 (I): CA 62.524 62.524 61.582 0.942 RESID 112 (I): CB 38.344 38.344 35.146 3.198 RESID 112 (I): H 7.444 7.444 7.663 -0.219 RESID 113 (G): N 110.432 110.432 108.930 1.502 RESID 113 (G): C 174.442 174.442 174.275 0.167 RESID 113 (G): CA 45.643 45.643 45.188 0.456 RESID 113 (G): H 8.148 8.148 7.643 0.505 RESID 114 (E): N 120.374 120.374 124.876 -4.502 RESID 114 (E): HA 4.266 4.266 4.241 0.025 RESID 114 (E): C 176.556 176.556 176.900 -0.344 RESID 114 (E): CA 56.773 56.773 55.983 0.790 RESID 114 (E): CB 30.290 30.290 30.005 0.285 RESID 114 (E): H 8.092 8.092 8.538 -0.446 RESID 115 (K): N 121.383 121.383 121.328 0.055 RESID 115 (K): HA 4.335 4.335 4.103 0.232 RESID 115 (K): C 176.654 176.654 175.485 1.169 RESID 115 (K): CA 56.299 56.299 56.937 -0.638 RESID 115 (K): CB 32.839 32.839 32.111 0.728 RESID 115 (K): H 8.221 8.221 8.275 -0.054 RESID 116 (L): N 123.146 123.146 119.776 3.370 RESID 116 (L): HA 4.421 4.421 4.716 -0.295 RESID 116 (L): C 177.677 177.677 174.716 2.961 RESID 116 (L): CA 55.320 55.320 54.665 0.655 RESID 116 (L): CB 42.309 42.309 43.975 -1.667 RESID 116 (L): H 8.265 8.265 7.942 0.323 RESID 117 (T): N 113.859 113.859 110.360 3.499 RESID 117 (T): HA 4.337 4.337 4.517 -0.180 RESID 117 (T): C 174.535 174.535 173.670 0.865 RESID 117 (T): CA 61.824 61.824 61.136 0.688 RESID 117 (T): CB 70.096 70.096 71.397 -1.301 RESID 117 (T): H 8.182 8.182 8.088 0.094 RESID 118 (D): N 122.049 122.049 119.740 2.309 RESID 118 (D): HA 4.533 4.533 4.768 -0.235 RESID 118 (D): C 176.728 176.728 177.023 -0.295 RESID 118 (D): CA 55.218 55.218 56.738 -1.520 RESID 118 (D): CB 40.852 40.852 41.231 -0.379 RESID 118 (D): H 8.367 8.367 8.595 -0.228 RESID 119 (A): N 123.432 123.432 120.374 3.058 RESID 119 (A): HA 4.219 4.219 4.437 -0.218 RESID 119 (A): C 178.486 178.486 177.055 1.431 RESID 119 (A): CA 53.433 53.433 52.655 0.778 RESID 119 (A): CB 19.075 19.075 18.032 1.043 RESID 119 (A): H 8.206 8.206 7.761 0.445 RESID 120 (E): N 118.592 118.592 117.596 0.996 RESID 120 (E): HA 4.182 4.182 4.401 -0.219 RESID 120 (E): C 177.133 177.133 176.341 0.792 RESID 120 (E): CA 57.105 57.105 57.324 -0.219 RESID 120 (E): CB 30.052 30.052 29.893 0.159 RESID 120 (E): H 8.187 8.187 8.134 0.053 RESID 121 (L): N 121.427 121.427 119.674 1.753 RESID 121 (L): HA 4.204 4.204 4.575 -0.371 RESID 121 (L): C 177.710 177.710 178.448 -0.738 RESID 121 (L): CA 55.752 55.752 57.301 -1.549 RESID 121 (L): CB 42.258 42.258 42.839 -0.581 RESID 121 (L): H 8.020 8.020 7.548 0.472 RESID 122 (E): N 119.850 119.850 119.736 0.114 RESID 122 (E): HA 4.127 4.127 4.019 0.108 RESID 122 (E): C 176.518 176.518 176.572 -0.054 RESID 122 (E): CA 57.014 57.014 58.980 -1.966 RESID 122 (E): CB 30.056 30.056 29.812 0.244 RESID 122 (E): H 8.118 8.118 8.075 0.043 RESID 123 (H): N 118.817 118.817 114.688 4.129 RESID 123 (H): CA 56.259 56.259 57.212 -0.953 RESID 123 (H): H 8.106 8.106 8.386 -0.280 N HA C CA CB H RESID 3 (N): ----- -0.173 0.808 0.811 -2.192 ----- RESID 4 (L): 0.160 0.097 1.009 -0.403 0.892 -0.418 RESID 5 (T): -1.571 -0.084 0.344 0.732 -0.209 0.992 RESID 6 (E): -0.037 0.058 1.091 0.067 -0.038 0.181 RESID 7 (E): -0.674 0.206 0.187 0.877 -0.303 1.184 RESID 8 (Q): 1.436 0.504 1.725 0.600 1.476 0.517 RESID 9 (I): 0.762 0.416 -0.092 1.119 0.436 0.236 RESID 10 (A): 1.131 0.163 1.079 -0.112 -0.046 0.163 RESID 11 (E): -0.334 0.141 0.940 0.416 0.648 0.151 RESID 12 (F): -0.423 0.331 0.447 3.547 1.321 0.221 RESID 13 (K): 5.248 -0.284 -0.043 -0.047 -0.555 0.195 RESID 14 (E): 0.140 -0.241 0.549 0.524 -0.026 -0.644 RESID 15 (A): -2.550 -0.071 -1.266 -0.047 0.572 -0.791 RESID 16 (F): 0.642 -1.013 0.092 1.537 0.196 0.240 RESID 17 (A): -3.257 -0.167 0.014 -0.023 -0.209 -0.010 RESID 18 (L): -2.780 -0.006 0.109 -0.951 0.098 -0.776 RESID 19 (F): 0.256 -0.146 0.469 -0.703 1.698 -0.487 RESID 20 (D): -1.779 0.078 0.252 -3.252 -2.706 -0.270 RESID 21 (K): -0.587 -0.188 0.415 0.004 -0.283 -1.272 RESID 22 (D): -1.590 0.014 0.440 -0.497 -0.766 -0.132 RESID 23 (N): -2.714 -0.243 -0.257 0.851 0.170 -0.297 RESID 24 (N): 0.932 0.120 1.486 -0.674 -0.750 -0.313 RESID 25 (G): 7.141 ----- -0.306 0.190 ----- 2.686 RESID 26 (S): -3.634 -0.227 -1.432 0.143 1.222 0.204 RESID 27 (I): 1.524 0.392 0.653 -0.510 -1.416 1.298 RESID 28 (S): 4.295 -0.495 0.012 0.983 0.707 0.509 RESID 29 (S): -2.964 -0.180 0.155 2.269 -0.670 0.411 RESID 30 (S): -0.799 0.149 2.030 -0.430 -0.682 0.580 RESID 31 (E): 4.974 -0.121 1.290 0.568 -0.444 0.170 RESID 32 (L): 0.067 -0.057 -0.604 1.103 0.699 0.186 RESID 33 (A): -0.411 -0.197 0.010 0.579 0.398 0.292 RESID 34 (T): 0.876 -0.228 1.504 1.092 0.035 0.532 RESID 35 (V): 2.956 -0.103 0.317 1.389 -0.245 -0.253 RESID 36 (M): -2.188 -0.102 0.399 0.629 0.630 0.651 RESID 37 (R): 2.334 0.638 3.282 0.594 0.667 0.751 RESID 38 (S): 5.907 -0.024 -1.025 1.977 -0.675 0.261 RESID 39 (L): -1.062 0.229 -1.561 -3.097 -0.552 -0.537 RESID 40 (G): 3.347 ----- 0.911 -0.149 ----- 0.066 RESID 41 (L): 1.522 -0.394 0.839 0.441 -1.523 -0.026 RESID 42 (S): -1.247 -0.007 ----- -0.456 -1.130 0.500 RESID 43 (P): ----- 0.212 0.745 -0.208 -0.614 ----- RESID 44 (S): 0.386 0.053 -1.279 -1.397 0.885 0.414 RESID 45 (E): -3.172 -0.032 0.917 0.847 -0.158 -0.071 RESID 46 (A): -0.865 -0.045 0.234 0.670 0.199 0.068 RESID 47 (E): -0.454 -0.165 1.526 0.927 -0.171 -0.332 RESID 48 (V): 0.170 -0.159 -0.177 0.430 -0.501 -0.136 RESID 49 (N): 0.325 0.030 0.237 0.128 0.232 -0.118 RESID 50 (D): -0.156 0.046 0.763 0.533 -0.457 0.625 RESID 51 (L): 2.067 -0.112 -0.327 0.889 -0.180 -0.328 RESID 52 (M): -0.053 -0.100 -0.655 1.039 -0.812 -0.041 RESID 53 (N): -2.795 0.105 0.349 -1.162 -0.385 0.028 RESID 54 (E): -0.910 0.141 -1.047 -1.100 0.334 -0.232 RESID 55 (I): 0.400 0.110 -0.205 -1.204 1.959 0.125 RESID 56 (D): -0.875 -0.308 -0.552 -0.187 -0.178 0.578 RESID 57 (V): 3.167 0.002 0.355 0.689 0.798 -0.406 RESID 58 (D): -1.942 -0.044 1.001 -0.154 -1.340 0.134 RESID 59 (G): -0.576 ----- 0.065 1.833 ----- -0.516 RESID 60 (N): 0.390 0.060 1.420 0.341 -1.970 0.034 RESID 61 (H): 2.460 -0.544 -0.885 -0.573 0.332 1.642 RESID 62 (Q): -3.573 -0.631 0.023 -0.547 -1.127 -1.299 RESID 63 (I): -0.762 0.311 0.547 1.966 0.885 0.677 RESID 64 (E): 2.338 -0.172 0.233 3.367 -1.261 0.170 RESID 65 (F): 1.405 -0.495 0.126 0.174 -1.459 0.421 RESID 66 (S): -2.220 -0.564 1.178 0.522 -1.507 0.481 RESID 67 (E): -0.376 0.085 -0.708 -1.212 -0.354 -1.036 RESID 68 (F): 2.574 -0.282 -1.588 -0.015 1.117 -0.757 RESID 69 (L): 1.445 -0.482 1.720 0.334 0.120 1.039 RESID 70 (A): 1.708 -0.272 1.241 1.339 -1.442 -0.296 RESID 71 (L): 0.757 0.111 -0.346 0.030 0.270 -0.447 RESID 72 (M): -2.126 0.170 ----- -2.394 -1.236 0.199 RESID 73 (S): ----- -0.185 -0.882 1.037 -0.372 0.445 RESID 74 (R): 0.669 0.282 -1.001 -1.439 1.315 -0.121 RESID 75 (Q): -0.718 ----- ----- ----- 0.785 0.164 RESID 77 (K): ----- 0.198 -0.696 -1.730 0.406 ----- RESID 78 (S): 2.924 0.141 0.404 -0.821 0.411 0.185 RESID 79 (N): 1.712 0.159 -0.119 0.142 2.234 -0.103 RESID 80 (D): -1.208 0.427 -1.335 -2.243 0.393 -0.360 RESID 81 (S): 1.873 0.222 -2.285 -2.008 0.985 0.222 RESID 82 (E): -0.779 0.294 -2.600 -2.004 0.992 0.179 RESID 83 (Q): 3.856 0.163 -0.837 -1.689 0.780 0.689 RESID 84 (E): 5.629 -0.111 0.502 0.435 -0.137 0.612 RESID 85 (L): 1.876 -0.040 ----- -0.913 0.126 0.507 RESID 86 (L): 1.543 0.158 ----- -1.942 0.778 0.169 RESID 87 (E): 3.768 -0.031 ----- -0.028 0.157 0.106 RESID 88 (A): -0.725 -0.366 -0.242 0.780 -0.845 -0.058 RESID 89 (F): -6.807 -0.364 0.353 0.057 -0.354 -0.102 RESID 90 (K): -1.226 -0.333 0.144 2.103 -0.050 0.078 RESID 91 (V): -2.052 0.257 -1.736 -2.209 -0.091 0.145 RESID 92 (F): 1.765 0.222 ----- -0.725 1.504 -0.221 RESID 93 (D): -3.772 -0.330 0.959 -0.932 -2.060 -0.504 RESID 94 (K): 1.402 -0.227 0.607 0.698 -0.415 -0.596 RESID 95 (N): -4.081 0.069 1.088 -0.655 -0.640 0.306 RESID 96 (G): 0.262 ----- 0.466 1.245 ----- -0.115 RESID 97 (D): -2.435 -0.169 -0.483 -0.474 -1.617 -0.635 RESID 98 (G): 6.005 ----- -1.687 0.395 ----- 1.768 RESID 99 (L): -3.671 0.201 0.699 -1.108 1.371 0.060 RESID 100 (I): 7.634 0.153 0.633 1.507 -2.694 1.290 RESID 101 (S): 5.729 -0.053 -0.554 -0.993 -0.249 0.843 RESID 102 (A): 0.158 -0.648 0.310 0.050 -1.311 -0.159 RESID 103 (A): -2.757 0.220 1.949 -0.414 0.651 -0.407 RESID 104 (E): 2.679 -0.116 0.036 0.914 -0.654 -0.540 RESID 105 (L): -0.179 -0.426 0.686 1.824 1.065 -0.076 RESID 106 (K): -3.692 -0.426 0.243 1.146 -0.179 0.303 RESID 107 (H): 0.906 -0.159 0.118 1.317 0.738 0.323 RESID 108 (V): -3.627 -0.119 1.388 0.155 0.232 0.428 RESID 109 (L): -1.301 0.080 1.434 -0.088 0.482 0.462 RESID 110 (T): -1.221 -0.066 0.791 1.105 0.283 0.179 RESID 111 (S): -1.681 0.164 -0.467 -1.206 -0.341 -0.220 RESID 112 (I): 4.352 0.243 1.564 0.942 3.198 -0.219 RESID 113 (G): 1.502 ----- 0.167 0.456 ----- 0.505 RESID 114 (E): -4.502 0.025 -0.344 0.790 0.285 -0.446 RESID 115 (K): 0.055 0.232 1.169 -0.638 0.728 -0.054 RESID 116 (L): 3.370 -0.295 2.961 0.655 -1.667 0.323 RESID 117 (T): 3.499 -0.180 0.865 0.688 -1.301 0.094 RESID 118 (D): 2.309 -0.235 -0.295 -1.520 -0.379 -0.228 RESID 119 (A): 3.058 -0.218 1.431 0.778 1.043 0.445 RESID 120 (E): 0.996 -0.219 0.792 -0.219 0.159 0.053 RESID 121 (L): 1.753 -0.371 -0.738 -1.549 -0.581 0.472 RESID 122 (E): 0.114 0.108 -0.054 -1.966 0.244 0.043 RESID 123 (H): 4.129 ----- ----- -0.953 ----- -0.280 DATA CS_STAT_INFO N RMS: 2.662 ppm Count: 116 Average Difference: -0.370 +/- 2.647 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 125 Average Difference: 0.026 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 112 Average Difference: -0.237 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 120 Average Difference: -0.053 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.000 ppm Count: 114 Average Difference: 0.043 +/- 1.003 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 117 Average Difference: -0.116 +/- 0.571 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.770 -0.263 RESID 2 (S): CA 58.342 58.342 57.921 0.421 RESID 2 (S): CB 63.883 63.883 64.114 -0.231 RESID 3 (N): HA 4.764 4.764 4.981 -0.217 RESID 3 (N): C 174.784 174.784 175.177 -0.393 RESID 3 (N): CA 53.125 53.125 52.490 0.635 RESID 3 (N): CB 38.893 38.893 39.153 -0.260 RESID 4 (L): N 121.466 121.466 121.278 0.188 RESID 4 (L): HA 4.700 4.700 4.456 0.244 RESID 4 (L): C 177.665 177.665 176.661 1.004 RESID 4 (L): CA 54.512 54.512 55.677 -1.165 RESID 4 (L): CB 43.639 43.639 42.343 1.296 RESID 4 (L): H 8.097 8.097 8.573 -0.476 RESID 5 (T): N 112.990 112.990 115.172 -2.182 RESID 5 (T): HA 4.481 4.481 4.638 -0.157 RESID 5 (T): C 175.474 175.474 175.062 0.412 RESID 5 (T): CA 60.528 60.528 59.804 0.724 RESID 5 (T): CB 71.244 71.244 71.491 -0.247 RESID 5 (T): H 8.778 8.778 7.790 0.988 RESID 6 (E): N 120.343 120.343 120.254 0.089 RESID 6 (E): HA 4.002 4.002 3.861 0.141 RESID 6 (E): C 179.568 179.568 178.568 1.000 RESID 6 (E): CA 60.176 60.176 60.034 0.142 RESID 6 (E): CB 29.225 29.225 29.211 0.014 RESID 6 (E): H 9.078 9.078 8.913 0.165 RESID 7 (E): N 119.544 119.544 119.755 -0.211 RESID 7 (E): HA 4.111 4.111 3.924 0.187 RESID 7 (E): C 179.170 179.170 179.008 0.162 RESID 7 (E): CA 60.037 60.037 58.634 1.403 RESID 7 (E): CB 29.117 29.117 28.875 0.242 RESID 7 (E): H 8.820 8.820 7.640 1.180 RESID 8 (Q): N 119.824 119.824 118.478 1.346 RESID 8 (Q): HA 4.164 4.164 3.775 0.389 RESID 8 (Q): C 179.652 179.652 178.153 1.499 RESID 8 (Q): CA 58.752 58.752 58.207 0.545 RESID 8 (Q): CB 29.739 29.739 28.398 1.341 RESID 8 (Q): H 7.812 7.812 7.424 0.388 RESID 9 (I): N 120.978 120.978 120.138 0.840 RESID 9 (I): HA 3.852 3.852 3.134 0.718 RESID 9 (I): C 177.899 177.899 177.866 0.033 RESID 9 (I): CA 66.576 66.576 65.306 1.270 RESID 9 (I): CB 37.989 37.989 37.478 0.511 RESID 9 (I): H 8.634 8.634 8.360 0.274 RESID 10 (A): N 121.528 121.528 120.828 0.700 RESID 10 (A): HA 4.106 4.106 3.901 0.205 RESID 10 (A): C 180.886 180.886 179.921 0.965 RESID 10 (A): CA 55.418 55.418 55.463 -0.045 RESID 10 (A): CB 17.775 17.775 17.860 -0.086 RESID 10 (A): H 8.142 8.142 8.258 -0.116 RESID 11 (E): N 118.807 118.807 118.476 0.331 RESID 11 (E): HA 4.214 4.214 4.151 0.063 RESID 11 (E): C 180.292 180.292 179.316 0.976 RESID 11 (E): CA 59.364 59.364 58.721 0.643 RESID 11 (E): CB 29.788 29.788 29.103 0.685 RESID 11 (E): H 7.810 7.810 7.938 -0.128 RESID 12 (F): N 118.671 118.671 119.273 -0.602 RESID 12 (F): HA 4.647 4.647 4.360 0.287 RESID 12 (F): C 179.032 179.032 178.578 0.454 RESID 12 (F): CA 63.160 63.160 59.293 3.867 RESID 12 (F): CB 39.015 39.015 37.481 1.534 RESID 12 (F): H 8.432 8.432 7.838 0.594 RESID 13 (K): N 123.536 123.536 118.631 4.905 RESID 13 (K): HA 3.840 3.840 4.377 -0.537 RESID 13 (K): C 179.114 179.114 178.708 0.406 RESID 13 (K): CA 60.088 60.088 59.626 0.462 RESID 13 (K): CB 31.652 31.652 32.107 -0.455 RESID 13 (K): H 8.981 8.981 8.774 0.207 RESID 14 (E): N 119.691 119.691 118.695 0.996 RESID 14 (E): HA 4.097 4.097 4.435 -0.338 RESID 14 (E): C 179.285 179.285 178.348 0.937 RESID 14 (E): CA 59.245 59.245 58.288 0.957 RESID 14 (E): CB 29.641 29.641 30.176 -0.535 RESID 14 (E): H 7.737 7.737 8.181 -0.444 RESID 15 (A): N 120.127 120.127 124.045 -3.918 RESID 15 (A): HA 4.167 4.167 4.184 -0.017 RESID 15 (A): C 178.607 178.607 179.661 -1.054 RESID 15 (A): CA 55.059 55.059 55.505 -0.446 RESID 15 (A): CB 19.131 19.131 18.578 0.553 RESID 15 (A): H 7.747 7.747 8.633 -0.886 RESID 16 (F): N 119.058 119.058 118.566 0.492 RESID 16 (F): HA 3.307 3.307 3.821 -0.514 RESID 16 (F): C 177.236 177.236 177.318 -0.082 RESID 16 (F): CA 61.705 61.705 61.115 0.590 RESID 16 (F): CB 39.752 39.752 38.877 0.875 RESID 16 (F): H 8.908 8.908 8.828 0.080 RESID 17 (A): N 119.352 119.352 121.643 -2.291 RESID 17 (A): HA 4.123 4.123 4.208 -0.085 RESID 17 (A): C 178.680 178.680 178.698 -0.018 RESID 17 (A): CA 54.539 54.539 54.633 -0.094 RESID 17 (A): CB 18.215 18.215 18.709 -0.494 RESID 17 (A): H 7.877 7.877 8.192 -0.315 RESID 18 (L): N 115.281 115.281 118.166 -2.885 RESID 18 (L): HA 4.055 4.055 4.151 -0.096 RESID 18 (L): C 178.393 178.393 178.412 -0.019 RESID 18 (L): CA 56.642 56.642 57.395 -0.753 RESID 18 (L): CB 41.743 41.743 41.854 -0.111 RESID 18 (L): H 7.369 7.369 8.123 -0.754 RESID 19 (F): N 115.719 115.719 114.942 0.777 RESID 19 (F): HA 4.209 4.209 4.378 -0.169 RESID 19 (F): C 176.704 176.704 175.914 0.790 RESID 19 (F): CA 59.233 59.233 59.346 -0.113 RESID 19 (F): CB 41.670 41.670 39.914 1.756 RESID 19 (F): H 7.468 7.468 7.734 -0.266 RESID 20 (D): N 117.209 117.209 120.315 -3.106 RESID 20 (D): HA 4.461 4.461 4.664 -0.203 RESID 20 (D): C 176.557 176.557 176.154 0.403 RESID 20 (D): CA 52.245 52.245 54.403 -2.158 RESID 20 (D): CB 39.147 39.147 42.154 -3.007 RESID 20 (D): H 7.488 7.488 7.984 -0.496 RESID 21 (K): N 124.086 124.086 124.512 -0.426 RESID 21 (K): HA 3.998 3.998 4.198 -0.200 RESID 21 (K): C 177.844 177.844 177.637 0.207 RESID 21 (K): CA 58.308 58.308 57.998 0.309 RESID 21 (K): CB 32.452 32.452 32.837 -0.385 RESID 21 (K): H 7.376 7.376 8.503 -1.127 RESID 22 (D): N 114.097 114.097 115.927 -1.830 RESID 22 (D): HA 4.604 4.604 4.589 0.015 RESID 22 (D): C 176.349 176.349 175.973 0.376 RESID 22 (D): CA 52.703 52.703 53.841 -1.138 RESID 22 (D): CB 39.355 39.355 40.646 -1.291 RESID 22 (D): H 8.113 8.113 8.302 -0.189 RESID 23 (N): N 115.562 115.562 116.802 -1.240 RESID 23 (N): HA 4.395 4.395 4.505 -0.110 RESID 23 (N): C 174.864 174.864 174.738 0.126 RESID 23 (N): CA 54.400 54.400 54.013 0.388 RESID 23 (N): CB 37.924 37.924 37.000 0.924 RESID 23 (N): H 8.048 8.048 8.789 -0.741 RESID 24 (N): N 117.615 117.615 116.400 1.215 RESID 24 (N): HA 4.835 4.835 4.700 0.135 RESID 24 (N): C 177.445 177.445 176.324 1.121 RESID 24 (N): CA 52.415 52.415 53.077 -0.662 RESID 24 (N): CB 38.481 38.481 39.319 -0.838 RESID 24 (N): H 8.517 8.517 8.808 -0.291 RESID 25 (G): N 114.308 114.308 108.740 5.568 RESID 25 (G): C 173.105 173.105 173.292 -0.187 RESID 25 (G): CA 45.480 45.480 45.188 0.292 RESID 25 (G): H 10.729 10.729 8.691 2.038 RESID 26 (S): N 113.267 113.267 116.504 -3.237 RESID 26 (S): HA 5.330 5.330 5.554 -0.224 RESID 26 (S): C 172.610 172.610 174.069 -1.459 RESID 26 (S): CA 57.375 57.375 56.845 0.530 RESID 26 (S): CB 66.504 66.504 65.068 1.436 RESID 26 (S): H 7.773 7.773 7.990 -0.217 RESID 27 (I): N 127.124 127.124 124.859 2.265 RESID 27 (I): HA 4.888 4.888 4.366 0.522 RESID 27 (I): C 175.876 175.876 175.737 0.139 RESID 27 (I): CA 60.036 60.036 60.729 -0.693 RESID 27 (I): CB 38.896 38.896 39.888 -0.992 RESID 27 (I): H 9.848 9.848 8.112 1.736 RESID 28 (S): N 124.825 124.825 118.475 6.350 RESID 28 (S): HA 4.771 4.771 4.879 -0.108 RESID 28 (S): C 175.395 175.395 175.599 -0.204 RESID 28 (S): CA 56.680 56.680 55.922 0.758 RESID 28 (S): CB 66.154 66.154 66.026 0.128 RESID 28 (S): H 9.347 9.347 8.241 1.106 RESID 29 (S): N 116.882 116.882 119.242 -2.360 RESID 29 (S): HA 4.144 4.144 4.042 0.102 RESID 29 (S): C 176.516 176.516 176.100 0.416 RESID 29 (S): CA 62.634 62.634 61.452 1.182 RESID 29 (S): CB 62.227 62.227 62.451 -0.224 RESID 29 (S): H 9.604 9.604 8.568 1.036 RESID 30 (S): N 116.141 116.141 118.536 -2.395 RESID 30 (S): HA 4.327 4.327 4.138 0.189 RESID 30 (S): C 177.965 177.965 176.514 1.451 RESID 30 (S): CA 61.341 61.341 60.900 0.441 RESID 30 (S): CB 62.429 62.429 62.932 -0.503 RESID 30 (S): H 8.184 8.184 8.102 0.082 RESID 31 (E): N 124.933 124.933 122.713 2.220 RESID 31 (E): HA 4.091 4.091 3.993 0.098 RESID 31 (E): C 179.355 179.355 179.418 -0.063 RESID 31 (E): CA 59.442 59.442 58.959 0.483 RESID 31 (E): CB 29.335 29.335 29.462 -0.127 RESID 31 (E): H 7.973 7.973 7.825 0.148 RESID 32 (L): N 120.778 120.778 120.224 0.554 RESID 32 (L): HA 4.167 4.167 4.166 0.001 RESID 32 (L): C 178.364 178.364 178.192 0.172 RESID 32 (L): CA 58.347 58.347 57.517 0.830 RESID 32 (L): CB 42.111 42.111 42.027 0.084 RESID 32 (L): H 8.616 8.616 8.216 0.400 RESID 33 (A): N 120.423 120.423 121.672 -1.249 RESID 33 (A): HA 3.876 3.876 3.923 -0.047 RESID 33 (A): C 179.394 179.394 179.490 -0.096 RESID 33 (A): CA 55.788 55.788 55.404 0.384 RESID 33 (A): CB 18.518 18.518 18.021 0.496 RESID 33 (A): H 8.688 8.688 8.476 0.212 RESID 34 (T): N 114.299 114.299 114.131 0.168 RESID 34 (T): HA 3.902 3.902 3.956 -0.054 RESID 34 (T): C 177.161 177.161 176.337 0.824 RESID 34 (T): CA 67.173 67.173 66.716 0.456 RESID 34 (T): CB 68.712 68.712 68.752 -0.040 RESID 34 (T): H 8.219 8.219 8.486 -0.267 RESID 35 (V): N 122.638 122.638 120.015 2.623 RESID 35 (V): HA 3.584 3.584 3.766 -0.182 RESID 35 (V): C 178.403 178.403 177.495 0.908 RESID 35 (V): CA 66.884 66.884 65.991 0.893 RESID 35 (V): CB 31.361 31.361 31.630 -0.269 RESID 35 (V): H 7.791 7.791 7.661 0.130 RESID 36 (M): N 117.307 117.307 119.271 -1.964 RESID 36 (M): HA 3.906 3.906 4.152 -0.245 RESID 36 (M): C 178.456 178.456 178.347 0.109 RESID 36 (M): CA 59.787 59.787 58.756 1.031 RESID 36 (M): CB 32.548 32.548 31.638 0.910 RESID 36 (M): H 8.308 8.308 7.227 1.081 RESID 37 (R): N 118.384 118.384 117.390 0.994 RESID 37 (R): HA 4.757 4.757 4.336 0.421 RESID 37 (R): C 181.371 181.371 178.230 3.141 RESID 37 (R): CA 58.887 58.887 58.663 0.224 RESID 37 (R): CB 30.098 30.098 29.537 0.561 RESID 37 (R): H 8.634 8.634 8.209 0.425 RESID 38 (S): N 118.916 118.916 112.432 6.484 RESID 38 (S): HA 4.339 4.339 4.318 0.021 RESID 38 (S): C 174.705 174.705 175.417 -0.712 RESID 38 (S): CA 61.793 61.793 59.676 2.117 RESID 38 (S): CB 62.713 62.713 63.228 -0.515 RESID 38 (S): H 8.226 8.226 7.468 0.758 RESID 39 (L): N 119.948 119.948 119.771 0.177 RESID 39 (L): HA 4.296 4.296 4.074 0.222 RESID 39 (L): C 176.723 176.723 177.423 -0.700 RESID 39 (L): CA 54.560 54.560 57.229 -2.669 RESID 39 (L): CB 41.989 41.989 42.395 -0.406 RESID 39 (L): H 7.331 7.331 7.885 -0.554 RESID 40 (G): N 105.997 105.997 103.187 2.810 RESID 40 (G): C 174.405 174.405 173.730 0.675 RESID 40 (G): CA 45.188 45.188 45.475 -0.287 RESID 40 (G): H 7.889 7.889 7.798 0.091 RESID 41 (L): N 120.071 120.071 119.188 0.883 RESID 41 (L): HA 4.486 4.486 4.993 -0.507 RESID 41 (L): C 175.829 175.829 175.486 0.343 RESID 41 (L): CA 54.187 54.187 53.238 0.949 RESID 41 (L): CB 42.573 42.573 43.629 -1.056 RESID 41 (L): H 7.592 7.592 7.824 -0.232 RESID 42 (S): N 112.869 112.869 115.687 -2.818 RESID 42 (S): HA 4.797 4.797 4.815 -0.018 RESID 42 (S): CA 54.960 54.960 55.968 -1.008 RESID 42 (S): CB 63.177 63.177 63.720 -0.543 RESID 42 (S): H 8.761 8.761 8.378 0.383 RESID 43 (P): HA 4.708 4.708 4.530 0.178 RESID 43 (P): C 177.533 177.533 176.160 1.373 RESID 43 (P): CA 62.175 62.175 62.363 -0.188 RESID 43 (P): CB 31.874 31.874 32.321 -0.447 RESID 44 (S): N 119.089 119.089 118.158 0.931 RESID 44 (S): HA 4.574 4.574 4.649 -0.075 RESID 44 (S): C 174.803 174.803 175.851 -1.048 RESID 44 (S): CA 56.786 56.786 56.916 -0.130 RESID 44 (S): CB 65.387 65.387 64.788 0.599 RESID 44 (S): H 9.014 9.014 8.247 0.767 RESID 45 (E): N 121.343 121.343 126.000 -4.657 RESID 45 (E): HA 3.944 3.944 3.927 0.017 RESID 45 (E): C 178.978 178.978 177.819 1.159 RESID 45 (E): CA 60.106 60.106 59.404 0.702 RESID 45 (E): CB 29.303 29.303 29.198 0.105 RESID 45 (E): H 8.925 8.925 9.174 -0.249 RESID 46 (A): N 120.822 120.822 122.178 -1.356 RESID 46 (A): HA 4.146 4.146 4.185 -0.039 RESID 46 (A): C 179.782 179.782 179.679 0.103 RESID 46 (A): CA 55.086 55.086 54.730 0.356 RESID 46 (A): CB 18.256 18.256 18.055 0.201 RESID 46 (A): H 8.339 8.339 8.274 0.065 RESID 47 (E): N 118.432 118.432 119.569 -1.137 RESID 47 (E): HA 4.074 4.074 4.021 0.053 RESID 47 (E): C 180.222 180.222 179.182 1.040 RESID 47 (E): CA 59.209 59.209 59.218 -0.009 RESID 47 (E): CB 29.885 29.885 29.407 0.478 RESID 47 (E): H 7.759 7.759 7.659 0.100 RESID 48 (V): N 120.023 120.023 119.965 0.058 RESID 48 (V): HA 3.498 3.498 3.597 -0.099 RESID 48 (V): C 177.380 177.380 177.785 -0.405 RESID 48 (V): CA 67.258 67.258 66.580 0.678 RESID 48 (V): CB 31.361 31.361 31.337 0.024 RESID 48 (V): H 8.174 8.174 8.696 -0.522 RESID 49 (N): N 118.475 118.475 116.960 1.515 RESID 49 (N): HA 4.405 4.405 4.542 -0.137 RESID 49 (N): C 177.352 177.352 176.529 0.823 RESID 49 (N): CA 56.710 56.710 56.236 0.474 RESID 49 (N): CB 38.270 38.270 38.096 0.173 RESID 49 (N): H 8.208 8.208 8.122 0.086 RESID 50 (D): N 120.147 120.147 119.115 1.032 RESID 50 (D): HA 4.482 4.482 4.558 -0.076 RESID 50 (D): C 178.973 178.973 178.978 -0.005 RESID 50 (D): CA 57.440 57.440 56.352 1.088 RESID 50 (D): CB 40.180 40.180 41.059 -0.879 RESID 50 (D): H 8.400 8.400 7.435 0.965 RESID 51 (L): N 121.706 121.706 120.545 1.161 RESID 51 (L): HA 4.108 4.108 4.110 -0.002 RESID 51 (L): C 178.796 178.796 178.631 0.165 RESID 51 (L): CA 58.132 58.132 57.247 0.885 RESID 51 (L): CB 41.890 41.890 41.863 0.027 RESID 51 (L): H 7.830 7.830 7.270 0.560 RESID 52 (M): N 117.267 117.267 114.859 2.408 RESID 52 (M): HA 4.145 4.145 4.389 -0.244 RESID 52 (M): C 178.260 178.260 177.368 0.892 RESID 52 (M): CA 57.418 57.418 56.099 1.319 RESID 52 (M): CB 30.089 30.089 31.573 -1.484 RESID 52 (M): H 8.601 8.601 8.673 -0.072 RESID 53 (N): N 115.368 115.368 118.535 -3.167 RESID 53 (N): HA 4.573 4.573 4.484 0.089 RESID 53 (N): C 176.890 176.890 176.217 0.673 RESID 53 (N): CA 55.332 55.332 56.378 -1.046 RESID 53 (N): CB 38.154 38.154 39.025 -0.871 RESID 53 (N): H 8.239 8.239 7.980 0.259 RESID 54 (E): N 117.437 117.437 116.702 0.735 RESID 54 (E): HA 4.250 4.250 4.207 0.043 RESID 54 (E): C 177.019 177.019 177.754 -0.735 RESID 54 (E): CA 57.687 57.687 58.304 -0.617 RESID 54 (E): CB 30.093 30.093 29.757 0.336 RESID 54 (E): H 7.625 7.625 7.570 0.055 RESID 55 (I): N 117.098 117.098 118.191 -1.093 RESID 55 (I): HA 3.901 3.901 3.998 -0.097 RESID 55 (I): C 176.027 176.027 175.642 0.385 RESID 55 (I): CA 62.637 62.637 62.645 -0.008 RESID 55 (I): CB 40.036 40.036 38.397 1.639 RESID 55 (I): H 7.496 7.496 7.299 0.197 RESID 56 (D): N 118.367 118.367 120.287 -1.920 RESID 56 (D): HA 4.417 4.417 4.833 -0.416 RESID 56 (D): C 175.761 175.761 176.354 -0.593 RESID 56 (D): CA 54.407 54.407 54.607 -0.200 RESID 56 (D): CB 41.233 41.233 41.536 -0.303 RESID 56 (D): H 8.329 8.329 7.812 0.517 RESID 57 (V): N 126.262 126.262 123.356 2.906 RESID 57 (V): HA 4.006 4.006 4.023 -0.017 RESID 57 (V): C 177.253 177.253 176.756 0.497 RESID 57 (V): CA 64.225 64.225 63.395 0.829 RESID 57 (V): CB 33.186 33.186 32.439 0.747 RESID 57 (V): H 8.116 8.116 9.005 -0.889 RESID 58 (D): N 116.896 116.896 118.566 -1.670 RESID 58 (D): HA 4.572 4.572 4.661 -0.089 RESID 58 (D): C 177.670 177.670 176.954 0.716 RESID 58 (D): CA 53.805 53.805 53.924 -0.119 RESID 58 (D): CB 39.993 39.993 41.344 -1.351 RESID 58 (D): H 8.356 8.356 8.233 0.123 RESID 59 (G): N 107.989 107.989 108.697 -0.708 RESID 59 (G): C 174.661 174.661 175.292 -0.631 RESID 59 (G): CA 47.079 47.079 45.403 1.676 RESID 59 (G): H 7.622 7.622 8.289 -0.667 RESID 60 (N): N 118.703 118.703 118.487 0.216 RESID 60 (N): HA 4.542 4.542 4.635 -0.093 RESID 60 (N): C 175.787 175.787 175.106 0.681 RESID 60 (N): CA 52.283 52.283 52.375 -0.092 RESID 60 (N): CB 37.184 37.184 38.916 -1.732 RESID 60 (N): H 8.096 8.096 8.725 -0.629 RESID 61 (H): N 117.475 117.475 116.571 0.904 RESID 61 (H): HA 3.868 3.868 4.225 -0.357 RESID 61 (H): C 172.407 172.407 172.944 -0.537 RESID 61 (H): CA 56.428 56.428 57.396 -0.968 RESID 61 (H): CB 26.973 26.973 27.747 -0.774 RESID 61 (H): H 9.998 9.998 8.051 1.947 RESID 62 (Q): N 112.629 112.629 115.748 -3.119 RESID 62 (Q): HA 4.809 4.809 4.980 -0.171 RESID 62 (Q): C 174.654 174.654 174.564 0.090 RESID 62 (Q): CA 53.808 53.808 54.442 -0.634 RESID 62 (Q): CB 32.125 32.125 32.543 -0.418 RESID 62 (Q): H 7.541 7.541 8.337 -0.796 RESID 63 (I): N 123.800 123.800 125.796 -1.996 RESID 63 (I): HA 5.046 5.046 4.673 0.373 RESID 63 (I): C 176.626 176.626 176.171 0.455 RESID 63 (I): CA 59.893 59.893 58.188 1.705 RESID 63 (I): CB 39.180 39.180 37.091 2.089 RESID 63 (I): H 9.312 9.312 8.563 0.749 RESID 64 (E): N 128.941 128.941 128.102 0.839 RESID 64 (E): HA 4.976 4.976 4.655 0.321 RESID 64 (E): C 178.001 178.001 177.832 0.169 RESID 64 (E): CA 57.720 57.720 54.914 2.806 RESID 64 (E): CB 31.228 31.228 31.884 -0.656 RESID 64 (E): H 8.846 8.846 8.209 0.637 RESID 65 (F): N 124.119 124.119 122.081 2.038 RESID 65 (F): HA 3.526 3.526 4.273 -0.747 RESID 65 (F): C 176.981 176.981 177.369 -0.388 RESID 65 (F): CA 62.264 62.264 61.943 0.321 RESID 65 (F): CB 37.824 37.824 39.306 -1.482 RESID 65 (F): H 9.488 9.488 8.844 0.644 RESID 66 (S): N 112.445 112.445 114.644 -2.199 RESID 66 (S): HA 3.667 3.667 4.376 -0.709 RESID 66 (S): C 177.385 177.385 176.389 0.996 RESID 66 (S): CA 61.503 61.503 61.381 0.122 RESID 66 (S): CB 61.285 61.285 62.639 -1.354 RESID 66 (S): H 8.972 8.972 8.316 0.656 RESID 67 (E): N 122.775 122.775 123.529 -0.754 RESID 67 (E): HA 4.120 4.120 3.985 0.136 RESID 67 (E): C 178.567 178.567 178.793 -0.226 RESID 67 (E): CA 57.843 57.843 59.476 -1.633 RESID 67 (E): CB 29.249 29.249 29.375 -0.126 RESID 67 (E): H 6.799 6.799 7.494 -0.695 RESID 68 (F): N 123.231 123.231 119.906 3.325 RESID 68 (F): HA 3.831 3.831 3.962 -0.131 RESID 68 (F): C 175.936 175.936 177.277 -1.341 RESID 68 (F): CA 61.116 61.116 61.119 -0.003 RESID 68 (F): CB 40.215 40.215 39.016 1.199 RESID 68 (F): H 8.176 8.176 8.463 -0.287 RESID 69 (L): N 118.554 118.554 117.866 0.688 RESID 69 (L): HA 3.166 3.166 3.487 -0.321 RESID 69 (L): C 179.074 179.074 179.038 0.036 RESID 69 (L): CA 57.132 57.132 57.762 -0.630 RESID 69 (L): CB 41.266 41.266 41.137 0.129 RESID 69 (L): H 8.626 8.626 7.463 1.163 RESID 70 (A): N 120.878 120.878 121.153 -0.275 RESID 70 (A): HA 3.885 3.885 4.030 -0.145 RESID 70 (A): C 179.914 179.914 180.160 -0.246 RESID 70 (A): CA 54.970 54.970 54.491 0.479 RESID 70 (A): CB 17.777 17.777 17.950 -0.173 RESID 70 (A): H 7.322 7.322 7.692 -0.370 RESID 71 (L): N 118.871 118.871 116.681 2.190 RESID 71 (L): HA 3.928 3.928 3.780 0.148 RESID 71 (L): C 178.009 178.009 177.244 0.765 RESID 71 (L): CA 57.744 57.744 56.562 1.182 RESID 71 (L): CB 41.412 41.412 41.493 -0.081 RESID 71 (L): H 7.219 7.219 7.149 0.070 RESID 72 (M): N 113.480 113.480 111.196 2.284 RESID 72 (M): HA 4.165 4.165 4.281 -0.116 RESID 72 (M): CA 55.413 55.413 55.303 0.110 RESID 72 (M): CB 31.199 31.199 33.070 -1.871 RESID 72 (M): H 7.486 7.486 7.459 0.027 RESID 73 (S): HA 4.337 4.337 4.631 -0.294 RESID 73 (S): C 174.241 174.241 175.507 -1.266 RESID 73 (S): CA 59.132 59.132 57.843 1.289 RESID 73 (S): CB 63.649 63.649 64.800 -1.151 RESID 73 (S): H 7.699 7.699 7.792 -0.093 RESID 74 (R): N 121.213 121.213 121.046 0.167 RESID 74 (R): HA 4.211 4.211 4.136 0.075 RESID 74 (R): C 175.638 175.638 175.161 0.477 RESID 74 (R): CA 56.850 56.850 57.207 -0.357 RESID 74 (R): CB 30.672 30.672 30.611 0.061 RESID 74 (R): H 7.400 7.400 7.872 -0.472 RESID 75 (Q): N 118.914 118.914 116.835 2.079 RESID 75 (Q): CB 29.315 29.315 31.003 -1.688 RESID 75 (Q): H 8.090 8.090 7.475 0.615 RESID 77 (K): HA 4.387 4.387 4.125 0.262 RESID 77 (K): C 176.410 176.410 176.844 -0.434 RESID 77 (K): CA 56.042 56.042 57.694 -1.653 RESID 77 (K): CB 33.157 33.157 31.940 1.217 RESID 78 (S): N 116.257 116.257 112.097 4.160 RESID 78 (S): HA 4.422 4.422 4.163 0.259 RESID 78 (S): C 174.436 174.436 172.936 1.500 RESID 78 (S): CA 58.366 58.366 58.724 -0.358 RESID 78 (S): CB 63.855 63.855 62.656 1.199 RESID 78 (S): H 8.332 8.332 8.305 0.027 RESID 79 (N): N 120.267 120.267 117.251 3.016 RESID 79 (N): HA 4.727 4.727 4.849 -0.122 RESID 79 (N): C 174.966 174.966 173.365 1.601 RESID 79 (N): CA 53.467 53.467 52.362 1.105 RESID 79 (N): CB 38.869 38.869 39.228 -0.359 RESID 79 (N): H 8.548 8.548 8.020 0.528 RESID 80 (D): N 119.659 119.659 119.970 -0.311 RESID 80 (D): HA 4.617 4.617 4.858 -0.241 RESID 80 (D): C 176.412 176.412 176.097 0.315 RESID 80 (D): CA 54.710 54.710 52.014 2.696 RESID 80 (D): CB 41.223 41.223 42.427 -1.204 RESID 80 (D): H 8.325 8.325 7.786 0.539 RESID 81 (S): N 115.425 115.425 116.048 -0.623 RESID 81 (S): HA 4.414 4.414 4.257 0.157 RESID 81 (S): C 174.733 174.733 174.624 0.109 RESID 81 (S): CA 59.183 59.183 59.736 -0.553 RESID 81 (S): CB 63.784 63.784 63.606 0.178 RESID 81 (S): H 8.256 8.256 8.524 -0.268 RESID 82 (E): N 121.456 121.456 121.830 -0.374 RESID 82 (E): HA 4.323 4.323 4.063 0.260 RESID 82 (E): C 176.385 176.385 176.445 -0.060 RESID 82 (E): CA 56.728 56.728 57.554 -0.826 RESID 82 (E): CB 29.872 29.872 29.536 0.336 RESID 82 (E): H 8.375 8.375 8.301 0.074 RESID 83 (Q): N 120.069 120.069 115.009 5.060 RESID 83 (Q): HA 4.305 4.305 3.987 0.318 RESID 83 (Q): C 176.054 176.054 176.444 -0.390 RESID 83 (Q): CA 56.147 56.147 57.245 -1.098 RESID 83 (Q): CB 29.303 29.303 27.127 2.176 RESID 83 (Q): H 8.233 8.233 8.612 -0.379 RESID 84 (E): N 122.390 122.390 117.156 5.234 RESID 84 (E): HA 4.291 4.291 4.270 0.021 RESID 84 (E): C 177.528 177.528 176.973 0.555 RESID 84 (E): CA 57.198 57.198 58.151 -0.953 RESID 84 (E): CB 30.113 30.113 29.905 0.208 RESID 84 (E): H 8.567 8.567 8.361 0.206 RESID 85 (L): N 122.788 122.788 119.244 3.544 RESID 85 (L): HA 4.195 4.195 4.229 -0.034 RESID 85 (L): CA 56.517 56.517 57.204 -0.687 RESID 85 (L): CB 42.416 42.416 41.470 0.946 RESID 85 (L): H 8.434 8.434 8.031 0.403 RESID 86 (L): N 119.558 119.558 119.149 0.409 RESID 86 (L): HA 4.157 4.157 3.877 0.280 RESID 86 (L): CA 56.119 56.119 58.453 -2.334 RESID 86 (L): CB 41.558 41.558 41.202 0.356 RESID 86 (L): H 8.037 8.037 8.192 -0.155 RESID 87 (E): N 121.323 121.323 119.770 1.553 RESID 87 (E): HA 3.923 3.923 3.968 -0.045 RESID 87 (E): CA 59.547 59.547 59.066 0.481 RESID 87 (E): CB 29.343 29.343 27.708 1.635 RESID 87 (E): H 8.192 8.192 8.619 -0.427 RESID 88 (A): N 119.942 119.942 120.560 -0.618 RESID 88 (A): HA 4.076 4.076 4.228 -0.152 RESID 88 (A): C 178.281 178.281 177.608 0.673 RESID 88 (A): CA 54.481 54.481 53.793 0.688 RESID 88 (A): CB 18.810 18.810 18.476 0.334 RESID 88 (A): H 8.363 8.363 7.657 0.706 RESID 89 (F): N 111.807 111.807 115.914 -4.107 RESID 89 (F): HA 4.489 4.489 4.492 -0.003 RESID 89 (F): C 176.632 176.632 175.822 0.810 RESID 89 (F): CA 58.478 58.478 57.710 0.768 RESID 89 (F): CB 38.642 38.642 40.659 -2.017 RESID 89 (F): H 7.855 7.855 7.908 -0.053 RESID 90 (K): N 120.375 120.375 121.605 -1.230 RESID 90 (K): HA 3.998 3.998 4.138 -0.140 RESID 90 (K): C 178.490 178.490 177.706 0.784 RESID 90 (K): CA 59.994 59.994 58.453 1.542 RESID 90 (K): CB 31.914 31.914 31.926 -0.012 RESID 90 (K): H 7.957 7.957 7.587 0.370 RESID 91 (V): N 116.643 116.643 118.754 -2.111 RESID 91 (V): HA 3.874 3.874 3.760 0.114 RESID 91 (V): C 175.413 175.413 176.845 -1.432 RESID 91 (V): CA 63.693 63.693 65.412 -1.719 RESID 91 (V): CB 31.234 31.234 31.971 -0.737 RESID 91 (V): H 7.389 7.389 8.089 -0.700 RESID 92 (F): N 115.769 115.769 116.103 -0.334 RESID 92 (F): HA 4.520 4.520 4.355 0.165 RESID 92 (F): CA 59.175 59.175 58.017 1.158 RESID 92 (F): CB 40.234 40.234 39.049 1.185 RESID 92 (F): H 7.534 7.534 7.457 0.077 RESID 93 (D): N 115.397 115.397 119.061 -3.664 RESID 93 (D): HA 4.858 4.858 4.726 0.132 RESID 93 (D): C 177.421 177.421 177.229 0.192 RESID 93 (D): CA 52.466 52.466 55.315 -2.849 RESID 93 (D): CB 38.980 38.980 40.417 -1.437 RESID 93 (D): H 7.543 7.543 8.502 -0.959 RESID 94 (K): N 125.591 125.591 126.371 -0.780 RESID 94 (K): HA 4.079 4.079 4.341 -0.262 RESID 94 (K): C 177.856 177.856 177.796 0.060 RESID 94 (K): CA 57.930 57.930 57.398 0.532 RESID 94 (K): CB 32.394 32.394 32.809 -0.415 RESID 94 (K): H 7.873 7.873 8.241 -0.368 RESID 95 (N): N 112.796 112.796 117.384 -4.588 RESID 95 (N): HA 4.797 4.797 4.647 0.150 RESID 95 (N): C 176.619 176.619 176.006 0.613 RESID 95 (N): CA 51.910 51.910 53.787 -1.877 RESID 95 (N): CB 37.276 37.276 38.820 -1.544 RESID 95 (N): H 8.272 8.272 8.249 0.023 RESID 96 (G): N 109.132 109.132 109.762 -0.630 RESID 96 (G): C 174.799 174.799 173.633 1.166 RESID 96 (G): CA 47.571 47.571 45.502 2.069 RESID 96 (G): H 7.654 7.654 8.302 -0.648 RESID 97 (D): N 118.796 118.796 120.452 -1.656 RESID 97 (D): HA 4.530 4.530 4.729 -0.199 RESID 97 (D): C 177.137 177.137 177.196 -0.059 RESID 97 (D): CA 53.392 53.392 53.250 0.142 RESID 97 (D): CB 40.389 40.389 41.366 -0.977 RESID 97 (D): H 8.090 8.090 8.646 -0.556 RESID 98 (G): N 112.962 112.962 108.454 4.508 RESID 98 (G): C 172.142 172.142 174.025 -1.883 RESID 98 (G): CA 45.724 45.724 45.844 -0.120 RESID 98 (G): H 10.329 10.329 8.425 1.904 RESID 99 (L): N 119.691 119.691 121.601 -1.910 RESID 99 (L): HA 4.762 4.762 4.697 0.065 RESID 99 (L): C 176.162 176.162 175.107 1.055 RESID 99 (L): CA 52.824 52.824 53.448 -0.624 RESID 99 (L): CB 44.782 44.782 45.050 -0.268 RESID 99 (L): H 8.000 8.000 8.299 -0.299 RESID 100 (I): N 127.464 127.464 119.898 7.566 RESID 100 (I): HA 4.674 4.674 4.968 -0.294 RESID 100 (I): C 175.006 175.006 175.113 -0.107 RESID 100 (I): CA 60.420 60.420 58.751 1.669 RESID 100 (I): CB 37.811 37.811 40.473 -2.662 RESID 100 (I): H 9.491 9.491 8.167 1.324 RESID 101 (S): N 123.104 123.104 118.435 4.669 RESID 101 (S): HA 4.770 4.770 4.779 -0.009 RESID 101 (S): C 174.847 174.847 175.151 -0.304 RESID 101 (S): CA 55.854 55.854 56.424 -0.570 RESID 101 (S): CB 65.994 65.994 66.472 -0.478 RESID 101 (S): H 9.058 9.058 8.466 0.592 RESID 102 (A): N 124.316 124.316 122.801 1.515 RESID 102 (A): HA 3.616 3.616 4.661 -1.045 RESID 102 (A): C 179.388 179.388 179.202 0.186 RESID 102 (A): CA 55.724 55.724 54.716 1.008 RESID 102 (A): CB 17.315 17.315 18.902 -1.587 RESID 102 (A): H 8.587 8.587 8.888 -0.301 RESID 103 (A): N 118.346 118.346 120.283 -1.937 RESID 103 (A): HA 4.000 4.000 4.034 -0.034 RESID 103 (A): C 181.188 181.188 179.111 2.077 RESID 103 (A): CA 55.058 55.058 53.986 1.072 RESID 103 (A): CB 18.389 18.389 17.990 0.399 RESID 103 (A): H 8.266 8.266 8.119 0.147 RESID 104 (E): N 120.568 120.568 120.332 0.236 RESID 104 (E): HA 4.056 4.056 4.092 -0.036 RESID 104 (E): C 178.762 178.762 178.591 0.171 RESID 104 (E): CA 59.968 59.968 59.326 0.642 RESID 104 (E): CB 28.911 28.911 29.997 -1.085 RESID 104 (E): H 7.928 7.928 7.759 0.169 RESID 105 (L): N 117.903 117.903 117.288 0.615 RESID 105 (L): HA 4.029 4.029 3.858 0.171 RESID 105 (L): C 178.497 178.497 178.321 0.176 RESID 105 (L): CA 58.453 58.453 57.966 0.487 RESID 105 (L): CB 43.192 43.192 41.678 1.514 RESID 105 (L): H 7.926 7.926 7.920 0.006 RESID 106 (K): N 115.836 115.836 118.223 -2.387 RESID 106 (K): HA 3.799 3.799 4.263 -0.465 RESID 106 (K): C 179.102 179.102 179.263 -0.161 RESID 106 (K): CA 60.172 60.172 58.872 1.300 RESID 106 (K): CB 32.610 32.610 32.849 -0.239 RESID 106 (K): H 8.337 8.337 7.707 0.630 RESID 107 (H): N 119.620 119.620 119.426 0.194 RESID 107 (H): HA 4.254 4.254 4.441 -0.187 RESID 107 (H): C 178.167 178.167 177.808 0.359 RESID 107 (H): CA 59.928 59.928 57.719 2.209 RESID 107 (H): CB 30.584 30.584 30.325 0.260 RESID 107 (H): H 8.502 8.502 7.844 0.658 RESID 108 (V): N 118.595 118.595 121.277 -2.682 RESID 108 (V): HA 3.656 3.656 3.666 -0.010 RESID 108 (V): C 178.608 178.608 177.027 1.581 RESID 108 (V): CA 66.356 66.356 65.210 1.146 RESID 108 (V): CB 32.315 32.315 30.902 1.413 RESID 108 (V): H 8.348 8.348 8.592 -0.244 RESID 109 (L): N 116.755 116.755 119.402 -2.647 RESID 109 (L): HA 4.144 4.144 4.031 0.113 RESID 109 (L): C 179.267 179.267 178.089 1.178 RESID 109 (L): CA 57.454 57.454 57.235 0.219 RESID 109 (L): CB 42.103 42.103 42.026 0.077 RESID 109 (L): H 8.251 8.251 7.439 0.812 RESID 110 (T): N 111.046 111.046 111.740 -0.694 RESID 110 (T): HA 4.256 4.256 4.350 -0.094 RESID 110 (T): C 175.897 175.897 175.080 0.817 RESID 110 (T): CA 64.465 64.465 63.240 1.225 RESID 110 (T): CB 69.431 69.431 69.207 0.224 RESID 110 (T): H 8.085 8.085 7.974 0.111 RESID 111 (S): N 117.074 117.074 117.374 -0.300 RESID 111 (S): HA 4.406 4.406 4.342 0.064 RESID 111 (S): C 175.051 175.051 174.807 0.244 RESID 111 (S): CA 59.968 59.968 59.570 0.398 RESID 111 (S): CB 63.391 63.391 62.997 0.394 RESID 111 (S): H 7.681 7.681 7.262 0.419 RESID 112 (I): N 119.783 119.783 120.318 -0.535 RESID 112 (I): HA 4.091 4.091 3.866 0.225 RESID 112 (I): C 177.040 177.040 176.609 0.431 RESID 112 (I): CA 62.524 62.524 61.798 0.726 RESID 112 (I): CB 38.344 38.344 37.537 0.807 RESID 112 (I): H 7.444 7.444 7.312 0.132 RESID 113 (G): N 110.432 110.432 109.702 0.730 RESID 113 (G): C 174.442 174.442 173.265 1.177 RESID 113 (G): CA 45.643 45.643 45.189 0.454 RESID 113 (G): H 8.148 8.148 7.796 0.352 RESID 114 (E): N 120.374 120.374 118.918 1.456 RESID 114 (E): HA 4.266 4.266 4.272 -0.006 RESID 114 (E): C 176.556 176.556 177.285 -0.729 RESID 114 (E): CA 56.773 56.773 56.972 -0.199 RESID 114 (E): CB 30.290 30.290 30.199 0.091 RESID 114 (E): H 8.092 8.092 8.245 -0.153 RESID 115 (K): N 121.383 121.383 122.518 -1.135 RESID 115 (K): HA 4.335 4.335 4.239 0.096 RESID 115 (K): C 176.654 176.654 175.386 1.268 RESID 115 (K): CA 56.299 56.299 56.791 -0.492 RESID 115 (K): CB 32.839 32.839 31.165 1.674 RESID 115 (K): H 8.221 8.221 8.095 0.126 RESID 116 (L): N 123.146 123.146 125.883 -2.737 RESID 116 (L): HA 4.421 4.421 4.695 -0.274 RESID 116 (L): C 177.677 177.677 175.714 1.963 RESID 116 (L): CA 55.320 55.320 54.987 0.333 RESID 116 (L): CB 42.309 42.309 44.729 -2.420 RESID 116 (L): H 8.265 8.265 8.254 0.011 RESID 117 (T): N 113.859 113.859 114.546 -0.687 RESID 117 (T): HA 4.337 4.337 4.599 -0.262 RESID 117 (T): C 174.535 174.535 174.083 0.452 RESID 117 (T): CA 61.824 61.824 60.359 1.465 RESID 117 (T): CB 70.096 70.096 71.464 -1.368 RESID 117 (T): H 8.182 8.182 8.132 0.050 RESID 118 (D): N 122.049 122.049 119.414 2.635 RESID 118 (D): HA 4.533 4.533 4.657 -0.124 RESID 118 (D): C 176.728 176.728 176.884 -0.156 RESID 118 (D): CA 55.218 55.218 55.294 -0.076 RESID 118 (D): CB 40.852 40.852 40.970 -0.118 RESID 118 (D): H 8.367 8.367 8.639 -0.272 RESID 119 (A): N 123.432 123.432 120.743 2.689 RESID 119 (A): HA 4.219 4.219 4.356 -0.137 RESID 119 (A): C 178.486 178.486 177.976 0.510 RESID 119 (A): CA 53.433 53.433 52.905 0.528 RESID 119 (A): CB 19.075 19.075 18.223 0.852 RESID 119 (A): H 8.206 8.206 7.982 0.224 RESID 120 (E): N 118.592 118.592 116.939 1.653 RESID 120 (E): HA 4.182 4.182 4.030 0.152 RESID 120 (E): C 177.133 177.133 177.538 -0.405 RESID 120 (E): CA 57.105 57.105 58.947 -1.842 RESID 120 (E): CB 30.052 30.052 29.562 0.490 RESID 120 (E): H 8.187 8.187 8.047 0.140 RESID 121 (L): N 121.427 121.427 109.827 11.600 RESID 121 (L): HA 4.204 4.204 4.447 -0.243 RESID 121 (L): C 177.710 177.710 177.006 0.704 RESID 121 (L): CA 55.752 55.752 55.248 0.504 RESID 121 (L): CB 42.258 42.258 43.393 -1.135 RESID 121 (L): H 8.020 8.020 7.413 0.607 RESID 122 (E): N 119.850 119.850 119.194 0.656 RESID 122 (E): HA 4.127 4.127 4.224 -0.097 RESID 122 (E): C 176.518 176.518 176.010 0.508 RESID 122 (E): CA 57.014 57.014 55.755 1.259 RESID 122 (E): CB 30.056 30.056 28.606 1.450 RESID 122 (E): H 8.118 8.118 8.008 0.110 RESID 123 (H): N 118.817 118.817 119.764 -0.947 RESID 123 (H): CA 56.259 56.259 57.932 -1.673 RESID 123 (H): H 8.106 8.106 7.398 0.708 N HA C CA CB H RESID 3 (N): ----- -0.217 -0.393 0.635 -0.260 ----- RESID 4 (L): 0.188 0.244 1.004 -1.165 1.296 -0.476 RESID 5 (T): -2.182 -0.157 0.412 0.724 -0.247 0.988 RESID 6 (E): 0.089 0.141 1.000 0.142 0.014 0.165 RESID 7 (E): -0.211 0.187 0.162 1.403 0.242 1.180 RESID 8 (Q): 1.346 0.389 1.499 0.545 1.341 0.388 RESID 9 (I): 0.840 0.718 0.033 1.270 0.511 0.274 RESID 10 (A): 0.700 0.205 0.965 -0.045 -0.086 -0.116 RESID 11 (E): 0.331 0.063 0.976 0.643 0.685 -0.128 RESID 12 (F): -0.602 0.287 0.454 3.867 1.534 0.594 RESID 13 (K): 4.905 -0.537 0.406 0.462 -0.455 0.207 RESID 14 (E): 0.996 -0.338 0.937 0.957 -0.535 -0.444 RESID 15 (A): -3.918 -0.017 -1.054 -0.446 0.553 -0.886 RESID 16 (F): 0.492 -0.514 -0.082 0.590 0.875 0.080 RESID 17 (A): -2.291 -0.085 -0.018 -0.094 -0.494 -0.315 RESID 18 (L): -2.885 -0.096 -0.019 -0.753 -0.111 -0.754 RESID 19 (F): 0.777 -0.169 0.790 -0.113 1.756 -0.266 RESID 20 (D): -3.106 -0.203 0.403 -2.158 -3.007 -0.496 RESID 21 (K): -0.426 -0.200 0.207 0.309 -0.385 -1.127 RESID 22 (D): -1.830 0.015 0.376 -1.138 -1.291 -0.189 RESID 23 (N): -1.240 -0.110 0.126 0.388 0.924 -0.741 RESID 24 (N): 1.215 0.135 1.121 -0.662 -0.838 -0.291 RESID 25 (G): 5.568 ----- -0.187 0.292 ----- 2.038 RESID 26 (S): -3.237 -0.224 -1.459 0.530 1.436 -0.217 RESID 27 (I): 2.265 0.522 0.139 -0.693 -0.992 1.736 RESID 28 (S): 6.350 -0.108 -0.204 0.758 0.128 1.106 RESID 29 (S): -2.360 0.102 0.416 1.182 -0.224 1.036 RESID 30 (S): -2.395 0.189 1.451 0.441 -0.503 0.082 RESID 31 (E): 2.220 0.098 -0.063 0.483 -0.127 0.148 RESID 32 (L): 0.554 0.001 0.172 0.830 0.084 0.400 RESID 33 (A): -1.249 -0.047 -0.096 0.384 0.496 0.212 RESID 34 (T): 0.168 -0.054 0.824 0.456 -0.040 -0.267 RESID 35 (V): 2.623 -0.182 0.908 0.893 -0.269 0.130 RESID 36 (M): -1.964 -0.245 0.109 1.031 0.910 1.081 RESID 37 (R): 0.994 0.421 3.141 0.224 0.561 0.425 RESID 38 (S): 6.484 0.021 -0.712 2.117 -0.515 0.758 RESID 39 (L): 0.177 0.222 -0.700 -2.669 -0.406 -0.554 RESID 40 (G): 2.810 ----- 0.675 -0.287 ----- 0.091 RESID 41 (L): 0.883 -0.507 0.343 0.949 -1.056 -0.232 RESID 42 (S): -2.818 -0.018 ----- -1.008 -0.543 0.383 RESID 43 (P): ----- 0.178 1.373 -0.188 -0.447 ----- RESID 44 (S): 0.931 -0.075 -1.048 -0.130 0.599 0.767 RESID 45 (E): -4.657 0.017 1.159 0.702 0.105 -0.249 RESID 46 (A): -1.356 -0.039 0.103 0.356 0.201 0.065 RESID 47 (E): -1.137 0.053 1.040 -0.009 0.478 0.100 RESID 48 (V): 0.058 -0.099 -0.405 0.678 0.024 -0.522 RESID 49 (N): 1.515 -0.137 0.823 0.474 0.173 0.086 RESID 50 (D): 1.032 -0.076 -0.005 1.088 -0.879 0.965 RESID 51 (L): 1.161 -0.002 0.165 0.885 0.027 0.560 RESID 52 (M): 2.408 -0.244 0.892 1.319 -1.484 -0.072 RESID 53 (N): -3.167 0.089 0.673 -1.046 -0.871 0.259 RESID 54 (E): 0.735 0.043 -0.735 -0.617 0.336 0.055 RESID 55 (I): -1.093 -0.097 0.385 -0.008 1.639 0.197 RESID 56 (D): -1.920 -0.416 -0.593 -0.200 -0.303 0.517 RESID 57 (V): 2.906 -0.017 0.497 0.829 0.747 -0.889 RESID 58 (D): -1.670 -0.089 0.716 -0.119 -1.351 0.123 RESID 59 (G): -0.708 ----- -0.631 1.676 ----- -0.667 RESID 60 (N): 0.216 -0.093 0.681 -0.092 -1.732 -0.629 RESID 61 (H): 0.904 -0.357 -0.537 -0.968 -0.774 1.947 RESID 62 (Q): -3.119 -0.171 0.090 -0.634 -0.418 -0.796 RESID 63 (I): -1.996 0.373 0.455 1.705 2.089 0.749 RESID 64 (E): 0.839 0.321 0.169 2.806 -0.656 0.637 RESID 65 (F): 2.038 -0.747 -0.388 0.321 -1.482 0.644 RESID 66 (S): -2.199 -0.709 0.996 0.122 -1.354 0.656 RESID 67 (E): -0.754 0.136 -0.226 -1.633 -0.126 -0.695 RESID 68 (F): 3.325 -0.131 -1.341 -0.003 1.199 -0.287 RESID 69 (L): 0.688 -0.321 0.036 -0.630 0.129 1.163 RESID 70 (A): -0.275 -0.145 -0.246 0.479 -0.173 -0.370 RESID 71 (L): 2.190 0.148 0.765 1.182 -0.081 0.070 RESID 72 (M): 2.284 -0.116 ----- 0.110 -1.871 0.027 RESID 73 (S): ----- -0.294 -1.266 1.289 -1.151 -0.093 RESID 74 (R): 0.167 0.075 0.477 -0.357 0.061 -0.472 RESID 75 (Q): 2.079 ----- ----- ----- -1.688 0.615 RESID 77 (K): ----- 0.262 -0.434 -1.653 1.217 ----- RESID 78 (S): 4.160 0.259 1.500 -0.358 1.199 0.027 RESID 79 (N): 3.016 -0.122 1.601 1.105 -0.359 0.528 RESID 80 (D): -0.311 -0.241 0.315 2.696 -1.204 0.539 RESID 81 (S): -0.623 0.157 0.109 -0.553 0.178 -0.268 RESID 82 (E): -0.374 0.260 -0.060 -0.826 0.336 0.074 RESID 83 (Q): 5.060 0.318 -0.390 -1.098 2.176 -0.379 RESID 84 (E): 5.234 0.021 0.555 -0.953 0.208 0.206 RESID 85 (L): 3.544 -0.034 ----- -0.687 0.946 0.403 RESID 86 (L): 0.409 0.280 ----- -2.334 0.356 -0.155 RESID 87 (E): 1.553 -0.045 ----- 0.481 1.635 -0.427 RESID 88 (A): -0.618 -0.152 0.673 0.688 0.334 0.706 RESID 89 (F): -4.107 -0.003 0.810 0.768 -2.017 -0.053 RESID 90 (K): -1.230 -0.140 0.784 1.542 -0.012 0.370 RESID 91 (V): -2.111 0.114 -1.432 -1.719 -0.737 -0.700 RESID 92 (F): -0.334 0.165 ----- 1.158 1.185 0.077 RESID 93 (D): -3.664 0.132 0.192 -2.849 -1.437 -0.959 RESID 94 (K): -0.780 -0.262 0.060 0.532 -0.415 -0.368 RESID 95 (N): -4.588 0.150 0.613 -1.877 -1.544 0.023 RESID 96 (G): -0.630 ----- 1.166 2.069 ----- -0.648 RESID 97 (D): -1.656 -0.199 -0.059 0.142 -0.977 -0.556 RESID 98 (G): 4.508 ----- -1.883 -0.120 ----- 1.904 RESID 99 (L): -1.910 0.065 1.055 -0.624 -0.268 -0.299 RESID 100 (I): 7.566 -0.294 -0.107 1.669 -2.662 1.324 RESID 101 (S): 4.669 -0.009 -0.304 -0.570 -0.478 0.592 RESID 102 (A): 1.515 -1.045 0.186 1.008 -1.587 -0.301 RESID 103 (A): -1.937 -0.034 2.077 1.072 0.399 0.147 RESID 104 (E): 0.236 -0.036 0.171 0.642 -1.085 0.169 RESID 105 (L): 0.615 0.171 0.176 0.487 1.514 0.006 RESID 106 (K): -2.387 -0.465 -0.161 1.300 -0.239 0.630 RESID 107 (H): 0.194 -0.187 0.359 2.209 0.260 0.658 RESID 108 (V): -2.682 -0.010 1.581 1.146 1.413 -0.244 RESID 109 (L): -2.647 0.113 1.178 0.219 0.077 0.812 RESID 110 (T): -0.694 -0.094 0.817 1.225 0.224 0.111 RESID 111 (S): -0.300 0.064 0.244 0.398 0.394 0.419 RESID 112 (I): -0.535 0.225 0.431 0.726 0.807 0.132 RESID 113 (G): 0.730 ----- 1.177 0.454 ----- 0.352 RESID 114 (E): 1.456 -0.006 -0.729 -0.199 0.091 -0.153 RESID 115 (K): -1.135 0.096 1.268 -0.492 1.674 0.126 RESID 116 (L): -2.737 -0.274 1.963 0.333 -2.420 0.011 RESID 117 (T): -0.687 -0.262 0.452 1.465 -1.368 0.050 RESID 118 (D): 2.635 -0.124 -0.156 -0.076 -0.118 -0.272 RESID 119 (A): 2.689 -0.137 0.510 0.528 0.852 0.224 RESID 120 (E): 1.653 0.152 -0.405 -1.842 0.490 0.140 RESID 121 (L): 11.600 -0.243 0.704 0.504 -1.135 0.607 RESID 122 (E): 0.656 -0.097 0.508 1.259 1.450 0.110 RESID 123 (H): -0.947 ----- ----- -1.673 ----- 0.708 DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 116 Average Difference: -0.308 +/- 2.653 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 125 Average Difference: 0.018 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.839 ppm Count: 112 Average Difference: -0.315 +/- 0.781 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 120 Average Difference: -0.237 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.020 ppm Count: 114 Average Difference: 0.079 +/- 1.022 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 117 Average Difference: -0.144 +/- 0.610 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.607 -0.100 RESID 2 (S): CA 58.342 58.342 58.487 -0.145 RESID 2 (S): CB 63.883 63.883 63.625 0.258 RESID 3 (N): HA 4.764 4.764 4.912 -0.148 RESID 3 (N): C 174.784 174.784 174.557 0.227 RESID 3 (N): CA 53.125 53.125 52.361 0.764 RESID 3 (N): CB 38.893 38.893 41.284 -2.391 RESID 4 (L): N 121.466 121.466 123.752 -2.286 RESID 4 (L): HA 4.700 4.700 4.698 0.002 RESID 4 (L): C 177.665 177.665 177.472 0.193 RESID 4 (L): CA 54.512 54.512 55.869 -1.357 RESID 4 (L): CB 43.639 43.639 42.295 1.344 RESID 4 (L): H 8.097 8.097 8.471 -0.374 RESID 5 (T): N 112.990 112.990 114.410 -1.420 RESID 5 (T): HA 4.481 4.481 4.668 -0.187 RESID 5 (T): C 175.474 175.474 175.260 0.214 RESID 5 (T): CA 60.528 60.528 59.868 0.660 RESID 5 (T): CB 71.244 71.244 71.513 -0.269 RESID 5 (T): H 8.778 8.778 7.668 1.110 RESID 6 (E): N 120.343 120.343 119.925 0.418 RESID 6 (E): HA 4.002 4.002 3.968 0.034 RESID 6 (E): C 179.568 179.568 178.668 0.900 RESID 6 (E): CA 60.176 60.176 59.752 0.424 RESID 6 (E): CB 29.225 29.225 29.222 0.003 RESID 6 (E): H 9.078 9.078 8.969 0.109 RESID 7 (E): N 119.544 119.544 120.071 -0.527 RESID 7 (E): HA 4.111 4.111 4.043 0.068 RESID 7 (E): C 179.170 179.170 179.081 0.089 RESID 7 (E): CA 60.037 60.037 58.986 1.051 RESID 7 (E): CB 29.117 29.117 29.357 -0.240 RESID 7 (E): H 8.820 8.820 7.684 1.136 RESID 8 (Q): N 119.824 119.824 118.780 1.044 RESID 8 (Q): HA 4.164 4.164 3.870 0.294 RESID 8 (Q): C 179.652 179.652 178.780 0.872 RESID 8 (Q): CA 58.752 58.752 58.682 0.070 RESID 8 (Q): CB 29.739 29.739 28.755 0.984 RESID 8 (Q): H 7.812 7.812 7.511 0.301 RESID 9 (I): N 120.978 120.978 120.564 0.414 RESID 9 (I): HA 3.852 3.852 4.097 -0.245 RESID 9 (I): C 177.899 177.899 178.153 -0.254 RESID 9 (I): CA 66.576 66.576 65.752 0.824 RESID 9 (I): CB 37.989 37.989 37.763 0.226 RESID 9 (I): H 8.634 8.634 8.319 0.315 RESID 10 (A): N 121.528 121.528 119.805 1.723 RESID 10 (A): HA 4.106 4.106 4.102 0.004 RESID 10 (A): C 180.886 180.886 180.309 0.577 RESID 10 (A): CA 55.418 55.418 55.414 0.004 RESID 10 (A): CB 17.775 17.775 18.009 -0.234 RESID 10 (A): H 8.142 8.142 7.972 0.170 RESID 11 (E): N 118.807 118.807 119.185 -0.378 RESID 11 (E): HA 4.214 4.214 4.184 0.030 RESID 11 (E): C 180.292 180.292 178.797 1.495 RESID 11 (E): CA 59.364 59.364 58.668 0.696 RESID 11 (E): CB 29.788 29.788 29.480 0.308 RESID 11 (E): H 7.810 7.810 7.702 0.108 RESID 12 (F): N 118.671 118.671 119.851 -1.180 RESID 12 (F): HA 4.647 4.647 4.468 0.179 RESID 12 (F): C 179.032 179.032 177.495 1.537 RESID 12 (F): CA 63.160 63.160 59.737 3.423 RESID 12 (F): CB 39.015 39.015 38.379 0.636 RESID 12 (F): H 8.432 8.432 8.599 -0.167 RESID 13 (K): N 123.536 123.536 119.370 4.166 RESID 13 (K): HA 3.840 3.840 4.208 -0.368 RESID 13 (K): C 179.114 179.114 179.022 0.092 RESID 13 (K): CA 60.088 60.088 60.227 -0.139 RESID 13 (K): CB 31.652 31.652 32.156 -0.504 RESID 13 (K): H 8.981 8.981 8.692 0.289 RESID 14 (E): N 119.691 119.691 119.014 0.677 RESID 14 (E): HA 4.097 4.097 4.310 -0.213 RESID 14 (E): C 179.285 179.285 178.505 0.780 RESID 14 (E): CA 59.245 59.245 58.424 0.821 RESID 14 (E): CB 29.641 29.641 29.747 -0.106 RESID 14 (E): H 7.737 7.737 7.612 0.125 RESID 15 (A): N 120.127 120.127 123.094 -2.967 RESID 15 (A): HA 4.167 4.167 4.075 0.092 RESID 15 (A): C 178.607 178.607 179.589 -0.982 RESID 15 (A): CA 55.059 55.059 55.103 -0.044 RESID 15 (A): CB 19.131 19.131 18.594 0.537 RESID 15 (A): H 7.747 7.747 7.643 0.104 RESID 16 (F): N 119.058 119.058 118.695 0.363 RESID 16 (F): HA 3.307 3.307 3.614 -0.307 RESID 16 (F): C 177.236 177.236 177.018 0.218 RESID 16 (F): CA 61.705 61.705 60.465 1.240 RESID 16 (F): CB 39.752 39.752 38.694 1.058 RESID 16 (F): H 8.908 8.908 8.596 0.312 RESID 17 (A): N 119.352 119.352 122.621 -3.269 RESID 17 (A): HA 4.123 4.123 3.908 0.215 RESID 17 (A): C 178.680 178.680 178.826 -0.146 RESID 17 (A): CA 54.539 54.539 54.556 -0.017 RESID 17 (A): CB 18.215 18.215 18.157 0.058 RESID 17 (A): H 7.877 7.877 8.025 -0.148 RESID 18 (L): N 115.281 115.281 117.062 -1.781 RESID 18 (L): HA 4.055 4.055 3.875 0.180 RESID 18 (L): C 178.393 178.393 177.558 0.835 RESID 18 (L): CA 56.642 56.642 57.351 -0.709 RESID 18 (L): CB 41.743 41.743 41.315 0.428 RESID 18 (L): H 7.369 7.369 7.982 -0.613 RESID 19 (F): N 115.719 115.719 112.357 3.362 RESID 19 (F): HA 4.209 4.209 4.372 -0.163 RESID 19 (F): C 176.704 176.704 175.535 1.169 RESID 19 (F): CA 59.233 59.233 58.895 0.338 RESID 19 (F): CB 41.670 41.670 40.437 1.233 RESID 19 (F): H 7.468 7.468 7.225 0.243 RESID 20 (D): N 117.209 117.209 120.137 -2.928 RESID 20 (D): HA 4.461 4.461 4.503 -0.042 RESID 20 (D): C 176.557 176.557 176.175 0.382 RESID 20 (D): CA 52.245 52.245 54.593 -2.349 RESID 20 (D): CB 39.147 39.147 41.121 -1.974 RESID 20 (D): H 7.488 7.488 7.857 -0.369 RESID 21 (K): N 124.086 124.086 125.656 -1.570 RESID 21 (K): HA 3.998 3.998 4.187 -0.189 RESID 21 (K): C 177.844 177.844 177.844 0.000 RESID 21 (K): CA 58.308 58.308 58.169 0.139 RESID 21 (K): CB 32.452 32.452 32.790 -0.338 RESID 21 (K): H 7.376 7.376 8.051 -0.675 RESID 22 (D): N 114.097 114.097 115.670 -1.573 RESID 22 (D): HA 4.604 4.604 4.569 0.035 RESID 22 (D): C 176.349 176.349 175.644 0.705 RESID 22 (D): CA 52.703 52.703 54.015 -1.312 RESID 22 (D): CB 39.355 39.355 40.562 -1.207 RESID 22 (D): H 8.113 8.113 8.005 0.108 RESID 23 (N): N 115.562 115.562 114.446 1.116 RESID 23 (N): HA 4.395 4.395 4.498 -0.103 RESID 23 (N): C 174.864 174.864 175.128 -0.264 RESID 23 (N): CA 54.400 54.400 54.005 0.396 RESID 23 (N): CB 37.924 37.924 36.279 1.645 RESID 23 (N): H 8.048 8.048 8.285 -0.237 RESID 24 (N): N 117.615 117.615 117.618 -0.003 RESID 24 (N): HA 4.835 4.835 4.680 0.155 RESID 24 (N): C 177.445 177.445 176.278 1.167 RESID 24 (N): CA 52.415 52.415 53.203 -0.788 RESID 24 (N): CB 38.481 38.481 38.562 -0.081 RESID 24 (N): H 8.517 8.517 8.325 0.192 RESID 25 (G): N 114.308 114.308 107.913 6.395 RESID 25 (G): C 173.105 173.105 173.272 -0.167 RESID 25 (G): CA 45.480 45.480 45.125 0.355 RESID 25 (G): H 10.729 10.729 8.216 2.513 RESID 26 (S): N 113.267 113.267 116.316 -3.049 RESID 26 (S): HA 5.330 5.330 5.674 -0.344 RESID 26 (S): C 172.610 172.610 173.229 -0.619 RESID 26 (S): CA 57.375 57.375 57.181 0.194 RESID 26 (S): CB 66.504 66.504 66.975 -0.471 RESID 26 (S): H 7.773 7.773 7.993 -0.220 RESID 27 (I): N 127.124 127.124 121.592 5.532 RESID 27 (I): HA 4.888 4.888 4.407 0.481 RESID 27 (I): C 175.876 175.876 175.247 0.629 RESID 27 (I): CA 60.036 60.036 60.128 -0.092 RESID 27 (I): CB 38.896 38.896 41.427 -2.531 RESID 27 (I): H 9.848 9.848 8.645 1.203 RESID 28 (S): N 124.825 124.825 118.890 5.935 RESID 28 (S): HA 4.771 4.771 5.144 -0.373 RESID 28 (S): C 175.395 175.395 175.962 -0.567 RESID 28 (S): CA 56.680 56.680 55.035 1.645 RESID 28 (S): CB 66.154 66.154 65.195 0.959 RESID 28 (S): H 9.347 9.347 8.341 1.006 RESID 29 (S): N 116.882 116.882 121.033 -4.151 RESID 29 (S): HA 4.144 4.144 4.216 -0.072 RESID 29 (S): C 176.516 176.516 176.536 -0.020 RESID 29 (S): CA 62.634 62.634 61.615 1.019 RESID 29 (S): CB 62.227 62.227 62.888 -0.661 RESID 29 (S): H 9.604 9.604 9.126 0.478 RESID 30 (S): N 116.141 116.141 117.620 -1.479 RESID 30 (S): HA 4.327 4.327 4.028 0.299 RESID 30 (S): C 177.965 177.965 176.274 1.691 RESID 30 (S): CA 61.341 61.341 61.959 -0.618 RESID 30 (S): CB 62.429 62.429 62.950 -0.521 RESID 30 (S): H 8.184 8.184 8.000 0.184 RESID 31 (E): N 124.933 124.933 121.928 3.005 RESID 31 (E): HA 4.091 4.091 4.028 0.063 RESID 31 (E): C 179.355 179.355 178.978 0.377 RESID 31 (E): CA 59.442 59.442 59.062 0.380 RESID 31 (E): CB 29.335 29.335 29.538 -0.203 RESID 31 (E): H 7.973 7.973 8.053 -0.080 RESID 32 (L): N 120.778 120.778 120.173 0.605 RESID 32 (L): HA 4.167 4.167 4.193 -0.026 RESID 32 (L): C 178.364 178.364 178.523 -0.159 RESID 32 (L): CA 58.347 58.347 57.999 0.348 RESID 32 (L): CB 42.111 42.111 42.003 0.108 RESID 32 (L): H 8.616 8.616 8.407 0.209 RESID 33 (A): N 120.423 120.423 120.814 -0.391 RESID 33 (A): HA 3.876 3.876 4.037 -0.161 RESID 33 (A): C 179.394 179.394 179.495 -0.101 RESID 33 (A): CA 55.788 55.788 55.310 0.478 RESID 33 (A): CB 18.518 18.518 18.032 0.486 RESID 33 (A): H 8.688 8.688 8.193 0.495 RESID 34 (T): N 114.299 114.299 114.274 0.025 RESID 34 (T): HA 3.902 3.902 4.013 -0.111 RESID 34 (T): C 177.161 177.161 176.056 1.105 RESID 34 (T): CA 67.173 67.173 67.152 0.021 RESID 34 (T): CB 68.712 68.712 68.876 -0.164 RESID 34 (T): H 8.219 8.219 8.047 0.172 RESID 35 (V): N 122.638 122.638 120.232 2.406 RESID 35 (V): HA 3.584 3.584 3.836 -0.252 RESID 35 (V): C 178.403 178.403 177.182 1.221 RESID 35 (V): CA 66.884 66.884 64.790 2.094 RESID 35 (V): CB 31.361 31.361 31.216 0.145 RESID 35 (V): H 7.791 7.791 7.537 0.254 RESID 36 (M): N 117.307 117.307 119.840 -2.533 RESID 36 (M): HA 3.906 3.906 4.110 -0.204 RESID 36 (M): C 178.456 178.456 178.203 0.253 RESID 36 (M): CA 59.787 59.787 58.917 0.870 RESID 36 (M): CB 32.548 32.548 31.710 0.838 RESID 36 (M): H 8.308 8.308 7.703 0.605 RESID 37 (R): N 118.384 118.384 117.675 0.709 RESID 37 (R): HA 4.757 4.757 4.148 0.609 RESID 37 (R): C 181.371 181.371 178.897 2.474 RESID 37 (R): CA 58.887 58.887 58.933 -0.046 RESID 37 (R): CB 30.098 30.098 29.242 0.856 RESID 37 (R): H 8.634 8.634 8.105 0.529 RESID 38 (S): N 118.916 118.916 114.377 4.539 RESID 38 (S): HA 4.339 4.339 4.249 0.090 RESID 38 (S): C 174.705 174.705 176.648 -1.943 RESID 38 (S): CA 61.793 61.793 60.677 1.116 RESID 38 (S): CB 62.713 62.713 63.173 -0.460 RESID 38 (S): H 8.226 8.226 7.371 0.855 RESID 39 (L): N 119.948 119.948 120.151 -0.203 RESID 39 (L): HA 4.296 4.296 3.964 0.332 RESID 39 (L): C 176.723 176.723 177.995 -1.272 RESID 39 (L): CA 54.560 54.560 57.889 -3.329 RESID 39 (L): CB 41.989 41.989 42.583 -0.594 RESID 39 (L): H 7.331 7.331 7.912 -0.581 RESID 40 (G): N 105.997 105.997 103.162 2.835 RESID 40 (G): C 174.405 174.405 173.502 0.903 RESID 40 (G): CA 45.188 45.188 44.802 0.386 RESID 40 (G): H 7.889 7.889 7.967 -0.078 RESID 41 (L): N 120.071 120.071 118.191 1.880 RESID 41 (L): HA 4.486 4.486 5.071 -0.585 RESID 41 (L): C 175.829 175.829 175.104 0.725 RESID 41 (L): CA 54.187 54.187 52.660 1.527 RESID 41 (L): CB 42.573 42.573 44.003 -1.430 RESID 41 (L): H 7.592 7.592 7.632 -0.040 RESID 42 (S): N 112.869 112.869 114.941 -2.072 RESID 42 (S): HA 4.797 4.797 4.787 0.010 RESID 42 (S): CA 54.960 54.960 55.559 -0.599 RESID 42 (S): CB 63.177 63.177 64.154 -0.977 RESID 42 (S): H 8.761 8.761 8.342 0.419 RESID 43 (P): HA 4.708 4.708 4.625 0.083 RESID 43 (P): C 177.533 177.533 176.120 1.413 RESID 43 (P): CA 62.175 62.175 62.352 -0.177 RESID 43 (P): CB 31.874 31.874 32.325 -0.451 RESID 44 (S): N 119.089 119.089 118.178 0.911 RESID 44 (S): HA 4.574 4.574 4.395 0.179 RESID 44 (S): C 174.803 174.803 176.077 -1.274 RESID 44 (S): CA 56.786 56.786 57.851 -1.065 RESID 44 (S): CB 65.387 65.387 64.703 0.684 RESID 44 (S): H 9.014 9.014 8.162 0.852 RESID 45 (E): N 121.343 121.343 123.538 -2.195 RESID 45 (E): HA 3.944 3.944 3.924 0.020 RESID 45 (E): C 178.978 178.978 178.172 0.806 RESID 45 (E): CA 60.106 60.106 59.601 0.505 RESID 45 (E): CB 29.303 29.303 29.214 0.089 RESID 45 (E): H 8.925 8.925 9.000 -0.075 RESID 46 (A): N 120.822 120.822 122.266 -1.444 RESID 46 (A): HA 4.146 4.146 4.180 -0.034 RESID 46 (A): C 179.782 179.782 179.560 0.222 RESID 46 (A): CA 55.086 55.086 54.919 0.167 RESID 46 (A): CB 18.256 18.256 17.721 0.535 RESID 46 (A): H 8.339 8.339 8.245 0.094 RESID 47 (E): N 118.432 118.432 117.823 0.609 RESID 47 (E): HA 4.074 4.074 4.125 -0.051 RESID 47 (E): C 180.222 180.222 178.859 1.363 RESID 47 (E): CA 59.209 59.209 59.052 0.157 RESID 47 (E): CB 29.885 29.885 28.927 0.958 RESID 47 (E): H 7.759 7.759 8.525 -0.766 RESID 48 (V): N 120.023 120.023 119.505 0.518 RESID 48 (V): HA 3.498 3.498 3.852 -0.354 RESID 48 (V): C 177.380 177.380 177.743 -0.363 RESID 48 (V): CA 67.258 67.258 65.037 2.221 RESID 48 (V): CB 31.361 31.361 30.958 0.403 RESID 48 (V): H 8.174 8.174 8.491 -0.317 RESID 49 (N): N 118.475 118.475 119.140 -0.665 RESID 49 (N): HA 4.405 4.405 4.465 -0.060 RESID 49 (N): C 177.352 177.352 177.293 0.059 RESID 49 (N): CA 56.710 56.710 56.820 -0.110 RESID 49 (N): CB 38.270 38.270 38.203 0.067 RESID 49 (N): H 8.208 8.208 8.168 0.040 RESID 50 (D): N 120.147 120.147 120.605 -0.458 RESID 50 (D): HA 4.482 4.482 4.493 -0.011 RESID 50 (D): C 178.973 178.973 178.329 0.644 RESID 50 (D): CA 57.440 57.440 56.713 0.727 RESID 50 (D): CB 40.180 40.180 40.958 -0.778 RESID 50 (D): H 8.400 8.400 7.715 0.685 RESID 51 (L): N 121.706 121.706 119.755 1.951 RESID 51 (L): HA 4.108 4.108 4.243 -0.135 RESID 51 (L): C 178.796 178.796 178.892 -0.096 RESID 51 (L): CA 58.132 58.132 57.034 1.098 RESID 51 (L): CB 41.890 41.890 42.207 -0.317 RESID 51 (L): H 7.830 7.830 7.902 -0.072 RESID 52 (M): N 117.267 117.267 117.226 0.041 RESID 52 (M): HA 4.145 4.145 4.204 -0.059 RESID 52 (M): C 178.260 178.260 178.685 -0.425 RESID 52 (M): CA 57.418 57.418 56.924 0.494 RESID 52 (M): CB 30.089 30.089 31.094 -1.005 RESID 52 (M): H 8.601 8.601 8.671 -0.070 RESID 53 (N): N 115.368 115.368 118.140 -2.772 RESID 53 (N): HA 4.573 4.573 4.385 0.188 RESID 53 (N): C 176.890 176.890 176.068 0.822 RESID 53 (N): CA 55.332 55.332 56.182 -0.850 RESID 53 (N): CB 38.154 38.154 38.413 -0.260 RESID 53 (N): H 8.239 8.239 7.921 0.318 RESID 54 (E): N 117.437 117.437 117.579 -0.142 RESID 54 (E): HA 4.250 4.250 4.084 0.166 RESID 54 (E): C 177.019 177.019 179.059 -2.040 RESID 54 (E): CA 57.687 57.687 58.534 -0.847 RESID 54 (E): CB 30.093 30.093 29.759 0.334 RESID 54 (E): H 7.625 7.625 7.736 -0.111 RESID 55 (I): N 117.098 117.098 118.312 -1.214 RESID 55 (I): HA 3.901 3.901 3.681 0.220 RESID 55 (I): C 176.027 176.027 176.018 0.009 RESID 55 (I): CA 62.637 62.637 63.948 -1.311 RESID 55 (I): CB 40.036 40.036 37.901 2.135 RESID 55 (I): H 7.496 7.496 7.336 0.160 RESID 56 (D): N 118.367 118.367 119.551 -1.184 RESID 56 (D): HA 4.417 4.417 4.712 -0.295 RESID 56 (D): C 175.761 175.761 176.320 -0.559 RESID 56 (D): CA 54.407 54.407 54.449 -0.042 RESID 56 (D): CB 41.233 41.233 41.202 0.031 RESID 56 (D): H 8.329 8.329 7.661 0.668 RESID 57 (V): N 126.262 126.262 122.771 3.491 RESID 57 (V): HA 4.006 4.006 3.976 0.030 RESID 57 (V): C 177.253 177.253 176.617 0.636 RESID 57 (V): CA 64.225 64.225 63.486 0.739 RESID 57 (V): CB 33.186 33.186 32.224 0.962 RESID 57 (V): H 8.116 8.116 8.184 -0.068 RESID 58 (D): N 116.896 116.896 118.040 -1.144 RESID 58 (D): HA 4.572 4.572 4.605 -0.033 RESID 58 (D): C 177.670 177.670 176.665 1.005 RESID 58 (D): CA 53.805 53.805 53.831 -0.026 RESID 58 (D): CB 39.993 39.993 41.564 -1.571 RESID 58 (D): H 8.356 8.356 8.051 0.305 RESID 59 (G): N 107.989 107.989 108.593 -0.604 RESID 59 (G): C 174.661 174.661 174.617 0.044 RESID 59 (G): CA 47.079 47.079 45.258 1.821 RESID 59 (G): H 7.622 7.622 8.126 -0.504 RESID 60 (N): N 118.703 118.703 118.541 0.162 RESID 60 (N): HA 4.542 4.542 4.653 -0.111 RESID 60 (N): C 175.787 175.787 174.590 1.197 RESID 60 (N): CA 52.283 52.283 52.124 0.159 RESID 60 (N): CB 37.184 37.184 39.078 -1.894 RESID 60 (N): H 8.096 8.096 8.377 -0.281 RESID 61 (H): N 117.475 117.475 114.088 3.387 RESID 61 (H): HA 3.868 3.868 4.231 -0.363 RESID 61 (H): C 172.407 172.407 173.283 -0.876 RESID 61 (H): CA 56.428 56.428 57.383 -0.954 RESID 61 (H): CB 26.973 26.973 26.281 0.692 RESID 61 (H): H 9.998 9.998 8.149 1.849 RESID 62 (Q): N 112.629 112.629 116.122 -3.493 RESID 62 (Q): HA 4.809 4.809 5.400 -0.591 RESID 62 (Q): C 174.654 174.654 174.561 0.093 RESID 62 (Q): CA 53.808 53.808 54.476 -0.668 RESID 62 (Q): CB 32.125 32.125 32.866 -0.741 RESID 62 (Q): H 7.541 7.541 8.671 -1.130 RESID 63 (I): N 123.800 123.800 124.454 -0.654 RESID 63 (I): HA 5.046 5.046 4.481 0.565 RESID 63 (I): C 176.626 176.626 175.631 0.995 RESID 63 (I): CA 59.893 59.893 58.404 1.490 RESID 63 (I): CB 39.180 39.180 38.864 0.316 RESID 63 (I): H 9.312 9.312 8.828 0.484 RESID 64 (E): N 128.941 128.941 125.787 3.154 RESID 64 (E): HA 4.976 4.976 5.139 -0.163 RESID 64 (E): C 178.001 178.001 177.275 0.726 RESID 64 (E): CA 57.720 57.720 54.340 3.380 RESID 64 (E): CB 31.228 31.228 32.716 -1.488 RESID 64 (E): H 8.846 8.846 8.671 0.175 RESID 65 (F): N 124.119 124.119 122.227 1.892 RESID 65 (F): HA 3.526 3.526 3.587 -0.061 RESID 65 (F): C 176.981 176.981 177.000 -0.019 RESID 65 (F): CA 62.264 62.264 62.248 0.016 RESID 65 (F): CB 37.824 37.824 39.057 -1.234 RESID 65 (F): H 9.488 9.488 9.153 0.335 RESID 66 (S): N 112.445 112.445 114.298 -1.853 RESID 66 (S): HA 3.667 3.667 4.145 -0.478 RESID 66 (S): C 177.385 177.385 176.092 1.293 RESID 66 (S): CA 61.503 61.503 61.754 -0.251 RESID 66 (S): CB 61.285 61.285 62.798 -1.513 RESID 66 (S): H 8.972 8.972 8.628 0.344 RESID 67 (E): N 122.775 122.775 122.776 -0.001 RESID 67 (E): HA 4.120 4.120 3.913 0.207 RESID 67 (E): C 178.567 178.567 178.914 -0.347 RESID 67 (E): CA 57.843 57.843 59.171 -1.328 RESID 67 (E): CB 29.249 29.249 29.520 -0.272 RESID 67 (E): H 6.799 6.799 7.908 -1.109 RESID 68 (F): N 123.231 123.231 119.291 3.940 RESID 68 (F): HA 3.831 3.831 4.072 -0.241 RESID 68 (F): C 175.936 175.936 176.651 -0.715 RESID 68 (F): CA 61.116 61.116 61.507 -0.391 RESID 68 (F): CB 40.215 40.215 39.130 1.085 RESID 68 (F): H 8.176 8.176 8.635 -0.459 RESID 69 (L): N 118.554 118.554 115.139 3.415 RESID 69 (L): HA 3.166 3.166 3.895 -0.729 RESID 69 (L): C 179.074 179.074 178.388 0.686 RESID 69 (L): CA 57.132 57.132 56.450 0.682 RESID 69 (L): CB 41.266 41.266 41.838 -0.572 RESID 69 (L): H 8.626 8.626 7.347 1.279 RESID 70 (A): N 120.878 120.878 124.202 -3.324 RESID 70 (A): HA 3.885 3.885 3.889 -0.004 RESID 70 (A): C 179.914 179.914 179.237 0.677 RESID 70 (A): CA 54.970 54.970 54.892 0.078 RESID 70 (A): CB 17.777 17.777 17.722 0.055 RESID 70 (A): H 7.322 7.322 7.832 -0.510 RESID 71 (L): N 118.871 118.871 115.976 2.895 RESID 71 (L): HA 3.928 3.928 3.576 0.352 RESID 71 (L): C 178.009 178.009 178.134 -0.125 RESID 71 (L): CA 57.744 57.744 57.095 0.649 RESID 71 (L): CB 41.412 41.412 41.092 0.320 RESID 71 (L): H 7.219 7.219 7.416 -0.197 RESID 72 (M): N 113.480 113.480 113.992 -0.512 RESID 72 (M): HA 4.165 4.165 4.269 -0.104 RESID 72 (M): CA 55.413 55.413 57.629 -2.216 RESID 72 (M): CB 31.199 31.199 33.519 -2.320 RESID 72 (M): H 7.486 7.486 7.913 -0.427 RESID 73 (S): HA 4.337 4.337 4.184 0.153 RESID 73 (S): C 174.241 174.241 176.299 -2.058 RESID 73 (S): CA 59.132 59.132 61.477 -2.345 RESID 73 (S): CB 63.649 63.649 62.759 0.890 RESID 73 (S): H 7.699 7.699 8.129 -0.430 RESID 74 (R): N 121.213 121.213 117.887 3.326 RESID 74 (R): HA 4.211 4.211 4.370 -0.159 RESID 74 (R): C 175.638 175.638 175.837 -0.199 RESID 74 (R): CA 56.850 56.850 56.681 0.169 RESID 74 (R): CB 30.672 30.672 29.404 1.268 RESID 74 (R): H 7.400 7.400 8.328 -0.928 RESID 75 (Q): N 118.914 118.914 118.547 0.367 RESID 75 (Q): CB 29.315 29.315 28.965 0.350 RESID 75 (Q): H 8.090 8.090 7.638 0.452 RESID 77 (K): HA 4.387 4.387 4.538 -0.151 RESID 77 (K): C 176.410 176.410 175.902 0.508 RESID 77 (K): CA 56.042 56.042 55.571 0.471 RESID 77 (K): CB 33.157 33.157 33.508 -0.351 RESID 78 (S): N 116.257 116.257 114.928 1.329 RESID 78 (S): HA 4.422 4.422 4.605 -0.183 RESID 78 (S): C 174.436 174.436 173.632 0.804 RESID 78 (S): CA 58.366 58.366 56.267 2.099 RESID 78 (S): CB 63.855 63.855 64.852 -0.997 RESID 78 (S): H 8.332 8.332 7.591 0.741 RESID 79 (N): N 120.267 120.267 119.690 0.577 RESID 79 (N): HA 4.727 4.727 4.413 0.314 RESID 79 (N): C 174.966 174.966 174.266 0.700 RESID 79 (N): CA 53.467 53.467 53.722 -0.255 RESID 79 (N): CB 38.869 38.869 37.738 1.131 RESID 79 (N): H 8.548 8.548 8.492 0.056 RESID 80 (D): N 119.659 119.659 122.342 -2.683 RESID 80 (D): HA 4.617 4.617 4.866 -0.249 RESID 80 (D): C 176.412 176.412 175.370 1.042 RESID 80 (D): CA 54.710 54.710 52.557 2.153 RESID 80 (D): CB 41.223 41.223 43.623 -2.400 RESID 80 (D): H 8.325 8.325 7.924 0.401 RESID 81 (S): N 115.425 115.425 115.318 0.107 RESID 81 (S): HA 4.414 4.414 4.364 0.050 RESID 81 (S): C 174.733 174.733 174.620 0.113 RESID 81 (S): CA 59.183 59.183 60.087 -0.904 RESID 81 (S): CB 63.784 63.784 63.654 0.130 RESID 81 (S): H 8.256 8.256 8.403 -0.147 RESID 82 (E): N 121.456 121.456 121.775 -0.319 RESID 82 (E): HA 4.323 4.323 4.285 0.038 RESID 82 (E): C 176.385 176.385 175.913 0.472 RESID 82 (E): CA 56.728 56.728 56.452 0.276 RESID 82 (E): CB 29.872 29.872 29.544 0.328 RESID 82 (E): H 8.375 8.375 8.548 -0.173 RESID 83 (Q): N 120.069 120.069 122.883 -2.814 RESID 83 (Q): HA 4.305 4.305 4.626 -0.321 RESID 83 (Q): C 176.054 176.054 176.732 -0.678 RESID 83 (Q): CA 56.147 56.147 55.134 1.013 RESID 83 (Q): CB 29.303 29.303 29.864 -0.561 RESID 83 (Q): H 8.233 8.233 8.434 -0.201 RESID 84 (E): N 122.390 122.390 122.309 0.081 RESID 84 (E): HA 4.291 4.291 4.208 0.083 RESID 84 (E): C 177.528 177.528 176.907 0.621 RESID 84 (E): CA 57.198 57.198 58.053 -0.855 RESID 84 (E): CB 30.113 30.113 29.455 0.658 RESID 84 (E): H 8.567 8.567 8.117 0.450 RESID 85 (L): N 122.788 122.788 118.446 4.342 RESID 85 (L): HA 4.195 4.195 4.370 -0.175 RESID 85 (L): CA 56.517 56.517 54.847 1.669 RESID 85 (L): CB 42.416 42.416 40.685 1.731 RESID 85 (L): H 8.434 8.434 8.102 0.332 RESID 86 (L): N 119.558 119.558 119.864 -0.306 RESID 86 (L): HA 4.157 4.157 4.389 -0.232 RESID 86 (L): CA 56.119 56.119 57.095 -0.976 RESID 86 (L): CB 41.558 41.558 42.725 -1.167 RESID 86 (L): H 8.037 8.037 7.424 0.613 RESID 87 (E): N 121.323 121.323 118.749 2.574 RESID 87 (E): HA 3.923 3.923 4.118 -0.195 RESID 87 (E): CA 59.547 59.547 59.136 0.411 RESID 87 (E): CB 29.343 29.343 29.013 0.330 RESID 87 (E): H 8.192 8.192 8.282 -0.090 RESID 88 (A): N 119.942 119.942 119.356 0.586 RESID 88 (A): HA 4.076 4.076 4.604 -0.528 RESID 88 (A): C 178.281 178.281 176.820 1.461 RESID 88 (A): CA 54.481 54.481 52.558 1.923 RESID 88 (A): CB 18.810 18.810 19.434 -0.625 RESID 88 (A): H 8.363 8.363 7.511 0.852 RESID 89 (F): N 111.807 111.807 115.763 -3.956 RESID 89 (F): HA 4.489 4.489 4.722 -0.233 RESID 89 (F): C 176.632 176.632 175.565 1.067 RESID 89 (F): CA 58.478 58.478 57.412 1.066 RESID 89 (F): CB 38.642 38.642 41.105 -2.463 RESID 89 (F): H 7.855 7.855 7.715 0.140 RESID 90 (K): N 120.375 120.375 122.120 -1.745 RESID 90 (K): HA 3.998 3.998 4.350 -0.352 RESID 90 (K): C 178.490 178.490 178.022 0.468 RESID 90 (K): CA 59.994 59.994 58.112 1.882 RESID 90 (K): CB 31.914 31.914 32.714 -0.800 RESID 90 (K): H 7.957 7.957 7.603 0.354 RESID 91 (V): N 116.643 116.643 119.375 -2.732 RESID 91 (V): HA 3.874 3.874 3.745 0.129 RESID 91 (V): C 175.413 175.413 176.685 -1.272 RESID 91 (V): CA 63.693 63.693 65.342 -1.649 RESID 91 (V): CB 31.234 31.234 31.740 -0.506 RESID 91 (V): H 7.389 7.389 8.368 -0.979 RESID 92 (F): N 115.769 115.769 116.546 -0.777 RESID 92 (F): HA 4.520 4.520 4.324 0.196 RESID 92 (F): CA 59.175 59.175 60.100 -0.925 RESID 92 (F): CB 40.234 40.234 39.125 1.109 RESID 92 (F): H 7.534 7.534 7.788 -0.254 RESID 93 (D): N 115.397 115.397 118.786 -3.389 RESID 93 (D): HA 4.858 4.858 4.664 0.194 RESID 93 (D): C 177.421 177.421 176.923 0.498 RESID 93 (D): CA 52.466 52.466 54.700 -2.234 RESID 93 (D): CB 38.980 38.980 40.699 -1.719 RESID 93 (D): H 7.543 7.543 8.139 -0.596 RESID 94 (K): N 125.591 125.591 125.299 0.292 RESID 94 (K): HA 4.079 4.079 4.271 -0.192 RESID 94 (K): C 177.856 177.856 177.239 0.617 RESID 94 (K): CA 57.930 57.930 56.701 1.229 RESID 94 (K): CB 32.394 32.394 32.638 -0.244 RESID 94 (K): H 7.873 7.873 8.306 -0.433 RESID 95 (N): N 112.796 112.796 116.662 -3.866 RESID 95 (N): HA 4.797 4.797 4.728 0.069 RESID 95 (N): C 176.619 176.619 175.514 1.105 RESID 95 (N): CA 51.910 51.910 52.605 -0.695 RESID 95 (N): CB 37.276 37.276 37.485 -0.209 RESID 95 (N): H 8.272 8.272 7.808 0.464 RESID 96 (G): N 109.132 109.132 108.305 0.827 RESID 96 (G): C 174.799 174.799 174.511 0.288 RESID 96 (G): CA 47.571 47.571 46.419 1.152 RESID 96 (G): H 7.654 7.654 7.737 -0.083 RESID 97 (D): N 118.796 118.796 121.455 -2.659 RESID 97 (D): HA 4.530 4.530 4.630 -0.100 RESID 97 (D): C 177.137 177.137 177.747 -0.610 RESID 97 (D): CA 53.392 53.392 53.341 0.051 RESID 97 (D): CB 40.389 40.389 41.687 -1.298 RESID 97 (D): H 8.090 8.090 8.576 -0.486 RESID 98 (G): N 112.962 112.962 107.416 5.546 RESID 98 (G): C 172.142 172.142 173.509 -1.367 RESID 98 (G): CA 45.724 45.724 45.520 0.204 RESID 98 (G): H 10.329 10.329 7.956 2.373 RESID 99 (L): N 119.691 119.691 118.850 0.841 RESID 99 (L): HA 4.762 4.762 4.673 0.089 RESID 99 (L): C 176.162 176.162 174.171 1.991 RESID 99 (L): CA 52.824 52.824 54.297 -1.473 RESID 99 (L): CB 44.782 44.782 45.644 -0.862 RESID 99 (L): H 8.000 8.000 8.331 -0.331 RESID 100 (I): N 127.464 127.464 115.938 11.526 RESID 100 (I): HA 4.674 4.674 4.949 -0.275 RESID 100 (I): C 175.006 175.006 175.188 -0.182 RESID 100 (I): CA 60.420 60.420 59.773 0.647 RESID 100 (I): CB 37.811 37.811 40.572 -2.760 RESID 100 (I): H 9.491 9.491 8.205 1.286 RESID 101 (S): N 123.104 123.104 118.382 4.722 RESID 101 (S): HA 4.770 4.770 5.018 -0.248 RESID 101 (S): C 174.847 174.847 175.324 -0.477 RESID 101 (S): CA 55.854 55.854 57.079 -1.225 RESID 101 (S): CB 65.994 65.994 65.933 0.061 RESID 101 (S): H 9.058 9.058 8.202 0.856 RESID 102 (A): N 124.316 124.316 123.784 0.532 RESID 102 (A): HA 3.616 3.616 4.364 -0.748 RESID 102 (A): C 179.388 179.388 179.204 0.184 RESID 102 (A): CA 55.724 55.724 55.637 0.087 RESID 102 (A): CB 17.315 17.315 17.749 -0.434 RESID 102 (A): H 8.587 8.587 8.139 0.448 RESID 103 (A): N 118.346 118.346 120.145 -1.799 RESID 103 (A): HA 4.000 4.000 4.033 -0.033 RESID 103 (A): C 181.188 181.188 179.394 1.794 RESID 103 (A): CA 55.058 55.058 54.798 0.260 RESID 103 (A): CB 18.389 18.389 18.106 0.283 RESID 103 (A): H 8.266 8.266 8.092 0.174 RESID 104 (E): N 120.568 120.568 116.846 3.722 RESID 104 (E): HA 4.056 4.056 4.247 -0.191 RESID 104 (E): C 178.762 178.762 177.922 0.840 RESID 104 (E): CA 59.968 59.968 58.420 1.548 RESID 104 (E): CB 28.911 28.911 29.757 -0.846 RESID 104 (E): H 7.928 7.928 8.132 -0.204 RESID 105 (L): N 117.903 117.903 120.598 -2.695 RESID 105 (L): HA 4.029 4.029 4.511 -0.481 RESID 105 (L): C 178.497 178.497 178.389 0.108 RESID 105 (L): CA 58.453 58.453 56.677 1.776 RESID 105 (L): CB 43.192 43.192 42.479 0.713 RESID 105 (L): H 7.926 7.926 8.402 -0.476 RESID 106 (K): N 115.836 115.836 119.492 -3.656 RESID 106 (K): HA 3.799 3.799 4.176 -0.377 RESID 106 (K): C 179.102 179.102 177.827 1.275 RESID 106 (K): CA 60.172 60.172 58.839 1.333 RESID 106 (K): CB 32.610 32.610 32.340 0.270 RESID 106 (K): H 8.337 8.337 8.079 0.258 RESID 107 (H): N 119.620 119.620 117.955 1.665 RESID 107 (H): HA 4.254 4.254 4.543 -0.289 RESID 107 (H): C 178.167 178.167 177.822 0.345 RESID 107 (H): CA 59.928 59.928 59.595 0.333 RESID 107 (H): CB 30.584 30.584 30.751 -0.167 RESID 107 (H): H 8.502 8.502 7.704 0.798 RESID 108 (V): N 118.595 118.595 118.961 -0.366 RESID 108 (V): HA 3.656 3.656 3.559 0.097 RESID 108 (V): C 178.608 178.608 176.993 1.615 RESID 108 (V): CA 66.356 66.356 66.052 0.304 RESID 108 (V): CB 32.315 32.315 31.448 0.867 RESID 108 (V): H 8.348 8.348 7.790 0.558 RESID 109 (L): N 116.755 116.755 118.398 -1.643 RESID 109 (L): HA 4.144 4.144 4.007 0.137 RESID 109 (L): C 179.267 179.267 178.363 0.904 RESID 109 (L): CA 57.454 57.454 57.579 -0.125 RESID 109 (L): CB 42.103 42.103 41.642 0.461 RESID 109 (L): H 8.251 8.251 7.547 0.704 RESID 110 (T): N 111.046 111.046 111.303 -0.257 RESID 110 (T): HA 4.256 4.256 4.237 0.019 RESID 110 (T): C 175.897 175.897 175.115 0.782 RESID 110 (T): CA 64.465 64.465 64.161 0.304 RESID 110 (T): CB 69.431 69.431 69.308 0.123 RESID 110 (T): H 8.085 8.085 7.968 0.117 RESID 111 (S): N 117.074 117.074 118.002 -0.928 RESID 111 (S): HA 4.406 4.406 4.078 0.328 RESID 111 (S): C 175.051 175.051 175.386 -0.335 RESID 111 (S): CA 59.968 59.968 61.813 -1.845 RESID 111 (S): CB 63.391 63.391 63.410 -0.019 RESID 111 (S): H 7.681 7.681 7.341 0.340 RESID 112 (I): N 119.783 119.783 115.125 4.658 RESID 112 (I): HA 4.091 4.091 3.860 0.231 RESID 112 (I): C 177.040 177.040 175.545 1.495 RESID 112 (I): CA 62.524 62.524 62.331 0.193 RESID 112 (I): CB 38.344 38.344 36.415 1.929 RESID 112 (I): H 7.444 7.444 7.868 -0.424 RESID 113 (G): N 110.432 110.432 107.300 3.132 RESID 113 (G): C 174.442 174.442 173.513 0.929 RESID 113 (G): CA 45.643 45.643 44.604 1.039 RESID 113 (G): H 8.148 8.148 7.459 0.689 RESID 114 (E): N 120.374 120.374 120.154 0.220 RESID 114 (E): HA 4.266 4.266 4.212 0.054 RESID 114 (E): C 176.556 176.556 175.657 0.899 RESID 114 (E): CA 56.773 56.773 54.619 2.154 RESID 114 (E): CB 30.290 30.290 30.994 -0.704 RESID 114 (E): H 8.092 8.092 7.470 0.622 RESID 115 (K): N 121.383 121.383 117.357 4.026 RESID 115 (K): HA 4.335 4.335 4.004 0.331 RESID 115 (K): C 176.654 176.654 175.470 1.184 RESID 115 (K): CA 56.299 56.299 57.440 -1.141 RESID 115 (K): CB 32.839 32.839 30.088 2.751 RESID 115 (K): H 8.221 8.221 8.470 -0.249 RESID 116 (L): N 123.146 123.146 113.825 9.321 RESID 116 (L): HA 4.421 4.421 4.622 -0.201 RESID 116 (L): C 177.677 177.677 176.375 1.302 RESID 116 (L): CA 55.320 55.320 55.821 -0.501 RESID 116 (L): CB 42.309 42.309 42.583 -0.274 RESID 116 (L): H 8.265 8.265 7.958 0.307 RESID 117 (T): N 113.859 113.859 107.884 5.975 RESID 117 (T): HA 4.337 4.337 4.460 -0.123 RESID 117 (T): C 174.535 174.535 173.453 1.082 RESID 117 (T): CA 61.824 61.824 61.367 0.457 RESID 117 (T): CB 70.096 70.096 71.330 -1.234 RESID 117 (T): H 8.182 8.182 7.517 0.665 RESID 118 (D): N 122.049 122.049 121.240 0.809 RESID 118 (D): HA 4.533 4.533 4.811 -0.278 RESID 118 (D): C 176.728 176.728 177.652 -0.924 RESID 118 (D): CA 55.218 55.218 55.122 0.096 RESID 118 (D): CB 40.852 40.852 41.500 -0.648 RESID 118 (D): H 8.367 8.367 8.565 -0.198 RESID 119 (A): N 123.432 123.432 121.143 2.289 RESID 119 (A): HA 4.219 4.219 4.361 -0.142 RESID 119 (A): C 178.486 178.486 178.172 0.314 RESID 119 (A): CA 53.433 53.433 53.396 0.037 RESID 119 (A): CB 19.075 19.075 18.610 0.465 RESID 119 (A): H 8.206 8.206 7.733 0.473 RESID 120 (E): N 118.592 118.592 117.043 1.549 RESID 120 (E): HA 4.182 4.182 4.033 0.149 RESID 120 (E): C 177.133 177.133 177.521 -0.388 RESID 120 (E): CA 57.105 57.105 58.761 -1.656 RESID 120 (E): CB 30.052 30.052 29.476 0.576 RESID 120 (E): H 8.187 8.187 8.117 0.070 RESID 121 (L): N 121.427 121.427 112.032 9.395 RESID 121 (L): HA 4.204 4.204 4.649 -0.445 RESID 121 (L): C 177.710 177.710 177.071 0.639 RESID 121 (L): CA 55.752 55.752 55.333 0.419 RESID 121 (L): CB 42.258 42.258 43.383 -1.125 RESID 121 (L): H 8.020 8.020 7.355 0.665 RESID 122 (E): N 119.850 119.850 120.987 -1.137 RESID 122 (E): HA 4.127 4.127 4.142 -0.015 RESID 122 (E): C 176.518 176.518 175.571 0.947 RESID 122 (E): CA 57.014 57.014 56.741 0.273 RESID 122 (E): CB 30.056 30.056 29.721 0.334 RESID 122 (E): H 8.118 8.118 7.612 0.506 RESID 123 (H): N 118.817 118.817 123.637 -4.820 RESID 123 (H): CA 56.259 56.259 54.710 1.549 RESID 123 (H): H 8.106 8.106 8.569 -0.463 N HA C CA CB H RESID 3 (N): ----- -0.148 0.227 0.764 -2.391 ----- RESID 4 (L): -2.286 0.002 0.193 -1.357 1.344 -0.374 RESID 5 (T): -1.420 -0.187 0.214 0.660 -0.269 1.110 RESID 6 (E): 0.418 0.034 0.900 0.424 0.003 0.109 RESID 7 (E): -0.527 0.068 0.089 1.051 -0.240 1.136 RESID 8 (Q): 1.044 0.294 0.872 0.070 0.984 0.301 RESID 9 (I): 0.414 -0.245 -0.254 0.824 0.226 0.315 RESID 10 (A): 1.723 0.004 0.577 0.004 -0.234 0.170 RESID 11 (E): -0.378 0.030 1.495 0.696 0.308 0.108 RESID 12 (F): -1.180 0.179 1.537 3.423 0.636 -0.167 RESID 13 (K): 4.166 -0.368 0.092 -0.139 -0.504 0.289 RESID 14 (E): 0.677 -0.213 0.780 0.821 -0.106 0.125 RESID 15 (A): -2.967 0.092 -0.982 -0.044 0.537 0.104 RESID 16 (F): 0.363 -0.307 0.218 1.240 1.058 0.312 RESID 17 (A): -3.269 0.215 -0.146 -0.017 0.058 -0.148 RESID 18 (L): -1.781 0.180 0.835 -0.709 0.428 -0.613 RESID 19 (F): 3.362 -0.163 1.169 0.338 1.233 0.243 RESID 20 (D): -2.928 -0.042 0.382 -2.349 -1.974 -0.369 RESID 21 (K): -1.570 -0.189 0.000 0.139 -0.338 -0.675 RESID 22 (D): -1.573 0.035 0.705 -1.312 -1.207 0.108 RESID 23 (N): 1.116 -0.103 -0.264 0.396 1.645 -0.237 RESID 24 (N): -0.003 0.155 1.167 -0.788 -0.081 0.192 RESID 25 (G): 6.395 ----- -0.167 0.355 ----- 2.513 RESID 26 (S): -3.049 -0.344 -0.619 0.194 -0.471 -0.220 RESID 27 (I): 5.532 0.481 0.629 -0.092 -2.531 1.203 RESID 28 (S): 5.935 -0.373 -0.567 1.645 0.959 1.006 RESID 29 (S): -4.151 -0.072 -0.020 1.019 -0.661 0.478 RESID 30 (S): -1.479 0.299 1.691 -0.618 -0.521 0.184 RESID 31 (E): 3.005 0.063 0.377 0.380 -0.203 -0.080 RESID 32 (L): 0.605 -0.026 -0.159 0.348 0.108 0.209 RESID 33 (A): -0.391 -0.161 -0.101 0.478 0.486 0.495 RESID 34 (T): 0.025 -0.111 1.105 0.021 -0.164 0.172 RESID 35 (V): 2.406 -0.252 1.221 2.094 0.145 0.254 RESID 36 (M): -2.533 -0.204 0.253 0.870 0.838 0.605 RESID 37 (R): 0.709 0.609 2.474 -0.046 0.856 0.529 RESID 38 (S): 4.539 0.090 -1.943 1.116 -0.460 0.855 RESID 39 (L): -0.203 0.332 -1.272 -3.329 -0.594 -0.581 RESID 40 (G): 2.835 ----- 0.903 0.386 ----- -0.078 RESID 41 (L): 1.880 -0.585 0.725 1.527 -1.430 -0.040 RESID 42 (S): -2.072 0.010 ----- -0.599 -0.977 0.419 RESID 43 (P): ----- 0.083 1.413 -0.177 -0.451 ----- RESID 44 (S): 0.911 0.179 -1.274 -1.065 0.684 0.852 RESID 45 (E): -2.195 0.020 0.806 0.505 0.089 -0.075 RESID 46 (A): -1.444 -0.034 0.222 0.167 0.535 0.094 RESID 47 (E): 0.609 -0.051 1.363 0.157 0.958 -0.766 RESID 48 (V): 0.518 -0.354 -0.363 2.221 0.403 -0.317 RESID 49 (N): -0.665 -0.060 0.059 -0.110 0.067 0.040 RESID 50 (D): -0.458 -0.011 0.644 0.727 -0.778 0.685 RESID 51 (L): 1.951 -0.135 -0.096 1.098 -0.317 -0.072 RESID 52 (M): 0.041 -0.059 -0.425 0.494 -1.005 -0.070 RESID 53 (N): -2.772 0.188 0.822 -0.850 -0.260 0.318 RESID 54 (E): -0.142 0.166 -2.040 -0.847 0.334 -0.111 RESID 55 (I): -1.214 0.220 0.009 -1.311 2.135 0.160 RESID 56 (D): -1.184 -0.295 -0.559 -0.042 0.031 0.668 RESID 57 (V): 3.491 0.030 0.636 0.739 0.962 -0.068 RESID 58 (D): -1.144 -0.033 1.005 -0.026 -1.571 0.305 RESID 59 (G): -0.604 ----- 0.044 1.821 ----- -0.504 RESID 60 (N): 0.162 -0.111 1.197 0.159 -1.894 -0.281 RESID 61 (H): 3.387 -0.363 -0.876 -0.954 0.692 1.849 RESID 62 (Q): -3.493 -0.591 0.093 -0.668 -0.741 -1.130 RESID 63 (I): -0.654 0.565 0.995 1.490 0.316 0.484 RESID 64 (E): 3.154 -0.163 0.726 3.380 -1.488 0.175 RESID 65 (F): 1.892 -0.061 -0.019 0.016 -1.234 0.335 RESID 66 (S): -1.853 -0.478 1.293 -0.251 -1.513 0.344 RESID 67 (E): -0.001 0.207 -0.347 -1.328 -0.272 -1.109 RESID 68 (F): 3.940 -0.241 -0.715 -0.391 1.085 -0.459 RESID 69 (L): 3.415 -0.729 0.686 0.682 -0.572 1.279 RESID 70 (A): -3.324 -0.004 0.677 0.078 0.055 -0.510 RESID 71 (L): 2.895 0.352 -0.125 0.649 0.320 -0.197 RESID 72 (M): -0.512 -0.104 ----- -2.216 -2.320 -0.427 RESID 73 (S): ----- 0.153 -2.058 -2.345 0.890 -0.430 RESID 74 (R): 3.326 -0.159 -0.199 0.169 1.268 -0.928 RESID 75 (Q): 0.367 ----- ----- ----- 0.350 0.452 RESID 77 (K): ----- -0.151 0.508 0.471 -0.351 ----- RESID 78 (S): 1.329 -0.183 0.804 2.099 -0.997 0.741 RESID 79 (N): 0.577 0.314 0.700 -0.255 1.131 0.056 RESID 80 (D): -2.683 -0.249 1.042 2.153 -2.400 0.401 RESID 81 (S): 0.107 0.050 0.113 -0.904 0.130 -0.147 RESID 82 (E): -0.319 0.038 0.472 0.276 0.328 -0.173 RESID 83 (Q): -2.814 -0.321 -0.678 1.013 -0.561 -0.201 RESID 84 (E): 0.081 0.083 0.621 -0.855 0.658 0.450 RESID 85 (L): 4.342 -0.175 ----- 1.669 1.731 0.332 RESID 86 (L): -0.306 -0.232 ----- -0.976 -1.167 0.613 RESID 87 (E): 2.574 -0.195 ----- 0.411 0.330 -0.090 RESID 88 (A): 0.586 -0.528 1.461 1.923 -0.625 0.852 RESID 89 (F): -3.956 -0.233 1.067 1.066 -2.463 0.140 RESID 90 (K): -1.745 -0.352 0.468 1.882 -0.800 0.354 RESID 91 (V): -2.732 0.129 -1.272 -1.649 -0.506 -0.979 RESID 92 (F): -0.777 0.196 ----- -0.925 1.109 -0.254 RESID 93 (D): -3.389 0.194 0.498 -2.234 -1.719 -0.596 RESID 94 (K): 0.292 -0.192 0.617 1.229 -0.244 -0.433 RESID 95 (N): -3.866 0.069 1.105 -0.695 -0.209 0.464 RESID 96 (G): 0.827 ----- 0.288 1.152 ----- -0.083 RESID 97 (D): -2.659 -0.100 -0.610 0.051 -1.298 -0.486 RESID 98 (G): 5.546 ----- -1.367 0.204 ----- 2.373 RESID 99 (L): 0.841 0.089 1.991 -1.473 -0.862 -0.331 RESID 100 (I): 11.526 -0.275 -0.182 0.647 -2.760 1.286 RESID 101 (S): 4.722 -0.248 -0.477 -1.225 0.061 0.856 RESID 102 (A): 0.532 -0.748 0.184 0.087 -0.434 0.448 RESID 103 (A): -1.799 -0.033 1.794 0.260 0.283 0.174 RESID 104 (E): 3.722 -0.191 0.840 1.548 -0.846 -0.204 RESID 105 (L): -2.695 -0.481 0.108 1.776 0.713 -0.476 RESID 106 (K): -3.656 -0.377 1.275 1.333 0.270 0.258 RESID 107 (H): 1.665 -0.289 0.345 0.333 -0.167 0.798 RESID 108 (V): -0.366 0.097 1.615 0.304 0.867 0.558 RESID 109 (L): -1.643 0.137 0.904 -0.125 0.461 0.704 RESID 110 (T): -0.257 0.019 0.782 0.304 0.123 0.117 RESID 111 (S): -0.928 0.328 -0.335 -1.845 -0.019 0.340 RESID 112 (I): 4.658 0.231 1.495 0.193 1.929 -0.424 RESID 113 (G): 3.132 ----- 0.929 1.039 ----- 0.689 RESID 114 (E): 0.220 0.054 0.899 2.154 -0.704 0.622 RESID 115 (K): 4.026 0.331 1.184 -1.141 2.751 -0.249 RESID 116 (L): 9.321 -0.201 1.302 -0.501 -0.274 0.307 RESID 117 (T): 5.975 -0.123 1.082 0.457 -1.234 0.665 RESID 118 (D): 0.809 -0.278 -0.924 0.096 -0.648 -0.198 RESID 119 (A): 2.289 -0.142 0.314 0.037 0.465 0.473 RESID 120 (E): 1.549 0.149 -0.388 -1.656 0.576 0.070 RESID 121 (L): 9.395 -0.445 0.639 0.419 -1.125 0.665 RESID 122 (E): -1.137 -0.015 0.947 0.273 0.334 0.506 RESID 123 (H): -4.820 ----- ----- 1.549 ----- -0.463 DATA CS_STAT_INFO N RMS: 2.991 ppm Count: 116 Average Difference: -0.516 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 125 Average Difference: 0.038 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 112 Average Difference: -0.358 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 120 Average Difference: -0.197 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 114 Average Difference: 0.129 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 117 Average Difference: -0.180 +/- 0.604 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.828 -0.321 RESID 2 (S): CA 58.342 58.342 57.299 1.043 RESID 2 (S): CB 63.883 63.883 64.680 -0.797 RESID 3 (N): HA 4.764 4.764 4.589 0.175 RESID 3 (N): C 174.784 174.784 175.295 -0.511 RESID 3 (N): CA 53.125 53.125 53.004 0.121 RESID 3 (N): CB 38.893 38.893 38.783 0.110 RESID 4 (L): N 121.466 121.466 120.427 1.039 RESID 4 (L): HA 4.700 4.700 4.505 0.195 RESID 4 (L): C 177.665 177.665 176.723 0.942 RESID 4 (L): CA 54.512 54.512 55.227 -0.715 RESID 4 (L): CB 43.639 43.639 42.003 1.636 RESID 4 (L): H 8.097 8.097 8.518 -0.421 RESID 5 (T): N 112.990 112.990 115.742 -2.752 RESID 5 (T): HA 4.481 4.481 4.665 -0.184 RESID 5 (T): C 175.474 175.474 175.018 0.456 RESID 5 (T): CA 60.528 60.528 59.731 0.797 RESID 5 (T): CB 71.244 71.244 71.647 -0.402 RESID 5 (T): H 8.778 8.778 8.034 0.744 RESID 6 (E): N 120.343 120.343 120.291 0.052 RESID 6 (E): HA 4.002 4.002 3.878 0.124 RESID 6 (E): C 179.568 179.568 178.501 1.067 RESID 6 (E): CA 60.176 60.176 60.063 0.113 RESID 6 (E): CB 29.225 29.225 29.227 -0.002 RESID 6 (E): H 9.078 9.078 8.949 0.129 RESID 7 (E): N 119.544 119.544 119.807 -0.263 RESID 7 (E): HA 4.111 4.111 3.908 0.203 RESID 7 (E): C 179.170 179.170 179.001 0.169 RESID 7 (E): CA 60.037 60.037 58.712 1.325 RESID 7 (E): CB 29.117 29.117 28.781 0.336 RESID 7 (E): H 8.820 8.820 7.741 1.079 RESID 8 (Q): N 119.824 119.824 118.490 1.334 RESID 8 (Q): HA 4.164 4.164 3.672 0.492 RESID 8 (Q): C 179.652 179.652 178.008 1.644 RESID 8 (Q): CA 58.752 58.752 58.232 0.520 RESID 8 (Q): CB 29.739 29.739 28.257 1.482 RESID 8 (Q): H 7.812 7.812 7.485 0.327 RESID 9 (I): N 120.978 120.978 119.774 1.204 RESID 9 (I): HA 3.852 3.852 3.520 0.332 RESID 9 (I): C 177.899 177.899 178.151 -0.252 RESID 9 (I): CA 66.576 66.576 65.420 1.156 RESID 9 (I): CB 37.989 37.989 37.441 0.548 RESID 9 (I): H 8.634 8.634 8.453 0.181 RESID 10 (A): N 121.528 121.528 121.058 0.470 RESID 10 (A): HA 4.106 4.106 4.011 0.095 RESID 10 (A): C 180.886 180.886 179.771 1.115 RESID 10 (A): CA 55.418 55.418 55.480 -0.062 RESID 10 (A): CB 17.775 17.775 17.820 -0.045 RESID 10 (A): H 8.142 8.142 8.244 -0.102 RESID 11 (E): N 118.807 118.807 119.316 -0.509 RESID 11 (E): HA 4.214 4.214 4.096 0.118 RESID 11 (E): C 180.292 180.292 179.363 0.929 RESID 11 (E): CA 59.364 59.364 58.993 0.371 RESID 11 (E): CB 29.788 29.788 29.126 0.662 RESID 11 (E): H 7.810 7.810 7.668 0.142 RESID 12 (F): N 118.671 118.671 118.861 -0.190 RESID 12 (F): HA 4.647 4.647 4.427 0.220 RESID 12 (F): C 179.032 179.032 178.430 0.602 RESID 12 (F): CA 63.160 63.160 59.347 3.813 RESID 12 (F): CB 39.015 39.015 37.531 1.484 RESID 12 (F): H 8.432 8.432 8.573 -0.141 RESID 13 (K): N 123.536 123.536 118.547 4.989 RESID 13 (K): HA 3.840 3.840 4.035 -0.195 RESID 13 (K): C 179.114 179.114 179.372 -0.258 RESID 13 (K): CA 60.088 60.088 59.812 0.276 RESID 13 (K): CB 31.652 31.652 32.105 -0.453 RESID 13 (K): H 8.981 8.981 8.422 0.559 RESID 14 (E): N 119.691 119.691 119.541 0.150 RESID 14 (E): HA 4.097 4.097 4.359 -0.262 RESID 14 (E): C 179.285 179.285 178.613 0.672 RESID 14 (E): CA 59.245 59.245 58.508 0.737 RESID 14 (E): CB 29.641 29.641 29.828 -0.187 RESID 14 (E): H 7.737 7.737 8.309 -0.572 RESID 15 (A): N 120.127 120.127 122.993 -2.866 RESID 15 (A): HA 4.167 4.167 4.228 -0.061 RESID 15 (A): C 178.607 178.607 179.633 -1.026 RESID 15 (A): CA 55.059 55.059 55.103 -0.044 RESID 15 (A): CB 19.131 19.131 18.605 0.526 RESID 15 (A): H 7.747 7.747 8.576 -0.829 RESID 16 (F): N 119.058 119.058 118.057 1.001 RESID 16 (F): HA 3.307 3.307 3.885 -0.578 RESID 16 (F): C 177.236 177.236 176.542 0.694 RESID 16 (F): CA 61.705 61.705 60.247 1.458 RESID 16 (F): CB 39.752 39.752 39.120 0.632 RESID 16 (F): H 8.908 8.908 8.601 0.307 RESID 17 (A): N 119.352 119.352 122.937 -3.585 RESID 17 (A): HA 4.123 4.123 4.190 -0.067 RESID 17 (A): C 178.680 178.680 178.793 -0.113 RESID 17 (A): CA 54.539 54.539 54.871 -0.332 RESID 17 (A): CB 18.215 18.215 18.390 -0.175 RESID 17 (A): H 7.877 7.877 7.825 0.052 RESID 18 (L): N 115.281 115.281 117.309 -2.028 RESID 18 (L): HA 4.055 4.055 3.991 0.063 RESID 18 (L): C 178.393 178.393 178.267 0.126 RESID 18 (L): CA 56.642 56.642 57.586 -0.944 RESID 18 (L): CB 41.743 41.743 41.319 0.424 RESID 18 (L): H 7.369 7.369 8.418 -1.049 RESID 19 (F): N 115.719 115.719 114.667 1.052 RESID 19 (F): HA 4.209 4.209 4.344 -0.135 RESID 19 (F): C 176.704 176.704 176.164 0.540 RESID 19 (F): CA 59.233 59.233 60.003 -0.770 RESID 19 (F): CB 41.670 41.670 40.189 1.481 RESID 19 (F): H 7.468 7.468 7.758 -0.290 RESID 20 (D): N 117.209 117.209 119.486 -2.277 RESID 20 (D): HA 4.461 4.461 4.438 0.023 RESID 20 (D): C 176.557 176.557 176.237 0.320 RESID 20 (D): CA 52.245 52.245 55.334 -3.089 RESID 20 (D): CB 39.147 39.147 42.188 -3.041 RESID 20 (D): H 7.488 7.488 7.827 -0.339 RESID 21 (K): N 124.086 124.086 124.437 -0.351 RESID 21 (K): HA 3.998 3.998 4.180 -0.182 RESID 21 (K): C 177.844 177.844 177.433 0.411 RESID 21 (K): CA 58.308 58.308 58.076 0.232 RESID 21 (K): CB 32.452 32.452 32.877 -0.425 RESID 21 (K): H 7.376 7.376 8.588 -1.212 RESID 22 (D): N 114.097 114.097 115.905 -1.808 RESID 22 (D): HA 4.604 4.604 4.582 0.022 RESID 22 (D): C 176.349 176.349 175.638 0.711 RESID 22 (D): CA 52.703 52.703 53.536 -0.833 RESID 22 (D): CB 39.355 39.355 40.168 -0.813 RESID 22 (D): H 8.113 8.113 8.310 -0.197 RESID 23 (N): N 115.562 115.562 116.192 -0.630 RESID 23 (N): HA 4.395 4.395 4.552 -0.157 RESID 23 (N): C 174.864 174.864 175.541 -0.677 RESID 23 (N): CA 54.400 54.400 53.947 0.453 RESID 23 (N): CB 37.924 37.924 36.786 1.138 RESID 23 (N): H 8.048 8.048 8.178 -0.130 RESID 24 (N): N 117.615 117.615 117.136 0.479 RESID 24 (N): HA 4.835 4.835 4.679 0.156 RESID 24 (N): C 177.445 177.445 175.842 1.603 RESID 24 (N): CA 52.415 52.415 52.990 -0.575 RESID 24 (N): CB 38.481 38.481 38.879 -0.398 RESID 24 (N): H 8.517 8.517 8.875 -0.358 RESID 25 (G): N 114.308 114.308 107.728 6.580 RESID 25 (G): C 173.105 173.105 172.945 0.160 RESID 25 (G): CA 45.480 45.480 44.960 0.520 RESID 25 (G): H 10.729 10.729 8.827 1.902 RESID 26 (S): N 113.267 113.267 116.459 -3.192 RESID 26 (S): HA 5.330 5.330 5.648 -0.318 RESID 26 (S): C 172.610 172.610 173.891 -1.281 RESID 26 (S): CA 57.375 57.375 56.802 0.573 RESID 26 (S): CB 66.504 66.504 65.700 0.804 RESID 26 (S): H 7.773 7.773 8.034 -0.261 RESID 27 (I): N 127.124 127.124 123.797 3.327 RESID 27 (I): HA 4.888 4.888 4.340 0.548 RESID 27 (I): C 175.876 175.876 175.548 0.328 RESID 27 (I): CA 60.036 60.036 60.604 -0.568 RESID 27 (I): CB 38.896 38.896 40.267 -1.371 RESID 27 (I): H 9.848 9.848 8.927 0.921 RESID 28 (S): N 124.825 124.825 118.196 6.629 RESID 28 (S): HA 4.771 4.771 5.069 -0.298 RESID 28 (S): C 175.395 175.395 175.756 -0.361 RESID 28 (S): CA 56.680 56.680 55.539 1.141 RESID 28 (S): CB 66.154 66.154 65.448 0.705 RESID 28 (S): H 9.347 9.347 8.524 0.823 RESID 29 (S): N 116.882 116.882 121.878 -4.996 RESID 29 (S): HA 4.144 4.144 4.209 -0.065 RESID 29 (S): C 176.516 176.516 176.449 0.067 RESID 29 (S): CA 62.634 62.634 61.401 1.233 RESID 29 (S): CB 62.227 62.227 63.093 -0.866 RESID 29 (S): H 9.604 9.604 9.202 0.402 RESID 30 (S): N 116.141 116.141 117.778 -1.637 RESID 30 (S): HA 4.327 4.327 4.042 0.285 RESID 30 (S): C 177.965 177.965 176.290 1.675 RESID 30 (S): CA 61.341 61.341 61.775 -0.434 RESID 30 (S): CB 62.429 62.429 62.649 -0.220 RESID 30 (S): H 8.184 8.184 7.837 0.347 RESID 31 (E): N 124.933 124.933 121.747 3.186 RESID 31 (E): HA 4.091 4.091 4.039 0.052 RESID 31 (E): C 179.355 179.355 178.793 0.562 RESID 31 (E): CA 59.442 59.442 59.151 0.291 RESID 31 (E): CB 29.335 29.335 29.389 -0.054 RESID 31 (E): H 7.973 7.973 8.258 -0.285 RESID 32 (L): N 120.778 120.778 120.154 0.624 RESID 32 (L): HA 4.167 4.167 4.198 -0.031 RESID 32 (L): C 178.364 178.364 178.996 -0.632 RESID 32 (L): CA 58.347 58.347 57.718 0.629 RESID 32 (L): CB 42.111 42.111 41.930 0.181 RESID 32 (L): H 8.616 8.616 8.259 0.357 RESID 33 (A): N 120.423 120.423 121.701 -1.278 RESID 33 (A): HA 3.876 3.876 4.016 -0.140 RESID 33 (A): C 179.394 179.394 179.264 0.130 RESID 33 (A): CA 55.788 55.788 55.337 0.452 RESID 33 (A): CB 18.518 18.518 18.083 0.435 RESID 33 (A): H 8.688 8.688 8.558 0.130 RESID 34 (T): N 114.299 114.299 114.613 -0.314 RESID 34 (T): HA 3.902 3.902 3.973 -0.071 RESID 34 (T): C 177.161 177.161 176.100 1.061 RESID 34 (T): CA 67.173 67.173 67.130 0.043 RESID 34 (T): CB 68.712 68.712 68.754 -0.042 RESID 34 (T): H 8.219 8.219 8.192 0.027 RESID 35 (V): N 122.638 122.638 119.670 2.968 RESID 35 (V): HA 3.584 3.584 3.737 -0.153 RESID 35 (V): C 178.403 178.403 177.218 1.185 RESID 35 (V): CA 66.884 66.884 65.730 1.154 RESID 35 (V): CB 31.361 31.361 31.657 -0.296 RESID 35 (V): H 7.791 7.791 7.653 0.138 RESID 36 (M): N 117.307 117.307 118.840 -1.533 RESID 36 (M): HA 3.906 3.906 4.189 -0.283 RESID 36 (M): C 178.456 178.456 178.280 0.176 RESID 36 (M): CA 59.787 59.787 58.543 1.244 RESID 36 (M): CB 32.548 32.548 31.835 0.713 RESID 36 (M): H 8.308 8.308 7.292 1.016 RESID 37 (R): N 118.384 118.384 117.389 0.995 RESID 37 (R): HA 4.757 4.757 4.340 0.417 RESID 37 (R): C 181.371 181.371 178.227 3.144 RESID 37 (R): CA 58.887 58.887 58.705 0.182 RESID 37 (R): CB 30.098 30.098 29.520 0.578 RESID 37 (R): H 8.634 8.634 8.313 0.321 RESID 38 (S): N 118.916 118.916 111.621 7.295 RESID 38 (S): HA 4.339 4.339 4.319 0.020 RESID 38 (S): C 174.705 174.705 175.569 -0.864 RESID 38 (S): CA 61.793 61.793 59.392 2.401 RESID 38 (S): CB 62.713 62.713 63.147 -0.434 RESID 38 (S): H 8.226 8.226 7.428 0.798 RESID 39 (L): N 119.948 119.948 119.616 0.332 RESID 39 (L): HA 4.296 4.296 4.107 0.189 RESID 39 (L): C 176.723 176.723 177.661 -0.938 RESID 39 (L): CA 54.560 54.560 56.474 -1.914 RESID 39 (L): CB 41.989 41.989 42.541 -0.552 RESID 39 (L): H 7.331 7.331 7.806 -0.475 RESID 40 (G): N 105.997 105.997 104.294 1.703 RESID 40 (G): C 174.405 174.405 173.901 0.504 RESID 40 (G): CA 45.188 45.188 44.900 0.288 RESID 40 (G): H 7.889 7.889 7.928 -0.039 RESID 41 (L): N 120.071 120.071 119.318 0.753 RESID 41 (L): HA 4.486 4.486 4.803 -0.317 RESID 41 (L): C 175.829 175.829 174.905 0.924 RESID 41 (L): CA 54.187 54.187 53.828 0.359 RESID 41 (L): CB 42.573 42.573 43.619 -1.046 RESID 41 (L): H 7.592 7.592 7.471 0.121 RESID 42 (S): N 112.869 112.869 114.956 -2.087 RESID 42 (S): HA 4.797 4.797 4.887 -0.090 RESID 42 (S): CA 54.960 54.960 54.702 0.258 RESID 42 (S): CB 63.177 63.177 63.196 -0.019 RESID 42 (S): H 8.761 8.761 8.493 0.268 RESID 43 (P): HA 4.708 4.708 4.609 0.099 RESID 43 (P): C 177.533 177.533 175.961 1.572 RESID 43 (P): CA 62.175 62.175 62.365 -0.190 RESID 43 (P): CB 31.874 31.874 32.818 -0.944 RESID 44 (S): N 119.089 119.089 117.857 1.232 RESID 44 (S): HA 4.574 4.574 4.540 0.034 RESID 44 (S): C 174.803 174.803 175.867 -1.064 RESID 44 (S): CA 56.786 56.786 56.823 -0.037 RESID 44 (S): CB 65.387 65.387 64.607 0.780 RESID 44 (S): H 9.014 9.014 8.218 0.796 RESID 45 (E): N 121.343 121.343 127.020 -5.677 RESID 45 (E): HA 3.944 3.944 3.794 0.150 RESID 45 (E): C 178.978 178.978 178.011 0.967 RESID 45 (E): CA 60.106 60.106 60.066 0.040 RESID 45 (E): CB 29.303 29.303 29.813 -0.510 RESID 45 (E): H 8.925 8.925 9.118 -0.193 RESID 46 (A): N 120.822 120.822 120.880 -0.058 RESID 46 (A): HA 4.146 4.146 4.183 -0.037 RESID 46 (A): C 179.782 179.782 179.802 -0.020 RESID 46 (A): CA 55.086 55.086 54.733 0.353 RESID 46 (A): CB 18.256 18.256 18.165 0.091 RESID 46 (A): H 8.339 8.339 8.165 0.174 RESID 47 (E): N 118.432 118.432 119.454 -1.022 RESID 47 (E): HA 4.074 4.074 4.020 0.054 RESID 47 (E): C 180.222 180.222 179.012 1.210 RESID 47 (E): CA 59.209 59.209 59.776 -0.567 RESID 47 (E): CB 29.885 29.885 29.167 0.718 RESID 47 (E): H 7.759 7.759 7.627 0.132 RESID 48 (V): N 120.023 120.023 119.961 0.062 RESID 48 (V): HA 3.498 3.498 3.534 -0.036 RESID 48 (V): C 177.380 177.380 177.734 -0.354 RESID 48 (V): CA 67.258 67.258 66.506 0.752 RESID 48 (V): CB 31.361 31.361 31.330 0.031 RESID 48 (V): H 8.174 8.174 8.668 -0.494 RESID 49 (N): N 118.475 118.475 115.599 2.876 RESID 49 (N): HA 4.405 4.405 4.358 0.047 RESID 49 (N): C 177.352 177.352 175.978 1.374 RESID 49 (N): CA 56.710 56.710 55.894 0.816 RESID 49 (N): CB 38.270 38.270 37.818 0.452 RESID 49 (N): H 8.208 8.208 7.926 0.282 RESID 50 (D): N 120.147 120.147 119.056 1.091 RESID 50 (D): HA 4.482 4.482 4.554 -0.072 RESID 50 (D): C 178.973 178.973 178.896 0.077 RESID 50 (D): CA 57.440 57.440 56.223 1.217 RESID 50 (D): CB 40.180 40.180 41.290 -1.110 RESID 50 (D): H 8.400 8.400 7.295 1.105 RESID 51 (L): N 121.706 121.706 120.289 1.417 RESID 51 (L): HA 4.108 4.108 4.024 0.084 RESID 51 (L): C 178.796 178.796 179.148 -0.352 RESID 51 (L): CA 58.132 58.132 57.483 0.649 RESID 51 (L): CB 41.890 41.890 41.634 0.256 RESID 51 (L): H 7.830 7.830 7.748 0.082 RESID 52 (M): N 117.267 117.267 115.402 1.865 RESID 52 (M): HA 4.145 4.145 4.319 -0.174 RESID 52 (M): C 178.260 178.260 177.303 0.957 RESID 52 (M): CA 57.418 57.418 57.846 -0.428 RESID 52 (M): CB 30.089 30.089 32.565 -2.476 RESID 52 (M): H 8.601 8.601 8.727 -0.126 RESID 53 (N): N 115.368 115.368 118.528 -3.160 RESID 53 (N): HA 4.573 4.573 4.529 0.044 RESID 53 (N): C 176.890 176.890 176.373 0.517 RESID 53 (N): CA 55.332 55.332 56.092 -0.760 RESID 53 (N): CB 38.154 38.154 38.846 -0.692 RESID 53 (N): H 8.239 8.239 8.317 -0.078 RESID 54 (E): N 117.437 117.437 116.743 0.694 RESID 54 (E): HA 4.250 4.250 4.231 0.019 RESID 54 (E): C 177.019 177.019 177.685 -0.666 RESID 54 (E): CA 57.687 57.687 58.348 -0.661 RESID 54 (E): CB 30.093 30.093 29.758 0.335 RESID 54 (E): H 7.625 7.625 7.589 0.036 RESID 55 (I): N 117.098 117.098 118.125 -1.027 RESID 55 (I): HA 3.901 3.901 4.064 -0.163 RESID 55 (I): C 176.027 176.027 175.566 0.461 RESID 55 (I): CA 62.637 62.637 62.336 0.301 RESID 55 (I): CB 40.036 40.036 38.538 1.498 RESID 55 (I): H 7.496 7.496 7.388 0.108 RESID 56 (D): N 118.367 118.367 121.577 -3.210 RESID 56 (D): HA 4.417 4.417 4.797 -0.380 RESID 56 (D): C 175.761 175.761 176.060 -0.299 RESID 56 (D): CA 54.407 54.407 54.499 -0.092 RESID 56 (D): CB 41.233 41.233 41.263 -0.030 RESID 56 (D): H 8.329 8.329 7.948 0.381 RESID 57 (V): N 126.262 126.262 123.524 2.738 RESID 57 (V): HA 4.006 4.006 4.007 -0.001 RESID 57 (V): C 177.253 177.253 176.458 0.795 RESID 57 (V): CA 64.225 64.225 63.791 0.434 RESID 57 (V): CB 33.186 33.186 32.421 0.765 RESID 57 (V): H 8.116 8.116 8.533 -0.417 RESID 58 (D): N 116.896 116.896 118.940 -2.044 RESID 58 (D): HA 4.572 4.572 4.603 -0.031 RESID 58 (D): C 177.670 177.670 176.836 0.834 RESID 58 (D): CA 53.805 53.805 53.773 0.032 RESID 58 (D): CB 39.993 39.993 41.250 -1.257 RESID 58 (D): H 8.356 8.356 8.085 0.271 RESID 59 (G): N 107.989 107.989 108.699 -0.710 RESID 59 (G): C 174.661 174.661 174.662 -0.001 RESID 59 (G): CA 47.079 47.079 45.350 1.728 RESID 59 (G): H 7.622 7.622 8.127 -0.505 RESID 60 (N): N 118.703 118.703 118.793 -0.090 RESID 60 (N): HA 4.542 4.542 4.408 0.134 RESID 60 (N): C 175.787 175.787 174.305 1.482 RESID 60 (N): CA 52.283 52.283 52.009 0.274 RESID 60 (N): CB 37.184 37.184 39.057 -1.873 RESID 60 (N): H 8.096 8.096 8.597 -0.501 RESID 61 (H): N 117.475 117.475 113.853 3.622 RESID 61 (H): HA 3.868 3.868 4.292 -0.423 RESID 61 (H): C 172.407 172.407 173.355 -0.948 RESID 61 (H): CA 56.428 56.428 57.281 -0.853 RESID 61 (H): CB 26.973 26.973 26.092 0.881 RESID 61 (H): H 9.998 9.998 8.268 1.730 RESID 62 (Q): N 112.629 112.629 116.359 -3.730 RESID 62 (Q): HA 4.809 4.809 5.412 -0.603 RESID 62 (Q): C 174.654 174.654 174.728 -0.074 RESID 62 (Q): CA 53.808 53.808 54.480 -0.672 RESID 62 (Q): CB 32.125 32.125 32.908 -0.783 RESID 62 (Q): H 7.541 7.541 8.862 -1.321 RESID 63 (I): N 123.800 123.800 125.854 -2.054 RESID 63 (I): HA 5.046 5.046 4.645 0.401 RESID 63 (I): C 176.626 176.626 176.236 0.390 RESID 63 (I): CA 59.893 59.893 58.361 1.532 RESID 63 (I): CB 39.180 39.180 37.665 1.515 RESID 63 (I): H 9.312 9.312 8.653 0.659 RESID 64 (E): N 128.941 128.941 127.408 1.533 RESID 64 (E): HA 4.976 4.976 5.303 -0.327 RESID 64 (E): C 178.001 178.001 177.771 0.230 RESID 64 (E): CA 57.720 57.720 54.713 3.007 RESID 64 (E): CB 31.228 31.228 32.413 -1.185 RESID 64 (E): H 8.846 8.846 8.826 0.020 RESID 65 (F): N 124.119 124.119 121.598 2.521 RESID 65 (F): HA 3.526 3.526 4.146 -0.620 RESID 65 (F): C 176.981 176.981 177.006 -0.025 RESID 65 (F): CA 62.264 62.264 61.742 0.522 RESID 65 (F): CB 37.824 37.824 39.088 -1.264 RESID 65 (F): H 9.488 9.488 9.045 0.443 RESID 66 (S): N 112.445 112.445 114.596 -2.151 RESID 66 (S): HA 3.667 3.667 4.202 -0.535 RESID 66 (S): C 177.385 177.385 176.620 0.765 RESID 66 (S): CA 61.503 61.503 61.948 -0.445 RESID 66 (S): CB 61.285 61.285 62.431 -1.146 RESID 66 (S): H 8.972 8.972 8.672 0.300 RESID 67 (E): N 122.775 122.775 122.600 0.175 RESID 67 (E): HA 4.120 4.120 4.056 0.064 RESID 67 (E): C 178.567 178.567 178.892 -0.325 RESID 67 (E): CA 57.843 57.843 59.307 -1.464 RESID 67 (E): CB 29.249 29.249 29.623 -0.374 RESID 67 (E): H 6.799 6.799 7.889 -1.090 RESID 68 (F): N 123.231 123.231 120.133 3.098 RESID 68 (F): HA 3.831 3.831 4.131 -0.300 RESID 68 (F): C 175.936 175.936 177.883 -1.947 RESID 68 (F): CA 61.116 61.116 61.518 -0.402 RESID 68 (F): CB 40.215 40.215 39.385 0.830 RESID 68 (F): H 8.176 8.176 8.783 -0.607 RESID 69 (L): N 118.554 118.554 118.901 -0.347 RESID 69 (L): HA 3.166 3.166 3.577 -0.411 RESID 69 (L): C 179.074 179.074 178.593 0.481 RESID 69 (L): CA 57.132 57.132 57.646 -0.514 RESID 69 (L): CB 41.266 41.266 41.405 -0.139 RESID 69 (L): H 8.626 8.626 7.796 0.830 RESID 70 (A): N 120.878 120.878 121.068 -0.190 RESID 70 (A): HA 3.885 3.885 4.005 -0.120 RESID 70 (A): C 179.914 179.914 179.667 0.247 RESID 70 (A): CA 54.970 54.970 54.553 0.417 RESID 70 (A): CB 17.777 17.777 17.910 -0.133 RESID 70 (A): H 7.322 7.322 7.684 -0.362 RESID 71 (L): N 118.871 118.871 117.854 1.017 RESID 71 (L): HA 3.928 3.928 3.511 0.417 RESID 71 (L): C 178.009 178.009 178.706 -0.697 RESID 71 (L): CA 57.744 57.744 57.307 0.437 RESID 71 (L): CB 41.412 41.412 41.335 0.077 RESID 71 (L): H 7.219 7.219 7.357 -0.138 RESID 72 (M): N 113.480 113.480 114.250 -0.770 RESID 72 (M): HA 4.165 4.165 4.202 -0.037 RESID 72 (M): CA 55.413 55.413 57.584 -2.171 RESID 72 (M): CB 31.199 31.199 32.847 -1.648 RESID 72 (M): H 7.486 7.486 7.381 0.105 RESID 73 (S): HA 4.337 4.337 4.382 -0.045 RESID 73 (S): C 174.241 174.241 174.829 -0.588 RESID 73 (S): CA 59.132 59.132 57.737 1.395 RESID 73 (S): CB 63.649 63.649 62.907 0.742 RESID 73 (S): H 7.699 7.699 7.581 0.118 RESID 74 (R): N 121.213 121.213 119.497 1.716 RESID 74 (R): HA 4.211 4.211 4.087 0.124 RESID 74 (R): C 175.638 175.638 175.400 0.238 RESID 74 (R): CA 56.850 56.850 56.704 0.146 RESID 74 (R): CB 30.672 30.672 30.524 0.148 RESID 74 (R): H 7.400 7.400 7.263 0.137 RESID 75 (Q): N 118.914 118.914 116.783 2.131 RESID 75 (Q): CB 29.315 29.315 30.204 -0.889 RESID 75 (Q): H 8.090 8.090 7.274 0.816 RESID 77 (K): HA 4.387 4.387 4.422 -0.035 RESID 77 (K): C 176.410 176.410 174.763 1.647 RESID 77 (K): CA 56.042 56.042 55.215 0.827 RESID 77 (K): CB 33.157 33.157 35.538 -2.381 RESID 78 (S): N 116.257 116.257 116.615 -0.358 RESID 78 (S): HA 4.422 4.422 4.253 0.169 RESID 78 (S): C 174.436 174.436 173.874 0.562 RESID 78 (S): CA 58.366 58.366 59.354 -0.988 RESID 78 (S): CB 63.855 63.855 62.846 1.009 RESID 78 (S): H 8.332 8.332 8.396 -0.064 RESID 79 (N): N 120.267 120.267 124.359 -4.092 RESID 79 (N): HA 4.727 4.727 4.803 -0.076 RESID 79 (N): C 174.966 174.966 173.367 1.599 RESID 79 (N): CA 53.467 53.467 52.392 1.075 RESID 79 (N): CB 38.869 38.869 40.504 -1.635 RESID 79 (N): H 8.548 8.548 7.966 0.582 RESID 80 (D): N 119.659 119.659 120.791 -1.132 RESID 80 (D): HA 4.617 4.617 4.948 -0.331 RESID 80 (D): C 176.412 176.412 175.170 1.242 RESID 80 (D): CA 54.710 54.710 54.154 0.556 RESID 80 (D): CB 41.223 41.223 40.204 1.019 RESID 80 (D): H 8.325 8.325 8.530 -0.205 RESID 81 (S): N 115.425 115.425 118.433 -3.008 RESID 81 (S): HA 4.414 4.414 4.500 -0.086 RESID 81 (S): C 174.733 174.733 172.486 2.247 RESID 81 (S): CA 59.183 59.183 57.619 1.564 RESID 81 (S): CB 63.784 63.784 65.397 -1.613 RESID 81 (S): H 8.256 8.256 8.137 0.119 RESID 82 (E): N 121.456 121.456 121.927 -0.471 RESID 82 (E): HA 4.323 4.323 4.224 0.099 RESID 82 (E): C 176.385 176.385 176.244 0.141 RESID 82 (E): CA 56.728 56.728 56.958 -0.230 RESID 82 (E): CB 29.872 29.872 29.941 -0.069 RESID 82 (E): H 8.375 8.375 8.551 -0.176 RESID 83 (Q): N 120.069 120.069 124.805 -4.736 RESID 83 (Q): HA 4.305 4.305 4.359 -0.054 RESID 83 (Q): C 176.054 176.054 177.271 -1.217 RESID 83 (Q): CA 56.147 56.147 57.005 -0.858 RESID 83 (Q): CB 29.303 29.303 29.985 -0.682 RESID 83 (Q): H 8.233 8.233 8.440 -0.207 RESID 84 (E): N 122.390 122.390 119.358 3.032 RESID 84 (E): HA 4.291 4.291 4.128 0.163 RESID 84 (E): C 177.528 177.528 177.926 -0.398 RESID 84 (E): CA 57.198 57.198 59.208 -2.010 RESID 84 (E): CB 30.113 30.113 27.892 2.221 RESID 84 (E): H 8.567 8.567 8.681 -0.114 RESID 85 (L): N 122.788 122.788 120.310 2.478 RESID 85 (L): HA 4.195 4.195 4.131 0.064 RESID 85 (L): CA 56.517 56.517 57.559 -1.042 RESID 85 (L): CB 42.416 42.416 41.206 1.210 RESID 85 (L): H 8.434 8.434 7.701 0.733 RESID 86 (L): N 119.558 119.558 120.699 -1.141 RESID 86 (L): HA 4.157 4.157 3.862 0.295 RESID 86 (L): CA 56.119 56.119 57.888 -1.769 RESID 86 (L): CB 41.558 41.558 40.924 0.634 RESID 86 (L): H 8.037 8.037 7.518 0.519 RESID 87 (E): N 121.323 121.323 118.552 2.771 RESID 87 (E): HA 3.923 3.923 3.896 0.027 RESID 87 (E): CA 59.547 59.547 59.283 0.264 RESID 87 (E): CB 29.343 29.343 29.185 0.158 RESID 87 (E): H 8.192 8.192 8.655 -0.463 RESID 88 (A): N 119.942 119.942 119.895 0.047 RESID 88 (A): HA 4.076 4.076 4.189 -0.113 RESID 88 (A): C 178.281 178.281 178.161 0.120 RESID 88 (A): CA 54.481 54.481 53.718 0.763 RESID 88 (A): CB 18.810 18.810 18.807 0.003 RESID 88 (A): H 8.363 8.363 8.098 0.265 RESID 89 (F): N 111.807 111.807 116.843 -5.036 RESID 89 (F): HA 4.489 4.489 4.063 0.426 RESID 89 (F): C 176.632 176.632 175.418 1.214 RESID 89 (F): CA 58.478 58.478 56.912 1.566 RESID 89 (F): CB 38.642 38.642 38.258 0.384 RESID 89 (F): H 7.855 7.855 7.884 -0.029 RESID 90 (K): N 120.375 120.375 120.911 -0.536 RESID 90 (K): HA 3.998 3.998 4.177 -0.179 RESID 90 (K): C 178.490 178.490 177.885 0.605 RESID 90 (K): CA 59.994 59.994 57.428 2.566 RESID 90 (K): CB 31.914 31.914 32.385 -0.471 RESID 90 (K): H 7.957 7.957 7.478 0.479 RESID 91 (V): N 116.643 116.643 119.486 -2.843 RESID 91 (V): HA 3.874 3.874 3.662 0.212 RESID 91 (V): C 175.413 175.413 175.841 -0.428 RESID 91 (V): CA 63.693 63.693 65.017 -1.324 RESID 91 (V): CB 31.234 31.234 31.947 -0.713 RESID 91 (V): H 7.389 7.389 7.329 0.060 RESID 92 (F): N 115.769 115.769 112.408 3.361 RESID 92 (F): HA 4.520 4.520 4.468 0.052 RESID 92 (F): CA 59.175 59.175 56.761 2.414 RESID 92 (F): CB 40.234 40.234 38.805 1.429 RESID 92 (F): H 7.534 7.534 7.179 0.355 RESID 93 (D): N 115.397 115.397 120.304 -4.907 RESID 93 (D): HA 4.858 4.858 5.075 -0.217 RESID 93 (D): C 177.421 177.421 176.663 0.758 RESID 93 (D): CA 52.466 52.466 53.429 -0.963 RESID 93 (D): CB 38.980 38.980 40.447 -1.466 RESID 93 (D): H 7.543 7.543 7.956 -0.413 RESID 94 (K): N 125.591 125.591 124.700 0.891 RESID 94 (K): HA 4.079 4.079 4.306 -0.227 RESID 94 (K): C 177.856 177.856 177.689 0.167 RESID 94 (K): CA 57.930 57.930 57.030 0.900 RESID 94 (K): CB 32.394 32.394 32.754 -0.360 RESID 94 (K): H 7.873 7.873 8.173 -0.300 RESID 95 (N): N 112.796 112.796 117.427 -4.631 RESID 95 (N): HA 4.797 4.797 4.640 0.157 RESID 95 (N): C 176.619 176.619 176.073 0.546 RESID 95 (N): CA 51.910 51.910 53.748 -1.838 RESID 95 (N): CB 37.276 37.276 38.619 -1.343 RESID 95 (N): H 8.272 8.272 8.196 0.076 RESID 96 (G): N 109.132 109.132 109.295 -0.163 RESID 96 (G): C 174.799 174.799 173.912 0.887 RESID 96 (G): CA 47.571 47.571 45.851 1.720 RESID 96 (G): H 7.654 7.654 8.170 -0.516 RESID 97 (D): N 118.796 118.796 120.937 -2.141 RESID 97 (D): HA 4.530 4.530 4.697 -0.167 RESID 97 (D): C 177.137 177.137 177.731 -0.594 RESID 97 (D): CA 53.392 53.392 53.791 -0.399 RESID 97 (D): CB 40.389 40.389 41.465 -1.077 RESID 97 (D): H 8.090 8.090 8.410 -0.320 RESID 98 (G): N 112.962 112.962 107.862 5.100 RESID 98 (G): C 172.142 172.142 174.186 -2.044 RESID 98 (G): CA 45.724 45.724 45.795 -0.071 RESID 98 (G): H 10.329 10.329 8.543 1.786 RESID 99 (L): N 119.691 119.691 120.256 -0.565 RESID 99 (L): HA 4.762 4.762 4.774 -0.012 RESID 99 (L): C 176.162 176.162 174.711 1.451 RESID 99 (L): CA 52.824 52.824 53.487 -0.663 RESID 99 (L): CB 44.782 44.782 45.783 -1.001 RESID 99 (L): H 8.000 8.000 8.385 -0.385 RESID 100 (I): N 127.464 127.464 119.707 7.757 RESID 100 (I): HA 4.674 4.674 4.704 -0.030 RESID 100 (I): C 175.006 175.006 174.757 0.249 RESID 100 (I): CA 60.420 60.420 59.425 0.995 RESID 100 (I): CB 37.811 37.811 40.911 -3.100 RESID 100 (I): H 9.491 9.491 8.227 1.264 RESID 101 (S): N 123.104 123.104 119.677 3.427 RESID 101 (S): HA 4.770 4.770 4.919 -0.149 RESID 101 (S): C 174.847 174.847 175.505 -0.658 RESID 101 (S): CA 55.854 55.854 57.102 -1.248 RESID 101 (S): CB 65.994 65.994 65.277 0.717 RESID 101 (S): H 9.058 9.058 8.342 0.716 RESID 102 (A): N 124.316 124.316 123.383 0.933 RESID 102 (A): HA 3.616 3.616 4.402 -0.786 RESID 102 (A): C 179.388 179.388 179.017 0.371 RESID 102 (A): CA 55.724 55.724 55.533 0.191 RESID 102 (A): CB 17.315 17.315 18.848 -1.533 RESID 102 (A): H 8.587 8.587 8.657 -0.070 RESID 103 (A): N 118.346 118.346 120.777 -2.431 RESID 103 (A): HA 4.000 4.000 4.102 -0.102 RESID 103 (A): C 181.188 181.188 180.027 1.161 RESID 103 (A): CA 55.058 55.058 54.446 0.612 RESID 103 (A): CB 18.389 18.389 18.328 0.061 RESID 103 (A): H 8.266 8.266 8.255 0.011 RESID 104 (E): N 120.568 120.568 120.491 0.077 RESID 104 (E): HA 4.056 4.056 4.123 -0.067 RESID 104 (E): C 178.762 178.762 178.712 0.050 RESID 104 (E): CA 59.968 59.968 59.573 0.395 RESID 104 (E): CB 28.911 28.911 29.439 -0.528 RESID 104 (E): H 7.928 7.928 8.525 -0.597 RESID 105 (L): N 117.903 117.903 117.605 0.298 RESID 105 (L): HA 4.029 4.029 3.967 0.062 RESID 105 (L): C 178.497 178.497 177.714 0.783 RESID 105 (L): CA 58.453 58.453 57.280 1.173 RESID 105 (L): CB 43.192 43.192 42.258 0.934 RESID 105 (L): H 7.926 7.926 8.397 -0.471 RESID 106 (K): N 115.836 115.836 115.356 0.480 RESID 106 (K): HA 3.799 3.799 4.323 -0.524 RESID 106 (K): C 179.102 179.102 177.592 1.510 RESID 106 (K): CA 60.172 60.172 57.322 2.849 RESID 106 (K): CB 32.610 32.610 32.623 -0.013 RESID 106 (K): H 8.337 8.337 7.952 0.385 RESID 107 (H): N 119.620 119.620 119.311 0.309 RESID 107 (H): HA 4.254 4.254 4.523 -0.269 RESID 107 (H): C 178.167 178.167 177.482 0.685 RESID 107 (H): CA 59.928 59.928 58.048 1.880 RESID 107 (H): CB 30.584 30.584 31.242 -0.658 RESID 107 (H): H 8.502 8.502 7.943 0.559 RESID 108 (V): N 118.595 118.595 118.493 0.102 RESID 108 (V): HA 3.656 3.656 3.657 -0.001 RESID 108 (V): C 178.608 178.608 176.546 2.062 RESID 108 (V): CA 66.356 66.356 66.025 0.331 RESID 108 (V): CB 32.315 32.315 30.677 1.638 RESID 108 (V): H 8.348 8.348 7.623 0.725 RESID 109 (L): N 116.755 116.755 115.518 1.237 RESID 109 (L): HA 4.144 4.144 4.095 0.049 RESID 109 (L): C 179.267 179.267 177.874 1.393 RESID 109 (L): CA 57.454 57.454 56.878 0.576 RESID 109 (L): CB 42.103 42.103 41.467 0.637 RESID 109 (L): H 8.251 8.251 7.422 0.829 RESID 110 (T): N 111.046 111.046 111.421 -0.375 RESID 110 (T): HA 4.256 4.256 4.366 -0.110 RESID 110 (T): C 175.897 175.897 174.479 1.418 RESID 110 (T): CA 64.465 64.465 63.288 1.176 RESID 110 (T): CB 69.431 69.431 69.517 -0.086 RESID 110 (T): H 8.085 8.085 7.616 0.469 RESID 111 (S): N 117.074 117.074 117.504 -0.430 RESID 111 (S): HA 4.406 4.406 4.119 0.287 RESID 111 (S): C 175.051 175.051 175.372 -0.321 RESID 111 (S): CA 59.968 59.968 60.623 -0.655 RESID 111 (S): CB 63.391 63.391 63.662 -0.271 RESID 111 (S): H 7.681 7.681 7.152 0.529 RESID 112 (I): N 119.783 119.783 115.855 3.928 RESID 112 (I): HA 4.091 4.091 3.806 0.285 RESID 112 (I): C 177.040 177.040 175.790 1.250 RESID 112 (I): CA 62.524 62.524 61.755 0.769 RESID 112 (I): CB 38.344 38.344 34.682 3.662 RESID 112 (I): H 7.444 7.444 7.498 -0.054 RESID 113 (G): N 110.432 110.432 109.454 0.978 RESID 113 (G): C 174.442 174.442 173.986 0.456 RESID 113 (G): CA 45.643 45.643 45.174 0.469 RESID 113 (G): H 8.148 8.148 7.761 0.387 RESID 114 (E): N 120.374 120.374 122.293 -1.919 RESID 114 (E): HA 4.266 4.266 4.391 -0.125 RESID 114 (E): C 176.556 176.556 176.570 -0.014 RESID 114 (E): CA 56.773 56.773 55.316 1.458 RESID 114 (E): CB 30.290 30.290 30.947 -0.657 RESID 114 (E): H 8.092 8.092 8.228 -0.136 RESID 115 (K): N 121.383 121.383 118.919 2.464 RESID 115 (K): HA 4.335 4.335 3.955 0.380 RESID 115 (K): C 176.654 176.654 174.313 2.341 RESID 115 (K): CA 56.299 56.299 57.032 -0.733 RESID 115 (K): CB 32.839 32.839 30.096 2.743 RESID 115 (K): H 8.221 8.221 8.565 -0.344 RESID 116 (L): N 123.146 123.146 114.965 8.181 RESID 116 (L): HA 4.421 4.421 4.714 -0.293 RESID 116 (L): C 177.677 177.677 174.874 2.803 RESID 116 (L): CA 55.320 55.320 53.626 1.694 RESID 116 (L): CB 42.309 42.309 44.520 -2.211 RESID 116 (L): H 8.265 8.265 7.513 0.752 RESID 117 (T): N 113.859 113.859 112.231 1.628 RESID 117 (T): HA 4.337 4.337 4.726 -0.389 RESID 117 (T): C 174.535 174.535 174.864 -0.329 RESID 117 (T): CA 61.824 61.824 60.666 1.158 RESID 117 (T): CB 70.096 70.096 71.578 -1.482 RESID 117 (T): H 8.182 8.182 9.151 -0.969 RESID 118 (D): N 122.049 122.049 118.670 3.379 RESID 118 (D): HA 4.533 4.533 4.741 -0.208 RESID 118 (D): C 176.728 176.728 177.086 -0.358 RESID 118 (D): CA 55.218 55.218 55.785 -0.568 RESID 118 (D): CB 40.852 40.852 39.844 1.008 RESID 118 (D): H 8.367 8.367 8.672 -0.305 RESID 119 (A): N 123.432 123.432 121.091 2.341 RESID 119 (A): HA 4.219 4.219 4.184 0.035 RESID 119 (A): C 178.486 178.486 178.244 0.242 RESID 119 (A): CA 53.433 53.433 53.218 0.215 RESID 119 (A): CB 19.075 19.075 18.453 0.622 RESID 119 (A): H 8.206 8.206 7.491 0.715 RESID 120 (E): N 118.592 118.592 118.044 0.548 RESID 120 (E): HA 4.182 4.182 4.142 0.040 RESID 120 (E): C 177.133 177.133 177.925 -0.792 RESID 120 (E): CA 57.105 57.105 58.763 -1.658 RESID 120 (E): CB 30.052 30.052 29.743 0.309 RESID 120 (E): H 8.187 8.187 7.720 0.467 RESID 121 (L): N 121.427 121.427 114.097 7.330 RESID 121 (L): HA 4.204 4.204 4.709 -0.505 RESID 121 (L): C 177.710 177.710 176.995 0.715 RESID 121 (L): CA 55.752 55.752 55.414 0.338 RESID 121 (L): CB 42.258 42.258 43.366 -1.108 RESID 121 (L): H 8.020 8.020 7.383 0.637 RESID 122 (E): N 119.850 119.850 120.653 -0.803 RESID 122 (E): HA 4.127 4.127 4.111 0.016 RESID 122 (E): C 176.518 176.518 176.788 -0.270 RESID 122 (E): CA 57.014 57.014 57.204 -0.190 RESID 122 (E): CB 30.056 30.056 29.602 0.455 RESID 122 (E): H 8.118 8.118 7.755 0.363 RESID 123 (H): N 118.817 118.817 125.060 -6.243 RESID 123 (H): CA 56.259 56.259 55.540 0.719 RESID 123 (H): H 8.106 8.106 8.339 -0.233 N HA C CA CB H RESID 3 (N): ----- 0.175 -0.511 0.121 0.110 ----- RESID 4 (L): 1.039 0.195 0.942 -0.715 1.636 -0.421 RESID 5 (T): -2.752 -0.184 0.456 0.797 -0.402 0.744 RESID 6 (E): 0.052 0.124 1.067 0.113 -0.002 0.129 RESID 7 (E): -0.263 0.203 0.169 1.325 0.336 1.079 RESID 8 (Q): 1.334 0.492 1.644 0.520 1.482 0.327 RESID 9 (I): 1.204 0.332 -0.252 1.156 0.548 0.181 RESID 10 (A): 0.470 0.095 1.115 -0.062 -0.045 -0.102 RESID 11 (E): -0.509 0.118 0.929 0.371 0.662 0.142 RESID 12 (F): -0.190 0.220 0.602 3.813 1.484 -0.141 RESID 13 (K): 4.989 -0.195 -0.258 0.276 -0.453 0.559 RESID 14 (E): 0.150 -0.262 0.672 0.737 -0.187 -0.572 RESID 15 (A): -2.866 -0.061 -1.026 -0.044 0.526 -0.829 RESID 16 (F): 1.001 -0.578 0.694 1.458 0.632 0.307 RESID 17 (A): -3.585 -0.067 -0.113 -0.332 -0.175 0.052 RESID 18 (L): -2.028 0.063 0.126 -0.944 0.424 -1.049 RESID 19 (F): 1.052 -0.135 0.540 -0.770 1.481 -0.290 RESID 20 (D): -2.277 0.023 0.320 -3.089 -3.041 -0.339 RESID 21 (K): -0.351 -0.182 0.411 0.232 -0.425 -1.212 RESID 22 (D): -1.808 0.022 0.711 -0.833 -0.813 -0.197 RESID 23 (N): -0.630 -0.157 -0.677 0.453 1.138 -0.130 RESID 24 (N): 0.479 0.156 1.603 -0.575 -0.398 -0.358 RESID 25 (G): 6.580 ----- 0.160 0.520 ----- 1.902 RESID 26 (S): -3.192 -0.318 -1.281 0.573 0.804 -0.261 RESID 27 (I): 3.327 0.548 0.328 -0.568 -1.371 0.921 RESID 28 (S): 6.629 -0.298 -0.361 1.141 0.705 0.823 RESID 29 (S): -4.996 -0.065 0.067 1.233 -0.866 0.402 RESID 30 (S): -1.637 0.285 1.675 -0.434 -0.220 0.347 RESID 31 (E): 3.186 0.052 0.562 0.291 -0.054 -0.285 RESID 32 (L): 0.624 -0.031 -0.632 0.629 0.181 0.357 RESID 33 (A): -1.278 -0.140 0.130 0.452 0.435 0.130 RESID 34 (T): -0.314 -0.071 1.061 0.043 -0.042 0.027 RESID 35 (V): 2.968 -0.153 1.185 1.154 -0.296 0.138 RESID 36 (M): -1.533 -0.283 0.176 1.244 0.713 1.016 RESID 37 (R): 0.995 0.417 3.144 0.182 0.578 0.321 RESID 38 (S): 7.295 0.020 -0.864 2.401 -0.434 0.798 RESID 39 (L): 0.332 0.189 -0.938 -1.914 -0.552 -0.475 RESID 40 (G): 1.703 ----- 0.504 0.288 ----- -0.039 RESID 41 (L): 0.753 -0.317 0.924 0.359 -1.046 0.121 RESID 42 (S): -2.087 -0.090 ----- 0.258 -0.019 0.268 RESID 43 (P): ----- 0.099 1.572 -0.190 -0.944 ----- RESID 44 (S): 1.232 0.034 -1.064 -0.037 0.780 0.796 RESID 45 (E): -5.677 0.150 0.967 0.040 -0.510 -0.193 RESID 46 (A): -0.058 -0.037 -0.020 0.353 0.091 0.174 RESID 47 (E): -1.022 0.054 1.210 -0.567 0.718 0.132 RESID 48 (V): 0.062 -0.036 -0.354 0.752 0.031 -0.494 RESID 49 (N): 2.876 0.047 1.374 0.816 0.452 0.282 RESID 50 (D): 1.091 -0.072 0.077 1.217 -1.110 1.105 RESID 51 (L): 1.417 0.084 -0.352 0.649 0.256 0.082 RESID 52 (M): 1.865 -0.174 0.957 -0.428 -2.476 -0.126 RESID 53 (N): -3.160 0.044 0.517 -0.760 -0.692 -0.078 RESID 54 (E): 0.694 0.019 -0.666 -0.661 0.335 0.036 RESID 55 (I): -1.027 -0.163 0.461 0.301 1.498 0.108 RESID 56 (D): -3.210 -0.380 -0.299 -0.092 -0.030 0.381 RESID 57 (V): 2.738 -0.001 0.795 0.434 0.765 -0.417 RESID 58 (D): -2.044 -0.031 0.834 0.032 -1.257 0.271 RESID 59 (G): -0.710 ----- -0.001 1.728 ----- -0.505 RESID 60 (N): -0.090 0.134 1.482 0.274 -1.873 -0.501 RESID 61 (H): 3.622 -0.423 -0.948 -0.853 0.881 1.730 RESID 62 (Q): -3.730 -0.603 -0.074 -0.672 -0.783 -1.321 RESID 63 (I): -2.054 0.401 0.390 1.532 1.515 0.659 RESID 64 (E): 1.533 -0.327 0.230 3.007 -1.185 0.020 RESID 65 (F): 2.521 -0.620 -0.025 0.522 -1.264 0.443 RESID 66 (S): -2.151 -0.535 0.765 -0.445 -1.146 0.300 RESID 67 (E): 0.175 0.064 -0.325 -1.464 -0.374 -1.090 RESID 68 (F): 3.098 -0.300 -1.947 -0.402 0.830 -0.607 RESID 69 (L): -0.347 -0.411 0.481 -0.514 -0.139 0.830 RESID 70 (A): -0.190 -0.120 0.247 0.417 -0.133 -0.362 RESID 71 (L): 1.017 0.417 -0.697 0.437 0.077 -0.138 RESID 72 (M): -0.770 -0.037 ----- -2.171 -1.648 0.105 RESID 73 (S): ----- -0.045 -0.588 1.395 0.742 0.118 RESID 74 (R): 1.716 0.124 0.238 0.146 0.148 0.137 RESID 75 (Q): 2.131 ----- ----- ----- -0.889 0.816 RESID 77 (K): ----- -0.035 1.647 0.827 -2.381 ----- RESID 78 (S): -0.358 0.169 0.562 -0.988 1.009 -0.064 RESID 79 (N): -4.092 -0.076 1.599 1.075 -1.635 0.582 RESID 80 (D): -1.132 -0.331 1.242 0.556 1.019 -0.205 RESID 81 (S): -3.008 -0.086 2.247 1.564 -1.613 0.119 RESID 82 (E): -0.471 0.099 0.141 -0.230 -0.069 -0.176 RESID 83 (Q): -4.736 -0.054 -1.217 -0.858 -0.682 -0.207 RESID 84 (E): 3.032 0.163 -0.398 -2.010 2.221 -0.114 RESID 85 (L): 2.478 0.064 ----- -1.042 1.210 0.733 RESID 86 (L): -1.141 0.295 ----- -1.769 0.634 0.519 RESID 87 (E): 2.771 0.027 ----- 0.264 0.158 -0.463 RESID 88 (A): 0.047 -0.113 0.120 0.763 0.003 0.265 RESID 89 (F): -5.036 0.426 1.214 1.566 0.384 -0.029 RESID 90 (K): -0.536 -0.179 0.605 2.566 -0.471 0.479 RESID 91 (V): -2.843 0.212 -0.428 -1.324 -0.713 0.060 RESID 92 (F): 3.361 0.052 ----- 2.414 1.429 0.355 RESID 93 (D): -4.907 -0.217 0.758 -0.963 -1.466 -0.413 RESID 94 (K): 0.891 -0.227 0.167 0.900 -0.360 -0.300 RESID 95 (N): -4.631 0.157 0.546 -1.838 -1.343 0.076 RESID 96 (G): -0.163 ----- 0.887 1.720 ----- -0.516 RESID 97 (D): -2.141 -0.167 -0.594 -0.399 -1.077 -0.320 RESID 98 (G): 5.100 ----- -2.044 -0.071 ----- 1.786 RESID 99 (L): -0.565 -0.012 1.451 -0.663 -1.001 -0.385 RESID 100 (I): 7.757 -0.030 0.249 0.995 -3.100 1.264 RESID 101 (S): 3.427 -0.149 -0.658 -1.248 0.717 0.716 RESID 102 (A): 0.933 -0.786 0.371 0.191 -1.533 -0.070 RESID 103 (A): -2.431 -0.102 1.161 0.612 0.061 0.011 RESID 104 (E): 0.077 -0.067 0.050 0.395 -0.528 -0.597 RESID 105 (L): 0.298 0.062 0.783 1.173 0.934 -0.471 RESID 106 (K): 0.480 -0.524 1.510 2.849 -0.013 0.385 RESID 107 (H): 0.309 -0.269 0.685 1.880 -0.658 0.559 RESID 108 (V): 0.102 -0.001 2.062 0.331 1.638 0.725 RESID 109 (L): 1.237 0.049 1.393 0.576 0.637 0.829 RESID 110 (T): -0.375 -0.110 1.418 1.176 -0.086 0.469 RESID 111 (S): -0.430 0.287 -0.321 -0.655 -0.271 0.529 RESID 112 (I): 3.928 0.285 1.250 0.769 3.662 -0.054 RESID 113 (G): 0.978 ----- 0.456 0.469 ----- 0.387 RESID 114 (E): -1.919 -0.125 -0.014 1.458 -0.657 -0.136 RESID 115 (K): 2.464 0.380 2.341 -0.733 2.743 -0.344 RESID 116 (L): 8.181 -0.293 2.803 1.694 -2.211 0.752 RESID 117 (T): 1.628 -0.389 -0.329 1.158 -1.482 -0.969 RESID 118 (D): 3.379 -0.208 -0.358 -0.568 1.008 -0.305 RESID 119 (A): 2.341 0.035 0.242 0.215 0.622 0.715 RESID 120 (E): 0.548 0.040 -0.792 -1.658 0.309 0.467 RESID 121 (L): 7.330 -0.505 0.715 0.338 -1.108 0.637 RESID 122 (E): -0.803 0.016 -0.270 -0.190 0.455 0.363 RESID 123 (H): -6.243 ----- ----- 0.719 ----- -0.233 DATA CS_STAT_INFO N RMS: 2.826 ppm Count: 116 Average Difference: -0.263 +/- 2.826 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 125 Average Difference: 0.016 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 112 Average Difference: -0.388 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 120 Average Difference: -0.264 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.107 ppm Count: 114 Average Difference: 0.076 +/- 1.109 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 117 Average Difference: -0.124 +/- 0.574 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.749 -0.242 RESID 2 (S): CA 58.342 58.342 57.521 0.821 RESID 2 (S): CB 63.883 63.883 63.395 0.488 RESID 3 (N): HA 4.764 4.764 4.517 0.247 RESID 3 (N): C 174.784 174.784 175.067 -0.283 RESID 3 (N): CA 53.125 53.125 53.479 -0.354 RESID 3 (N): CB 38.893 38.893 38.948 -0.055 RESID 4 (L): N 121.466 121.466 121.012 0.454 RESID 4 (L): HA 4.700 4.700 4.622 0.078 RESID 4 (L): C 177.665 177.665 176.847 0.818 RESID 4 (L): CA 54.512 54.512 54.822 -0.309 RESID 4 (L): CB 43.639 43.639 42.039 1.600 RESID 4 (L): H 8.097 8.097 8.362 -0.265 RESID 5 (T): N 112.990 112.990 114.885 -1.895 RESID 5 (T): HA 4.481 4.481 4.724 -0.243 RESID 5 (T): C 175.474 175.474 174.885 0.589 RESID 5 (T): CA 60.528 60.528 59.766 0.762 RESID 5 (T): CB 71.244 71.244 71.312 -0.068 RESID 5 (T): H 8.778 8.778 8.134 0.644 RESID 6 (E): N 120.343 120.343 119.721 0.622 RESID 6 (E): HA 4.002 4.002 3.971 0.031 RESID 6 (E): C 179.568 179.568 178.653 0.915 RESID 6 (E): CA 60.176 60.176 59.993 0.182 RESID 6 (E): CB 29.225 29.225 29.213 0.012 RESID 6 (E): H 9.078 9.078 8.958 0.120 RESID 7 (E): N 119.544 119.544 120.026 -0.482 RESID 7 (E): HA 4.111 4.111 3.948 0.163 RESID 7 (E): C 179.170 179.170 179.165 0.005 RESID 7 (E): CA 60.037 60.037 59.057 0.980 RESID 7 (E): CB 29.117 29.117 29.186 -0.068 RESID 7 (E): H 8.820 8.820 7.870 0.950 RESID 8 (Q): N 119.824 119.824 118.084 1.740 RESID 8 (Q): HA 4.164 4.164 3.702 0.462 RESID 8 (Q): C 179.652 179.652 178.399 1.253 RESID 8 (Q): CA 58.752 58.752 58.273 0.479 RESID 8 (Q): CB 29.739 29.739 28.409 1.330 RESID 8 (Q): H 7.812 7.812 7.349 0.463 RESID 9 (I): N 120.978 120.978 120.458 0.520 RESID 9 (I): HA 3.852 3.852 3.737 0.115 RESID 9 (I): C 177.899 177.899 178.186 -0.287 RESID 9 (I): CA 66.576 66.576 65.721 0.855 RESID 9 (I): CB 37.989 37.989 37.489 0.500 RESID 9 (I): H 8.634 8.634 8.489 0.145 RESID 10 (A): N 121.528 121.528 120.825 0.703 RESID 10 (A): HA 4.106 4.106 3.995 0.111 RESID 10 (A): C 180.886 180.886 179.608 1.278 RESID 10 (A): CA 55.418 55.418 55.408 0.010 RESID 10 (A): CB 17.775 17.775 17.830 -0.055 RESID 10 (A): H 8.142 8.142 7.964 0.178 RESID 11 (E): N 118.807 118.807 119.405 -0.598 RESID 11 (E): HA 4.214 4.214 4.002 0.212 RESID 11 (E): C 180.292 180.292 179.323 0.969 RESID 11 (E): CA 59.364 59.364 59.058 0.306 RESID 11 (E): CB 29.788 29.788 29.391 0.397 RESID 11 (E): H 7.810 7.810 7.723 0.087 RESID 12 (F): N 118.671 118.671 119.284 -0.613 RESID 12 (F): HA 4.647 4.647 4.406 0.241 RESID 12 (F): C 179.032 179.032 178.105 0.927 RESID 12 (F): CA 63.160 63.160 59.697 3.463 RESID 12 (F): CB 39.015 39.015 37.922 1.093 RESID 12 (F): H 8.432 8.432 8.300 0.132 RESID 13 (K): N 123.536 123.536 117.698 5.838 RESID 13 (K): HA 3.840 3.840 3.896 -0.056 RESID 13 (K): C 179.114 179.114 178.987 0.127 RESID 13 (K): CA 60.088 60.088 59.727 0.361 RESID 13 (K): CB 31.652 31.652 32.034 -0.382 RESID 13 (K): H 8.981 8.981 8.787 0.194 RESID 14 (E): N 119.691 119.691 119.335 0.356 RESID 14 (E): HA 4.097 4.097 4.345 -0.248 RESID 14 (E): C 179.285 179.285 178.566 0.719 RESID 14 (E): CA 59.245 59.245 58.446 0.799 RESID 14 (E): CB 29.641 29.641 29.864 -0.223 RESID 14 (E): H 7.737 7.737 8.236 -0.499 RESID 15 (A): N 120.127 120.127 123.238 -3.111 RESID 15 (A): HA 4.167 4.167 4.246 -0.079 RESID 15 (A): C 178.607 178.607 180.113 -1.506 RESID 15 (A): CA 55.059 55.059 55.091 -0.032 RESID 15 (A): CB 19.131 19.131 18.555 0.576 RESID 15 (A): H 7.747 7.747 8.173 -0.426 RESID 16 (F): N 119.058 119.058 118.509 0.549 RESID 16 (F): HA 3.307 3.307 3.868 -0.561 RESID 16 (F): C 177.236 177.236 176.630 0.606 RESID 16 (F): CA 61.705 61.705 61.253 0.452 RESID 16 (F): CB 39.752 39.752 38.979 0.773 RESID 16 (F): H 8.908 8.908 8.858 0.050 RESID 17 (A): N 119.352 119.352 122.877 -3.525 RESID 17 (A): HA 4.123 4.123 4.057 0.066 RESID 17 (A): C 178.680 178.680 178.685 -0.005 RESID 17 (A): CA 54.539 54.539 54.763 -0.223 RESID 17 (A): CB 18.215 18.215 18.162 0.053 RESID 17 (A): H 7.877 7.877 8.026 -0.149 RESID 18 (L): N 115.281 115.281 117.198 -1.917 RESID 18 (L): HA 4.055 4.055 3.993 0.062 RESID 18 (L): C 178.393 178.393 178.581 -0.188 RESID 18 (L): CA 56.642 56.642 57.444 -0.802 RESID 18 (L): CB 41.743 41.743 41.124 0.619 RESID 18 (L): H 7.369 7.369 8.093 -0.724 RESID 19 (F): N 115.719 115.719 114.964 0.755 RESID 19 (F): HA 4.209 4.209 4.344 -0.135 RESID 19 (F): C 176.704 176.704 176.387 0.317 RESID 19 (F): CA 59.233 59.233 59.834 -0.601 RESID 19 (F): CB 41.670 41.670 39.862 1.808 RESID 19 (F): H 7.468 7.468 7.878 -0.410 RESID 20 (D): N 117.209 117.209 118.585 -1.376 RESID 20 (D): HA 4.461 4.461 4.390 0.071 RESID 20 (D): C 176.557 176.557 176.270 0.287 RESID 20 (D): CA 52.245 52.245 55.435 -3.190 RESID 20 (D): CB 39.147 39.147 41.775 -2.628 RESID 20 (D): H 7.488 7.488 7.949 -0.461 RESID 21 (K): N 124.086 124.086 125.701 -1.615 RESID 21 (K): HA 3.998 3.998 4.188 -0.190 RESID 21 (K): C 177.844 177.844 177.597 0.247 RESID 21 (K): CA 58.308 58.308 57.931 0.377 RESID 21 (K): CB 32.452 32.452 32.862 -0.410 RESID 21 (K): H 7.376 7.376 8.578 -1.202 RESID 22 (D): N 114.097 114.097 115.517 -1.420 RESID 22 (D): HA 4.604 4.604 4.556 0.048 RESID 22 (D): C 176.349 176.349 176.317 0.032 RESID 22 (D): CA 52.703 52.703 53.408 -0.705 RESID 22 (D): CB 39.355 39.355 40.645 -1.290 RESID 22 (D): H 8.113 8.113 8.275 -0.162 RESID 23 (N): N 115.562 115.562 118.287 -2.725 RESID 23 (N): HA 4.395 4.395 4.559 -0.164 RESID 23 (N): C 174.864 174.864 175.001 -0.137 RESID 23 (N): CA 54.400 54.400 53.484 0.916 RESID 23 (N): CB 37.924 37.924 37.623 0.301 RESID 23 (N): H 8.048 8.048 8.395 -0.347 RESID 24 (N): N 117.615 117.615 116.589 1.026 RESID 24 (N): HA 4.835 4.835 4.716 0.119 RESID 24 (N): C 177.445 177.445 176.232 1.213 RESID 24 (N): CA 52.415 52.415 53.274 -0.859 RESID 24 (N): CB 38.481 38.481 39.332 -0.851 RESID 24 (N): H 8.517 8.517 8.738 -0.221 RESID 25 (G): N 114.308 114.308 108.046 6.262 RESID 25 (G): C 173.105 173.105 173.350 -0.245 RESID 25 (G): CA 45.480 45.480 45.199 0.281 RESID 25 (G): H 10.729 10.729 8.349 2.380 RESID 26 (S): N 113.267 113.267 116.373 -3.106 RESID 26 (S): HA 5.330 5.330 5.557 -0.227 RESID 26 (S): C 172.610 172.610 174.113 -1.503 RESID 26 (S): CA 57.375 57.375 56.807 0.568 RESID 26 (S): CB 66.504 66.504 65.474 1.030 RESID 26 (S): H 7.773 7.773 7.740 0.033 RESID 27 (I): N 127.124 127.124 125.831 1.293 RESID 27 (I): HA 4.888 4.888 4.337 0.551 RESID 27 (I): C 175.876 175.876 176.148 -0.272 RESID 27 (I): CA 60.036 60.036 60.843 -0.807 RESID 27 (I): CB 38.896 38.896 39.172 -0.276 RESID 27 (I): H 9.848 9.848 8.152 1.696 RESID 28 (S): N 124.825 124.825 121.722 3.103 RESID 28 (S): HA 4.771 4.771 5.370 -0.599 RESID 28 (S): C 175.395 175.395 176.059 -0.664 RESID 28 (S): CA 56.680 56.680 56.766 -0.086 RESID 28 (S): CB 66.154 66.154 65.352 0.802 RESID 28 (S): H 9.347 9.347 8.401 0.946 RESID 29 (S): N 116.882 116.882 115.250 1.632 RESID 29 (S): HA 4.144 4.144 4.510 -0.366 RESID 29 (S): C 176.516 176.516 176.199 0.317 RESID 29 (S): CA 62.634 62.634 61.195 1.439 RESID 29 (S): CB 62.227 62.227 62.836 -0.609 RESID 29 (S): H 9.604 9.604 9.060 0.544 RESID 30 (S): N 116.141 116.141 117.766 -1.625 RESID 30 (S): HA 4.327 4.327 4.391 -0.064 RESID 30 (S): C 177.965 177.965 176.438 1.527 RESID 30 (S): CA 61.341 61.341 60.792 0.549 RESID 30 (S): CB 62.429 62.429 63.342 -0.913 RESID 30 (S): H 8.184 8.184 7.580 0.604 RESID 31 (E): N 124.933 124.933 122.435 2.498 RESID 31 (E): HA 4.091 4.091 4.055 0.036 RESID 31 (E): C 179.355 179.355 178.708 0.647 RESID 31 (E): CA 59.442 59.442 58.925 0.517 RESID 31 (E): CB 29.335 29.335 29.631 -0.296 RESID 31 (E): H 7.973 7.973 8.427 -0.454 RESID 32 (L): N 120.778 120.778 119.905 0.873 RESID 32 (L): HA 4.167 4.167 4.158 0.009 RESID 32 (L): C 178.364 178.364 177.986 0.378 RESID 32 (L): CA 58.347 58.347 58.149 0.198 RESID 32 (L): CB 42.111 42.111 42.164 -0.053 RESID 32 (L): H 8.616 8.616 7.653 0.963 RESID 33 (A): N 120.423 120.423 120.246 0.177 RESID 33 (A): HA 3.876 3.876 4.041 -0.165 RESID 33 (A): C 179.394 179.394 179.388 0.006 RESID 33 (A): CA 55.788 55.788 55.057 0.731 RESID 33 (A): CB 18.518 18.518 18.002 0.516 RESID 33 (A): H 8.688 8.688 7.499 1.189 RESID 34 (T): N 114.299 114.299 114.199 0.100 RESID 34 (T): HA 3.902 3.902 4.015 -0.113 RESID 34 (T): C 177.161 177.161 175.841 1.320 RESID 34 (T): CA 67.173 67.173 66.373 0.800 RESID 34 (T): CB 68.712 68.712 68.704 0.007 RESID 34 (T): H 8.219 8.219 7.663 0.556 RESID 35 (V): N 122.638 122.638 120.119 2.519 RESID 35 (V): HA 3.584 3.584 3.606 -0.022 RESID 35 (V): C 178.403 178.403 177.155 1.248 RESID 35 (V): CA 66.884 66.884 65.508 1.376 RESID 35 (V): CB 31.361 31.361 31.512 -0.151 RESID 35 (V): H 7.791 7.791 7.491 0.300 RESID 36 (M): N 117.307 117.307 118.948 -1.641 RESID 36 (M): HA 3.906 3.906 4.015 -0.109 RESID 36 (M): C 178.456 178.456 178.319 0.137 RESID 36 (M): CA 59.787 59.787 58.548 1.239 RESID 36 (M): CB 32.548 32.548 31.809 0.739 RESID 36 (M): H 8.308 8.308 7.429 0.879 RESID 37 (R): N 118.384 118.384 116.964 1.420 RESID 37 (R): HA 4.757 4.757 4.175 0.582 RESID 37 (R): C 181.371 181.371 178.927 2.444 RESID 37 (R): CA 58.887 58.887 58.702 0.185 RESID 37 (R): CB 30.098 30.098 29.198 0.900 RESID 37 (R): H 8.634 8.634 8.008 0.626 RESID 38 (S): N 118.916 118.916 114.176 4.740 RESID 38 (S): HA 4.339 4.339 4.224 0.115 RESID 38 (S): C 174.705 174.705 176.171 -1.466 RESID 38 (S): CA 61.793 61.793 60.613 1.180 RESID 38 (S): CB 62.713 62.713 63.035 -0.322 RESID 38 (S): H 8.226 8.226 7.787 0.439 RESID 39 (L): N 119.948 119.948 119.763 0.185 RESID 39 (L): HA 4.296 4.296 4.021 0.275 RESID 39 (L): C 176.723 176.723 178.103 -1.380 RESID 39 (L): CA 54.560 54.560 57.317 -2.757 RESID 39 (L): CB 41.989 41.989 42.481 -0.492 RESID 39 (L): H 7.331 7.331 7.916 -0.585 RESID 40 (G): N 105.997 105.997 103.512 2.485 RESID 40 (G): C 174.405 174.405 173.468 0.937 RESID 40 (G): CA 45.188 45.188 44.972 0.216 RESID 40 (G): H 7.889 7.889 7.740 0.149 RESID 41 (L): N 120.071 120.071 118.844 1.227 RESID 41 (L): HA 4.486 4.486 4.738 -0.252 RESID 41 (L): C 175.829 175.829 175.349 0.480 RESID 41 (L): CA 54.187 54.187 54.058 0.129 RESID 41 (L): CB 42.573 42.573 43.567 -0.994 RESID 41 (L): H 7.592 7.592 7.428 0.164 RESID 42 (S): N 112.869 112.869 113.050 -0.181 RESID 42 (S): HA 4.797 4.797 4.827 -0.030 RESID 42 (S): CA 54.960 54.960 55.164 -0.204 RESID 42 (S): CB 63.177 63.177 63.297 -0.120 RESID 42 (S): H 8.761 8.761 8.380 0.381 RESID 43 (P): HA 4.708 4.708 4.570 0.138 RESID 43 (P): C 177.533 177.533 176.083 1.450 RESID 43 (P): CA 62.175 62.175 62.597 -0.422 RESID 43 (P): CB 31.874 31.874 32.382 -0.508 RESID 44 (S): N 119.089 119.089 116.256 2.833 RESID 44 (S): HA 4.574 4.574 4.534 0.040 RESID 44 (S): C 174.803 174.803 176.041 -1.238 RESID 44 (S): CA 56.786 56.786 56.819 -0.033 RESID 44 (S): CB 65.387 65.387 65.085 0.302 RESID 44 (S): H 9.014 9.014 8.157 0.857 RESID 45 (E): N 121.343 121.343 122.504 -1.161 RESID 45 (E): HA 3.944 3.944 4.085 -0.141 RESID 45 (E): C 178.978 178.978 177.390 1.588 RESID 45 (E): CA 60.106 60.106 59.116 0.990 RESID 45 (E): CB 29.303 29.303 29.272 0.031 RESID 45 (E): H 8.925 8.925 8.946 -0.021 RESID 46 (A): N 120.822 120.822 121.508 -0.686 RESID 46 (A): HA 4.146 4.146 4.276 -0.130 RESID 46 (A): C 179.782 179.782 179.021 0.761 RESID 46 (A): CA 55.086 55.086 54.194 0.892 RESID 46 (A): CB 18.256 18.256 18.634 -0.377 RESID 46 (A): H 8.339 8.339 7.502 0.837 RESID 47 (E): N 118.432 118.432 117.532 0.900 RESID 47 (E): HA 4.074 4.074 4.397 -0.323 RESID 47 (E): C 180.222 180.222 178.522 1.700 RESID 47 (E): CA 59.209 59.209 57.754 1.455 RESID 47 (E): CB 29.885 29.885 30.422 -0.537 RESID 47 (E): H 7.759 7.759 7.991 -0.232 RESID 48 (V): N 120.023 120.023 120.859 -0.836 RESID 48 (V): HA 3.498 3.498 3.798 -0.300 RESID 48 (V): C 177.380 177.380 177.619 -0.239 RESID 48 (V): CA 67.258 67.258 66.254 1.004 RESID 48 (V): CB 31.361 31.361 31.541 -0.180 RESID 48 (V): H 8.174 8.174 8.601 -0.427 RESID 49 (N): N 118.475 118.475 118.090 0.385 RESID 49 (N): HA 4.405 4.405 4.397 0.008 RESID 49 (N): C 177.352 177.352 176.952 0.400 RESID 49 (N): CA 56.710 56.710 56.632 0.078 RESID 49 (N): CB 38.270 38.270 37.918 0.352 RESID 49 (N): H 8.208 8.208 7.906 0.302 RESID 50 (D): N 120.147 120.147 120.070 0.077 RESID 50 (D): HA 4.482 4.482 4.470 0.012 RESID 50 (D): C 178.973 178.973 178.288 0.685 RESID 50 (D): CA 57.440 57.440 56.897 0.543 RESID 50 (D): CB 40.180 40.180 40.812 -0.631 RESID 50 (D): H 8.400 8.400 8.052 0.348 RESID 51 (L): N 121.706 121.706 119.597 2.109 RESID 51 (L): HA 4.108 4.108 4.262 -0.154 RESID 51 (L): C 178.796 178.796 179.226 -0.430 RESID 51 (L): CA 58.132 58.132 56.904 1.228 RESID 51 (L): CB 41.890 41.890 42.188 -0.298 RESID 51 (L): H 7.830 7.830 7.991 -0.161 RESID 52 (M): N 117.267 117.267 117.460 -0.193 RESID 52 (M): HA 4.145 4.145 4.322 -0.177 RESID 52 (M): C 178.260 178.260 178.619 -0.359 RESID 52 (M): CA 57.418 57.418 57.045 0.373 RESID 52 (M): CB 30.089 30.089 31.307 -1.218 RESID 52 (M): H 8.601 8.601 8.703 -0.102 RESID 53 (N): N 115.368 115.368 118.644 -3.276 RESID 53 (N): HA 4.573 4.573 4.481 0.092 RESID 53 (N): C 176.890 176.890 176.326 0.564 RESID 53 (N): CA 55.332 55.332 56.416 -1.084 RESID 53 (N): CB 38.154 38.154 38.628 -0.474 RESID 53 (N): H 8.239 8.239 8.107 0.132 RESID 54 (E): N 117.437 117.437 117.433 0.004 RESID 54 (E): HA 4.250 4.250 4.112 0.138 RESID 54 (E): C 177.019 177.019 178.144 -1.125 RESID 54 (E): CA 57.687 57.687 58.334 -0.647 RESID 54 (E): CB 30.093 30.093 29.822 0.271 RESID 54 (E): H 7.625 7.625 7.649 -0.024 RESID 55 (I): N 117.098 117.098 116.723 0.375 RESID 55 (I): HA 3.901 3.901 3.794 0.107 RESID 55 (I): C 176.027 176.027 176.113 -0.086 RESID 55 (I): CA 62.637 62.637 63.636 -1.000 RESID 55 (I): CB 40.036 40.036 38.193 1.843 RESID 55 (I): H 7.496 7.496 7.281 0.215 RESID 56 (D): N 118.367 118.367 119.473 -1.106 RESID 56 (D): HA 4.417 4.417 4.582 -0.165 RESID 56 (D): C 175.761 175.761 176.382 -0.621 RESID 56 (D): CA 54.407 54.407 54.810 -0.403 RESID 56 (D): CB 41.233 41.233 41.266 -0.033 RESID 56 (D): H 8.329 8.329 7.765 0.564 RESID 57 (V): N 126.262 126.262 123.168 3.094 RESID 57 (V): HA 4.006 4.006 3.981 0.025 RESID 57 (V): C 177.253 177.253 176.732 0.521 RESID 57 (V): CA 64.225 64.225 63.889 0.336 RESID 57 (V): CB 33.186 33.186 32.428 0.758 RESID 57 (V): H 8.116 8.116 8.392 -0.276 RESID 58 (D): N 116.896 116.896 118.522 -1.626 RESID 58 (D): HA 4.572 4.572 4.617 -0.045 RESID 58 (D): C 177.670 177.670 176.674 0.996 RESID 58 (D): CA 53.805 53.805 53.968 -0.163 RESID 58 (D): CB 39.993 39.993 41.439 -1.446 RESID 58 (D): H 8.356 8.356 8.153 0.203 RESID 59 (G): N 107.989 107.989 108.742 -0.753 RESID 59 (G): C 174.661 174.661 174.652 0.009 RESID 59 (G): CA 47.079 47.079 45.312 1.767 RESID 59 (G): H 7.622 7.622 8.183 -0.561 RESID 60 (N): N 118.703 118.703 118.913 -0.210 RESID 60 (N): HA 4.542 4.542 4.468 0.074 RESID 60 (N): C 175.787 175.787 174.484 1.303 RESID 60 (N): CA 52.283 52.283 52.197 0.086 RESID 60 (N): CB 37.184 37.184 39.064 -1.880 RESID 60 (N): H 8.096 8.096 8.450 -0.354 RESID 61 (H): N 117.475 117.475 113.663 3.812 RESID 61 (H): HA 3.868 3.868 4.268 -0.400 RESID 61 (H): C 172.407 172.407 173.269 -0.862 RESID 61 (H): CA 56.428 56.428 57.373 -0.945 RESID 61 (H): CB 26.973 26.973 26.259 0.714 RESID 61 (H): H 9.998 9.998 8.259 1.739 RESID 62 (Q): N 112.629 112.629 116.166 -3.537 RESID 62 (Q): HA 4.809 4.809 5.356 -0.547 RESID 62 (Q): C 174.654 174.654 174.703 -0.049 RESID 62 (Q): CA 53.808 53.808 54.523 -0.715 RESID 62 (Q): CB 32.125 32.125 32.885 -0.760 RESID 62 (Q): H 7.541 7.541 8.988 -1.447 RESID 63 (I): N 123.800 123.800 125.470 -1.670 RESID 63 (I): HA 5.046 5.046 4.604 0.442 RESID 63 (I): C 176.626 176.626 176.283 0.343 RESID 63 (I): CA 59.893 59.893 58.525 1.368 RESID 63 (I): CB 39.180 39.180 37.221 1.959 RESID 63 (I): H 9.312 9.312 8.678 0.634 RESID 64 (E): N 128.941 128.941 128.011 0.930 RESID 64 (E): HA 4.976 4.976 4.653 0.323 RESID 64 (E): C 178.001 178.001 177.505 0.496 RESID 64 (E): CA 57.720 57.720 55.029 2.691 RESID 64 (E): CB 31.228 31.228 32.594 -1.366 RESID 64 (E): H 8.846 8.846 8.585 0.261 RESID 65 (F): N 124.119 124.119 123.975 0.144 RESID 65 (F): HA 3.526 3.526 3.902 -0.376 RESID 65 (F): C 176.981 176.981 176.397 0.584 RESID 65 (F): CA 62.264 62.264 60.267 1.997 RESID 65 (F): CB 37.824 37.824 38.979 -1.155 RESID 65 (F): H 9.488 9.488 9.076 0.412 RESID 66 (S): N 112.445 112.445 115.222 -2.777 RESID 66 (S): HA 3.667 3.667 4.137 -0.470 RESID 66 (S): C 177.385 177.385 176.033 1.352 RESID 66 (S): CA 61.503 61.503 61.879 -0.376 RESID 66 (S): CB 61.285 61.285 62.743 -1.458 RESID 66 (S): H 8.972 8.972 8.272 0.700 RESID 67 (E): N 122.775 122.775 123.125 -0.350 RESID 67 (E): HA 4.120 4.120 3.996 0.124 RESID 67 (E): C 178.567 178.567 178.872 -0.305 RESID 67 (E): CA 57.843 57.843 59.514 -1.671 RESID 67 (E): CB 29.249 29.249 29.458 -0.209 RESID 67 (E): H 6.799 6.799 8.288 -1.489 RESID 68 (F): N 123.231 123.231 119.452 3.779 RESID 68 (F): HA 3.831 3.831 4.156 -0.325 RESID 68 (F): C 175.936 175.936 177.752 -1.816 RESID 68 (F): CA 61.116 61.116 61.620 -0.504 RESID 68 (F): CB 40.215 40.215 39.374 0.841 RESID 68 (F): H 8.176 8.176 8.859 -0.683 RESID 69 (L): N 118.554 118.554 119.259 -0.705 RESID 69 (L): HA 3.166 3.166 3.605 -0.439 RESID 69 (L): C 179.074 179.074 178.636 0.438 RESID 69 (L): CA 57.132 57.132 57.389 -0.257 RESID 69 (L): CB 41.266 41.266 41.255 0.011 RESID 69 (L): H 8.626 8.626 7.570 1.056 RESID 70 (A): N 120.878 120.878 121.964 -1.086 RESID 70 (A): HA 3.885 3.885 3.964 -0.079 RESID 70 (A): C 179.914 179.914 179.584 0.330 RESID 70 (A): CA 54.970 54.970 54.822 0.148 RESID 70 (A): CB 17.777 17.777 17.845 -0.068 RESID 70 (A): H 7.322 7.322 8.323 -1.001 RESID 71 (L): N 118.871 118.871 116.815 2.056 RESID 71 (L): HA 3.928 3.928 3.771 0.157 RESID 71 (L): C 178.009 178.009 177.371 0.638 RESID 71 (L): CA 57.744 57.744 56.647 1.097 RESID 71 (L): CB 41.412 41.412 41.769 -0.357 RESID 71 (L): H 7.219 7.219 7.145 0.074 RESID 72 (M): N 113.480 113.480 112.534 0.946 RESID 72 (M): HA 4.165 4.165 4.701 -0.536 RESID 72 (M): CA 55.413 55.413 55.230 0.183 RESID 72 (M): CB 31.199 31.199 32.685 -1.486 RESID 72 (M): H 7.486 7.486 7.582 -0.096 RESID 73 (S): HA 4.337 4.337 4.551 -0.214 RESID 73 (S): C 174.241 174.241 175.683 -1.442 RESID 73 (S): CA 59.132 59.132 58.886 0.246 RESID 73 (S): CB 63.649 63.649 64.231 -0.582 RESID 73 (S): H 7.699 7.699 8.068 -0.369 RESID 74 (R): N 121.213 121.213 119.968 1.245 RESID 74 (R): HA 4.211 4.211 3.932 0.279 RESID 74 (R): C 175.638 175.638 176.334 -0.696 RESID 74 (R): CA 56.850 56.850 57.961 -1.111 RESID 74 (R): CB 30.672 30.672 29.935 0.737 RESID 74 (R): H 7.400 7.400 7.397 0.003 RESID 75 (Q): N 118.914 118.914 120.354 -1.440 RESID 75 (Q): CB 29.315 29.315 28.367 0.948 RESID 75 (Q): H 8.090 8.090 7.987 0.103 RESID 77 (K): HA 4.387 4.387 4.165 0.222 RESID 77 (K): C 176.410 176.410 176.496 -0.086 RESID 77 (K): CA 56.042 56.042 56.848 -0.806 RESID 77 (K): CB 33.157 33.157 32.635 0.522 RESID 78 (S): N 116.257 116.257 118.643 -2.386 RESID 78 (S): HA 4.422 4.422 3.821 0.601 RESID 78 (S): C 174.436 174.436 173.515 0.921 RESID 78 (S): CA 58.366 58.366 59.611 -1.245 RESID 78 (S): CB 63.855 63.855 62.564 1.291 RESID 78 (S): H 8.332 8.332 8.465 -0.133 RESID 79 (N): N 120.267 120.267 123.980 -3.713 RESID 79 (N): HA 4.727 4.727 4.676 0.051 RESID 79 (N): C 174.966 174.966 173.334 1.632 RESID 79 (N): CA 53.467 53.467 52.370 1.097 RESID 79 (N): CB 38.869 38.869 40.523 -1.654 RESID 79 (N): H 8.548 8.548 8.028 0.520 RESID 80 (D): N 119.659 119.659 120.760 -1.101 RESID 80 (D): HA 4.617 4.617 4.465 0.152 RESID 80 (D): C 176.412 176.412 175.155 1.257 RESID 80 (D): CA 54.710 54.710 55.150 -0.440 RESID 80 (D): CB 41.223 41.223 39.761 1.462 RESID 80 (D): H 8.325 8.325 8.552 -0.227 RESID 81 (S): N 115.425 115.425 118.959 -3.534 RESID 81 (S): HA 4.414 4.414 4.474 -0.060 RESID 81 (S): C 174.733 174.733 172.691 2.042 RESID 81 (S): CA 59.183 59.183 58.065 1.118 RESID 81 (S): CB 63.784 63.784 65.767 -1.983 RESID 81 (S): H 8.256 8.256 7.805 0.451 RESID 82 (E): N 121.456 121.456 122.309 -0.853 RESID 82 (E): HA 4.323 4.323 4.210 0.113 RESID 82 (E): C 176.385 176.385 175.770 0.615 RESID 82 (E): CA 56.728 56.728 57.281 -0.553 RESID 82 (E): CB 29.872 29.872 29.979 -0.107 RESID 82 (E): H 8.375 8.375 8.635 -0.260 RESID 83 (Q): N 120.069 120.069 125.565 -5.496 RESID 83 (Q): HA 4.305 4.305 4.336 -0.031 RESID 83 (Q): C 176.054 176.054 176.683 -0.629 RESID 83 (Q): CA 56.147 56.147 56.764 -0.617 RESID 83 (Q): CB 29.303 29.303 29.312 -0.009 RESID 83 (Q): H 8.233 8.233 8.745 -0.512 RESID 84 (E): N 122.390 122.390 120.069 2.321 RESID 84 (E): HA 4.291 4.291 4.393 -0.102 RESID 84 (E): C 177.528 177.528 178.016 -0.488 RESID 84 (E): CA 57.198 57.198 58.613 -1.415 RESID 84 (E): CB 30.113 30.113 29.148 0.965 RESID 84 (E): H 8.567 8.567 8.639 -0.072 RESID 85 (L): N 122.788 122.788 119.922 2.866 RESID 85 (L): HA 4.195 4.195 4.140 0.055 RESID 85 (L): CA 56.517 56.517 56.754 -0.237 RESID 85 (L): CB 42.416 42.416 40.688 1.728 RESID 85 (L): H 8.434 8.434 8.080 0.354 RESID 86 (L): N 119.558 119.558 119.440 0.118 RESID 86 (L): HA 4.157 4.157 4.005 0.152 RESID 86 (L): CA 56.119 56.119 57.884 -1.765 RESID 86 (L): CB 41.558 41.558 41.547 0.010 RESID 86 (L): H 8.037 8.037 7.616 0.421 RESID 87 (E): N 121.323 121.323 119.830 1.493 RESID 87 (E): HA 3.923 3.923 3.998 -0.075 RESID 87 (E): CA 59.547 59.547 59.297 0.250 RESID 87 (E): CB 29.343 29.343 28.671 0.672 RESID 87 (E): H 8.192 8.192 8.078 0.114 RESID 88 (A): N 119.942 119.942 121.559 -1.617 RESID 88 (A): HA 4.076 4.076 4.312 -0.236 RESID 88 (A): C 178.281 178.281 177.962 0.319 RESID 88 (A): CA 54.481 54.481 54.066 0.415 RESID 88 (A): CB 18.810 18.810 19.009 -0.199 RESID 88 (A): H 8.363 8.363 7.409 0.954 RESID 89 (F): N 111.807 111.807 116.659 -4.852 RESID 89 (F): HA 4.489 4.489 5.030 -0.541 RESID 89 (F): C 176.632 176.632 175.578 1.054 RESID 89 (F): CA 58.478 58.478 56.206 2.272 RESID 89 (F): CB 38.642 38.642 39.319 -0.677 RESID 89 (F): H 7.855 7.855 8.021 -0.166 RESID 90 (K): N 120.375 120.375 121.914 -1.539 RESID 90 (K): HA 3.998 3.998 4.319 -0.321 RESID 90 (K): C 178.490 178.490 177.913 0.577 RESID 90 (K): CA 59.994 59.994 57.703 2.291 RESID 90 (K): CB 31.914 31.914 32.926 -1.012 RESID 90 (K): H 7.957 7.957 8.026 -0.069 RESID 91 (V): N 116.643 116.643 119.669 -3.026 RESID 91 (V): HA 3.874 3.874 3.563 0.311 RESID 91 (V): C 175.413 175.413 176.708 -1.295 RESID 91 (V): CA 63.693 63.693 65.054 -1.361 RESID 91 (V): CB 31.234 31.234 31.415 -0.181 RESID 91 (V): H 7.389 7.389 8.068 -0.679 RESID 92 (F): N 115.769 115.769 112.035 3.734 RESID 92 (F): HA 4.520 4.520 4.266 0.254 RESID 92 (F): CA 59.175 59.175 59.363 -0.188 RESID 92 (F): CB 40.234 40.234 38.746 1.488 RESID 92 (F): H 7.534 7.534 7.817 -0.283 RESID 93 (D): N 115.397 115.397 118.729 -3.332 RESID 93 (D): HA 4.858 4.858 4.730 0.128 RESID 93 (D): C 177.421 177.421 176.179 1.242 RESID 93 (D): CA 52.466 52.466 53.731 -1.265 RESID 93 (D): CB 38.980 38.980 41.367 -2.387 RESID 93 (D): H 7.543 7.543 8.064 -0.521 RESID 94 (K): N 125.591 125.591 125.223 0.368 RESID 94 (K): HA 4.079 4.079 4.239 -0.160 RESID 94 (K): C 177.856 177.856 177.517 0.339 RESID 94 (K): CA 57.930 57.930 57.466 0.464 RESID 94 (K): CB 32.394 32.394 32.865 -0.471 RESID 94 (K): H 7.873 7.873 8.525 -0.652 RESID 95 (N): N 112.796 112.796 116.328 -3.532 RESID 95 (N): HA 4.797 4.797 4.687 0.110 RESID 95 (N): C 176.619 176.619 176.295 0.324 RESID 95 (N): CA 51.910 51.910 53.367 -1.457 RESID 95 (N): CB 37.276 37.276 39.537 -2.261 RESID 95 (N): H 8.272 8.272 7.895 0.377 RESID 96 (G): N 109.132 109.132 110.478 -1.346 RESID 96 (G): C 174.799 174.799 174.333 0.466 RESID 96 (G): CA 47.571 47.571 45.746 1.825 RESID 96 (G): H 7.654 7.654 8.361 -0.707 RESID 97 (D): N 118.796 118.796 123.693 -4.897 RESID 97 (D): HA 4.530 4.530 4.619 -0.089 RESID 97 (D): C 177.137 177.137 177.398 -0.261 RESID 97 (D): CA 53.392 53.392 53.843 -0.451 RESID 97 (D): CB 40.389 40.389 42.273 -1.884 RESID 97 (D): H 8.090 8.090 8.650 -0.560 RESID 98 (G): N 112.962 112.962 109.228 3.734 RESID 98 (G): C 172.142 172.142 172.696 -0.554 RESID 98 (G): CA 45.724 45.724 45.337 0.387 RESID 98 (G): H 10.329 10.329 8.319 2.010 RESID 99 (L): N 119.691 119.691 119.076 0.615 RESID 99 (L): HA 4.762 4.762 4.838 -0.076 RESID 99 (L): C 176.162 176.162 173.699 2.463 RESID 99 (L): CA 52.824 52.824 54.276 -1.452 RESID 99 (L): CB 44.782 44.782 45.247 -0.465 RESID 99 (L): H 8.000 8.000 8.340 -0.340 RESID 100 (I): N 127.464 127.464 116.411 11.053 RESID 100 (I): HA 4.674 4.674 5.158 -0.484 RESID 100 (I): C 175.006 175.006 174.354 0.652 RESID 100 (I): CA 60.420 60.420 58.425 1.995 RESID 100 (I): CB 37.811 37.811 40.633 -2.822 RESID 100 (I): H 9.491 9.491 7.942 1.549 RESID 101 (S): N 123.104 123.104 118.843 4.261 RESID 101 (S): HA 4.770 4.770 4.841 -0.071 RESID 101 (S): C 174.847 174.847 175.508 -0.661 RESID 101 (S): CA 55.854 55.854 56.651 -0.797 RESID 101 (S): CB 65.994 65.994 65.846 0.148 RESID 101 (S): H 9.058 9.058 8.057 1.001 RESID 102 (A): N 124.316 124.316 124.093 0.223 RESID 102 (A): HA 3.616 3.616 4.525 -0.909 RESID 102 (A): C 179.388 179.388 178.850 0.538 RESID 102 (A): CA 55.724 55.724 55.597 0.127 RESID 102 (A): CB 17.315 17.315 18.604 -1.289 RESID 102 (A): H 8.587 8.587 8.905 -0.318 RESID 103 (A): N 118.346 118.346 119.744 -1.398 RESID 103 (A): HA 4.000 4.000 4.126 -0.126 RESID 103 (A): C 181.188 181.188 179.703 1.485 RESID 103 (A): CA 55.058 55.058 54.695 0.363 RESID 103 (A): CB 18.389 18.389 18.360 0.029 RESID 103 (A): H 8.266 8.266 8.546 -0.280 RESID 104 (E): N 120.568 120.568 118.074 2.494 RESID 104 (E): HA 4.056 4.056 4.358 -0.302 RESID 104 (E): C 178.762 178.762 178.543 0.219 RESID 104 (E): CA 59.968 59.968 58.222 1.746 RESID 104 (E): CB 28.911 28.911 29.827 -0.916 RESID 104 (E): H 7.928 7.928 8.449 -0.521 RESID 105 (L): N 117.903 117.903 120.579 -2.676 RESID 105 (L): HA 4.029 4.029 4.499 -0.470 RESID 105 (L): C 178.497 178.497 178.098 0.399 RESID 105 (L): CA 58.453 58.453 56.920 1.533 RESID 105 (L): CB 43.192 43.192 42.182 1.010 RESID 105 (L): H 7.926 7.926 8.344 -0.418 RESID 106 (K): N 115.836 115.836 119.447 -3.611 RESID 106 (K): HA 3.799 3.799 4.246 -0.447 RESID 106 (K): C 179.102 179.102 178.615 0.487 RESID 106 (K): CA 60.172 60.172 59.165 1.007 RESID 106 (K): CB 32.610 32.610 32.434 0.176 RESID 106 (K): H 8.337 8.337 7.798 0.539 RESID 107 (H): N 119.620 119.620 119.800 -0.180 RESID 107 (H): HA 4.254 4.254 4.332 -0.078 RESID 107 (H): C 178.167 178.167 177.516 0.651 RESID 107 (H): CA 59.928 59.928 59.307 0.621 RESID 107 (H): CB 30.584 30.584 29.624 0.960 RESID 107 (H): H 8.502 8.502 7.815 0.687 RESID 108 (V): N 118.595 118.595 119.916 -1.321 RESID 108 (V): HA 3.656 3.656 3.674 -0.018 RESID 108 (V): C 178.608 178.608 178.090 0.518 RESID 108 (V): CA 66.356 66.356 66.439 -0.082 RESID 108 (V): CB 32.315 32.315 31.852 0.463 RESID 108 (V): H 8.348 8.348 7.667 0.681 RESID 109 (L): N 116.755 116.755 114.921 1.834 RESID 109 (L): HA 4.144 4.144 4.069 0.075 RESID 109 (L): C 179.267 179.267 177.867 1.400 RESID 109 (L): CA 57.454 57.454 57.045 0.409 RESID 109 (L): CB 42.103 42.103 41.684 0.419 RESID 109 (L): H 8.251 8.251 8.159 0.092 RESID 110 (T): N 111.046 111.046 111.536 -0.490 RESID 110 (T): HA 4.256 4.256 4.302 -0.046 RESID 110 (T): C 175.897 175.897 175.068 0.829 RESID 110 (T): CA 64.465 64.465 62.948 1.517 RESID 110 (T): CB 69.431 69.431 69.206 0.225 RESID 110 (T): H 8.085 8.085 7.905 0.180 RESID 111 (S): N 117.074 117.074 118.347 -1.273 RESID 111 (S): HA 4.406 4.406 4.329 0.077 RESID 111 (S): C 175.051 175.051 175.264 -0.213 RESID 111 (S): CA 59.968 59.968 61.350 -1.382 RESID 111 (S): CB 63.391 63.391 63.786 -0.395 RESID 111 (S): H 7.681 7.681 7.898 -0.217 RESID 112 (I): N 119.783 119.783 113.988 5.795 RESID 112 (I): HA 4.091 4.091 3.744 0.347 RESID 112 (I): C 177.040 177.040 174.747 2.293 RESID 112 (I): CA 62.524 62.524 62.318 0.206 RESID 112 (I): CB 38.344 38.344 35.270 3.074 RESID 112 (I): H 7.444 7.444 7.705 -0.261 RESID 113 (G): N 110.432 110.432 107.529 2.903 RESID 113 (G): C 174.442 174.442 174.427 0.015 RESID 113 (G): CA 45.643 45.643 44.901 0.742 RESID 113 (G): H 8.148 8.148 7.993 0.155 RESID 114 (E): N 120.374 120.374 123.292 -2.918 RESID 114 (E): HA 4.266 4.266 4.093 0.173 RESID 114 (E): C 176.556 176.556 177.172 -0.616 RESID 114 (E): CA 56.773 56.773 57.330 -0.557 RESID 114 (E): CB 30.290 30.290 29.796 0.494 RESID 114 (E): H 8.092 8.092 8.661 -0.569 RESID 115 (K): N 121.383 121.383 120.266 1.117 RESID 115 (K): HA 4.335 4.335 4.156 0.179 RESID 115 (K): C 176.654 176.654 175.124 1.530 RESID 115 (K): CA 56.299 56.299 56.955 -0.656 RESID 115 (K): CB 32.839 32.839 32.544 0.295 RESID 115 (K): H 8.221 8.221 8.111 0.110 RESID 116 (L): N 123.146 123.146 120.208 2.938 RESID 116 (L): HA 4.421 4.421 4.855 -0.434 RESID 116 (L): C 177.677 177.677 174.988 2.689 RESID 116 (L): CA 55.320 55.320 54.707 0.613 RESID 116 (L): CB 42.309 42.309 43.740 -1.431 RESID 116 (L): H 8.265 8.265 8.063 0.202 RESID 117 (T): N 113.859 113.859 113.621 0.238 RESID 117 (T): HA 4.337 4.337 4.568 -0.231 RESID 117 (T): C 174.535 174.535 173.763 0.772 RESID 117 (T): CA 61.824 61.824 60.445 1.379 RESID 117 (T): CB 70.096 70.096 71.114 -1.018 RESID 117 (T): H 8.182 8.182 8.113 0.069 RESID 118 (D): N 122.049 122.049 119.371 2.678 RESID 118 (D): HA 4.533 4.533 4.694 -0.161 RESID 118 (D): C 176.728 176.728 178.345 -1.617 RESID 118 (D): CA 55.218 55.218 56.297 -1.079 RESID 118 (D): CB 40.852 40.852 41.052 -0.200 RESID 118 (D): H 8.367 8.367 8.536 -0.169 RESID 119 (A): N 123.432 123.432 120.645 2.787 RESID 119 (A): HA 4.219 4.219 4.290 -0.071 RESID 119 (A): C 178.486 178.486 178.051 0.435 RESID 119 (A): CA 53.433 53.433 53.474 -0.041 RESID 119 (A): CB 19.075 19.075 18.084 0.991 RESID 119 (A): H 8.206 8.206 7.909 0.297 RESID 120 (E): N 118.592 118.592 117.542 1.050 RESID 120 (E): HA 4.182 4.182 4.024 0.158 RESID 120 (E): C 177.133 177.133 177.778 -0.645 RESID 120 (E): CA 57.105 57.105 59.160 -2.055 RESID 120 (E): CB 30.052 30.052 29.559 0.493 RESID 120 (E): H 8.187 8.187 8.464 -0.277 RESID 121 (L): N 121.427 121.427 113.330 8.097 RESID 121 (L): HA 4.204 4.204 4.581 -0.377 RESID 121 (L): C 177.710 177.710 177.485 0.225 RESID 121 (L): CA 55.752 55.752 55.691 0.061 RESID 121 (L): CB 42.258 42.258 43.308 -1.050 RESID 121 (L): H 8.020 8.020 7.270 0.750 RESID 122 (E): N 119.850 119.850 119.853 -0.003 RESID 122 (E): HA 4.127 4.127 4.126 0.001 RESID 122 (E): C 176.518 176.518 175.869 0.649 RESID 122 (E): CA 57.014 57.014 57.445 -0.431 RESID 122 (E): CB 30.056 30.056 28.979 1.077 RESID 122 (E): H 8.118 8.118 7.787 0.331 RESID 123 (H): N 118.817 118.817 123.539 -4.722 RESID 123 (H): CA 56.259 56.259 55.608 0.651 RESID 123 (H): H 8.106 8.106 8.369 -0.263 N HA C CA CB H RESID 3 (N): ----- 0.247 -0.283 -0.354 -0.055 ----- RESID 4 (L): 0.454 0.078 0.818 -0.309 1.600 -0.265 RESID 5 (T): -1.895 -0.243 0.589 0.762 -0.068 0.644 RESID 6 (E): 0.622 0.031 0.915 0.182 0.012 0.120 RESID 7 (E): -0.482 0.163 0.005 0.980 -0.068 0.950 RESID 8 (Q): 1.740 0.462 1.253 0.479 1.330 0.463 RESID 9 (I): 0.520 0.115 -0.287 0.855 0.500 0.145 RESID 10 (A): 0.703 0.111 1.278 0.010 -0.055 0.178 RESID 11 (E): -0.598 0.212 0.969 0.306 0.397 0.087 RESID 12 (F): -0.613 0.241 0.927 3.463 1.093 0.132 RESID 13 (K): 5.838 -0.056 0.127 0.361 -0.382 0.194 RESID 14 (E): 0.356 -0.248 0.719 0.799 -0.223 -0.499 RESID 15 (A): -3.111 -0.079 -1.506 -0.032 0.576 -0.426 RESID 16 (F): 0.549 -0.561 0.606 0.452 0.773 0.050 RESID 17 (A): -3.525 0.066 -0.005 -0.223 0.053 -0.149 RESID 18 (L): -1.917 0.062 -0.188 -0.802 0.619 -0.724 RESID 19 (F): 0.755 -0.135 0.317 -0.601 1.808 -0.410 RESID 20 (D): -1.376 0.071 0.287 -3.190 -2.628 -0.461 RESID 21 (K): -1.615 -0.190 0.247 0.377 -0.410 -1.202 RESID 22 (D): -1.420 0.048 0.032 -0.705 -1.290 -0.162 RESID 23 (N): -2.725 -0.164 -0.137 0.916 0.301 -0.347 RESID 24 (N): 1.026 0.119 1.213 -0.859 -0.851 -0.221 RESID 25 (G): 6.262 ----- -0.245 0.281 ----- 2.380 RESID 26 (S): -3.106 -0.227 -1.503 0.568 1.030 0.033 RESID 27 (I): 1.293 0.551 -0.272 -0.807 -0.276 1.696 RESID 28 (S): 3.103 -0.599 -0.664 -0.086 0.802 0.946 RESID 29 (S): 1.632 -0.366 0.317 1.439 -0.609 0.544 RESID 30 (S): -1.625 -0.064 1.527 0.549 -0.913 0.604 RESID 31 (E): 2.498 0.036 0.647 0.517 -0.296 -0.454 RESID 32 (L): 0.873 0.009 0.378 0.198 -0.053 0.963 RESID 33 (A): 0.177 -0.165 0.006 0.731 0.516 1.189 RESID 34 (T): 0.100 -0.113 1.320 0.800 0.007 0.556 RESID 35 (V): 2.519 -0.022 1.248 1.376 -0.151 0.300 RESID 36 (M): -1.641 -0.109 0.137 1.239 0.739 0.879 RESID 37 (R): 1.420 0.582 2.444 0.185 0.900 0.626 RESID 38 (S): 4.740 0.115 -1.466 1.180 -0.322 0.439 RESID 39 (L): 0.185 0.275 -1.380 -2.757 -0.492 -0.585 RESID 40 (G): 2.485 ----- 0.937 0.216 ----- 0.149 RESID 41 (L): 1.227 -0.252 0.480 0.129 -0.994 0.164 RESID 42 (S): -0.181 -0.030 ----- -0.204 -0.120 0.381 RESID 43 (P): ----- 0.138 1.450 -0.422 -0.508 ----- RESID 44 (S): 2.833 0.040 -1.238 -0.033 0.302 0.857 RESID 45 (E): -1.161 -0.141 1.588 0.990 0.031 -0.021 RESID 46 (A): -0.686 -0.130 0.761 0.892 -0.377 0.837 RESID 47 (E): 0.900 -0.323 1.700 1.455 -0.537 -0.232 RESID 48 (V): -0.836 -0.300 -0.239 1.004 -0.180 -0.427 RESID 49 (N): 0.385 0.008 0.400 0.078 0.352 0.302 RESID 50 (D): 0.077 0.012 0.685 0.543 -0.631 0.348 RESID 51 (L): 2.109 -0.154 -0.430 1.228 -0.298 -0.161 RESID 52 (M): -0.193 -0.177 -0.359 0.373 -1.218 -0.102 RESID 53 (N): -3.276 0.092 0.564 -1.084 -0.474 0.132 RESID 54 (E): 0.004 0.138 -1.125 -0.647 0.271 -0.024 RESID 55 (I): 0.375 0.107 -0.086 -1.000 1.843 0.215 RESID 56 (D): -1.106 -0.165 -0.621 -0.403 -0.033 0.564 RESID 57 (V): 3.094 0.025 0.521 0.336 0.758 -0.276 RESID 58 (D): -1.626 -0.045 0.996 -0.163 -1.446 0.203 RESID 59 (G): -0.753 ----- 0.009 1.767 ----- -0.561 RESID 60 (N): -0.210 0.074 1.303 0.086 -1.880 -0.354 RESID 61 (H): 3.812 -0.400 -0.862 -0.945 0.714 1.739 RESID 62 (Q): -3.537 -0.547 -0.049 -0.715 -0.760 -1.447 RESID 63 (I): -1.670 0.442 0.343 1.368 1.959 0.634 RESID 64 (E): 0.930 0.323 0.496 2.691 -1.366 0.261 RESID 65 (F): 0.144 -0.376 0.584 1.997 -1.155 0.412 RESID 66 (S): -2.777 -0.470 1.352 -0.376 -1.458 0.700 RESID 67 (E): -0.350 0.124 -0.305 -1.671 -0.209 -1.489 RESID 68 (F): 3.779 -0.325 -1.816 -0.504 0.841 -0.683 RESID 69 (L): -0.705 -0.439 0.438 -0.257 0.011 1.056 RESID 70 (A): -1.086 -0.079 0.330 0.148 -0.068 -1.001 RESID 71 (L): 2.056 0.157 0.638 1.097 -0.357 0.074 RESID 72 (M): 0.946 -0.536 ----- 0.183 -1.486 -0.096 RESID 73 (S): ----- -0.214 -1.442 0.246 -0.582 -0.369 RESID 74 (R): 1.245 0.279 -0.696 -1.111 0.737 0.003 RESID 75 (Q): -1.440 ----- ----- ----- 0.948 0.103 RESID 77 (K): ----- 0.222 -0.086 -0.806 0.522 ----- RESID 78 (S): -2.386 0.601 0.921 -1.245 1.291 -0.133 RESID 79 (N): -3.713 0.051 1.632 1.097 -1.654 0.520 RESID 80 (D): -1.101 0.152 1.257 -0.440 1.462 -0.227 RESID 81 (S): -3.534 -0.060 2.042 1.118 -1.983 0.451 RESID 82 (E): -0.853 0.113 0.615 -0.553 -0.107 -0.260 RESID 83 (Q): -5.496 -0.031 -0.629 -0.617 -0.009 -0.512 RESID 84 (E): 2.321 -0.102 -0.488 -1.415 0.965 -0.072 RESID 85 (L): 2.866 0.055 ----- -0.237 1.728 0.354 RESID 86 (L): 0.118 0.152 ----- -1.765 0.010 0.421 RESID 87 (E): 1.493 -0.075 ----- 0.250 0.672 0.114 RESID 88 (A): -1.617 -0.236 0.319 0.415 -0.199 0.954 RESID 89 (F): -4.852 -0.541 1.054 2.272 -0.677 -0.166 RESID 90 (K): -1.539 -0.321 0.577 2.291 -1.012 -0.069 RESID 91 (V): -3.026 0.311 -1.295 -1.361 -0.181 -0.679 RESID 92 (F): 3.734 0.254 ----- -0.188 1.488 -0.283 RESID 93 (D): -3.332 0.128 1.242 -1.265 -2.387 -0.521 RESID 94 (K): 0.368 -0.160 0.339 0.464 -0.471 -0.652 RESID 95 (N): -3.532 0.110 0.324 -1.457 -2.261 0.377 RESID 96 (G): -1.346 ----- 0.466 1.825 ----- -0.707 RESID 97 (D): -4.897 -0.089 -0.261 -0.451 -1.884 -0.560 RESID 98 (G): 3.734 ----- -0.554 0.387 ----- 2.010 RESID 99 (L): 0.615 -0.076 2.463 -1.452 -0.465 -0.340 RESID 100 (I): 11.053 -0.484 0.652 1.995 -2.822 1.549 RESID 101 (S): 4.261 -0.071 -0.661 -0.797 0.148 1.001 RESID 102 (A): 0.223 -0.909 0.538 0.127 -1.289 -0.318 RESID 103 (A): -1.398 -0.126 1.485 0.363 0.029 -0.280 RESID 104 (E): 2.494 -0.302 0.219 1.746 -0.916 -0.521 RESID 105 (L): -2.676 -0.470 0.399 1.533 1.010 -0.418 RESID 106 (K): -3.611 -0.447 0.487 1.007 0.176 0.539 RESID 107 (H): -0.180 -0.078 0.651 0.621 0.960 0.687 RESID 108 (V): -1.321 -0.018 0.518 -0.082 0.463 0.681 RESID 109 (L): 1.834 0.075 1.400 0.409 0.419 0.092 RESID 110 (T): -0.490 -0.046 0.829 1.517 0.225 0.180 RESID 111 (S): -1.273 0.077 -0.213 -1.382 -0.395 -0.217 RESID 112 (I): 5.795 0.347 2.293 0.206 3.074 -0.261 RESID 113 (G): 2.903 ----- 0.015 0.742 ----- 0.155 RESID 114 (E): -2.918 0.173 -0.616 -0.557 0.494 -0.569 RESID 115 (K): 1.117 0.179 1.530 -0.656 0.295 0.110 RESID 116 (L): 2.938 -0.434 2.689 0.613 -1.431 0.202 RESID 117 (T): 0.238 -0.231 0.772 1.379 -1.018 0.069 RESID 118 (D): 2.678 -0.161 -1.617 -1.079 -0.200 -0.169 RESID 119 (A): 2.787 -0.071 0.435 -0.041 0.991 0.297 RESID 120 (E): 1.050 0.158 -0.645 -2.055 0.493 -0.277 RESID 121 (L): 8.097 -0.377 0.225 0.061 -1.050 0.750 RESID 122 (E): -0.003 0.001 0.649 -0.431 1.077 0.331 RESID 123 (H): -4.722 ----- ----- 0.651 ----- -0.263 DATA CS_STAT_INFO N RMS: 2.688 ppm Count: 116 Average Difference: -0.167 +/- 2.695 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 125 Average Difference: 0.029 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 112 Average Difference: -0.345 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 120 Average Difference: -0.160 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 114 Average Difference: 0.065 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 117 Average Difference: -0.115 +/- 0.639 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.617 -0.110 RESID 2 (S): CA 58.342 58.342 57.938 0.404 RESID 2 (S): CB 63.883 63.883 63.692 0.191 RESID 3 (N): HA 4.764 4.764 4.942 -0.178 RESID 3 (N): C 174.784 174.784 175.073 -0.289 RESID 3 (N): CA 53.125 53.125 52.704 0.421 RESID 3 (N): CB 38.893 38.893 39.742 -0.849 RESID 4 (L): N 121.466 121.466 121.757 -0.291 RESID 4 (L): HA 4.700 4.700 4.560 0.140 RESID 4 (L): C 177.665 177.665 176.495 1.170 RESID 4 (L): CA 54.512 54.512 55.346 -0.834 RESID 4 (L): CB 43.639 43.639 42.599 1.040 RESID 4 (L): H 8.097 8.097 8.544 -0.447 RESID 5 (T): N 112.990 112.990 114.749 -1.759 RESID 5 (T): HA 4.481 4.481 4.593 -0.112 RESID 5 (T): C 175.474 175.474 175.169 0.305 RESID 5 (T): CA 60.528 60.528 59.717 0.812 RESID 5 (T): CB 71.244 71.244 71.552 -0.308 RESID 5 (T): H 8.778 8.778 7.811 0.967 RESID 6 (E): N 120.343 120.343 121.300 -0.957 RESID 6 (E): HA 4.002 4.002 3.878 0.124 RESID 6 (E): C 179.568 179.568 178.343 1.225 RESID 6 (E): CA 60.176 60.176 60.448 -0.272 RESID 6 (E): CB 29.225 29.225 29.074 0.151 RESID 6 (E): H 9.078 9.078 8.910 0.168 RESID 7 (E): N 119.544 119.544 119.730 -0.186 RESID 7 (E): HA 4.111 4.111 3.908 0.203 RESID 7 (E): C 179.170 179.170 179.149 0.021 RESID 7 (E): CA 60.037 60.037 59.191 0.845 RESID 7 (E): CB 29.117 29.117 28.985 0.132 RESID 7 (E): H 8.820 8.820 8.324 0.496 RESID 8 (Q): N 119.824 119.824 117.789 2.035 RESID 8 (Q): HA 4.164 4.164 3.685 0.479 RESID 8 (Q): C 179.652 179.652 177.931 1.721 RESID 8 (Q): CA 58.752 58.752 58.241 0.511 RESID 8 (Q): CB 29.739 29.739 28.355 1.384 RESID 8 (Q): H 7.812 7.812 7.244 0.568 RESID 9 (I): N 120.978 120.978 119.821 1.157 RESID 9 (I): HA 3.852 3.852 3.513 0.339 RESID 9 (I): C 177.899 177.899 178.937 -1.038 RESID 9 (I): CA 66.576 66.576 65.002 1.574 RESID 9 (I): CB 37.989 37.989 37.521 0.468 RESID 9 (I): H 8.634 8.634 8.304 0.330 RESID 10 (A): N 121.528 121.528 121.288 0.240 RESID 10 (A): HA 4.106 4.106 4.082 0.024 RESID 10 (A): C 180.886 180.886 178.921 1.965 RESID 10 (A): CA 55.418 55.418 55.022 0.396 RESID 10 (A): CB 17.775 17.775 17.876 -0.101 RESID 10 (A): H 8.142 8.142 8.183 -0.041 RESID 11 (E): N 118.807 118.807 119.554 -0.747 RESID 11 (E): HA 4.214 4.214 4.055 0.159 RESID 11 (E): C 180.292 180.292 179.146 1.146 RESID 11 (E): CA 59.364 59.364 59.297 0.067 RESID 11 (E): CB 29.788 29.788 29.556 0.232 RESID 11 (E): H 7.810 7.810 7.674 0.136 RESID 12 (F): N 118.671 118.671 118.562 0.109 RESID 12 (F): HA 4.647 4.647 4.389 0.258 RESID 12 (F): C 179.032 179.032 178.087 0.945 RESID 12 (F): CA 63.160 63.160 59.256 3.904 RESID 12 (F): CB 39.015 39.015 37.599 1.417 RESID 12 (F): H 8.432 8.432 8.272 0.160 RESID 13 (K): N 123.536 123.536 119.238 4.298 RESID 13 (K): HA 3.840 3.840 4.004 -0.164 RESID 13 (K): C 179.114 179.114 178.865 0.249 RESID 13 (K): CA 60.088 60.088 60.932 -0.844 RESID 13 (K): CB 31.652 31.652 31.977 -0.325 RESID 13 (K): H 8.981 8.981 8.040 0.941 RESID 14 (E): N 119.691 119.691 118.570 1.121 RESID 14 (E): HA 4.097 4.097 4.166 -0.069 RESID 14 (E): C 179.285 179.285 178.959 0.326 RESID 14 (E): CA 59.245 59.245 59.133 0.112 RESID 14 (E): CB 29.641 29.641 29.393 0.248 RESID 14 (E): H 7.737 7.737 8.089 -0.352 RESID 15 (A): N 120.127 120.127 122.563 -2.436 RESID 15 (A): HA 4.167 4.167 4.230 -0.063 RESID 15 (A): C 178.607 178.607 179.797 -1.190 RESID 15 (A): CA 55.059 55.059 55.182 -0.123 RESID 15 (A): CB 19.131 19.131 18.602 0.529 RESID 15 (A): H 7.747 7.747 8.091 -0.344 RESID 16 (F): N 119.058 119.058 119.170 -0.112 RESID 16 (F): HA 3.307 3.307 3.964 -0.657 RESID 16 (F): C 177.236 177.236 177.168 0.068 RESID 16 (F): CA 61.705 61.705 61.345 0.360 RESID 16 (F): CB 39.752 39.752 39.280 0.472 RESID 16 (F): H 8.908 8.908 8.577 0.331 RESID 17 (A): N 119.352 119.352 123.027 -3.675 RESID 17 (A): HA 4.123 4.123 4.347 -0.224 RESID 17 (A): C 178.680 178.680 179.439 -0.759 RESID 17 (A): CA 54.539 54.539 54.898 -0.359 RESID 17 (A): CB 18.215 18.215 18.469 -0.254 RESID 17 (A): H 7.877 7.877 7.896 -0.019 RESID 18 (L): N 115.281 115.281 117.255 -1.974 RESID 18 (L): HA 4.055 4.055 3.983 0.072 RESID 18 (L): C 178.393 178.393 178.793 -0.400 RESID 18 (L): CA 56.642 56.642 57.912 -1.270 RESID 18 (L): CB 41.743 41.743 41.541 0.202 RESID 18 (L): H 7.369 7.369 8.526 -1.157 RESID 19 (F): N 115.719 115.719 114.284 1.435 RESID 19 (F): HA 4.209 4.209 4.504 -0.295 RESID 19 (F): C 176.704 176.704 176.044 0.660 RESID 19 (F): CA 59.233 59.233 59.268 -0.035 RESID 19 (F): CB 41.670 41.670 40.733 0.937 RESID 19 (F): H 7.468 7.468 8.098 -0.630 RESID 20 (D): N 117.209 117.209 119.115 -1.906 RESID 20 (D): HA 4.461 4.461 4.805 -0.344 RESID 20 (D): C 176.557 176.557 176.679 -0.122 RESID 20 (D): CA 52.245 52.245 52.831 -0.586 RESID 20 (D): CB 39.147 39.147 41.277 -2.130 RESID 20 (D): H 7.488 7.488 8.268 -0.780 RESID 21 (K): N 124.086 124.086 126.239 -2.153 RESID 21 (K): HA 3.998 3.998 4.156 -0.158 RESID 21 (K): C 177.844 177.844 177.636 0.208 RESID 21 (K): CA 58.308 58.308 58.808 -0.500 RESID 21 (K): CB 32.452 32.452 32.310 0.142 RESID 21 (K): H 7.376 7.376 8.593 -1.217 RESID 22 (D): N 114.097 114.097 116.586 -2.489 RESID 22 (D): HA 4.604 4.604 4.474 0.130 RESID 22 (D): C 176.349 176.349 176.388 -0.039 RESID 22 (D): CA 52.703 52.703 54.104 -1.401 RESID 22 (D): CB 39.355 39.355 39.890 -0.535 RESID 22 (D): H 8.113 8.113 8.379 -0.266 RESID 23 (N): N 115.562 115.562 115.678 -0.116 RESID 23 (N): HA 4.395 4.395 4.648 -0.253 RESID 23 (N): C 174.864 174.864 174.948 -0.084 RESID 23 (N): CA 54.400 54.400 53.779 0.621 RESID 23 (N): CB 37.924 37.924 37.408 0.516 RESID 23 (N): H 8.048 8.048 8.389 -0.341 RESID 24 (N): N 117.615 117.615 115.760 1.855 RESID 24 (N): HA 4.835 4.835 4.519 0.316 RESID 24 (N): C 177.445 177.445 175.794 1.651 RESID 24 (N): CA 52.415 52.415 54.859 -2.444 RESID 24 (N): CB 38.481 38.481 38.877 -0.396 RESID 24 (N): H 8.517 8.517 8.167 0.350 RESID 25 (G): N 114.308 114.308 106.167 8.141 RESID 25 (G): C 173.105 173.105 173.189 -0.084 RESID 25 (G): CA 45.480 45.480 44.906 0.574 RESID 25 (G): H 10.729 10.729 8.159 2.570 RESID 26 (S): N 113.267 113.267 114.692 -1.425 RESID 26 (S): HA 5.330 5.330 5.771 -0.441 RESID 26 (S): C 172.610 172.610 173.219 -0.609 RESID 26 (S): CA 57.375 57.375 56.652 0.723 RESID 26 (S): CB 66.504 66.504 67.627 -1.123 RESID 26 (S): H 7.773 7.773 7.627 0.146 RESID 27 (I): N 127.124 127.124 121.326 5.798 RESID 27 (I): HA 4.888 4.888 4.713 0.175 RESID 27 (I): C 175.876 175.876 174.800 1.076 RESID 27 (I): CA 60.036 60.036 60.121 -0.085 RESID 27 (I): CB 38.896 38.896 42.120 -3.224 RESID 27 (I): H 9.848 9.848 8.287 1.561 RESID 28 (S): N 124.825 124.825 120.407 4.418 RESID 28 (S): HA 4.771 4.771 5.077 -0.306 RESID 28 (S): C 175.395 175.395 175.545 -0.150 RESID 28 (S): CA 56.680 56.680 55.188 1.492 RESID 28 (S): CB 66.154 66.154 65.670 0.484 RESID 28 (S): H 9.347 9.347 8.517 0.830 RESID 29 (S): N 116.882 116.882 122.076 -5.194 RESID 29 (S): HA 4.144 4.144 4.201 -0.057 RESID 29 (S): C 176.516 176.516 176.484 0.032 RESID 29 (S): CA 62.634 62.634 61.155 1.479 RESID 29 (S): CB 62.227 62.227 62.980 -0.752 RESID 29 (S): H 9.604 9.604 9.195 0.409 RESID 30 (S): N 116.141 116.141 117.728 -1.587 RESID 30 (S): HA 4.327 4.327 4.149 0.178 RESID 30 (S): C 177.965 177.965 176.600 1.365 RESID 30 (S): CA 61.341 61.341 61.716 -0.375 RESID 30 (S): CB 62.429 62.429 63.029 -0.600 RESID 30 (S): H 8.184 8.184 7.961 0.223 RESID 31 (E): N 124.933 124.933 123.353 1.580 RESID 31 (E): HA 4.091 4.091 4.100 -0.009 RESID 31 (E): C 179.355 179.355 178.817 0.538 RESID 31 (E): CA 59.442 59.442 59.048 0.394 RESID 31 (E): CB 29.335 29.335 29.266 0.069 RESID 31 (E): H 7.973 7.973 8.204 -0.231 RESID 32 (L): N 120.778 120.778 120.728 0.050 RESID 32 (L): HA 4.167 4.167 4.328 -0.161 RESID 32 (L): C 178.364 178.364 178.684 -0.320 RESID 32 (L): CA 58.347 58.347 57.586 0.761 RESID 32 (L): CB 42.111 42.111 42.130 -0.019 RESID 32 (L): H 8.616 8.616 8.476 0.140 RESID 33 (A): N 120.423 120.423 121.661 -1.238 RESID 33 (A): HA 3.876 3.876 3.966 -0.090 RESID 33 (A): C 179.394 179.394 179.227 0.167 RESID 33 (A): CA 55.788 55.788 55.170 0.618 RESID 33 (A): CB 18.518 18.518 18.044 0.474 RESID 33 (A): H 8.688 8.688 8.385 0.303 RESID 34 (T): N 114.299 114.299 114.991 -0.692 RESID 34 (T): HA 3.902 3.902 3.962 -0.060 RESID 34 (T): C 177.161 177.161 176.548 0.613 RESID 34 (T): CA 67.173 67.173 66.775 0.398 RESID 34 (T): CB 68.712 68.712 68.823 -0.111 RESID 34 (T): H 8.219 8.219 8.076 0.143 RESID 35 (V): N 122.638 122.638 120.147 2.491 RESID 35 (V): HA 3.584 3.584 3.656 -0.072 RESID 35 (V): C 178.403 178.403 177.172 1.231 RESID 35 (V): CA 66.884 66.884 65.980 0.904 RESID 35 (V): CB 31.361 31.361 31.401 -0.040 RESID 35 (V): H 7.791 7.791 8.078 -0.287 RESID 36 (M): N 117.307 117.307 119.019 -1.712 RESID 36 (M): HA 3.906 3.906 4.141 -0.235 RESID 36 (M): C 178.456 178.456 178.312 0.144 RESID 36 (M): CA 59.787 59.787 57.158 2.629 RESID 36 (M): CB 32.548 32.548 31.208 1.340 RESID 36 (M): H 8.308 8.308 7.564 0.744 RESID 37 (R): N 118.384 118.384 118.094 0.290 RESID 37 (R): HA 4.757 4.757 4.320 0.437 RESID 37 (R): C 181.371 181.371 178.660 2.711 RESID 37 (R): CA 58.887 58.887 58.739 0.148 RESID 37 (R): CB 30.098 30.098 29.138 0.960 RESID 37 (R): H 8.634 8.634 8.596 0.038 RESID 38 (S): N 118.916 118.916 113.017 5.899 RESID 38 (S): HA 4.339 4.339 4.265 0.074 RESID 38 (S): C 174.705 174.705 176.127 -1.422 RESID 38 (S): CA 61.793 61.793 59.575 2.218 RESID 38 (S): CB 62.713 62.713 63.246 -0.533 RESID 38 (S): H 8.226 8.226 7.687 0.539 RESID 39 (L): N 119.948 119.948 120.048 -0.100 RESID 39 (L): HA 4.296 4.296 3.993 0.303 RESID 39 (L): C 176.723 176.723 178.104 -1.381 RESID 39 (L): CA 54.560 54.560 57.004 -2.444 RESID 39 (L): CB 41.989 41.989 42.403 -0.414 RESID 39 (L): H 7.331 7.331 7.951 -0.620 RESID 40 (G): N 105.997 105.997 104.344 1.653 RESID 40 (G): C 174.405 174.405 173.880 0.525 RESID 40 (G): CA 45.188 45.188 44.825 0.363 RESID 40 (G): H 7.889 7.889 7.830 0.059 RESID 41 (L): N 120.071 120.071 116.760 3.311 RESID 41 (L): HA 4.486 4.486 4.651 -0.165 RESID 41 (L): C 175.829 175.829 175.731 0.098 RESID 41 (L): CA 54.187 54.187 53.954 0.233 RESID 41 (L): CB 42.573 42.573 43.449 -0.876 RESID 41 (L): H 7.592 7.592 7.394 0.198 RESID 42 (S): N 112.869 112.869 115.311 -2.442 RESID 42 (S): HA 4.797 4.797 4.763 0.033 RESID 42 (S): CA 54.960 54.960 54.759 0.201 RESID 42 (S): CB 63.177 63.177 63.990 -0.813 RESID 42 (S): H 8.761 8.761 8.522 0.239 RESID 43 (P): HA 4.708 4.708 4.546 0.162 RESID 43 (P): C 177.533 177.533 175.704 1.829 RESID 43 (P): CA 62.175 62.175 62.405 -0.230 RESID 43 (P): CB 31.874 31.874 32.384 -0.510 RESID 44 (S): N 119.089 119.089 118.546 0.543 RESID 44 (S): HA 4.574 4.574 4.591 -0.017 RESID 44 (S): C 174.803 174.803 175.649 -0.846 RESID 44 (S): CA 56.786 56.786 57.313 -0.527 RESID 44 (S): CB 65.387 65.387 65.319 0.068 RESID 44 (S): H 9.014 9.014 8.243 0.771 RESID 45 (E): N 121.343 121.343 126.426 -5.083 RESID 45 (E): HA 3.944 3.944 3.865 0.079 RESID 45 (E): C 178.978 178.978 177.919 1.059 RESID 45 (E): CA 60.106 60.106 59.928 0.178 RESID 45 (E): CB 29.303 29.303 29.679 -0.376 RESID 45 (E): H 8.925 8.925 9.136 -0.211 RESID 46 (A): N 120.822 120.822 121.374 -0.552 RESID 46 (A): HA 4.146 4.146 4.232 -0.086 RESID 46 (A): C 179.782 179.782 179.765 0.017 RESID 46 (A): CA 55.086 55.086 54.756 0.330 RESID 46 (A): CB 18.256 18.256 18.003 0.253 RESID 46 (A): H 8.339 8.339 8.272 0.067 RESID 47 (E): N 118.432 118.432 118.940 -0.508 RESID 47 (E): HA 4.074 4.074 4.091 -0.017 RESID 47 (E): C 180.222 180.222 179.105 1.117 RESID 47 (E): CA 59.209 59.209 58.951 0.258 RESID 47 (E): CB 29.885 29.885 29.148 0.737 RESID 47 (E): H 7.759 7.759 7.653 0.106 RESID 48 (V): N 120.023 120.023 119.896 0.127 RESID 48 (V): HA 3.498 3.498 3.689 -0.191 RESID 48 (V): C 177.380 177.380 177.886 -0.506 RESID 48 (V): CA 67.258 67.258 66.212 1.046 RESID 48 (V): CB 31.361 31.361 31.354 0.007 RESID 48 (V): H 8.174 8.174 8.679 -0.505 RESID 49 (N): N 118.475 118.475 118.407 0.068 RESID 49 (N): HA 4.405 4.405 4.376 0.029 RESID 49 (N): C 177.352 177.352 177.195 0.157 RESID 49 (N): CA 56.710 56.710 56.496 0.214 RESID 49 (N): CB 38.270 38.270 37.703 0.567 RESID 49 (N): H 8.208 8.208 8.096 0.112 RESID 50 (D): N 120.147 120.147 120.529 -0.382 RESID 50 (D): HA 4.482 4.482 4.422 0.060 RESID 50 (D): C 178.973 178.973 178.232 0.741 RESID 50 (D): CA 57.440 57.440 56.994 0.446 RESID 50 (D): CB 40.180 40.180 40.608 -0.429 RESID 50 (D): H 8.400 8.400 7.682 0.718 RESID 51 (L): N 121.706 121.706 119.622 2.084 RESID 51 (L): HA 4.108 4.108 4.212 -0.104 RESID 51 (L): C 178.796 178.796 179.229 -0.433 RESID 51 (L): CA 58.132 58.132 57.176 0.956 RESID 51 (L): CB 41.890 41.890 42.108 -0.218 RESID 51 (L): H 7.830 7.830 8.178 -0.348 RESID 52 (M): N 117.267 117.267 117.221 0.046 RESID 52 (M): HA 4.145 4.145 4.262 -0.117 RESID 52 (M): C 178.260 178.260 178.955 -0.695 RESID 52 (M): CA 57.418 57.418 56.877 0.541 RESID 52 (M): CB 30.089 30.089 31.031 -0.942 RESID 52 (M): H 8.601 8.601 8.672 -0.071 RESID 53 (N): N 115.368 115.368 118.744 -3.376 RESID 53 (N): HA 4.573 4.573 4.529 0.044 RESID 53 (N): C 176.890 176.890 176.804 0.086 RESID 53 (N): CA 55.332 55.332 55.872 -0.540 RESID 53 (N): CB 38.154 38.154 38.472 -0.318 RESID 53 (N): H 8.239 8.239 8.242 -0.003 RESID 54 (E): N 117.437 117.437 118.681 -1.244 RESID 54 (E): HA 4.250 4.250 4.125 0.124 RESID 54 (E): C 177.019 177.019 178.553 -1.534 RESID 54 (E): CA 57.687 57.687 58.493 -0.806 RESID 54 (E): CB 30.093 30.093 29.792 0.301 RESID 54 (E): H 7.625 7.625 7.619 0.006 RESID 55 (I): N 117.098 117.098 117.395 -0.297 RESID 55 (I): HA 3.901 3.901 3.774 0.127 RESID 55 (I): C 176.027 176.027 176.161 -0.134 RESID 55 (I): CA 62.637 62.637 63.762 -1.125 RESID 55 (I): CB 40.036 40.036 38.058 1.978 RESID 55 (I): H 7.496 7.496 7.451 0.045 RESID 56 (D): N 118.367 118.367 119.764 -1.397 RESID 56 (D): HA 4.417 4.417 4.688 -0.271 RESID 56 (D): C 175.761 175.761 176.165 -0.404 RESID 56 (D): CA 54.407 54.407 54.844 -0.437 RESID 56 (D): CB 41.233 41.233 41.350 -0.117 RESID 56 (D): H 8.329 8.329 7.579 0.750 RESID 57 (V): N 126.262 126.262 123.261 3.001 RESID 57 (V): HA 4.006 4.006 4.007 -0.001 RESID 57 (V): C 177.253 177.253 176.501 0.752 RESID 57 (V): CA 64.225 64.225 63.989 0.236 RESID 57 (V): CB 33.186 33.186 32.492 0.694 RESID 57 (V): H 8.116 8.116 8.289 -0.173 RESID 58 (D): N 116.896 116.896 118.154 -1.258 RESID 58 (D): HA 4.572 4.572 4.640 -0.068 RESID 58 (D): C 177.670 177.670 176.892 0.778 RESID 58 (D): CA 53.805 53.805 53.758 0.047 RESID 58 (D): CB 39.993 39.993 41.281 -1.288 RESID 58 (D): H 8.356 8.356 8.164 0.192 RESID 59 (G): N 107.989 107.989 108.684 -0.695 RESID 59 (G): C 174.661 174.661 175.122 -0.461 RESID 59 (G): CA 47.079 47.079 45.173 1.906 RESID 59 (G): H 7.622 7.622 8.377 -0.755 RESID 60 (N): N 118.703 118.703 118.518 0.185 RESID 60 (N): HA 4.542 4.542 4.415 0.127 RESID 60 (N): C 175.787 175.787 174.179 1.608 RESID 60 (N): CA 52.283 52.283 52.125 0.158 RESID 60 (N): CB 37.184 37.184 38.216 -1.032 RESID 60 (N): H 8.096 8.096 8.699 -0.603 RESID 61 (H): N 117.475 117.475 112.153 5.322 RESID 61 (H): HA 3.868 3.868 4.293 -0.425 RESID 61 (H): C 172.407 172.407 173.296 -0.889 RESID 61 (H): CA 56.428 56.428 56.879 -0.451 RESID 61 (H): CB 26.973 26.973 25.893 1.080 RESID 61 (H): H 9.998 9.998 8.626 1.372 RESID 62 (Q): N 112.629 112.629 115.914 -3.285 RESID 62 (Q): HA 4.809 4.809 4.983 -0.174 RESID 62 (Q): C 174.654 174.654 174.614 0.040 RESID 62 (Q): CA 53.808 53.808 54.821 -1.013 RESID 62 (Q): CB 32.125 32.125 32.690 -0.564 RESID 62 (Q): H 7.541 7.541 8.148 -0.607 RESID 63 (I): N 123.800 123.800 125.104 -1.304 RESID 63 (I): HA 5.046 5.046 4.302 0.744 RESID 63 (I): C 176.626 176.626 175.394 1.232 RESID 63 (I): CA 59.893 59.893 58.377 1.516 RESID 63 (I): CB 39.180 39.180 37.559 1.621 RESID 63 (I): H 9.312 9.312 8.667 0.645 RESID 64 (E): N 128.941 128.941 127.487 1.454 RESID 64 (E): HA 4.976 4.976 4.507 0.469 RESID 64 (E): C 178.001 178.001 177.736 0.265 RESID 64 (E): CA 57.720 57.720 55.754 1.966 RESID 64 (E): CB 31.228 31.228 31.822 -0.594 RESID 64 (E): H 8.846 8.846 7.955 0.891 RESID 65 (F): N 124.119 124.119 123.188 0.931 RESID 65 (F): HA 3.526 3.526 4.285 -0.759 RESID 65 (F): C 176.981 176.981 177.129 -0.148 RESID 65 (F): CA 62.264 62.264 61.482 0.782 RESID 65 (F): CB 37.824 37.824 39.315 -1.491 RESID 65 (F): H 9.488 9.488 9.307 0.181 RESID 66 (S): N 112.445 112.445 114.929 -2.484 RESID 66 (S): HA 3.667 3.667 4.329 -0.662 RESID 66 (S): C 177.385 177.385 176.347 1.038 RESID 66 (S): CA 61.503 61.503 61.519 -0.016 RESID 66 (S): CB 61.285 61.285 62.410 -1.125 RESID 66 (S): H 8.972 8.972 8.421 0.551 RESID 67 (E): N 122.775 122.775 122.133 0.642 RESID 67 (E): HA 4.120 4.120 3.960 0.160 RESID 67 (E): C 178.567 178.567 178.935 -0.368 RESID 67 (E): CA 57.843 57.843 59.550 -1.707 RESID 67 (E): CB 29.249 29.249 29.220 0.029 RESID 67 (E): H 6.799 6.799 8.617 -1.818 RESID 68 (F): N 123.231 123.231 119.578 3.653 RESID 68 (F): HA 3.831 3.831 4.108 -0.277 RESID 68 (F): C 175.936 175.936 177.339 -1.403 RESID 68 (F): CA 61.116 61.116 61.162 -0.046 RESID 68 (F): CB 40.215 40.215 39.322 0.893 RESID 68 (F): H 8.176 8.176 8.747 -0.571 RESID 69 (L): N 118.554 118.554 119.544 -0.990 RESID 69 (L): HA 3.166 3.166 3.535 -0.369 RESID 69 (L): C 179.074 179.074 178.785 0.289 RESID 69 (L): CA 57.132 57.132 56.969 0.163 RESID 69 (L): CB 41.266 41.266 41.296 -0.030 RESID 69 (L): H 8.626 8.626 7.387 1.239 RESID 70 (A): N 120.878 120.878 122.560 -1.682 RESID 70 (A): HA 3.885 3.885 4.018 -0.133 RESID 70 (A): C 179.914 179.914 179.667 0.247 RESID 70 (A): CA 54.970 54.970 54.512 0.458 RESID 70 (A): CB 17.777 17.777 18.167 -0.390 RESID 70 (A): H 7.322 7.322 8.179 -0.857 RESID 71 (L): N 118.871 118.871 115.833 3.038 RESID 71 (L): HA 3.928 3.928 3.620 0.308 RESID 71 (L): C 178.009 178.009 177.241 0.768 RESID 71 (L): CA 57.744 57.744 56.253 1.491 RESID 71 (L): CB 41.412 41.412 41.062 0.350 RESID 71 (L): H 7.219 7.219 7.065 0.154 RESID 72 (M): N 113.480 113.480 111.344 2.136 RESID 72 (M): HA 4.165 4.165 4.365 -0.200 RESID 72 (M): CA 55.413 55.413 56.366 -0.953 RESID 72 (M): CB 31.199 31.199 33.838 -2.639 RESID 72 (M): H 7.486 7.486 7.354 0.132 RESID 73 (S): HA 4.337 4.337 4.652 -0.315 RESID 73 (S): C 174.241 174.241 175.728 -1.487 RESID 73 (S): CA 59.132 59.132 57.217 1.915 RESID 73 (S): CB 63.649 63.649 64.163 -0.514 RESID 73 (S): H 7.699 7.699 7.865 -0.166 RESID 74 (R): N 121.213 121.213 122.650 -1.437 RESID 74 (R): HA 4.211 4.211 3.944 0.267 RESID 74 (R): C 175.638 175.638 177.659 -2.021 RESID 74 (R): CA 56.850 56.850 59.654 -2.804 RESID 74 (R): CB 30.672 30.672 30.132 0.540 RESID 74 (R): H 7.400 7.400 7.766 -0.366 RESID 75 (Q): N 118.914 118.914 115.859 3.055 RESID 75 (Q): CB 29.315 29.315 28.174 1.141 RESID 75 (Q): H 8.090 8.090 8.238 -0.148 RESID 77 (K): HA 4.387 4.387 4.179 0.208 RESID 77 (K): C 176.410 176.410 176.957 -0.547 RESID 77 (K): CA 56.042 56.042 56.249 -0.207 RESID 77 (K): CB 33.157 33.157 33.713 -0.556 RESID 78 (S): N 116.257 116.257 113.703 2.554 RESID 78 (S): HA 4.422 4.422 4.087 0.335 RESID 78 (S): C 174.436 174.436 174.272 0.164 RESID 78 (S): CA 58.366 58.366 60.749 -2.383 RESID 78 (S): CB 63.855 63.855 63.144 0.711 RESID 78 (S): H 8.332 8.332 8.538 -0.206 RESID 79 (N): N 120.267 120.267 117.677 2.590 RESID 79 (N): HA 4.727 4.727 4.729 -0.002 RESID 79 (N): C 174.966 174.966 174.403 0.563 RESID 79 (N): CA 53.467 53.467 52.678 0.788 RESID 79 (N): CB 38.869 38.869 39.027 -0.158 RESID 79 (N): H 8.548 8.548 7.721 0.827 RESID 80 (D): N 119.659 119.659 128.620 -8.961 RESID 80 (D): HA 4.617 4.617 4.685 -0.068 RESID 80 (D): C 176.412 176.412 175.254 1.158 RESID 80 (D): CA 54.710 54.710 54.421 0.289 RESID 80 (D): CB 41.223 41.223 39.862 1.361 RESID 80 (D): H 8.325 8.325 8.717 -0.392 RESID 81 (S): N 115.425 115.425 114.291 1.134 RESID 81 (S): HA 4.414 4.414 4.529 -0.115 RESID 81 (S): C 174.733 174.733 172.773 1.960 RESID 81 (S): CA 59.183 59.183 57.989 1.194 RESID 81 (S): CB 63.784 63.784 65.737 -1.952 RESID 81 (S): H 8.256 8.256 8.029 0.227 RESID 82 (E): N 121.456 121.456 120.655 0.801 RESID 82 (E): HA 4.323 4.323 4.182 0.141 RESID 82 (E): C 176.385 176.385 175.624 0.761 RESID 82 (E): CA 56.728 56.728 56.941 -0.214 RESID 82 (E): CB 29.872 29.872 30.622 -0.750 RESID 82 (E): H 8.375 8.375 8.638 -0.263 RESID 83 (Q): N 120.069 120.069 119.214 0.855 RESID 83 (Q): HA 4.305 4.305 4.517 -0.212 RESID 83 (Q): C 176.054 176.054 176.488 -0.434 RESID 83 (Q): CA 56.147 56.147 55.182 0.965 RESID 83 (Q): CB 29.303 29.303 31.569 -2.266 RESID 83 (Q): H 8.233 8.233 8.488 -0.255 RESID 84 (E): N 122.390 122.390 119.691 2.699 RESID 84 (E): HA 4.291 4.291 4.527 -0.236 RESID 84 (E): C 177.528 177.528 176.842 0.686 RESID 84 (E): CA 57.198 57.198 58.495 -1.298 RESID 84 (E): CB 30.113 30.113 29.387 0.726 RESID 84 (E): H 8.567 8.567 8.714 -0.147 RESID 85 (L): N 122.788 122.788 120.447 2.341 RESID 85 (L): HA 4.195 4.195 4.336 -0.141 RESID 85 (L): CA 56.517 56.517 56.619 -0.102 RESID 85 (L): CB 42.416 42.416 41.314 1.102 RESID 85 (L): H 8.434 8.434 7.518 0.916 RESID 86 (L): N 119.558 119.558 121.222 -1.664 RESID 86 (L): HA 4.157 4.157 4.012 0.145 RESID 86 (L): CA 56.119 56.119 58.222 -2.103 RESID 86 (L): CB 41.558 41.558 41.120 0.438 RESID 86 (L): H 8.037 8.037 8.265 -0.228 RESID 87 (E): N 121.323 121.323 116.458 4.865 RESID 87 (E): HA 3.923 3.923 3.951 -0.028 RESID 87 (E): CA 59.547 59.547 59.339 0.208 RESID 87 (E): CB 29.343 29.343 29.224 0.119 RESID 87 (E): H 8.192 8.192 7.764 0.428 RESID 88 (A): N 119.942 119.942 120.569 -0.627 RESID 88 (A): HA 4.076 4.076 4.417 -0.341 RESID 88 (A): C 178.281 178.281 178.956 -0.675 RESID 88 (A): CA 54.481 54.481 53.858 0.623 RESID 88 (A): CB 18.810 18.810 19.114 -0.304 RESID 88 (A): H 8.363 8.363 7.441 0.922 RESID 89 (F): N 111.807 111.807 120.204 -8.397 RESID 89 (F): HA 4.489 4.489 4.531 -0.042 RESID 89 (F): C 176.632 176.632 176.502 0.130 RESID 89 (F): CA 58.478 58.478 59.063 -0.585 RESID 89 (F): CB 38.642 38.642 39.338 -0.696 RESID 89 (F): H 7.855 7.855 8.514 -0.659 RESID 90 (K): N 120.375 120.375 121.848 -1.473 RESID 90 (K): HA 3.998 3.998 4.150 -0.152 RESID 90 (K): C 178.490 178.490 177.881 0.609 RESID 90 (K): CA 59.994 59.994 58.921 1.073 RESID 90 (K): CB 31.914 31.914 31.771 0.143 RESID 90 (K): H 7.957 7.957 8.275 -0.318 RESID 91 (V): N 116.643 116.643 121.084 -4.441 RESID 91 (V): HA 3.874 3.874 3.678 0.196 RESID 91 (V): C 175.413 175.413 176.060 -0.647 RESID 91 (V): CA 63.693 63.693 65.455 -1.762 RESID 91 (V): CB 31.234 31.234 31.289 -0.055 RESID 91 (V): H 7.389 7.389 7.406 -0.017 RESID 92 (F): N 115.769 115.769 113.639 2.130 RESID 92 (F): HA 4.520 4.520 4.326 0.194 RESID 92 (F): CA 59.175 59.175 59.715 -0.540 RESID 92 (F): CB 40.234 40.234 39.303 0.931 RESID 92 (F): H 7.534 7.534 7.713 -0.179 RESID 93 (D): N 115.397 115.397 120.162 -4.765 RESID 93 (D): HA 4.858 4.858 5.056 -0.198 RESID 93 (D): C 177.421 177.421 176.221 1.200 RESID 93 (D): CA 52.466 52.466 54.138 -1.672 RESID 93 (D): CB 38.980 38.980 40.657 -1.677 RESID 93 (D): H 7.543 7.543 8.099 -0.556 RESID 94 (K): N 125.591 125.591 123.605 1.986 RESID 94 (K): HA 4.079 4.079 4.361 -0.282 RESID 94 (K): C 177.856 177.856 177.129 0.727 RESID 94 (K): CA 57.930 57.930 56.472 1.458 RESID 94 (K): CB 32.394 32.394 32.869 -0.475 RESID 94 (K): H 7.873 7.873 8.271 -0.398 RESID 95 (N): N 112.796 112.796 115.260 -2.464 RESID 95 (N): HA 4.797 4.797 4.715 0.082 RESID 95 (N): C 176.619 176.619 175.729 0.890 RESID 95 (N): CA 51.910 51.910 52.547 -0.637 RESID 95 (N): CB 37.276 37.276 38.914 -1.638 RESID 95 (N): H 8.272 8.272 7.750 0.522 RESID 96 (G): N 109.132 109.132 109.098 0.034 RESID 96 (G): C 174.799 174.799 174.393 0.406 RESID 96 (G): CA 47.571 47.571 46.435 1.136 RESID 96 (G): H 7.654 7.654 7.738 -0.084 RESID 97 (D): N 118.796 118.796 121.538 -2.742 RESID 97 (D): HA 4.530 4.530 4.661 -0.131 RESID 97 (D): C 177.137 177.137 177.636 -0.499 RESID 97 (D): CA 53.392 53.392 53.873 -0.481 RESID 97 (D): CB 40.389 40.389 41.842 -1.453 RESID 97 (D): H 8.090 8.090 8.706 -0.616 RESID 98 (G): N 112.962 112.962 107.477 5.485 RESID 98 (G): C 172.142 172.142 173.559 -1.417 RESID 98 (G): CA 45.724 45.724 45.731 -0.007 RESID 98 (G): H 10.329 10.329 8.602 1.727 RESID 99 (L): N 119.691 119.691 119.464 0.227 RESID 99 (L): HA 4.762 4.762 4.694 0.068 RESID 99 (L): C 176.162 176.162 174.513 1.649 RESID 99 (L): CA 52.824 52.824 53.729 -0.905 RESID 99 (L): CB 44.782 44.782 45.752 -0.970 RESID 99 (L): H 8.000 8.000 8.244 -0.244 RESID 100 (I): N 127.464 127.464 119.168 8.296 RESID 100 (I): HA 4.674 4.674 4.873 -0.199 RESID 100 (I): C 175.006 175.006 174.565 0.441 RESID 100 (I): CA 60.420 60.420 59.929 0.490 RESID 100 (I): CB 37.811 37.811 41.175 -3.364 RESID 100 (I): H 9.491 9.491 8.234 1.257 RESID 101 (S): N 123.104 123.104 120.167 2.937 RESID 101 (S): HA 4.770 4.770 4.845 -0.075 RESID 101 (S): C 174.847 174.847 175.269 -0.422 RESID 101 (S): CA 55.854 55.854 56.580 -0.726 RESID 101 (S): CB 65.994 65.994 65.202 0.792 RESID 101 (S): H 9.058 9.058 8.421 0.637 RESID 102 (A): N 124.316 124.316 123.695 0.621 RESID 102 (A): HA 3.616 3.616 4.456 -0.840 RESID 102 (A): C 179.388 179.388 178.871 0.517 RESID 102 (A): CA 55.724 55.724 55.472 0.252 RESID 102 (A): CB 17.315 17.315 18.547 -1.232 RESID 102 (A): H 8.587 8.587 8.757 -0.170 RESID 103 (A): N 118.346 118.346 121.567 -3.221 RESID 103 (A): HA 4.000 4.000 4.169 -0.169 RESID 103 (A): C 181.188 181.188 179.797 1.391 RESID 103 (A): CA 55.058 55.058 54.621 0.437 RESID 103 (A): CB 18.389 18.389 18.323 0.066 RESID 103 (A): H 8.266 8.266 8.337 -0.071 RESID 104 (E): N 120.568 120.568 119.838 0.730 RESID 104 (E): HA 4.056 4.056 4.121 -0.065 RESID 104 (E): C 178.762 178.762 178.986 -0.224 RESID 104 (E): CA 59.968 59.968 59.641 0.327 RESID 104 (E): CB 28.911 28.911 29.413 -0.502 RESID 104 (E): H 7.928 7.928 8.444 -0.516 RESID 105 (L): N 117.903 117.903 118.021 -0.118 RESID 105 (L): HA 4.029 4.029 4.206 -0.177 RESID 105 (L): C 178.497 178.497 178.134 0.363 RESID 105 (L): CA 58.453 58.453 57.794 0.659 RESID 105 (L): CB 43.192 43.192 42.181 1.011 RESID 105 (L): H 7.926 7.926 8.437 -0.511 RESID 106 (K): N 115.836 115.836 117.114 -1.278 RESID 106 (K): HA 3.799 3.799 4.370 -0.571 RESID 106 (K): C 179.102 179.102 178.247 0.855 RESID 106 (K): CA 60.172 60.172 58.131 2.041 RESID 106 (K): CB 32.610 32.610 32.590 0.020 RESID 106 (K): H 8.337 8.337 7.744 0.593 RESID 107 (H): N 119.620 119.620 119.381 0.239 RESID 107 (H): HA 4.254 4.254 4.626 -0.372 RESID 107 (H): C 178.167 178.167 177.735 0.432 RESID 107 (H): CA 59.928 59.928 58.521 1.407 RESID 107 (H): CB 30.584 30.584 31.097 -0.513 RESID 107 (H): H 8.502 8.502 8.304 0.198 RESID 108 (V): N 118.595 118.595 122.604 -4.009 RESID 108 (V): HA 3.656 3.656 3.864 -0.208 RESID 108 (V): C 178.608 178.608 176.666 1.942 RESID 108 (V): CA 66.356 66.356 65.636 0.720 RESID 108 (V): CB 32.315 32.315 31.462 0.853 RESID 108 (V): H 8.348 8.348 8.613 -0.265 RESID 109 (L): N 116.755 116.755 113.507 3.248 RESID 109 (L): HA 4.144 4.144 4.120 0.024 RESID 109 (L): C 179.267 179.267 178.068 1.199 RESID 109 (L): CA 57.454 57.454 57.333 0.121 RESID 109 (L): CB 42.103 42.103 41.317 0.786 RESID 109 (L): H 8.251 8.251 7.939 0.312 RESID 110 (T): N 111.046 111.046 111.351 -0.305 RESID 110 (T): HA 4.256 4.256 4.379 -0.123 RESID 110 (T): C 175.897 175.897 175.322 0.575 RESID 110 (T): CA 64.465 64.465 63.587 0.878 RESID 110 (T): CB 69.431 69.431 69.123 0.308 RESID 110 (T): H 8.085 8.085 7.882 0.203 RESID 111 (S): N 117.074 117.074 118.840 -1.766 RESID 111 (S): HA 4.406 4.406 4.425 -0.019 RESID 111 (S): C 175.051 175.051 175.465 -0.414 RESID 111 (S): CA 59.968 59.968 60.907 -0.939 RESID 111 (S): CB 63.391 63.391 63.608 -0.217 RESID 111 (S): H 7.681 7.681 8.050 -0.369 RESID 112 (I): N 119.783 119.783 114.079 5.704 RESID 112 (I): HA 4.091 4.091 3.817 0.274 RESID 112 (I): C 177.040 177.040 175.248 1.792 RESID 112 (I): CA 62.524 62.524 61.849 0.674 RESID 112 (I): CB 38.344 38.344 35.215 3.129 RESID 112 (I): H 7.444 7.444 7.550 -0.106 RESID 113 (G): N 110.432 110.432 109.317 1.115 RESID 113 (G): C 174.442 174.442 173.899 0.543 RESID 113 (G): CA 45.643 45.643 45.098 0.545 RESID 113 (G): H 8.148 8.148 7.728 0.420 RESID 114 (E): N 120.374 120.374 123.079 -2.705 RESID 114 (E): HA 4.266 4.266 4.238 0.028 RESID 114 (E): C 176.556 176.556 177.640 -1.084 RESID 114 (E): CA 56.773 56.773 57.337 -0.564 RESID 114 (E): CB 30.290 30.290 30.031 0.259 RESID 114 (E): H 8.092 8.092 7.943 0.149 RESID 115 (K): N 121.383 121.383 121.147 0.236 RESID 115 (K): HA 4.335 4.335 4.117 0.218 RESID 115 (K): C 176.654 176.654 175.537 1.117 RESID 115 (K): CA 56.299 56.299 56.625 -0.326 RESID 115 (K): CB 32.839 32.839 31.032 1.806 RESID 115 (K): H 8.221 8.221 8.203 0.018 RESID 116 (L): N 123.146 123.146 123.475 -0.329 RESID 116 (L): HA 4.421 4.421 4.630 -0.209 RESID 116 (L): C 177.677 177.677 176.164 1.513 RESID 116 (L): CA 55.320 55.320 54.562 0.758 RESID 116 (L): CB 42.309 42.309 45.840 -3.531 RESID 116 (L): H 8.265 8.265 8.025 0.240 RESID 117 (T): N 113.859 113.859 113.396 0.463 RESID 117 (T): HA 4.337 4.337 4.679 -0.342 RESID 117 (T): C 174.535 174.535 173.834 0.701 RESID 117 (T): CA 61.824 61.824 60.139 1.685 RESID 117 (T): CB 70.096 70.096 70.971 -0.875 RESID 117 (T): H 8.182 8.182 7.853 0.329 RESID 118 (D): N 122.049 122.049 119.481 2.568 RESID 118 (D): HA 4.533 4.533 4.875 -0.342 RESID 118 (D): C 176.728 176.728 177.060 -0.332 RESID 118 (D): CA 55.218 55.218 55.504 -0.286 RESID 118 (D): CB 40.852 40.852 41.357 -0.505 RESID 118 (D): H 8.367 8.367 8.598 -0.231 RESID 119 (A): N 123.432 123.432 120.671 2.761 RESID 119 (A): HA 4.219 4.219 4.589 -0.370 RESID 119 (A): C 178.486 178.486 177.486 1.000 RESID 119 (A): CA 53.433 53.433 52.424 1.009 RESID 119 (A): CB 19.075 19.075 18.403 0.672 RESID 119 (A): H 8.206 8.206 7.705 0.501 RESID 120 (E): N 118.592 118.592 117.848 0.744 RESID 120 (E): HA 4.182 4.182 4.176 0.006 RESID 120 (E): C 177.133 177.133 177.483 -0.350 RESID 120 (E): CA 57.105 57.105 58.362 -1.257 RESID 120 (E): CB 30.052 30.052 29.757 0.295 RESID 120 (E): H 8.187 8.187 8.419 -0.232 RESID 121 (L): N 121.427 121.427 115.170 6.257 RESID 121 (L): HA 4.204 4.204 4.606 -0.402 RESID 121 (L): C 177.710 177.710 178.193 -0.483 RESID 121 (L): CA 55.752 55.752 55.220 0.532 RESID 121 (L): CB 42.258 42.258 42.689 -0.431 RESID 121 (L): H 8.020 8.020 7.522 0.498 RESID 122 (E): N 119.850 119.850 118.937 0.913 RESID 122 (E): HA 4.127 4.127 4.070 0.057 RESID 122 (E): C 176.518 176.518 176.389 0.129 RESID 122 (E): CA 57.014 57.014 58.522 -1.508 RESID 122 (E): CB 30.056 30.056 29.919 0.137 RESID 122 (E): H 8.118 8.118 7.630 0.488 RESID 123 (H): N 118.817 118.817 115.147 3.670 RESID 123 (H): CA 56.259 56.259 55.389 0.870 RESID 123 (H): H 8.106 8.106 8.277 -0.171 N HA C CA CB H RESID 3 (N): ----- -0.178 -0.289 0.421 -0.849 ----- RESID 4 (L): -0.291 0.140 1.170 -0.834 1.040 -0.447 RESID 5 (T): -1.759 -0.112 0.305 0.812 -0.308 0.967 RESID 6 (E): -0.957 0.124 1.225 -0.272 0.151 0.168 RESID 7 (E): -0.186 0.203 0.021 0.845 0.132 0.496 RESID 8 (Q): 2.035 0.479 1.721 0.511 1.384 0.568 RESID 9 (I): 1.157 0.339 -1.038 1.574 0.468 0.330 RESID 10 (A): 0.240 0.024 1.965 0.396 -0.101 -0.041 RESID 11 (E): -0.747 0.159 1.146 0.067 0.232 0.136 RESID 12 (F): 0.109 0.258 0.945 3.904 1.417 0.160 RESID 13 (K): 4.298 -0.164 0.249 -0.844 -0.325 0.941 RESID 14 (E): 1.121 -0.069 0.326 0.112 0.248 -0.352 RESID 15 (A): -2.436 -0.063 -1.190 -0.123 0.529 -0.344 RESID 16 (F): -0.112 -0.657 0.068 0.360 0.472 0.331 RESID 17 (A): -3.675 -0.224 -0.759 -0.359 -0.254 -0.019 RESID 18 (L): -1.974 0.072 -0.400 -1.270 0.202 -1.157 RESID 19 (F): 1.435 -0.295 0.660 -0.035 0.937 -0.630 RESID 20 (D): -1.906 -0.344 -0.122 -0.586 -2.130 -0.780 RESID 21 (K): -2.153 -0.158 0.208 -0.500 0.142 -1.217 RESID 22 (D): -2.489 0.130 -0.039 -1.401 -0.535 -0.266 RESID 23 (N): -0.116 -0.253 -0.084 0.621 0.516 -0.341 RESID 24 (N): 1.855 0.316 1.651 -2.444 -0.396 0.350 RESID 25 (G): 8.141 ----- -0.084 0.574 ----- 2.570 RESID 26 (S): -1.425 -0.441 -0.609 0.723 -1.123 0.146 RESID 27 (I): 5.798 0.175 1.076 -0.085 -3.224 1.561 RESID 28 (S): 4.418 -0.306 -0.150 1.492 0.484 0.830 RESID 29 (S): -5.194 -0.057 0.032 1.479 -0.752 0.409 RESID 30 (S): -1.587 0.178 1.365 -0.375 -0.600 0.223 RESID 31 (E): 1.580 -0.009 0.538 0.394 0.069 -0.231 RESID 32 (L): 0.050 -0.161 -0.320 0.761 -0.019 0.140 RESID 33 (A): -1.238 -0.090 0.167 0.618 0.474 0.303 RESID 34 (T): -0.692 -0.060 0.613 0.398 -0.111 0.143 RESID 35 (V): 2.491 -0.072 1.231 0.904 -0.040 -0.287 RESID 36 (M): -1.712 -0.235 0.144 2.629 1.340 0.744 RESID 37 (R): 0.290 0.437 2.711 0.148 0.960 0.038 RESID 38 (S): 5.899 0.074 -1.422 2.218 -0.533 0.539 RESID 39 (L): -0.100 0.303 -1.381 -2.444 -0.414 -0.620 RESID 40 (G): 1.653 ----- 0.525 0.363 ----- 0.059 RESID 41 (L): 3.311 -0.165 0.098 0.233 -0.876 0.198 RESID 42 (S): -2.442 0.033 ----- 0.201 -0.813 0.239 RESID 43 (P): ----- 0.162 1.829 -0.230 -0.510 ----- RESID 44 (S): 0.543 -0.017 -0.846 -0.527 0.068 0.771 RESID 45 (E): -5.083 0.079 1.059 0.178 -0.376 -0.211 RESID 46 (A): -0.552 -0.086 0.017 0.330 0.253 0.067 RESID 47 (E): -0.508 -0.017 1.117 0.258 0.737 0.106 RESID 48 (V): 0.127 -0.191 -0.506 1.046 0.007 -0.505 RESID 49 (N): 0.068 0.029 0.157 0.214 0.567 0.112 RESID 50 (D): -0.382 0.060 0.741 0.446 -0.429 0.718 RESID 51 (L): 2.084 -0.104 -0.433 0.956 -0.218 -0.348 RESID 52 (M): 0.046 -0.117 -0.695 0.541 -0.942 -0.071 RESID 53 (N): -3.376 0.044 0.086 -0.540 -0.318 -0.003 RESID 54 (E): -1.244 0.124 -1.534 -0.806 0.301 0.006 RESID 55 (I): -0.297 0.127 -0.134 -1.125 1.978 0.045 RESID 56 (D): -1.397 -0.271 -0.404 -0.437 -0.117 0.750 RESID 57 (V): 3.001 -0.001 0.752 0.236 0.694 -0.173 RESID 58 (D): -1.258 -0.068 0.778 0.047 -1.288 0.192 RESID 59 (G): -0.695 ----- -0.461 1.906 ----- -0.755 RESID 60 (N): 0.185 0.127 1.608 0.158 -1.032 -0.603 RESID 61 (H): 5.322 -0.425 -0.889 -0.451 1.080 1.372 RESID 62 (Q): -3.285 -0.174 0.040 -1.013 -0.564 -0.607 RESID 63 (I): -1.304 0.744 1.232 1.516 1.621 0.645 RESID 64 (E): 1.454 0.469 0.265 1.966 -0.594 0.891 RESID 65 (F): 0.931 -0.759 -0.148 0.782 -1.491 0.181 RESID 66 (S): -2.484 -0.662 1.038 -0.016 -1.125 0.551 RESID 67 (E): 0.642 0.160 -0.368 -1.707 0.029 -1.818 RESID 68 (F): 3.653 -0.277 -1.403 -0.046 0.893 -0.571 RESID 69 (L): -0.990 -0.369 0.289 0.163 -0.030 1.239 RESID 70 (A): -1.682 -0.133 0.247 0.458 -0.390 -0.857 RESID 71 (L): 3.038 0.308 0.768 1.491 0.350 0.154 RESID 72 (M): 2.136 -0.200 ----- -0.953 -2.639 0.132 RESID 73 (S): ----- -0.315 -1.487 1.915 -0.514 -0.166 RESID 74 (R): -1.437 0.267 -2.021 -2.804 0.540 -0.366 RESID 75 (Q): 3.055 ----- ----- ----- 1.141 -0.148 RESID 77 (K): ----- 0.208 -0.547 -0.207 -0.556 ----- RESID 78 (S): 2.554 0.335 0.164 -2.383 0.711 -0.206 RESID 79 (N): 2.590 -0.002 0.563 0.788 -0.158 0.827 RESID 80 (D): -8.961 -0.068 1.158 0.289 1.361 -0.392 RESID 81 (S): 1.134 -0.115 1.960 1.194 -1.952 0.227 RESID 82 (E): 0.801 0.141 0.761 -0.214 -0.750 -0.263 RESID 83 (Q): 0.855 -0.212 -0.434 0.965 -2.266 -0.255 RESID 84 (E): 2.699 -0.236 0.686 -1.298 0.726 -0.147 RESID 85 (L): 2.341 -0.141 ----- -0.102 1.102 0.916 RESID 86 (L): -1.664 0.145 ----- -2.103 0.438 -0.228 RESID 87 (E): 4.865 -0.028 ----- 0.208 0.119 0.428 RESID 88 (A): -0.627 -0.341 -0.675 0.623 -0.304 0.922 RESID 89 (F): -8.397 -0.042 0.130 -0.585 -0.696 -0.659 RESID 90 (K): -1.473 -0.152 0.609 1.073 0.143 -0.318 RESID 91 (V): -4.441 0.196 -0.647 -1.762 -0.055 -0.017 RESID 92 (F): 2.130 0.194 ----- -0.540 0.931 -0.179 RESID 93 (D): -4.765 -0.198 1.200 -1.672 -1.677 -0.556 RESID 94 (K): 1.986 -0.282 0.727 1.458 -0.475 -0.398 RESID 95 (N): -2.464 0.082 0.890 -0.637 -1.638 0.522 RESID 96 (G): 0.034 ----- 0.406 1.136 ----- -0.084 RESID 97 (D): -2.742 -0.131 -0.499 -0.481 -1.453 -0.616 RESID 98 (G): 5.485 ----- -1.417 -0.007 ----- 1.727 RESID 99 (L): 0.227 0.068 1.649 -0.905 -0.970 -0.244 RESID 100 (I): 8.296 -0.199 0.441 0.490 -3.364 1.257 RESID 101 (S): 2.937 -0.075 -0.422 -0.726 0.792 0.637 RESID 102 (A): 0.621 -0.840 0.517 0.252 -1.232 -0.170 RESID 103 (A): -3.221 -0.169 1.391 0.437 0.066 -0.071 RESID 104 (E): 0.730 -0.065 -0.224 0.327 -0.502 -0.516 RESID 105 (L): -0.118 -0.177 0.363 0.659 1.011 -0.511 RESID 106 (K): -1.278 -0.571 0.855 2.041 0.020 0.593 RESID 107 (H): 0.239 -0.372 0.432 1.407 -0.513 0.198 RESID 108 (V): -4.009 -0.208 1.942 0.720 0.853 -0.265 RESID 109 (L): 3.248 0.024 1.199 0.121 0.786 0.312 RESID 110 (T): -0.305 -0.123 0.575 0.878 0.308 0.203 RESID 111 (S): -1.766 -0.019 -0.414 -0.939 -0.217 -0.369 RESID 112 (I): 5.704 0.274 1.792 0.674 3.129 -0.106 RESID 113 (G): 1.115 ----- 0.543 0.545 ----- 0.420 RESID 114 (E): -2.705 0.028 -1.084 -0.564 0.259 0.149 RESID 115 (K): 0.236 0.218 1.117 -0.326 1.806 0.018 RESID 116 (L): -0.329 -0.209 1.513 0.758 -3.531 0.240 RESID 117 (T): 0.463 -0.342 0.701 1.685 -0.875 0.329 RESID 118 (D): 2.568 -0.342 -0.332 -0.286 -0.505 -0.231 RESID 119 (A): 2.761 -0.370 1.000 1.009 0.672 0.501 RESID 120 (E): 0.744 0.006 -0.350 -1.257 0.295 -0.232 RESID 121 (L): 6.257 -0.402 -0.483 0.532 -0.431 0.498 RESID 122 (E): 0.913 0.057 0.129 -1.508 0.137 0.488 RESID 123 (H): 3.670 ----- ----- 0.870 ----- -0.171 DATA CS_STAT_INFO N RMS: 2.900 ppm Count: 116 Average Difference: -0.275 +/- 2.899 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 125 Average Difference: 0.033 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 112 Average Difference: -0.275 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 120 Average Difference: -0.152 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.054 ppm Count: 114 Average Difference: 0.112 +/- 1.053 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 117 Average Difference: -0.092 +/- 0.610 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.568 -0.061 RESID 2 (S): CA 58.342 58.342 58.843 -0.501 RESID 2 (S): CB 63.883 63.883 63.392 0.491 RESID 3 (N): HA 4.764 4.764 4.858 -0.094 RESID 3 (N): C 174.784 174.784 173.271 1.513 RESID 3 (N): CA 53.125 53.125 52.584 0.541 RESID 3 (N): CB 38.893 38.893 40.030 -1.137 RESID 4 (L): N 121.466 121.466 123.152 -1.686 RESID 4 (L): HA 4.700 4.700 4.820 -0.120 RESID 4 (L): C 177.665 177.665 177.178 0.487 RESID 4 (L): CA 54.512 54.512 55.632 -1.120 RESID 4 (L): CB 43.639 43.639 42.444 1.195 RESID 4 (L): H 8.097 8.097 8.601 -0.504 RESID 5 (T): N 112.990 112.990 114.595 -1.605 RESID 5 (T): HA 4.481 4.481 4.608 -0.127 RESID 5 (T): C 175.474 175.474 175.381 0.093 RESID 5 (T): CA 60.528 60.528 59.794 0.734 RESID 5 (T): CB 71.244 71.244 71.543 -0.299 RESID 5 (T): H 8.778 8.778 7.735 1.043 RESID 6 (E): N 120.343 120.343 120.303 0.040 RESID 6 (E): HA 4.002 4.002 4.014 -0.012 RESID 6 (E): C 179.568 179.568 178.574 0.994 RESID 6 (E): CA 60.176 60.176 60.021 0.155 RESID 6 (E): CB 29.225 29.225 29.220 0.005 RESID 6 (E): H 9.078 9.078 8.951 0.127 RESID 7 (E): N 119.544 119.544 119.968 -0.424 RESID 7 (E): HA 4.111 4.111 4.014 0.097 RESID 7 (E): C 179.170 179.170 179.072 0.098 RESID 7 (E): CA 60.037 60.037 59.133 0.904 RESID 7 (E): CB 29.117 29.117 29.297 -0.180 RESID 7 (E): H 8.820 8.820 7.709 1.111 RESID 8 (Q): N 119.824 119.824 118.708 1.116 RESID 8 (Q): HA 4.164 4.164 3.838 0.326 RESID 8 (Q): C 179.652 179.652 178.560 1.092 RESID 8 (Q): CA 58.752 58.752 58.513 0.239 RESID 8 (Q): CB 29.739 29.739 28.836 0.903 RESID 8 (Q): H 7.812 7.812 7.442 0.370 RESID 9 (I): N 120.978 120.978 120.990 -0.012 RESID 9 (I): HA 3.852 3.852 3.969 -0.117 RESID 9 (I): C 177.899 177.899 178.111 -0.212 RESID 9 (I): CA 66.576 66.576 65.756 0.820 RESID 9 (I): CB 37.989 37.989 37.892 0.097 RESID 9 (I): H 8.634 8.634 8.585 0.049 RESID 10 (A): N 121.528 121.528 121.090 0.438 RESID 10 (A): HA 4.106 4.106 3.887 0.219 RESID 10 (A): C 180.886 180.886 179.796 1.090 RESID 10 (A): CA 55.418 55.418 55.556 -0.139 RESID 10 (A): CB 17.775 17.775 17.829 -0.054 RESID 10 (A): H 8.142 8.142 7.930 0.212 RESID 11 (E): N 118.807 118.807 118.618 0.189 RESID 11 (E): HA 4.214 4.214 4.016 0.198 RESID 11 (E): C 180.292 180.292 179.354 0.938 RESID 11 (E): CA 59.364 59.364 59.213 0.151 RESID 11 (E): CB 29.788 29.788 29.241 0.547 RESID 11 (E): H 7.810 7.810 7.491 0.319 RESID 12 (F): N 118.671 118.671 118.048 0.623 RESID 12 (F): HA 4.647 4.647 4.345 0.302 RESID 12 (F): C 179.032 179.032 178.432 0.600 RESID 12 (F): CA 63.160 63.160 59.858 3.302 RESID 12 (F): CB 39.015 39.015 37.821 1.194 RESID 12 (F): H 8.432 8.432 8.472 -0.040 RESID 13 (K): N 123.536 123.536 120.437 3.099 RESID 13 (K): HA 3.840 3.840 4.301 -0.461 RESID 13 (K): C 179.114 179.114 178.852 0.262 RESID 13 (K): CA 60.088 60.088 60.547 -0.459 RESID 13 (K): CB 31.652 31.652 32.333 -0.681 RESID 13 (K): H 8.981 8.981 8.530 0.451 RESID 14 (E): N 119.691 119.691 119.447 0.244 RESID 14 (E): HA 4.097 4.097 4.046 0.051 RESID 14 (E): C 179.285 179.285 179.128 0.157 RESID 14 (E): CA 59.245 59.245 59.409 -0.164 RESID 14 (E): CB 29.641 29.641 29.306 0.335 RESID 14 (E): H 7.737 7.737 7.887 -0.150 RESID 15 (A): N 120.127 120.127 121.086 -0.959 RESID 15 (A): HA 4.167 4.167 4.178 -0.011 RESID 15 (A): C 178.607 178.607 179.775 -1.168 RESID 15 (A): CA 55.059 55.059 55.043 0.016 RESID 15 (A): CB 19.131 19.131 18.492 0.639 RESID 15 (A): H 7.747 7.747 8.201 -0.454 RESID 16 (F): N 119.058 119.058 118.870 0.188 RESID 16 (F): HA 3.307 3.307 4.268 -0.961 RESID 16 (F): C 177.236 177.236 177.034 0.202 RESID 16 (F): CA 61.705 61.705 61.276 0.429 RESID 16 (F): CB 39.752 39.752 39.313 0.439 RESID 16 (F): H 8.908 8.908 7.873 1.035 RESID 17 (A): N 119.352 119.352 123.388 -4.036 RESID 17 (A): HA 4.123 4.123 4.336 -0.213 RESID 17 (A): C 178.680 178.680 179.375 -0.695 RESID 17 (A): CA 54.539 54.539 54.805 -0.266 RESID 17 (A): CB 18.215 18.215 18.150 0.065 RESID 17 (A): H 7.877 7.877 8.166 -0.289 RESID 18 (L): N 115.281 115.281 117.190 -1.909 RESID 18 (L): HA 4.055 4.055 3.942 0.113 RESID 18 (L): C 178.393 178.393 178.583 -0.190 RESID 18 (L): CA 56.642 56.642 57.395 -0.753 RESID 18 (L): CB 41.743 41.743 41.514 0.229 RESID 18 (L): H 7.369 7.369 8.237 -0.868 RESID 19 (F): N 115.719 115.719 114.325 1.394 RESID 19 (F): HA 4.209 4.209 4.437 -0.228 RESID 19 (F): C 176.704 176.704 175.538 1.166 RESID 19 (F): CA 59.233 59.233 59.647 -0.413 RESID 19 (F): CB 41.670 41.670 40.388 1.282 RESID 19 (F): H 7.468 7.468 7.846 -0.378 RESID 20 (D): N 117.209 117.209 119.041 -1.832 RESID 20 (D): HA 4.461 4.461 4.887 -0.426 RESID 20 (D): C 176.557 176.557 176.334 0.223 RESID 20 (D): CA 52.245 52.245 52.184 0.061 RESID 20 (D): CB 39.147 39.147 40.841 -1.694 RESID 20 (D): H 7.488 7.488 8.057 -0.569 RESID 21 (K): N 124.086 124.086 125.695 -1.609 RESID 21 (K): HA 3.998 3.998 4.140 -0.142 RESID 21 (K): C 177.844 177.844 177.235 0.609 RESID 21 (K): CA 58.308 58.308 59.166 -0.858 RESID 21 (K): CB 32.452 32.452 32.244 0.208 RESID 21 (K): H 7.376 7.376 8.534 -1.158 RESID 22 (D): N 114.097 114.097 116.167 -2.070 RESID 22 (D): HA 4.604 4.604 4.478 0.126 RESID 22 (D): C 176.349 176.349 176.280 0.069 RESID 22 (D): CA 52.703 52.703 54.434 -1.731 RESID 22 (D): CB 39.355 39.355 39.776 -0.421 RESID 22 (D): H 8.113 8.113 8.433 -0.320 RESID 23 (N): N 115.562 115.562 115.951 -0.389 RESID 23 (N): HA 4.395 4.395 4.661 -0.266 RESID 23 (N): C 174.864 174.864 175.033 -0.169 RESID 23 (N): CA 54.400 54.400 53.837 0.563 RESID 23 (N): CB 37.924 37.924 37.311 0.613 RESID 23 (N): H 8.048 8.048 8.385 -0.337 RESID 24 (N): N 117.615 117.615 116.395 1.220 RESID 24 (N): HA 4.835 4.835 4.556 0.279 RESID 24 (N): C 177.445 177.445 176.254 1.191 RESID 24 (N): CA 52.415 52.415 54.854 -2.439 RESID 24 (N): CB 38.481 38.481 39.019 -0.538 RESID 24 (N): H 8.517 8.517 8.342 0.175 RESID 25 (G): N 114.308 114.308 105.251 9.057 RESID 25 (G): C 173.105 173.105 173.415 -0.310 RESID 25 (G): CA 45.480 45.480 45.076 0.404 RESID 25 (G): H 10.729 10.729 8.352 2.377 RESID 26 (S): N 113.267 113.267 114.065 -0.798 RESID 26 (S): HA 5.330 5.330 5.677 -0.347 RESID 26 (S): C 172.610 172.610 173.145 -0.535 RESID 26 (S): CA 57.375 57.375 56.505 0.870 RESID 26 (S): CB 66.504 66.504 66.723 -0.219 RESID 26 (S): H 7.773 7.773 7.718 0.055 RESID 27 (I): N 127.124 127.124 120.931 6.193 RESID 27 (I): HA 4.888 4.888 4.432 0.456 RESID 27 (I): C 175.876 175.876 175.389 0.487 RESID 27 (I): CA 60.036 60.036 60.377 -0.341 RESID 27 (I): CB 38.896 38.896 41.205 -2.309 RESID 27 (I): H 9.848 9.848 8.124 1.724 RESID 28 (S): N 124.825 124.825 120.459 4.366 RESID 28 (S): HA 4.771 4.771 5.089 -0.318 RESID 28 (S): C 175.395 175.395 175.143 0.252 RESID 28 (S): CA 56.680 56.680 56.340 0.340 RESID 28 (S): CB 66.154 66.154 65.803 0.351 RESID 28 (S): H 9.347 9.347 8.266 1.081 RESID 29 (S): N 116.882 116.882 119.012 -2.130 RESID 29 (S): HA 4.144 4.144 4.221 -0.077 RESID 29 (S): C 176.516 176.516 176.327 0.189 RESID 29 (S): CA 62.634 62.634 60.938 1.696 RESID 29 (S): CB 62.227 62.227 62.642 -0.415 RESID 29 (S): H 9.604 9.604 9.078 0.526 RESID 30 (S): N 116.141 116.141 117.285 -1.144 RESID 30 (S): HA 4.327 4.327 4.131 0.196 RESID 30 (S): C 177.965 177.965 175.891 2.074 RESID 30 (S): CA 61.341 61.341 61.559 -0.218 RESID 30 (S): CB 62.429 62.429 63.144 -0.715 RESID 30 (S): H 8.184 8.184 8.581 -0.397 RESID 31 (E): N 124.933 124.933 120.665 4.268 RESID 31 (E): HA 4.091 4.091 4.120 -0.029 RESID 31 (E): C 179.355 179.355 178.602 0.753 RESID 31 (E): CA 59.442 59.442 58.929 0.513 RESID 31 (E): CB 29.335 29.335 29.651 -0.316 RESID 31 (E): H 7.973 7.973 7.858 0.115 RESID 32 (L): N 120.778 120.778 121.023 -0.245 RESID 32 (L): HA 4.167 4.167 4.252 -0.085 RESID 32 (L): C 178.364 178.364 178.214 0.150 RESID 32 (L): CA 58.347 58.347 58.017 0.330 RESID 32 (L): CB 42.111 42.111 41.957 0.154 RESID 32 (L): H 8.616 8.616 8.300 0.316 RESID 33 (A): N 120.423 120.423 120.347 0.076 RESID 33 (A): HA 3.876 3.876 3.944 -0.068 RESID 33 (A): C 179.394 179.394 179.446 -0.052 RESID 33 (A): CA 55.788 55.788 55.579 0.209 RESID 33 (A): CB 18.518 18.518 17.896 0.622 RESID 33 (A): H 8.688 8.688 8.434 0.254 RESID 34 (T): N 114.299 114.299 114.553 -0.254 RESID 34 (T): HA 3.902 3.902 3.924 -0.022 RESID 34 (T): C 177.161 177.161 176.024 1.137 RESID 34 (T): CA 67.173 67.173 67.745 -0.572 RESID 34 (T): CB 68.712 68.712 68.713 -0.001 RESID 34 (T): H 8.219 8.219 7.767 0.452 RESID 35 (V): N 122.638 122.638 120.939 1.699 RESID 35 (V): HA 3.584 3.584 3.710 -0.126 RESID 35 (V): C 178.403 178.403 177.692 0.711 RESID 35 (V): CA 66.884 66.884 66.492 0.392 RESID 35 (V): CB 31.361 31.361 31.495 -0.134 RESID 35 (V): H 7.791 7.791 7.822 -0.031 RESID 36 (M): N 117.307 117.307 119.468 -2.161 RESID 36 (M): HA 3.906 3.906 4.055 -0.149 RESID 36 (M): C 178.456 178.456 178.312 0.144 RESID 36 (M): CA 59.787 59.787 58.944 0.843 RESID 36 (M): CB 32.548 32.548 31.711 0.837 RESID 36 (M): H 8.308 8.308 8.405 -0.097 RESID 37 (R): N 118.384 118.384 116.527 1.857 RESID 37 (R): HA 4.757 4.757 4.156 0.601 RESID 37 (R): C 181.371 181.371 178.634 2.737 RESID 37 (R): CA 58.887 58.887 58.591 0.296 RESID 37 (R): CB 30.098 30.098 29.302 0.796 RESID 37 (R): H 8.634 8.634 8.133 0.501 RESID 38 (S): N 118.916 118.916 113.667 5.249 RESID 38 (S): HA 4.339 4.339 4.295 0.044 RESID 38 (S): C 174.705 174.705 176.281 -1.576 RESID 38 (S): CA 61.793 61.793 60.471 1.322 RESID 38 (S): CB 62.713 62.713 63.110 -0.397 RESID 38 (S): H 8.226 8.226 7.860 0.366 RESID 39 (L): N 119.948 119.948 120.242 -0.294 RESID 39 (L): HA 4.296 4.296 3.925 0.371 RESID 39 (L): C 176.723 176.723 177.763 -1.040 RESID 39 (L): CA 54.560 54.560 57.595 -3.035 RESID 39 (L): CB 41.989 41.989 42.450 -0.461 RESID 39 (L): H 7.331 7.331 7.596 -0.265 RESID 40 (G): N 105.997 105.997 102.366 3.631 RESID 40 (G): C 174.405 174.405 173.402 1.003 RESID 40 (G): CA 45.188 45.188 44.999 0.189 RESID 40 (G): H 7.889 7.889 7.729 0.160 RESID 41 (L): N 120.071 120.071 118.257 1.814 RESID 41 (L): HA 4.486 4.486 4.839 -0.353 RESID 41 (L): C 175.829 175.829 174.890 0.939 RESID 41 (L): CA 54.187 54.187 53.680 0.507 RESID 41 (L): CB 42.573 42.573 43.843 -1.270 RESID 41 (L): H 7.592 7.592 7.592 -0.000 RESID 42 (S): N 112.869 112.869 115.398 -2.529 RESID 42 (S): HA 4.797 4.797 4.806 -0.009 RESID 42 (S): CA 54.960 54.960 55.813 -0.853 RESID 42 (S): CB 63.177 63.177 64.249 -1.072 RESID 42 (S): H 8.761 8.761 8.405 0.356 RESID 43 (P): HA 4.708 4.708 4.544 0.164 RESID 43 (P): C 177.533 177.533 176.023 1.510 RESID 43 (P): CA 62.175 62.175 62.451 -0.276 RESID 43 (P): CB 31.874 31.874 32.199 -0.325 RESID 44 (S): N 119.089 119.089 118.279 0.810 RESID 44 (S): HA 4.574 4.574 4.435 0.139 RESID 44 (S): C 174.803 174.803 175.866 -1.063 RESID 44 (S): CA 56.786 56.786 58.421 -1.635 RESID 44 (S): CB 65.387 65.387 63.991 1.396 RESID 44 (S): H 9.014 9.014 8.384 0.630 RESID 45 (E): N 121.343 121.343 126.186 -4.843 RESID 45 (E): HA 3.944 3.944 3.883 0.061 RESID 45 (E): C 178.978 178.978 178.525 0.453 RESID 45 (E): CA 60.106 60.106 60.251 -0.145 RESID 45 (E): CB 29.303 29.303 29.859 -0.556 RESID 45 (E): H 8.925 8.925 8.987 -0.062 RESID 46 (A): N 120.822 120.822 120.099 0.723 RESID 46 (A): HA 4.146 4.146 4.175 -0.029 RESID 46 (A): C 179.782 179.782 179.941 -0.159 RESID 46 (A): CA 55.086 55.086 54.684 0.402 RESID 46 (A): CB 18.256 18.256 17.817 0.439 RESID 46 (A): H 8.339 8.339 8.453 -0.114 RESID 47 (E): N 118.432 118.432 118.900 -0.468 RESID 47 (E): HA 4.074 4.074 4.220 -0.146 RESID 47 (E): C 180.222 180.222 178.764 1.458 RESID 47 (E): CA 59.209 59.209 58.690 0.519 RESID 47 (E): CB 29.885 29.885 29.839 0.046 RESID 47 (E): H 7.759 7.759 8.025 -0.266 RESID 48 (V): N 120.023 120.023 120.357 -0.334 RESID 48 (V): HA 3.498 3.498 3.702 -0.204 RESID 48 (V): C 177.380 177.380 177.755 -0.375 RESID 48 (V): CA 67.258 67.258 66.396 0.862 RESID 48 (V): CB 31.361 31.361 31.641 -0.280 RESID 48 (V): H 8.174 8.174 8.302 -0.128 RESID 49 (N): N 118.475 118.475 118.336 0.139 RESID 49 (N): HA 4.405 4.405 4.375 0.030 RESID 49 (N): C 177.352 177.352 176.876 0.476 RESID 49 (N): CA 56.710 56.710 56.633 0.076 RESID 49 (N): CB 38.270 38.270 37.903 0.367 RESID 49 (N): H 8.208 8.208 8.580 -0.372 RESID 50 (D): N 120.147 120.147 119.881 0.266 RESID 50 (D): HA 4.482 4.482 4.434 0.048 RESID 50 (D): C 178.973 178.973 178.176 0.797 RESID 50 (D): CA 57.440 57.440 56.992 0.448 RESID 50 (D): CB 40.180 40.180 40.996 -0.816 RESID 50 (D): H 8.400 8.400 7.713 0.687 RESID 51 (L): N 121.706 121.706 118.104 3.602 RESID 51 (L): HA 4.108 4.108 4.260 -0.152 RESID 51 (L): C 178.796 178.796 178.666 0.130 RESID 51 (L): CA 58.132 58.132 56.571 1.561 RESID 51 (L): CB 41.890 41.890 42.125 -0.235 RESID 51 (L): H 7.830 7.830 7.708 0.122 RESID 52 (M): N 117.267 117.267 115.857 1.410 RESID 52 (M): HA 4.145 4.145 4.409 -0.264 RESID 52 (M): C 178.260 178.260 177.774 0.486 RESID 52 (M): CA 57.418 57.418 56.324 1.094 RESID 52 (M): CB 30.089 30.089 32.104 -2.015 RESID 52 (M): H 8.601 8.601 8.376 0.225 RESID 53 (N): N 115.368 115.368 118.010 -2.642 RESID 53 (N): HA 4.573 4.573 4.625 -0.052 RESID 53 (N): C 176.890 176.890 175.771 1.119 RESID 53 (N): CA 55.332 55.332 55.765 -0.433 RESID 53 (N): CB 38.154 38.154 38.809 -0.655 RESID 53 (N): H 8.239 8.239 8.183 0.056 RESID 54 (E): N 117.437 117.437 116.531 0.906 RESID 54 (E): HA 4.250 4.250 4.135 0.115 RESID 54 (E): C 177.019 177.019 177.743 -0.724 RESID 54 (E): CA 57.687 57.687 58.747 -1.060 RESID 54 (E): CB 30.093 30.093 29.648 0.445 RESID 54 (E): H 7.625 7.625 7.799 -0.174 RESID 55 (I): N 117.098 117.098 117.728 -0.630 RESID 55 (I): HA 3.901 3.901 3.992 -0.091 RESID 55 (I): C 176.027 176.027 175.470 0.557 RESID 55 (I): CA 62.637 62.637 62.153 0.484 RESID 55 (I): CB 40.036 40.036 38.379 1.657 RESID 55 (I): H 7.496 7.496 7.432 0.064 RESID 56 (D): N 118.367 118.367 120.661 -2.294 RESID 56 (D): HA 4.417 4.417 4.716 -0.299 RESID 56 (D): C 175.761 175.761 176.388 -0.627 RESID 56 (D): CA 54.407 54.407 54.804 -0.397 RESID 56 (D): CB 41.233 41.233 41.038 0.195 RESID 56 (D): H 8.329 8.329 7.617 0.712 RESID 57 (V): N 126.262 126.262 123.546 2.716 RESID 57 (V): HA 4.006 4.006 3.990 0.016 RESID 57 (V): C 177.253 177.253 176.628 0.625 RESID 57 (V): CA 64.225 64.225 63.431 0.794 RESID 57 (V): CB 33.186 33.186 32.317 0.869 RESID 57 (V): H 8.116 8.116 8.425 -0.309 RESID 58 (D): N 116.896 116.896 118.387 -1.491 RESID 58 (D): HA 4.572 4.572 4.637 -0.065 RESID 58 (D): C 177.670 177.670 176.854 0.816 RESID 58 (D): CA 53.805 53.805 53.995 -0.189 RESID 58 (D): CB 39.993 39.993 41.457 -1.464 RESID 58 (D): H 8.356 8.356 8.089 0.267 RESID 59 (G): N 107.989 107.989 108.959 -0.970 RESID 59 (G): C 174.661 174.661 174.977 -0.316 RESID 59 (G): CA 47.079 47.079 45.206 1.873 RESID 59 (G): H 7.622 7.622 8.432 -0.810 RESID 60 (N): N 118.703 118.703 117.807 0.896 RESID 60 (N): HA 4.542 4.542 4.670 -0.128 RESID 60 (N): C 175.787 175.787 174.676 1.111 RESID 60 (N): CA 52.283 52.283 52.059 0.224 RESID 60 (N): CB 37.184 37.184 38.725 -1.541 RESID 60 (N): H 8.096 8.096 8.593 -0.497 RESID 61 (H): N 117.475 117.475 113.518 3.957 RESID 61 (H): HA 3.868 3.868 4.269 -0.401 RESID 61 (H): C 172.407 172.407 172.721 -0.314 RESID 61 (H): CA 56.428 56.428 57.042 -0.614 RESID 61 (H): CB 26.973 26.973 26.119 0.854 RESID 61 (H): H 9.998 9.998 8.631 1.367 RESID 62 (Q): N 112.629 112.629 116.442 -3.813 RESID 62 (Q): HA 4.809 4.809 5.050 -0.241 RESID 62 (Q): C 174.654 174.654 174.674 -0.020 RESID 62 (Q): CA 53.808 53.808 54.349 -0.541 RESID 62 (Q): CB 32.125 32.125 32.608 -0.483 RESID 62 (Q): H 7.541 7.541 8.264 -0.723 RESID 63 (I): N 123.800 123.800 125.933 -2.133 RESID 63 (I): HA 5.046 5.046 4.454 0.592 RESID 63 (I): C 176.626 176.626 175.633 0.993 RESID 63 (I): CA 59.893 59.893 58.301 1.592 RESID 63 (I): CB 39.180 39.180 37.287 1.893 RESID 63 (I): H 9.312 9.312 8.638 0.674 RESID 64 (E): N 128.941 128.941 126.048 2.893 RESID 64 (E): HA 4.976 4.976 4.743 0.233 RESID 64 (E): C 178.001 178.001 177.356 0.645 RESID 64 (E): CA 57.720 57.720 54.777 2.943 RESID 64 (E): CB 31.228 31.228 32.334 -1.105 RESID 64 (E): H 8.846 8.846 8.191 0.655 RESID 65 (F): N 124.119 124.119 122.604 1.515 RESID 65 (F): HA 3.526 3.526 4.059 -0.533 RESID 65 (F): C 176.981 176.981 176.509 0.472 RESID 65 (F): CA 62.264 62.264 62.660 -0.396 RESID 65 (F): CB 37.824 37.824 39.278 -1.454 RESID 65 (F): H 9.488 9.488 9.234 0.254 RESID 66 (S): N 112.445 112.445 115.228 -2.783 RESID 66 (S): HA 3.667 3.667 4.314 -0.647 RESID 66 (S): C 177.385 177.385 176.343 1.042 RESID 66 (S): CA 61.503 61.503 62.026 -0.523 RESID 66 (S): CB 61.285 61.285 62.685 -1.400 RESID 66 (S): H 8.972 8.972 8.397 0.575 RESID 67 (E): N 122.775 122.775 121.981 0.794 RESID 67 (E): HA 4.120 4.120 4.102 0.018 RESID 67 (E): C 178.567 178.567 178.122 0.445 RESID 67 (E): CA 57.843 57.843 59.146 -1.303 RESID 67 (E): CB 29.249 29.249 29.154 0.095 RESID 67 (E): H 6.799 6.799 8.531 -1.732 RESID 68 (F): N 123.231 123.231 118.845 4.386 RESID 68 (F): HA 3.831 3.831 4.222 -0.391 RESID 68 (F): C 175.936 175.936 176.618 -0.682 RESID 68 (F): CA 61.116 61.116 60.198 0.918 RESID 68 (F): CB 40.215 40.215 39.509 0.706 RESID 68 (F): H 8.176 8.176 8.507 -0.331 RESID 69 (L): N 118.554 118.554 119.840 -1.286 RESID 69 (L): HA 3.166 3.166 3.509 -0.343 RESID 69 (L): C 179.074 179.074 178.578 0.496 RESID 69 (L): CA 57.132 57.132 58.095 -0.963 RESID 69 (L): CB 41.266 41.266 41.492 -0.226 RESID 69 (L): H 8.626 8.626 7.581 1.045 RESID 70 (A): N 120.878 120.878 119.418 1.460 RESID 70 (A): HA 3.885 3.885 4.152 -0.267 RESID 70 (A): C 179.914 179.914 179.384 0.530 RESID 70 (A): CA 54.970 54.970 54.017 0.954 RESID 70 (A): CB 17.777 17.777 18.526 -0.749 RESID 70 (A): H 7.322 7.322 8.200 -0.878 RESID 71 (L): N 118.871 118.871 118.393 0.478 RESID 71 (L): HA 3.928 3.928 3.976 -0.048 RESID 71 (L): C 178.009 178.009 177.075 0.934 RESID 71 (L): CA 57.744 57.744 56.833 0.911 RESID 71 (L): CB 41.412 41.412 42.313 -0.901 RESID 71 (L): H 7.219 7.219 7.478 -0.259 RESID 72 (M): N 113.480 113.480 114.084 -0.604 RESID 72 (M): HA 4.165 4.165 4.230 -0.065 RESID 72 (M): CA 55.413 55.413 57.148 -1.735 RESID 72 (M): CB 31.199 31.199 33.240 -2.041 RESID 72 (M): H 7.486 7.486 7.383 0.103 RESID 73 (S): HA 4.337 4.337 4.413 -0.076 RESID 73 (S): C 174.241 174.241 175.708 -1.467 RESID 73 (S): CA 59.132 59.132 59.617 -0.485 RESID 73 (S): CB 63.649 63.649 63.428 0.220 RESID 73 (S): H 7.699 7.699 7.967 -0.268 RESID 74 (R): N 121.213 121.213 119.055 2.158 RESID 74 (R): HA 4.211 4.211 4.364 -0.153 RESID 74 (R): C 175.638 175.638 176.239 -0.601 RESID 74 (R): CA 56.850 56.850 55.446 1.404 RESID 74 (R): CB 30.672 30.672 29.500 1.171 RESID 74 (R): H 7.400 7.400 7.573 -0.173 RESID 75 (Q): N 118.914 118.914 119.266 -0.352 RESID 75 (Q): CB 29.315 29.315 29.522 -0.207 RESID 75 (Q): H 8.090 8.090 7.145 0.945 RESID 77 (K): HA 4.387 4.387 4.383 0.004 RESID 77 (K): C 176.410 176.410 174.288 2.122 RESID 77 (K): CA 56.042 56.042 55.251 0.791 RESID 77 (K): CB 33.157 33.157 35.047 -1.890 RESID 78 (S): N 116.257 116.257 118.179 -1.922 RESID 78 (S): HA 4.422 4.422 4.282 0.140 RESID 78 (S): C 174.436 174.436 173.711 0.725 RESID 78 (S): CA 58.366 58.366 59.712 -1.346 RESID 78 (S): CB 63.855 63.855 62.576 1.279 RESID 78 (S): H 8.332 8.332 8.553 -0.221 RESID 79 (N): N 120.267 120.267 124.991 -4.724 RESID 79 (N): HA 4.727 4.727 4.908 -0.181 RESID 79 (N): C 174.966 174.966 173.299 1.667 RESID 79 (N): CA 53.467 53.467 52.754 0.713 RESID 79 (N): CB 38.869 38.869 41.131 -2.262 RESID 79 (N): H 8.548 8.548 8.659 -0.111 RESID 80 (D): N 119.659 119.659 121.595 -1.936 RESID 80 (D): HA 4.617 4.617 4.894 -0.277 RESID 80 (D): C 176.412 176.412 174.182 2.230 RESID 80 (D): CA 54.710 54.710 54.111 0.599 RESID 80 (D): CB 41.223 41.223 40.698 0.525 RESID 80 (D): H 8.325 8.325 8.623 -0.298 RESID 81 (S): N 115.425 115.425 114.569 0.856 RESID 81 (S): HA 4.414 4.414 4.469 -0.055 RESID 81 (S): C 174.733 174.733 172.732 2.001 RESID 81 (S): CA 59.183 59.183 57.669 1.514 RESID 81 (S): CB 63.784 63.784 64.772 -0.988 RESID 81 (S): H 8.256 8.256 7.622 0.634 RESID 82 (E): N 121.456 121.456 123.021 -1.565 RESID 82 (E): HA 4.323 4.323 4.038 0.285 RESID 82 (E): C 176.385 176.385 175.727 0.658 RESID 82 (E): CA 56.728 56.728 57.829 -1.101 RESID 82 (E): CB 29.872 29.872 29.766 0.106 RESID 82 (E): H 8.375 8.375 8.512 -0.137 RESID 83 (Q): N 120.069 120.069 123.942 -3.873 RESID 83 (Q): HA 4.305 4.305 4.413 -0.108 RESID 83 (Q): C 176.054 176.054 177.165 -1.111 RESID 83 (Q): CA 56.147 56.147 56.452 -0.305 RESID 83 (Q): CB 29.303 29.303 29.363 -0.060 RESID 83 (Q): H 8.233 8.233 8.609 -0.376 RESID 84 (E): N 122.390 122.390 121.562 0.828 RESID 84 (E): HA 4.291 4.291 4.034 0.258 RESID 84 (E): C 177.528 177.528 177.976 -0.448 RESID 84 (E): CA 57.198 57.198 59.317 -2.119 RESID 84 (E): CB 30.113 30.113 28.893 1.220 RESID 84 (E): H 8.567 8.567 8.583 -0.016 RESID 85 (L): N 122.788 122.788 120.008 2.780 RESID 85 (L): HA 4.195 4.195 4.116 0.079 RESID 85 (L): CA 56.517 56.517 56.592 -0.075 RESID 85 (L): CB 42.416 42.416 40.445 1.971 RESID 85 (L): H 8.434 8.434 7.876 0.558 RESID 86 (L): N 119.558 119.558 117.681 1.877 RESID 86 (L): HA 4.157 4.157 4.122 0.035 RESID 86 (L): CA 56.119 56.119 57.832 -1.713 RESID 86 (L): CB 41.558 41.558 41.667 -0.109 RESID 86 (L): H 8.037 8.037 8.245 -0.208 RESID 87 (E): N 121.323 121.323 117.810 3.513 RESID 87 (E): HA 3.923 3.923 3.978 -0.055 RESID 87 (E): CA 59.547 59.547 58.554 0.993 RESID 87 (E): CB 29.343 29.343 29.062 0.281 RESID 87 (E): H 8.192 8.192 8.084 0.108 RESID 88 (A): N 119.942 119.942 120.241 -0.299 RESID 88 (A): HA 4.076 4.076 4.419 -0.343 RESID 88 (A): C 178.281 178.281 178.220 0.061 RESID 88 (A): CA 54.481 54.481 53.839 0.642 RESID 88 (A): CB 18.810 18.810 19.290 -0.480 RESID 88 (A): H 8.363 8.363 7.448 0.915 RESID 89 (F): N 111.807 111.807 117.065 -5.258 RESID 89 (F): HA 4.489 4.489 4.115 0.374 RESID 89 (F): C 176.632 176.632 175.965 0.667 RESID 89 (F): CA 58.478 58.478 57.706 0.772 RESID 89 (F): CB 38.642 38.642 39.388 -0.746 RESID 89 (F): H 7.855 7.855 7.772 0.083 RESID 90 (K): N 120.375 120.375 120.456 -0.081 RESID 90 (K): HA 3.998 3.998 4.344 -0.346 RESID 90 (K): C 178.490 178.490 177.986 0.504 RESID 90 (K): CA 59.994 59.994 57.846 2.148 RESID 90 (K): CB 31.914 31.914 32.930 -1.016 RESID 90 (K): H 7.957 7.957 7.767 0.190 RESID 91 (V): N 116.643 116.643 119.690 -3.047 RESID 91 (V): HA 3.874 3.874 3.854 0.020 RESID 91 (V): C 175.413 175.413 176.616 -1.203 RESID 91 (V): CA 63.693 63.693 64.820 -1.127 RESID 91 (V): CB 31.234 31.234 31.283 -0.049 RESID 91 (V): H 7.389 7.389 8.258 -0.869 RESID 92 (F): N 115.769 115.769 113.066 2.703 RESID 92 (F): HA 4.520 4.520 4.326 0.194 RESID 92 (F): CA 59.175 59.175 57.465 1.710 RESID 92 (F): CB 40.234 40.234 38.481 1.753 RESID 92 (F): H 7.534 7.534 8.025 -0.491 RESID 93 (D): N 115.397 115.397 119.239 -3.842 RESID 93 (D): HA 4.858 4.858 4.908 -0.050 RESID 93 (D): C 177.421 177.421 177.284 0.137 RESID 93 (D): CA 52.466 52.466 52.634 -0.168 RESID 93 (D): CB 38.980 38.980 40.488 -1.508 RESID 93 (D): H 7.543 7.543 7.605 -0.062 RESID 94 (K): N 125.591 125.591 125.240 0.351 RESID 94 (K): HA 4.079 4.079 4.154 -0.075 RESID 94 (K): C 177.856 177.856 177.435 0.421 RESID 94 (K): CA 57.930 57.930 57.444 0.486 RESID 94 (K): CB 32.394 32.394 32.326 0.068 RESID 94 (K): H 7.873 7.873 8.335 -0.462 RESID 95 (N): N 112.796 112.796 116.989 -4.193 RESID 95 (N): HA 4.797 4.797 4.606 0.191 RESID 95 (N): C 176.619 176.619 175.931 0.688 RESID 95 (N): CA 51.910 51.910 53.311 -1.401 RESID 95 (N): CB 37.276 37.276 38.887 -1.611 RESID 95 (N): H 8.272 8.272 8.001 0.271 RESID 96 (G): N 109.132 109.132 108.148 0.984 RESID 96 (G): C 174.799 174.799 174.272 0.527 RESID 96 (G): CA 47.571 47.571 46.303 1.268 RESID 96 (G): H 7.654 7.654 7.665 -0.011 RESID 97 (D): N 118.796 118.796 120.462 -1.666 RESID 97 (D): HA 4.530 4.530 4.664 -0.134 RESID 97 (D): C 177.137 177.137 177.353 -0.216 RESID 97 (D): CA 53.392 53.392 53.147 0.245 RESID 97 (D): CB 40.389 40.389 41.905 -1.516 RESID 97 (D): H 8.090 8.090 8.585 -0.495 RESID 98 (G): N 112.962 112.962 107.871 5.091 RESID 98 (G): C 172.142 172.142 172.756 -0.614 RESID 98 (G): CA 45.724 45.724 45.755 -0.031 RESID 98 (G): H 10.329 10.329 8.439 1.890 RESID 99 (L): N 119.691 119.691 119.918 -0.227 RESID 99 (L): HA 4.762 4.762 4.773 -0.011 RESID 99 (L): C 176.162 176.162 174.808 1.354 RESID 99 (L): CA 52.824 52.824 53.932 -1.108 RESID 99 (L): CB 44.782 44.782 45.892 -1.110 RESID 99 (L): H 8.000 8.000 8.066 -0.066 RESID 100 (I): N 127.464 127.464 119.976 7.488 RESID 100 (I): HA 4.674 4.674 4.851 -0.177 RESID 100 (I): C 175.006 175.006 174.582 0.424 RESID 100 (I): CA 60.420 60.420 59.978 0.442 RESID 100 (I): CB 37.811 37.811 40.743 -2.932 RESID 100 (I): H 9.491 9.491 8.379 1.112 RESID 101 (S): N 123.104 123.104 119.801 3.303 RESID 101 (S): HA 4.770 4.770 4.926 -0.156 RESID 101 (S): C 174.847 174.847 175.241 -0.394 RESID 101 (S): CA 55.854 55.854 56.907 -1.053 RESID 101 (S): CB 65.994 65.994 65.940 0.054 RESID 101 (S): H 9.058 9.058 8.355 0.703 RESID 102 (A): N 124.316 124.316 123.561 0.755 RESID 102 (A): HA 3.616 3.616 4.113 -0.497 RESID 102 (A): C 179.388 179.388 178.993 0.395 RESID 102 (A): CA 55.724 55.724 54.502 1.222 RESID 102 (A): CB 17.315 17.315 17.690 -0.375 RESID 102 (A): H 8.587 8.587 8.390 0.197 RESID 103 (A): N 118.346 118.346 121.343 -2.997 RESID 103 (A): HA 4.000 4.000 3.984 0.016 RESID 103 (A): C 181.188 181.188 178.612 2.576 RESID 103 (A): CA 55.058 55.058 53.853 1.205 RESID 103 (A): CB 18.389 18.389 18.648 -0.259 RESID 103 (A): H 8.266 8.266 8.050 0.216 RESID 104 (E): N 120.568 120.568 120.068 0.500 RESID 104 (E): HA 4.056 4.056 3.739 0.317 RESID 104 (E): C 178.762 178.762 178.979 -0.217 RESID 104 (E): CA 59.968 59.968 59.336 0.632 RESID 104 (E): CB 28.911 28.911 29.328 -0.416 RESID 104 (E): H 7.928 7.928 8.192 -0.264 RESID 105 (L): N 117.903 117.903 119.692 -1.789 RESID 105 (L): HA 4.029 4.029 4.037 -0.008 RESID 105 (L): C 178.497 178.497 179.101 -0.604 RESID 105 (L): CA 58.453 58.453 58.568 -0.115 RESID 105 (L): CB 43.192 43.192 42.213 0.979 RESID 105 (L): H 7.926 7.926 8.391 -0.465 RESID 106 (K): N 115.836 115.836 117.390 -1.554 RESID 106 (K): HA 3.799 3.799 4.072 -0.273 RESID 106 (K): C 179.102 179.102 178.600 0.502 RESID 106 (K): CA 60.172 60.172 58.821 1.351 RESID 106 (K): CB 32.610 32.610 32.133 0.477 RESID 106 (K): H 8.337 8.337 7.696 0.641 RESID 107 (H): N 119.620 119.620 118.448 1.172 RESID 107 (H): HA 4.254 4.254 4.393 -0.139 RESID 107 (H): C 178.167 178.167 177.257 0.910 RESID 107 (H): CA 59.928 59.928 56.687 3.241 RESID 107 (H): CB 30.584 30.584 28.735 1.849 RESID 107 (H): H 8.502 8.502 8.007 0.495 RESID 108 (V): N 118.595 118.595 120.688 -2.093 RESID 108 (V): HA 3.656 3.656 3.594 0.062 RESID 108 (V): C 178.608 178.608 176.800 1.808 RESID 108 (V): CA 66.356 66.356 64.855 1.501 RESID 108 (V): CB 32.315 32.315 30.748 1.567 RESID 108 (V): H 8.348 8.348 7.354 0.994 RESID 109 (L): N 116.755 116.755 115.638 1.117 RESID 109 (L): HA 4.144 4.144 3.988 0.156 RESID 109 (L): C 179.267 179.267 177.689 1.578 RESID 109 (L): CA 57.454 57.454 57.387 0.067 RESID 109 (L): CB 42.103 42.103 41.334 0.769 RESID 109 (L): H 8.251 8.251 7.658 0.593 RESID 110 (T): N 111.046 111.046 107.409 3.637 RESID 110 (T): HA 4.256 4.256 4.348 -0.092 RESID 110 (T): C 175.897 175.897 175.733 0.164 RESID 110 (T): CA 64.465 64.465 63.507 0.958 RESID 110 (T): CB 69.431 69.431 69.749 -0.318 RESID 110 (T): H 8.085 8.085 7.501 0.584 RESID 111 (S): N 117.074 117.074 117.452 -0.378 RESID 111 (S): HA 4.406 4.406 4.335 0.071 RESID 111 (S): C 175.051 175.051 174.891 0.160 RESID 111 (S): CA 59.968 59.968 59.516 0.452 RESID 111 (S): CB 63.391 63.391 63.295 0.096 RESID 111 (S): H 7.681 7.681 7.860 -0.179 RESID 112 (I): N 119.783 119.783 120.130 -0.347 RESID 112 (I): HA 4.091 4.091 3.704 0.387 RESID 112 (I): C 177.040 177.040 175.679 1.361 RESID 112 (I): CA 62.524 62.524 62.823 -0.299 RESID 112 (I): CB 38.344 38.344 38.209 0.136 RESID 112 (I): H 7.444 7.444 7.269 0.175 RESID 113 (G): N 110.432 110.432 110.808 -0.376 RESID 113 (G): C 174.442 174.442 174.226 0.216 RESID 113 (G): CA 45.643 45.643 44.641 1.002 RESID 113 (G): H 8.148 8.148 7.909 0.239 RESID 114 (E): N 120.374 120.374 120.196 0.178 RESID 114 (E): HA 4.266 4.266 4.114 0.152 RESID 114 (E): C 176.556 176.556 176.877 -0.321 RESID 114 (E): CA 56.773 56.773 58.863 -2.090 RESID 114 (E): CB 30.290 30.290 29.901 0.389 RESID 114 (E): H 8.092 8.092 8.486 -0.394 RESID 115 (K): N 121.383 121.383 115.804 5.579 RESID 115 (K): HA 4.335 4.335 4.486 -0.151 RESID 115 (K): C 176.654 176.654 174.880 1.774 RESID 115 (K): CA 56.299 56.299 55.494 0.805 RESID 115 (K): CB 32.839 32.839 35.163 -2.324 RESID 115 (K): H 8.221 8.221 7.841 0.380 RESID 116 (L): N 123.146 123.146 116.240 6.906 RESID 116 (L): HA 4.421 4.421 4.880 -0.459 RESID 116 (L): C 177.677 177.677 175.593 2.084 RESID 116 (L): CA 55.320 55.320 55.189 0.131 RESID 116 (L): CB 42.309 42.309 43.426 -1.117 RESID 116 (L): H 8.265 8.265 8.387 -0.122 RESID 117 (T): N 113.859 113.859 113.812 0.047 RESID 117 (T): HA 4.337 4.337 4.642 -0.305 RESID 117 (T): C 174.535 174.535 174.243 0.292 RESID 117 (T): CA 61.824 61.824 60.417 1.407 RESID 117 (T): CB 70.096 70.096 70.754 -0.658 RESID 117 (T): H 8.182 8.182 8.274 -0.092 RESID 118 (D): N 122.049 122.049 118.392 3.657 RESID 118 (D): HA 4.533 4.533 4.708 -0.175 RESID 118 (D): C 176.728 176.728 177.742 -1.014 RESID 118 (D): CA 55.218 55.218 55.416 -0.198 RESID 118 (D): CB 40.852 40.852 41.002 -0.150 RESID 118 (D): H 8.367 8.367 8.528 -0.161 RESID 119 (A): N 123.432 123.432 120.760 2.672 RESID 119 (A): HA 4.219 4.219 4.385 -0.166 RESID 119 (A): C 178.486 178.486 177.859 0.627 RESID 119 (A): CA 53.433 53.433 53.135 0.298 RESID 119 (A): CB 19.075 19.075 18.253 0.822 RESID 119 (A): H 8.206 8.206 7.732 0.474 RESID 120 (E): N 118.592 118.592 117.729 0.863 RESID 120 (E): HA 4.182 4.182 4.023 0.159 RESID 120 (E): C 177.133 177.133 176.855 0.278 RESID 120 (E): CA 57.105 57.105 58.762 -1.657 RESID 120 (E): CB 30.052 30.052 29.465 0.587 RESID 120 (E): H 8.187 8.187 8.197 -0.010 RESID 121 (L): N 121.427 121.427 116.425 5.002 RESID 121 (L): HA 4.204 4.204 4.356 -0.152 RESID 121 (L): C 177.710 177.710 177.669 0.041 RESID 121 (L): CA 55.752 55.752 56.488 -0.736 RESID 121 (L): CB 42.258 42.258 42.660 -0.402 RESID 121 (L): H 8.020 8.020 7.337 0.683 RESID 122 (E): N 119.850 119.850 119.599 0.251 RESID 122 (E): HA 4.127 4.127 4.171 -0.044 RESID 122 (E): C 176.518 176.518 175.851 0.667 RESID 122 (E): CA 57.014 57.014 56.228 0.786 RESID 122 (E): CB 30.056 30.056 27.544 2.512 RESID 122 (E): H 8.118 8.118 8.507 -0.389 RESID 123 (H): N 118.817 118.817 122.146 -3.329 RESID 123 (H): CA 56.259 56.259 54.551 1.708 RESID 123 (H): H 8.106 8.106 8.555 -0.449 N HA C CA CB H RESID 3 (N): ----- -0.094 1.513 0.541 -1.137 ----- RESID 4 (L): -1.686 -0.120 0.487 -1.120 1.195 -0.504 RESID 5 (T): -1.605 -0.127 0.093 0.734 -0.299 1.043 RESID 6 (E): 0.040 -0.012 0.994 0.155 0.005 0.127 RESID 7 (E): -0.424 0.097 0.098 0.904 -0.180 1.111 RESID 8 (Q): 1.116 0.326 1.092 0.239 0.903 0.370 RESID 9 (I): -0.012 -0.117 -0.212 0.820 0.097 0.049 RESID 10 (A): 0.438 0.219 1.090 -0.139 -0.054 0.212 RESID 11 (E): 0.189 0.198 0.938 0.151 0.547 0.319 RESID 12 (F): 0.623 0.302 0.600 3.302 1.194 -0.040 RESID 13 (K): 3.099 -0.461 0.262 -0.459 -0.681 0.451 RESID 14 (E): 0.244 0.051 0.157 -0.164 0.335 -0.150 RESID 15 (A): -0.959 -0.011 -1.168 0.016 0.639 -0.454 RESID 16 (F): 0.188 -0.961 0.202 0.429 0.439 1.035 RESID 17 (A): -4.036 -0.213 -0.695 -0.266 0.065 -0.289 RESID 18 (L): -1.909 0.113 -0.190 -0.753 0.229 -0.868 RESID 19 (F): 1.394 -0.228 1.166 -0.413 1.282 -0.378 RESID 20 (D): -1.832 -0.426 0.223 0.061 -1.694 -0.569 RESID 21 (K): -1.609 -0.142 0.609 -0.858 0.208 -1.158 RESID 22 (D): -2.070 0.126 0.069 -1.731 -0.421 -0.320 RESID 23 (N): -0.389 -0.266 -0.169 0.563 0.613 -0.337 RESID 24 (N): 1.220 0.279 1.191 -2.439 -0.538 0.175 RESID 25 (G): 9.057 ----- -0.310 0.404 ----- 2.377 RESID 26 (S): -0.798 -0.347 -0.535 0.870 -0.219 0.055 RESID 27 (I): 6.193 0.456 0.487 -0.341 -2.309 1.724 RESID 28 (S): 4.366 -0.318 0.252 0.340 0.351 1.081 RESID 29 (S): -2.130 -0.077 0.189 1.696 -0.415 0.526 RESID 30 (S): -1.144 0.196 2.074 -0.218 -0.715 -0.397 RESID 31 (E): 4.268 -0.029 0.753 0.513 -0.316 0.115 RESID 32 (L): -0.245 -0.085 0.150 0.330 0.154 0.316 RESID 33 (A): 0.076 -0.068 -0.052 0.209 0.622 0.254 RESID 34 (T): -0.254 -0.022 1.137 -0.572 -0.001 0.452 RESID 35 (V): 1.699 -0.126 0.711 0.392 -0.134 -0.031 RESID 36 (M): -2.161 -0.149 0.144 0.843 0.837 -0.097 RESID 37 (R): 1.857 0.601 2.737 0.296 0.796 0.501 RESID 38 (S): 5.249 0.044 -1.576 1.322 -0.397 0.366 RESID 39 (L): -0.294 0.371 -1.040 -3.035 -0.461 -0.265 RESID 40 (G): 3.631 ----- 1.003 0.189 ----- 0.160 RESID 41 (L): 1.814 -0.353 0.939 0.507 -1.270 -0.000 RESID 42 (S): -2.529 -0.009 ----- -0.853 -1.072 0.356 RESID 43 (P): ----- 0.164 1.510 -0.276 -0.325 ----- RESID 44 (S): 0.810 0.139 -1.063 -1.635 1.396 0.630 RESID 45 (E): -4.843 0.061 0.453 -0.145 -0.556 -0.062 RESID 46 (A): 0.723 -0.029 -0.159 0.402 0.439 -0.114 RESID 47 (E): -0.468 -0.146 1.458 0.519 0.046 -0.266 RESID 48 (V): -0.334 -0.204 -0.375 0.862 -0.280 -0.128 RESID 49 (N): 0.139 0.030 0.476 0.076 0.367 -0.372 RESID 50 (D): 0.266 0.048 0.797 0.448 -0.816 0.687 RESID 51 (L): 3.602 -0.152 0.130 1.561 -0.235 0.122 RESID 52 (M): 1.410 -0.264 0.486 1.094 -2.015 0.225 RESID 53 (N): -2.642 -0.052 1.119 -0.433 -0.655 0.056 RESID 54 (E): 0.906 0.115 -0.724 -1.060 0.445 -0.174 RESID 55 (I): -0.630 -0.091 0.557 0.484 1.657 0.064 RESID 56 (D): -2.294 -0.299 -0.627 -0.397 0.195 0.712 RESID 57 (V): 2.716 0.016 0.625 0.794 0.869 -0.309 RESID 58 (D): -1.491 -0.065 0.816 -0.189 -1.464 0.267 RESID 59 (G): -0.970 ----- -0.316 1.873 ----- -0.810 RESID 60 (N): 0.896 -0.128 1.111 0.224 -1.541 -0.497 RESID 61 (H): 3.957 -0.401 -0.314 -0.614 0.854 1.367 RESID 62 (Q): -3.813 -0.241 -0.020 -0.541 -0.483 -0.723 RESID 63 (I): -2.133 0.592 0.993 1.592 1.893 0.674 RESID 64 (E): 2.893 0.233 0.645 2.943 -1.105 0.655 RESID 65 (F): 1.515 -0.533 0.472 -0.396 -1.454 0.254 RESID 66 (S): -2.783 -0.647 1.042 -0.523 -1.400 0.575 RESID 67 (E): 0.794 0.018 0.445 -1.303 0.095 -1.732 RESID 68 (F): 4.386 -0.391 -0.682 0.918 0.706 -0.331 RESID 69 (L): -1.286 -0.343 0.496 -0.963 -0.226 1.045 RESID 70 (A): 1.460 -0.267 0.530 0.954 -0.749 -0.878 RESID 71 (L): 0.478 -0.048 0.934 0.911 -0.901 -0.259 RESID 72 (M): -0.604 -0.065 ----- -1.735 -2.041 0.103 RESID 73 (S): ----- -0.076 -1.467 -0.485 0.220 -0.268 RESID 74 (R): 2.158 -0.153 -0.601 1.404 1.171 -0.173 RESID 75 (Q): -0.352 ----- ----- ----- -0.207 0.945 RESID 77 (K): ----- 0.004 2.122 0.791 -1.890 ----- RESID 78 (S): -1.922 0.140 0.725 -1.346 1.279 -0.221 RESID 79 (N): -4.724 -0.181 1.667 0.713 -2.262 -0.111 RESID 80 (D): -1.936 -0.277 2.230 0.599 0.525 -0.298 RESID 81 (S): 0.856 -0.055 2.001 1.514 -0.988 0.634 RESID 82 (E): -1.565 0.285 0.658 -1.101 0.106 -0.137 RESID 83 (Q): -3.873 -0.108 -1.111 -0.305 -0.060 -0.376 RESID 84 (E): 0.828 0.258 -0.448 -2.119 1.220 -0.016 RESID 85 (L): 2.780 0.079 ----- -0.075 1.971 0.558 RESID 86 (L): 1.877 0.035 ----- -1.713 -0.109 -0.208 RESID 87 (E): 3.513 -0.055 ----- 0.993 0.281 0.108 RESID 88 (A): -0.299 -0.343 0.061 0.642 -0.480 0.915 RESID 89 (F): -5.258 0.374 0.667 0.772 -0.746 0.083 RESID 90 (K): -0.081 -0.346 0.504 2.148 -1.016 0.190 RESID 91 (V): -3.047 0.020 -1.203 -1.127 -0.049 -0.869 RESID 92 (F): 2.703 0.194 ----- 1.710 1.753 -0.491 RESID 93 (D): -3.842 -0.050 0.137 -0.168 -1.508 -0.062 RESID 94 (K): 0.351 -0.075 0.421 0.486 0.068 -0.462 RESID 95 (N): -4.193 0.191 0.688 -1.401 -1.611 0.271 RESID 96 (G): 0.984 ----- 0.527 1.268 ----- -0.011 RESID 97 (D): -1.666 -0.134 -0.216 0.245 -1.516 -0.495 RESID 98 (G): 5.091 ----- -0.614 -0.031 ----- 1.890 RESID 99 (L): -0.227 -0.011 1.354 -1.108 -1.110 -0.066 RESID 100 (I): 7.488 -0.177 0.424 0.442 -2.932 1.112 RESID 101 (S): 3.303 -0.156 -0.394 -1.053 0.054 0.703 RESID 102 (A): 0.755 -0.497 0.395 1.222 -0.375 0.197 RESID 103 (A): -2.997 0.016 2.576 1.205 -0.259 0.216 RESID 104 (E): 0.500 0.317 -0.217 0.632 -0.416 -0.264 RESID 105 (L): -1.789 -0.008 -0.604 -0.115 0.979 -0.465 RESID 106 (K): -1.554 -0.273 0.502 1.351 0.477 0.641 RESID 107 (H): 1.172 -0.139 0.910 3.241 1.849 0.495 RESID 108 (V): -2.093 0.062 1.808 1.501 1.567 0.994 RESID 109 (L): 1.117 0.156 1.578 0.067 0.769 0.593 RESID 110 (T): 3.637 -0.092 0.164 0.958 -0.318 0.584 RESID 111 (S): -0.378 0.071 0.160 0.452 0.096 -0.179 RESID 112 (I): -0.347 0.387 1.361 -0.299 0.136 0.175 RESID 113 (G): -0.376 ----- 0.216 1.002 ----- 0.239 RESID 114 (E): 0.178 0.152 -0.321 -2.090 0.389 -0.394 RESID 115 (K): 5.579 -0.151 1.774 0.805 -2.324 0.380 RESID 116 (L): 6.906 -0.459 2.084 0.131 -1.117 -0.122 RESID 117 (T): 0.047 -0.305 0.292 1.407 -0.658 -0.092 RESID 118 (D): 3.657 -0.175 -1.014 -0.198 -0.150 -0.161 RESID 119 (A): 2.672 -0.166 0.627 0.298 0.822 0.474 RESID 120 (E): 0.863 0.159 0.278 -1.657 0.587 -0.010 RESID 121 (L): 5.002 -0.152 0.041 -0.736 -0.402 0.683 RESID 122 (E): 0.251 -0.044 0.667 0.786 2.512 -0.389 RESID 123 (H): -3.329 ----- ----- 1.708 ----- -0.449 DATA CS_STAT_INFO N RMS: 2.695 ppm Count: 116 Average Difference: -0.360 +/- 2.683 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 125 Average Difference: 0.031 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 112 Average Difference: -0.425 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 1.103 ppm Count: 120 Average Difference: -0.173 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 114 Average Difference: 0.108 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 117 Average Difference: -0.123 +/- 0.604 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.618 -0.111 RESID 2 (S): CA 58.342 58.342 57.718 0.624 RESID 2 (S): CB 63.883 63.883 63.643 0.240 RESID 3 (N): HA 4.764 4.764 4.718 0.046 RESID 3 (N): C 174.784 174.784 175.947 -1.163 RESID 3 (N): CA 53.125 53.125 53.225 -0.100 RESID 3 (N): CB 38.893 38.893 38.789 0.104 RESID 4 (L): N 121.466 121.466 119.942 1.524 RESID 4 (L): HA 4.700 4.700 4.294 0.406 RESID 4 (L): C 177.665 177.665 177.746 -0.081 RESID 4 (L): CA 54.512 54.512 56.336 -1.824 RESID 4 (L): CB 43.639 43.639 42.091 1.548 RESID 4 (L): H 8.097 8.097 8.303 -0.206 RESID 5 (T): N 112.990 112.990 110.804 2.186 RESID 5 (T): HA 4.481 4.481 4.657 -0.176 RESID 5 (T): C 175.474 175.474 175.324 0.150 RESID 5 (T): CA 60.528 60.528 60.363 0.165 RESID 5 (T): CB 71.244 71.244 71.272 -0.028 RESID 5 (T): H 8.778 8.778 7.936 0.842 RESID 6 (E): N 120.343 120.343 121.782 -1.439 RESID 6 (E): HA 4.002 4.002 3.878 0.124 RESID 6 (E): C 179.568 179.568 178.263 1.305 RESID 6 (E): CA 60.176 60.176 60.196 -0.020 RESID 6 (E): CB 29.225 29.225 28.849 0.376 RESID 6 (E): H 9.078 9.078 8.995 0.083 RESID 7 (E): N 119.544 119.544 119.382 0.162 RESID 7 (E): HA 4.111 4.111 3.961 0.150 RESID 7 (E): C 179.170 179.170 179.064 0.106 RESID 7 (E): CA 60.037 60.037 59.072 0.965 RESID 7 (E): CB 29.117 29.117 28.666 0.451 RESID 7 (E): H 8.820 8.820 8.499 0.321 RESID 8 (Q): N 119.824 119.824 118.155 1.669 RESID 8 (Q): HA 4.164 4.164 3.656 0.508 RESID 8 (Q): C 179.652 179.652 178.225 1.427 RESID 8 (Q): CA 58.752 58.752 58.423 0.329 RESID 8 (Q): CB 29.739 29.739 28.498 1.241 RESID 8 (Q): H 7.812 7.812 7.444 0.368 RESID 9 (I): N 120.978 120.978 119.569 1.409 RESID 9 (I): HA 3.852 3.852 3.768 0.084 RESID 9 (I): C 177.899 177.899 177.896 0.003 RESID 9 (I): CA 66.576 66.576 65.378 1.198 RESID 9 (I): CB 37.989 37.989 37.620 0.369 RESID 9 (I): H 8.634 8.634 7.867 0.767 RESID 10 (A): N 121.528 121.528 121.831 -0.303 RESID 10 (A): HA 4.106 4.106 4.094 0.012 RESID 10 (A): C 180.886 180.886 179.022 1.864 RESID 10 (A): CA 55.418 55.418 55.000 0.418 RESID 10 (A): CB 17.775 17.775 17.908 -0.133 RESID 10 (A): H 8.142 8.142 8.193 -0.051 RESID 11 (E): N 118.807 118.807 117.960 0.847 RESID 11 (E): HA 4.214 4.214 4.160 0.054 RESID 11 (E): C 180.292 180.292 179.359 0.933 RESID 11 (E): CA 59.364 59.364 58.544 0.820 RESID 11 (E): CB 29.788 29.788 29.682 0.106 RESID 11 (E): H 7.810 7.810 7.450 0.360 RESID 12 (F): N 118.671 118.671 119.786 -1.115 RESID 12 (F): HA 4.647 4.647 4.476 0.171 RESID 12 (F): C 179.032 179.032 178.138 0.894 RESID 12 (F): CA 63.160 63.160 59.909 3.251 RESID 12 (F): CB 39.015 39.015 37.777 1.238 RESID 12 (F): H 8.432 8.432 7.775 0.657 RESID 13 (K): N 123.536 123.536 119.711 3.825 RESID 13 (K): HA 3.840 3.840 4.362 -0.522 RESID 13 (K): C 179.114 179.114 177.938 1.176 RESID 13 (K): CA 60.088 60.088 59.496 0.592 RESID 13 (K): CB 31.652 31.652 32.313 -0.661 RESID 13 (K): H 8.981 8.981 8.575 0.406 RESID 14 (E): N 119.691 119.691 118.379 1.312 RESID 14 (E): HA 4.097 4.097 4.365 -0.268 RESID 14 (E): C 179.285 179.285 178.229 1.056 RESID 14 (E): CA 59.245 59.245 58.264 0.981 RESID 14 (E): CB 29.641 29.641 29.906 -0.265 RESID 14 (E): H 7.737 7.737 7.943 -0.206 RESID 15 (A): N 120.127 120.127 123.890 -3.763 RESID 15 (A): HA 4.167 4.167 4.164 0.003 RESID 15 (A): C 178.607 178.607 179.673 -1.066 RESID 15 (A): CA 55.059 55.059 55.441 -0.383 RESID 15 (A): CB 19.131 19.131 18.644 0.487 RESID 15 (A): H 7.747 7.747 7.743 0.004 RESID 16 (F): N 119.058 119.058 118.603 0.455 RESID 16 (F): HA 3.307 3.307 3.857 -0.550 RESID 16 (F): C 177.236 177.236 177.277 -0.041 RESID 16 (F): CA 61.705 61.705 60.464 1.241 RESID 16 (F): CB 39.752 39.752 38.810 0.942 RESID 16 (F): H 8.908 8.908 8.901 0.007 RESID 17 (A): N 119.352 119.352 121.330 -1.978 RESID 17 (A): HA 4.123 4.123 4.071 0.053 RESID 17 (A): C 178.680 178.680 178.429 0.251 RESID 17 (A): CA 54.539 54.539 54.262 0.277 RESID 17 (A): CB 18.215 18.215 18.789 -0.574 RESID 17 (A): H 7.877 7.877 8.227 -0.350 RESID 18 (L): N 115.281 115.281 118.516 -3.235 RESID 18 (L): HA 4.055 4.055 4.039 0.016 RESID 18 (L): C 178.393 178.393 178.350 0.043 RESID 18 (L): CA 56.642 56.642 57.351 -0.709 RESID 18 (L): CB 41.743 41.743 41.599 0.144 RESID 18 (L): H 7.369 7.369 7.910 -0.541 RESID 19 (F): N 115.719 115.719 114.786 0.933 RESID 19 (F): HA 4.209 4.209 4.306 -0.097 RESID 19 (F): C 176.704 176.704 175.542 1.162 RESID 19 (F): CA 59.233 59.233 60.164 -0.931 RESID 19 (F): CB 41.670 41.670 40.153 1.517 RESID 19 (F): H 7.468 7.468 7.657 -0.189 RESID 20 (D): N 117.209 117.209 117.960 -0.751 RESID 20 (D): HA 4.461 4.461 4.431 0.030 RESID 20 (D): C 176.557 176.557 176.139 0.418 RESID 20 (D): CA 52.245 52.245 54.843 -2.598 RESID 20 (D): CB 39.147 39.147 42.181 -3.034 RESID 20 (D): H 7.488 7.488 7.569 -0.081 RESID 21 (K): N 124.086 124.086 125.200 -1.114 RESID 21 (K): HA 3.998 3.998 4.169 -0.171 RESID 21 (K): C 177.844 177.844 177.883 -0.039 RESID 21 (K): CA 58.308 58.308 57.913 0.396 RESID 21 (K): CB 32.452 32.452 32.885 -0.433 RESID 21 (K): H 7.376 7.376 8.296 -0.920 RESID 22 (D): N 114.097 114.097 115.379 -1.282 RESID 22 (D): HA 4.604 4.604 4.557 0.047 RESID 22 (D): C 176.349 176.349 175.722 0.627 RESID 22 (D): CA 52.703 52.703 53.612 -0.909 RESID 22 (D): CB 39.355 39.355 40.247 -0.892 RESID 22 (D): H 8.113 8.113 8.028 0.085 RESID 23 (N): N 115.562 115.562 115.623 -0.061 RESID 23 (N): HA 4.395 4.395 4.339 0.056 RESID 23 (N): C 174.864 174.864 174.887 -0.023 RESID 23 (N): CA 54.400 54.400 54.136 0.265 RESID 23 (N): CB 37.924 37.924 36.410 1.514 RESID 23 (N): H 8.048 8.048 8.173 -0.125 RESID 24 (N): N 117.615 117.615 117.869 -0.254 RESID 24 (N): HA 4.835 4.835 4.677 0.158 RESID 24 (N): C 177.445 177.445 176.471 0.974 RESID 24 (N): CA 52.415 52.415 53.547 -1.132 RESID 24 (N): CB 38.481 38.481 38.980 -0.499 RESID 24 (N): H 8.517 8.517 8.857 -0.340 RESID 25 (G): N 114.308 114.308 108.232 6.076 RESID 25 (G): C 173.105 173.105 173.025 0.080 RESID 25 (G): CA 45.480 45.480 45.322 0.159 RESID 25 (G): H 10.729 10.729 7.910 2.819 RESID 26 (S): N 113.267 113.267 115.097 -1.830 RESID 26 (S): HA 5.330 5.330 5.633 -0.303 RESID 26 (S): C 172.610 172.610 173.308 -0.698 RESID 26 (S): CA 57.375 57.375 56.100 1.275 RESID 26 (S): CB 66.504 66.504 66.092 0.412 RESID 26 (S): H 7.773 7.773 7.826 -0.053 RESID 27 (I): N 127.124 127.124 125.449 1.675 RESID 27 (I): HA 4.888 4.888 4.304 0.584 RESID 27 (I): C 175.876 175.876 174.965 0.911 RESID 27 (I): CA 60.036 60.036 60.401 -0.365 RESID 27 (I): CB 38.896 38.896 40.670 -1.774 RESID 27 (I): H 9.848 9.848 8.004 1.844 RESID 28 (S): N 124.825 124.825 119.613 5.212 RESID 28 (S): HA 4.771 4.771 5.189 -0.418 RESID 28 (S): C 175.395 175.395 175.733 -0.338 RESID 28 (S): CA 56.680 56.680 55.205 1.475 RESID 28 (S): CB 66.154 66.154 65.334 0.820 RESID 28 (S): H 9.347 9.347 8.428 0.919 RESID 29 (S): N 116.882 116.882 119.109 -2.227 RESID 29 (S): HA 4.144 4.144 4.252 -0.108 RESID 29 (S): C 176.516 176.516 176.583 -0.067 RESID 29 (S): CA 62.634 62.634 61.385 1.249 RESID 29 (S): CB 62.227 62.227 62.737 -0.510 RESID 29 (S): H 9.604 9.604 9.112 0.492 RESID 30 (S): N 116.141 116.141 117.681 -1.540 RESID 30 (S): HA 4.327 4.327 4.086 0.241 RESID 30 (S): C 177.965 177.965 176.467 1.498 RESID 30 (S): CA 61.341 61.341 62.090 -0.749 RESID 30 (S): CB 62.429 62.429 62.907 -0.478 RESID 30 (S): H 8.184 8.184 7.944 0.240 RESID 31 (E): N 124.933 124.933 122.227 2.706 RESID 31 (E): HA 4.091 4.091 4.022 0.069 RESID 31 (E): C 179.355 179.355 178.969 0.386 RESID 31 (E): CA 59.442 59.442 59.097 0.345 RESID 31 (E): CB 29.335 29.335 29.451 -0.116 RESID 31 (E): H 7.973 7.973 8.097 -0.124 RESID 32 (L): N 120.778 120.778 120.339 0.439 RESID 32 (L): HA 4.167 4.167 4.104 0.063 RESID 32 (L): C 178.364 178.364 178.394 -0.030 RESID 32 (L): CA 58.347 58.347 58.145 0.202 RESID 32 (L): CB 42.111 42.111 41.989 0.122 RESID 32 (L): H 8.616 8.616 8.284 0.332 RESID 33 (A): N 120.423 120.423 120.133 0.290 RESID 33 (A): HA 3.876 3.876 4.035 -0.159 RESID 33 (A): C 179.394 179.394 179.571 -0.177 RESID 33 (A): CA 55.788 55.788 55.184 0.604 RESID 33 (A): CB 18.518 18.518 18.154 0.364 RESID 33 (A): H 8.688 8.688 8.455 0.233 RESID 34 (T): N 114.299 114.299 114.267 0.032 RESID 34 (T): HA 3.902 3.902 4.039 -0.137 RESID 34 (T): C 177.161 177.161 175.948 1.213 RESID 34 (T): CA 67.173 67.173 66.192 0.981 RESID 34 (T): CB 68.712 68.712 68.741 -0.029 RESID 34 (T): H 8.219 8.219 8.198 0.021 RESID 35 (V): N 122.638 122.638 120.405 2.233 RESID 35 (V): HA 3.584 3.584 3.722 -0.138 RESID 35 (V): C 178.403 178.403 177.028 1.375 RESID 35 (V): CA 66.884 66.884 66.060 0.824 RESID 35 (V): CB 31.361 31.361 32.087 -0.726 RESID 35 (V): H 7.791 7.791 7.718 0.073 RESID 36 (M): N 117.307 117.307 118.825 -1.518 RESID 36 (M): HA 3.906 3.906 4.177 -0.271 RESID 36 (M): C 178.456 178.456 178.319 0.137 RESID 36 (M): CA 59.787 59.787 57.089 2.698 RESID 36 (M): CB 32.548 32.548 31.210 1.338 RESID 36 (M): H 8.308 8.308 7.538 0.770 RESID 37 (R): N 118.384 118.384 117.966 0.418 RESID 37 (R): HA 4.757 4.757 4.260 0.497 RESID 37 (R): C 181.371 181.371 178.652 2.719 RESID 37 (R): CA 58.887 58.887 58.936 -0.049 RESID 37 (R): CB 30.098 30.098 29.264 0.834 RESID 37 (R): H 8.634 8.634 8.318 0.316 RESID 38 (S): N 118.916 118.916 114.247 4.669 RESID 38 (S): HA 4.339 4.339 4.226 0.113 RESID 38 (S): C 174.705 174.705 176.715 -2.010 RESID 38 (S): CA 61.793 61.793 60.263 1.530 RESID 38 (S): CB 62.713 62.713 62.974 -0.261 RESID 38 (S): H 8.226 8.226 7.413 0.813 RESID 39 (L): N 119.948 119.948 120.664 -0.716 RESID 39 (L): HA 4.296 4.296 3.903 0.393 RESID 39 (L): C 176.723 176.723 178.152 -1.429 RESID 39 (L): CA 54.560 54.560 57.522 -2.962 RESID 39 (L): CB 41.989 41.989 42.282 -0.293 RESID 39 (L): H 7.331 7.331 7.453 -0.122 RESID 40 (G): N 105.997 105.997 103.211 2.786 RESID 40 (G): C 174.405 174.405 174.091 0.314 RESID 40 (G): CA 45.188 45.188 44.924 0.264 RESID 40 (G): H 7.889 7.889 7.785 0.104 RESID 41 (L): N 120.071 120.071 118.174 1.897 RESID 41 (L): HA 4.486 4.486 4.635 -0.149 RESID 41 (L): C 175.829 175.829 175.594 0.235 RESID 41 (L): CA 54.187 54.187 53.931 0.257 RESID 41 (L): CB 42.573 42.573 43.466 -0.893 RESID 41 (L): H 7.592 7.592 7.394 0.198 RESID 42 (S): N 112.869 112.869 111.206 1.663 RESID 42 (S): HA 4.797 4.797 4.823 -0.026 RESID 42 (S): CA 54.960 54.960 55.858 -0.897 RESID 42 (S): CB 63.177 63.177 63.858 -0.681 RESID 42 (S): H 8.761 8.761 8.412 0.349 RESID 43 (P): HA 4.708 4.708 4.718 -0.010 RESID 43 (P): C 177.533 177.533 176.870 0.663 RESID 43 (P): CA 62.175 62.175 62.224 -0.049 RESID 43 (P): CB 31.874 31.874 32.569 -0.695 RESID 44 (S): N 119.089 119.089 118.946 0.143 RESID 44 (S): HA 4.574 4.574 4.592 -0.018 RESID 44 (S): C 174.803 174.803 175.419 -0.616 RESID 44 (S): CA 56.786 56.786 57.250 -0.464 RESID 44 (S): CB 65.387 65.387 64.780 0.607 RESID 44 (S): H 9.014 9.014 8.358 0.656 RESID 45 (E): N 121.343 121.343 126.612 -5.269 RESID 45 (E): HA 3.944 3.944 3.832 0.112 RESID 45 (E): C 178.978 178.978 178.101 0.877 RESID 45 (E): CA 60.106 60.106 59.923 0.183 RESID 45 (E): CB 29.303 29.303 29.833 -0.530 RESID 45 (E): H 8.925 8.925 9.099 -0.174 RESID 46 (A): N 120.822 120.822 121.728 -0.906 RESID 46 (A): HA 4.146 4.146 4.250 -0.104 RESID 46 (A): C 179.782 179.782 179.207 0.575 RESID 46 (A): CA 55.086 55.086 54.398 0.688 RESID 46 (A): CB 18.256 18.256 18.230 0.026 RESID 46 (A): H 8.339 8.339 8.077 0.262 RESID 47 (E): N 118.432 118.432 119.102 -0.670 RESID 47 (E): HA 4.074 4.074 4.096 -0.022 RESID 47 (E): C 180.222 180.222 178.860 1.362 RESID 47 (E): CA 59.209 59.209 59.214 -0.005 RESID 47 (E): CB 29.885 29.885 29.314 0.571 RESID 47 (E): H 7.759 7.759 8.385 -0.626 RESID 48 (V): N 120.023 120.023 119.300 0.723 RESID 48 (V): HA 3.498 3.498 3.817 -0.319 RESID 48 (V): C 177.380 177.380 177.619 -0.239 RESID 48 (V): CA 67.258 67.258 65.752 1.506 RESID 48 (V): CB 31.361 31.361 30.999 0.362 RESID 48 (V): H 8.174 8.174 8.635 -0.461 RESID 49 (N): N 118.475 118.475 117.180 1.295 RESID 49 (N): HA 4.405 4.405 4.509 -0.104 RESID 49 (N): C 177.352 177.352 176.077 1.275 RESID 49 (N): CA 56.710 56.710 56.128 0.582 RESID 49 (N): CB 38.270 38.270 38.166 0.104 RESID 49 (N): H 8.208 8.208 7.751 0.457 RESID 50 (D): N 120.147 120.147 120.391 -0.244 RESID 50 (D): HA 4.482 4.482 4.556 -0.074 RESID 50 (D): C 178.973 178.973 177.934 1.039 RESID 50 (D): CA 57.440 57.440 56.501 0.939 RESID 50 (D): CB 40.180 40.180 41.415 -1.235 RESID 50 (D): H 8.400 8.400 7.296 1.104 RESID 51 (L): N 121.706 121.706 120.840 0.866 RESID 51 (L): HA 4.108 4.108 3.991 0.117 RESID 51 (L): C 178.796 178.796 179.678 -0.882 RESID 51 (L): CA 58.132 58.132 57.924 0.208 RESID 51 (L): CB 41.890 41.890 41.919 -0.029 RESID 51 (L): H 7.830 7.830 7.531 0.299 RESID 52 (M): N 117.267 117.267 114.985 2.282 RESID 52 (M): HA 4.145 4.145 4.230 -0.085 RESID 52 (M): C 178.260 178.260 178.535 -0.275 RESID 52 (M): CA 57.418 57.418 57.225 0.193 RESID 52 (M): CB 30.089 30.089 31.117 -1.028 RESID 52 (M): H 8.601 8.601 8.792 -0.191 RESID 53 (N): N 115.368 115.368 118.313 -2.945 RESID 53 (N): HA 4.573 4.573 4.405 0.168 RESID 53 (N): C 176.890 176.890 176.576 0.314 RESID 53 (N): CA 55.332 55.332 56.415 -1.083 RESID 53 (N): CB 38.154 38.154 38.505 -0.352 RESID 53 (N): H 8.239 8.239 7.959 0.280 RESID 54 (E): N 117.437 117.437 117.599 -0.162 RESID 54 (E): HA 4.250 4.250 4.064 0.186 RESID 54 (E): C 177.019 177.019 179.017 -1.998 RESID 54 (E): CA 57.687 57.687 58.877 -1.190 RESID 54 (E): CB 30.093 30.093 29.849 0.244 RESID 54 (E): H 7.625 7.625 7.574 0.051 RESID 55 (I): N 117.098 117.098 117.322 -0.224 RESID 55 (I): HA 3.901 3.901 3.797 0.104 RESID 55 (I): C 176.027 176.027 176.118 -0.091 RESID 55 (I): CA 62.637 62.637 63.939 -1.302 RESID 55 (I): CB 40.036 40.036 38.035 2.002 RESID 55 (I): H 7.496 7.496 7.378 0.118 RESID 56 (D): N 118.367 118.367 119.416 -1.049 RESID 56 (D): HA 4.417 4.417 4.632 -0.215 RESID 56 (D): C 175.761 175.761 176.305 -0.544 RESID 56 (D): CA 54.407 54.407 54.327 0.081 RESID 56 (D): CB 41.233 41.233 41.490 -0.257 RESID 56 (D): H 8.329 8.329 7.905 0.424 RESID 57 (V): N 126.262 126.262 122.927 3.335 RESID 57 (V): HA 4.006 4.006 4.019 -0.013 RESID 57 (V): C 177.253 177.253 176.780 0.473 RESID 57 (V): CA 64.225 64.225 63.176 1.049 RESID 57 (V): CB 33.186 33.186 32.264 0.922 RESID 57 (V): H 8.116 8.116 8.349 -0.233 RESID 58 (D): N 116.896 116.896 118.486 -1.590 RESID 58 (D): HA 4.572 4.572 4.624 -0.052 RESID 58 (D): C 177.670 177.670 176.838 0.832 RESID 58 (D): CA 53.805 53.805 53.938 -0.133 RESID 58 (D): CB 39.993 39.993 41.438 -1.445 RESID 58 (D): H 8.356 8.356 8.167 0.189 RESID 59 (G): N 107.989 107.989 108.655 -0.666 RESID 59 (G): C 174.661 174.661 174.849 -0.188 RESID 59 (G): CA 47.079 47.079 45.295 1.784 RESID 59 (G): H 7.622 7.622 8.195 -0.573 RESID 60 (N): N 118.703 118.703 117.804 0.899 RESID 60 (N): HA 4.542 4.542 4.319 0.223 RESID 60 (N): C 175.787 175.787 174.761 1.026 RESID 60 (N): CA 52.283 52.283 52.566 -0.284 RESID 60 (N): CB 37.184 37.184 38.913 -1.729 RESID 60 (N): H 8.096 8.096 8.210 -0.114 RESID 61 (H): N 117.475 117.475 112.134 5.341 RESID 61 (H): HA 3.868 3.868 4.453 -0.585 RESID 61 (H): C 172.407 172.407 173.441 -1.034 RESID 61 (H): CA 56.428 56.428 57.119 -0.691 RESID 61 (H): CB 26.973 26.973 26.715 0.258 RESID 61 (H): H 9.998 9.998 8.505 1.493 RESID 62 (Q): N 112.629 112.629 116.539 -3.910 RESID 62 (Q): HA 4.809 4.809 5.320 -0.511 RESID 62 (Q): C 174.654 174.654 174.722 -0.068 RESID 62 (Q): CA 53.808 53.808 54.519 -0.711 RESID 62 (Q): CB 32.125 32.125 32.655 -0.530 RESID 62 (Q): H 7.541 7.541 8.809 -1.268 RESID 63 (I): N 123.800 123.800 125.520 -1.720 RESID 63 (I): HA 5.046 5.046 4.604 0.442 RESID 63 (I): C 176.626 176.626 176.173 0.453 RESID 63 (I): CA 59.893 59.893 58.351 1.542 RESID 63 (I): CB 39.180 39.180 37.263 1.917 RESID 63 (I): H 9.312 9.312 8.865 0.447 RESID 64 (E): N 128.941 128.941 128.117 0.824 RESID 64 (E): HA 4.976 4.976 4.762 0.214 RESID 64 (E): C 178.001 178.001 177.629 0.372 RESID 64 (E): CA 57.720 57.720 55.614 2.106 RESID 64 (E): CB 31.228 31.228 32.242 -1.014 RESID 64 (E): H 8.846 8.846 8.609 0.237 RESID 65 (F): N 124.119 124.119 123.743 0.376 RESID 65 (F): HA 3.526 3.526 3.773 -0.247 RESID 65 (F): C 176.981 176.981 176.494 0.487 RESID 65 (F): CA 62.264 62.264 61.171 1.093 RESID 65 (F): CB 37.824 37.824 39.164 -1.340 RESID 65 (F): H 9.488 9.488 9.212 0.276 RESID 66 (S): N 112.445 112.445 113.587 -1.142 RESID 66 (S): HA 3.667 3.667 4.222 -0.555 RESID 66 (S): C 177.385 177.385 176.095 1.290 RESID 66 (S): CA 61.503 61.503 60.879 0.624 RESID 66 (S): CB 61.285 61.285 63.073 -1.788 RESID 66 (S): H 8.972 8.972 7.954 1.018 RESID 67 (E): N 122.775 122.775 123.009 -0.234 RESID 67 (E): HA 4.120 4.120 4.014 0.106 RESID 67 (E): C 178.567 178.567 178.555 0.012 RESID 67 (E): CA 57.843 57.843 59.137 -1.294 RESID 67 (E): CB 29.249 29.249 29.708 -0.459 RESID 67 (E): H 6.799 6.799 7.757 -0.958 RESID 68 (F): N 123.231 123.231 120.348 2.883 RESID 68 (F): HA 3.831 3.831 4.125 -0.294 RESID 68 (F): C 175.936 175.936 177.434 -1.498 RESID 68 (F): CA 61.116 61.116 61.185 -0.069 RESID 68 (F): CB 40.215 40.215 38.983 1.232 RESID 68 (F): H 8.176 8.176 8.789 -0.613 RESID 69 (L): N 118.554 118.554 117.765 0.789 RESID 69 (L): HA 3.166 3.166 3.286 -0.120 RESID 69 (L): C 179.074 179.074 177.427 1.647 RESID 69 (L): CA 57.132 57.132 57.044 0.088 RESID 69 (L): CB 41.266 41.266 41.179 0.087 RESID 69 (L): H 8.626 8.626 7.362 1.264 RESID 70 (A): N 120.878 120.878 120.327 0.551 RESID 70 (A): HA 3.885 3.885 4.097 -0.212 RESID 70 (A): C 179.914 179.914 179.070 0.844 RESID 70 (A): CA 54.970 54.970 54.267 0.704 RESID 70 (A): CB 17.777 17.777 18.627 -0.850 RESID 70 (A): H 7.322 7.322 7.384 -0.062 RESID 71 (L): N 118.871 118.871 119.491 -0.620 RESID 71 (L): HA 3.928 3.928 3.932 -0.004 RESID 71 (L): C 178.009 178.009 177.746 0.263 RESID 71 (L): CA 57.744 57.744 57.299 0.445 RESID 71 (L): CB 41.412 41.412 40.814 0.598 RESID 71 (L): H 7.219 7.219 7.781 -0.562 RESID 72 (M): N 113.480 113.480 115.948 -2.468 RESID 72 (M): HA 4.165 4.165 4.099 0.066 RESID 72 (M): CA 55.413 55.413 57.492 -2.079 RESID 72 (M): CB 31.199 31.199 32.349 -1.150 RESID 72 (M): H 7.486 7.486 7.223 0.263 RESID 73 (S): HA 4.337 4.337 4.281 0.056 RESID 73 (S): C 174.241 174.241 175.634 -1.393 RESID 73 (S): CA 59.132 59.132 58.719 0.413 RESID 73 (S): CB 63.649 63.649 63.136 0.513 RESID 73 (S): H 7.699 7.699 7.162 0.537 RESID 74 (R): N 121.213 121.213 120.065 1.148 RESID 74 (R): HA 4.211 4.211 3.818 0.393 RESID 74 (R): C 175.638 175.638 176.397 -0.759 RESID 74 (R): CA 56.850 56.850 59.464 -2.614 RESID 74 (R): CB 30.672 30.672 30.060 0.612 RESID 74 (R): H 7.400 7.400 7.351 0.049 RESID 75 (Q): N 118.914 118.914 116.385 2.529 RESID 75 (Q): CB 29.315 29.315 27.549 1.766 RESID 75 (Q): H 8.090 8.090 7.846 0.243 RESID 77 (K): HA 4.387 4.387 3.961 0.426 RESID 77 (K): C 176.410 176.410 177.438 -1.028 RESID 77 (K): CA 56.042 56.042 58.970 -2.928 RESID 77 (K): CB 33.157 33.157 31.867 1.290 RESID 78 (S): N 116.257 116.257 113.564 2.693 RESID 78 (S): HA 4.422 4.422 4.463 -0.041 RESID 78 (S): C 174.436 174.436 174.444 -0.008 RESID 78 (S): CA 58.366 58.366 56.398 1.968 RESID 78 (S): CB 63.855 63.855 61.756 2.099 RESID 78 (S): H 8.332 8.332 8.108 0.224 RESID 79 (N): N 120.267 120.267 122.071 -1.804 RESID 79 (N): HA 4.727 4.727 4.546 0.181 RESID 79 (N): C 174.966 174.966 176.080 -1.114 RESID 79 (N): CA 53.467 53.467 55.237 -1.770 RESID 79 (N): CB 38.869 38.869 38.571 0.298 RESID 79 (N): H 8.548 8.548 7.714 0.834 RESID 80 (D): N 119.659 119.659 118.390 1.269 RESID 80 (D): HA 4.617 4.617 4.424 0.193 RESID 80 (D): C 176.412 176.412 174.576 1.836 RESID 80 (D): CA 54.710 54.710 55.468 -0.758 RESID 80 (D): CB 41.223 41.223 40.492 0.731 RESID 80 (D): H 8.325 8.325 8.627 -0.302 RESID 81 (S): N 115.425 115.425 111.543 3.882 RESID 81 (S): HA 4.414 4.414 4.497 -0.083 RESID 81 (S): C 174.733 174.733 172.648 2.085 RESID 81 (S): CA 59.183 59.183 57.327 1.856 RESID 81 (S): CB 63.784 63.784 64.850 -1.066 RESID 81 (S): H 8.256 8.256 7.698 0.558 RESID 82 (E): N 121.456 121.456 122.338 -0.882 RESID 82 (E): HA 4.323 4.323 4.184 0.139 RESID 82 (E): C 176.385 176.385 176.455 -0.070 RESID 82 (E): CA 56.728 56.728 57.460 -0.732 RESID 82 (E): CB 29.872 29.872 29.878 -0.006 RESID 82 (E): H 8.375 8.375 8.396 -0.021 RESID 83 (Q): N 120.069 120.069 122.026 -1.957 RESID 83 (Q): HA 4.305 4.305 4.342 -0.037 RESID 83 (Q): C 176.054 176.054 176.840 -0.786 RESID 83 (Q): CA 56.147 56.147 56.567 -0.420 RESID 83 (Q): CB 29.303 29.303 28.485 0.817 RESID 83 (Q): H 8.233 8.233 8.715 -0.482 RESID 84 (E): N 122.390 122.390 120.242 2.148 RESID 84 (E): HA 4.291 4.291 4.331 -0.040 RESID 84 (E): C 177.528 177.528 178.114 -0.586 RESID 84 (E): CA 57.198 57.198 59.126 -1.928 RESID 84 (E): CB 30.113 30.113 28.970 1.143 RESID 84 (E): H 8.567 8.567 8.599 -0.032 RESID 85 (L): N 122.788 122.788 120.262 2.526 RESID 85 (L): HA 4.195 4.195 4.091 0.104 RESID 85 (L): CA 56.517 56.517 57.798 -1.281 RESID 85 (L): CB 42.416 42.416 41.475 0.941 RESID 85 (L): H 8.434 8.434 7.645 0.789 RESID 86 (L): N 119.558 119.558 116.976 2.582 RESID 86 (L): HA 4.157 4.157 4.076 0.081 RESID 86 (L): CA 56.119 56.119 57.369 -1.250 RESID 86 (L): CB 41.558 41.558 41.173 0.385 RESID 86 (L): H 8.037 8.037 7.373 0.664 RESID 87 (E): N 121.323 121.323 117.386 3.937 RESID 87 (E): HA 3.923 3.923 4.106 -0.183 RESID 87 (E): CA 59.547 59.547 58.509 1.038 RESID 87 (E): CB 29.343 29.343 29.823 -0.480 RESID 87 (E): H 8.192 8.192 7.579 0.613 RESID 88 (A): N 119.942 119.942 121.643 -1.701 RESID 88 (A): HA 4.076 4.076 4.642 -0.566 RESID 88 (A): C 178.281 178.281 178.551 -0.270 RESID 88 (A): CA 54.481 54.481 53.344 1.137 RESID 88 (A): CB 18.810 18.810 19.761 -0.951 RESID 88 (A): H 8.363 8.363 7.704 0.659 RESID 89 (F): N 111.807 111.807 116.759 -4.952 RESID 89 (F): HA 4.489 4.489 3.932 0.557 RESID 89 (F): C 176.632 176.632 175.797 0.835 RESID 89 (F): CA 58.478 58.478 56.774 1.704 RESID 89 (F): CB 38.642 38.642 38.486 0.155 RESID 89 (F): H 7.855 7.855 8.038 -0.183 RESID 90 (K): N 120.375 120.375 120.485 -0.110 RESID 90 (K): HA 3.998 3.998 4.248 -0.250 RESID 90 (K): C 178.490 178.490 178.384 0.106 RESID 90 (K): CA 59.994 59.994 57.666 2.328 RESID 90 (K): CB 31.914 31.914 32.220 -0.306 RESID 90 (K): H 7.957 7.957 7.700 0.257 RESID 91 (V): N 116.643 116.643 120.848 -4.205 RESID 91 (V): HA 3.874 3.874 3.745 0.129 RESID 91 (V): C 175.413 175.413 176.313 -0.900 RESID 91 (V): CA 63.693 63.693 64.776 -1.083 RESID 91 (V): CB 31.234 31.234 31.490 -0.256 RESID 91 (V): H 7.389 7.389 7.231 0.158 RESID 92 (F): N 115.769 115.769 113.638 2.131 RESID 92 (F): HA 4.520 4.520 4.449 0.071 RESID 92 (F): CA 59.175 59.175 56.795 2.380 RESID 92 (F): CB 40.234 40.234 38.533 1.701 RESID 92 (F): H 7.534 7.534 7.093 0.441 RESID 93 (D): N 115.397 115.397 120.448 -5.051 RESID 93 (D): HA 4.858 4.858 5.187 -0.329 RESID 93 (D): C 177.421 177.421 176.868 0.553 RESID 93 (D): CA 52.466 52.466 52.934 -0.468 RESID 93 (D): CB 38.980 38.980 40.658 -1.678 RESID 93 (D): H 7.543 7.543 7.840 -0.297 RESID 94 (K): N 125.591 125.591 124.398 1.193 RESID 94 (K): HA 4.079 4.079 4.128 -0.049 RESID 94 (K): C 177.856 177.856 178.061 -0.205 RESID 94 (K): CA 57.930 57.930 58.161 -0.231 RESID 94 (K): CB 32.394 32.394 32.766 -0.372 RESID 94 (K): H 7.873 7.873 8.171 -0.298 RESID 95 (N): N 112.796 112.796 114.308 -1.512 RESID 95 (N): HA 4.797 4.797 4.583 0.214 RESID 95 (N): C 176.619 176.619 176.308 0.311 RESID 95 (N): CA 51.910 51.910 53.517 -1.607 RESID 95 (N): CB 37.276 37.276 38.316 -1.040 RESID 95 (N): H 8.272 8.272 8.307 -0.035 RESID 96 (G): N 109.132 109.132 108.668 0.464 RESID 96 (G): C 174.799 174.799 174.396 0.403 RESID 96 (G): CA 47.571 47.571 46.158 1.413 RESID 96 (G): H 7.654 7.654 7.809 -0.155 RESID 97 (D): N 118.796 118.796 120.970 -2.174 RESID 97 (D): HA 4.530 4.530 4.665 -0.135 RESID 97 (D): C 177.137 177.137 177.473 -0.336 RESID 97 (D): CA 53.392 53.392 54.339 -0.947 RESID 97 (D): CB 40.389 40.389 41.886 -1.497 RESID 97 (D): H 8.090 8.090 8.688 -0.598 RESID 98 (G): N 112.962 112.962 107.387 5.575 RESID 98 (G): C 172.142 172.142 173.714 -1.572 RESID 98 (G): CA 45.724 45.724 45.360 0.364 RESID 98 (G): H 10.329 10.329 8.234 2.095 RESID 99 (L): N 119.691 119.691 121.922 -2.231 RESID 99 (L): HA 4.762 4.762 4.676 0.086 RESID 99 (L): C 176.162 176.162 174.947 1.215 RESID 99 (L): CA 52.824 52.824 54.123 -1.299 RESID 99 (L): CB 44.782 44.782 45.085 -0.303 RESID 99 (L): H 8.000 8.000 7.546 0.454 RESID 100 (I): N 127.464 127.464 120.546 6.918 RESID 100 (I): HA 4.674 4.674 4.971 -0.297 RESID 100 (I): C 175.006 175.006 175.215 -0.209 RESID 100 (I): CA 60.420 60.420 59.013 1.407 RESID 100 (I): CB 37.811 37.811 40.103 -2.292 RESID 100 (I): H 9.491 9.491 8.232 1.259 RESID 101 (S): N 123.104 123.104 120.005 3.099 RESID 101 (S): HA 4.770 4.770 4.856 -0.086 RESID 101 (S): C 174.847 174.847 175.391 -0.544 RESID 101 (S): CA 55.854 55.854 56.497 -0.643 RESID 101 (S): CB 65.994 65.994 66.842 -0.848 RESID 101 (S): H 9.058 9.058 8.332 0.726 RESID 102 (A): N 124.316 124.316 124.398 -0.082 RESID 102 (A): HA 3.616 3.616 4.437 -0.821 RESID 102 (A): C 179.388 179.388 179.693 -0.305 RESID 102 (A): CA 55.724 55.724 55.676 0.048 RESID 102 (A): CB 17.315 17.315 18.247 -0.932 RESID 102 (A): H 8.587 8.587 9.033 -0.446 RESID 103 (A): N 118.346 118.346 120.246 -1.900 RESID 103 (A): HA 4.000 4.000 4.048 -0.048 RESID 103 (A): C 181.188 181.188 179.305 1.883 RESID 103 (A): CA 55.058 55.058 54.779 0.279 RESID 103 (A): CB 18.389 18.389 18.070 0.319 RESID 103 (A): H 8.266 8.266 8.496 -0.230 RESID 104 (E): N 120.568 120.568 118.376 2.192 RESID 104 (E): HA 4.056 4.056 4.180 -0.124 RESID 104 (E): C 178.762 178.762 178.751 0.011 RESID 104 (E): CA 59.968 59.968 58.848 1.120 RESID 104 (E): CB 28.911 28.911 29.947 -1.036 RESID 104 (E): H 7.928 7.928 7.602 0.326 RESID 105 (L): N 117.903 117.903 119.675 -1.772 RESID 105 (L): HA 4.029 4.029 4.018 0.011 RESID 105 (L): C 178.497 178.497 178.091 0.406 RESID 105 (L): CA 58.453 58.453 57.568 0.885 RESID 105 (L): CB 43.192 43.192 42.270 0.923 RESID 105 (L): H 7.926 7.926 8.234 -0.308 RESID 106 (K): N 115.836 115.836 116.273 -0.437 RESID 106 (K): HA 3.799 3.799 4.360 -0.561 RESID 106 (K): C 179.102 179.102 178.329 0.773 RESID 106 (K): CA 60.172 60.172 57.612 2.560 RESID 106 (K): CB 32.610 32.610 32.758 -0.148 RESID 106 (K): H 8.337 8.337 7.959 0.378 RESID 107 (H): N 119.620 119.620 120.239 -0.619 RESID 107 (H): HA 4.254 4.254 4.506 -0.252 RESID 107 (H): C 178.167 178.167 177.402 0.765 RESID 107 (H): CA 59.928 59.928 58.907 1.021 RESID 107 (H): CB 30.584 30.584 30.949 -0.365 RESID 107 (H): H 8.502 8.502 8.078 0.424 RESID 108 (V): N 118.595 118.595 118.162 0.433 RESID 108 (V): HA 3.656 3.656 3.816 -0.160 RESID 108 (V): C 178.608 178.608 176.388 2.220 RESID 108 (V): CA 66.356 66.356 65.746 0.610 RESID 108 (V): CB 32.315 32.315 30.336 1.979 RESID 108 (V): H 8.348 8.348 7.830 0.518 RESID 109 (L): N 116.755 116.755 116.090 0.665 RESID 109 (L): HA 4.144 4.144 4.050 0.094 RESID 109 (L): C 179.267 179.267 177.950 1.317 RESID 109 (L): CA 57.454 57.454 56.327 1.127 RESID 109 (L): CB 42.103 42.103 41.262 0.841 RESID 109 (L): H 8.251 8.251 7.209 1.042 RESID 110 (T): N 111.046 111.046 111.377 -0.331 RESID 110 (T): HA 4.256 4.256 4.264 -0.008 RESID 110 (T): C 175.897 175.897 175.362 0.535 RESID 110 (T): CA 64.465 64.465 62.931 1.534 RESID 110 (T): CB 69.431 69.431 69.348 0.083 RESID 110 (T): H 8.085 8.085 7.852 0.233 RESID 111 (S): N 117.074 117.074 117.829 -0.755 RESID 111 (S): HA 4.406 4.406 4.262 0.144 RESID 111 (S): C 175.051 175.051 175.450 -0.399 RESID 111 (S): CA 59.968 59.968 60.841 -0.873 RESID 111 (S): CB 63.391 63.391 63.609 -0.218 RESID 111 (S): H 7.681 7.681 7.566 0.115 RESID 112 (I): N 119.783 119.783 114.188 5.595 RESID 112 (I): HA 4.091 4.091 3.805 0.286 RESID 112 (I): C 177.040 177.040 174.738 2.302 RESID 112 (I): CA 62.524 62.524 61.892 0.632 RESID 112 (I): CB 38.344 38.344 34.742 3.603 RESID 112 (I): H 7.444 7.444 7.773 -0.329 RESID 113 (G): N 110.432 110.432 108.606 1.826 RESID 113 (G): C 174.442 174.442 174.206 0.236 RESID 113 (G): CA 45.643 45.643 44.423 1.220 RESID 113 (G): H 8.148 8.148 7.475 0.673 RESID 114 (E): N 120.374 120.374 123.030 -2.656 RESID 114 (E): HA 4.266 4.266 4.043 0.223 RESID 114 (E): C 176.556 176.556 176.403 0.153 RESID 114 (E): CA 56.773 56.773 56.916 -0.143 RESID 114 (E): CB 30.290 30.290 30.483 -0.192 RESID 114 (E): H 8.092 8.092 8.426 -0.334 RESID 115 (K): N 121.383 121.383 121.406 -0.023 RESID 115 (K): HA 4.335 4.335 4.007 0.328 RESID 115 (K): C 176.654 176.654 176.355 0.299 RESID 115 (K): CA 56.299 56.299 56.817 -0.518 RESID 115 (K): CB 32.839 32.839 32.331 0.508 RESID 115 (K): H 8.221 8.221 8.346 -0.125 RESID 116 (L): N 123.146 123.146 126.647 -3.501 RESID 116 (L): HA 4.421 4.421 4.428 -0.007 RESID 116 (L): C 177.677 177.677 177.029 0.648 RESID 116 (L): CA 55.320 55.320 54.611 0.709 RESID 116 (L): CB 42.309 42.309 43.502 -1.193 RESID 116 (L): H 8.265 8.265 8.127 0.138 RESID 117 (T): N 113.859 113.859 113.798 0.061 RESID 117 (T): HA 4.337 4.337 4.143 0.194 RESID 117 (T): C 174.535 174.535 175.596 -1.061 RESID 117 (T): CA 61.824 61.824 63.285 -1.461 RESID 117 (T): CB 70.096 70.096 69.528 0.568 RESID 117 (T): H 8.182 8.182 8.171 0.011 RESID 118 (D): N 122.049 122.049 126.846 -4.797 RESID 118 (D): HA 4.533 4.533 4.571 -0.038 RESID 118 (D): C 176.728 176.728 177.494 -0.766 RESID 118 (D): CA 55.218 55.218 57.090 -1.872 RESID 118 (D): CB 40.852 40.852 40.711 0.141 RESID 118 (D): H 8.367 8.367 8.783 -0.416 RESID 119 (A): N 123.432 123.432 119.761 3.671 RESID 119 (A): HA 4.219 4.219 4.238 -0.019 RESID 119 (A): C 178.486 178.486 178.093 0.393 RESID 119 (A): CA 53.433 53.433 53.181 0.252 RESID 119 (A): CB 19.075 19.075 18.149 0.926 RESID 119 (A): H 8.206 8.206 7.941 0.265 RESID 120 (E): N 118.592 118.592 118.483 0.109 RESID 120 (E): HA 4.182 4.182 4.037 0.145 RESID 120 (E): C 177.133 177.133 178.122 -0.989 RESID 120 (E): CA 57.105 57.105 58.920 -1.815 RESID 120 (E): CB 30.052 30.052 29.380 0.672 RESID 120 (E): H 8.187 8.187 7.682 0.505 RESID 121 (L): N 121.427 121.427 112.435 8.992 RESID 121 (L): HA 4.204 4.204 4.707 -0.503 RESID 121 (L): C 177.710 177.710 177.885 -0.175 RESID 121 (L): CA 55.752 55.752 55.882 -0.130 RESID 121 (L): CB 42.258 42.258 42.697 -0.439 RESID 121 (L): H 8.020 8.020 7.380 0.640 RESID 122 (E): N 119.850 119.850 119.858 -0.008 RESID 122 (E): HA 4.127 4.127 4.110 0.017 RESID 122 (E): C 176.518 176.518 175.245 1.273 RESID 122 (E): CA 57.014 57.014 57.288 -0.274 RESID 122 (E): CB 30.056 30.056 28.404 1.652 RESID 122 (E): H 8.118 8.118 8.024 0.094 RESID 123 (H): N 118.817 118.817 120.494 -1.677 RESID 123 (H): CA 56.259 56.259 55.568 0.691 RESID 123 (H): H 8.106 8.106 8.057 0.049 N HA C CA CB H RESID 3 (N): ----- 0.046 -1.163 -0.100 0.104 ----- RESID 4 (L): 1.524 0.406 -0.081 -1.824 1.548 -0.206 RESID 5 (T): 2.186 -0.176 0.150 0.165 -0.028 0.842 RESID 6 (E): -1.439 0.124 1.305 -0.020 0.376 0.083 RESID 7 (E): 0.162 0.150 0.106 0.965 0.451 0.321 RESID 8 (Q): 1.669 0.508 1.427 0.329 1.241 0.368 RESID 9 (I): 1.409 0.084 0.003 1.198 0.369 0.767 RESID 10 (A): -0.303 0.012 1.864 0.418 -0.133 -0.051 RESID 11 (E): 0.847 0.054 0.933 0.820 0.106 0.360 RESID 12 (F): -1.115 0.171 0.894 3.251 1.238 0.657 RESID 13 (K): 3.825 -0.522 1.176 0.592 -0.661 0.406 RESID 14 (E): 1.312 -0.268 1.056 0.981 -0.265 -0.206 RESID 15 (A): -3.763 0.003 -1.066 -0.383 0.487 0.004 RESID 16 (F): 0.455 -0.550 -0.041 1.241 0.942 0.007 RESID 17 (A): -1.978 0.053 0.251 0.277 -0.574 -0.350 RESID 18 (L): -3.235 0.016 0.043 -0.709 0.144 -0.541 RESID 19 (F): 0.933 -0.097 1.162 -0.931 1.517 -0.189 RESID 20 (D): -0.751 0.030 0.418 -2.598 -3.034 -0.081 RESID 21 (K): -1.114 -0.171 -0.039 0.396 -0.433 -0.920 RESID 22 (D): -1.282 0.047 0.627 -0.909 -0.892 0.085 RESID 23 (N): -0.061 0.056 -0.023 0.265 1.514 -0.125 RESID 24 (N): -0.254 0.158 0.974 -1.132 -0.499 -0.340 RESID 25 (G): 6.076 ----- 0.080 0.159 ----- 2.819 RESID 26 (S): -1.830 -0.303 -0.698 1.275 0.412 -0.053 RESID 27 (I): 1.675 0.584 0.911 -0.365 -1.774 1.844 RESID 28 (S): 5.212 -0.418 -0.338 1.475 0.820 0.919 RESID 29 (S): -2.227 -0.108 -0.067 1.249 -0.510 0.492 RESID 30 (S): -1.540 0.241 1.498 -0.749 -0.478 0.240 RESID 31 (E): 2.706 0.069 0.386 0.345 -0.116 -0.124 RESID 32 (L): 0.439 0.063 -0.030 0.202 0.122 0.332 RESID 33 (A): 0.290 -0.159 -0.177 0.604 0.364 0.233 RESID 34 (T): 0.032 -0.137 1.213 0.981 -0.029 0.021 RESID 35 (V): 2.233 -0.138 1.375 0.824 -0.726 0.073 RESID 36 (M): -1.518 -0.271 0.137 2.698 1.338 0.770 RESID 37 (R): 0.418 0.497 2.719 -0.049 0.834 0.316 RESID 38 (S): 4.669 0.113 -2.010 1.530 -0.261 0.813 RESID 39 (L): -0.716 0.393 -1.429 -2.962 -0.293 -0.122 RESID 40 (G): 2.786 ----- 0.314 0.264 ----- 0.104 RESID 41 (L): 1.897 -0.149 0.235 0.257 -0.893 0.198 RESID 42 (S): 1.663 -0.026 ----- -0.897 -0.681 0.349 RESID 43 (P): ----- -0.010 0.663 -0.049 -0.695 ----- RESID 44 (S): 0.143 -0.018 -0.616 -0.464 0.607 0.656 RESID 45 (E): -5.269 0.112 0.877 0.183 -0.530 -0.174 RESID 46 (A): -0.906 -0.104 0.575 0.688 0.026 0.262 RESID 47 (E): -0.670 -0.022 1.362 -0.005 0.571 -0.626 RESID 48 (V): 0.723 -0.319 -0.239 1.506 0.362 -0.461 RESID 49 (N): 1.295 -0.104 1.275 0.582 0.104 0.457 RESID 50 (D): -0.244 -0.074 1.039 0.939 -1.235 1.104 RESID 51 (L): 0.866 0.117 -0.882 0.208 -0.029 0.299 RESID 52 (M): 2.282 -0.085 -0.275 0.193 -1.028 -0.191 RESID 53 (N): -2.945 0.168 0.314 -1.083 -0.352 0.280 RESID 54 (E): -0.162 0.186 -1.998 -1.190 0.244 0.051 RESID 55 (I): -0.224 0.104 -0.091 -1.302 2.002 0.118 RESID 56 (D): -1.049 -0.215 -0.544 0.081 -0.257 0.424 RESID 57 (V): 3.335 -0.013 0.473 1.049 0.922 -0.233 RESID 58 (D): -1.590 -0.052 0.832 -0.133 -1.445 0.189 RESID 59 (G): -0.666 ----- -0.188 1.784 ----- -0.573 RESID 60 (N): 0.899 0.223 1.026 -0.284 -1.729 -0.114 RESID 61 (H): 5.341 -0.585 -1.034 -0.691 0.258 1.493 RESID 62 (Q): -3.910 -0.511 -0.068 -0.711 -0.530 -1.268 RESID 63 (I): -1.720 0.442 0.453 1.542 1.917 0.447 RESID 64 (E): 0.824 0.214 0.372 2.106 -1.014 0.237 RESID 65 (F): 0.376 -0.247 0.487 1.093 -1.340 0.276 RESID 66 (S): -1.142 -0.555 1.290 0.624 -1.788 1.018 RESID 67 (E): -0.234 0.106 0.012 -1.294 -0.459 -0.958 RESID 68 (F): 2.883 -0.294 -1.498 -0.069 1.232 -0.613 RESID 69 (L): 0.789 -0.120 1.647 0.088 0.087 1.264 RESID 70 (A): 0.551 -0.212 0.844 0.704 -0.850 -0.062 RESID 71 (L): -0.620 -0.004 0.263 0.445 0.598 -0.562 RESID 72 (M): -2.468 0.066 ----- -2.079 -1.150 0.263 RESID 73 (S): ----- 0.056 -1.393 0.413 0.513 0.537 RESID 74 (R): 1.148 0.393 -0.759 -2.614 0.612 0.049 RESID 75 (Q): 2.529 ----- ----- ----- 1.766 0.243 RESID 77 (K): ----- 0.426 -1.028 -2.928 1.290 ----- RESID 78 (S): 2.693 -0.041 -0.008 1.968 2.099 0.224 RESID 79 (N): -1.804 0.181 -1.114 -1.770 0.298 0.834 RESID 80 (D): 1.269 0.193 1.836 -0.758 0.731 -0.302 RESID 81 (S): 3.882 -0.083 2.085 1.856 -1.066 0.558 RESID 82 (E): -0.882 0.139 -0.070 -0.732 -0.006 -0.021 RESID 83 (Q): -1.957 -0.037 -0.786 -0.420 0.817 -0.482 RESID 84 (E): 2.148 -0.040 -0.586 -1.928 1.143 -0.032 RESID 85 (L): 2.526 0.104 ----- -1.281 0.941 0.789 RESID 86 (L): 2.582 0.081 ----- -1.250 0.385 0.664 RESID 87 (E): 3.937 -0.183 ----- 1.038 -0.480 0.613 RESID 88 (A): -1.701 -0.566 -0.270 1.137 -0.951 0.659 RESID 89 (F): -4.952 0.557 0.835 1.704 0.155 -0.183 RESID 90 (K): -0.110 -0.250 0.106 2.328 -0.306 0.257 RESID 91 (V): -4.205 0.129 -0.900 -1.083 -0.256 0.158 RESID 92 (F): 2.131 0.071 ----- 2.380 1.701 0.441 RESID 93 (D): -5.051 -0.329 0.553 -0.468 -1.678 -0.297 RESID 94 (K): 1.193 -0.049 -0.205 -0.231 -0.372 -0.298 RESID 95 (N): -1.512 0.214 0.311 -1.607 -1.040 -0.035 RESID 96 (G): 0.464 ----- 0.403 1.413 ----- -0.155 RESID 97 (D): -2.174 -0.135 -0.336 -0.947 -1.497 -0.598 RESID 98 (G): 5.575 ----- -1.572 0.364 ----- 2.095 RESID 99 (L): -2.231 0.086 1.215 -1.299 -0.303 0.454 RESID 100 (I): 6.918 -0.297 -0.209 1.407 -2.292 1.259 RESID 101 (S): 3.099 -0.086 -0.544 -0.643 -0.848 0.726 RESID 102 (A): -0.082 -0.821 -0.305 0.048 -0.932 -0.446 RESID 103 (A): -1.900 -0.048 1.883 0.279 0.319 -0.230 RESID 104 (E): 2.192 -0.124 0.011 1.120 -1.036 0.326 RESID 105 (L): -1.772 0.011 0.406 0.885 0.923 -0.308 RESID 106 (K): -0.437 -0.561 0.773 2.560 -0.148 0.378 RESID 107 (H): -0.619 -0.252 0.765 1.021 -0.365 0.424 RESID 108 (V): 0.433 -0.160 2.220 0.610 1.979 0.518 RESID 109 (L): 0.665 0.094 1.317 1.127 0.841 1.042 RESID 110 (T): -0.331 -0.008 0.535 1.534 0.083 0.233 RESID 111 (S): -0.755 0.144 -0.399 -0.873 -0.218 0.115 RESID 112 (I): 5.595 0.286 2.302 0.632 3.603 -0.329 RESID 113 (G): 1.826 ----- 0.236 1.220 ----- 0.673 RESID 114 (E): -2.656 0.223 0.153 -0.143 -0.192 -0.334 RESID 115 (K): -0.023 0.328 0.299 -0.518 0.508 -0.125 RESID 116 (L): -3.501 -0.007 0.648 0.709 -1.193 0.138 RESID 117 (T): 0.061 0.194 -1.061 -1.461 0.568 0.011 RESID 118 (D): -4.797 -0.038 -0.766 -1.872 0.141 -0.416 RESID 119 (A): 3.671 -0.019 0.393 0.252 0.926 0.265 RESID 120 (E): 0.109 0.145 -0.989 -1.815 0.672 0.505 RESID 121 (L): 8.992 -0.503 -0.175 -0.130 -0.439 0.640 RESID 122 (E): -0.008 0.017 1.273 -0.274 1.652 0.094 RESID 123 (H): -1.677 ----- ----- 0.691 ----- 0.049 DATA CS_STAT_INFO N RMS: 2.558 ppm Count: 116 Average Difference: -0.330 +/- 2.547 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 125 Average Difference: -0.002 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 112 Average Difference: -0.246 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 120 Average Difference: -0.132 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 114 Average Difference: -0.048 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 117 Average Difference: -0.209 +/- 0.586 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.595 -0.088 RESID 2 (S): CA 58.342 58.342 59.034 -0.692 RESID 2 (S): CB 63.883 63.883 63.124 0.759 RESID 3 (N): HA 4.764 4.764 4.790 -0.026 RESID 3 (N): C 174.784 174.784 173.374 1.410 RESID 3 (N): CA 53.125 53.125 52.322 0.803 RESID 3 (N): CB 38.893 38.893 39.984 -1.091 RESID 4 (L): N 121.466 121.466 120.691 0.775 RESID 4 (L): HA 4.700 4.700 4.671 0.029 RESID 4 (L): C 177.665 177.665 176.930 0.735 RESID 4 (L): CA 54.512 54.512 55.490 -0.978 RESID 4 (L): CB 43.639 43.639 42.599 1.040 RESID 4 (L): H 8.097 8.097 8.566 -0.469 RESID 5 (T): N 112.990 112.990 112.536 0.454 RESID 5 (T): HA 4.481 4.481 4.668 -0.187 RESID 5 (T): C 175.474 175.474 175.506 -0.032 RESID 5 (T): CA 60.528 60.528 60.088 0.440 RESID 5 (T): CB 71.244 71.244 71.438 -0.194 RESID 5 (T): H 8.778 8.778 7.530 1.248 RESID 6 (E): N 120.343 120.343 119.130 1.213 RESID 6 (E): HA 4.002 4.002 3.966 0.036 RESID 6 (E): C 179.568 179.568 178.483 1.085 RESID 6 (E): CA 60.176 60.176 59.884 0.292 RESID 6 (E): CB 29.225 29.225 29.148 0.076 RESID 6 (E): H 9.078 9.078 9.015 0.063 RESID 7 (E): N 119.544 119.544 120.537 -0.993 RESID 7 (E): HA 4.111 4.111 4.072 0.039 RESID 7 (E): C 179.170 179.170 178.855 0.315 RESID 7 (E): CA 60.037 60.037 59.088 0.949 RESID 7 (E): CB 29.117 29.117 29.018 0.099 RESID 7 (E): H 8.820 8.820 7.617 1.203 RESID 8 (Q): N 119.824 119.824 119.022 0.802 RESID 8 (Q): HA 4.164 4.164 3.707 0.457 RESID 8 (Q): C 179.652 179.652 178.590 1.062 RESID 8 (Q): CA 58.752 58.752 58.666 0.086 RESID 8 (Q): CB 29.739 29.739 28.536 1.203 RESID 8 (Q): H 7.812 7.812 7.600 0.212 RESID 9 (I): N 120.978 120.978 119.247 1.731 RESID 9 (I): HA 3.852 3.852 3.970 -0.118 RESID 9 (I): C 177.899 177.899 178.016 -0.117 RESID 9 (I): CA 66.576 66.576 65.346 1.230 RESID 9 (I): CB 37.989 37.989 37.910 0.079 RESID 9 (I): H 8.634 8.634 8.637 -0.003 RESID 10 (A): N 121.528 121.528 121.405 0.123 RESID 10 (A): HA 4.106 4.106 4.136 -0.030 RESID 10 (A): C 180.886 180.886 179.711 1.175 RESID 10 (A): CA 55.418 55.418 54.959 0.459 RESID 10 (A): CB 17.775 17.775 17.958 -0.183 RESID 10 (A): H 8.142 8.142 7.881 0.261 RESID 11 (E): N 118.807 118.807 118.745 0.062 RESID 11 (E): HA 4.214 4.214 4.176 0.038 RESID 11 (E): C 180.292 180.292 178.894 1.398 RESID 11 (E): CA 59.364 59.364 58.883 0.481 RESID 11 (E): CB 29.788 29.788 29.666 0.122 RESID 11 (E): H 7.810 7.810 8.211 -0.401 RESID 12 (F): N 118.671 118.671 119.349 -0.678 RESID 12 (F): HA 4.647 4.647 4.575 0.072 RESID 12 (F): C 179.032 179.032 178.250 0.782 RESID 12 (F): CA 63.160 63.160 59.936 3.224 RESID 12 (F): CB 39.015 39.015 38.222 0.793 RESID 12 (F): H 8.432 8.432 8.025 0.407 RESID 13 (K): N 123.536 123.536 119.533 4.003 RESID 13 (K): HA 3.840 3.840 3.697 0.143 RESID 13 (K): C 179.114 179.114 179.151 -0.037 RESID 13 (K): CA 60.088 60.088 60.138 -0.050 RESID 13 (K): CB 31.652 31.652 32.028 -0.376 RESID 13 (K): H 8.981 8.981 8.247 0.734 RESID 14 (E): N 119.691 119.691 118.727 0.964 RESID 14 (E): HA 4.097 4.097 4.340 -0.243 RESID 14 (E): C 179.285 179.285 178.652 0.633 RESID 14 (E): CA 59.245 59.245 58.386 0.859 RESID 14 (E): CB 29.641 29.641 29.918 -0.277 RESID 14 (E): H 7.737 7.737 7.745 -0.008 RESID 15 (A): N 120.127 120.127 123.140 -3.013 RESID 15 (A): HA 4.167 4.167 4.243 -0.076 RESID 15 (A): C 178.607 178.607 179.177 -0.570 RESID 15 (A): CA 55.059 55.059 55.162 -0.103 RESID 15 (A): CB 19.131 19.131 18.711 0.420 RESID 15 (A): H 7.747 7.747 7.937 -0.190 RESID 16 (F): N 119.058 119.058 118.343 0.715 RESID 16 (F): HA 3.307 3.307 3.836 -0.529 RESID 16 (F): C 177.236 177.236 176.690 0.546 RESID 16 (F): CA 61.705 61.705 60.002 1.703 RESID 16 (F): CB 39.752 39.752 38.985 0.767 RESID 16 (F): H 8.908 8.908 8.688 0.220 RESID 17 (A): N 119.352 119.352 121.993 -2.641 RESID 17 (A): HA 4.123 4.123 4.202 -0.079 RESID 17 (A): C 178.680 178.680 178.954 -0.274 RESID 17 (A): CA 54.539 54.539 54.810 -0.271 RESID 17 (A): CB 18.215 18.215 18.212 0.003 RESID 17 (A): H 7.877 7.877 7.553 0.324 RESID 18 (L): N 115.281 115.281 117.293 -2.012 RESID 18 (L): HA 4.055 4.055 4.054 0.001 RESID 18 (L): C 178.393 178.393 177.954 0.439 RESID 18 (L): CA 56.642 56.642 57.425 -0.783 RESID 18 (L): CB 41.743 41.743 41.285 0.458 RESID 18 (L): H 7.369 7.369 8.339 -0.970 RESID 19 (F): N 115.719 115.719 114.583 1.136 RESID 19 (F): HA 4.209 4.209 4.376 -0.167 RESID 19 (F): C 176.704 176.704 176.277 0.427 RESID 19 (F): CA 59.233 59.233 59.608 -0.375 RESID 19 (F): CB 41.670 41.670 40.138 1.532 RESID 19 (F): H 7.468 7.468 8.011 -0.543 RESID 20 (D): N 117.209 117.209 120.020 -2.811 RESID 20 (D): HA 4.461 4.461 4.539 -0.078 RESID 20 (D): C 176.557 176.557 176.363 0.194 RESID 20 (D): CA 52.245 52.245 55.571 -3.326 RESID 20 (D): CB 39.147 39.147 41.884 -2.737 RESID 20 (D): H 7.488 7.488 8.196 -0.708 RESID 21 (K): N 124.086 124.086 125.460 -1.374 RESID 21 (K): HA 3.998 3.998 4.215 -0.217 RESID 21 (K): C 177.844 177.844 177.441 0.403 RESID 21 (K): CA 58.308 58.308 58.115 0.193 RESID 21 (K): CB 32.452 32.452 32.806 -0.354 RESID 21 (K): H 7.376 7.376 8.674 -1.298 RESID 22 (D): N 114.097 114.097 115.270 -1.173 RESID 22 (D): HA 4.604 4.604 4.552 0.052 RESID 22 (D): C 176.349 176.349 176.328 0.021 RESID 22 (D): CA 52.703 52.703 53.420 -0.717 RESID 22 (D): CB 39.355 39.355 40.619 -1.264 RESID 22 (D): H 8.113 8.113 8.283 -0.170 RESID 23 (N): N 115.562 115.562 118.517 -2.955 RESID 23 (N): HA 4.395 4.395 4.514 -0.119 RESID 23 (N): C 174.864 174.864 174.836 0.028 RESID 23 (N): CA 54.400 54.400 53.421 0.979 RESID 23 (N): CB 37.924 37.924 37.474 0.450 RESID 23 (N): H 8.048 8.048 8.605 -0.557 RESID 24 (N): N 117.615 117.615 118.143 -0.528 RESID 24 (N): HA 4.835 4.835 4.731 0.104 RESID 24 (N): C 177.445 177.445 176.257 1.188 RESID 24 (N): CA 52.415 52.415 53.407 -0.992 RESID 24 (N): CB 38.481 38.481 39.655 -1.174 RESID 24 (N): H 8.517 8.517 8.933 -0.416 RESID 25 (G): N 114.308 114.308 108.617 5.691 RESID 25 (G): C 173.105 173.105 173.051 0.054 RESID 25 (G): CA 45.480 45.480 45.074 0.406 RESID 25 (G): H 10.729 10.729 8.819 1.910 RESID 26 (S): N 113.267 113.267 116.271 -3.004 RESID 26 (S): HA 5.330 5.330 5.668 -0.338 RESID 26 (S): C 172.610 172.610 174.001 -1.391 RESID 26 (S): CA 57.375 57.375 56.373 1.002 RESID 26 (S): CB 66.504 66.504 65.066 1.438 RESID 26 (S): H 7.773 7.773 7.952 -0.179 RESID 27 (I): N 127.124 127.124 125.733 1.391 RESID 27 (I): HA 4.888 4.888 4.684 0.204 RESID 27 (I): C 175.876 175.876 175.852 0.024 RESID 27 (I): CA 60.036 60.036 60.294 -0.258 RESID 27 (I): CB 38.896 38.896 40.645 -1.749 RESID 27 (I): H 9.848 9.848 8.556 1.292 RESID 28 (S): N 124.825 124.825 120.396 4.429 RESID 28 (S): HA 4.771 4.771 5.100 -0.329 RESID 28 (S): C 175.395 175.395 175.749 -0.354 RESID 28 (S): CA 56.680 56.680 56.331 0.349 RESID 28 (S): CB 66.154 66.154 65.861 0.293 RESID 28 (S): H 9.347 9.347 8.461 0.886 RESID 29 (S): N 116.882 116.882 120.879 -3.997 RESID 29 (S): HA 4.144 4.144 4.082 0.062 RESID 29 (S): C 176.516 176.516 176.202 0.314 RESID 29 (S): CA 62.634 62.634 62.086 0.548 RESID 29 (S): CB 62.227 62.227 62.877 -0.650 RESID 29 (S): H 9.604 9.604 9.104 0.500 RESID 30 (S): N 116.141 116.141 118.838 -2.697 RESID 30 (S): HA 4.327 4.327 4.109 0.218 RESID 30 (S): C 177.965 177.965 176.544 1.421 RESID 30 (S): CA 61.341 61.341 62.851 -1.510 RESID 30 (S): CB 62.429 62.429 62.870 -0.441 RESID 30 (S): H 8.184 8.184 8.605 -0.421 RESID 31 (E): N 124.933 124.933 121.834 3.099 RESID 31 (E): HA 4.091 4.091 4.093 -0.002 RESID 31 (E): C 179.355 179.355 179.098 0.257 RESID 31 (E): CA 59.442 59.442 59.194 0.248 RESID 31 (E): CB 29.335 29.335 29.358 -0.023 RESID 31 (E): H 7.973 7.973 8.575 -0.602 RESID 32 (L): N 120.778 120.778 120.246 0.532 RESID 32 (L): HA 4.167 4.167 4.139 0.028 RESID 32 (L): C 178.364 178.364 178.556 -0.192 RESID 32 (L): CA 58.347 58.347 57.628 0.719 RESID 32 (L): CB 42.111 42.111 42.059 0.052 RESID 32 (L): H 8.616 8.616 8.424 0.192 RESID 33 (A): N 120.423 120.423 121.168 -0.745 RESID 33 (A): HA 3.876 3.876 3.911 -0.035 RESID 33 (A): C 179.394 179.394 179.340 0.054 RESID 33 (A): CA 55.788 55.788 55.271 0.517 RESID 33 (A): CB 18.518 18.518 18.028 0.490 RESID 33 (A): H 8.688 8.688 8.534 0.154 RESID 34 (T): N 114.299 114.299 114.582 -0.283 RESID 34 (T): HA 3.902 3.902 3.935 -0.033 RESID 34 (T): C 177.161 177.161 176.684 0.477 RESID 34 (T): CA 67.173 67.173 66.863 0.310 RESID 34 (T): CB 68.712 68.712 68.736 -0.024 RESID 34 (T): H 8.219 8.219 8.237 -0.018 RESID 35 (V): N 122.638 122.638 120.671 1.967 RESID 35 (V): HA 3.584 3.584 3.732 -0.148 RESID 35 (V): C 178.403 178.403 177.534 0.869 RESID 35 (V): CA 66.884 66.884 65.966 0.918 RESID 35 (V): CB 31.361 31.361 31.620 -0.259 RESID 35 (V): H 7.791 7.791 7.792 -0.001 RESID 36 (M): N 117.307 117.307 119.402 -2.095 RESID 36 (M): HA 3.906 3.906 4.098 -0.192 RESID 36 (M): C 178.456 178.456 178.289 0.167 RESID 36 (M): CA 59.787 59.787 58.810 0.977 RESID 36 (M): CB 32.548 32.548 31.771 0.777 RESID 36 (M): H 8.308 8.308 7.988 0.320 RESID 37 (R): N 118.384 118.384 117.365 1.019 RESID 37 (R): HA 4.757 4.757 4.311 0.446 RESID 37 (R): C 181.371 181.371 178.166 3.205 RESID 37 (R): CA 58.887 58.887 58.659 0.228 RESID 37 (R): CB 30.098 30.098 29.466 0.632 RESID 37 (R): H 8.634 8.634 8.476 0.158 RESID 38 (S): N 118.916 118.916 112.196 6.720 RESID 38 (S): HA 4.339 4.339 4.301 0.038 RESID 38 (S): C 174.705 174.705 175.532 -0.827 RESID 38 (S): CA 61.793 61.793 59.360 2.433 RESID 38 (S): CB 62.713 62.713 63.158 -0.445 RESID 38 (S): H 8.226 8.226 7.442 0.784 RESID 39 (L): N 119.948 119.948 120.101 -0.153 RESID 39 (L): HA 4.296 4.296 3.978 0.318 RESID 39 (L): C 176.723 176.723 177.462 -0.739 RESID 39 (L): CA 54.560 54.560 57.108 -2.548 RESID 39 (L): CB 41.989 41.989 42.475 -0.486 RESID 39 (L): H 7.331 7.331 7.650 -0.319 RESID 40 (G): N 105.997 105.997 102.212 3.785 RESID 40 (G): C 174.405 174.405 173.984 0.421 RESID 40 (G): CA 45.188 45.188 44.888 0.300 RESID 40 (G): H 7.889 7.889 7.948 -0.059 RESID 41 (L): N 120.071 120.071 117.943 2.128 RESID 41 (L): HA 4.486 4.486 5.060 -0.574 RESID 41 (L): C 175.829 175.829 174.838 0.991 RESID 41 (L): CA 54.187 54.187 53.041 1.146 RESID 41 (L): CB 42.573 42.573 43.999 -1.426 RESID 41 (L): H 7.592 7.592 7.539 0.053 RESID 42 (S): N 112.869 112.869 115.494 -2.625 RESID 42 (S): HA 4.797 4.797 4.861 -0.064 RESID 42 (S): CA 54.960 54.960 55.911 -0.951 RESID 42 (S): CB 63.177 63.177 63.734 -0.557 RESID 42 (S): H 8.761 8.761 8.436 0.325 RESID 43 (P): HA 4.708 4.708 4.517 0.191 RESID 43 (P): C 177.533 177.533 175.969 1.564 RESID 43 (P): CA 62.175 62.175 62.418 -0.243 RESID 43 (P): CB 31.874 31.874 32.390 -0.516 RESID 44 (S): N 119.089 119.089 118.198 0.891 RESID 44 (S): HA 4.574 4.574 4.514 0.060 RESID 44 (S): C 174.803 174.803 175.835 -1.032 RESID 44 (S): CA 56.786 56.786 57.600 -0.814 RESID 44 (S): CB 65.387 65.387 64.556 0.831 RESID 44 (S): H 9.014 9.014 8.326 0.688 RESID 45 (E): N 121.343 121.343 125.145 -3.802 RESID 45 (E): HA 3.944 3.944 3.848 0.096 RESID 45 (E): C 178.978 178.978 178.272 0.706 RESID 45 (E): CA 60.106 60.106 60.338 -0.232 RESID 45 (E): CB 29.303 29.303 29.675 -0.372 RESID 45 (E): H 8.925 8.925 8.989 -0.064 RESID 46 (A): N 120.822 120.822 121.662 -0.840 RESID 46 (A): HA 4.146 4.146 4.131 0.015 RESID 46 (A): C 179.782 179.782 179.435 0.347 RESID 46 (A): CA 55.086 55.086 55.032 0.054 RESID 46 (A): CB 18.256 18.256 17.576 0.680 RESID 46 (A): H 8.339 8.339 8.279 0.060 RESID 47 (E): N 118.432 118.432 117.764 0.668 RESID 47 (E): HA 4.074 4.074 4.062 0.012 RESID 47 (E): C 180.222 180.222 178.997 1.225 RESID 47 (E): CA 59.209 59.209 59.180 0.029 RESID 47 (E): CB 29.885 29.885 29.003 0.882 RESID 47 (E): H 7.759 7.759 8.587 -0.828 RESID 48 (V): N 120.023 120.023 119.270 0.753 RESID 48 (V): HA 3.498 3.498 3.656 -0.158 RESID 48 (V): C 177.380 177.380 177.569 -0.189 RESID 48 (V): CA 67.258 67.258 65.999 1.259 RESID 48 (V): CB 31.361 31.361 31.350 0.011 RESID 48 (V): H 8.174 8.174 8.370 -0.196 RESID 49 (N): N 118.475 118.475 119.050 -0.575 RESID 49 (N): HA 4.405 4.405 4.388 0.017 RESID 49 (N): C 177.352 177.352 177.237 0.115 RESID 49 (N): CA 56.710 56.710 56.694 0.016 RESID 49 (N): CB 38.270 38.270 38.336 -0.066 RESID 49 (N): H 8.208 8.208 8.419 -0.211 RESID 50 (D): N 120.147 120.147 120.716 -0.569 RESID 50 (D): HA 4.482 4.482 4.442 0.040 RESID 50 (D): C 178.973 178.973 178.387 0.586 RESID 50 (D): CA 57.440 57.440 56.978 0.462 RESID 50 (D): CB 40.180 40.180 40.911 -0.731 RESID 50 (D): H 8.400 8.400 7.762 0.638 RESID 51 (L): N 121.706 121.706 119.011 2.695 RESID 51 (L): HA 4.108 4.108 4.140 -0.032 RESID 51 (L): C 178.796 178.796 178.480 0.316 RESID 51 (L): CA 58.132 58.132 57.131 1.001 RESID 51 (L): CB 41.890 41.890 41.899 -0.009 RESID 51 (L): H 7.830 7.830 8.122 -0.292 RESID 52 (M): N 117.267 117.267 117.692 -0.425 RESID 52 (M): HA 4.145 4.145 4.241 -0.096 RESID 52 (M): C 178.260 178.260 178.808 -0.548 RESID 52 (M): CA 57.418 57.418 57.050 0.368 RESID 52 (M): CB 30.089 30.089 31.129 -1.040 RESID 52 (M): H 8.601 8.601 8.688 -0.087 RESID 53 (N): N 115.368 115.368 118.412 -3.044 RESID 53 (N): HA 4.573 4.573 4.465 0.108 RESID 53 (N): C 176.890 176.890 176.726 0.164 RESID 53 (N): CA 55.332 55.332 56.137 -0.805 RESID 53 (N): CB 38.154 38.154 38.426 -0.272 RESID 53 (N): H 8.239 8.239 8.174 0.065 RESID 54 (E): N 117.437 117.437 118.258 -0.821 RESID 54 (E): HA 4.250 4.250 4.115 0.135 RESID 54 (E): C 177.019 177.019 178.088 -1.069 RESID 54 (E): CA 57.687 57.687 58.448 -0.761 RESID 54 (E): CB 30.093 30.093 29.847 0.246 RESID 54 (E): H 7.625 7.625 7.639 -0.014 RESID 55 (I): N 117.098 117.098 116.912 0.186 RESID 55 (I): HA 3.901 3.901 3.785 0.116 RESID 55 (I): C 176.027 176.027 176.252 -0.225 RESID 55 (I): CA 62.637 62.637 63.927 -1.290 RESID 55 (I): CB 40.036 40.036 38.079 1.957 RESID 55 (I): H 7.496 7.496 7.434 0.062 RESID 56 (D): N 118.367 118.367 119.937 -1.570 RESID 56 (D): HA 4.417 4.417 4.756 -0.339 RESID 56 (D): C 175.761 175.761 176.122 -0.361 RESID 56 (D): CA 54.407 54.407 54.442 -0.035 RESID 56 (D): CB 41.233 41.233 41.466 -0.233 RESID 56 (D): H 8.329 8.329 7.842 0.487 RESID 57 (V): N 126.262 126.262 122.348 3.914 RESID 57 (V): HA 4.006 4.006 3.976 0.030 RESID 57 (V): C 177.253 177.253 176.372 0.881 RESID 57 (V): CA 64.225 64.225 64.003 0.222 RESID 57 (V): CB 33.186 33.186 32.434 0.752 RESID 57 (V): H 8.116 8.116 8.503 -0.387 RESID 58 (D): N 116.896 116.896 118.562 -1.666 RESID 58 (D): HA 4.572 4.572 4.594 -0.022 RESID 58 (D): C 177.670 177.670 176.577 1.093 RESID 58 (D): CA 53.805 53.805 53.932 -0.127 RESID 58 (D): CB 39.993 39.993 41.562 -1.569 RESID 58 (D): H 8.356 8.356 8.034 0.322 RESID 59 (G): N 107.989 107.989 108.709 -0.720 RESID 59 (G): C 174.661 174.661 174.496 0.165 RESID 59 (G): CA 47.079 47.079 45.228 1.851 RESID 59 (G): H 7.622 7.622 8.121 -0.499 RESID 60 (N): N 118.703 118.703 118.570 0.133 RESID 60 (N): HA 4.542 4.542 4.550 -0.008 RESID 60 (N): C 175.787 175.787 174.371 1.416 RESID 60 (N): CA 52.283 52.283 51.944 0.339 RESID 60 (N): CB 37.184 37.184 38.921 -1.737 RESID 60 (N): H 8.096 8.096 8.404 -0.308 RESID 61 (H): N 117.475 117.475 113.488 3.987 RESID 61 (H): HA 3.868 3.868 4.243 -0.375 RESID 61 (H): C 172.407 172.407 173.444 -1.037 RESID 61 (H): CA 56.428 56.428 57.458 -1.030 RESID 61 (H): CB 26.973 26.973 26.220 0.753 RESID 61 (H): H 9.998 9.998 7.711 2.287 RESID 62 (Q): N 112.629 112.629 116.091 -3.462 RESID 62 (Q): HA 4.809 4.809 5.284 -0.475 RESID 62 (Q): C 174.654 174.654 174.580 0.074 RESID 62 (Q): CA 53.808 53.808 54.567 -0.759 RESID 62 (Q): CB 32.125 32.125 32.731 -0.606 RESID 62 (Q): H 7.541 7.541 8.534 -0.993 RESID 63 (I): N 123.800 123.800 125.645 -1.845 RESID 63 (I): HA 5.046 5.046 4.674 0.372 RESID 63 (I): C 176.626 176.626 176.260 0.366 RESID 63 (I): CA 59.893 59.893 58.216 1.677 RESID 63 (I): CB 39.180 39.180 37.872 1.308 RESID 63 (I): H 9.312 9.312 8.758 0.554 RESID 64 (E): N 128.941 128.941 127.165 1.776 RESID 64 (E): HA 4.976 4.976 5.175 -0.199 RESID 64 (E): C 178.001 178.001 177.884 0.117 RESID 64 (E): CA 57.720 57.720 54.451 3.269 RESID 64 (E): CB 31.228 31.228 32.451 -1.223 RESID 64 (E): H 8.846 8.846 8.799 0.047 RESID 65 (F): N 124.119 124.119 124.191 -0.072 RESID 65 (F): HA 3.526 3.526 4.193 -0.667 RESID 65 (F): C 176.981 176.981 176.643 0.338 RESID 65 (F): CA 62.264 62.264 61.453 0.811 RESID 65 (F): CB 37.824 37.824 39.130 -1.306 RESID 65 (F): H 9.488 9.488 8.992 0.496 RESID 66 (S): N 112.445 112.445 114.575 -2.130 RESID 66 (S): HA 3.667 3.667 4.045 -0.378 RESID 66 (S): C 177.385 177.385 176.236 1.149 RESID 66 (S): CA 61.503 61.503 61.578 -0.075 RESID 66 (S): CB 61.285 61.285 62.653 -1.368 RESID 66 (S): H 8.972 8.972 8.341 0.631 RESID 67 (E): N 122.775 122.775 122.038 0.737 RESID 67 (E): HA 4.120 4.120 3.961 0.159 RESID 67 (E): C 178.567 178.567 178.702 -0.135 RESID 67 (E): CA 57.843 57.843 59.548 -1.705 RESID 67 (E): CB 29.249 29.249 29.485 -0.236 RESID 67 (E): H 6.799 6.799 8.380 -1.581 RESID 68 (F): N 123.231 123.231 119.072 4.159 RESID 68 (F): HA 3.831 3.831 3.986 -0.155 RESID 68 (F): C 175.936 175.936 177.121 -1.185 RESID 68 (F): CA 61.116 61.116 61.298 -0.182 RESID 68 (F): CB 40.215 40.215 39.059 1.155 RESID 68 (F): H 8.176 8.176 8.462 -0.286 RESID 69 (L): N 118.554 118.554 118.389 0.165 RESID 69 (L): HA 3.166 3.166 3.371 -0.205 RESID 69 (L): C 179.074 179.074 178.663 0.411 RESID 69 (L): CA 57.132 57.132 57.222 -0.090 RESID 69 (L): CB 41.266 41.266 41.245 0.021 RESID 69 (L): H 8.626 8.626 7.203 1.423 RESID 70 (A): N 120.878 120.878 122.587 -1.709 RESID 70 (A): HA 3.885 3.885 3.869 0.016 RESID 70 (A): C 179.914 179.914 179.437 0.477 RESID 70 (A): CA 54.970 54.970 54.679 0.291 RESID 70 (A): CB 17.777 17.777 18.055 -0.278 RESID 70 (A): H 7.322 7.322 7.929 -0.607 RESID 71 (L): N 118.871 118.871 116.158 2.713 RESID 71 (L): HA 3.928 3.928 3.590 0.338 RESID 71 (L): C 178.009 178.009 179.134 -1.125 RESID 71 (L): CA 57.744 57.744 57.441 0.303 RESID 71 (L): CB 41.412 41.412 41.099 0.313 RESID 71 (L): H 7.219 7.219 7.652 -0.433 RESID 72 (M): N 113.480 113.480 114.821 -1.341 RESID 72 (M): HA 4.165 4.165 4.234 -0.069 RESID 72 (M): CA 55.413 55.413 57.296 -1.883 RESID 72 (M): CB 31.199 31.199 33.279 -2.080 RESID 72 (M): H 7.486 7.486 7.938 -0.452 RESID 73 (S): HA 4.337 4.337 4.141 0.196 RESID 73 (S): C 174.241 174.241 175.266 -1.025 RESID 73 (S): CA 59.132 59.132 60.556 -1.424 RESID 73 (S): CB 63.649 63.649 63.140 0.509 RESID 73 (S): H 7.699 7.699 7.864 -0.165 RESID 74 (R): N 121.213 121.213 118.363 2.850 RESID 74 (R): HA 4.211 4.211 4.211 -0.000 RESID 74 (R): C 175.638 175.638 176.705 -1.067 RESID 74 (R): CA 56.850 56.850 57.018 -0.168 RESID 74 (R): CB 30.672 30.672 30.860 -0.188 RESID 74 (R): H 7.400 7.400 7.373 0.027 RESID 75 (Q): N 118.914 118.914 120.490 -1.576 RESID 75 (Q): CB 29.315 29.315 27.369 1.946 RESID 75 (Q): H 8.090 8.090 8.120 -0.030 RESID 77 (K): HA 4.387 4.387 4.167 0.220 RESID 77 (K): C 176.410 176.410 175.739 0.671 RESID 77 (K): CA 56.042 56.042 58.075 -2.033 RESID 77 (K): CB 33.157 33.157 32.714 0.443 RESID 78 (S): N 116.257 116.257 115.162 1.095 RESID 78 (S): HA 4.422 4.422 4.486 -0.064 RESID 78 (S): C 174.436 174.436 172.926 1.510 RESID 78 (S): CA 58.366 58.366 57.432 0.934 RESID 78 (S): CB 63.855 63.855 62.906 0.949 RESID 78 (S): H 8.332 8.332 7.693 0.639 RESID 79 (N): N 120.267 120.267 124.371 -4.104 RESID 79 (N): HA 4.727 4.727 4.729 -0.002 RESID 79 (N): C 174.966 174.966 173.443 1.523 RESID 79 (N): CA 53.467 53.467 53.860 -0.393 RESID 79 (N): CB 38.869 38.869 40.152 -1.283 RESID 79 (N): H 8.548 8.548 8.480 0.068 RESID 80 (D): N 119.659 119.659 124.688 -5.029 RESID 80 (D): HA 4.617 4.617 4.790 -0.173 RESID 80 (D): C 176.412 176.412 175.041 1.371 RESID 80 (D): CA 54.710 54.710 53.981 0.729 RESID 80 (D): CB 41.223 41.223 39.916 1.308 RESID 80 (D): H 8.325 8.325 8.573 -0.248 RESID 81 (S): N 115.425 115.425 114.136 1.289 RESID 81 (S): HA 4.414 4.414 4.553 -0.139 RESID 81 (S): C 174.733 174.733 172.778 1.955 RESID 81 (S): CA 59.183 59.183 56.831 2.352 RESID 81 (S): CB 63.784 63.784 65.188 -1.404 RESID 81 (S): H 8.256 8.256 7.798 0.458 RESID 82 (E): N 121.456 121.456 121.139 0.317 RESID 82 (E): HA 4.323 4.323 4.102 0.221 RESID 82 (E): C 176.385 176.385 176.827 -0.442 RESID 82 (E): CA 56.728 56.728 57.514 -0.786 RESID 82 (E): CB 29.872 29.872 30.079 -0.207 RESID 82 (E): H 8.375 8.375 8.707 -0.332 RESID 83 (Q): N 120.069 120.069 124.846 -4.777 RESID 83 (Q): HA 4.305 4.305 4.308 -0.003 RESID 83 (Q): C 176.054 176.054 177.259 -1.205 RESID 83 (Q): CA 56.147 56.147 57.195 -1.048 RESID 83 (Q): CB 29.303 29.303 29.343 -0.040 RESID 83 (Q): H 8.233 8.233 8.846 -0.613 RESID 84 (E): N 122.390 122.390 121.079 1.311 RESID 84 (E): HA 4.291 4.291 4.102 0.189 RESID 84 (E): C 177.528 177.528 177.688 -0.160 RESID 84 (E): CA 57.198 57.198 58.821 -1.623 RESID 84 (E): CB 30.113 30.113 28.698 1.415 RESID 84 (E): H 8.567 8.567 8.721 -0.154 RESID 85 (L): N 122.788 122.788 120.558 2.230 RESID 85 (L): HA 4.195 4.195 4.157 0.038 RESID 85 (L): CA 56.517 56.517 57.026 -0.509 RESID 85 (L): CB 42.416 42.416 40.965 1.451 RESID 85 (L): H 8.434 8.434 8.005 0.429 RESID 86 (L): N 119.558 119.558 116.140 3.418 RESID 86 (L): HA 4.157 4.157 4.220 -0.063 RESID 86 (L): CA 56.119 56.119 57.108 -0.989 RESID 86 (L): CB 41.558 41.558 40.519 1.039 RESID 86 (L): H 8.037 8.037 7.670 0.367 RESID 87 (E): N 121.323 121.323 117.497 3.826 RESID 87 (E): HA 3.923 3.923 4.255 -0.332 RESID 87 (E): CA 59.547 59.547 58.466 1.081 RESID 87 (E): CB 29.343 29.343 29.967 -0.624 RESID 87 (E): H 8.192 8.192 8.256 -0.064 RESID 88 (A): N 119.942 119.942 120.824 -0.882 RESID 88 (A): HA 4.076 4.076 4.335 -0.259 RESID 88 (A): C 178.281 178.281 177.598 0.683 RESID 88 (A): CA 54.481 54.481 53.310 1.171 RESID 88 (A): CB 18.810 18.810 19.192 -0.382 RESID 88 (A): H 8.363 8.363 7.566 0.797 RESID 89 (F): N 111.807 111.807 115.764 -3.957 RESID 89 (F): HA 4.489 4.489 4.118 0.371 RESID 89 (F): C 176.632 176.632 175.084 1.548 RESID 89 (F): CA 58.478 58.478 57.213 1.265 RESID 89 (F): CB 38.642 38.642 39.350 -0.708 RESID 89 (F): H 7.855 7.855 7.455 0.400 RESID 90 (K): N 120.375 120.375 121.457 -1.082 RESID 90 (K): HA 3.998 3.998 4.186 -0.188 RESID 90 (K): C 178.490 178.490 177.983 0.507 RESID 90 (K): CA 59.994 59.994 58.268 1.726 RESID 90 (K): CB 31.914 31.914 32.533 -0.619 RESID 90 (K): H 7.957 7.957 7.320 0.637 RESID 91 (V): N 116.643 116.643 118.215 -1.572 RESID 91 (V): HA 3.874 3.874 3.887 -0.013 RESID 91 (V): C 175.413 175.413 176.703 -1.290 RESID 91 (V): CA 63.693 63.693 65.357 -1.664 RESID 91 (V): CB 31.234 31.234 31.831 -0.597 RESID 91 (V): H 7.389 7.389 8.060 -0.671 RESID 92 (F): N 115.769 115.769 114.412 1.357 RESID 92 (F): HA 4.520 4.520 4.397 0.123 RESID 92 (F): CA 59.175 59.175 57.516 1.659 RESID 92 (F): CB 40.234 40.234 38.674 1.560 RESID 92 (F): H 7.534 7.534 7.365 0.169 RESID 93 (D): N 115.397 115.397 119.848 -4.451 RESID 93 (D): HA 4.858 4.858 4.737 0.121 RESID 93 (D): C 177.421 177.421 176.704 0.717 RESID 93 (D): CA 52.466 52.466 54.569 -2.103 RESID 93 (D): CB 38.980 38.980 40.170 -1.190 RESID 93 (D): H 7.543 7.543 8.139 -0.596 RESID 94 (K): N 125.591 125.591 124.838 0.753 RESID 94 (K): HA 4.079 4.079 4.340 -0.261 RESID 94 (K): C 177.856 177.856 177.527 0.329 RESID 94 (K): CA 57.930 57.930 56.831 1.099 RESID 94 (K): CB 32.394 32.394 32.759 -0.365 RESID 94 (K): H 7.873 7.873 8.178 -0.305 RESID 95 (N): N 112.796 112.796 117.438 -4.642 RESID 95 (N): HA 4.797 4.797 4.669 0.128 RESID 95 (N): C 176.619 176.619 175.915 0.704 RESID 95 (N): CA 51.910 51.910 53.586 -1.676 RESID 95 (N): CB 37.276 37.276 38.761 -1.485 RESID 95 (N): H 8.272 8.272 7.894 0.378 RESID 96 (G): N 109.132 109.132 109.381 -0.249 RESID 96 (G): C 174.799 174.799 173.956 0.843 RESID 96 (G): CA 47.571 47.571 45.973 1.598 RESID 96 (G): H 7.654 7.654 8.211 -0.557 RESID 97 (D): N 118.796 118.796 121.074 -2.278 RESID 97 (D): HA 4.530 4.530 4.655 -0.125 RESID 97 (D): C 177.137 177.137 177.630 -0.493 RESID 97 (D): CA 53.392 53.392 53.713 -0.321 RESID 97 (D): CB 40.389 40.389 41.598 -1.209 RESID 97 (D): H 8.090 8.090 8.383 -0.293 RESID 98 (G): N 112.962 112.962 107.928 5.034 RESID 98 (G): C 172.142 172.142 173.563 -1.421 RESID 98 (G): CA 45.724 45.724 45.587 0.137 RESID 98 (G): H 10.329 10.329 8.511 1.818 RESID 99 (L): N 119.691 119.691 120.807 -1.116 RESID 99 (L): HA 4.762 4.762 5.059 -0.297 RESID 99 (L): C 176.162 176.162 174.523 1.639 RESID 99 (L): CA 52.824 52.824 53.750 -0.926 RESID 99 (L): CB 44.782 44.782 45.555 -0.773 RESID 99 (L): H 8.000 8.000 8.123 -0.123 RESID 100 (I): N 127.464 127.464 121.055 6.409 RESID 100 (I): HA 4.674 4.674 5.124 -0.450 RESID 100 (I): C 175.006 175.006 174.355 0.651 RESID 100 (I): CA 60.420 60.420 59.584 0.836 RESID 100 (I): CB 37.811 37.811 40.602 -2.791 RESID 100 (I): H 9.491 9.491 8.547 0.944 RESID 101 (S): N 123.104 123.104 118.411 4.693 RESID 101 (S): HA 4.770 4.770 4.813 -0.043 RESID 101 (S): C 174.847 174.847 175.322 -0.475 RESID 101 (S): CA 55.854 55.854 56.857 -1.003 RESID 101 (S): CB 65.994 65.994 65.138 0.856 RESID 101 (S): H 9.058 9.058 8.325 0.733 RESID 102 (A): N 124.316 124.316 123.666 0.650 RESID 102 (A): HA 3.616 3.616 4.640 -1.024 RESID 102 (A): C 179.388 179.388 179.045 0.343 RESID 102 (A): CA 55.724 55.724 54.785 0.939 RESID 102 (A): CB 17.315 17.315 18.630 -1.315 RESID 102 (A): H 8.587 8.587 8.630 -0.043 RESID 103 (A): N 118.346 118.346 120.159 -1.813 RESID 103 (A): HA 4.000 4.000 4.376 -0.376 RESID 103 (A): C 181.188 181.188 179.233 1.955 RESID 103 (A): CA 55.058 55.058 53.814 1.244 RESID 103 (A): CB 18.389 18.389 18.797 -0.408 RESID 103 (A): H 8.266 8.266 8.214 0.052 RESID 104 (E): N 120.568 120.568 120.081 0.487 RESID 104 (E): HA 4.056 4.056 4.189 -0.133 RESID 104 (E): C 178.762 178.762 178.433 0.329 RESID 104 (E): CA 59.968 59.968 59.300 0.668 RESID 104 (E): CB 28.911 28.911 29.894 -0.983 RESID 104 (E): H 7.928 7.928 8.202 -0.274 RESID 105 (L): N 117.903 117.903 117.367 0.536 RESID 105 (L): HA 4.029 4.029 3.805 0.224 RESID 105 (L): C 178.497 178.497 178.548 -0.051 RESID 105 (L): CA 58.453 58.453 58.291 0.162 RESID 105 (L): CB 43.192 43.192 41.745 1.447 RESID 105 (L): H 7.926 7.926 8.028 -0.102 RESID 106 (K): N 115.836 115.836 117.039 -1.203 RESID 106 (K): HA 3.799 3.799 4.263 -0.464 RESID 106 (K): C 179.102 179.102 178.036 1.066 RESID 106 (K): CA 60.172 60.172 58.481 1.691 RESID 106 (K): CB 32.610 32.610 32.475 0.135 RESID 106 (K): H 8.337 8.337 7.807 0.530 RESID 107 (H): N 119.620 119.620 118.539 1.081 RESID 107 (H): HA 4.254 4.254 4.530 -0.276 RESID 107 (H): C 178.167 178.167 177.295 0.872 RESID 107 (H): CA 59.928 59.928 58.147 1.781 RESID 107 (H): CB 30.584 30.584 30.243 0.341 RESID 107 (H): H 8.502 8.502 7.487 1.015 RESID 108 (V): N 118.595 118.595 121.889 -3.294 RESID 108 (V): HA 3.656 3.656 3.728 -0.072 RESID 108 (V): C 178.608 178.608 176.140 2.468 RESID 108 (V): CA 66.356 66.356 63.867 2.489 RESID 108 (V): CB 32.315 32.315 30.905 1.410 RESID 108 (V): H 8.348 8.348 8.512 -0.164 RESID 109 (L): N 116.755 116.755 116.058 0.697 RESID 109 (L): HA 4.144 4.144 3.897 0.247 RESID 109 (L): C 179.267 179.267 177.764 1.503 RESID 109 (L): CA 57.454 57.454 57.476 -0.022 RESID 109 (L): CB 42.103 42.103 41.402 0.701 RESID 109 (L): H 8.251 8.251 7.536 0.715 RESID 110 (T): N 111.046 111.046 107.416 3.630 RESID 110 (T): HA 4.256 4.256 4.267 -0.011 RESID 110 (T): C 175.897 175.897 175.507 0.390 RESID 110 (T): CA 64.465 64.465 62.855 1.610 RESID 110 (T): CB 69.431 69.431 69.729 -0.298 RESID 110 (T): H 8.085 8.085 7.559 0.526 RESID 111 (S): N 117.074 117.074 117.691 -0.617 RESID 111 (S): HA 4.406 4.406 4.278 0.128 RESID 111 (S): C 175.051 175.051 175.384 -0.333 RESID 111 (S): CA 59.968 59.968 59.813 0.155 RESID 111 (S): CB 63.391 63.391 63.354 0.037 RESID 111 (S): H 7.681 7.681 7.352 0.329 RESID 112 (I): N 119.783 119.783 120.767 -0.984 RESID 112 (I): HA 4.091 4.091 3.830 0.261 RESID 112 (I): C 177.040 177.040 176.430 0.610 RESID 112 (I): CA 62.524 62.524 63.472 -0.949 RESID 112 (I): CB 38.344 38.344 38.291 0.053 RESID 112 (I): H 7.444 7.444 7.347 0.097 RESID 113 (G): N 110.432 110.432 113.807 -3.375 RESID 113 (G): C 174.442 174.442 172.538 1.904 RESID 113 (G): CA 45.643 45.643 44.546 1.097 RESID 113 (G): H 8.148 8.148 8.099 0.049 RESID 114 (E): N 120.374 120.374 120.895 -0.521 RESID 114 (E): HA 4.266 4.266 4.390 -0.124 RESID 114 (E): C 176.556 176.556 176.486 0.070 RESID 114 (E): CA 56.773 56.773 56.040 0.733 RESID 114 (E): CB 30.290 30.290 30.239 0.051 RESID 114 (E): H 8.092 8.092 8.370 -0.278 RESID 115 (K): N 121.383 121.383 116.063 5.320 RESID 115 (K): HA 4.335 4.335 3.962 0.373 RESID 115 (K): C 176.654 176.654 174.909 1.745 RESID 115 (K): CA 56.299 56.299 56.865 -0.567 RESID 115 (K): CB 32.839 32.839 29.941 2.898 RESID 115 (K): H 8.221 8.221 8.466 -0.245 RESID 116 (L): N 123.146 123.146 119.591 3.555 RESID 116 (L): HA 4.421 4.421 4.602 -0.181 RESID 116 (L): C 177.677 177.677 175.817 1.860 RESID 116 (L): CA 55.320 55.320 54.249 1.071 RESID 116 (L): CB 42.309 42.309 44.571 -2.262 RESID 116 (L): H 8.265 8.265 8.004 0.261 RESID 117 (T): N 113.859 113.859 113.563 0.296 RESID 117 (T): HA 4.337 4.337 4.459 -0.122 RESID 117 (T): C 174.535 174.535 173.463 1.072 RESID 117 (T): CA 61.824 61.824 60.902 0.922 RESID 117 (T): CB 70.096 70.096 71.894 -1.798 RESID 117 (T): H 8.182 8.182 8.048 0.134 RESID 118 (D): N 122.049 122.049 120.294 1.755 RESID 118 (D): HA 4.533 4.533 4.514 0.019 RESID 118 (D): C 176.728 176.728 176.452 0.276 RESID 118 (D): CA 55.218 55.218 55.126 0.092 RESID 118 (D): CB 40.852 40.852 40.478 0.374 RESID 118 (D): H 8.367 8.367 8.599 -0.232 RESID 119 (A): N 123.432 123.432 120.069 3.363 RESID 119 (A): HA 4.219 4.219 4.263 -0.043 RESID 119 (A): C 178.486 178.486 177.414 1.072 RESID 119 (A): CA 53.433 53.433 51.900 1.533 RESID 119 (A): CB 19.075 19.075 17.975 1.100 RESID 119 (A): H 8.206 8.206 7.813 0.393 RESID 120 (E): N 118.592 118.592 119.727 -1.135 RESID 120 (E): HA 4.182 4.182 4.134 0.048 RESID 120 (E): C 177.133 177.133 177.544 -0.411 RESID 120 (E): CA 57.105 57.105 58.982 -1.877 RESID 120 (E): CB 30.052 30.052 30.044 0.008 RESID 120 (E): H 8.187 8.187 7.947 0.240 RESID 121 (L): N 121.427 121.427 113.757 7.670 RESID 121 (L): HA 4.204 4.204 4.798 -0.594 RESID 121 (L): C 177.710 177.710 177.571 0.139 RESID 121 (L): CA 55.752 55.752 54.714 1.038 RESID 121 (L): CB 42.258 42.258 43.336 -1.078 RESID 121 (L): H 8.020 8.020 7.565 0.455 RESID 122 (E): N 119.850 119.850 119.724 0.126 RESID 122 (E): HA 4.127 4.127 4.297 -0.170 RESID 122 (E): C 176.518 176.518 175.266 1.252 RESID 122 (E): CA 57.014 57.014 56.094 0.920 RESID 122 (E): CB 30.056 30.056 27.901 2.155 RESID 122 (E): H 8.118 8.118 8.246 -0.128 RESID 123 (H): N 118.817 118.817 120.055 -1.238 RESID 123 (H): CA 56.259 56.259 56.079 0.180 RESID 123 (H): H 8.106 8.106 8.439 -0.333 N HA C CA CB H RESID 3 (N): ----- -0.026 1.410 0.803 -1.091 ----- RESID 4 (L): 0.775 0.029 0.735 -0.978 1.040 -0.469 RESID 5 (T): 0.454 -0.187 -0.032 0.440 -0.194 1.248 RESID 6 (E): 1.213 0.036 1.085 0.292 0.076 0.063 RESID 7 (E): -0.993 0.039 0.315 0.949 0.099 1.203 RESID 8 (Q): 0.802 0.457 1.062 0.086 1.203 0.212 RESID 9 (I): 1.731 -0.118 -0.117 1.230 0.079 -0.003 RESID 10 (A): 0.123 -0.030 1.175 0.459 -0.183 0.261 RESID 11 (E): 0.062 0.038 1.398 0.481 0.122 -0.401 RESID 12 (F): -0.678 0.072 0.782 3.224 0.793 0.407 RESID 13 (K): 4.003 0.143 -0.037 -0.050 -0.376 0.734 RESID 14 (E): 0.964 -0.243 0.633 0.859 -0.277 -0.008 RESID 15 (A): -3.013 -0.076 -0.570 -0.103 0.420 -0.190 RESID 16 (F): 0.715 -0.529 0.546 1.703 0.767 0.220 RESID 17 (A): -2.641 -0.079 -0.274 -0.271 0.003 0.324 RESID 18 (L): -2.012 0.001 0.439 -0.783 0.458 -0.970 RESID 19 (F): 1.136 -0.167 0.427 -0.375 1.532 -0.543 RESID 20 (D): -2.811 -0.078 0.194 -3.326 -2.737 -0.708 RESID 21 (K): -1.374 -0.217 0.403 0.193 -0.354 -1.298 RESID 22 (D): -1.173 0.052 0.021 -0.717 -1.264 -0.170 RESID 23 (N): -2.955 -0.119 0.028 0.979 0.450 -0.557 RESID 24 (N): -0.528 0.104 1.188 -0.992 -1.174 -0.416 RESID 25 (G): 5.691 ----- 0.054 0.406 ----- 1.910 RESID 26 (S): -3.004 -0.338 -1.391 1.002 1.438 -0.179 RESID 27 (I): 1.391 0.204 0.024 -0.258 -1.749 1.292 RESID 28 (S): 4.429 -0.329 -0.354 0.349 0.293 0.886 RESID 29 (S): -3.997 0.062 0.314 0.548 -0.650 0.500 RESID 30 (S): -2.697 0.218 1.421 -1.510 -0.441 -0.421 RESID 31 (E): 3.099 -0.002 0.257 0.248 -0.023 -0.602 RESID 32 (L): 0.532 0.028 -0.192 0.719 0.052 0.192 RESID 33 (A): -0.745 -0.035 0.054 0.517 0.490 0.154 RESID 34 (T): -0.283 -0.033 0.477 0.310 -0.024 -0.018 RESID 35 (V): 1.967 -0.148 0.869 0.918 -0.259 -0.001 RESID 36 (M): -2.095 -0.192 0.167 0.977 0.777 0.320 RESID 37 (R): 1.019 0.446 3.205 0.228 0.632 0.158 RESID 38 (S): 6.720 0.038 -0.827 2.433 -0.445 0.784 RESID 39 (L): -0.153 0.318 -0.739 -2.548 -0.486 -0.319 RESID 40 (G): 3.785 ----- 0.421 0.300 ----- -0.059 RESID 41 (L): 2.128 -0.574 0.991 1.146 -1.426 0.053 RESID 42 (S): -2.625 -0.064 ----- -0.951 -0.557 0.325 RESID 43 (P): ----- 0.191 1.564 -0.243 -0.516 ----- RESID 44 (S): 0.891 0.060 -1.032 -0.814 0.831 0.688 RESID 45 (E): -3.802 0.096 0.706 -0.232 -0.372 -0.064 RESID 46 (A): -0.840 0.015 0.347 0.054 0.680 0.060 RESID 47 (E): 0.668 0.012 1.225 0.029 0.882 -0.828 RESID 48 (V): 0.753 -0.158 -0.189 1.259 0.011 -0.196 RESID 49 (N): -0.575 0.017 0.115 0.016 -0.066 -0.211 RESID 50 (D): -0.569 0.040 0.586 0.462 -0.731 0.638 RESID 51 (L): 2.695 -0.032 0.316 1.001 -0.009 -0.292 RESID 52 (M): -0.425 -0.096 -0.548 0.368 -1.040 -0.087 RESID 53 (N): -3.044 0.108 0.164 -0.805 -0.272 0.065 RESID 54 (E): -0.821 0.135 -1.069 -0.761 0.246 -0.014 RESID 55 (I): 0.186 0.116 -0.225 -1.290 1.957 0.062 RESID 56 (D): -1.570 -0.339 -0.361 -0.035 -0.233 0.487 RESID 57 (V): 3.914 0.030 0.881 0.222 0.752 -0.387 RESID 58 (D): -1.666 -0.022 1.093 -0.127 -1.569 0.322 RESID 59 (G): -0.720 ----- 0.165 1.851 ----- -0.499 RESID 60 (N): 0.133 -0.008 1.416 0.339 -1.737 -0.308 RESID 61 (H): 3.987 -0.375 -1.037 -1.030 0.753 2.287 RESID 62 (Q): -3.462 -0.475 0.074 -0.759 -0.606 -0.993 RESID 63 (I): -1.845 0.372 0.366 1.677 1.308 0.554 RESID 64 (E): 1.776 -0.199 0.117 3.269 -1.223 0.047 RESID 65 (F): -0.072 -0.667 0.338 0.811 -1.306 0.496 RESID 66 (S): -2.130 -0.378 1.149 -0.075 -1.368 0.631 RESID 67 (E): 0.737 0.159 -0.135 -1.705 -0.236 -1.581 RESID 68 (F): 4.159 -0.155 -1.185 -0.182 1.155 -0.286 RESID 69 (L): 0.165 -0.205 0.411 -0.090 0.021 1.423 RESID 70 (A): -1.709 0.016 0.477 0.291 -0.278 -0.607 RESID 71 (L): 2.713 0.338 -1.125 0.303 0.313 -0.433 RESID 72 (M): -1.341 -0.069 ----- -1.883 -2.080 -0.452 RESID 73 (S): ----- 0.196 -1.025 -1.424 0.509 -0.165 RESID 74 (R): 2.850 -0.000 -1.067 -0.168 -0.188 0.027 RESID 75 (Q): -1.576 ----- ----- ----- 1.946 -0.030 RESID 77 (K): ----- 0.220 0.671 -2.033 0.443 ----- RESID 78 (S): 1.095 -0.064 1.510 0.934 0.949 0.639 RESID 79 (N): -4.104 -0.002 1.523 -0.393 -1.283 0.068 RESID 80 (D): -5.029 -0.173 1.371 0.729 1.308 -0.248 RESID 81 (S): 1.289 -0.139 1.955 2.352 -1.404 0.458 RESID 82 (E): 0.317 0.221 -0.442 -0.786 -0.207 -0.332 RESID 83 (Q): -4.777 -0.003 -1.205 -1.048 -0.040 -0.613 RESID 84 (E): 1.311 0.189 -0.160 -1.623 1.415 -0.154 RESID 85 (L): 2.230 0.038 ----- -0.509 1.451 0.429 RESID 86 (L): 3.418 -0.063 ----- -0.989 1.039 0.367 RESID 87 (E): 3.826 -0.332 ----- 1.081 -0.624 -0.064 RESID 88 (A): -0.882 -0.259 0.683 1.171 -0.382 0.797 RESID 89 (F): -3.957 0.371 1.548 1.265 -0.708 0.400 RESID 90 (K): -1.082 -0.188 0.507 1.726 -0.619 0.637 RESID 91 (V): -1.572 -0.013 -1.290 -1.664 -0.597 -0.671 RESID 92 (F): 1.357 0.123 ----- 1.659 1.560 0.169 RESID 93 (D): -4.451 0.121 0.717 -2.103 -1.190 -0.596 RESID 94 (K): 0.753 -0.261 0.329 1.099 -0.365 -0.305 RESID 95 (N): -4.642 0.128 0.704 -1.676 -1.485 0.378 RESID 96 (G): -0.249 ----- 0.843 1.598 ----- -0.557 RESID 97 (D): -2.278 -0.125 -0.493 -0.321 -1.209 -0.293 RESID 98 (G): 5.034 ----- -1.421 0.137 ----- 1.818 RESID 99 (L): -1.116 -0.297 1.639 -0.926 -0.773 -0.123 RESID 100 (I): 6.409 -0.450 0.651 0.836 -2.791 0.944 RESID 101 (S): 4.693 -0.043 -0.475 -1.003 0.856 0.733 RESID 102 (A): 0.650 -1.024 0.343 0.939 -1.315 -0.043 RESID 103 (A): -1.813 -0.376 1.955 1.244 -0.408 0.052 RESID 104 (E): 0.487 -0.133 0.329 0.668 -0.983 -0.274 RESID 105 (L): 0.536 0.224 -0.051 0.162 1.447 -0.102 RESID 106 (K): -1.203 -0.464 1.066 1.691 0.135 0.530 RESID 107 (H): 1.081 -0.276 0.872 1.781 0.341 1.015 RESID 108 (V): -3.294 -0.072 2.468 2.489 1.410 -0.164 RESID 109 (L): 0.697 0.247 1.503 -0.022 0.701 0.715 RESID 110 (T): 3.630 -0.011 0.390 1.610 -0.298 0.526 RESID 111 (S): -0.617 0.128 -0.333 0.155 0.037 0.329 RESID 112 (I): -0.984 0.261 0.610 -0.949 0.053 0.097 RESID 113 (G): -3.375 ----- 1.904 1.097 ----- 0.049 RESID 114 (E): -0.521 -0.124 0.070 0.733 0.051 -0.278 RESID 115 (K): 5.320 0.373 1.745 -0.567 2.898 -0.245 RESID 116 (L): 3.555 -0.181 1.860 1.071 -2.262 0.261 RESID 117 (T): 0.296 -0.122 1.072 0.922 -1.798 0.134 RESID 118 (D): 1.755 0.019 0.276 0.092 0.374 -0.232 RESID 119 (A): 3.363 -0.043 1.072 1.533 1.100 0.393 RESID 120 (E): -1.135 0.048 -0.411 -1.877 0.008 0.240 RESID 121 (L): 7.670 -0.594 0.139 1.038 -1.078 0.455 RESID 122 (E): 0.126 -0.170 1.252 0.920 2.155 -0.128 RESID 123 (H): -1.238 ----- ----- 0.180 ----- -0.333 DATA CS_STAT_INFO N RMS: 2.626 ppm Count: 116 Average Difference: -0.181 +/- 2.632 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 125 Average Difference: 0.023 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 112 Average Difference: -0.405 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 120 Average Difference: -0.192 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 114 Average Difference: 0.059 +/- 1.041 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 117 Average Difference: -0.095 +/- 0.605 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.168 0.339 RESID 2 (S): CA 58.342 58.342 58.475 -0.133 RESID 2 (S): CB 63.883 63.883 62.346 1.537 RESID 3 (N): HA 4.764 4.764 4.877 -0.113 RESID 3 (N): C 174.784 174.784 175.419 -0.635 RESID 3 (N): CA 53.125 53.125 52.498 0.627 RESID 3 (N): CB 38.893 38.893 39.520 -0.627 RESID 4 (L): N 121.466 121.466 122.456 -0.990 RESID 4 (L): HA 4.700 4.700 4.588 0.112 RESID 4 (L): C 177.665 177.665 176.843 0.822 RESID 4 (L): CA 54.512 54.512 55.449 -0.937 RESID 4 (L): CB 43.639 43.639 42.551 1.088 RESID 4 (L): H 8.097 8.097 8.414 -0.317 RESID 5 (T): N 112.990 112.990 114.840 -1.850 RESID 5 (T): HA 4.481 4.481 4.662 -0.181 RESID 5 (T): C 175.474 175.474 175.242 0.232 RESID 5 (T): CA 60.528 60.528 59.998 0.530 RESID 5 (T): CB 71.244 71.244 71.458 -0.214 RESID 5 (T): H 8.778 8.778 7.882 0.896 RESID 6 (E): N 120.343 120.343 120.160 0.183 RESID 6 (E): HA 4.002 4.002 3.928 0.074 RESID 6 (E): C 179.568 179.568 178.662 0.906 RESID 6 (E): CA 60.176 60.176 60.175 0.001 RESID 6 (E): CB 29.225 29.225 29.259 -0.034 RESID 6 (E): H 9.078 9.078 8.939 0.139 RESID 7 (E): N 119.544 119.544 120.543 -0.999 RESID 7 (E): HA 4.111 4.111 3.918 0.193 RESID 7 (E): C 179.170 179.170 179.090 0.080 RESID 7 (E): CA 60.037 60.037 59.556 0.481 RESID 7 (E): CB 29.117 29.117 29.296 -0.179 RESID 7 (E): H 8.820 8.820 7.866 0.954 RESID 8 (Q): N 119.824 119.824 118.451 1.373 RESID 8 (Q): HA 4.164 4.164 3.860 0.304 RESID 8 (Q): C 179.652 179.652 178.778 0.874 RESID 8 (Q): CA 58.752 58.752 58.659 0.093 RESID 8 (Q): CB 29.739 29.739 28.512 1.227 RESID 8 (Q): H 7.812 7.812 7.658 0.154 RESID 9 (I): N 120.978 120.978 120.245 0.733 RESID 9 (I): HA 3.852 3.852 3.871 -0.019 RESID 9 (I): C 177.899 177.899 178.641 -0.742 RESID 9 (I): CA 66.576 66.576 65.701 0.875 RESID 9 (I): CB 37.989 37.989 37.639 0.350 RESID 9 (I): H 8.634 8.634 8.671 -0.037 RESID 10 (A): N 121.528 121.528 121.449 0.079 RESID 10 (A): HA 4.106 4.106 4.096 0.010 RESID 10 (A): C 180.886 180.886 179.835 1.051 RESID 10 (A): CA 55.418 55.418 55.424 -0.006 RESID 10 (A): CB 17.775 17.775 18.093 -0.318 RESID 10 (A): H 8.142 8.142 8.351 -0.209 RESID 11 (E): N 118.807 118.807 118.653 0.154 RESID 11 (E): HA 4.214 4.214 4.049 0.165 RESID 11 (E): C 180.292 180.292 179.249 1.043 RESID 11 (E): CA 59.364 59.364 59.145 0.219 RESID 11 (E): CB 29.788 29.788 29.140 0.648 RESID 11 (E): H 7.810 7.810 8.249 -0.439 RESID 12 (F): N 118.671 118.671 119.093 -0.422 RESID 12 (F): HA 4.647 4.647 4.688 -0.041 RESID 12 (F): C 179.032 179.032 177.683 1.349 RESID 12 (F): CA 63.160 63.160 60.524 2.636 RESID 12 (F): CB 39.015 39.015 38.906 0.109 RESID 12 (F): H 8.432 8.432 8.724 -0.292 RESID 13 (K): N 123.536 123.536 118.743 4.793 RESID 13 (K): HA 3.840 3.840 3.639 0.201 RESID 13 (K): C 179.114 179.114 178.807 0.307 RESID 13 (K): CA 60.088 60.088 60.025 0.063 RESID 13 (K): CB 31.652 31.652 31.887 -0.235 RESID 13 (K): H 8.981 8.981 8.440 0.541 RESID 14 (E): N 119.691 119.691 118.829 0.862 RESID 14 (E): HA 4.097 4.097 4.289 -0.192 RESID 14 (E): C 179.285 179.285 178.389 0.896 RESID 14 (E): CA 59.245 59.245 58.416 0.829 RESID 14 (E): CB 29.641 29.641 29.682 -0.041 RESID 14 (E): H 7.737 7.737 7.573 0.164 RESID 15 (A): N 120.127 120.127 123.167 -3.040 RESID 15 (A): HA 4.167 4.167 4.149 0.018 RESID 15 (A): C 178.607 178.607 179.477 -0.870 RESID 15 (A): CA 55.059 55.059 55.071 -0.012 RESID 15 (A): CB 19.131 19.131 18.687 0.444 RESID 15 (A): H 7.747 7.747 7.735 0.012 RESID 16 (F): N 119.058 119.058 118.032 1.026 RESID 16 (F): HA 3.307 3.307 3.708 -0.401 RESID 16 (F): C 177.236 177.236 176.624 0.612 RESID 16 (F): CA 61.705 61.705 61.084 0.621 RESID 16 (F): CB 39.752 39.752 39.177 0.575 RESID 16 (F): H 8.908 8.908 8.611 0.297 RESID 17 (A): N 119.352 119.352 122.188 -2.836 RESID 17 (A): HA 4.123 4.123 4.050 0.073 RESID 17 (A): C 178.680 178.680 178.823 -0.143 RESID 17 (A): CA 54.539 54.539 54.782 -0.243 RESID 17 (A): CB 18.215 18.215 18.442 -0.227 RESID 17 (A): H 7.877 7.877 7.728 0.149 RESID 18 (L): N 115.281 115.281 117.892 -2.611 RESID 18 (L): HA 4.055 4.055 4.006 0.049 RESID 18 (L): C 178.393 178.393 178.179 0.214 RESID 18 (L): CA 56.642 56.642 57.400 -0.758 RESID 18 (L): CB 41.743 41.743 41.451 0.292 RESID 18 (L): H 7.369 7.369 8.138 -0.769 RESID 19 (F): N 115.719 115.719 115.672 0.047 RESID 19 (F): HA 4.209 4.209 4.393 -0.184 RESID 19 (F): C 176.704 176.704 176.153 0.551 RESID 19 (F): CA 59.233 59.233 59.883 -0.649 RESID 19 (F): CB 41.670 41.670 40.621 1.049 RESID 19 (F): H 7.468 7.468 7.937 -0.469 RESID 20 (D): N 117.209 117.209 119.514 -2.305 RESID 20 (D): HA 4.461 4.461 4.499 -0.038 RESID 20 (D): C 176.557 176.557 176.275 0.282 RESID 20 (D): CA 52.245 52.245 55.371 -3.126 RESID 20 (D): CB 39.147 39.147 41.864 -2.717 RESID 20 (D): H 7.488 7.488 8.137 -0.649 RESID 21 (K): N 124.086 124.086 125.127 -1.041 RESID 21 (K): HA 3.998 3.998 4.210 -0.212 RESID 21 (K): C 177.844 177.844 177.285 0.559 RESID 21 (K): CA 58.308 58.308 58.169 0.139 RESID 21 (K): CB 32.452 32.452 32.819 -0.367 RESID 21 (K): H 7.376 7.376 8.648 -1.272 RESID 22 (D): N 114.097 114.097 115.168 -1.071 RESID 22 (D): HA 4.604 4.604 4.571 0.033 RESID 22 (D): C 176.349 176.349 175.712 0.637 RESID 22 (D): CA 52.703 52.703 53.430 -0.727 RESID 22 (D): CB 39.355 39.355 40.217 -0.862 RESID 22 (D): H 8.113 8.113 8.321 -0.208 RESID 23 (N): N 115.562 115.562 116.660 -1.098 RESID 23 (N): HA 4.395 4.395 4.484 -0.089 RESID 23 (N): C 174.864 174.864 175.243 -0.379 RESID 23 (N): CA 54.400 54.400 54.157 0.243 RESID 23 (N): CB 37.924 37.924 36.415 1.509 RESID 23 (N): H 8.048 8.048 8.205 -0.157 RESID 24 (N): N 117.615 117.615 117.483 0.132 RESID 24 (N): HA 4.835 4.835 4.682 0.153 RESID 24 (N): C 177.445 177.445 175.952 1.493 RESID 24 (N): CA 52.415 52.415 53.063 -0.648 RESID 24 (N): CB 38.481 38.481 38.865 -0.384 RESID 24 (N): H 8.517 8.517 8.832 -0.315 RESID 25 (G): N 114.308 114.308 107.740 6.568 RESID 25 (G): C 173.105 173.105 173.279 -0.174 RESID 25 (G): CA 45.480 45.480 45.214 0.266 RESID 25 (G): H 10.729 10.729 8.036 2.693 RESID 26 (S): N 113.267 113.267 117.098 -3.831 RESID 26 (S): HA 5.330 5.330 5.715 -0.385 RESID 26 (S): C 172.610 172.610 173.496 -0.886 RESID 26 (S): CA 57.375 57.375 56.805 0.570 RESID 26 (S): CB 66.504 66.504 66.014 0.490 RESID 26 (S): H 7.773 7.773 8.060 -0.287 RESID 27 (I): N 127.124 127.124 120.889 6.235 RESID 27 (I): HA 4.888 4.888 4.604 0.284 RESID 27 (I): C 175.876 175.876 175.494 0.382 RESID 27 (I): CA 60.036 60.036 60.002 0.034 RESID 27 (I): CB 38.896 38.896 42.087 -3.192 RESID 27 (I): H 9.848 9.848 8.130 1.718 RESID 28 (S): N 124.825 124.825 119.391 5.434 RESID 28 (S): HA 4.771 4.771 5.151 -0.380 RESID 28 (S): C 175.395 175.395 175.805 -0.410 RESID 28 (S): CA 56.680 56.680 55.911 0.769 RESID 28 (S): CB 66.154 66.154 66.145 0.009 RESID 28 (S): H 9.347 9.347 8.383 0.964 RESID 29 (S): N 116.882 116.882 119.433 -2.551 RESID 29 (S): HA 4.144 4.144 4.052 0.092 RESID 29 (S): C 176.516 176.516 176.319 0.197 RESID 29 (S): CA 62.634 62.634 61.686 0.948 RESID 29 (S): CB 62.227 62.227 62.614 -0.387 RESID 29 (S): H 9.604 9.604 9.074 0.530 RESID 30 (S): N 116.141 116.141 118.188 -2.047 RESID 30 (S): HA 4.327 4.327 4.082 0.245 RESID 30 (S): C 177.965 177.965 176.589 1.376 RESID 30 (S): CA 61.341 61.341 61.999 -0.658 RESID 30 (S): CB 62.429 62.429 62.867 -0.438 RESID 30 (S): H 8.184 8.184 8.225 -0.041 RESID 31 (E): N 124.933 124.933 122.085 2.848 RESID 31 (E): HA 4.091 4.091 3.999 0.092 RESID 31 (E): C 179.355 179.355 179.494 -0.139 RESID 31 (E): CA 59.442 59.442 59.236 0.206 RESID 31 (E): CB 29.335 29.335 29.608 -0.273 RESID 31 (E): H 7.973 7.973 7.574 0.399 RESID 32 (L): N 120.778 120.778 120.295 0.483 RESID 32 (L): HA 4.167 4.167 4.063 0.104 RESID 32 (L): C 178.364 178.364 178.309 0.055 RESID 32 (L): CA 58.347 58.347 58.242 0.105 RESID 32 (L): CB 42.111 42.111 41.949 0.162 RESID 32 (L): H 8.616 8.616 8.285 0.331 RESID 33 (A): N 120.423 120.423 121.189 -0.766 RESID 33 (A): HA 3.876 3.876 3.949 -0.073 RESID 33 (A): C 179.394 179.394 179.325 0.069 RESID 33 (A): CA 55.788 55.788 55.312 0.476 RESID 33 (A): CB 18.518 18.518 17.994 0.524 RESID 33 (A): H 8.688 8.688 8.584 0.104 RESID 34 (T): N 114.299 114.299 113.446 0.853 RESID 34 (T): HA 3.902 3.902 4.077 -0.175 RESID 34 (T): C 177.161 177.161 176.107 1.054 RESID 34 (T): CA 67.173 67.173 66.122 1.051 RESID 34 (T): CB 68.712 68.712 68.545 0.167 RESID 34 (T): H 8.219 8.219 8.227 -0.008 RESID 35 (V): N 122.638 122.638 119.682 2.956 RESID 35 (V): HA 3.584 3.584 3.822 -0.238 RESID 35 (V): C 178.403 178.403 177.527 0.876 RESID 35 (V): CA 66.884 66.884 66.283 0.601 RESID 35 (V): CB 31.361 31.361 31.809 -0.448 RESID 35 (V): H 7.791 7.791 7.478 0.313 RESID 36 (M): N 117.307 117.307 118.966 -1.659 RESID 36 (M): HA 3.906 3.906 4.170 -0.264 RESID 36 (M): C 178.456 178.456 178.424 0.032 RESID 36 (M): CA 59.787 59.787 58.804 0.983 RESID 36 (M): CB 32.548 32.548 31.673 0.875 RESID 36 (M): H 8.308 8.308 7.370 0.938 RESID 37 (R): N 118.384 118.384 116.995 1.389 RESID 37 (R): HA 4.757 4.757 4.400 0.357 RESID 37 (R): C 181.371 181.371 178.766 2.605 RESID 37 (R): CA 58.887 58.887 58.512 0.375 RESID 37 (R): CB 30.098 30.098 29.459 0.639 RESID 37 (R): H 8.634 8.634 8.552 0.082 RESID 38 (S): N 118.916 118.916 114.955 3.961 RESID 38 (S): HA 4.339 4.339 4.302 0.037 RESID 38 (S): C 174.705 174.705 176.355 -1.650 RESID 38 (S): CA 61.793 61.793 60.512 1.281 RESID 38 (S): CB 62.713 62.713 63.204 -0.491 RESID 38 (S): H 8.226 8.226 7.640 0.586 RESID 39 (L): N 119.948 119.948 120.973 -1.025 RESID 39 (L): HA 4.296 4.296 3.958 0.338 RESID 39 (L): C 176.723 176.723 178.422 -1.699 RESID 39 (L): CA 54.560 54.560 57.940 -3.380 RESID 39 (L): CB 41.989 41.989 42.468 -0.479 RESID 39 (L): H 7.331 7.331 7.898 -0.567 RESID 40 (G): N 105.997 105.997 103.282 2.715 RESID 40 (G): C 174.405 174.405 173.623 0.782 RESID 40 (G): CA 45.188 45.188 45.045 0.143 RESID 40 (G): H 7.889 7.889 7.809 0.080 RESID 41 (L): N 120.071 120.071 119.869 0.202 RESID 41 (L): HA 4.486 4.486 4.800 -0.314 RESID 41 (L): C 175.829 175.829 175.186 0.643 RESID 41 (L): CA 54.187 54.187 54.287 -0.100 RESID 41 (L): CB 42.573 42.573 43.406 -0.833 RESID 41 (L): H 7.592 7.592 7.636 -0.044 RESID 42 (S): N 112.869 112.869 116.274 -3.405 RESID 42 (S): HA 4.797 4.797 4.848 -0.051 RESID 42 (S): CA 54.960 54.960 56.107 -1.147 RESID 42 (S): CB 63.177 63.177 63.779 -0.602 RESID 42 (S): H 8.761 8.761 8.428 0.333 RESID 43 (P): HA 4.708 4.708 4.528 0.180 RESID 43 (P): C 177.533 177.533 175.855 1.678 RESID 43 (P): CA 62.175 62.175 62.451 -0.276 RESID 43 (P): CB 31.874 31.874 32.235 -0.361 RESID 44 (S): N 119.089 119.089 118.095 0.994 RESID 44 (S): HA 4.574 4.574 4.575 -0.001 RESID 44 (S): C 174.803 174.803 175.845 -1.042 RESID 44 (S): CA 56.786 56.786 57.255 -0.469 RESID 44 (S): CB 65.387 65.387 64.466 0.921 RESID 44 (S): H 9.014 9.014 8.294 0.720 RESID 45 (E): N 121.343 121.343 125.714 -4.371 RESID 45 (E): HA 3.944 3.944 3.817 0.127 RESID 45 (E): C 178.978 178.978 178.040 0.938 RESID 45 (E): CA 60.106 60.106 59.664 0.442 RESID 45 (E): CB 29.303 29.303 29.266 0.037 RESID 45 (E): H 8.925 8.925 9.077 -0.152 RESID 46 (A): N 120.822 120.822 122.574 -1.752 RESID 46 (A): HA 4.146 4.146 4.119 0.027 RESID 46 (A): C 179.782 179.782 179.502 0.280 RESID 46 (A): CA 55.086 55.086 54.643 0.443 RESID 46 (A): CB 18.256 18.256 17.666 0.590 RESID 46 (A): H 8.339 8.339 8.189 0.150 RESID 47 (E): N 118.432 118.432 118.726 -0.294 RESID 47 (E): HA 4.074 4.074 4.080 -0.006 RESID 47 (E): C 180.222 180.222 178.921 1.301 RESID 47 (E): CA 59.209 59.209 59.189 0.020 RESID 47 (E): CB 29.885 29.885 29.300 0.585 RESID 47 (E): H 7.759 7.759 8.383 -0.624 RESID 48 (V): N 120.023 120.023 119.216 0.807 RESID 48 (V): HA 3.498 3.498 3.611 -0.113 RESID 48 (V): C 177.380 177.380 177.669 -0.289 RESID 48 (V): CA 67.258 67.258 66.605 0.653 RESID 48 (V): CB 31.361 31.361 31.539 -0.178 RESID 48 (V): H 8.174 8.174 8.316 -0.142 RESID 49 (N): N 118.475 118.475 118.778 -0.303 RESID 49 (N): HA 4.405 4.405 4.228 0.177 RESID 49 (N): C 177.352 177.352 177.154 0.198 RESID 49 (N): CA 56.710 56.710 56.877 -0.167 RESID 49 (N): CB 38.270 38.270 38.108 0.161 RESID 49 (N): H 8.208 8.208 8.111 0.097 RESID 50 (D): N 120.147 120.147 120.564 -0.417 RESID 50 (D): HA 4.482 4.482 4.353 0.129 RESID 50 (D): C 178.973 178.973 178.424 0.549 RESID 50 (D): CA 57.440 57.440 57.148 0.292 RESID 50 (D): CB 40.180 40.180 40.761 -0.582 RESID 50 (D): H 8.400 8.400 7.717 0.683 RESID 51 (L): N 121.706 121.706 118.884 2.822 RESID 51 (L): HA 4.108 4.108 4.077 0.031 RESID 51 (L): C 178.796 178.796 178.576 0.220 RESID 51 (L): CA 58.132 58.132 57.203 0.929 RESID 51 (L): CB 41.890 41.890 41.793 0.097 RESID 51 (L): H 7.830 7.830 8.096 -0.266 RESID 52 (M): N 117.267 117.267 116.972 0.295 RESID 52 (M): HA 4.145 4.145 4.194 -0.049 RESID 52 (M): C 178.260 178.260 178.490 -0.230 RESID 52 (M): CA 57.418 57.418 56.809 0.609 RESID 52 (M): CB 30.089 30.089 31.146 -1.057 RESID 52 (M): H 8.601 8.601 8.624 -0.023 RESID 53 (N): N 115.368 115.368 118.808 -3.440 RESID 53 (N): HA 4.573 4.573 4.489 0.084 RESID 53 (N): C 176.890 176.890 177.188 -0.298 RESID 53 (N): CA 55.332 55.332 56.321 -0.989 RESID 53 (N): CB 38.154 38.154 38.445 -0.291 RESID 53 (N): H 8.239 8.239 8.308 -0.069 RESID 54 (E): N 117.437 117.437 118.842 -1.405 RESID 54 (E): HA 4.250 4.250 4.127 0.123 RESID 54 (E): C 177.019 177.019 178.505 -1.486 RESID 54 (E): CA 57.687 57.687 58.390 -0.703 RESID 54 (E): CB 30.093 30.093 29.683 0.410 RESID 54 (E): H 7.625 7.625 7.534 0.091 RESID 55 (I): N 117.098 117.098 117.596 -0.498 RESID 55 (I): HA 3.901 3.901 3.803 0.098 RESID 55 (I): C 176.027 176.027 176.560 -0.533 RESID 55 (I): CA 62.637 62.637 64.270 -1.633 RESID 55 (I): CB 40.036 40.036 38.040 1.996 RESID 55 (I): H 7.496 7.496 7.700 -0.204 RESID 56 (D): N 118.367 118.367 120.491 -2.124 RESID 56 (D): HA 4.417 4.417 4.860 -0.443 RESID 56 (D): C 175.761 175.761 176.723 -0.962 RESID 56 (D): CA 54.407 54.407 54.651 -0.244 RESID 56 (D): CB 41.233 41.233 41.178 0.055 RESID 56 (D): H 8.329 8.329 7.967 0.362 RESID 57 (V): N 126.262 126.262 124.570 1.692 RESID 57 (V): HA 4.006 4.006 4.045 -0.039 RESID 57 (V): C 177.253 177.253 176.838 0.415 RESID 57 (V): CA 64.225 64.225 64.505 -0.280 RESID 57 (V): CB 33.186 33.186 32.502 0.684 RESID 57 (V): H 8.116 8.116 8.432 -0.316 RESID 58 (D): N 116.896 116.896 119.110 -2.214 RESID 58 (D): HA 4.572 4.572 4.651 -0.079 RESID 58 (D): C 177.670 177.670 176.614 1.056 RESID 58 (D): CA 53.805 53.805 53.960 -0.155 RESID 58 (D): CB 39.993 39.993 41.360 -1.367 RESID 58 (D): H 8.356 8.356 8.309 0.047 RESID 59 (G): N 107.989 107.989 108.455 -0.466 RESID 59 (G): C 174.661 174.661 174.750 -0.089 RESID 59 (G): CA 47.079 47.079 45.443 1.636 RESID 59 (G): H 7.622 7.622 8.273 -0.651 RESID 60 (N): N 118.703 118.703 118.158 0.545 RESID 60 (N): HA 4.542 4.542 4.495 0.047 RESID 60 (N): C 175.787 175.787 174.487 1.300 RESID 60 (N): CA 52.283 52.283 52.088 0.195 RESID 60 (N): CB 37.184 37.184 38.840 -1.656 RESID 60 (N): H 8.096 8.096 8.458 -0.362 RESID 61 (H): N 117.475 117.475 113.921 3.554 RESID 61 (H): HA 3.868 3.868 4.285 -0.417 RESID 61 (H): C 172.407 172.407 173.350 -0.943 RESID 61 (H): CA 56.428 56.428 57.052 -0.624 RESID 61 (H): CB 26.973 26.973 26.054 0.919 RESID 61 (H): H 9.998 9.998 8.401 1.597 RESID 62 (Q): N 112.629 112.629 116.236 -3.607 RESID 62 (Q): HA 4.809 4.809 5.290 -0.481 RESID 62 (Q): C 174.654 174.654 174.607 0.047 RESID 62 (Q): CA 53.808 53.808 54.606 -0.798 RESID 62 (Q): CB 32.125 32.125 32.699 -0.574 RESID 62 (Q): H 7.541 7.541 8.701 -1.160 RESID 63 (I): N 123.800 123.800 125.751 -1.951 RESID 63 (I): HA 5.046 5.046 4.596 0.450 RESID 63 (I): C 176.626 176.626 176.081 0.545 RESID 63 (I): CA 59.893 59.893 58.334 1.559 RESID 63 (I): CB 39.180 39.180 37.810 1.370 RESID 63 (I): H 9.312 9.312 8.689 0.623 RESID 64 (E): N 128.941 128.941 126.970 1.971 RESID 64 (E): HA 4.976 4.976 5.447 -0.471 RESID 64 (E): C 178.001 178.001 177.808 0.193 RESID 64 (E): CA 57.720 57.720 54.281 3.439 RESID 64 (E): CB 31.228 31.228 32.609 -1.381 RESID 64 (E): H 8.846 8.846 8.724 0.122 RESID 65 (F): N 124.119 124.119 124.419 -0.300 RESID 65 (F): HA 3.526 3.526 3.983 -0.457 RESID 65 (F): C 176.981 176.981 176.673 0.308 RESID 65 (F): CA 62.264 62.264 60.831 1.433 RESID 65 (F): CB 37.824 37.824 38.952 -1.128 RESID 65 (F): H 9.488 9.488 8.982 0.506 RESID 66 (S): N 112.445 112.445 114.236 -1.791 RESID 66 (S): HA 3.667 3.667 3.991 -0.324 RESID 66 (S): C 177.385 177.385 176.531 0.854 RESID 66 (S): CA 61.503 61.503 61.694 -0.191 RESID 66 (S): CB 61.285 61.285 62.688 -1.403 RESID 66 (S): H 8.972 8.972 8.427 0.545 RESID 67 (E): N 122.775 122.775 122.963 -0.188 RESID 67 (E): HA 4.120 4.120 3.946 0.174 RESID 67 (E): C 178.567 178.567 178.735 -0.168 RESID 67 (E): CA 57.843 57.843 59.474 -1.631 RESID 67 (E): CB 29.249 29.249 29.412 -0.163 RESID 67 (E): H 6.799 6.799 7.575 -0.776 RESID 68 (F): N 123.231 123.231 119.908 3.323 RESID 68 (F): HA 3.831 3.831 4.126 -0.295 RESID 68 (F): C 175.936 175.936 177.103 -1.167 RESID 68 (F): CA 61.116 61.116 61.786 -0.670 RESID 68 (F): CB 40.215 40.215 39.315 0.900 RESID 68 (F): H 8.176 8.176 8.574 -0.398 RESID 69 (L): N 118.554 118.554 116.507 2.047 RESID 69 (L): HA 3.166 3.166 3.486 -0.320 RESID 69 (L): C 179.074 179.074 178.023 1.051 RESID 69 (L): CA 57.132 57.132 56.514 0.618 RESID 69 (L): CB 41.266 41.266 41.523 -0.257 RESID 69 (L): H 8.626 8.626 7.308 1.318 RESID 70 (A): N 120.878 120.878 122.156 -1.278 RESID 70 (A): HA 3.885 3.885 3.881 0.004 RESID 70 (A): C 179.914 179.914 179.266 0.648 RESID 70 (A): CA 54.970 54.970 54.451 0.519 RESID 70 (A): CB 17.777 17.777 17.853 -0.076 RESID 70 (A): H 7.322 7.322 8.066 -0.744 RESID 71 (L): N 118.871 118.871 117.166 1.705 RESID 71 (L): HA 3.928 3.928 3.780 0.148 RESID 71 (L): C 178.009 178.009 177.849 0.160 RESID 71 (L): CA 57.744 57.744 57.236 0.508 RESID 71 (L): CB 41.412 41.412 41.414 -0.002 RESID 71 (L): H 7.219 7.219 7.540 -0.321 RESID 72 (M): N 113.480 113.480 112.973 0.507 RESID 72 (M): HA 4.165 4.165 4.557 -0.392 RESID 72 (M): CA 55.413 55.413 56.087 -0.675 RESID 72 (M): CB 31.199 31.199 33.916 -2.717 RESID 72 (M): H 7.486 7.486 7.276 0.210 RESID 73 (S): HA 4.337 4.337 4.290 0.047 RESID 73 (S): C 174.241 174.241 176.546 -2.305 RESID 73 (S): CA 59.132 59.132 59.937 -0.805 RESID 73 (S): CB 63.649 63.649 63.705 -0.056 RESID 73 (S): H 7.699 7.699 7.585 0.114 RESID 74 (R): N 121.213 121.213 120.424 0.789 RESID 74 (R): HA 4.211 4.211 4.252 -0.041 RESID 74 (R): C 175.638 175.638 177.065 -1.427 RESID 74 (R): CA 56.850 56.850 57.975 -1.125 RESID 74 (R): CB 30.672 30.672 29.907 0.765 RESID 74 (R): H 7.400 7.400 8.186 -0.786 RESID 75 (Q): N 118.914 118.914 117.049 1.865 RESID 75 (Q): CB 29.315 29.315 28.263 1.052 RESID 75 (Q): H 8.090 8.090 7.966 0.124 RESID 77 (K): HA 4.387 4.387 4.599 -0.212 RESID 77 (K): C 176.410 176.410 177.299 -0.889 RESID 77 (K): CA 56.042 56.042 56.525 -0.483 RESID 77 (K): CB 33.157 33.157 32.784 0.373 RESID 78 (S): N 116.257 116.257 114.183 2.074 RESID 78 (S): HA 4.422 4.422 4.083 0.339 RESID 78 (S): C 174.436 174.436 174.538 -0.102 RESID 78 (S): CA 58.366 58.366 60.753 -2.387 RESID 78 (S): CB 63.855 63.855 63.298 0.557 RESID 78 (S): H 8.332 8.332 8.493 -0.161 RESID 79 (N): N 120.267 120.267 117.061 3.206 RESID 79 (N): HA 4.727 4.727 4.560 0.167 RESID 79 (N): C 174.966 174.966 175.308 -0.342 RESID 79 (N): CA 53.467 53.467 52.642 0.824 RESID 79 (N): CB 38.869 38.869 38.892 -0.023 RESID 79 (N): H 8.548 8.548 7.823 0.725 RESID 80 (D): N 119.659 119.659 118.931 0.728 RESID 80 (D): HA 4.617 4.617 4.238 0.379 RESID 80 (D): C 176.412 176.412 175.582 0.830 RESID 80 (D): CA 54.710 54.710 56.533 -1.823 RESID 80 (D): CB 41.223 41.223 41.114 0.109 RESID 80 (D): H 8.325 8.325 8.712 -0.387 RESID 81 (S): N 115.425 115.425 111.288 4.137 RESID 81 (S): HA 4.414 4.414 4.573 -0.159 RESID 81 (S): C 174.733 174.733 173.589 1.144 RESID 81 (S): CA 59.183 59.183 57.486 1.697 RESID 81 (S): CB 63.784 63.784 64.892 -1.108 RESID 81 (S): H 8.256 8.256 7.426 0.830 RESID 82 (E): N 121.456 121.456 123.113 -1.657 RESID 82 (E): HA 4.323 4.323 4.196 0.127 RESID 82 (E): C 176.385 176.385 176.086 0.299 RESID 82 (E): CA 56.728 56.728 58.230 -1.502 RESID 82 (E): CB 29.872 29.872 30.402 -0.530 RESID 82 (E): H 8.375 8.375 8.541 -0.166 RESID 83 (Q): N 120.069 120.069 117.889 2.180 RESID 83 (Q): HA 4.305 4.305 4.544 -0.239 RESID 83 (Q): C 176.054 176.054 176.675 -0.621 RESID 83 (Q): CA 56.147 56.147 54.846 1.301 RESID 83 (Q): CB 29.303 29.303 29.827 -0.524 RESID 83 (Q): H 8.233 8.233 8.472 -0.239 RESID 84 (E): N 122.390 122.390 119.388 3.002 RESID 84 (E): HA 4.291 4.291 4.432 -0.141 RESID 84 (E): C 177.528 177.528 178.175 -0.647 RESID 84 (E): CA 57.198 57.198 57.577 -0.379 RESID 84 (E): CB 30.113 30.113 29.684 0.429 RESID 84 (E): H 8.567 8.567 8.854 -0.287 RESID 85 (L): N 122.788 122.788 122.221 0.567 RESID 85 (L): HA 4.195 4.195 4.041 0.154 RESID 85 (L): CA 56.517 56.517 58.130 -1.613 RESID 85 (L): CB 42.416 42.416 41.240 1.176 RESID 85 (L): H 8.434 8.434 7.860 0.574 RESID 86 (L): N 119.558 119.558 118.883 0.675 RESID 86 (L): HA 4.157 4.157 3.975 0.182 RESID 86 (L): CA 56.119 56.119 58.232 -2.113 RESID 86 (L): CB 41.558 41.558 41.421 0.137 RESID 86 (L): H 8.037 8.037 8.773 -0.736 RESID 87 (E): N 121.323 121.323 117.171 4.152 RESID 87 (E): HA 3.923 3.923 3.899 0.024 RESID 87 (E): CA 59.547 59.547 58.969 0.578 RESID 87 (E): CB 29.343 29.343 29.113 0.230 RESID 87 (E): H 8.192 8.192 8.533 -0.341 RESID 88 (A): N 119.942 119.942 119.998 -0.056 RESID 88 (A): HA 4.076 4.076 4.532 -0.456 RESID 88 (A): C 178.281 178.281 177.993 0.288 RESID 88 (A): CA 54.481 54.481 53.396 1.085 RESID 88 (A): CB 18.810 18.810 19.627 -0.817 RESID 88 (A): H 8.363 8.363 8.034 0.329 RESID 89 (F): N 111.807 111.807 117.334 -5.527 RESID 89 (F): HA 4.489 4.489 4.082 0.407 RESID 89 (F): C 176.632 176.632 176.463 0.169 RESID 89 (F): CA 58.478 58.478 57.705 0.773 RESID 89 (F): CB 38.642 38.642 39.691 -1.049 RESID 89 (F): H 7.855 7.855 8.082 -0.227 RESID 90 (K): N 120.375 120.375 122.205 -1.830 RESID 90 (K): HA 3.998 3.998 4.013 -0.015 RESID 90 (K): C 178.490 178.490 177.966 0.524 RESID 90 (K): CA 59.994 59.994 58.222 1.772 RESID 90 (K): CB 31.914 31.914 31.494 0.419 RESID 90 (K): H 7.957 7.957 8.201 -0.244 RESID 91 (V): N 116.643 116.643 115.847 0.796 RESID 91 (V): HA 3.874 3.874 3.889 -0.015 RESID 91 (V): C 175.413 175.413 176.685 -1.272 RESID 91 (V): CA 63.693 63.693 65.213 -1.520 RESID 91 (V): CB 31.234 31.234 31.395 -0.161 RESID 91 (V): H 7.389 7.389 7.262 0.127 RESID 92 (F): N 115.769 115.769 114.346 1.423 RESID 92 (F): HA 4.520 4.520 4.347 0.173 RESID 92 (F): CA 59.175 59.175 57.623 1.552 RESID 92 (F): CB 40.234 40.234 38.369 1.865 RESID 92 (F): H 7.534 7.534 7.187 0.347 RESID 93 (D): N 115.397 115.397 119.891 -4.494 RESID 93 (D): HA 4.858 4.858 4.885 -0.027 RESID 93 (D): C 177.421 177.421 177.388 0.033 RESID 93 (D): CA 52.466 52.466 53.460 -0.994 RESID 93 (D): CB 38.980 38.980 39.725 -0.745 RESID 93 (D): H 7.543 7.543 7.821 -0.278 RESID 94 (K): N 125.591 125.591 123.604 1.987 RESID 94 (K): HA 4.079 4.079 4.210 -0.131 RESID 94 (K): C 177.856 177.856 177.462 0.394 RESID 94 (K): CA 57.930 57.930 57.861 0.069 RESID 94 (K): CB 32.394 32.394 32.350 0.044 RESID 94 (K): H 7.873 7.873 8.054 -0.181 RESID 95 (N): N 112.796 112.796 115.230 -2.434 RESID 95 (N): HA 4.797 4.797 4.693 0.104 RESID 95 (N): C 176.619 176.619 175.669 0.950 RESID 95 (N): CA 51.910 51.910 52.925 -1.015 RESID 95 (N): CB 37.276 37.276 38.453 -1.177 RESID 95 (N): H 8.272 8.272 7.895 0.377 RESID 96 (G): N 109.132 109.132 109.599 -0.467 RESID 96 (G): C 174.799 174.799 174.307 0.492 RESID 96 (G): CA 47.571 47.571 45.938 1.633 RESID 96 (G): H 7.654 7.654 7.732 -0.078 RESID 97 (D): N 118.796 118.796 121.180 -2.384 RESID 97 (D): HA 4.530 4.530 4.674 -0.144 RESID 97 (D): C 177.137 177.137 177.399 -0.262 RESID 97 (D): CA 53.392 53.392 54.352 -0.961 RESID 97 (D): CB 40.389 40.389 41.809 -1.419 RESID 97 (D): H 8.090 8.090 8.279 -0.189 RESID 98 (G): N 112.962 112.962 107.658 5.304 RESID 98 (G): C 172.142 172.142 173.520 -1.378 RESID 98 (G): CA 45.724 45.724 45.215 0.509 RESID 98 (G): H 10.329 10.329 7.824 2.505 RESID 99 (L): N 119.691 119.691 119.457 0.234 RESID 99 (L): HA 4.762 4.762 4.677 0.085 RESID 99 (L): C 176.162 176.162 174.311 1.851 RESID 99 (L): CA 52.824 52.824 54.047 -1.224 RESID 99 (L): CB 44.782 44.782 44.612 0.170 RESID 99 (L): H 8.000 8.000 8.209 -0.209 RESID 100 (I): N 127.464 127.464 119.034 8.430 RESID 100 (I): HA 4.674 4.674 5.023 -0.349 RESID 100 (I): C 175.006 175.006 174.641 0.365 RESID 100 (I): CA 60.420 60.420 58.791 1.629 RESID 100 (I): CB 37.811 37.811 40.364 -2.553 RESID 100 (I): H 9.491 9.491 7.904 1.587 RESID 101 (S): N 123.104 123.104 117.954 5.150 RESID 101 (S): HA 4.770 4.770 4.648 0.122 RESID 101 (S): C 174.847 174.847 175.630 -0.783 RESID 101 (S): CA 55.854 55.854 56.474 -0.620 RESID 101 (S): CB 65.994 65.994 65.082 0.912 RESID 101 (S): H 9.058 9.058 8.324 0.734 RESID 102 (A): N 124.316 124.316 124.293 0.023 RESID 102 (A): HA 3.616 3.616 4.566 -0.950 RESID 102 (A): C 179.388 179.388 179.082 0.306 RESID 102 (A): CA 55.724 55.724 55.086 0.638 RESID 102 (A): CB 17.315 17.315 18.482 -1.167 RESID 102 (A): H 8.587 8.587 8.877 -0.290 RESID 103 (A): N 118.346 118.346 121.188 -2.842 RESID 103 (A): HA 4.000 4.000 3.896 0.104 RESID 103 (A): C 181.188 181.188 179.252 1.936 RESID 103 (A): CA 55.058 55.058 54.997 0.061 RESID 103 (A): CB 18.389 18.389 18.008 0.381 RESID 103 (A): H 8.266 8.266 8.600 -0.334 RESID 104 (E): N 120.568 120.568 118.784 1.784 RESID 104 (E): HA 4.056 4.056 4.028 0.028 RESID 104 (E): C 178.762 178.762 178.572 0.190 RESID 104 (E): CA 59.968 59.968 59.443 0.525 RESID 104 (E): CB 28.911 28.911 29.498 -0.587 RESID 104 (E): H 7.928 7.928 7.986 -0.058 RESID 105 (L): N 117.903 117.903 116.154 1.749 RESID 105 (L): HA 4.029 4.029 3.598 0.431 RESID 105 (L): C 178.497 178.497 178.552 -0.055 RESID 105 (L): CA 58.453 58.453 57.555 0.898 RESID 105 (L): CB 43.192 43.192 41.292 1.900 RESID 105 (L): H 7.926 7.926 7.615 0.311 RESID 106 (K): N 115.836 115.836 117.743 -1.907 RESID 106 (K): HA 3.799 3.799 4.122 -0.323 RESID 106 (K): C 179.102 179.102 178.770 0.332 RESID 106 (K): CA 60.172 60.172 59.113 1.059 RESID 106 (K): CB 32.610 32.610 32.664 -0.054 RESID 106 (K): H 8.337 8.337 8.229 0.108 RESID 107 (H): N 119.620 119.620 119.667 -0.047 RESID 107 (H): HA 4.254 4.254 4.458 -0.204 RESID 107 (H): C 178.167 178.167 177.685 0.482 RESID 107 (H): CA 59.928 59.928 58.713 1.215 RESID 107 (H): CB 30.584 30.584 30.378 0.206 RESID 107 (H): H 8.502 8.502 8.278 0.224 RESID 108 (V): N 118.595 118.595 121.207 -2.612 RESID 108 (V): HA 3.656 3.656 3.706 -0.050 RESID 108 (V): C 178.608 178.608 176.483 2.125 RESID 108 (V): CA 66.356 66.356 65.763 0.593 RESID 108 (V): CB 32.315 32.315 31.497 0.818 RESID 108 (V): H 8.348 8.348 7.722 0.626 RESID 109 (L): N 116.755 116.755 116.371 0.384 RESID 109 (L): HA 4.144 4.144 3.934 0.210 RESID 109 (L): C 179.267 179.267 177.949 1.318 RESID 109 (L): CA 57.454 57.454 57.102 0.352 RESID 109 (L): CB 42.103 42.103 41.526 0.577 RESID 109 (L): H 8.251 8.251 7.298 0.953 RESID 110 (T): N 111.046 111.046 111.218 -0.172 RESID 110 (T): HA 4.256 4.256 4.228 0.028 RESID 110 (T): C 175.897 175.897 175.187 0.710 RESID 110 (T): CA 64.465 64.465 62.944 1.521 RESID 110 (T): CB 69.431 69.431 68.956 0.475 RESID 110 (T): H 8.085 8.085 7.711 0.374 RESID 111 (S): N 117.074 117.074 118.774 -1.700 RESID 111 (S): HA 4.406 4.406 4.309 0.097 RESID 111 (S): C 175.051 175.051 175.631 -0.580 RESID 111 (S): CA 59.968 59.968 60.743 -0.775 RESID 111 (S): CB 63.391 63.391 63.704 -0.313 RESID 111 (S): H 7.681 7.681 7.502 0.179 RESID 112 (I): N 119.783 119.783 115.366 4.417 RESID 112 (I): HA 4.091 4.091 3.864 0.227 RESID 112 (I): C 177.040 177.040 175.312 1.728 RESID 112 (I): CA 62.524 62.524 61.859 0.665 RESID 112 (I): CB 38.344 38.344 35.176 3.168 RESID 112 (I): H 7.444 7.444 7.630 -0.186 RESID 113 (G): N 110.432 110.432 109.075 1.357 RESID 113 (G): C 174.442 174.442 174.784 -0.342 RESID 113 (G): CA 45.643 45.643 45.097 0.546 RESID 113 (G): H 8.148 8.148 7.598 0.550 RESID 114 (E): N 120.374 120.374 124.788 -4.414 RESID 114 (E): HA 4.266 4.266 4.092 0.174 RESID 114 (E): C 176.556 176.556 177.180 -0.624 RESID 114 (E): CA 56.773 56.773 57.285 -0.512 RESID 114 (E): CB 30.290 30.290 29.902 0.388 RESID 114 (E): H 8.092 8.092 8.699 -0.607 RESID 115 (K): N 121.383 121.383 120.872 0.511 RESID 115 (K): HA 4.335 4.335 4.136 0.199 RESID 115 (K): C 176.654 176.654 174.831 1.823 RESID 115 (K): CA 56.299 56.299 57.043 -0.744 RESID 115 (K): CB 32.839 32.839 31.019 1.820 RESID 115 (K): H 8.221 8.221 8.139 0.082 RESID 116 (L): N 123.146 123.146 117.934 5.212 RESID 116 (L): HA 4.421 4.421 4.768 -0.347 RESID 116 (L): C 177.677 177.677 174.952 2.725 RESID 116 (L): CA 55.320 55.320 54.790 0.530 RESID 116 (L): CB 42.309 42.309 44.648 -2.338 RESID 116 (L): H 8.265 8.265 8.079 0.186 RESID 117 (T): N 113.859 113.859 110.706 3.153 RESID 117 (T): HA 4.337 4.337 4.475 -0.138 RESID 117 (T): C 174.535 174.535 173.480 1.055 RESID 117 (T): CA 61.824 61.824 60.829 0.995 RESID 117 (T): CB 70.096 70.096 71.696 -1.600 RESID 117 (T): H 8.182 8.182 8.401 -0.219 RESID 118 (D): N 122.049 122.049 119.723 2.326 RESID 118 (D): HA 4.533 4.533 4.511 0.022 RESID 118 (D): C 176.728 176.728 176.421 0.307 RESID 118 (D): CA 55.218 55.218 55.601 -0.383 RESID 118 (D): CB 40.852 40.852 40.845 0.007 RESID 118 (D): H 8.367 8.367 8.609 -0.242 RESID 119 (A): N 123.432 123.432 120.472 2.960 RESID 119 (A): HA 4.219 4.219 4.303 -0.084 RESID 119 (A): C 178.486 178.486 177.547 0.939 RESID 119 (A): CA 53.433 53.433 52.234 1.199 RESID 119 (A): CB 19.075 19.075 17.903 1.172 RESID 119 (A): H 8.206 8.206 7.902 0.304 RESID 120 (E): N 118.592 118.592 118.277 0.315 RESID 120 (E): HA 4.182 4.182 3.910 0.272 RESID 120 (E): C 177.133 177.133 177.198 -0.065 RESID 120 (E): CA 57.105 57.105 58.725 -1.620 RESID 120 (E): CB 30.052 30.052 30.019 0.033 RESID 120 (E): H 8.187 8.187 7.781 0.406 RESID 121 (L): N 121.427 121.427 114.693 6.734 RESID 121 (L): HA 4.204 4.204 4.178 0.026 RESID 121 (L): C 177.710 177.710 177.479 0.231 RESID 121 (L): CA 55.752 55.752 54.373 1.379 RESID 121 (L): CB 42.258 42.258 42.773 -0.515 RESID 121 (L): H 8.020 8.020 7.313 0.707 RESID 122 (E): N 119.850 119.850 116.218 3.632 RESID 122 (E): HA 4.127 4.127 4.371 -0.244 RESID 122 (E): C 176.518 176.518 176.423 0.095 RESID 122 (E): CA 57.014 57.014 57.156 -0.142 RESID 122 (E): CB 30.056 30.056 29.516 0.540 RESID 122 (E): H 8.118 8.118 7.637 0.481 RESID 123 (H): N 118.817 118.817 116.656 2.161 RESID 123 (H): CA 56.259 56.259 55.391 0.868 RESID 123 (H): H 8.106 8.106 7.627 0.479 N HA C CA CB H RESID 3 (N): ----- -0.113 -0.635 0.627 -0.627 ----- RESID 4 (L): -0.990 0.112 0.822 -0.937 1.088 -0.317 RESID 5 (T): -1.850 -0.181 0.232 0.530 -0.214 0.896 RESID 6 (E): 0.183 0.074 0.906 0.001 -0.034 0.139 RESID 7 (E): -0.999 0.193 0.080 0.481 -0.179 0.954 RESID 8 (Q): 1.373 0.304 0.874 0.093 1.227 0.154 RESID 9 (I): 0.733 -0.019 -0.742 0.875 0.350 -0.037 RESID 10 (A): 0.079 0.010 1.051 -0.006 -0.318 -0.209 RESID 11 (E): 0.154 0.165 1.043 0.219 0.648 -0.439 RESID 12 (F): -0.422 -0.041 1.349 2.636 0.109 -0.292 RESID 13 (K): 4.793 0.201 0.307 0.063 -0.235 0.541 RESID 14 (E): 0.862 -0.192 0.896 0.829 -0.041 0.164 RESID 15 (A): -3.040 0.018 -0.870 -0.012 0.444 0.012 RESID 16 (F): 1.026 -0.401 0.612 0.621 0.575 0.297 RESID 17 (A): -2.836 0.073 -0.143 -0.243 -0.227 0.149 RESID 18 (L): -2.611 0.049 0.214 -0.758 0.292 -0.769 RESID 19 (F): 0.047 -0.184 0.551 -0.649 1.049 -0.469 RESID 20 (D): -2.305 -0.038 0.282 -3.126 -2.717 -0.649 RESID 21 (K): -1.041 -0.212 0.559 0.139 -0.367 -1.272 RESID 22 (D): -1.071 0.033 0.637 -0.727 -0.862 -0.208 RESID 23 (N): -1.098 -0.089 -0.379 0.243 1.509 -0.157 RESID 24 (N): 0.132 0.153 1.493 -0.648 -0.384 -0.315 RESID 25 (G): 6.568 ----- -0.174 0.266 ----- 2.693 RESID 26 (S): -3.831 -0.385 -0.886 0.570 0.490 -0.287 RESID 27 (I): 6.235 0.284 0.382 0.034 -3.192 1.718 RESID 28 (S): 5.434 -0.380 -0.410 0.769 0.009 0.964 RESID 29 (S): -2.551 0.092 0.197 0.948 -0.387 0.530 RESID 30 (S): -2.047 0.245 1.376 -0.658 -0.438 -0.041 RESID 31 (E): 2.848 0.092 -0.139 0.206 -0.273 0.399 RESID 32 (L): 0.483 0.104 0.055 0.105 0.162 0.331 RESID 33 (A): -0.766 -0.073 0.069 0.476 0.524 0.104 RESID 34 (T): 0.853 -0.175 1.054 1.051 0.167 -0.008 RESID 35 (V): 2.956 -0.238 0.876 0.601 -0.448 0.313 RESID 36 (M): -1.659 -0.264 0.032 0.983 0.875 0.938 RESID 37 (R): 1.389 0.357 2.605 0.375 0.639 0.082 RESID 38 (S): 3.961 0.037 -1.650 1.281 -0.491 0.586 RESID 39 (L): -1.025 0.338 -1.699 -3.380 -0.479 -0.567 RESID 40 (G): 2.715 ----- 0.782 0.143 ----- 0.080 RESID 41 (L): 0.202 -0.314 0.643 -0.100 -0.833 -0.044 RESID 42 (S): -3.405 -0.051 ----- -1.147 -0.602 0.333 RESID 43 (P): ----- 0.180 1.678 -0.276 -0.361 ----- RESID 44 (S): 0.994 -0.001 -1.042 -0.469 0.921 0.720 RESID 45 (E): -4.371 0.127 0.938 0.442 0.037 -0.152 RESID 46 (A): -1.752 0.027 0.280 0.443 0.590 0.150 RESID 47 (E): -0.294 -0.006 1.301 0.020 0.585 -0.624 RESID 48 (V): 0.807 -0.113 -0.289 0.653 -0.178 -0.142 RESID 49 (N): -0.303 0.177 0.198 -0.167 0.161 0.097 RESID 50 (D): -0.417 0.129 0.549 0.292 -0.582 0.683 RESID 51 (L): 2.822 0.031 0.220 0.929 0.097 -0.266 RESID 52 (M): 0.295 -0.049 -0.230 0.609 -1.057 -0.023 RESID 53 (N): -3.440 0.084 -0.298 -0.989 -0.291 -0.069 RESID 54 (E): -1.405 0.123 -1.486 -0.703 0.410 0.091 RESID 55 (I): -0.498 0.098 -0.533 -1.633 1.996 -0.204 RESID 56 (D): -2.124 -0.443 -0.962 -0.244 0.055 0.362 RESID 57 (V): 1.692 -0.039 0.415 -0.280 0.684 -0.316 RESID 58 (D): -2.214 -0.079 1.056 -0.155 -1.367 0.047 RESID 59 (G): -0.466 ----- -0.089 1.636 ----- -0.651 RESID 60 (N): 0.545 0.047 1.300 0.195 -1.656 -0.362 RESID 61 (H): 3.554 -0.417 -0.943 -0.624 0.919 1.597 RESID 62 (Q): -3.607 -0.481 0.047 -0.798 -0.574 -1.160 RESID 63 (I): -1.951 0.450 0.545 1.559 1.370 0.623 RESID 64 (E): 1.971 -0.471 0.193 3.439 -1.381 0.122 RESID 65 (F): -0.300 -0.457 0.308 1.433 -1.128 0.506 RESID 66 (S): -1.791 -0.324 0.854 -0.191 -1.403 0.545 RESID 67 (E): -0.188 0.174 -0.168 -1.631 -0.163 -0.776 RESID 68 (F): 3.323 -0.295 -1.167 -0.670 0.900 -0.398 RESID 69 (L): 2.047 -0.320 1.051 0.618 -0.257 1.318 RESID 70 (A): -1.278 0.004 0.648 0.519 -0.076 -0.744 RESID 71 (L): 1.705 0.148 0.160 0.508 -0.002 -0.321 RESID 72 (M): 0.507 -0.392 ----- -0.675 -2.717 0.210 RESID 73 (S): ----- 0.047 -2.305 -0.805 -0.056 0.114 RESID 74 (R): 0.789 -0.041 -1.427 -1.125 0.765 -0.786 RESID 75 (Q): 1.865 ----- ----- ----- 1.052 0.124 RESID 77 (K): ----- -0.212 -0.889 -0.483 0.373 ----- RESID 78 (S): 2.074 0.339 -0.102 -2.387 0.557 -0.161 RESID 79 (N): 3.206 0.167 -0.342 0.824 -0.023 0.725 RESID 80 (D): 0.728 0.379 0.830 -1.823 0.109 -0.387 RESID 81 (S): 4.137 -0.159 1.144 1.697 -1.108 0.830 RESID 82 (E): -1.657 0.127 0.299 -1.502 -0.530 -0.166 RESID 83 (Q): 2.180 -0.239 -0.621 1.301 -0.524 -0.239 RESID 84 (E): 3.002 -0.141 -0.647 -0.379 0.429 -0.287 RESID 85 (L): 0.567 0.154 ----- -1.613 1.176 0.574 RESID 86 (L): 0.675 0.182 ----- -2.113 0.137 -0.736 RESID 87 (E): 4.152 0.024 ----- 0.578 0.230 -0.341 RESID 88 (A): -0.056 -0.456 0.288 1.085 -0.817 0.329 RESID 89 (F): -5.527 0.407 0.169 0.773 -1.049 -0.227 RESID 90 (K): -1.830 -0.015 0.524 1.772 0.419 -0.244 RESID 91 (V): 0.796 -0.015 -1.272 -1.520 -0.161 0.127 RESID 92 (F): 1.423 0.173 ----- 1.552 1.865 0.347 RESID 93 (D): -4.494 -0.027 0.033 -0.994 -0.745 -0.278 RESID 94 (K): 1.987 -0.131 0.394 0.069 0.044 -0.181 RESID 95 (N): -2.434 0.104 0.950 -1.015 -1.177 0.377 RESID 96 (G): -0.467 ----- 0.492 1.633 ----- -0.078 RESID 97 (D): -2.384 -0.144 -0.262 -0.961 -1.419 -0.189 RESID 98 (G): 5.304 ----- -1.378 0.509 ----- 2.505 RESID 99 (L): 0.234 0.085 1.851 -1.224 0.170 -0.209 RESID 100 (I): 8.430 -0.349 0.365 1.629 -2.553 1.587 RESID 101 (S): 5.150 0.122 -0.783 -0.620 0.912 0.734 RESID 102 (A): 0.023 -0.950 0.306 0.638 -1.167 -0.290 RESID 103 (A): -2.842 0.104 1.936 0.061 0.381 -0.334 RESID 104 (E): 1.784 0.028 0.190 0.525 -0.587 -0.058 RESID 105 (L): 1.749 0.431 -0.055 0.898 1.900 0.311 RESID 106 (K): -1.907 -0.323 0.332 1.059 -0.054 0.108 RESID 107 (H): -0.047 -0.204 0.482 1.215 0.206 0.224 RESID 108 (V): -2.612 -0.050 2.125 0.593 0.818 0.626 RESID 109 (L): 0.384 0.210 1.318 0.352 0.577 0.953 RESID 110 (T): -0.172 0.028 0.710 1.521 0.475 0.374 RESID 111 (S): -1.700 0.097 -0.580 -0.775 -0.313 0.179 RESID 112 (I): 4.417 0.227 1.728 0.665 3.168 -0.186 RESID 113 (G): 1.357 ----- -0.342 0.546 ----- 0.550 RESID 114 (E): -4.414 0.174 -0.624 -0.512 0.388 -0.607 RESID 115 (K): 0.511 0.199 1.823 -0.744 1.820 0.082 RESID 116 (L): 5.212 -0.347 2.725 0.530 -2.338 0.186 RESID 117 (T): 3.153 -0.138 1.055 0.995 -1.600 -0.219 RESID 118 (D): 2.326 0.022 0.307 -0.383 0.007 -0.242 RESID 119 (A): 2.960 -0.084 0.939 1.199 1.172 0.304 RESID 120 (E): 0.315 0.272 -0.065 -1.620 0.033 0.406 RESID 121 (L): 6.734 0.026 0.231 1.379 -0.515 0.707 RESID 122 (E): 3.632 -0.244 0.095 -0.142 0.540 0.481 RESID 123 (H): 2.161 ----- ----- 0.868 ----- 0.479 DATA CS_STAT_INFO N RMS: 2.675 ppm Count: 116 Average Difference: -0.467 +/- 2.645 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 125 Average Difference: -0.002 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 112 Average Difference: -0.257 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 120 Average Difference: -0.085 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 114 Average Difference: 0.028 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 117 Average Difference: -0.129 +/- 0.621 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.378 0.129 RESID 2 (S): CA 58.342 58.342 58.880 -0.538 RESID 2 (S): CB 63.883 63.883 64.149 -0.266 RESID 3 (N): HA 4.764 4.764 4.867 -0.103 RESID 3 (N): C 174.784 174.784 174.994 -0.210 RESID 3 (N): CA 53.125 53.125 52.453 0.672 RESID 3 (N): CB 38.893 38.893 40.812 -1.919 RESID 4 (L): N 121.466 121.466 120.762 0.704 RESID 4 (L): HA 4.700 4.700 4.343 0.357 RESID 4 (L): C 177.665 177.665 177.672 -0.007 RESID 4 (L): CA 54.512 54.512 55.982 -1.470 RESID 4 (L): CB 43.639 43.639 42.109 1.530 RESID 4 (L): H 8.097 8.097 8.495 -0.398 RESID 5 (T): N 112.990 112.990 110.971 2.019 RESID 5 (T): HA 4.481 4.481 4.611 -0.130 RESID 5 (T): C 175.474 175.474 175.488 -0.014 RESID 5 (T): CA 60.528 60.528 60.450 0.078 RESID 5 (T): CB 71.244 71.244 70.807 0.437 RESID 5 (T): H 8.778 8.778 8.033 0.745 RESID 6 (E): N 120.343 120.343 123.168 -2.825 RESID 6 (E): HA 4.002 4.002 3.900 0.102 RESID 6 (E): C 179.568 179.568 178.462 1.106 RESID 6 (E): CA 60.176 60.176 60.384 -0.208 RESID 6 (E): CB 29.225 29.225 28.762 0.463 RESID 6 (E): H 9.078 9.078 8.925 0.153 RESID 7 (E): N 119.544 119.544 119.242 0.302 RESID 7 (E): HA 4.111 4.111 4.001 0.110 RESID 7 (E): C 179.170 179.170 179.367 -0.197 RESID 7 (E): CA 60.037 60.037 59.416 0.620 RESID 7 (E): CB 29.117 29.117 29.189 -0.072 RESID 7 (E): H 8.820 8.820 8.622 0.198 RESID 8 (Q): N 119.824 119.824 118.209 1.615 RESID 8 (Q): HA 4.164 4.164 4.114 0.050 RESID 8 (Q): C 179.652 179.652 179.044 0.608 RESID 8 (Q): CA 58.752 58.752 58.750 0.002 RESID 8 (Q): CB 29.739 29.739 28.781 0.958 RESID 8 (Q): H 7.812 7.812 7.471 0.341 RESID 9 (I): N 120.978 120.978 120.833 0.145 RESID 9 (I): HA 3.852 3.852 4.124 -0.272 RESID 9 (I): C 177.899 177.899 178.392 -0.493 RESID 9 (I): CA 66.576 66.576 65.802 0.774 RESID 9 (I): CB 37.989 37.989 37.636 0.353 RESID 9 (I): H 8.634 8.634 8.257 0.377 RESID 10 (A): N 121.528 121.528 121.160 0.368 RESID 10 (A): HA 4.106 4.106 4.067 0.039 RESID 10 (A): C 180.886 180.886 179.743 1.143 RESID 10 (A): CA 55.418 55.418 55.556 -0.138 RESID 10 (A): CB 17.775 17.775 17.946 -0.171 RESID 10 (A): H 8.142 8.142 8.506 -0.364 RESID 11 (E): N 118.807 118.807 117.578 1.229 RESID 11 (E): HA 4.214 4.214 4.151 0.063 RESID 11 (E): C 180.292 180.292 178.852 1.440 RESID 11 (E): CA 59.364 59.364 58.838 0.526 RESID 11 (E): CB 29.788 29.788 29.547 0.242 RESID 11 (E): H 7.810 7.810 8.127 -0.317 RESID 12 (F): N 118.671 118.671 120.042 -1.371 RESID 12 (F): HA 4.647 4.647 4.447 0.200 RESID 12 (F): C 179.032 179.032 177.735 1.297 RESID 12 (F): CA 63.160 63.160 61.028 2.132 RESID 12 (F): CB 39.015 39.015 38.802 0.213 RESID 12 (F): H 8.432 8.432 7.573 0.859 RESID 13 (K): N 123.536 123.536 119.231 4.305 RESID 13 (K): HA 3.840 3.840 4.273 -0.433 RESID 13 (K): C 179.114 179.114 179.181 -0.067 RESID 13 (K): CA 60.088 60.088 60.342 -0.254 RESID 13 (K): CB 31.652 31.652 32.259 -0.607 RESID 13 (K): H 8.981 8.981 8.871 0.110 RESID 14 (E): N 119.691 119.691 118.935 0.756 RESID 14 (E): HA 4.097 4.097 4.357 -0.260 RESID 14 (E): C 179.285 179.285 178.496 0.789 RESID 14 (E): CA 59.245 59.245 58.346 0.898 RESID 14 (E): CB 29.641 29.641 29.838 -0.197 RESID 14 (E): H 7.737 7.737 7.685 0.052 RESID 15 (A): N 120.127 120.127 123.009 -2.882 RESID 15 (A): HA 4.167 4.167 4.147 0.020 RESID 15 (A): C 178.607 178.607 179.569 -0.962 RESID 15 (A): CA 55.059 55.059 55.004 0.055 RESID 15 (A): CB 19.131 19.131 18.489 0.642 RESID 15 (A): H 7.747 7.747 7.738 0.009 RESID 16 (F): N 119.058 119.058 118.015 1.043 RESID 16 (F): HA 3.307 3.307 4.170 -0.863 RESID 16 (F): C 177.236 177.236 176.634 0.602 RESID 16 (F): CA 61.705 61.705 60.546 1.159 RESID 16 (F): CB 39.752 39.752 39.083 0.669 RESID 16 (F): H 8.908 8.908 8.659 0.249 RESID 17 (A): N 119.352 119.352 122.175 -2.823 RESID 17 (A): HA 4.123 4.123 4.151 -0.028 RESID 17 (A): C 178.680 178.680 178.850 -0.170 RESID 17 (A): CA 54.539 54.539 54.908 -0.369 RESID 17 (A): CB 18.215 18.215 18.383 -0.168 RESID 17 (A): H 7.877 7.877 7.590 0.287 RESID 18 (L): N 115.281 115.281 117.353 -2.072 RESID 18 (L): HA 4.055 4.055 4.013 0.042 RESID 18 (L): C 178.393 178.393 178.081 0.312 RESID 18 (L): CA 56.642 56.642 57.374 -0.732 RESID 18 (L): CB 41.743 41.743 41.268 0.475 RESID 18 (L): H 7.369 7.369 8.273 -0.904 RESID 19 (F): N 115.719 115.719 114.921 0.798 RESID 19 (F): HA 4.209 4.209 4.329 -0.120 RESID 19 (F): C 176.704 176.704 176.014 0.690 RESID 19 (F): CA 59.233 59.233 60.041 -0.807 RESID 19 (F): CB 41.670 41.670 40.224 1.446 RESID 19 (F): H 7.468 7.468 7.825 -0.357 RESID 20 (D): N 117.209 117.209 119.114 -1.905 RESID 20 (D): HA 4.461 4.461 4.473 -0.012 RESID 20 (D): C 176.557 176.557 176.367 0.190 RESID 20 (D): CA 52.245 52.245 55.641 -3.396 RESID 20 (D): CB 39.147 39.147 42.069 -2.922 RESID 20 (D): H 7.488 7.488 8.017 -0.529 RESID 21 (K): N 124.086 124.086 124.937 -0.851 RESID 21 (K): HA 3.998 3.998 4.199 -0.201 RESID 21 (K): C 177.844 177.844 177.545 0.299 RESID 21 (K): CA 58.308 58.308 58.236 0.072 RESID 21 (K): CB 32.452 32.452 32.813 -0.361 RESID 21 (K): H 7.376 7.376 8.674 -1.298 RESID 22 (D): N 114.097 114.097 115.575 -1.478 RESID 22 (D): HA 4.604 4.604 4.596 0.008 RESID 22 (D): C 176.349 176.349 176.203 0.146 RESID 22 (D): CA 52.703 52.703 53.388 -0.685 RESID 22 (D): CB 39.355 39.355 40.684 -1.329 RESID 22 (D): H 8.113 8.113 8.291 -0.178 RESID 23 (N): N 115.562 115.562 118.673 -3.111 RESID 23 (N): HA 4.395 4.395 4.544 -0.149 RESID 23 (N): C 174.864 174.864 174.792 0.072 RESID 23 (N): CA 54.400 54.400 53.603 0.797 RESID 23 (N): CB 37.924 37.924 37.530 0.394 RESID 23 (N): H 8.048 8.048 8.635 -0.587 RESID 24 (N): N 117.615 117.615 118.656 -1.041 RESID 24 (N): HA 4.835 4.835 4.800 0.035 RESID 24 (N): C 177.445 177.445 176.329 1.116 RESID 24 (N): CA 52.415 52.415 53.466 -1.051 RESID 24 (N): CB 38.481 38.481 39.423 -0.942 RESID 24 (N): H 8.517 8.517 9.155 -0.638 RESID 25 (G): N 114.308 114.308 108.046 6.262 RESID 25 (G): C 173.105 173.105 173.613 -0.508 RESID 25 (G): CA 45.480 45.480 44.963 0.517 RESID 25 (G): H 10.729 10.729 9.135 1.594 RESID 26 (S): N 113.267 113.267 117.123 -3.856 RESID 26 (S): HA 5.330 5.330 5.637 -0.307 RESID 26 (S): C 172.610 172.610 173.888 -1.278 RESID 26 (S): CA 57.375 57.375 57.543 -0.168 RESID 26 (S): CB 66.504 66.504 66.487 0.017 RESID 26 (S): H 7.773 7.773 7.872 -0.099 RESID 27 (I): N 127.124 127.124 123.056 4.068 RESID 27 (I): HA 4.888 4.888 4.423 0.465 RESID 27 (I): C 175.876 175.876 175.158 0.718 RESID 27 (I): CA 60.036 60.036 60.328 -0.292 RESID 27 (I): CB 38.896 38.896 41.386 -2.490 RESID 27 (I): H 9.848 9.848 8.291 1.557 RESID 28 (S): N 124.825 124.825 118.550 6.275 RESID 28 (S): HA 4.771 4.771 5.310 -0.539 RESID 28 (S): C 175.395 175.395 175.772 -0.377 RESID 28 (S): CA 56.680 56.680 55.172 1.508 RESID 28 (S): CB 66.154 66.154 65.810 0.344 RESID 28 (S): H 9.347 9.347 8.206 1.141 RESID 29 (S): N 116.882 116.882 121.677 -4.795 RESID 29 (S): HA 4.144 4.144 4.116 0.028 RESID 29 (S): C 176.516 176.516 176.603 -0.087 RESID 29 (S): CA 62.634 62.634 61.968 0.666 RESID 29 (S): CB 62.227 62.227 62.780 -0.553 RESID 29 (S): H 9.604 9.604 9.227 0.377 RESID 30 (S): N 116.141 116.141 117.818 -1.677 RESID 30 (S): HA 4.327 4.327 4.094 0.233 RESID 30 (S): C 177.965 177.965 176.353 1.612 RESID 30 (S): CA 61.341 61.341 62.362 -1.021 RESID 30 (S): CB 62.429 62.429 62.902 -0.473 RESID 30 (S): H 8.184 8.184 7.862 0.322 RESID 31 (E): N 124.933 124.933 121.390 3.543 RESID 31 (E): HA 4.091 4.091 4.030 0.061 RESID 31 (E): C 179.355 179.355 178.692 0.663 RESID 31 (E): CA 59.442 59.442 58.963 0.479 RESID 31 (E): CB 29.335 29.335 29.341 -0.007 RESID 31 (E): H 7.973 7.973 8.314 -0.341 RESID 32 (L): N 120.778 120.778 119.804 0.974 RESID 32 (L): HA 4.167 4.167 4.290 -0.123 RESID 32 (L): C 178.364 178.364 177.909 0.455 RESID 32 (L): CA 58.347 58.347 57.461 0.886 RESID 32 (L): CB 42.111 42.111 42.113 -0.002 RESID 32 (L): H 8.616 8.616 8.138 0.478 RESID 33 (A): N 120.423 120.423 120.938 -0.515 RESID 33 (A): HA 3.876 3.876 4.076 -0.200 RESID 33 (A): C 179.394 179.394 179.602 -0.208 RESID 33 (A): CA 55.788 55.788 55.260 0.528 RESID 33 (A): CB 18.518 18.518 18.091 0.426 RESID 33 (A): H 8.688 8.688 8.521 0.167 RESID 34 (T): N 114.299 114.299 114.325 -0.026 RESID 34 (T): HA 3.902 3.902 4.114 -0.212 RESID 34 (T): C 177.161 177.161 176.092 1.069 RESID 34 (T): CA 67.173 67.173 66.851 0.322 RESID 34 (T): CB 68.712 68.712 68.687 0.025 RESID 34 (T): H 8.219 8.219 8.376 -0.157 RESID 35 (V): N 122.638 122.638 121.564 1.074 RESID 35 (V): HA 3.584 3.584 3.676 -0.092 RESID 35 (V): C 178.403 178.403 177.167 1.236 RESID 35 (V): CA 66.884 66.884 65.984 0.900 RESID 35 (V): CB 31.361 31.361 31.698 -0.337 RESID 35 (V): H 7.791 7.791 7.804 -0.013 RESID 36 (M): N 117.307 117.307 118.603 -1.296 RESID 36 (M): HA 3.906 3.906 4.021 -0.115 RESID 36 (M): C 178.456 178.456 178.250 0.206 RESID 36 (M): CA 59.787 59.787 58.930 0.857 RESID 36 (M): CB 32.548 32.548 31.638 0.910 RESID 36 (M): H 8.308 8.308 8.037 0.271 RESID 37 (R): N 118.384 118.384 117.300 1.084 RESID 37 (R): HA 4.757 4.757 4.142 0.615 RESID 37 (R): C 181.371 181.371 178.913 2.458 RESID 37 (R): CA 58.887 58.887 58.808 0.079 RESID 37 (R): CB 30.098 30.098 29.045 1.053 RESID 37 (R): H 8.634 8.634 7.809 0.825 RESID 38 (S): N 118.916 118.916 114.120 4.796 RESID 38 (S): HA 4.339 4.339 4.210 0.129 RESID 38 (S): C 174.705 174.705 176.415 -1.710 RESID 38 (S): CA 61.793 61.793 60.604 1.189 RESID 38 (S): CB 62.713 62.713 63.135 -0.422 RESID 38 (S): H 8.226 8.226 7.885 0.341 RESID 39 (L): N 119.948 119.948 120.352 -0.404 RESID 39 (L): HA 4.296 4.296 4.025 0.271 RESID 39 (L): C 176.723 176.723 178.157 -1.434 RESID 39 (L): CA 54.560 54.560 57.440 -2.880 RESID 39 (L): CB 41.989 41.989 42.513 -0.524 RESID 39 (L): H 7.331 7.331 7.830 -0.499 RESID 40 (G): N 105.997 105.997 103.599 2.398 RESID 40 (G): C 174.405 174.405 173.616 0.789 RESID 40 (G): CA 45.188 45.188 45.228 -0.040 RESID 40 (G): H 7.889 7.889 8.104 -0.215 RESID 41 (L): N 120.071 120.071 120.716 -0.645 RESID 41 (L): HA 4.486 4.486 5.021 -0.535 RESID 41 (L): C 175.829 175.829 175.043 0.786 RESID 41 (L): CA 54.187 54.187 53.187 1.000 RESID 41 (L): CB 42.573 42.573 43.632 -1.059 RESID 41 (L): H 7.592 7.592 7.712 -0.120 RESID 42 (S): N 112.869 112.869 113.312 -0.443 RESID 42 (S): HA 4.797 4.797 4.821 -0.024 RESID 42 (S): CA 54.960 54.960 55.364 -0.404 RESID 42 (S): CB 63.177 63.177 64.358 -1.181 RESID 42 (S): H 8.761 8.761 8.214 0.547 RESID 43 (P): HA 4.708 4.708 4.492 0.216 RESID 43 (P): C 177.533 177.533 176.109 1.424 RESID 43 (P): CA 62.175 62.175 62.551 -0.376 RESID 43 (P): CB 31.874 31.874 32.351 -0.477 RESID 44 (S): N 119.089 119.089 118.130 0.959 RESID 44 (S): HA 4.574 4.574 4.497 0.077 RESID 44 (S): C 174.803 174.803 175.654 -0.851 RESID 44 (S): CA 56.786 56.786 57.927 -1.141 RESID 44 (S): CB 65.387 65.387 64.324 1.063 RESID 44 (S): H 9.014 9.014 8.352 0.662 RESID 45 (E): N 121.343 121.343 125.703 -4.360 RESID 45 (E): HA 3.944 3.944 3.844 0.100 RESID 45 (E): C 178.978 178.978 178.342 0.636 RESID 45 (E): CA 60.106 60.106 60.449 -0.343 RESID 45 (E): CB 29.303 29.303 29.710 -0.407 RESID 45 (E): H 8.925 8.925 9.006 -0.081 RESID 46 (A): N 120.822 120.822 119.649 1.173 RESID 46 (A): HA 4.146 4.146 4.160 -0.014 RESID 46 (A): C 179.782 179.782 179.399 0.383 RESID 46 (A): CA 55.086 55.086 54.505 0.581 RESID 46 (A): CB 18.256 18.256 17.801 0.455 RESID 46 (A): H 8.339 8.339 8.438 -0.099 RESID 47 (E): N 118.432 118.432 117.611 0.821 RESID 47 (E): HA 4.074 4.074 4.287 -0.213 RESID 47 (E): C 180.222 180.222 178.761 1.461 RESID 47 (E): CA 59.209 59.209 58.370 0.839 RESID 47 (E): CB 29.885 29.885 29.799 0.086 RESID 47 (E): H 7.759 7.759 7.937 -0.178 RESID 48 (V): N 120.023 120.023 121.411 -1.388 RESID 48 (V): HA 3.498 3.498 3.787 -0.289 RESID 48 (V): C 177.380 177.380 177.819 -0.439 RESID 48 (V): CA 67.258 67.258 65.424 1.835 RESID 48 (V): CB 31.361 31.361 31.003 0.357 RESID 48 (V): H 8.174 8.174 8.421 -0.247 RESID 49 (N): N 118.475 118.475 117.670 0.805 RESID 49 (N): HA 4.405 4.405 4.331 0.074 RESID 49 (N): C 177.352 177.352 175.929 1.423 RESID 49 (N): CA 56.710 56.710 56.607 0.103 RESID 49 (N): CB 38.270 38.270 38.112 0.158 RESID 49 (N): H 8.208 8.208 8.566 -0.358 RESID 50 (D): N 120.147 120.147 119.370 0.777 RESID 50 (D): HA 4.482 4.482 4.518 -0.036 RESID 50 (D): C 178.973 178.973 178.840 0.133 RESID 50 (D): CA 57.440 57.440 56.564 0.876 RESID 50 (D): CB 40.180 40.180 41.299 -1.119 RESID 50 (D): H 8.400 8.400 7.656 0.744 RESID 51 (L): N 121.706 121.706 120.277 1.429 RESID 51 (L): HA 4.108 4.108 4.140 -0.032 RESID 51 (L): C 178.796 178.796 178.890 -0.094 RESID 51 (L): CA 58.132 58.132 57.090 1.042 RESID 51 (L): CB 41.890 41.890 41.814 0.076 RESID 51 (L): H 7.830 7.830 7.501 0.329 RESID 52 (M): N 117.267 117.267 115.481 1.786 RESID 52 (M): HA 4.145 4.145 4.436 -0.291 RESID 52 (M): C 178.260 178.260 177.562 0.698 RESID 52 (M): CA 57.418 57.418 56.335 1.083 RESID 52 (M): CB 30.089 30.089 31.634 -1.544 RESID 52 (M): H 8.601 8.601 8.593 0.008 RESID 53 (N): N 115.368 115.368 118.391 -3.023 RESID 53 (N): HA 4.573 4.573 4.519 0.054 RESID 53 (N): C 176.890 176.890 176.245 0.645 RESID 53 (N): CA 55.332 55.332 56.259 -0.927 RESID 53 (N): CB 38.154 38.154 39.055 -0.901 RESID 53 (N): H 8.239 8.239 7.874 0.365 RESID 54 (E): N 117.437 117.437 117.022 0.415 RESID 54 (E): HA 4.250 4.250 4.214 0.036 RESID 54 (E): C 177.019 177.019 177.799 -0.780 RESID 54 (E): CA 57.687 57.687 58.419 -0.732 RESID 54 (E): CB 30.093 30.093 29.712 0.381 RESID 54 (E): H 7.625 7.625 7.583 0.042 RESID 55 (I): N 117.098 117.098 118.067 -0.969 RESID 55 (I): HA 3.901 3.901 4.007 -0.106 RESID 55 (I): C 176.027 176.027 175.696 0.331 RESID 55 (I): CA 62.637 62.637 62.637 -0.000 RESID 55 (I): CB 40.036 40.036 38.433 1.603 RESID 55 (I): H 7.496 7.496 7.352 0.144 RESID 56 (D): N 118.367 118.367 121.282 -2.915 RESID 56 (D): HA 4.417 4.417 4.627 -0.210 RESID 56 (D): C 175.761 175.761 176.097 -0.336 RESID 56 (D): CA 54.407 54.407 54.469 -0.062 RESID 56 (D): CB 41.233 41.233 41.136 0.097 RESID 56 (D): H 8.329 8.329 7.883 0.446 RESID 57 (V): N 126.262 126.262 123.727 2.535 RESID 57 (V): HA 4.006 4.006 4.035 -0.029 RESID 57 (V): C 177.253 177.253 176.416 0.837 RESID 57 (V): CA 64.225 64.225 63.458 0.767 RESID 57 (V): CB 33.186 33.186 32.240 0.946 RESID 57 (V): H 8.116 8.116 8.540 -0.424 RESID 58 (D): N 116.896 116.896 118.805 -1.909 RESID 58 (D): HA 4.572 4.572 4.618 -0.046 RESID 58 (D): C 177.670 177.670 176.850 0.820 RESID 58 (D): CA 53.805 53.805 53.886 -0.081 RESID 58 (D): CB 39.993 39.993 41.447 -1.454 RESID 58 (D): H 8.356 8.356 8.053 0.303 RESID 59 (G): N 107.989 107.989 108.719 -0.730 RESID 59 (G): C 174.661 174.661 174.816 -0.155 RESID 59 (G): CA 47.079 47.079 45.410 1.669 RESID 59 (G): H 7.622 7.622 8.161 -0.539 RESID 60 (N): N 118.703 118.703 117.892 0.811 RESID 60 (N): HA 4.542 4.542 4.371 0.171 RESID 60 (N): C 175.787 175.787 174.843 0.944 RESID 60 (N): CA 52.283 52.283 52.080 0.203 RESID 60 (N): CB 37.184 37.184 39.228 -2.045 RESID 60 (N): H 8.096 8.096 8.588 -0.492 RESID 61 (H): N 117.475 117.475 113.046 4.429 RESID 61 (H): HA 3.868 3.868 4.309 -0.441 RESID 61 (H): C 172.407 172.407 173.261 -0.854 RESID 61 (H): CA 56.428 56.428 56.642 -0.214 RESID 61 (H): CB 26.973 26.973 26.299 0.674 RESID 61 (H): H 9.998 9.998 8.814 1.184 RESID 62 (Q): N 112.629 112.629 116.263 -3.634 RESID 62 (Q): HA 4.809 4.809 5.414 -0.605 RESID 62 (Q): C 174.654 174.654 174.728 -0.074 RESID 62 (Q): CA 53.808 53.808 54.432 -0.624 RESID 62 (Q): CB 32.125 32.125 32.564 -0.439 RESID 62 (Q): H 7.541 7.541 8.560 -1.019 RESID 63 (I): N 123.800 123.800 125.453 -1.653 RESID 63 (I): HA 5.046 5.046 4.600 0.446 RESID 63 (I): C 176.626 176.626 176.016 0.610 RESID 63 (I): CA 59.893 59.893 58.443 1.450 RESID 63 (I): CB 39.180 39.180 37.509 1.671 RESID 63 (I): H 9.312 9.312 8.655 0.657 RESID 64 (E): N 128.941 128.941 126.825 2.116 RESID 64 (E): HA 4.976 4.976 4.542 0.434 RESID 64 (E): C 178.001 178.001 177.464 0.537 RESID 64 (E): CA 57.720 57.720 55.556 2.164 RESID 64 (E): CB 31.228 31.228 31.938 -0.710 RESID 64 (E): H 8.846 8.846 8.018 0.828 RESID 65 (F): N 124.119 124.119 120.441 3.678 RESID 65 (F): HA 3.526 3.526 4.187 -0.661 RESID 65 (F): C 176.981 176.981 177.185 -0.204 RESID 65 (F): CA 62.264 62.264 61.690 0.574 RESID 65 (F): CB 37.824 37.824 39.130 -1.306 RESID 65 (F): H 9.488 9.488 8.918 0.570 RESID 66 (S): N 112.445 112.445 115.624 -3.179 RESID 66 (S): HA 3.667 3.667 4.221 -0.554 RESID 66 (S): C 177.385 177.385 176.325 1.060 RESID 66 (S): CA 61.503 61.503 61.456 0.047 RESID 66 (S): CB 61.285 61.285 62.660 -1.375 RESID 66 (S): H 8.972 8.972 8.515 0.457 RESID 67 (E): N 122.775 122.775 123.124 -0.349 RESID 67 (E): HA 4.120 4.120 4.050 0.070 RESID 67 (E): C 178.567 178.567 178.624 -0.057 RESID 67 (E): CA 57.843 57.843 59.267 -1.425 RESID 67 (E): CB 29.249 29.249 29.514 -0.265 RESID 67 (E): H 6.799 6.799 8.326 -1.527 RESID 68 (F): N 123.231 123.231 118.960 4.271 RESID 68 (F): HA 3.831 3.831 4.122 -0.291 RESID 68 (F): C 175.936 175.936 176.919 -0.983 RESID 68 (F): CA 61.116 61.116 61.308 -0.192 RESID 68 (F): CB 40.215 40.215 39.178 1.037 RESID 68 (F): H 8.176 8.176 8.402 -0.226 RESID 69 (L): N 118.554 118.554 117.172 1.382 RESID 69 (L): HA 3.166 3.166 3.804 -0.638 RESID 69 (L): C 179.074 179.074 178.387 0.687 RESID 69 (L): CA 57.132 57.132 56.646 0.486 RESID 69 (L): CB 41.266 41.266 41.754 -0.488 RESID 69 (L): H 8.626 8.626 7.416 1.210 RESID 70 (A): N 120.878 120.878 122.915 -2.037 RESID 70 (A): HA 3.885 3.885 3.849 0.036 RESID 70 (A): C 179.914 179.914 179.360 0.554 RESID 70 (A): CA 54.970 54.970 55.085 -0.115 RESID 70 (A): CB 17.777 17.777 18.086 -0.309 RESID 70 (A): H 7.322 7.322 8.441 -1.119 RESID 71 (L): N 118.871 118.871 116.336 2.535 RESID 71 (L): HA 3.928 3.928 3.724 0.204 RESID 71 (L): C 178.009 178.009 177.750 0.259 RESID 71 (L): CA 57.744 57.744 56.997 0.747 RESID 71 (L): CB 41.412 41.412 41.325 0.087 RESID 71 (L): H 7.219 7.219 7.589 -0.370 RESID 72 (M): N 113.480 113.480 111.475 2.005 RESID 72 (M): HA 4.165 4.165 4.581 -0.416 RESID 72 (M): CA 55.413 55.413 55.802 -0.389 RESID 72 (M): CB 31.199 31.199 33.876 -2.677 RESID 72 (M): H 7.486 7.486 7.776 -0.290 RESID 73 (S): HA 4.337 4.337 4.617 -0.280 RESID 73 (S): C 174.241 174.241 175.262 -1.021 RESID 73 (S): CA 59.132 59.132 59.280 -0.148 RESID 73 (S): CB 63.649 63.649 64.286 -0.637 RESID 73 (S): H 7.699 7.699 7.757 -0.058 RESID 74 (R): N 121.213 121.213 121.069 0.144 RESID 74 (R): HA 4.211 4.211 4.239 -0.028 RESID 74 (R): C 175.638 175.638 175.602 0.036 RESID 74 (R): CA 56.850 56.850 56.559 0.291 RESID 74 (R): CB 30.672 30.672 30.038 0.635 RESID 74 (R): H 7.400 7.400 7.905 -0.505 RESID 75 (Q): N 118.914 118.914 117.427 1.487 RESID 75 (Q): CB 29.315 29.315 28.772 0.543 RESID 75 (Q): H 8.090 8.090 7.556 0.534 RESID 77 (K): HA 4.387 4.387 4.285 0.102 RESID 77 (K): C 176.410 176.410 174.885 1.525 RESID 77 (K): CA 56.042 56.042 55.386 0.656 RESID 77 (K): CB 33.157 33.157 33.589 -0.432 RESID 78 (S): N 116.257 116.257 115.693 0.564 RESID 78 (S): HA 4.422 4.422 4.119 0.303 RESID 78 (S): C 174.436 174.436 173.060 1.376 RESID 78 (S): CA 58.366 58.366 59.314 -0.948 RESID 78 (S): CB 63.855 63.855 62.492 1.363 RESID 78 (S): H 8.332 8.332 8.673 -0.341 RESID 79 (N): N 120.267 120.267 116.766 3.501 RESID 79 (N): HA 4.727 4.727 4.725 0.002 RESID 79 (N): C 174.966 174.966 172.954 2.012 RESID 79 (N): CA 53.467 53.467 53.434 0.033 RESID 79 (N): CB 38.869 38.869 39.777 -0.908 RESID 79 (N): H 8.548 8.548 7.770 0.778 RESID 80 (D): N 119.659 119.659 123.800 -4.141 RESID 80 (D): HA 4.617 4.617 4.859 -0.242 RESID 80 (D): C 176.412 176.412 175.940 0.472 RESID 80 (D): CA 54.710 54.710 53.046 1.664 RESID 80 (D): CB 41.223 41.223 41.721 -0.498 RESID 80 (D): H 8.325 8.325 8.719 -0.394 RESID 81 (S): N 115.425 115.425 115.920 -0.495 RESID 81 (S): HA 4.414 4.414 4.322 0.092 RESID 81 (S): C 174.733 174.733 174.960 -0.227 RESID 81 (S): CA 59.183 59.183 60.285 -1.103 RESID 81 (S): CB 63.784 63.784 64.172 -0.388 RESID 81 (S): H 8.256 8.256 8.126 0.130 RESID 82 (E): N 121.456 121.456 122.360 -0.904 RESID 82 (E): HA 4.323 4.323 4.428 -0.105 RESID 82 (E): C 176.385 176.385 175.721 0.664 RESID 82 (E): CA 56.728 56.728 56.031 0.697 RESID 82 (E): CB 29.872 29.872 30.076 -0.204 RESID 82 (E): H 8.375 8.375 7.989 0.386 RESID 83 (Q): N 120.069 120.069 123.661 -3.592 RESID 83 (Q): HA 4.305 4.305 4.487 -0.182 RESID 83 (Q): C 176.054 176.054 175.686 0.368 RESID 83 (Q): CA 56.147 56.147 55.724 0.423 RESID 83 (Q): CB 29.303 29.303 29.376 -0.073 RESID 83 (Q): H 8.233 8.233 8.660 -0.427 RESID 84 (E): N 122.390 122.390 117.927 4.463 RESID 84 (E): HA 4.291 4.291 4.275 0.016 RESID 84 (E): C 177.528 177.528 177.078 0.450 RESID 84 (E): CA 57.198 57.198 57.535 -0.337 RESID 84 (E): CB 30.113 30.113 29.444 0.669 RESID 84 (E): H 8.567 8.567 8.095 0.472 RESID 85 (L): N 122.788 122.788 120.480 2.308 RESID 85 (L): HA 4.195 4.195 4.176 0.019 RESID 85 (L): CA 56.517 56.517 57.178 -0.661 RESID 85 (L): CB 42.416 42.416 41.249 1.167 RESID 85 (L): H 8.434 8.434 8.021 0.413 RESID 86 (L): N 119.558 119.558 114.900 4.658 RESID 86 (L): HA 4.157 4.157 3.930 0.227 RESID 86 (L): CA 56.119 56.119 58.008 -1.889 RESID 86 (L): CB 41.558 41.558 41.015 0.543 RESID 86 (L): H 8.037 8.037 8.182 -0.145 RESID 87 (E): N 121.323 121.323 118.872 2.451 RESID 87 (E): HA 3.923 3.923 4.144 -0.221 RESID 87 (E): CA 59.547 59.547 58.510 1.037 RESID 87 (E): CB 29.343 29.343 29.312 0.031 RESID 87 (E): H 8.192 8.192 8.113 0.079 RESID 88 (A): N 119.942 119.942 122.287 -2.345 RESID 88 (A): HA 4.076 4.076 4.180 -0.104 RESID 88 (A): C 178.281 178.281 178.043 0.238 RESID 88 (A): CA 54.481 54.481 54.033 0.448 RESID 88 (A): CB 18.810 18.810 18.862 -0.052 RESID 88 (A): H 8.363 8.363 7.551 0.812 RESID 89 (F): N 111.807 111.807 116.791 -4.984 RESID 89 (F): HA 4.489 4.489 4.454 0.035 RESID 89 (F): C 176.632 176.632 175.578 1.054 RESID 89 (F): CA 58.478 58.478 56.705 1.774 RESID 89 (F): CB 38.642 38.642 40.325 -1.683 RESID 89 (F): H 7.855 7.855 8.175 -0.320 RESID 90 (K): N 120.375 120.375 122.012 -1.637 RESID 90 (K): HA 3.998 3.998 4.167 -0.169 RESID 90 (K): C 178.490 178.490 176.377 2.113 RESID 90 (K): CA 59.994 59.994 57.658 2.336 RESID 90 (K): CB 31.914 31.914 32.002 -0.088 RESID 90 (K): H 7.957 7.957 7.787 0.170 RESID 91 (V): N 116.643 116.643 118.496 -1.853 RESID 91 (V): HA 3.874 3.874 3.709 0.165 RESID 91 (V): C 175.413 175.413 177.008 -1.595 RESID 91 (V): CA 63.693 63.693 65.044 -1.351 RESID 91 (V): CB 31.234 31.234 31.682 -0.448 RESID 91 (V): H 7.389 7.389 7.934 -0.545 RESID 92 (F): N 115.769 115.769 115.256 0.513 RESID 92 (F): HA 4.520 4.520 4.479 0.041 RESID 92 (F): CA 59.175 59.175 57.197 1.978 RESID 92 (F): CB 40.234 40.234 38.968 1.266 RESID 92 (F): H 7.534 7.534 7.218 0.316 RESID 93 (D): N 115.397 115.397 119.339 -3.942 RESID 93 (D): HA 4.858 4.858 4.688 0.170 RESID 93 (D): C 177.421 177.421 177.581 -0.160 RESID 93 (D): CA 52.466 52.466 54.781 -2.315 RESID 93 (D): CB 38.980 38.980 40.148 -1.168 RESID 93 (D): H 7.543 7.543 8.458 -0.915 RESID 94 (K): N 125.591 125.591 123.585 2.006 RESID 94 (K): HA 4.079 4.079 4.243 -0.164 RESID 94 (K): C 177.856 177.856 177.598 0.258 RESID 94 (K): CA 57.930 57.930 57.255 0.674 RESID 94 (K): CB 32.394 32.394 32.546 -0.152 RESID 94 (K): H 7.873 7.873 8.194 -0.321 RESID 95 (N): N 112.796 112.796 115.800 -3.004 RESID 95 (N): HA 4.797 4.797 4.723 0.074 RESID 95 (N): C 176.619 176.619 175.678 0.941 RESID 95 (N): CA 51.910 51.910 52.551 -0.641 RESID 95 (N): CB 37.276 37.276 37.807 -0.531 RESID 95 (N): H 8.272 8.272 7.827 0.445 RESID 96 (G): N 109.132 109.132 108.753 0.379 RESID 96 (G): C 174.799 174.799 173.916 0.883 RESID 96 (G): CA 47.571 47.571 46.500 1.071 RESID 96 (G): H 7.654 7.654 7.658 -0.004 RESID 97 (D): N 118.796 118.796 120.009 -1.213 RESID 97 (D): HA 4.530 4.530 4.588 -0.058 RESID 97 (D): C 177.137 177.137 177.292 -0.155 RESID 97 (D): CA 53.392 53.392 53.748 -0.356 RESID 97 (D): CB 40.389 40.389 42.531 -2.142 RESID 97 (D): H 8.090 8.090 8.414 -0.324 RESID 98 (G): N 112.962 112.962 106.940 6.022 RESID 98 (G): C 172.142 172.142 173.658 -1.516 RESID 98 (G): CA 45.724 45.724 45.568 0.156 RESID 98 (G): H 10.329 10.329 8.035 2.294 RESID 99 (L): N 119.691 119.691 122.574 -2.883 RESID 99 (L): HA 4.762 4.762 4.718 0.044 RESID 99 (L): C 176.162 176.162 174.732 1.430 RESID 99 (L): CA 52.824 52.824 53.864 -1.040 RESID 99 (L): CB 44.782 44.782 44.754 0.028 RESID 99 (L): H 8.000 8.000 7.912 0.088 RESID 100 (I): N 127.464 127.464 117.389 10.075 RESID 100 (I): HA 4.674 4.674 5.011 -0.337 RESID 100 (I): C 175.006 175.006 174.371 0.635 RESID 100 (I): CA 60.420 60.420 58.420 2.000 RESID 100 (I): CB 37.811 37.811 40.858 -3.047 RESID 100 (I): H 9.491 9.491 8.096 1.395 RESID 101 (S): N 123.104 123.104 117.138 5.966 RESID 101 (S): HA 4.770 4.770 4.900 -0.130 RESID 101 (S): C 174.847 174.847 175.328 -0.481 RESID 101 (S): CA 55.854 55.854 56.590 -0.736 RESID 101 (S): CB 65.994 65.994 65.463 0.531 RESID 101 (S): H 9.058 9.058 8.095 0.963 RESID 102 (A): N 124.316 124.316 123.683 0.633 RESID 102 (A): HA 3.616 3.616 3.691 -0.075 RESID 102 (A): C 179.388 179.388 179.040 0.348 RESID 102 (A): CA 55.724 55.724 54.947 0.777 RESID 102 (A): CB 17.315 17.315 17.205 0.110 RESID 102 (A): H 8.587 8.587 8.771 -0.184 RESID 103 (A): N 118.346 118.346 120.381 -2.035 RESID 103 (A): HA 4.000 4.000 3.759 0.241 RESID 103 (A): C 181.188 181.188 179.023 2.165 RESID 103 (A): CA 55.058 55.058 55.255 -0.197 RESID 103 (A): CB 18.389 18.389 17.808 0.581 RESID 103 (A): H 8.266 8.266 8.307 -0.041 RESID 104 (E): N 120.568 120.568 117.069 3.499 RESID 104 (E): HA 4.056 4.056 4.000 0.056 RESID 104 (E): C 178.762 178.762 177.395 1.367 RESID 104 (E): CA 59.968 59.968 58.901 1.067 RESID 104 (E): CB 28.911 28.911 29.536 -0.625 RESID 104 (E): H 7.928 7.928 8.201 -0.273 RESID 105 (L): N 117.903 117.903 117.564 0.339 RESID 105 (L): HA 4.029 4.029 3.937 0.092 RESID 105 (L): C 178.497 178.497 178.980 -0.483 RESID 105 (L): CA 58.453 58.453 56.200 2.253 RESID 105 (L): CB 43.192 43.192 42.482 0.710 RESID 105 (L): H 7.926 7.926 7.775 0.151 RESID 106 (K): N 115.836 115.836 119.521 -3.685 RESID 106 (K): HA 3.799 3.799 4.066 -0.267 RESID 106 (K): C 179.102 179.102 178.491 0.611 RESID 106 (K): CA 60.172 60.172 59.075 1.097 RESID 106 (K): CB 32.610 32.610 31.804 0.806 RESID 106 (K): H 8.337 8.337 8.384 -0.047 RESID 107 (H): N 119.620 119.620 118.314 1.306 RESID 107 (H): HA 4.254 4.254 4.569 -0.315 RESID 107 (H): C 178.167 178.167 177.000 1.167 RESID 107 (H): CA 59.928 59.928 57.917 2.010 RESID 107 (H): CB 30.584 30.584 31.170 -0.586 RESID 107 (H): H 8.502 8.502 8.342 0.160 RESID 108 (V): N 118.595 118.595 121.572 -2.977 RESID 108 (V): HA 3.656 3.656 3.684 -0.028 RESID 108 (V): C 178.608 178.608 177.094 1.514 RESID 108 (V): CA 66.356 66.356 65.837 0.519 RESID 108 (V): CB 32.315 32.315 31.584 0.731 RESID 108 (V): H 8.348 8.348 7.900 0.448 RESID 109 (L): N 116.755 116.755 116.337 0.418 RESID 109 (L): HA 4.144 4.144 3.977 0.167 RESID 109 (L): C 179.267 179.267 177.554 1.713 RESID 109 (L): CA 57.454 57.454 56.745 0.709 RESID 109 (L): CB 42.103 42.103 41.562 0.541 RESID 109 (L): H 8.251 8.251 7.407 0.844 RESID 110 (T): N 111.046 111.046 111.611 -0.565 RESID 110 (T): HA 4.256 4.256 4.288 -0.032 RESID 110 (T): C 175.897 175.897 174.639 1.258 RESID 110 (T): CA 64.465 64.465 62.511 1.954 RESID 110 (T): CB 69.431 69.431 69.064 0.367 RESID 110 (T): H 8.085 8.085 7.728 0.357 RESID 111 (S): N 117.074 117.074 118.124 -1.050 RESID 111 (S): HA 4.406 4.406 4.202 0.204 RESID 111 (S): C 175.051 175.051 175.530 -0.479 RESID 111 (S): CA 59.968 59.968 60.660 -0.692 RESID 111 (S): CB 63.391 63.391 64.122 -0.731 RESID 111 (S): H 7.681 7.681 7.719 -0.038 RESID 112 (I): N 119.783 119.783 117.823 1.960 RESID 112 (I): HA 4.091 4.091 3.744 0.347 RESID 112 (I): C 177.040 177.040 175.991 1.049 RESID 112 (I): CA 62.524 62.524 61.578 0.946 RESID 112 (I): CB 38.344 38.344 35.522 2.822 RESID 112 (I): H 7.444 7.444 7.568 -0.124 RESID 113 (G): N 110.432 110.432 108.735 1.697 RESID 113 (G): C 174.442 174.442 175.163 -0.721 RESID 113 (G): CA 45.643 45.643 44.798 0.845 RESID 113 (G): H 8.148 8.148 8.266 -0.118 RESID 114 (E): N 120.374 120.374 122.420 -2.046 RESID 114 (E): HA 4.266 4.266 3.969 0.297 RESID 114 (E): C 176.556 176.556 177.239 -0.683 RESID 114 (E): CA 56.773 56.773 58.347 -1.574 RESID 114 (E): CB 30.290 30.290 29.181 1.109 RESID 114 (E): H 8.092 8.092 8.173 -0.081 RESID 115 (K): N 121.383 121.383 120.821 0.562 RESID 115 (K): HA 4.335 4.335 4.123 0.212 RESID 115 (K): C 176.654 176.654 174.967 1.687 RESID 115 (K): CA 56.299 56.299 56.892 -0.593 RESID 115 (K): CB 32.839 32.839 32.831 0.008 RESID 115 (K): H 8.221 8.221 8.124 0.097 RESID 116 (L): N 123.146 123.146 119.597 3.549 RESID 116 (L): HA 4.421 4.421 4.717 -0.296 RESID 116 (L): C 177.677 177.677 174.541 3.136 RESID 116 (L): CA 55.320 55.320 54.955 0.365 RESID 116 (L): CB 42.309 42.309 43.787 -1.478 RESID 116 (L): H 8.265 8.265 8.147 0.118 RESID 117 (T): N 113.859 113.859 112.045 1.814 RESID 117 (T): HA 4.337 4.337 4.516 -0.179 RESID 117 (T): C 174.535 174.535 173.776 0.759 RESID 117 (T): CA 61.824 61.824 60.227 1.597 RESID 117 (T): CB 70.096 70.096 71.510 -1.414 RESID 117 (T): H 8.182 8.182 7.834 0.348 RESID 118 (D): N 122.049 122.049 118.829 3.220 RESID 118 (D): HA 4.533 4.533 4.775 -0.242 RESID 118 (D): C 176.728 176.728 177.449 -0.721 RESID 118 (D): CA 55.218 55.218 56.015 -0.797 RESID 118 (D): CB 40.852 40.852 41.014 -0.161 RESID 118 (D): H 8.367 8.367 8.462 -0.095 RESID 119 (A): N 123.432 123.432 119.627 3.805 RESID 119 (A): HA 4.219 4.219 4.313 -0.094 RESID 119 (A): C 178.486 178.486 177.705 0.781 RESID 119 (A): CA 53.433 53.433 52.504 0.929 RESID 119 (A): CB 19.075 19.075 18.377 0.698 RESID 119 (A): H 8.206 8.206 7.710 0.496 RESID 120 (E): N 118.592 118.592 117.008 1.584 RESID 120 (E): HA 4.182 4.182 4.178 0.004 RESID 120 (E): C 177.133 177.133 177.260 -0.127 RESID 120 (E): CA 57.105 57.105 58.573 -1.468 RESID 120 (E): CB 30.052 30.052 29.703 0.350 RESID 120 (E): H 8.187 8.187 8.447 -0.260 RESID 121 (L): N 121.427 121.427 112.994 8.433 RESID 121 (L): HA 4.204 4.204 4.472 -0.268 RESID 121 (L): C 177.710 177.710 176.598 1.112 RESID 121 (L): CA 55.752 55.752 54.580 1.172 RESID 121 (L): CB 42.258 42.258 43.191 -0.933 RESID 121 (L): H 8.020 8.020 7.097 0.923 RESID 122 (E): N 119.850 119.850 119.910 -0.060 RESID 122 (E): HA 4.127 4.127 3.993 0.134 RESID 122 (E): C 176.518 176.518 175.501 1.017 RESID 122 (E): CA 57.014 57.014 57.343 -0.329 RESID 122 (E): CB 30.056 30.056 29.182 0.874 RESID 122 (E): H 8.118 8.118 7.723 0.395 RESID 123 (H): N 118.817 118.817 123.531 -4.714 RESID 123 (H): CA 56.259 56.259 53.638 2.621 RESID 123 (H): H 8.106 8.106 8.038 0.068 N HA C CA CB H RESID 3 (N): ----- -0.103 -0.210 0.672 -1.919 ----- RESID 4 (L): 0.704 0.357 -0.007 -1.470 1.530 -0.398 RESID 5 (T): 2.019 -0.130 -0.014 0.078 0.437 0.745 RESID 6 (E): -2.825 0.102 1.106 -0.208 0.463 0.153 RESID 7 (E): 0.302 0.110 -0.197 0.620 -0.072 0.198 RESID 8 (Q): 1.615 0.050 0.608 0.002 0.958 0.341 RESID 9 (I): 0.145 -0.272 -0.493 0.774 0.353 0.377 RESID 10 (A): 0.368 0.039 1.143 -0.138 -0.171 -0.364 RESID 11 (E): 1.229 0.063 1.440 0.526 0.242 -0.317 RESID 12 (F): -1.371 0.200 1.297 2.132 0.213 0.859 RESID 13 (K): 4.305 -0.433 -0.067 -0.254 -0.607 0.110 RESID 14 (E): 0.756 -0.260 0.789 0.898 -0.197 0.052 RESID 15 (A): -2.882 0.020 -0.962 0.055 0.642 0.009 RESID 16 (F): 1.043 -0.863 0.602 1.159 0.669 0.249 RESID 17 (A): -2.823 -0.028 -0.170 -0.369 -0.168 0.287 RESID 18 (L): -2.072 0.042 0.312 -0.732 0.475 -0.904 RESID 19 (F): 0.798 -0.120 0.690 -0.807 1.446 -0.357 RESID 20 (D): -1.905 -0.012 0.190 -3.396 -2.922 -0.529 RESID 21 (K): -0.851 -0.201 0.299 0.072 -0.361 -1.298 RESID 22 (D): -1.478 0.008 0.146 -0.685 -1.329 -0.178 RESID 23 (N): -3.111 -0.149 0.072 0.797 0.394 -0.587 RESID 24 (N): -1.041 0.035 1.116 -1.051 -0.942 -0.638 RESID 25 (G): 6.262 ----- -0.508 0.517 ----- 1.594 RESID 26 (S): -3.856 -0.307 -1.278 -0.168 0.017 -0.099 RESID 27 (I): 4.068 0.465 0.718 -0.292 -2.490 1.557 RESID 28 (S): 6.275 -0.539 -0.377 1.508 0.344 1.141 RESID 29 (S): -4.795 0.028 -0.087 0.666 -0.553 0.377 RESID 30 (S): -1.677 0.233 1.612 -1.021 -0.473 0.322 RESID 31 (E): 3.543 0.061 0.663 0.479 -0.007 -0.341 RESID 32 (L): 0.974 -0.123 0.455 0.886 -0.002 0.478 RESID 33 (A): -0.515 -0.200 -0.208 0.528 0.426 0.167 RESID 34 (T): -0.026 -0.212 1.069 0.322 0.025 -0.157 RESID 35 (V): 1.074 -0.092 1.236 0.900 -0.337 -0.013 RESID 36 (M): -1.296 -0.115 0.206 0.857 0.910 0.271 RESID 37 (R): 1.084 0.615 2.458 0.079 1.053 0.825 RESID 38 (S): 4.796 0.129 -1.710 1.189 -0.422 0.341 RESID 39 (L): -0.404 0.271 -1.434 -2.880 -0.524 -0.499 RESID 40 (G): 2.398 ----- 0.789 -0.040 ----- -0.215 RESID 41 (L): -0.645 -0.535 0.786 1.000 -1.059 -0.120 RESID 42 (S): -0.443 -0.024 ----- -0.404 -1.181 0.547 RESID 43 (P): ----- 0.216 1.424 -0.376 -0.477 ----- RESID 44 (S): 0.959 0.077 -0.851 -1.141 1.063 0.662 RESID 45 (E): -4.360 0.100 0.636 -0.343 -0.407 -0.081 RESID 46 (A): 1.173 -0.014 0.383 0.581 0.455 -0.099 RESID 47 (E): 0.821 -0.213 1.461 0.839 0.086 -0.178 RESID 48 (V): -1.388 -0.289 -0.439 1.835 0.357 -0.247 RESID 49 (N): 0.805 0.074 1.423 0.103 0.158 -0.358 RESID 50 (D): 0.777 -0.036 0.133 0.876 -1.119 0.744 RESID 51 (L): 1.429 -0.032 -0.094 1.042 0.076 0.329 RESID 52 (M): 1.786 -0.291 0.698 1.083 -1.544 0.008 RESID 53 (N): -3.023 0.054 0.645 -0.927 -0.901 0.365 RESID 54 (E): 0.415 0.036 -0.780 -0.732 0.381 0.042 RESID 55 (I): -0.969 -0.106 0.331 -0.000 1.603 0.144 RESID 56 (D): -2.915 -0.210 -0.336 -0.062 0.097 0.446 RESID 57 (V): 2.535 -0.029 0.837 0.767 0.946 -0.424 RESID 58 (D): -1.909 -0.046 0.820 -0.081 -1.454 0.303 RESID 59 (G): -0.730 ----- -0.155 1.669 ----- -0.539 RESID 60 (N): 0.811 0.171 0.944 0.203 -2.045 -0.492 RESID 61 (H): 4.429 -0.441 -0.854 -0.214 0.674 1.184 RESID 62 (Q): -3.634 -0.605 -0.074 -0.624 -0.439 -1.019 RESID 63 (I): -1.653 0.446 0.610 1.450 1.671 0.657 RESID 64 (E): 2.116 0.434 0.537 2.164 -0.710 0.828 RESID 65 (F): 3.678 -0.661 -0.204 0.574 -1.306 0.570 RESID 66 (S): -3.179 -0.554 1.060 0.047 -1.375 0.457 RESID 67 (E): -0.349 0.070 -0.057 -1.425 -0.265 -1.527 RESID 68 (F): 4.271 -0.291 -0.983 -0.192 1.037 -0.226 RESID 69 (L): 1.382 -0.638 0.687 0.486 -0.488 1.210 RESID 70 (A): -2.037 0.036 0.554 -0.115 -0.309 -1.119 RESID 71 (L): 2.535 0.204 0.259 0.747 0.087 -0.370 RESID 72 (M): 2.005 -0.416 ----- -0.389 -2.677 -0.290 RESID 73 (S): ----- -0.280 -1.021 -0.148 -0.637 -0.058 RESID 74 (R): 0.144 -0.028 0.036 0.291 0.635 -0.505 RESID 75 (Q): 1.487 ----- ----- ----- 0.543 0.534 RESID 77 (K): ----- 0.102 1.525 0.656 -0.432 ----- RESID 78 (S): 0.564 0.303 1.376 -0.948 1.363 -0.341 RESID 79 (N): 3.501 0.002 2.012 0.033 -0.908 0.778 RESID 80 (D): -4.141 -0.242 0.472 1.664 -0.498 -0.394 RESID 81 (S): -0.495 0.092 -0.227 -1.103 -0.388 0.130 RESID 82 (E): -0.904 -0.105 0.664 0.697 -0.204 0.386 RESID 83 (Q): -3.592 -0.182 0.368 0.423 -0.073 -0.427 RESID 84 (E): 4.463 0.016 0.450 -0.337 0.669 0.472 RESID 85 (L): 2.308 0.019 ----- -0.661 1.167 0.413 RESID 86 (L): 4.658 0.227 ----- -1.889 0.543 -0.145 RESID 87 (E): 2.451 -0.221 ----- 1.037 0.031 0.079 RESID 88 (A): -2.345 -0.104 0.238 0.448 -0.052 0.812 RESID 89 (F): -4.984 0.035 1.054 1.774 -1.683 -0.320 RESID 90 (K): -1.637 -0.169 2.113 2.336 -0.088 0.170 RESID 91 (V): -1.853 0.165 -1.595 -1.351 -0.448 -0.545 RESID 92 (F): 0.513 0.041 ----- 1.978 1.266 0.316 RESID 93 (D): -3.942 0.170 -0.160 -2.315 -1.168 -0.915 RESID 94 (K): 2.006 -0.164 0.258 0.674 -0.152 -0.321 RESID 95 (N): -3.004 0.074 0.941 -0.641 -0.531 0.445 RESID 96 (G): 0.379 ----- 0.883 1.071 ----- -0.004 RESID 97 (D): -1.213 -0.058 -0.155 -0.356 -2.142 -0.324 RESID 98 (G): 6.022 ----- -1.516 0.156 ----- 2.294 RESID 99 (L): -2.883 0.044 1.430 -1.040 0.028 0.088 RESID 100 (I): 10.075 -0.337 0.635 2.000 -3.047 1.395 RESID 101 (S): 5.966 -0.130 -0.481 -0.736 0.531 0.963 RESID 102 (A): 0.633 -0.075 0.348 0.777 0.110 -0.184 RESID 103 (A): -2.035 0.241 2.165 -0.197 0.581 -0.041 RESID 104 (E): 3.499 0.056 1.367 1.067 -0.625 -0.273 RESID 105 (L): 0.339 0.092 -0.483 2.253 0.710 0.151 RESID 106 (K): -3.685 -0.267 0.611 1.097 0.806 -0.047 RESID 107 (H): 1.306 -0.315 1.167 2.010 -0.586 0.160 RESID 108 (V): -2.977 -0.028 1.514 0.519 0.731 0.448 RESID 109 (L): 0.418 0.167 1.713 0.709 0.541 0.844 RESID 110 (T): -0.565 -0.032 1.258 1.954 0.367 0.357 RESID 111 (S): -1.050 0.204 -0.479 -0.692 -0.731 -0.038 RESID 112 (I): 1.960 0.347 1.049 0.946 2.822 -0.124 RESID 113 (G): 1.697 ----- -0.721 0.845 ----- -0.118 RESID 114 (E): -2.046 0.297 -0.683 -1.574 1.109 -0.081 RESID 115 (K): 0.562 0.212 1.687 -0.593 0.008 0.097 RESID 116 (L): 3.549 -0.296 3.136 0.365 -1.478 0.118 RESID 117 (T): 1.814 -0.179 0.759 1.597 -1.414 0.348 RESID 118 (D): 3.220 -0.242 -0.721 -0.797 -0.161 -0.095 RESID 119 (A): 3.805 -0.094 0.781 0.929 0.698 0.496 RESID 120 (E): 1.584 0.004 -0.127 -1.468 0.350 -0.260 RESID 121 (L): 8.433 -0.268 1.112 1.172 -0.933 0.923 RESID 122 (E): -0.060 0.134 1.017 -0.329 0.874 0.395 RESID 123 (H): -4.714 ----- ----- 2.621 ----- 0.068 DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 116 Average Difference: -0.386 +/- 2.859 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 125 Average Difference: 0.019 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 112 Average Difference: -0.415 +/- 0.892 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 120 Average Difference: -0.225 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 114 Average Difference: 0.124 +/- 0.995 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 117 Average Difference: -0.112 +/- 0.589 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.595 -0.088 RESID 2 (S): CA 58.342 58.342 57.647 0.695 RESID 2 (S): CB 63.883 63.883 63.173 0.710 RESID 3 (N): HA 4.764 4.764 4.608 0.156 RESID 3 (N): C 174.784 174.784 175.606 -0.822 RESID 3 (N): CA 53.125 53.125 52.831 0.294 RESID 3 (N): CB 38.893 38.893 38.733 0.160 RESID 4 (L): N 121.466 121.466 122.467 -1.001 RESID 4 (L): HA 4.700 4.700 4.486 0.214 RESID 4 (L): C 177.665 177.665 177.350 0.315 RESID 4 (L): CA 54.512 54.512 55.778 -1.266 RESID 4 (L): CB 43.639 43.639 42.034 1.605 RESID 4 (L): H 8.097 8.097 8.473 -0.376 RESID 5 (T): N 112.990 112.990 114.415 -1.425 RESID 5 (T): HA 4.481 4.481 4.596 -0.115 RESID 5 (T): C 175.474 175.474 175.493 -0.019 RESID 5 (T): CA 60.528 60.528 59.694 0.834 RESID 5 (T): CB 71.244 71.244 71.434 -0.190 RESID 5 (T): H 8.778 8.778 7.706 1.072 RESID 6 (E): N 120.343 120.343 121.830 -1.487 RESID 6 (E): HA 4.002 4.002 3.965 0.037 RESID 6 (E): C 179.568 179.568 178.481 1.087 RESID 6 (E): CA 60.176 60.176 60.389 -0.213 RESID 6 (E): CB 29.225 29.225 29.213 0.012 RESID 6 (E): H 9.078 9.078 8.979 0.099 RESID 7 (E): N 119.544 119.544 120.020 -0.476 RESID 7 (E): HA 4.111 4.111 3.973 0.138 RESID 7 (E): C 179.170 179.170 179.309 -0.139 RESID 7 (E): CA 60.037 60.037 59.209 0.828 RESID 7 (E): CB 29.117 29.117 29.086 0.031 RESID 7 (E): H 8.820 8.820 8.162 0.658 RESID 8 (Q): N 119.824 119.824 117.847 1.977 RESID 8 (Q): HA 4.164 4.164 4.065 0.099 RESID 8 (Q): C 179.652 179.652 178.762 0.890 RESID 8 (Q): CA 58.752 58.752 58.623 0.129 RESID 8 (Q): CB 29.739 29.739 28.773 0.966 RESID 8 (Q): H 7.812 7.812 7.447 0.365 RESID 9 (I): N 120.978 120.978 120.264 0.714 RESID 9 (I): HA 3.852 3.852 4.013 -0.161 RESID 9 (I): C 177.899 177.899 178.580 -0.681 RESID 9 (I): CA 66.576 66.576 65.874 0.702 RESID 9 (I): CB 37.989 37.989 37.616 0.373 RESID 9 (I): H 8.634 8.634 8.745 -0.111 RESID 10 (A): N 121.528 121.528 120.804 0.724 RESID 10 (A): HA 4.106 4.106 4.167 -0.061 RESID 10 (A): C 180.886 180.886 179.472 1.414 RESID 10 (A): CA 55.418 55.418 55.153 0.265 RESID 10 (A): CB 17.775 17.775 18.042 -0.267 RESID 10 (A): H 8.142 8.142 8.449 -0.307 RESID 11 (E): N 118.807 118.807 120.207 -1.400 RESID 11 (E): HA 4.214 4.214 4.056 0.158 RESID 11 (E): C 180.292 180.292 179.111 1.181 RESID 11 (E): CA 59.364 59.364 59.237 0.127 RESID 11 (E): CB 29.788 29.788 29.505 0.283 RESID 11 (E): H 7.810 7.810 8.088 -0.278 RESID 12 (F): N 118.671 118.671 119.661 -0.990 RESID 12 (F): HA 4.647 4.647 4.463 0.184 RESID 12 (F): C 179.032 179.032 178.093 0.939 RESID 12 (F): CA 63.160 63.160 61.482 1.678 RESID 12 (F): CB 39.015 39.015 38.528 0.487 RESID 12 (F): H 8.432 8.432 8.779 -0.347 RESID 13 (K): N 123.536 123.536 118.934 4.602 RESID 13 (K): HA 3.840 3.840 3.833 0.007 RESID 13 (K): C 179.114 179.114 179.289 -0.175 RESID 13 (K): CA 60.088 60.088 60.106 -0.018 RESID 13 (K): CB 31.652 31.652 32.091 -0.439 RESID 13 (K): H 8.981 8.981 8.277 0.704 RESID 14 (E): N 119.691 119.691 118.863 0.828 RESID 14 (E): HA 4.097 4.097 4.304 -0.207 RESID 14 (E): C 179.285 179.285 178.718 0.567 RESID 14 (E): CA 59.245 59.245 58.576 0.669 RESID 14 (E): CB 29.641 29.641 29.870 -0.229 RESID 14 (E): H 7.737 7.737 7.819 -0.082 RESID 15 (A): N 120.127 120.127 123.254 -3.127 RESID 15 (A): HA 4.167 4.167 4.182 -0.015 RESID 15 (A): C 178.607 178.607 179.906 -1.299 RESID 15 (A): CA 55.059 55.059 55.145 -0.086 RESID 15 (A): CB 19.131 19.131 18.486 0.645 RESID 15 (A): H 7.747 7.747 8.553 -0.806 RESID 16 (F): N 119.058 119.058 118.396 0.662 RESID 16 (F): HA 3.307 3.307 4.049 -0.742 RESID 16 (F): C 177.236 177.236 176.695 0.541 RESID 16 (F): CA 61.705 61.705 60.536 1.169 RESID 16 (F): CB 39.752 39.752 39.327 0.425 RESID 16 (F): H 8.908 8.908 8.704 0.204 RESID 17 (A): N 119.352 119.352 122.200 -2.848 RESID 17 (A): HA 4.123 4.123 4.159 -0.036 RESID 17 (A): C 178.680 178.680 179.008 -0.328 RESID 17 (A): CA 54.539 54.539 54.686 -0.147 RESID 17 (A): CB 18.215 18.215 18.625 -0.410 RESID 17 (A): H 7.877 7.877 7.820 0.057 RESID 18 (L): N 115.281 115.281 118.280 -2.999 RESID 18 (L): HA 4.055 4.055 4.084 -0.029 RESID 18 (L): C 178.393 178.393 178.374 0.019 RESID 18 (L): CA 56.642 56.642 57.606 -0.964 RESID 18 (L): CB 41.743 41.743 41.669 0.075 RESID 18 (L): H 7.369 7.369 8.270 -0.901 RESID 19 (F): N 115.719 115.719 115.547 0.172 RESID 19 (F): HA 4.209 4.209 4.329 -0.120 RESID 19 (F): C 176.704 176.704 176.207 0.497 RESID 19 (F): CA 59.233 59.233 59.771 -0.538 RESID 19 (F): CB 41.670 41.670 39.958 1.712 RESID 19 (F): H 7.468 7.468 8.066 -0.598 RESID 20 (D): N 117.209 117.209 119.178 -1.969 RESID 20 (D): HA 4.461 4.461 4.472 -0.011 RESID 20 (D): C 176.557 176.557 176.345 0.212 RESID 20 (D): CA 52.245 52.245 55.826 -3.581 RESID 20 (D): CB 39.147 39.147 41.770 -2.623 RESID 20 (D): H 7.488 7.488 8.064 -0.576 RESID 21 (K): N 124.086 124.086 125.885 -1.799 RESID 21 (K): HA 3.998 3.998 4.184 -0.186 RESID 21 (K): C 177.844 177.844 177.636 0.208 RESID 21 (K): CA 58.308 58.308 57.905 0.403 RESID 21 (K): CB 32.452 32.452 32.918 -0.466 RESID 21 (K): H 7.376 7.376 8.602 -1.226 RESID 22 (D): N 114.097 114.097 115.760 -1.663 RESID 22 (D): HA 4.604 4.604 4.576 0.028 RESID 22 (D): C 176.349 176.349 176.304 0.045 RESID 22 (D): CA 52.703 52.703 53.535 -0.832 RESID 22 (D): CB 39.355 39.355 40.720 -1.365 RESID 22 (D): H 8.113 8.113 8.238 -0.125 RESID 23 (N): N 115.562 115.562 117.205 -1.643 RESID 23 (N): HA 4.395 4.395 4.506 -0.111 RESID 23 (N): C 174.864 174.864 175.006 -0.142 RESID 23 (N): CA 54.400 54.400 53.678 0.722 RESID 23 (N): CB 37.924 37.924 37.892 0.032 RESID 23 (N): H 8.048 8.048 8.674 -0.626 RESID 24 (N): N 117.615 117.615 117.466 0.149 RESID 24 (N): HA 4.835 4.835 4.704 0.131 RESID 24 (N): C 177.445 177.445 176.255 1.190 RESID 24 (N): CA 52.415 52.415 53.229 -0.814 RESID 24 (N): CB 38.481 38.481 39.275 -0.794 RESID 24 (N): H 8.517 8.517 9.117 -0.600 RESID 25 (G): N 114.308 114.308 108.101 6.207 RESID 25 (G): C 173.105 173.105 173.573 -0.468 RESID 25 (G): CA 45.480 45.480 44.906 0.574 RESID 25 (G): H 10.729 10.729 9.081 1.648 RESID 26 (S): N 113.267 113.267 116.233 -2.966 RESID 26 (S): HA 5.330 5.330 5.838 -0.508 RESID 26 (S): C 172.610 172.610 173.157 -0.547 RESID 26 (S): CA 57.375 57.375 56.828 0.547 RESID 26 (S): CB 66.504 66.504 67.171 -0.667 RESID 26 (S): H 7.773 7.773 7.589 0.184 RESID 27 (I): N 127.124 127.124 118.915 8.209 RESID 27 (I): HA 4.888 4.888 4.561 0.327 RESID 27 (I): C 175.876 175.876 174.812 1.064 RESID 27 (I): CA 60.036 60.036 60.107 -0.071 RESID 27 (I): CB 38.896 38.896 42.388 -3.492 RESID 27 (I): H 9.848 9.848 8.054 1.794 RESID 28 (S): N 124.825 124.825 118.920 5.905 RESID 28 (S): HA 4.771 4.771 5.346 -0.575 RESID 28 (S): C 175.395 175.395 175.782 -0.387 RESID 28 (S): CA 56.680 56.680 55.842 0.839 RESID 28 (S): CB 66.154 66.154 66.131 0.023 RESID 28 (S): H 9.347 9.347 8.331 1.016 RESID 29 (S): N 116.882 116.882 120.156 -3.274 RESID 29 (S): HA 4.144 4.144 4.070 0.074 RESID 29 (S): C 176.516 176.516 176.401 0.115 RESID 29 (S): CA 62.634 62.634 62.151 0.483 RESID 29 (S): CB 62.227 62.227 62.738 -0.511 RESID 29 (S): H 9.604 9.604 9.072 0.532 RESID 30 (S): N 116.141 116.141 118.996 -2.855 RESID 30 (S): HA 4.327 4.327 4.043 0.284 RESID 30 (S): C 177.965 177.965 176.877 1.088 RESID 30 (S): CA 61.341 61.341 62.629 -1.288 RESID 30 (S): CB 62.429 62.429 62.886 -0.457 RESID 30 (S): H 8.184 8.184 8.258 -0.074 RESID 31 (E): N 124.933 124.933 121.430 3.503 RESID 31 (E): HA 4.091 4.091 3.979 0.112 RESID 31 (E): C 179.355 179.355 179.248 0.107 RESID 31 (E): CA 59.442 59.442 58.972 0.470 RESID 31 (E): CB 29.335 29.335 29.627 -0.292 RESID 31 (E): H 7.973 7.973 7.641 0.332 RESID 32 (L): N 120.778 120.778 120.554 0.224 RESID 32 (L): HA 4.167 4.167 4.181 -0.014 RESID 32 (L): C 178.364 178.364 178.113 0.251 RESID 32 (L): CA 58.347 58.347 57.715 0.632 RESID 32 (L): CB 42.111 42.111 41.916 0.195 RESID 32 (L): H 8.616 8.616 8.226 0.390 RESID 33 (A): N 120.423 120.423 120.678 -0.255 RESID 33 (A): HA 3.876 3.876 4.089 -0.213 RESID 33 (A): C 179.394 179.394 179.744 -0.350 RESID 33 (A): CA 55.788 55.788 55.128 0.660 RESID 33 (A): CB 18.518 18.518 18.042 0.476 RESID 33 (A): H 8.688 8.688 8.561 0.127 RESID 34 (T): N 114.299 114.299 114.125 0.174 RESID 34 (T): HA 3.902 3.902 4.127 -0.225 RESID 34 (T): C 177.161 177.161 175.861 1.300 RESID 34 (T): CA 67.173 67.173 66.638 0.535 RESID 34 (T): CB 68.712 68.712 68.914 -0.202 RESID 34 (T): H 8.219 8.219 7.928 0.291 RESID 35 (V): N 122.638 122.638 120.898 1.740 RESID 35 (V): HA 3.584 3.584 3.793 -0.209 RESID 35 (V): C 178.403 178.403 177.346 1.057 RESID 35 (V): CA 66.884 66.884 65.339 1.545 RESID 35 (V): CB 31.361 31.361 31.693 -0.332 RESID 35 (V): H 7.791 7.791 7.622 0.169 RESID 36 (M): N 117.307 117.307 118.823 -1.516 RESID 36 (M): HA 3.906 3.906 4.003 -0.097 RESID 36 (M): C 178.456 178.456 178.285 0.171 RESID 36 (M): CA 59.787 59.787 58.736 1.051 RESID 36 (M): CB 32.548 32.548 31.680 0.868 RESID 36 (M): H 8.308 8.308 7.890 0.418 RESID 37 (R): N 118.384 118.384 117.255 1.129 RESID 37 (R): HA 4.757 4.757 4.177 0.580 RESID 37 (R): C 181.371 181.371 178.763 2.608 RESID 37 (R): CA 58.887 58.887 58.779 0.108 RESID 37 (R): CB 30.098 30.098 29.145 0.953 RESID 37 (R): H 8.634 8.634 7.895 0.739 RESID 38 (S): N 118.916 118.916 113.672 5.244 RESID 38 (S): HA 4.339 4.339 4.219 0.120 RESID 38 (S): C 174.705 174.705 176.204 -1.499 RESID 38 (S): CA 61.793 61.793 60.507 1.286 RESID 38 (S): CB 62.713 62.713 63.107 -0.394 RESID 38 (S): H 8.226 8.226 7.761 0.465 RESID 39 (L): N 119.948 119.948 120.083 -0.135 RESID 39 (L): HA 4.296 4.296 4.035 0.261 RESID 39 (L): C 176.723 176.723 178.130 -1.407 RESID 39 (L): CA 54.560 54.560 57.262 -2.702 RESID 39 (L): CB 41.989 41.989 42.566 -0.577 RESID 39 (L): H 7.331 7.331 7.804 -0.473 RESID 40 (G): N 105.997 105.997 104.595 1.402 RESID 40 (G): C 174.405 174.405 174.447 -0.042 RESID 40 (G): CA 45.188 45.188 45.058 0.130 RESID 40 (G): H 7.889 7.889 8.169 -0.280 RESID 41 (L): N 120.071 120.071 120.273 -0.202 RESID 41 (L): HA 4.486 4.486 4.867 -0.381 RESID 41 (L): C 175.829 175.829 175.108 0.721 RESID 41 (L): CA 54.187 54.187 54.099 0.088 RESID 41 (L): CB 42.573 42.573 43.112 -0.539 RESID 41 (L): H 7.592 7.592 7.820 -0.228 RESID 42 (S): N 112.869 112.869 113.198 -0.329 RESID 42 (S): HA 4.797 4.797 4.837 -0.040 RESID 42 (S): CA 54.960 54.960 55.056 -0.096 RESID 42 (S): CB 63.177 63.177 63.640 -0.463 RESID 42 (S): H 8.761 8.761 8.242 0.519 RESID 43 (P): HA 4.708 4.708 4.597 0.111 RESID 43 (P): C 177.533 177.533 176.297 1.236 RESID 43 (P): CA 62.175 62.175 62.510 -0.335 RESID 43 (P): CB 31.874 31.874 32.453 -0.579 RESID 44 (S): N 119.089 119.089 118.184 0.905 RESID 44 (S): HA 4.574 4.574 4.447 0.127 RESID 44 (S): C 174.803 174.803 175.909 -1.106 RESID 44 (S): CA 56.786 56.786 57.992 -1.206 RESID 44 (S): CB 65.387 65.387 64.339 1.048 RESID 44 (S): H 9.014 9.014 8.358 0.656 RESID 45 (E): N 121.343 121.343 127.078 -5.735 RESID 45 (E): HA 3.944 3.944 3.771 0.173 RESID 45 (E): C 178.978 178.978 178.287 0.691 RESID 45 (E): CA 60.106 60.106 60.498 -0.392 RESID 45 (E): CB 29.303 29.303 29.749 -0.446 RESID 45 (E): H 8.925 8.925 9.080 -0.155 RESID 46 (A): N 120.822 120.822 121.309 -0.487 RESID 46 (A): HA 4.146 4.146 4.117 0.029 RESID 46 (A): C 179.782 179.782 179.491 0.291 RESID 46 (A): CA 55.086 55.086 54.953 0.133 RESID 46 (A): CB 18.256 18.256 17.918 0.339 RESID 46 (A): H 8.339 8.339 8.229 0.110 RESID 47 (E): N 118.432 118.432 118.659 -0.227 RESID 47 (E): HA 4.074 4.074 4.006 0.068 RESID 47 (E): C 180.222 180.222 178.842 1.380 RESID 47 (E): CA 59.209 59.209 59.910 -0.701 RESID 47 (E): CB 29.885 29.885 29.219 0.666 RESID 47 (E): H 7.759 7.759 8.380 -0.621 RESID 48 (V): N 120.023 120.023 119.954 0.069 RESID 48 (V): HA 3.498 3.498 3.581 -0.083 RESID 48 (V): C 177.380 177.380 177.497 -0.117 RESID 48 (V): CA 67.258 67.258 66.564 0.694 RESID 48 (V): CB 31.361 31.361 31.268 0.093 RESID 48 (V): H 8.174 8.174 8.428 -0.254 RESID 49 (N): N 118.475 118.475 118.192 0.283 RESID 49 (N): HA 4.405 4.405 4.152 0.253 RESID 49 (N): C 177.352 177.352 177.029 0.323 RESID 49 (N): CA 56.710 56.710 56.471 0.239 RESID 49 (N): CB 38.270 38.270 38.181 0.089 RESID 49 (N): H 8.208 8.208 8.306 -0.098 RESID 50 (D): N 120.147 120.147 120.941 -0.794 RESID 50 (D): HA 4.482 4.482 4.400 0.082 RESID 50 (D): C 178.973 178.973 178.340 0.633 RESID 50 (D): CA 57.440 57.440 56.870 0.570 RESID 50 (D): CB 40.180 40.180 40.820 -0.640 RESID 50 (D): H 8.400 8.400 7.503 0.897 RESID 51 (L): N 121.706 121.706 119.980 1.726 RESID 51 (L): HA 4.108 4.108 3.911 0.197 RESID 51 (L): C 178.796 178.796 179.589 -0.793 RESID 51 (L): CA 58.132 58.132 57.724 0.408 RESID 51 (L): CB 41.890 41.890 41.734 0.156 RESID 51 (L): H 7.830 7.830 7.398 0.432 RESID 52 (M): N 117.267 117.267 114.834 2.433 RESID 52 (M): HA 4.145 4.145 4.179 -0.034 RESID 52 (M): C 178.260 178.260 178.650 -0.390 RESID 52 (M): CA 57.418 57.418 56.877 0.541 RESID 52 (M): CB 30.089 30.089 30.918 -0.829 RESID 52 (M): H 8.601 8.601 8.729 -0.128 RESID 53 (N): N 115.368 115.368 117.757 -2.389 RESID 53 (N): HA 4.573 4.573 4.626 -0.053 RESID 53 (N): C 176.890 176.890 176.860 0.030 RESID 53 (N): CA 55.332 55.332 55.756 -0.424 RESID 53 (N): CB 38.154 38.154 38.595 -0.441 RESID 53 (N): H 8.239 8.239 8.011 0.228 RESID 54 (E): N 117.437 117.437 119.393 -1.956 RESID 54 (E): HA 4.250 4.250 4.180 0.070 RESID 54 (E): C 177.019 177.019 178.005 -0.986 RESID 54 (E): CA 57.687 57.687 58.137 -0.450 RESID 54 (E): CB 30.093 30.093 29.729 0.364 RESID 54 (E): H 7.625 7.625 7.622 0.003 RESID 55 (I): N 117.098 117.098 117.816 -0.718 RESID 55 (I): HA 3.901 3.901 3.776 0.125 RESID 55 (I): C 176.027 176.027 176.350 -0.323 RESID 55 (I): CA 62.637 62.637 63.785 -1.148 RESID 55 (I): CB 40.036 40.036 37.988 2.048 RESID 55 (I): H 7.496 7.496 7.384 0.112 RESID 56 (D): N 118.367 118.367 119.424 -1.057 RESID 56 (D): HA 4.417 4.417 4.636 -0.219 RESID 56 (D): C 175.761 175.761 176.194 -0.433 RESID 56 (D): CA 54.407 54.407 55.516 -1.109 RESID 56 (D): CB 41.233 41.233 41.158 0.075 RESID 56 (D): H 8.329 8.329 8.071 0.258 RESID 57 (V): N 126.262 126.262 123.581 2.681 RESID 57 (V): HA 4.006 4.006 4.014 -0.008 RESID 57 (V): C 177.253 177.253 176.516 0.737 RESID 57 (V): CA 64.225 64.225 64.465 -0.240 RESID 57 (V): CB 33.186 33.186 32.691 0.495 RESID 57 (V): H 8.116 8.116 8.176 -0.060 RESID 58 (D): N 116.896 116.896 117.182 -0.286 RESID 58 (D): HA 4.572 4.572 4.681 -0.109 RESID 58 (D): C 177.670 177.670 176.572 1.098 RESID 58 (D): CA 53.805 53.805 53.792 0.013 RESID 58 (D): CB 39.993 39.993 41.433 -1.440 RESID 58 (D): H 8.356 8.356 8.278 0.078 RESID 59 (G): N 107.989 107.989 108.696 -0.707 RESID 59 (G): C 174.661 174.661 174.733 -0.072 RESID 59 (G): CA 47.079 47.079 45.505 1.574 RESID 59 (G): H 7.622 7.622 8.211 -0.589 RESID 60 (N): N 118.703 118.703 118.547 0.156 RESID 60 (N): HA 4.542 4.542 4.541 0.001 RESID 60 (N): C 175.787 175.787 174.610 1.177 RESID 60 (N): CA 52.283 52.283 52.035 0.248 RESID 60 (N): CB 37.184 37.184 39.010 -1.826 RESID 60 (N): H 8.096 8.096 8.399 -0.303 RESID 61 (H): N 117.475 117.475 114.468 3.007 RESID 61 (H): HA 3.868 3.868 4.149 -0.281 RESID 61 (H): C 172.407 172.407 173.331 -0.924 RESID 61 (H): CA 56.428 56.428 57.281 -0.853 RESID 61 (H): CB 26.973 26.973 26.065 0.908 RESID 61 (H): H 9.998 9.998 8.895 1.103 RESID 62 (Q): N 112.629 112.629 116.042 -3.413 RESID 62 (Q): HA 4.809 4.809 5.269 -0.460 RESID 62 (Q): C 174.654 174.654 174.612 0.042 RESID 62 (Q): CA 53.808 53.808 54.597 -0.789 RESID 62 (Q): CB 32.125 32.125 32.743 -0.618 RESID 62 (Q): H 7.541 7.541 8.627 -1.085 RESID 63 (I): N 123.800 123.800 125.187 -1.387 RESID 63 (I): HA 5.046 5.046 4.317 0.729 RESID 63 (I): C 176.626 176.626 175.458 1.168 RESID 63 (I): CA 59.893 59.893 58.998 0.895 RESID 63 (I): CB 39.180 39.180 38.834 0.346 RESID 63 (I): H 9.312 9.312 8.741 0.571 RESID 64 (E): N 128.941 128.941 124.982 3.959 RESID 64 (E): HA 4.976 4.976 4.668 0.308 RESID 64 (E): C 178.001 178.001 177.213 0.788 RESID 64 (E): CA 57.720 57.720 54.597 3.123 RESID 64 (E): CB 31.228 31.228 33.131 -1.903 RESID 64 (E): H 8.846 8.846 8.536 0.310 RESID 65 (F): N 124.119 124.119 121.871 2.248 RESID 65 (F): HA 3.526 3.526 4.258 -0.732 RESID 65 (F): C 176.981 176.981 176.782 0.199 RESID 65 (F): CA 62.264 62.264 61.096 1.168 RESID 65 (F): CB 37.824 37.824 39.074 -1.250 RESID 65 (F): H 9.488 9.488 8.984 0.504 RESID 66 (S): N 112.445 112.445 114.579 -2.134 RESID 66 (S): HA 3.667 3.667 4.165 -0.498 RESID 66 (S): C 177.385 177.385 176.283 1.102 RESID 66 (S): CA 61.503 61.503 60.497 1.006 RESID 66 (S): CB 61.285 61.285 62.816 -1.531 RESID 66 (S): H 8.972 8.972 8.068 0.904 RESID 67 (E): N 122.775 122.775 123.885 -1.110 RESID 67 (E): HA 4.120 4.120 3.945 0.175 RESID 67 (E): C 178.567 178.567 178.838 -0.271 RESID 67 (E): CA 57.843 57.843 59.056 -1.213 RESID 67 (E): CB 29.249 29.249 29.251 -0.002 RESID 67 (E): H 6.799 6.799 8.191 -1.392 RESID 68 (F): N 123.231 123.231 119.865 3.366 RESID 68 (F): HA 3.831 3.831 4.147 -0.316 RESID 68 (F): C 175.936 175.936 177.436 -1.500 RESID 68 (F): CA 61.116 61.116 61.191 -0.076 RESID 68 (F): CB 40.215 40.215 39.219 0.996 RESID 68 (F): H 8.176 8.176 8.667 -0.491 RESID 69 (L): N 118.554 118.554 117.763 0.791 RESID 69 (L): HA 3.166 3.166 3.377 -0.211 RESID 69 (L): C 179.074 179.074 177.506 1.568 RESID 69 (L): CA 57.132 57.132 56.642 0.490 RESID 69 (L): CB 41.266 41.266 41.342 -0.076 RESID 69 (L): H 8.626 8.626 7.371 1.255 RESID 70 (A): N 120.878 120.878 119.638 1.240 RESID 70 (A): HA 3.885 3.885 4.076 -0.191 RESID 70 (A): C 179.914 179.914 179.970 -0.056 RESID 70 (A): CA 54.970 54.970 54.069 0.901 RESID 70 (A): CB 17.777 17.777 18.868 -1.091 RESID 70 (A): H 7.322 7.322 7.956 -0.634 RESID 71 (L): N 118.871 118.871 118.590 0.281 RESID 71 (L): HA 3.928 3.928 3.736 0.192 RESID 71 (L): C 178.009 178.009 178.593 -0.584 RESID 71 (L): CA 57.744 57.744 57.293 0.451 RESID 71 (L): CB 41.412 41.412 41.349 0.063 RESID 71 (L): H 7.219 7.219 7.754 -0.535 RESID 72 (M): N 113.480 113.480 112.753 0.727 RESID 72 (M): HA 4.165 4.165 4.354 -0.189 RESID 72 (M): CA 55.413 55.413 56.120 -0.707 RESID 72 (M): CB 31.199 31.199 32.648 -1.449 RESID 72 (M): H 7.486 7.486 7.163 0.323 RESID 73 (S): HA 4.337 4.337 4.557 -0.220 RESID 73 (S): C 174.241 174.241 175.795 -1.554 RESID 73 (S): CA 59.132 59.132 58.022 1.111 RESID 73 (S): CB 63.649 63.649 64.217 -0.568 RESID 73 (S): H 7.699 7.699 7.895 -0.196 RESID 74 (R): N 121.213 121.213 120.982 0.231 RESID 74 (R): HA 4.211 4.211 4.263 -0.052 RESID 74 (R): C 175.638 175.638 177.972 -2.334 RESID 74 (R): CA 56.850 56.850 58.175 -1.325 RESID 74 (R): CB 30.672 30.672 29.933 0.739 RESID 74 (R): H 7.400 7.400 7.792 -0.392 RESID 75 (Q): N 118.914 118.914 118.302 0.612 RESID 75 (Q): CB 29.315 29.315 27.945 1.370 RESID 75 (Q): H 8.090 8.090 8.323 -0.233 RESID 77 (K): HA 4.387 4.387 4.067 0.320 RESID 77 (K): C 176.410 176.410 177.004 -0.594 RESID 77 (K): CA 56.042 56.042 57.297 -1.255 RESID 77 (K): CB 33.157 33.157 32.691 0.466 RESID 78 (S): N 116.257 116.257 124.118 -7.861 RESID 78 (S): HA 4.422 4.422 4.552 -0.130 RESID 78 (S): C 174.436 174.436 173.409 1.027 RESID 78 (S): CA 58.366 58.366 58.469 -0.103 RESID 78 (S): CB 63.855 63.855 62.444 1.411 RESID 78 (S): H 8.332 8.332 8.790 -0.458 RESID 79 (N): N 120.267 120.267 118.600 1.667 RESID 79 (N): HA 4.727 4.727 4.686 0.041 RESID 79 (N): C 174.966 174.966 173.136 1.830 RESID 79 (N): CA 53.467 53.467 53.305 0.162 RESID 79 (N): CB 38.869 38.869 41.361 -2.492 RESID 79 (N): H 8.548 8.548 7.646 0.902 RESID 80 (D): N 119.659 119.659 123.044 -3.385 RESID 80 (D): HA 4.617 4.617 4.535 0.082 RESID 80 (D): C 176.412 176.412 175.677 0.735 RESID 80 (D): CA 54.710 54.710 55.619 -0.909 RESID 80 (D): CB 41.223 41.223 40.711 0.512 RESID 80 (D): H 8.325 8.325 8.749 -0.424 RESID 81 (S): N 115.425 115.425 119.753 -4.328 RESID 81 (S): HA 4.414 4.414 4.374 0.040 RESID 81 (S): C 174.733 174.733 175.463 -0.730 RESID 81 (S): CA 59.183 59.183 58.582 0.601 RESID 81 (S): CB 63.784 63.784 64.283 -0.499 RESID 81 (S): H 8.256 8.256 8.354 -0.098 RESID 82 (E): N 121.456 121.456 121.737 -0.281 RESID 82 (E): HA 4.323 4.323 4.224 0.099 RESID 82 (E): C 176.385 176.385 175.976 0.409 RESID 82 (E): CA 56.728 56.728 56.739 -0.011 RESID 82 (E): CB 29.872 29.872 29.727 0.145 RESID 82 (E): H 8.375 8.375 8.531 -0.156 RESID 83 (Q): N 120.069 120.069 113.964 6.105 RESID 83 (Q): HA 4.305 4.305 4.001 0.304 RESID 83 (Q): C 176.054 176.054 176.301 -0.247 RESID 83 (Q): CA 56.147 56.147 56.984 -0.837 RESID 83 (Q): CB 29.303 29.303 27.672 1.631 RESID 83 (Q): H 8.233 8.233 8.573 -0.340 RESID 84 (E): N 122.390 122.390 117.647 4.743 RESID 84 (E): HA 4.291 4.291 4.204 0.087 RESID 84 (E): C 177.528 177.528 177.087 0.441 RESID 84 (E): CA 57.198 57.198 58.028 -0.830 RESID 84 (E): CB 30.113 30.113 29.625 0.488 RESID 84 (E): H 8.567 8.567 8.131 0.436 RESID 85 (L): N 122.788 122.788 119.528 3.260 RESID 85 (L): HA 4.195 4.195 4.395 -0.200 RESID 85 (L): CA 56.517 56.517 56.654 -0.137 RESID 85 (L): CB 42.416 42.416 41.814 0.602 RESID 85 (L): H 8.434 8.434 8.013 0.421 RESID 86 (L): N 119.558 119.558 119.586 -0.028 RESID 86 (L): HA 4.157 4.157 4.049 0.108 RESID 86 (L): CA 56.119 56.119 58.164 -2.045 RESID 86 (L): CB 41.558 41.558 41.439 0.119 RESID 86 (L): H 8.037 8.037 8.025 0.012 RESID 87 (E): N 121.323 121.323 118.550 2.773 RESID 87 (E): HA 3.923 3.923 3.993 -0.070 RESID 87 (E): CA 59.547 59.547 58.937 0.610 RESID 87 (E): CB 29.343 29.343 28.294 1.049 RESID 87 (E): H 8.192 8.192 7.941 0.251 RESID 88 (A): N 119.942 119.942 120.940 -0.998 RESID 88 (A): HA 4.076 4.076 4.156 -0.080 RESID 88 (A): C 178.281 178.281 178.510 -0.229 RESID 88 (A): CA 54.481 54.481 54.057 0.424 RESID 88 (A): CB 18.810 18.810 18.685 0.125 RESID 88 (A): H 8.363 8.363 8.002 0.361 RESID 89 (F): N 111.807 111.807 117.346 -5.539 RESID 89 (F): HA 4.489 4.489 3.737 0.752 RESID 89 (F): C 176.632 176.632 176.416 0.216 RESID 89 (F): CA 58.478 58.478 58.057 0.421 RESID 89 (F): CB 38.642 38.642 38.190 0.452 RESID 89 (F): H 7.855 7.855 8.000 -0.145 RESID 90 (K): N 120.375 120.375 121.535 -1.160 RESID 90 (K): HA 3.998 3.998 4.131 -0.133 RESID 90 (K): C 178.490 178.490 178.158 0.332 RESID 90 (K): CA 59.994 59.994 58.013 1.981 RESID 90 (K): CB 31.914 31.914 31.941 -0.027 RESID 90 (K): H 7.957 7.957 7.648 0.309 RESID 91 (V): N 116.643 116.643 120.342 -3.699 RESID 91 (V): HA 3.874 3.874 3.740 0.134 RESID 91 (V): C 175.413 175.413 176.107 -0.694 RESID 91 (V): CA 63.693 63.693 64.896 -1.203 RESID 91 (V): CB 31.234 31.234 31.881 -0.648 RESID 91 (V): H 7.389 7.389 7.041 0.348 RESID 92 (F): N 115.769 115.769 114.993 0.776 RESID 92 (F): HA 4.520 4.520 4.486 0.034 RESID 92 (F): CA 59.175 59.175 56.633 2.542 RESID 92 (F): CB 40.234 40.234 38.434 1.800 RESID 92 (F): H 7.534 7.534 6.959 0.575 RESID 93 (D): N 115.397 115.397 120.427 -5.030 RESID 93 (D): HA 4.858 4.858 5.118 -0.260 RESID 93 (D): C 177.421 177.421 176.591 0.830 RESID 93 (D): CA 52.466 52.466 52.961 -0.494 RESID 93 (D): CB 38.980 38.980 40.992 -2.012 RESID 93 (D): H 7.543 7.543 7.923 -0.380 RESID 94 (K): N 125.591 125.591 124.984 0.607 RESID 94 (K): HA 4.079 4.079 4.336 -0.257 RESID 94 (K): C 177.856 177.856 177.278 0.578 RESID 94 (K): CA 57.930 57.930 56.680 1.250 RESID 94 (K): CB 32.394 32.394 32.840 -0.446 RESID 94 (K): H 7.873 7.873 8.514 -0.641 RESID 95 (N): N 112.796 112.796 116.638 -3.842 RESID 95 (N): HA 4.797 4.797 4.766 0.031 RESID 95 (N): C 176.619 176.619 175.492 1.127 RESID 95 (N): CA 51.910 51.910 52.597 -0.687 RESID 95 (N): CB 37.276 37.276 37.436 -0.160 RESID 95 (N): H 8.272 8.272 7.829 0.443 RESID 96 (G): N 109.132 109.132 107.922 1.210 RESID 96 (G): C 174.799 174.799 174.486 0.313 RESID 96 (G): CA 47.571 47.571 46.697 0.874 RESID 96 (G): H 7.654 7.654 7.631 0.023 RESID 97 (D): N 118.796 118.796 120.303 -1.507 RESID 97 (D): HA 4.530 4.530 4.614 -0.084 RESID 97 (D): C 177.137 177.137 177.467 -0.330 RESID 97 (D): CA 53.392 53.392 52.914 0.478 RESID 97 (D): CB 40.389 40.389 41.079 -0.690 RESID 97 (D): H 8.090 8.090 8.292 -0.202 RESID 98 (G): N 112.962 112.962 108.250 4.712 RESID 98 (G): C 172.142 172.142 173.837 -1.695 RESID 98 (G): CA 45.724 45.724 46.144 -0.420 RESID 98 (G): H 10.329 10.329 8.414 1.915 RESID 99 (L): N 119.691 119.691 118.924 0.767 RESID 99 (L): HA 4.762 4.762 4.689 0.073 RESID 99 (L): C 176.162 176.162 173.765 2.397 RESID 99 (L): CA 52.824 52.824 54.803 -1.979 RESID 99 (L): CB 44.782 44.782 45.986 -1.204 RESID 99 (L): H 8.000 8.000 8.635 -0.635 RESID 100 (I): N 127.464 127.464 118.585 8.879 RESID 100 (I): HA 4.674 4.674 4.666 0.008 RESID 100 (I): C 175.006 175.006 174.260 0.746 RESID 100 (I): CA 60.420 60.420 59.286 1.134 RESID 100 (I): CB 37.811 37.811 41.425 -3.614 RESID 100 (I): H 9.491 9.491 8.187 1.304 RESID 101 (S): N 123.104 123.104 116.397 6.707 RESID 101 (S): HA 4.770 4.770 4.810 -0.040 RESID 101 (S): C 174.847 174.847 175.525 -0.678 RESID 101 (S): CA 55.854 55.854 55.802 0.052 RESID 101 (S): CB 65.994 65.994 66.562 -0.568 RESID 101 (S): H 9.058 9.058 8.094 0.964 RESID 102 (A): N 124.316 124.316 123.174 1.142 RESID 102 (A): HA 3.616 3.616 3.868 -0.252 RESID 102 (A): C 179.388 179.388 179.219 0.169 RESID 102 (A): CA 55.724 55.724 55.097 0.627 RESID 102 (A): CB 17.315 17.315 17.036 0.279 RESID 102 (A): H 8.587 8.587 8.138 0.449 RESID 103 (A): N 118.346 118.346 121.220 -2.874 RESID 103 (A): HA 4.000 4.000 3.928 0.072 RESID 103 (A): C 181.188 181.188 179.564 1.624 RESID 103 (A): CA 55.058 55.058 55.129 -0.071 RESID 103 (A): CB 18.389 18.389 17.785 0.604 RESID 103 (A): H 8.266 8.266 7.999 0.267 RESID 104 (E): N 120.568 120.568 119.041 1.527 RESID 104 (E): HA 4.056 4.056 4.130 -0.074 RESID 104 (E): C 178.762 178.762 178.808 -0.046 RESID 104 (E): CA 59.968 59.968 59.050 0.918 RESID 104 (E): CB 28.911 28.911 29.693 -0.782 RESID 104 (E): H 7.928 7.928 7.879 0.049 RESID 105 (L): N 117.903 117.903 118.560 -0.657 RESID 105 (L): HA 4.029 4.029 4.165 -0.136 RESID 105 (L): C 178.497 178.497 178.122 0.375 RESID 105 (L): CA 58.453 58.453 56.891 1.562 RESID 105 (L): CB 43.192 43.192 42.282 0.910 RESID 105 (L): H 7.926 7.926 8.184 -0.258 RESID 106 (K): N 115.836 115.836 118.183 -2.347 RESID 106 (K): HA 3.799 3.799 4.138 -0.339 RESID 106 (K): C 179.102 179.102 178.968 0.134 RESID 106 (K): CA 60.172 60.172 58.998 1.175 RESID 106 (K): CB 32.610 32.610 32.601 0.009 RESID 106 (K): H 8.337 8.337 8.019 0.318 RESID 107 (H): N 119.620 119.620 119.706 -0.086 RESID 107 (H): HA 4.254 4.254 4.475 -0.221 RESID 107 (H): C 178.167 178.167 176.841 1.326 RESID 107 (H): CA 59.928 59.928 58.620 1.308 RESID 107 (H): CB 30.584 30.584 30.312 0.272 RESID 107 (H): H 8.502 8.502 8.292 0.210 RESID 108 (V): N 118.595 118.595 119.007 -0.412 RESID 108 (V): HA 3.656 3.656 3.595 0.061 RESID 108 (V): C 178.608 178.608 176.105 2.503 RESID 108 (V): CA 66.356 66.356 65.071 1.285 RESID 108 (V): CB 32.315 32.315 31.433 0.882 RESID 108 (V): H 8.348 8.348 7.584 0.764 RESID 109 (L): N 116.755 116.755 117.128 -0.373 RESID 109 (L): HA 4.144 4.144 4.047 0.097 RESID 109 (L): C 179.267 179.267 178.334 0.933 RESID 109 (L): CA 57.454 57.454 57.343 0.111 RESID 109 (L): CB 42.103 42.103 41.867 0.236 RESID 109 (L): H 8.251 8.251 7.241 1.010 RESID 110 (T): N 111.046 111.046 111.312 -0.266 RESID 110 (T): HA 4.256 4.256 4.375 -0.119 RESID 110 (T): C 175.897 175.897 174.956 0.941 RESID 110 (T): CA 64.465 64.465 63.036 1.429 RESID 110 (T): CB 69.431 69.431 69.413 0.018 RESID 110 (T): H 8.085 8.085 7.664 0.421 RESID 111 (S): N 117.074 117.074 115.419 1.655 RESID 111 (S): HA 4.406 4.406 4.099 0.307 RESID 111 (S): C 175.051 175.051 175.433 -0.382 RESID 111 (S): CA 59.968 59.968 58.658 1.310 RESID 111 (S): CB 63.391 63.391 62.819 0.572 RESID 111 (S): H 7.681 7.681 7.663 0.018 RESID 112 (I): N 119.783 119.783 120.712 -0.929 RESID 112 (I): HA 4.091 4.091 3.653 0.438 RESID 112 (I): C 177.040 177.040 177.082 -0.042 RESID 112 (I): CA 62.524 62.524 64.207 -1.683 RESID 112 (I): CB 38.344 38.344 38.273 0.071 RESID 112 (I): H 7.444 7.444 7.415 0.029 RESID 113 (G): N 110.432 110.432 105.541 4.891 RESID 113 (G): C 174.442 174.442 173.951 0.491 RESID 113 (G): CA 45.643 45.643 44.721 0.922 RESID 113 (G): H 8.148 8.148 8.210 -0.062 RESID 114 (E): N 120.374 120.374 121.721 -1.347 RESID 114 (E): HA 4.266 4.266 4.449 -0.183 RESID 114 (E): C 176.556 176.556 175.810 0.746 RESID 114 (E): CA 56.773 56.773 55.843 0.930 RESID 114 (E): CB 30.290 30.290 30.458 -0.168 RESID 114 (E): H 8.092 8.092 8.436 -0.344 RESID 115 (K): N 121.383 121.383 120.978 0.405 RESID 115 (K): HA 4.335 4.335 4.166 0.169 RESID 115 (K): C 176.654 176.654 176.342 0.312 RESID 115 (K): CA 56.299 56.299 56.887 -0.588 RESID 115 (K): CB 32.839 32.839 32.498 0.341 RESID 115 (K): H 8.221 8.221 8.408 -0.187 RESID 116 (L): N 123.146 123.146 119.940 3.206 RESID 116 (L): HA 4.421 4.421 4.880 -0.459 RESID 116 (L): C 177.677 177.677 176.082 1.595 RESID 116 (L): CA 55.320 55.320 54.274 1.046 RESID 116 (L): CB 42.309 42.309 43.903 -1.594 RESID 116 (L): H 8.265 8.265 8.122 0.143 RESID 117 (T): N 113.859 113.859 112.391 1.468 RESID 117 (T): HA 4.337 4.337 4.529 -0.192 RESID 117 (T): C 174.535 174.535 174.413 0.122 RESID 117 (T): CA 61.824 61.824 60.834 0.990 RESID 117 (T): CB 70.096 70.096 70.472 -0.376 RESID 117 (T): H 8.182 8.182 8.019 0.163 RESID 118 (D): N 122.049 122.049 119.657 2.392 RESID 118 (D): HA 4.533 4.533 4.682 -0.149 RESID 118 (D): C 176.728 176.728 176.043 0.685 RESID 118 (D): CA 55.218 55.218 54.410 0.807 RESID 118 (D): CB 40.852 40.852 40.569 0.283 RESID 118 (D): H 8.367 8.367 8.567 -0.200 RESID 119 (A): N 123.432 123.432 120.065 3.367 RESID 119 (A): HA 4.219 4.219 4.568 -0.349 RESID 119 (A): C 178.486 178.486 177.981 0.505 RESID 119 (A): CA 53.433 53.433 51.738 1.695 RESID 119 (A): CB 19.075 19.075 18.463 0.612 RESID 119 (A): H 8.206 8.206 7.641 0.565 RESID 120 (E): N 118.592 118.592 119.770 -1.178 RESID 120 (E): HA 4.182 4.182 4.020 0.162 RESID 120 (E): C 177.133 177.133 177.388 -0.255 RESID 120 (E): CA 57.105 57.105 58.985 -1.880 RESID 120 (E): CB 30.052 30.052 29.500 0.552 RESID 120 (E): H 8.187 8.187 8.386 -0.199 RESID 121 (L): N 121.427 121.427 111.755 9.672 RESID 121 (L): HA 4.204 4.204 4.625 -0.421 RESID 121 (L): C 177.710 177.710 177.662 0.048 RESID 121 (L): CA 55.752 55.752 55.397 0.355 RESID 121 (L): CB 42.258 42.258 43.278 -1.020 RESID 121 (L): H 8.020 8.020 7.625 0.395 RESID 122 (E): N 119.850 119.850 120.525 -0.675 RESID 122 (E): HA 4.127 4.127 4.284 -0.157 RESID 122 (E): C 176.518 176.518 175.698 0.820 RESID 122 (E): CA 57.014 57.014 56.058 0.956 RESID 122 (E): CB 30.056 30.056 28.156 1.900 RESID 122 (E): H 8.118 8.118 8.369 -0.251 RESID 123 (H): N 118.817 118.817 124.073 -5.256 RESID 123 (H): CA 56.259 56.259 55.995 0.264 RESID 123 (H): H 8.106 8.106 8.351 -0.245 N HA C CA CB H RESID 3 (N): ----- 0.156 -0.822 0.294 0.160 ----- RESID 4 (L): -1.001 0.214 0.315 -1.266 1.605 -0.376 RESID 5 (T): -1.425 -0.115 -0.019 0.834 -0.190 1.072 RESID 6 (E): -1.487 0.037 1.087 -0.213 0.012 0.099 RESID 7 (E): -0.476 0.138 -0.139 0.828 0.031 0.658 RESID 8 (Q): 1.977 0.099 0.890 0.129 0.966 0.365 RESID 9 (I): 0.714 -0.161 -0.681 0.702 0.373 -0.111 RESID 10 (A): 0.724 -0.061 1.414 0.265 -0.267 -0.307 RESID 11 (E): -1.400 0.158 1.181 0.127 0.283 -0.278 RESID 12 (F): -0.990 0.184 0.939 1.678 0.487 -0.347 RESID 13 (K): 4.602 0.007 -0.175 -0.018 -0.439 0.704 RESID 14 (E): 0.828 -0.207 0.567 0.669 -0.229 -0.082 RESID 15 (A): -3.127 -0.015 -1.299 -0.086 0.645 -0.806 RESID 16 (F): 0.662 -0.742 0.541 1.169 0.425 0.204 RESID 17 (A): -2.848 -0.036 -0.328 -0.147 -0.410 0.057 RESID 18 (L): -2.999 -0.029 0.019 -0.964 0.075 -0.901 RESID 19 (F): 0.172 -0.120 0.497 -0.538 1.712 -0.598 RESID 20 (D): -1.969 -0.011 0.212 -3.581 -2.623 -0.576 RESID 21 (K): -1.799 -0.186 0.208 0.403 -0.466 -1.226 RESID 22 (D): -1.663 0.028 0.045 -0.832 -1.365 -0.125 RESID 23 (N): -1.643 -0.111 -0.142 0.722 0.032 -0.626 RESID 24 (N): 0.149 0.131 1.190 -0.814 -0.794 -0.600 RESID 25 (G): 6.207 ----- -0.468 0.574 ----- 1.648 RESID 26 (S): -2.966 -0.508 -0.547 0.547 -0.667 0.184 RESID 27 (I): 8.209 0.327 1.064 -0.071 -3.492 1.794 RESID 28 (S): 5.905 -0.575 -0.387 0.839 0.023 1.016 RESID 29 (S): -3.274 0.074 0.115 0.483 -0.511 0.532 RESID 30 (S): -2.855 0.284 1.088 -1.288 -0.457 -0.074 RESID 31 (E): 3.503 0.112 0.107 0.470 -0.292 0.332 RESID 32 (L): 0.224 -0.014 0.251 0.632 0.195 0.390 RESID 33 (A): -0.255 -0.213 -0.350 0.660 0.476 0.127 RESID 34 (T): 0.174 -0.225 1.300 0.535 -0.202 0.291 RESID 35 (V): 1.740 -0.209 1.057 1.545 -0.332 0.169 RESID 36 (M): -1.516 -0.097 0.171 1.051 0.868 0.418 RESID 37 (R): 1.129 0.580 2.608 0.108 0.953 0.739 RESID 38 (S): 5.244 0.120 -1.499 1.286 -0.394 0.465 RESID 39 (L): -0.135 0.261 -1.407 -2.702 -0.577 -0.473 RESID 40 (G): 1.402 ----- -0.042 0.130 ----- -0.280 RESID 41 (L): -0.202 -0.381 0.721 0.088 -0.539 -0.228 RESID 42 (S): -0.329 -0.040 ----- -0.096 -0.463 0.519 RESID 43 (P): ----- 0.111 1.236 -0.335 -0.579 ----- RESID 44 (S): 0.905 0.127 -1.106 -1.206 1.048 0.656 RESID 45 (E): -5.735 0.173 0.691 -0.392 -0.446 -0.155 RESID 46 (A): -0.487 0.029 0.291 0.133 0.339 0.110 RESID 47 (E): -0.227 0.068 1.380 -0.701 0.666 -0.621 RESID 48 (V): 0.069 -0.083 -0.117 0.694 0.093 -0.254 RESID 49 (N): 0.283 0.253 0.323 0.239 0.089 -0.098 RESID 50 (D): -0.794 0.082 0.633 0.570 -0.640 0.897 RESID 51 (L): 1.726 0.197 -0.793 0.408 0.156 0.432 RESID 52 (M): 2.433 -0.034 -0.390 0.541 -0.829 -0.128 RESID 53 (N): -2.389 -0.053 0.030 -0.424 -0.441 0.228 RESID 54 (E): -1.956 0.070 -0.986 -0.450 0.364 0.003 RESID 55 (I): -0.718 0.125 -0.323 -1.148 2.048 0.112 RESID 56 (D): -1.057 -0.219 -0.433 -1.109 0.075 0.258 RESID 57 (V): 2.681 -0.008 0.737 -0.240 0.495 -0.060 RESID 58 (D): -0.286 -0.109 1.098 0.013 -1.440 0.078 RESID 59 (G): -0.707 ----- -0.072 1.574 ----- -0.589 RESID 60 (N): 0.156 0.001 1.177 0.248 -1.826 -0.303 RESID 61 (H): 3.007 -0.281 -0.924 -0.853 0.908 1.103 RESID 62 (Q): -3.413 -0.460 0.042 -0.789 -0.618 -1.085 RESID 63 (I): -1.387 0.729 1.168 0.895 0.346 0.571 RESID 64 (E): 3.959 0.308 0.788 3.123 -1.903 0.310 RESID 65 (F): 2.248 -0.732 0.199 1.168 -1.250 0.504 RESID 66 (S): -2.134 -0.498 1.102 1.006 -1.531 0.904 RESID 67 (E): -1.110 0.175 -0.271 -1.213 -0.002 -1.392 RESID 68 (F): 3.366 -0.316 -1.500 -0.076 0.996 -0.491 RESID 69 (L): 0.791 -0.211 1.568 0.490 -0.076 1.255 RESID 70 (A): 1.240 -0.191 -0.056 0.901 -1.091 -0.634 RESID 71 (L): 0.281 0.192 -0.584 0.451 0.063 -0.535 RESID 72 (M): 0.727 -0.189 ----- -0.707 -1.449 0.323 RESID 73 (S): ----- -0.220 -1.554 1.111 -0.568 -0.196 RESID 74 (R): 0.231 -0.052 -2.334 -1.325 0.739 -0.392 RESID 75 (Q): 0.612 ----- ----- ----- 1.370 -0.233 RESID 77 (K): ----- 0.320 -0.594 -1.255 0.466 ----- RESID 78 (S): -7.861 -0.130 1.027 -0.103 1.411 -0.458 RESID 79 (N): 1.667 0.041 1.830 0.162 -2.492 0.902 RESID 80 (D): -3.385 0.082 0.735 -0.909 0.512 -0.424 RESID 81 (S): -4.328 0.040 -0.730 0.601 -0.499 -0.098 RESID 82 (E): -0.281 0.099 0.409 -0.011 0.145 -0.156 RESID 83 (Q): 6.105 0.304 -0.247 -0.837 1.631 -0.340 RESID 84 (E): 4.743 0.087 0.441 -0.830 0.488 0.436 RESID 85 (L): 3.260 -0.200 ----- -0.137 0.602 0.421 RESID 86 (L): -0.028 0.108 ----- -2.045 0.119 0.012 RESID 87 (E): 2.773 -0.070 ----- 0.610 1.049 0.251 RESID 88 (A): -0.998 -0.080 -0.229 0.424 0.125 0.361 RESID 89 (F): -5.539 0.752 0.216 0.421 0.452 -0.145 RESID 90 (K): -1.160 -0.133 0.332 1.981 -0.027 0.309 RESID 91 (V): -3.699 0.134 -0.694 -1.203 -0.648 0.348 RESID 92 (F): 0.776 0.034 ----- 2.542 1.800 0.575 RESID 93 (D): -5.030 -0.260 0.830 -0.494 -2.012 -0.380 RESID 94 (K): 0.607 -0.257 0.578 1.250 -0.446 -0.641 RESID 95 (N): -3.842 0.031 1.127 -0.687 -0.160 0.443 RESID 96 (G): 1.210 ----- 0.313 0.874 ----- 0.023 RESID 97 (D): -1.507 -0.084 -0.330 0.478 -0.690 -0.202 RESID 98 (G): 4.712 ----- -1.695 -0.420 ----- 1.915 RESID 99 (L): 0.767 0.073 2.397 -1.979 -1.204 -0.635 RESID 100 (I): 8.879 0.008 0.746 1.134 -3.614 1.304 RESID 101 (S): 6.707 -0.040 -0.678 0.052 -0.568 0.964 RESID 102 (A): 1.142 -0.252 0.169 0.627 0.279 0.449 RESID 103 (A): -2.874 0.072 1.624 -0.071 0.604 0.267 RESID 104 (E): 1.527 -0.074 -0.046 0.918 -0.782 0.049 RESID 105 (L): -0.657 -0.136 0.375 1.562 0.910 -0.258 RESID 106 (K): -2.347 -0.339 0.134 1.175 0.009 0.318 RESID 107 (H): -0.086 -0.221 1.326 1.308 0.272 0.210 RESID 108 (V): -0.412 0.061 2.503 1.285 0.882 0.764 RESID 109 (L): -0.373 0.097 0.933 0.111 0.236 1.010 RESID 110 (T): -0.266 -0.119 0.941 1.429 0.018 0.421 RESID 111 (S): 1.655 0.307 -0.382 1.310 0.572 0.018 RESID 112 (I): -0.929 0.438 -0.042 -1.683 0.071 0.029 RESID 113 (G): 4.891 ----- 0.491 0.922 ----- -0.062 RESID 114 (E): -1.347 -0.183 0.746 0.930 -0.168 -0.344 RESID 115 (K): 0.405 0.169 0.312 -0.588 0.341 -0.187 RESID 116 (L): 3.206 -0.459 1.595 1.046 -1.594 0.143 RESID 117 (T): 1.468 -0.192 0.122 0.990 -0.376 0.163 RESID 118 (D): 2.392 -0.149 0.685 0.807 0.283 -0.200 RESID 119 (A): 3.367 -0.349 0.505 1.695 0.612 0.565 RESID 120 (E): -1.178 0.162 -0.255 -1.880 0.552 -0.199 RESID 121 (L): 9.672 -0.421 0.048 0.355 -1.020 0.395 RESID 122 (E): -0.675 -0.157 0.820 0.956 1.900 -0.251 RESID 123 (H): -5.256 ----- ----- 0.264 ----- -0.245 DATA CS_STAT_INFO N RMS: 2.979 ppm Count: 116 Average Difference: -0.253 +/- 2.982 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 125 Average Difference: -0.003 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 112 Average Difference: -0.256 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 1.035 ppm Count: 120 Average Difference: -0.171 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 0.991 ppm Count: 114 Average Difference: 0.084 +/- 0.992 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 117 Average Difference: -0.104 +/- 0.583 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.585 -0.078 RESID 2 (S): CA 58.342 58.342 58.578 -0.236 RESID 2 (S): CB 63.883 63.883 63.378 0.505 RESID 3 (N): HA 4.764 4.764 4.861 -0.097 RESID 3 (N): C 174.784 174.784 173.534 1.250 RESID 3 (N): CA 53.125 53.125 52.572 0.553 RESID 3 (N): CB 38.893 38.893 40.254 -1.361 RESID 4 (L): N 121.466 121.466 121.786 -0.320 RESID 4 (L): HA 4.700 4.700 4.630 0.070 RESID 4 (L): C 177.665 177.665 176.587 1.078 RESID 4 (L): CA 54.512 54.512 55.673 -1.161 RESID 4 (L): CB 43.639 43.639 42.413 1.226 RESID 4 (L): H 8.097 8.097 8.597 -0.500 RESID 5 (T): N 112.990 112.990 115.553 -2.563 RESID 5 (T): HA 4.481 4.481 4.649 -0.168 RESID 5 (T): C 175.474 175.474 175.235 0.239 RESID 5 (T): CA 60.528 60.528 59.973 0.555 RESID 5 (T): CB 71.244 71.244 71.428 -0.184 RESID 5 (T): H 8.778 8.778 7.980 0.798 RESID 6 (E): N 120.343 120.343 119.993 0.350 RESID 6 (E): HA 4.002 4.002 4.002 -0.000 RESID 6 (E): C 179.568 179.568 178.594 0.974 RESID 6 (E): CA 60.176 60.176 60.166 0.010 RESID 6 (E): CB 29.225 29.225 29.287 -0.062 RESID 6 (E): H 9.078 9.078 8.928 0.150 RESID 7 (E): N 119.544 119.544 120.071 -0.527 RESID 7 (E): HA 4.111 4.111 4.006 0.105 RESID 7 (E): C 179.170 179.170 179.264 -0.094 RESID 7 (E): CA 60.037 60.037 59.142 0.895 RESID 7 (E): CB 29.117 29.117 29.266 -0.149 RESID 7 (E): H 8.820 8.820 7.822 0.998 RESID 8 (Q): N 119.824 119.824 118.257 1.567 RESID 8 (Q): HA 4.164 4.164 4.027 0.137 RESID 8 (Q): C 179.652 179.652 179.060 0.592 RESID 8 (Q): CA 58.752 58.752 58.654 0.098 RESID 8 (Q): CB 29.739 29.739 28.879 0.860 RESID 8 (Q): H 7.812 7.812 7.477 0.335 RESID 9 (I): N 120.978 120.978 120.962 0.016 RESID 9 (I): HA 3.852 3.852 4.082 -0.230 RESID 9 (I): C 177.899 177.899 178.286 -0.387 RESID 9 (I): CA 66.576 66.576 65.917 0.659 RESID 9 (I): CB 37.989 37.989 37.690 0.299 RESID 9 (I): H 8.634 8.634 8.612 0.022 RESID 10 (A): N 121.528 121.528 120.800 0.728 RESID 10 (A): HA 4.106 4.106 4.041 0.065 RESID 10 (A): C 180.886 180.886 179.699 1.187 RESID 10 (A): CA 55.418 55.418 55.380 0.038 RESID 10 (A): CB 17.775 17.775 17.922 -0.147 RESID 10 (A): H 8.142 8.142 8.302 -0.160 RESID 11 (E): N 118.807 118.807 118.672 0.135 RESID 11 (E): HA 4.214 4.214 4.097 0.117 RESID 11 (E): C 180.292 180.292 179.023 1.269 RESID 11 (E): CA 59.364 59.364 58.747 0.617 RESID 11 (E): CB 29.788 29.788 29.655 0.133 RESID 11 (E): H 7.810 7.810 8.146 -0.336 RESID 12 (F): N 118.671 118.671 120.288 -1.617 RESID 12 (F): HA 4.647 4.647 4.272 0.374 RESID 12 (F): C 179.032 179.032 177.665 1.367 RESID 12 (F): CA 63.160 63.160 60.912 2.248 RESID 12 (F): CB 39.015 39.015 38.222 0.792 RESID 12 (F): H 8.432 8.432 8.641 -0.209 RESID 13 (K): N 123.536 123.536 119.291 4.245 RESID 13 (K): HA 3.840 3.840 4.128 -0.288 RESID 13 (K): C 179.114 179.114 179.197 -0.083 RESID 13 (K): CA 60.088 60.088 60.436 -0.348 RESID 13 (K): CB 31.652 31.652 32.227 -0.575 RESID 13 (K): H 8.981 8.981 8.805 0.176 RESID 14 (E): N 119.691 119.691 118.783 0.908 RESID 14 (E): HA 4.097 4.097 4.271 -0.174 RESID 14 (E): C 179.285 179.285 178.661 0.624 RESID 14 (E): CA 59.245 59.245 58.583 0.662 RESID 14 (E): CB 29.641 29.641 29.725 -0.084 RESID 14 (E): H 7.737 7.737 7.742 -0.005 RESID 15 (A): N 120.127 120.127 122.737 -2.610 RESID 15 (A): HA 4.167 4.167 4.108 0.059 RESID 15 (A): C 178.607 178.607 179.651 -1.044 RESID 15 (A): CA 55.059 55.059 55.009 0.050 RESID 15 (A): CB 19.131 19.131 18.439 0.692 RESID 15 (A): H 7.747 7.747 7.905 -0.158 RESID 16 (F): N 119.058 119.058 117.952 1.106 RESID 16 (F): HA 3.307 3.307 3.908 -0.601 RESID 16 (F): C 177.236 177.236 177.152 0.084 RESID 16 (F): CA 61.705 61.705 59.693 2.012 RESID 16 (F): CB 39.752 39.752 39.077 0.675 RESID 16 (F): H 8.908 8.908 8.289 0.619 RESID 17 (A): N 119.352 119.352 122.614 -3.262 RESID 17 (A): HA 4.123 4.123 4.176 -0.053 RESID 17 (A): C 178.680 178.680 178.623 0.057 RESID 17 (A): CA 54.539 54.539 54.612 -0.073 RESID 17 (A): CB 18.215 18.215 18.432 -0.217 RESID 17 (A): H 7.877 7.877 7.632 0.245 RESID 18 (L): N 115.281 115.281 117.655 -2.374 RESID 18 (L): HA 4.055 4.055 3.949 0.106 RESID 18 (L): C 178.393 178.393 178.354 0.039 RESID 18 (L): CA 56.642 56.642 57.883 -1.240 RESID 18 (L): CB 41.743 41.743 41.547 0.196 RESID 18 (L): H 7.369 7.369 8.353 -0.984 RESID 19 (F): N 115.719 115.719 114.940 0.779 RESID 19 (F): HA 4.209 4.209 4.391 -0.182 RESID 19 (F): C 176.704 176.704 176.534 0.170 RESID 19 (F): CA 59.233 59.233 59.878 -0.645 RESID 19 (F): CB 41.670 41.670 39.706 1.964 RESID 19 (F): H 7.468 7.468 8.025 -0.557 RESID 20 (D): N 117.209 117.209 119.165 -1.956 RESID 20 (D): HA 4.461 4.461 4.603 -0.142 RESID 20 (D): C 176.557 176.557 176.358 0.199 RESID 20 (D): CA 52.245 52.245 55.544 -3.299 RESID 20 (D): CB 39.147 39.147 41.876 -2.729 RESID 20 (D): H 7.488 7.488 7.955 -0.467 RESID 21 (K): N 124.086 124.086 125.113 -1.027 RESID 21 (K): HA 3.998 3.998 4.234 -0.236 RESID 21 (K): C 177.844 177.844 177.605 0.239 RESID 21 (K): CA 58.308 58.308 58.256 0.052 RESID 21 (K): CB 32.452 32.452 32.794 -0.342 RESID 21 (K): H 7.376 7.376 8.751 -1.375 RESID 22 (D): N 114.097 114.097 115.621 -1.524 RESID 22 (D): HA 4.604 4.604 4.609 -0.005 RESID 22 (D): C 176.349 176.349 176.169 0.180 RESID 22 (D): CA 52.703 52.703 53.366 -0.663 RESID 22 (D): CB 39.355 39.355 40.616 -1.261 RESID 22 (D): H 8.113 8.113 8.358 -0.245 RESID 23 (N): N 115.562 115.562 118.357 -2.795 RESID 23 (N): HA 4.395 4.395 4.560 -0.165 RESID 23 (N): C 174.864 174.864 174.910 -0.046 RESID 23 (N): CA 54.400 54.400 53.429 0.971 RESID 23 (N): CB 37.924 37.924 37.470 0.454 RESID 23 (N): H 8.048 8.048 8.519 -0.471 RESID 24 (N): N 117.615 117.615 118.183 -0.568 RESID 24 (N): HA 4.835 4.835 4.777 0.058 RESID 24 (N): C 177.445 177.445 176.364 1.081 RESID 24 (N): CA 52.415 52.415 53.447 -1.032 RESID 24 (N): CB 38.481 38.481 39.496 -1.015 RESID 24 (N): H 8.517 8.517 9.177 -0.660 RESID 25 (G): N 114.308 114.308 108.117 6.191 RESID 25 (G): C 173.105 173.105 173.499 -0.394 RESID 25 (G): CA 45.480 45.480 44.927 0.553 RESID 25 (G): H 10.729 10.729 9.237 1.492 RESID 26 (S): N 113.267 113.267 117.293 -4.026 RESID 26 (S): HA 5.330 5.330 5.895 -0.565 RESID 26 (S): C 172.610 172.610 173.581 -0.971 RESID 26 (S): CA 57.375 57.375 56.963 0.412 RESID 26 (S): CB 66.504 66.504 66.677 -0.173 RESID 26 (S): H 7.773 7.773 8.405 -0.632 RESID 27 (I): N 127.124 127.124 120.695 6.429 RESID 27 (I): HA 4.888 4.888 4.614 0.274 RESID 27 (I): C 175.876 175.876 175.076 0.800 RESID 27 (I): CA 60.036 60.036 60.090 -0.054 RESID 27 (I): CB 38.896 38.896 41.813 -2.917 RESID 27 (I): H 9.848 9.848 8.140 1.708 RESID 28 (S): N 124.825 124.825 119.616 5.209 RESID 28 (S): HA 4.771 4.771 5.195 -0.424 RESID 28 (S): C 175.395 175.395 175.814 -0.419 RESID 28 (S): CA 56.680 56.680 55.083 1.597 RESID 28 (S): CB 66.154 66.154 65.293 0.861 RESID 28 (S): H 9.347 9.347 8.334 1.013 RESID 29 (S): N 116.882 116.882 121.263 -4.381 RESID 29 (S): HA 4.144 4.144 4.082 0.062 RESID 29 (S): C 176.516 176.516 176.574 -0.058 RESID 29 (S): CA 62.634 62.634 62.232 0.402 RESID 29 (S): CB 62.227 62.227 62.726 -0.499 RESID 29 (S): H 9.604 9.604 9.134 0.470 RESID 30 (S): N 116.141 116.141 117.460 -1.319 RESID 30 (S): HA 4.327 4.327 4.129 0.198 RESID 30 (S): C 177.965 177.965 176.343 1.622 RESID 30 (S): CA 61.341 61.341 61.400 -0.059 RESID 30 (S): CB 62.429 62.429 63.032 -0.603 RESID 30 (S): H 8.184 8.184 7.789 0.395 RESID 31 (E): N 124.933 124.933 121.226 3.707 RESID 31 (E): HA 4.091 4.091 4.030 0.061 RESID 31 (E): C 179.355 179.355 179.083 0.272 RESID 31 (E): CA 59.442 59.442 58.975 0.467 RESID 31 (E): CB 29.335 29.335 29.413 -0.078 RESID 31 (E): H 7.973 7.973 8.411 -0.438 RESID 32 (L): N 120.778 120.778 120.567 0.211 RESID 32 (L): HA 4.167 4.167 4.221 -0.054 RESID 32 (L): C 178.364 178.364 178.022 0.342 RESID 32 (L): CA 58.347 58.347 57.773 0.574 RESID 32 (L): CB 42.111 42.111 41.951 0.160 RESID 32 (L): H 8.616 8.616 8.207 0.409 RESID 33 (A): N 120.423 120.423 120.296 0.127 RESID 33 (A): HA 3.876 3.876 4.050 -0.174 RESID 33 (A): C 179.394 179.394 179.853 -0.459 RESID 33 (A): CA 55.788 55.788 55.054 0.734 RESID 33 (A): CB 18.518 18.518 18.069 0.449 RESID 33 (A): H 8.688 8.688 8.327 0.361 RESID 34 (T): N 114.299 114.299 113.534 0.765 RESID 34 (T): HA 3.902 3.902 4.176 -0.274 RESID 34 (T): C 177.161 177.161 175.392 1.769 RESID 34 (T): CA 67.173 67.173 65.948 1.225 RESID 34 (T): CB 68.712 68.712 69.106 -0.394 RESID 34 (T): H 8.219 8.219 7.778 0.441 RESID 35 (V): N 122.638 122.638 120.368 2.270 RESID 35 (V): HA 3.584 3.584 3.891 -0.307 RESID 35 (V): C 178.403 178.403 177.226 1.177 RESID 35 (V): CA 66.884 66.884 64.626 2.259 RESID 35 (V): CB 31.361 31.361 31.767 -0.406 RESID 35 (V): H 7.791 7.791 7.950 -0.159 RESID 36 (M): N 117.307 117.307 118.769 -1.462 RESID 36 (M): HA 3.906 3.906 4.064 -0.158 RESID 36 (M): C 178.456 178.456 177.978 0.478 RESID 36 (M): CA 59.787 59.787 58.553 1.234 RESID 36 (M): CB 32.548 32.548 31.944 0.604 RESID 36 (M): H 8.308 8.308 8.088 0.220 RESID 37 (R): N 118.384 118.384 115.794 2.590 RESID 37 (R): HA 4.757 4.757 4.293 0.464 RESID 37 (R): C 181.371 181.371 178.093 3.278 RESID 37 (R): CA 58.887 58.887 58.465 0.422 RESID 37 (R): CB 30.098 30.098 29.379 0.719 RESID 37 (R): H 8.634 8.634 7.763 0.871 RESID 38 (S): N 118.916 118.916 112.429 6.487 RESID 38 (S): HA 4.339 4.339 4.359 -0.020 RESID 38 (S): C 174.705 174.705 175.375 -0.670 RESID 38 (S): CA 61.793 61.793 59.525 2.268 RESID 38 (S): CB 62.713 62.713 63.435 -0.722 RESID 38 (S): H 8.226 8.226 7.572 0.654 RESID 39 (L): N 119.948 119.948 119.145 0.803 RESID 39 (L): HA 4.296 4.296 4.312 -0.016 RESID 39 (L): C 176.723 176.723 178.013 -1.290 RESID 39 (L): CA 54.560 54.560 56.111 -1.551 RESID 39 (L): CB 41.989 41.989 43.064 -1.075 RESID 39 (L): H 7.331 7.331 7.656 -0.325 RESID 40 (G): N 105.997 105.997 104.471 1.526 RESID 40 (G): C 174.405 174.405 172.921 1.484 RESID 40 (G): CA 45.188 45.188 45.261 -0.074 RESID 40 (G): H 7.889 7.889 8.147 -0.258 RESID 41 (L): N 120.071 120.071 116.433 3.638 RESID 41 (L): HA 4.486 4.486 4.836 -0.350 RESID 41 (L): C 175.829 175.829 173.657 2.172 RESID 41 (L): CA 54.187 54.187 55.089 -0.902 RESID 41 (L): CB 42.573 42.573 43.957 -1.384 RESID 41 (L): H 7.592 7.592 7.661 -0.069 RESID 42 (S): N 112.869 112.869 116.165 -3.296 RESID 42 (S): HA 4.797 4.797 4.921 -0.124 RESID 42 (S): CA 54.960 54.960 55.252 -0.292 RESID 42 (S): CB 63.177 63.177 64.002 -0.825 RESID 42 (S): H 8.761 8.761 8.317 0.444 RESID 43 (P): HA 4.708 4.708 4.566 0.142 RESID 43 (P): C 177.533 177.533 176.201 1.332 RESID 43 (P): CA 62.175 62.175 62.415 -0.240 RESID 43 (P): CB 31.874 31.874 32.206 -0.332 RESID 44 (S): N 119.089 119.089 118.165 0.924 RESID 44 (S): HA 4.574 4.574 4.449 0.125 RESID 44 (S): C 174.803 174.803 175.907 -1.104 RESID 44 (S): CA 56.786 56.786 57.986 -1.200 RESID 44 (S): CB 65.387 65.387 64.225 1.162 RESID 44 (S): H 9.014 9.014 8.309 0.705 RESID 45 (E): N 121.343 121.343 126.524 -5.181 RESID 45 (E): HA 3.944 3.944 3.831 0.113 RESID 45 (E): C 178.978 178.978 178.365 0.613 RESID 45 (E): CA 60.106 60.106 60.540 -0.434 RESID 45 (E): CB 29.303 29.303 29.732 -0.429 RESID 45 (E): H 8.925 8.925 9.043 -0.118 RESID 46 (A): N 120.822 120.822 119.797 1.025 RESID 46 (A): HA 4.146 4.146 4.154 -0.008 RESID 46 (A): C 179.782 179.782 180.018 -0.236 RESID 46 (A): CA 55.086 55.086 54.741 0.345 RESID 46 (A): CB 18.256 18.256 17.818 0.438 RESID 46 (A): H 8.339 8.339 8.449 -0.110 RESID 47 (E): N 118.432 118.432 118.293 0.139 RESID 47 (E): HA 4.074 4.074 4.174 -0.100 RESID 47 (E): C 180.222 180.222 178.669 1.553 RESID 47 (E): CA 59.209 59.209 58.734 0.475 RESID 47 (E): CB 29.885 29.885 29.551 0.334 RESID 47 (E): H 7.759 7.759 7.859 -0.100 RESID 48 (V): N 120.023 120.023 120.744 -0.721 RESID 48 (V): HA 3.498 3.498 3.728 -0.230 RESID 48 (V): C 177.380 177.380 177.871 -0.491 RESID 48 (V): CA 67.258 67.258 65.708 1.550 RESID 48 (V): CB 31.361 31.361 31.425 -0.064 RESID 48 (V): H 8.174 8.174 8.362 -0.188 RESID 49 (N): N 118.475 118.475 118.536 -0.061 RESID 49 (N): HA 4.405 4.405 4.283 0.122 RESID 49 (N): C 177.352 177.352 176.844 0.508 RESID 49 (N): CA 56.710 56.710 56.464 0.246 RESID 49 (N): CB 38.270 38.270 37.791 0.479 RESID 49 (N): H 8.208 8.208 8.623 -0.415 RESID 50 (D): N 120.147 120.147 120.223 -0.076 RESID 50 (D): HA 4.482 4.482 4.393 0.089 RESID 50 (D): C 178.973 178.973 177.981 0.992 RESID 50 (D): CA 57.440 57.440 56.912 0.528 RESID 50 (D): CB 40.180 40.180 40.650 -0.470 RESID 50 (D): H 8.400 8.400 7.551 0.849 RESID 51 (L): N 121.706 121.706 119.821 1.885 RESID 51 (L): HA 4.108 4.108 4.146 -0.038 RESID 51 (L): C 178.796 178.796 179.121 -0.325 RESID 51 (L): CA 58.132 58.132 57.065 1.067 RESID 51 (L): CB 41.890 41.890 42.142 -0.252 RESID 51 (L): H 7.830 7.830 8.099 -0.269 RESID 52 (M): N 117.267 117.267 116.891 0.376 RESID 52 (M): HA 4.145 4.145 4.144 0.001 RESID 52 (M): C 178.260 178.260 178.483 -0.223 RESID 52 (M): CA 57.418 57.418 56.677 0.741 RESID 52 (M): CB 30.089 30.089 31.049 -0.960 RESID 52 (M): H 8.601 8.601 8.659 -0.058 RESID 53 (N): N 115.368 115.368 118.347 -2.979 RESID 53 (N): HA 4.573 4.573 4.478 0.095 RESID 53 (N): C 176.890 176.890 176.687 0.203 RESID 53 (N): CA 55.332 55.332 56.130 -0.798 RESID 53 (N): CB 38.154 38.154 38.470 -0.316 RESID 53 (N): H 8.239 8.239 8.193 0.046 RESID 54 (E): N 117.437 117.437 118.004 -0.567 RESID 54 (E): HA 4.250 4.250 4.135 0.115 RESID 54 (E): C 177.019 177.019 178.126 -1.107 RESID 54 (E): CA 57.687 57.687 57.950 -0.263 RESID 54 (E): CB 30.093 30.093 29.845 0.248 RESID 54 (E): H 7.625 7.625 7.522 0.103 RESID 55 (I): N 117.098 117.098 117.625 -0.527 RESID 55 (I): HA 3.901 3.901 3.690 0.211 RESID 55 (I): C 176.027 176.027 176.066 -0.039 RESID 55 (I): CA 62.637 62.637 63.931 -1.294 RESID 55 (I): CB 40.036 40.036 37.923 2.113 RESID 55 (I): H 7.496 7.496 7.834 -0.338 RESID 56 (D): N 118.367 118.367 118.850 -0.483 RESID 56 (D): HA 4.417 4.417 4.622 -0.205 RESID 56 (D): C 175.761 175.761 176.076 -0.315 RESID 56 (D): CA 54.407 54.407 54.419 -0.012 RESID 56 (D): CB 41.233 41.233 41.800 -0.567 RESID 56 (D): H 8.329 8.329 7.547 0.782 RESID 57 (V): N 126.262 126.262 121.688 4.574 RESID 57 (V): HA 4.006 4.006 3.990 0.016 RESID 57 (V): C 177.253 177.253 176.566 0.687 RESID 57 (V): CA 64.225 64.225 64.581 -0.356 RESID 57 (V): CB 33.186 33.186 32.562 0.624 RESID 57 (V): H 8.116 8.116 8.482 -0.366 RESID 58 (D): N 116.896 116.896 118.943 -2.047 RESID 58 (D): HA 4.572 4.572 4.603 -0.031 RESID 58 (D): C 177.670 177.670 176.805 0.865 RESID 58 (D): CA 53.805 53.805 53.762 0.043 RESID 58 (D): CB 39.993 39.993 41.313 -1.320 RESID 58 (D): H 8.356 8.356 8.151 0.205 RESID 59 (G): N 107.989 107.989 108.753 -0.764 RESID 59 (G): C 174.661 174.661 174.615 0.046 RESID 59 (G): CA 47.079 47.079 45.374 1.705 RESID 59 (G): H 7.622 7.622 8.163 -0.541 RESID 60 (N): N 118.703 118.703 118.858 -0.155 RESID 60 (N): HA 4.542 4.542 4.410 0.132 RESID 60 (N): C 175.787 175.787 174.364 1.423 RESID 60 (N): CA 52.283 52.283 51.927 0.356 RESID 60 (N): CB 37.184 37.184 39.398 -2.214 RESID 60 (N): H 8.096 8.096 8.165 -0.069 RESID 61 (H): N 117.475 117.475 114.885 2.590 RESID 61 (H): HA 3.868 3.868 4.428 -0.560 RESID 61 (H): C 172.407 172.407 173.672 -1.265 RESID 61 (H): CA 56.428 56.428 56.750 -0.322 RESID 61 (H): CB 26.973 26.973 26.493 0.480 RESID 61 (H): H 9.998 9.998 8.732 1.266 RESID 62 (Q): N 112.629 112.629 116.087 -3.458 RESID 62 (Q): HA 4.809 4.809 5.269 -0.460 RESID 62 (Q): C 174.654 174.654 174.732 -0.078 RESID 62 (Q): CA 53.808 53.808 54.587 -0.779 RESID 62 (Q): CB 32.125 32.125 32.702 -0.577 RESID 62 (Q): H 7.541 7.541 8.770 -1.229 RESID 63 (I): N 123.800 123.800 124.785 -0.985 RESID 63 (I): HA 5.046 5.046 4.578 0.468 RESID 63 (I): C 176.626 176.626 176.035 0.591 RESID 63 (I): CA 59.893 59.893 58.761 1.133 RESID 63 (I): CB 39.180 39.180 37.772 1.408 RESID 63 (I): H 9.312 9.312 8.762 0.550 RESID 64 (E): N 128.941 128.941 126.090 2.851 RESID 64 (E): HA 4.976 4.976 4.761 0.215 RESID 64 (E): C 178.001 178.001 177.640 0.361 RESID 64 (E): CA 57.720 57.720 54.615 3.105 RESID 64 (E): CB 31.228 31.228 32.868 -1.641 RESID 64 (E): H 8.846 8.846 7.825 1.021 RESID 65 (F): N 124.119 124.119 123.172 0.947 RESID 65 (F): HA 3.526 3.526 4.238 -0.712 RESID 65 (F): C 176.981 176.981 176.717 0.264 RESID 65 (F): CA 62.264 62.264 61.614 0.650 RESID 65 (F): CB 37.824 37.824 39.053 -1.228 RESID 65 (F): H 9.488 9.488 9.041 0.447 RESID 66 (S): N 112.445 112.445 113.941 -1.496 RESID 66 (S): HA 3.667 3.667 4.380 -0.713 RESID 66 (S): C 177.385 177.385 176.425 0.960 RESID 66 (S): CA 61.503 61.503 61.034 0.469 RESID 66 (S): CB 61.285 61.285 62.990 -1.705 RESID 66 (S): H 8.972 8.972 8.274 0.698 RESID 67 (E): N 122.775 122.775 123.706 -0.931 RESID 67 (E): HA 4.120 4.120 3.996 0.124 RESID 67 (E): C 178.567 178.567 178.716 -0.149 RESID 67 (E): CA 57.843 57.843 59.450 -1.607 RESID 67 (E): CB 29.249 29.249 29.362 -0.113 RESID 67 (E): H 6.799 6.799 7.473 -0.674 RESID 68 (F): N 123.231 123.231 118.774 4.457 RESID 68 (F): HA 3.831 3.831 4.108 -0.277 RESID 68 (F): C 175.936 175.936 176.460 -0.524 RESID 68 (F): CA 61.116 61.116 61.434 -0.318 RESID 68 (F): CB 40.215 40.215 39.150 1.065 RESID 68 (F): H 8.176 8.176 8.642 -0.466 RESID 69 (L): N 118.554 118.554 116.036 2.518 RESID 69 (L): HA 3.166 3.166 3.992 -0.826 RESID 69 (L): C 179.074 179.074 178.735 0.339 RESID 69 (L): CA 57.132 57.132 56.643 0.489 RESID 69 (L): CB 41.266 41.266 41.795 -0.529 RESID 69 (L): H 8.626 8.626 7.620 1.006 RESID 70 (A): N 120.878 120.878 123.088 -2.210 RESID 70 (A): HA 3.885 3.885 4.237 -0.352 RESID 70 (A): C 179.914 179.914 180.137 -0.223 RESID 70 (A): CA 54.970 54.970 54.387 0.583 RESID 70 (A): CB 17.777 17.777 18.296 -0.519 RESID 70 (A): H 7.322 7.322 7.370 -0.048 RESID 71 (L): N 118.871 118.871 117.530 1.341 RESID 71 (L): HA 3.928 3.928 3.813 0.115 RESID 71 (L): C 178.009 178.009 177.584 0.425 RESID 71 (L): CA 57.744 57.744 57.053 0.691 RESID 71 (L): CB 41.412 41.412 41.504 -0.092 RESID 71 (L): H 7.219 7.219 7.805 -0.586 RESID 72 (M): N 113.480 113.480 111.710 1.770 RESID 72 (M): HA 4.165 4.165 4.634 -0.469 RESID 72 (M): CA 55.413 55.413 55.854 -0.441 RESID 72 (M): CB 31.199 31.199 34.128 -2.929 RESID 72 (M): H 7.486 7.486 7.597 -0.111 RESID 73 (S): HA 4.337 4.337 4.775 -0.438 RESID 73 (S): C 174.241 174.241 175.228 -0.987 RESID 73 (S): CA 59.132 59.132 57.760 1.372 RESID 73 (S): CB 63.649 63.649 64.437 -0.788 RESID 73 (S): H 7.699 7.699 7.753 -0.054 RESID 74 (R): N 121.213 121.213 119.278 1.935 RESID 74 (R): HA 4.211 4.211 4.419 -0.208 RESID 74 (R): C 175.638 175.638 175.140 0.498 RESID 74 (R): CA 56.850 56.850 56.652 0.198 RESID 74 (R): CB 30.672 30.672 30.465 0.207 RESID 74 (R): H 7.400 7.400 7.344 0.056 RESID 75 (Q): N 118.914 118.914 117.108 1.806 RESID 75 (Q): CB 29.315 29.315 28.922 0.393 RESID 75 (Q): H 8.090 8.090 7.895 0.195 RESID 77 (K): HA 4.387 4.387 4.470 -0.083 RESID 77 (K): C 176.410 176.410 174.827 1.583 RESID 77 (K): CA 56.042 56.042 55.230 0.812 RESID 77 (K): CB 33.157 33.157 35.726 -2.569 RESID 78 (S): N 116.257 116.257 117.887 -1.630 RESID 78 (S): HA 4.422 4.422 4.216 0.206 RESID 78 (S): C 174.436 174.436 174.275 0.161 RESID 78 (S): CA 58.366 58.366 59.363 -0.997 RESID 78 (S): CB 63.855 63.855 63.060 0.795 RESID 78 (S): H 8.332 8.332 8.433 -0.101 RESID 79 (N): N 120.267 120.267 124.526 -4.259 RESID 79 (N): HA 4.727 4.727 4.764 -0.037 RESID 79 (N): C 174.966 174.966 174.966 0.000 RESID 79 (N): CA 53.467 53.467 52.802 0.665 RESID 79 (N): CB 38.869 38.869 39.874 -1.005 RESID 79 (N): H 8.548 8.548 7.932 0.616 RESID 80 (D): N 119.659 119.659 120.330 -0.671 RESID 80 (D): HA 4.617 4.617 4.629 -0.012 RESID 80 (D): C 176.412 176.412 175.748 0.664 RESID 80 (D): CA 54.710 54.710 53.724 0.986 RESID 80 (D): CB 41.223 41.223 39.016 2.207 RESID 80 (D): H 8.325 8.325 8.687 -0.362 RESID 81 (S): N 115.425 115.425 113.097 2.328 RESID 81 (S): HA 4.414 4.414 3.978 0.436 RESID 81 (S): C 174.733 174.733 173.248 1.485 RESID 81 (S): CA 59.183 59.183 59.473 -0.290 RESID 81 (S): CB 63.784 63.784 62.839 0.945 RESID 81 (S): H 8.256 8.256 7.996 0.260 RESID 82 (E): N 121.456 121.456 119.615 1.841 RESID 82 (E): HA 4.323 4.323 4.197 0.126 RESID 82 (E): C 176.385 176.385 176.228 0.157 RESID 82 (E): CA 56.728 56.728 56.956 -0.228 RESID 82 (E): CB 29.872 29.872 29.271 0.601 RESID 82 (E): H 8.375 8.375 8.197 0.178 RESID 83 (Q): N 120.069 120.069 124.349 -4.280 RESID 83 (Q): HA 4.305 4.305 4.522 -0.217 RESID 83 (Q): C 176.054 176.054 175.814 0.240 RESID 83 (Q): CA 56.147 56.147 55.892 0.255 RESID 83 (Q): CB 29.303 29.303 30.031 -0.728 RESID 83 (Q): H 8.233 8.233 8.648 -0.415 RESID 84 (E): N 122.390 122.390 121.552 0.838 RESID 84 (E): HA 4.291 4.291 4.321 -0.030 RESID 84 (E): C 177.528 177.528 178.228 -0.700 RESID 84 (E): CA 57.198 57.198 58.908 -1.710 RESID 84 (E): CB 30.113 30.113 29.735 0.378 RESID 84 (E): H 8.567 8.567 8.113 0.454 RESID 85 (L): N 122.788 122.788 119.705 3.083 RESID 85 (L): HA 4.195 4.195 4.083 0.112 RESID 85 (L): CA 56.517 56.517 57.909 -1.392 RESID 85 (L): CB 42.416 42.416 41.161 1.255 RESID 85 (L): H 8.434 8.434 8.165 0.269 RESID 86 (L): N 119.558 119.558 116.619 2.939 RESID 86 (L): HA 4.157 4.157 3.968 0.189 RESID 86 (L): CA 56.119 56.119 57.284 -1.165 RESID 86 (L): CB 41.558 41.558 41.116 0.442 RESID 86 (L): H 8.037 8.037 8.292 -0.255 RESID 87 (E): N 121.323 121.323 118.639 2.684 RESID 87 (E): HA 3.923 3.923 4.093 -0.170 RESID 87 (E): CA 59.547 59.547 59.035 0.512 RESID 87 (E): CB 29.343 29.343 29.774 -0.431 RESID 87 (E): H 8.192 8.192 7.563 0.629 RESID 88 (A): N 119.942 119.942 122.630 -2.688 RESID 88 (A): HA 4.076 4.076 4.361 -0.285 RESID 88 (A): C 178.281 178.281 179.412 -1.131 RESID 88 (A): CA 54.481 54.481 54.404 0.077 RESID 88 (A): CB 18.810 18.810 18.812 -0.002 RESID 88 (A): H 8.363 8.363 7.625 0.738 RESID 89 (F): N 111.807 111.807 115.337 -3.530 RESID 89 (F): HA 4.489 4.489 4.180 0.309 RESID 89 (F): C 176.632 176.632 175.994 0.638 RESID 89 (F): CA 58.478 58.478 57.594 0.884 RESID 89 (F): CB 38.642 38.642 37.955 0.687 RESID 89 (F): H 7.855 7.855 8.382 -0.527 RESID 90 (K): N 120.375 120.375 120.772 -0.397 RESID 90 (K): HA 3.998 3.998 4.251 -0.253 RESID 90 (K): C 178.490 178.490 178.090 0.400 RESID 90 (K): CA 59.994 59.994 57.553 2.441 RESID 90 (K): CB 31.914 31.914 33.202 -1.288 RESID 90 (K): H 7.957 7.957 7.697 0.260 RESID 91 (V): N 116.643 116.643 121.733 -5.090 RESID 91 (V): HA 3.874 3.874 4.008 -0.134 RESID 91 (V): C 175.413 175.413 176.993 -1.580 RESID 91 (V): CA 63.693 63.693 65.308 -1.615 RESID 91 (V): CB 31.234 31.234 30.994 0.240 RESID 91 (V): H 7.389 7.389 7.665 -0.276 RESID 92 (F): N 115.769 115.769 113.021 2.748 RESID 92 (F): HA 4.520 4.520 4.244 0.276 RESID 92 (F): CA 59.175 59.175 58.244 0.931 RESID 92 (F): CB 40.234 40.234 38.555 1.679 RESID 92 (F): H 7.534 7.534 8.212 -0.678 RESID 93 (D): N 115.397 115.397 118.288 -2.891 RESID 93 (D): HA 4.858 4.858 5.030 -0.172 RESID 93 (D): C 177.421 177.421 176.808 0.613 RESID 93 (D): CA 52.466 52.466 53.334 -0.868 RESID 93 (D): CB 38.980 38.980 41.298 -2.318 RESID 93 (D): H 7.543 7.543 7.990 -0.447 RESID 94 (K): N 125.591 125.591 124.548 1.043 RESID 94 (K): HA 4.079 4.079 4.269 -0.190 RESID 94 (K): C 177.856 177.856 177.877 -0.021 RESID 94 (K): CA 57.930 57.930 57.371 0.559 RESID 94 (K): CB 32.394 32.394 32.932 -0.538 RESID 94 (K): H 7.873 7.873 8.521 -0.648 RESID 95 (N): N 112.796 112.796 115.608 -2.812 RESID 95 (N): HA 4.797 4.797 4.561 0.236 RESID 95 (N): C 176.619 176.619 176.075 0.544 RESID 95 (N): CA 51.910 51.910 53.789 -1.879 RESID 95 (N): CB 37.276 37.276 38.392 -1.116 RESID 95 (N): H 8.272 8.272 7.948 0.324 RESID 96 (G): N 109.132 109.132 109.350 -0.218 RESID 96 (G): C 174.799 174.799 174.280 0.519 RESID 96 (G): CA 47.571 47.571 46.099 1.472 RESID 96 (G): H 7.654 7.654 8.133 -0.479 RESID 97 (D): N 118.796 118.796 120.702 -1.906 RESID 97 (D): HA 4.530 4.530 4.576 -0.046 RESID 97 (D): C 177.137 177.137 177.678 -0.541 RESID 97 (D): CA 53.392 53.392 53.505 -0.113 RESID 97 (D): CB 40.389 40.389 42.012 -1.623 RESID 97 (D): H 8.090 8.090 7.994 0.096 RESID 98 (G): N 112.962 112.962 107.579 5.383 RESID 98 (G): C 172.142 172.142 173.477 -1.335 RESID 98 (G): CA 45.724 45.724 45.134 0.590 RESID 98 (G): H 10.329 10.329 7.914 2.415 RESID 99 (L): N 119.691 119.691 119.140 0.551 RESID 99 (L): HA 4.762 4.762 4.756 0.006 RESID 99 (L): C 176.162 176.162 174.546 1.616 RESID 99 (L): CA 52.824 52.824 54.562 -1.738 RESID 99 (L): CB 44.782 44.782 45.119 -0.337 RESID 99 (L): H 8.000 8.000 7.742 0.258 RESID 100 (I): N 127.464 127.464 118.597 8.867 RESID 100 (I): HA 4.674 4.674 4.702 -0.028 RESID 100 (I): C 175.006 175.006 175.177 -0.171 RESID 100 (I): CA 60.420 60.420 59.867 0.553 RESID 100 (I): CB 37.811 37.811 40.767 -2.956 RESID 100 (I): H 9.491 9.491 8.157 1.334 RESID 101 (S): N 123.104 123.104 119.102 4.002 RESID 101 (S): HA 4.770 4.770 4.814 -0.044 RESID 101 (S): C 174.847 174.847 174.594 0.253 RESID 101 (S): CA 55.854 55.854 56.611 -0.757 RESID 101 (S): CB 65.994 65.994 65.319 0.675 RESID 101 (S): H 9.058 9.058 8.198 0.860 RESID 102 (A): N 124.316 124.316 124.209 0.107 RESID 102 (A): HA 3.616 3.616 4.257 -0.641 RESID 102 (A): C 179.388 179.388 178.818 0.570 RESID 102 (A): CA 55.724 55.724 54.667 1.057 RESID 102 (A): CB 17.315 17.315 17.663 -0.348 RESID 102 (A): H 8.587 8.587 8.672 -0.085 RESID 103 (A): N 118.346 118.346 120.924 -2.578 RESID 103 (A): HA 4.000 4.000 3.813 0.187 RESID 103 (A): C 181.188 181.188 179.121 2.067 RESID 103 (A): CA 55.058 55.058 55.051 0.007 RESID 103 (A): CB 18.389 18.389 17.713 0.676 RESID 103 (A): H 8.266 8.266 8.558 -0.292 RESID 104 (E): N 120.568 120.568 117.818 2.750 RESID 104 (E): HA 4.056 4.056 4.175 -0.119 RESID 104 (E): C 178.762 178.762 178.533 0.229 RESID 104 (E): CA 59.968 59.968 58.854 1.114 RESID 104 (E): CB 28.911 28.911 29.640 -0.729 RESID 104 (E): H 7.928 7.928 8.322 -0.394 RESID 105 (L): N 117.903 117.903 120.299 -2.396 RESID 105 (L): HA 4.029 4.029 4.260 -0.231 RESID 105 (L): C 178.497 178.497 178.329 0.168 RESID 105 (L): CA 58.453 58.453 57.185 1.268 RESID 105 (L): CB 43.192 43.192 42.445 0.747 RESID 105 (L): H 7.926 7.926 7.998 -0.072 RESID 106 (K): N 115.836 115.836 117.315 -1.479 RESID 106 (K): HA 3.799 3.799 4.200 -0.401 RESID 106 (K): C 179.102 179.102 177.540 1.562 RESID 106 (K): CA 60.172 60.172 58.305 1.867 RESID 106 (K): CB 32.610 32.610 32.848 -0.238 RESID 106 (K): H 8.337 8.337 8.153 0.184 RESID 107 (H): N 119.620 119.620 117.904 1.716 RESID 107 (H): HA 4.254 4.254 4.466 -0.212 RESID 107 (H): C 178.167 178.167 177.156 1.011 RESID 107 (H): CA 59.928 59.928 58.740 1.188 RESID 107 (H): CB 30.584 30.584 31.623 -1.039 RESID 107 (H): H 8.502 8.502 8.069 0.433 RESID 108 (V): N 118.595 118.595 120.372 -1.777 RESID 108 (V): HA 3.656 3.656 3.617 0.039 RESID 108 (V): C 178.608 178.608 176.416 2.192 RESID 108 (V): CA 66.356 66.356 63.499 2.857 RESID 108 (V): CB 32.315 32.315 31.256 1.059 RESID 108 (V): H 8.348 8.348 8.016 0.332 RESID 109 (L): N 116.755 116.755 118.174 -1.419 RESID 109 (L): HA 4.144 4.144 3.670 0.474 RESID 109 (L): C 179.267 179.267 177.732 1.535 RESID 109 (L): CA 57.454 57.454 57.577 -0.123 RESID 109 (L): CB 42.103 42.103 41.634 0.469 RESID 109 (L): H 8.251 8.251 7.428 0.823 RESID 110 (T): N 111.046 111.046 109.028 2.018 RESID 110 (T): HA 4.256 4.256 4.183 0.073 RESID 110 (T): C 175.897 175.897 174.919 0.978 RESID 110 (T): CA 64.465 64.465 63.499 0.965 RESID 110 (T): CB 69.431 69.431 69.453 -0.022 RESID 110 (T): H 8.085 8.085 7.179 0.906 RESID 111 (S): N 117.074 117.074 116.745 0.329 RESID 111 (S): HA 4.406 4.406 4.189 0.217 RESID 111 (S): C 175.051 175.051 175.218 -0.167 RESID 111 (S): CA 59.968 59.968 59.624 0.344 RESID 111 (S): CB 63.391 63.391 63.369 0.022 RESID 111 (S): H 7.681 7.681 7.221 0.460 RESID 112 (I): N 119.783 119.783 120.049 -0.266 RESID 112 (I): HA 4.091 4.091 3.854 0.237 RESID 112 (I): C 177.040 177.040 176.609 0.431 RESID 112 (I): CA 62.524 62.524 63.773 -1.249 RESID 112 (I): CB 38.344 38.344 38.394 -0.050 RESID 112 (I): H 7.444 7.444 7.555 -0.111 RESID 113 (G): N 110.432 110.432 111.297 -0.865 RESID 113 (G): C 174.442 174.442 174.804 -0.362 RESID 113 (G): CA 45.643 45.643 44.752 0.891 RESID 113 (G): H 8.148 8.148 8.454 -0.306 RESID 114 (E): N 120.374 120.374 120.536 -0.162 RESID 114 (E): HA 4.266 4.266 4.205 0.061 RESID 114 (E): C 176.556 176.556 177.213 -0.657 RESID 114 (E): CA 56.773 56.773 57.082 -0.309 RESID 114 (E): CB 30.290 30.290 30.187 0.103 RESID 114 (E): H 8.092 8.092 8.241 -0.149 RESID 115 (K): N 121.383 121.383 118.128 3.255 RESID 115 (K): HA 4.335 4.335 4.178 0.157 RESID 115 (K): C 176.654 176.654 176.050 0.604 RESID 115 (K): CA 56.299 56.299 56.830 -0.531 RESID 115 (K): CB 32.839 32.839 32.274 0.565 RESID 115 (K): H 8.221 8.221 8.583 -0.362 RESID 116 (L): N 123.146 123.146 111.450 11.696 RESID 116 (L): HA 4.421 4.421 3.944 0.477 RESID 116 (L): C 177.677 177.677 175.613 2.064 RESID 116 (L): CA 55.320 55.320 55.338 -0.018 RESID 116 (L): CB 42.309 42.309 39.483 2.826 RESID 116 (L): H 8.265 8.265 7.776 0.489 RESID 117 (T): N 113.859 113.859 109.227 4.632 RESID 117 (T): HA 4.337 4.337 4.417 -0.080 RESID 117 (T): C 174.535 174.535 173.899 0.636 RESID 117 (T): CA 61.824 61.824 61.122 0.702 RESID 117 (T): CB 70.096 70.096 70.716 -0.620 RESID 117 (T): H 8.182 8.182 7.586 0.596 RESID 118 (D): N 122.049 122.049 123.380 -1.331 RESID 118 (D): HA 4.533 4.533 4.872 -0.339 RESID 118 (D): C 176.728 176.728 177.635 -0.907 RESID 118 (D): CA 55.218 55.218 55.895 -0.677 RESID 118 (D): CB 40.852 40.852 40.912 -0.060 RESID 118 (D): H 8.367 8.367 8.731 -0.364 RESID 119 (A): N 123.432 123.432 121.466 1.966 RESID 119 (A): HA 4.219 4.219 4.207 0.012 RESID 119 (A): C 178.486 178.486 177.522 0.964 RESID 119 (A): CA 53.433 53.433 53.394 0.039 RESID 119 (A): CB 19.075 19.075 18.050 1.025 RESID 119 (A): H 8.206 8.206 7.821 0.385 RESID 120 (E): N 118.592 118.592 117.098 1.494 RESID 120 (E): HA 4.182 4.182 3.944 0.238 RESID 120 (E): C 177.133 177.133 177.481 -0.348 RESID 120 (E): CA 57.105 57.105 58.575 -1.470 RESID 120 (E): CB 30.052 30.052 29.086 0.966 RESID 120 (E): H 8.187 8.187 8.426 -0.239 RESID 121 (L): N 121.427 121.427 112.625 8.802 RESID 121 (L): HA 4.204 4.204 4.543 -0.339 RESID 121 (L): C 177.710 177.710 177.662 0.048 RESID 121 (L): CA 55.752 55.752 55.331 0.420 RESID 121 (L): CB 42.258 42.258 42.995 -0.737 RESID 121 (L): H 8.020 8.020 7.272 0.748 RESID 122 (E): N 119.850 119.850 119.588 0.262 RESID 122 (E): HA 4.127 4.127 4.372 -0.245 RESID 122 (E): C 176.518 176.518 175.432 1.086 RESID 122 (E): CA 57.014 57.014 55.906 1.108 RESID 122 (E): CB 30.056 30.056 29.203 0.853 RESID 122 (E): H 8.118 8.118 8.052 0.066 RESID 123 (H): N 118.817 118.817 116.544 2.273 RESID 123 (H): CA 56.259 56.259 54.410 1.849 RESID 123 (H): H 8.106 8.106 7.797 0.309 N HA C CA CB H RESID 3 (N): ----- -0.097 1.250 0.553 -1.361 ----- RESID 4 (L): -0.320 0.070 1.078 -1.161 1.226 -0.500 RESID 5 (T): -2.563 -0.168 0.239 0.555 -0.184 0.798 RESID 6 (E): 0.350 -0.000 0.974 0.010 -0.062 0.150 RESID 7 (E): -0.527 0.105 -0.094 0.895 -0.149 0.998 RESID 8 (Q): 1.567 0.137 0.592 0.098 0.860 0.335 RESID 9 (I): 0.016 -0.230 -0.387 0.659 0.299 0.022 RESID 10 (A): 0.728 0.065 1.187 0.038 -0.147 -0.160 RESID 11 (E): 0.135 0.117 1.269 0.617 0.133 -0.336 RESID 12 (F): -1.617 0.374 1.367 2.248 0.792 -0.209 RESID 13 (K): 4.245 -0.288 -0.083 -0.348 -0.575 0.176 RESID 14 (E): 0.908 -0.174 0.624 0.662 -0.084 -0.005 RESID 15 (A): -2.610 0.059 -1.044 0.050 0.692 -0.158 RESID 16 (F): 1.106 -0.601 0.084 2.012 0.675 0.619 RESID 17 (A): -3.262 -0.053 0.057 -0.073 -0.217 0.245 RESID 18 (L): -2.374 0.106 0.039 -1.240 0.196 -0.984 RESID 19 (F): 0.779 -0.182 0.170 -0.645 1.964 -0.557 RESID 20 (D): -1.956 -0.142 0.199 -3.299 -2.729 -0.467 RESID 21 (K): -1.027 -0.236 0.239 0.052 -0.342 -1.375 RESID 22 (D): -1.524 -0.005 0.180 -0.663 -1.261 -0.245 RESID 23 (N): -2.795 -0.165 -0.046 0.971 0.454 -0.471 RESID 24 (N): -0.568 0.058 1.081 -1.032 -1.015 -0.660 RESID 25 (G): 6.191 ----- -0.394 0.553 ----- 1.492 RESID 26 (S): -4.026 -0.565 -0.971 0.412 -0.173 -0.632 RESID 27 (I): 6.429 0.274 0.800 -0.054 -2.917 1.708 RESID 28 (S): 5.209 -0.424 -0.419 1.597 0.861 1.013 RESID 29 (S): -4.381 0.062 -0.058 0.402 -0.499 0.470 RESID 30 (S): -1.319 0.198 1.622 -0.059 -0.603 0.395 RESID 31 (E): 3.707 0.061 0.272 0.467 -0.078 -0.438 RESID 32 (L): 0.211 -0.054 0.342 0.574 0.160 0.409 RESID 33 (A): 0.127 -0.174 -0.459 0.734 0.449 0.361 RESID 34 (T): 0.765 -0.274 1.769 1.225 -0.394 0.441 RESID 35 (V): 2.270 -0.307 1.177 2.259 -0.406 -0.159 RESID 36 (M): -1.462 -0.158 0.478 1.234 0.604 0.220 RESID 37 (R): 2.590 0.464 3.278 0.422 0.719 0.871 RESID 38 (S): 6.487 -0.020 -0.670 2.268 -0.722 0.654 RESID 39 (L): 0.803 -0.016 -1.290 -1.551 -1.075 -0.325 RESID 40 (G): 1.526 ----- 1.484 -0.074 ----- -0.258 RESID 41 (L): 3.638 -0.350 2.172 -0.902 -1.384 -0.069 RESID 42 (S): -3.296 -0.124 ----- -0.292 -0.825 0.444 RESID 43 (P): ----- 0.142 1.332 -0.240 -0.332 ----- RESID 44 (S): 0.924 0.125 -1.104 -1.200 1.162 0.705 RESID 45 (E): -5.181 0.113 0.613 -0.434 -0.429 -0.118 RESID 46 (A): 1.025 -0.008 -0.236 0.345 0.438 -0.110 RESID 47 (E): 0.139 -0.100 1.553 0.475 0.334 -0.100 RESID 48 (V): -0.721 -0.230 -0.491 1.550 -0.064 -0.188 RESID 49 (N): -0.061 0.122 0.508 0.246 0.479 -0.415 RESID 50 (D): -0.076 0.089 0.992 0.528 -0.470 0.849 RESID 51 (L): 1.885 -0.038 -0.325 1.067 -0.252 -0.269 RESID 52 (M): 0.376 0.001 -0.223 0.741 -0.960 -0.058 RESID 53 (N): -2.979 0.095 0.203 -0.798 -0.316 0.046 RESID 54 (E): -0.567 0.115 -1.107 -0.263 0.248 0.103 RESID 55 (I): -0.527 0.211 -0.039 -1.294 2.113 -0.338 RESID 56 (D): -0.483 -0.205 -0.315 -0.012 -0.567 0.782 RESID 57 (V): 4.574 0.016 0.687 -0.356 0.624 -0.366 RESID 58 (D): -2.047 -0.031 0.865 0.043 -1.320 0.205 RESID 59 (G): -0.764 ----- 0.046 1.705 ----- -0.541 RESID 60 (N): -0.155 0.132 1.423 0.356 -2.214 -0.069 RESID 61 (H): 2.590 -0.560 -1.265 -0.322 0.480 1.266 RESID 62 (Q): -3.458 -0.460 -0.078 -0.779 -0.577 -1.229 RESID 63 (I): -0.985 0.468 0.591 1.133 1.408 0.550 RESID 64 (E): 2.851 0.215 0.361 3.105 -1.641 1.021 RESID 65 (F): 0.947 -0.712 0.264 0.650 -1.228 0.447 RESID 66 (S): -1.496 -0.713 0.960 0.469 -1.705 0.698 RESID 67 (E): -0.931 0.124 -0.149 -1.607 -0.113 -0.674 RESID 68 (F): 4.457 -0.277 -0.524 -0.318 1.065 -0.466 RESID 69 (L): 2.518 -0.826 0.339 0.489 -0.529 1.006 RESID 70 (A): -2.210 -0.352 -0.223 0.583 -0.519 -0.048 RESID 71 (L): 1.341 0.115 0.425 0.691 -0.092 -0.586 RESID 72 (M): 1.770 -0.469 ----- -0.441 -2.929 -0.111 RESID 73 (S): ----- -0.438 -0.987 1.372 -0.788 -0.054 RESID 74 (R): 1.935 -0.208 0.498 0.198 0.207 0.056 RESID 75 (Q): 1.806 ----- ----- ----- 0.393 0.195 RESID 77 (K): ----- -0.083 1.583 0.812 -2.569 ----- RESID 78 (S): -1.630 0.206 0.161 -0.997 0.795 -0.101 RESID 79 (N): -4.259 -0.037 0.000 0.665 -1.005 0.616 RESID 80 (D): -0.671 -0.012 0.664 0.986 2.207 -0.362 RESID 81 (S): 2.328 0.436 1.485 -0.290 0.945 0.260 RESID 82 (E): 1.841 0.126 0.157 -0.228 0.601 0.178 RESID 83 (Q): -4.280 -0.217 0.240 0.255 -0.728 -0.415 RESID 84 (E): 0.838 -0.030 -0.700 -1.710 0.378 0.454 RESID 85 (L): 3.083 0.112 ----- -1.392 1.255 0.269 RESID 86 (L): 2.939 0.189 ----- -1.165 0.442 -0.255 RESID 87 (E): 2.684 -0.170 ----- 0.512 -0.431 0.629 RESID 88 (A): -2.688 -0.285 -1.131 0.077 -0.002 0.738 RESID 89 (F): -3.530 0.309 0.638 0.884 0.687 -0.527 RESID 90 (K): -0.397 -0.253 0.400 2.441 -1.288 0.260 RESID 91 (V): -5.090 -0.134 -1.580 -1.615 0.240 -0.276 RESID 92 (F): 2.748 0.276 ----- 0.931 1.679 -0.678 RESID 93 (D): -2.891 -0.172 0.613 -0.868 -2.318 -0.447 RESID 94 (K): 1.043 -0.190 -0.021 0.559 -0.538 -0.648 RESID 95 (N): -2.812 0.236 0.544 -1.879 -1.116 0.324 RESID 96 (G): -0.218 ----- 0.519 1.472 ----- -0.479 RESID 97 (D): -1.906 -0.046 -0.541 -0.113 -1.623 0.096 RESID 98 (G): 5.383 ----- -1.335 0.590 ----- 2.415 RESID 99 (L): 0.551 0.006 1.616 -1.738 -0.337 0.258 RESID 100 (I): 8.867 -0.028 -0.171 0.553 -2.956 1.334 RESID 101 (S): 4.002 -0.044 0.253 -0.757 0.675 0.860 RESID 102 (A): 0.107 -0.641 0.570 1.057 -0.348 -0.085 RESID 103 (A): -2.578 0.187 2.067 0.007 0.676 -0.292 RESID 104 (E): 2.750 -0.119 0.229 1.114 -0.729 -0.394 RESID 105 (L): -2.396 -0.231 0.168 1.268 0.747 -0.072 RESID 106 (K): -1.479 -0.401 1.562 1.867 -0.238 0.184 RESID 107 (H): 1.716 -0.212 1.011 1.188 -1.039 0.433 RESID 108 (V): -1.777 0.039 2.192 2.857 1.059 0.332 RESID 109 (L): -1.419 0.474 1.535 -0.123 0.469 0.823 RESID 110 (T): 2.018 0.073 0.978 0.965 -0.022 0.906 RESID 111 (S): 0.329 0.217 -0.167 0.344 0.022 0.460 RESID 112 (I): -0.266 0.237 0.431 -1.249 -0.050 -0.111 RESID 113 (G): -0.865 ----- -0.362 0.891 ----- -0.306 RESID 114 (E): -0.162 0.061 -0.657 -0.309 0.103 -0.149 RESID 115 (K): 3.255 0.157 0.604 -0.531 0.565 -0.362 RESID 116 (L): 11.696 0.477 2.064 -0.018 2.826 0.489 RESID 117 (T): 4.632 -0.080 0.636 0.702 -0.620 0.596 RESID 118 (D): -1.331 -0.339 -0.907 -0.677 -0.060 -0.364 RESID 119 (A): 1.966 0.012 0.964 0.039 1.025 0.385 RESID 120 (E): 1.494 0.238 -0.348 -1.470 0.966 -0.239 RESID 121 (L): 8.802 -0.339 0.048 0.420 -0.737 0.748 RESID 122 (E): 0.262 -0.245 1.086 1.108 0.853 0.066 RESID 123 (H): 2.273 ----- ----- 1.849 ----- 0.309 DATA CS_STAT_INFO N RMS: 2.971 ppm Count: 116 Average Difference: -0.479 +/- 2.945 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 125 Average Difference: 0.030 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.942 ppm Count: 112 Average Difference: -0.355 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 120 Average Difference: -0.224 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.066 ppm Count: 114 Average Difference: 0.125 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 117 Average Difference: -0.118 +/- 0.594 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.418 0.089 RESID 2 (S): CA 58.342 58.342 59.252 -0.910 RESID 2 (S): CB 63.883 63.883 63.644 0.239 RESID 3 (N): HA 4.764 4.764 4.846 -0.082 RESID 3 (N): C 174.784 174.784 173.518 1.266 RESID 3 (N): CA 53.125 53.125 52.524 0.601 RESID 3 (N): CB 38.893 38.893 40.668 -1.775 RESID 4 (L): N 121.466 121.466 120.606 0.860 RESID 4 (L): HA 4.700 4.700 4.633 0.067 RESID 4 (L): C 177.665 177.665 176.806 0.859 RESID 4 (L): CA 54.512 54.512 55.692 -1.180 RESID 4 (L): CB 43.639 43.639 42.376 1.263 RESID 4 (L): H 8.097 8.097 8.700 -0.603 RESID 5 (T): N 112.990 112.990 113.900 -0.910 RESID 5 (T): HA 4.481 4.481 4.652 -0.171 RESID 5 (T): C 175.474 175.474 175.220 0.254 RESID 5 (T): CA 60.528 60.528 59.645 0.883 RESID 5 (T): CB 71.244 71.244 71.662 -0.418 RESID 5 (T): H 8.778 8.778 7.747 1.031 RESID 6 (E): N 120.343 120.343 121.019 -0.676 RESID 6 (E): HA 4.002 4.002 3.904 0.098 RESID 6 (E): C 179.568 179.568 178.488 1.080 RESID 6 (E): CA 60.176 60.176 59.885 0.291 RESID 6 (E): CB 29.225 29.225 29.209 0.016 RESID 6 (E): H 9.078 9.078 9.019 0.059 RESID 7 (E): N 119.544 119.544 119.856 -0.312 RESID 7 (E): HA 4.111 4.111 4.020 0.091 RESID 7 (E): C 179.170 179.170 179.008 0.162 RESID 7 (E): CA 60.037 60.037 58.961 1.076 RESID 7 (E): CB 29.117 29.117 29.296 -0.179 RESID 7 (E): H 8.820 8.820 7.668 1.152 RESID 8 (Q): N 119.824 119.824 118.627 1.197 RESID 8 (Q): HA 4.164 4.164 3.699 0.465 RESID 8 (Q): C 179.652 179.652 178.271 1.381 RESID 8 (Q): CA 58.752 58.752 58.370 0.382 RESID 8 (Q): CB 29.739 29.739 28.375 1.364 RESID 8 (Q): H 7.812 7.812 7.309 0.503 RESID 9 (I): N 120.978 120.978 120.098 0.880 RESID 9 (I): HA 3.852 3.852 3.784 0.068 RESID 9 (I): C 177.899 177.899 178.135 -0.236 RESID 9 (I): CA 66.576 66.576 65.867 0.709 RESID 9 (I): CB 37.989 37.989 37.485 0.504 RESID 9 (I): H 8.634 8.634 8.407 0.227 RESID 10 (A): N 121.528 121.528 120.833 0.695 RESID 10 (A): HA 4.106 4.106 4.037 0.069 RESID 10 (A): C 180.886 180.886 179.806 1.080 RESID 10 (A): CA 55.418 55.418 55.534 -0.116 RESID 10 (A): CB 17.775 17.775 17.861 -0.086 RESID 10 (A): H 8.142 8.142 7.838 0.304 RESID 11 (E): N 118.807 118.807 119.096 -0.289 RESID 11 (E): HA 4.214 4.214 4.064 0.150 RESID 11 (E): C 180.292 180.292 179.251 1.041 RESID 11 (E): CA 59.364 59.364 59.137 0.227 RESID 11 (E): CB 29.788 29.788 29.247 0.541 RESID 11 (E): H 7.810 7.810 7.487 0.323 RESID 12 (F): N 118.671 118.671 119.210 -0.539 RESID 12 (F): HA 4.647 4.647 4.349 0.298 RESID 12 (F): C 179.032 179.032 178.261 0.771 RESID 12 (F): CA 63.160 63.160 60.093 3.067 RESID 12 (F): CB 39.015 39.015 37.770 1.245 RESID 12 (F): H 8.432 8.432 8.391 0.041 RESID 13 (K): N 123.536 123.536 118.421 5.115 RESID 13 (K): HA 3.840 3.840 4.227 -0.387 RESID 13 (K): C 179.114 179.114 179.435 -0.321 RESID 13 (K): CA 60.088 60.088 60.081 0.007 RESID 13 (K): CB 31.652 31.652 32.234 -0.582 RESID 13 (K): H 8.981 8.981 8.816 0.165 RESID 14 (E): N 119.691 119.691 119.182 0.509 RESID 14 (E): HA 4.097 4.097 4.396 -0.299 RESID 14 (E): C 179.285 179.285 178.668 0.617 RESID 14 (E): CA 59.245 59.245 58.484 0.761 RESID 14 (E): CB 29.641 29.641 29.948 -0.307 RESID 14 (E): H 7.737 7.737 8.165 -0.428 RESID 15 (A): N 120.127 120.127 123.402 -3.275 RESID 15 (A): HA 4.167 4.167 4.235 -0.068 RESID 15 (A): C 178.607 178.607 180.069 -1.462 RESID 15 (A): CA 55.059 55.059 55.117 -0.058 RESID 15 (A): CB 19.131 19.131 18.485 0.646 RESID 15 (A): H 7.747 7.747 8.491 -0.744 RESID 16 (F): N 119.058 119.058 118.524 0.534 RESID 16 (F): HA 3.307 3.307 4.022 -0.715 RESID 16 (F): C 177.236 177.236 176.910 0.326 RESID 16 (F): CA 61.705 61.705 61.693 0.012 RESID 16 (F): CB 39.752 39.752 39.336 0.416 RESID 16 (F): H 8.908 8.908 8.835 0.073 RESID 17 (A): N 119.352 119.352 122.441 -3.089 RESID 17 (A): HA 4.123 4.123 4.087 0.036 RESID 17 (A): C 178.680 178.680 178.966 -0.286 RESID 17 (A): CA 54.539 54.539 54.951 -0.412 RESID 17 (A): CB 18.215 18.215 18.594 -0.379 RESID 17 (A): H 7.877 7.877 7.931 -0.054 RESID 18 (L): N 115.281 115.281 117.754 -2.473 RESID 18 (L): HA 4.055 4.055 4.026 0.029 RESID 18 (L): C 178.393 178.393 178.263 0.130 RESID 18 (L): CA 56.642 56.642 57.713 -1.071 RESID 18 (L): CB 41.743 41.743 41.490 0.253 RESID 18 (L): H 7.369 7.369 8.438 -1.069 RESID 19 (F): N 115.719 115.719 113.937 1.782 RESID 19 (F): HA 4.209 4.209 4.412 -0.203 RESID 19 (F): C 176.704 176.704 175.976 0.728 RESID 19 (F): CA 59.233 59.233 59.701 -0.468 RESID 19 (F): CB 41.670 41.670 40.276 1.394 RESID 19 (F): H 7.468 7.468 8.019 -0.551 RESID 20 (D): N 117.209 117.209 119.022 -1.813 RESID 20 (D): HA 4.461 4.461 4.456 0.005 RESID 20 (D): C 176.557 176.557 176.208 0.349 RESID 20 (D): CA 52.245 52.245 55.692 -3.447 RESID 20 (D): CB 39.147 39.147 42.020 -2.873 RESID 20 (D): H 7.488 7.488 8.041 -0.553 RESID 21 (K): N 124.086 124.086 126.107 -2.021 RESID 21 (K): HA 3.998 3.998 4.245 -0.247 RESID 21 (K): C 177.844 177.844 177.912 -0.068 RESID 21 (K): CA 58.308 58.308 57.953 0.354 RESID 21 (K): CB 32.452 32.452 33.018 -0.566 RESID 21 (K): H 7.376 7.376 8.354 -0.978 RESID 22 (D): N 114.097 114.097 115.613 -1.516 RESID 22 (D): HA 4.604 4.604 4.581 0.023 RESID 22 (D): C 176.349 176.349 175.807 0.542 RESID 22 (D): CA 52.703 52.703 53.706 -1.003 RESID 22 (D): CB 39.355 39.355 40.252 -0.896 RESID 22 (D): H 8.113 8.113 8.111 0.002 RESID 23 (N): N 115.562 115.562 116.103 -0.541 RESID 23 (N): HA 4.395 4.395 4.537 -0.142 RESID 23 (N): C 174.864 174.864 175.012 -0.148 RESID 23 (N): CA 54.400 54.400 54.225 0.175 RESID 23 (N): CB 37.924 37.924 36.605 1.319 RESID 23 (N): H 8.048 8.048 8.267 -0.219 RESID 24 (N): N 117.615 117.615 117.625 -0.010 RESID 24 (N): HA 4.835 4.835 4.692 0.143 RESID 24 (N): C 177.445 177.445 176.431 1.014 RESID 24 (N): CA 52.415 52.415 53.533 -1.118 RESID 24 (N): CB 38.481 38.481 38.907 -0.426 RESID 24 (N): H 8.517 8.517 8.990 -0.473 RESID 25 (G): N 114.308 114.308 106.934 7.374 RESID 25 (G): C 173.105 173.105 173.192 -0.087 RESID 25 (G): CA 45.480 45.480 44.940 0.540 RESID 25 (G): H 10.729 10.729 8.241 2.488 RESID 26 (S): N 113.267 113.267 115.181 -1.914 RESID 26 (S): HA 5.330 5.330 5.910 -0.580 RESID 26 (S): C 172.610 172.610 173.335 -0.725 RESID 26 (S): CA 57.375 57.375 57.243 0.132 RESID 26 (S): CB 66.504 66.504 67.027 -0.523 RESID 26 (S): H 7.773 7.773 7.533 0.240 RESID 27 (I): N 127.124 127.124 121.011 6.113 RESID 27 (I): HA 4.888 4.888 4.407 0.481 RESID 27 (I): C 175.876 175.876 174.984 0.892 RESID 27 (I): CA 60.036 60.036 60.319 -0.283 RESID 27 (I): CB 38.896 38.896 40.416 -1.520 RESID 27 (I): H 9.848 9.848 8.208 1.640 RESID 28 (S): N 124.825 124.825 119.189 5.636 RESID 28 (S): HA 4.771 4.771 5.236 -0.465 RESID 28 (S): C 175.395 175.395 175.355 0.040 RESID 28 (S): CA 56.680 56.680 56.156 0.524 RESID 28 (S): CB 66.154 66.154 66.147 0.007 RESID 28 (S): H 9.347 9.347 8.376 0.972 RESID 29 (S): N 116.882 116.882 117.036 -0.154 RESID 29 (S): HA 4.144 4.144 4.274 -0.130 RESID 29 (S): C 176.516 176.516 176.477 0.039 RESID 29 (S): CA 62.634 62.634 61.271 1.363 RESID 29 (S): CB 62.227 62.227 62.648 -0.421 RESID 29 (S): H 9.604 9.604 9.189 0.415 RESID 30 (S): N 116.141 116.141 118.875 -2.734 RESID 30 (S): HA 4.327 4.327 4.182 0.145 RESID 30 (S): C 177.965 177.965 176.082 1.883 RESID 30 (S): CA 61.341 61.341 62.022 -0.681 RESID 30 (S): CB 62.429 62.429 62.928 -0.499 RESID 30 (S): H 8.184 8.184 8.697 -0.513 RESID 31 (E): N 124.933 124.933 121.472 3.461 RESID 31 (E): HA 4.091 4.091 4.177 -0.086 RESID 31 (E): C 179.355 179.355 178.755 0.600 RESID 31 (E): CA 59.442 59.442 58.497 0.945 RESID 31 (E): CB 29.335 29.335 29.852 -0.516 RESID 31 (E): H 7.973 7.973 7.786 0.187 RESID 32 (L): N 120.778 120.778 120.912 -0.134 RESID 32 (L): HA 4.167 4.167 4.291 -0.124 RESID 32 (L): C 178.364 178.364 178.773 -0.409 RESID 32 (L): CA 58.347 58.347 57.482 0.865 RESID 32 (L): CB 42.111 42.111 42.206 -0.095 RESID 32 (L): H 8.616 8.616 8.333 0.283 RESID 33 (A): N 120.423 120.423 120.687 -0.264 RESID 33 (A): HA 3.876 3.876 3.958 -0.082 RESID 33 (A): C 179.394 179.394 179.080 0.314 RESID 33 (A): CA 55.788 55.788 55.135 0.653 RESID 33 (A): CB 18.518 18.518 17.935 0.583 RESID 33 (A): H 8.688 8.688 8.560 0.128 RESID 34 (T): N 114.299 114.299 114.291 0.008 RESID 34 (T): HA 3.902 3.902 4.043 -0.141 RESID 34 (T): C 177.161 177.161 176.366 0.795 RESID 34 (T): CA 67.173 67.173 66.663 0.510 RESID 34 (T): CB 68.712 68.712 68.574 0.138 RESID 34 (T): H 8.219 8.219 7.580 0.639 RESID 35 (V): N 122.638 122.638 120.386 2.252 RESID 35 (V): HA 3.584 3.584 3.698 -0.114 RESID 35 (V): C 178.403 178.403 177.647 0.756 RESID 35 (V): CA 66.884 66.884 65.410 1.474 RESID 35 (V): CB 31.361 31.361 31.270 0.091 RESID 35 (V): H 7.791 7.791 8.199 -0.408 RESID 36 (M): N 117.307 117.307 119.120 -1.813 RESID 36 (M): HA 3.906 3.906 4.149 -0.243 RESID 36 (M): C 178.456 178.456 178.250 0.206 RESID 36 (M): CA 59.787 59.787 58.436 1.351 RESID 36 (M): CB 32.548 32.548 31.923 0.625 RESID 36 (M): H 8.308 8.308 7.563 0.745 RESID 37 (R): N 118.384 118.384 117.126 1.258 RESID 37 (R): HA 4.757 4.757 4.362 0.395 RESID 37 (R): C 181.371 181.371 177.981 3.390 RESID 37 (R): CA 58.887 58.887 58.524 0.363 RESID 37 (R): CB 30.098 30.098 29.606 0.492 RESID 37 (R): H 8.634 8.634 8.065 0.569 RESID 38 (S): N 118.916 118.916 112.150 6.766 RESID 38 (S): HA 4.339 4.339 4.303 0.036 RESID 38 (S): C 174.705 174.705 175.258 -0.553 RESID 38 (S): CA 61.793 61.793 60.014 1.779 RESID 38 (S): CB 62.713 62.713 63.190 -0.477 RESID 38 (S): H 8.226 8.226 7.396 0.830 RESID 39 (L): N 119.948 119.948 120.069 -0.121 RESID 39 (L): HA 4.296 4.296 4.086 0.210 RESID 39 (L): C 176.723 176.723 177.944 -1.221 RESID 39 (L): CA 54.560 54.560 56.834 -2.274 RESID 39 (L): CB 41.989 41.989 42.430 -0.441 RESID 39 (L): H 7.331 7.331 7.851 -0.520 RESID 40 (G): N 105.997 105.997 102.939 3.058 RESID 40 (G): C 174.405 174.405 173.637 0.768 RESID 40 (G): CA 45.188 45.188 45.002 0.186 RESID 40 (G): H 7.889 7.889 7.779 0.110 RESID 41 (L): N 120.071 120.071 118.385 1.686 RESID 41 (L): HA 4.486 4.486 4.804 -0.318 RESID 41 (L): C 175.829 175.829 175.387 0.442 RESID 41 (L): CA 54.187 54.187 54.266 -0.079 RESID 41 (L): CB 42.573 42.573 43.032 -0.459 RESID 41 (L): H 7.592 7.592 7.774 -0.182 RESID 42 (S): N 112.869 112.869 114.905 -2.036 RESID 42 (S): HA 4.797 4.797 4.818 -0.021 RESID 42 (S): CA 54.960 54.960 55.695 -0.735 RESID 42 (S): CB 63.177 63.177 63.839 -0.662 RESID 42 (S): H 8.761 8.761 8.401 0.360 RESID 43 (P): HA 4.708 4.708 4.729 -0.021 RESID 43 (P): C 177.533 177.533 176.370 1.163 RESID 43 (P): CA 62.175 62.175 62.203 -0.028 RESID 43 (P): CB 31.874 31.874 32.559 -0.685 RESID 44 (S): N 119.089 119.089 116.128 2.961 RESID 44 (S): HA 4.574 4.574 4.614 -0.040 RESID 44 (S): C 174.803 174.803 175.533 -0.730 RESID 44 (S): CA 56.786 56.786 56.326 0.460 RESID 44 (S): CB 65.387 65.387 65.860 -0.473 RESID 44 (S): H 9.014 9.014 8.295 0.719 RESID 45 (E): N 121.343 121.343 123.153 -1.810 RESID 45 (E): HA 3.944 3.944 4.131 -0.187 RESID 45 (E): C 178.978 178.978 177.715 1.263 RESID 45 (E): CA 60.106 60.106 59.557 0.549 RESID 45 (E): CB 29.303 29.303 29.655 -0.352 RESID 45 (E): H 8.925 8.925 8.951 -0.026 RESID 46 (A): N 120.822 120.822 121.792 -0.970 RESID 46 (A): HA 4.146 4.146 4.193 -0.047 RESID 46 (A): C 179.782 179.782 179.162 0.620 RESID 46 (A): CA 55.086 55.086 54.671 0.415 RESID 46 (A): CB 18.256 18.256 18.360 -0.104 RESID 46 (A): H 8.339 8.339 7.448 0.891 RESID 47 (E): N 118.432 118.432 118.446 -0.014 RESID 47 (E): HA 4.074 4.074 4.175 -0.101 RESID 47 (E): C 180.222 180.222 177.839 2.383 RESID 47 (E): CA 59.209 59.209 58.846 0.363 RESID 47 (E): CB 29.885 29.885 29.500 0.385 RESID 47 (E): H 7.759 7.759 8.194 -0.435 RESID 48 (V): N 120.023 120.023 119.616 0.407 RESID 48 (V): HA 3.498 3.498 3.882 -0.384 RESID 48 (V): C 177.380 177.380 177.776 -0.396 RESID 48 (V): CA 67.258 67.258 64.950 2.308 RESID 48 (V): CB 31.361 31.361 31.410 -0.049 RESID 48 (V): H 8.174 8.174 8.538 -0.364 RESID 49 (N): N 118.475 118.475 118.680 -0.205 RESID 49 (N): HA 4.405 4.405 4.453 -0.048 RESID 49 (N): C 177.352 177.352 177.005 0.347 RESID 49 (N): CA 56.710 56.710 56.381 0.329 RESID 49 (N): CB 38.270 38.270 38.077 0.194 RESID 49 (N): H 8.208 8.208 7.868 0.340 RESID 50 (D): N 120.147 120.147 120.374 -0.227 RESID 50 (D): HA 4.482 4.482 4.476 0.006 RESID 50 (D): C 178.973 178.973 178.130 0.843 RESID 50 (D): CA 57.440 57.440 56.818 0.622 RESID 50 (D): CB 40.180 40.180 40.916 -0.736 RESID 50 (D): H 8.400 8.400 7.632 0.768 RESID 51 (L): N 121.706 121.706 118.271 3.435 RESID 51 (L): HA 4.108 4.108 4.213 -0.105 RESID 51 (L): C 178.796 178.796 179.018 -0.222 RESID 51 (L): CA 58.132 58.132 56.896 1.236 RESID 51 (L): CB 41.890 41.890 41.943 -0.053 RESID 51 (L): H 7.830 7.830 7.356 0.474 RESID 52 (M): N 117.267 117.267 115.937 1.330 RESID 52 (M): HA 4.145 4.145 4.398 -0.253 RESID 52 (M): C 178.260 178.260 177.687 0.573 RESID 52 (M): CA 57.418 57.418 56.360 1.058 RESID 52 (M): CB 30.089 30.089 31.812 -1.723 RESID 52 (M): H 8.601 8.601 8.532 0.069 RESID 53 (N): N 115.368 115.368 117.977 -2.609 RESID 53 (N): HA 4.573 4.573 4.488 0.085 RESID 53 (N): C 176.890 176.890 175.783 1.107 RESID 53 (N): CA 55.332 55.332 55.927 -0.595 RESID 53 (N): CB 38.154 38.154 38.800 -0.646 RESID 53 (N): H 8.239 8.239 7.939 0.300 RESID 54 (E): N 117.437 117.437 116.327 1.110 RESID 54 (E): HA 4.250 4.250 4.189 0.061 RESID 54 (E): C 177.019 177.019 177.420 -0.401 RESID 54 (E): CA 57.687 57.687 58.293 -0.606 RESID 54 (E): CB 30.093 30.093 29.617 0.476 RESID 54 (E): H 7.625 7.625 7.726 -0.101 RESID 55 (I): N 117.098 117.098 118.185 -1.087 RESID 55 (I): HA 3.901 3.901 4.041 -0.140 RESID 55 (I): C 176.027 176.027 175.464 0.563 RESID 55 (I): CA 62.637 62.637 62.320 0.317 RESID 55 (I): CB 40.036 40.036 38.531 1.506 RESID 55 (I): H 7.496 7.496 7.361 0.135 RESID 56 (D): N 118.367 118.367 120.148 -1.781 RESID 56 (D): HA 4.417 4.417 4.689 -0.272 RESID 56 (D): C 175.761 175.761 176.359 -0.598 RESID 56 (D): CA 54.407 54.407 54.879 -0.471 RESID 56 (D): CB 41.233 41.233 41.322 -0.089 RESID 56 (D): H 8.329 8.329 7.738 0.591 RESID 57 (V): N 126.262 126.262 123.485 2.777 RESID 57 (V): HA 4.006 4.006 3.952 0.054 RESID 57 (V): C 177.253 177.253 176.659 0.594 RESID 57 (V): CA 64.225 64.225 63.969 0.256 RESID 57 (V): CB 33.186 33.186 32.459 0.727 RESID 57 (V): H 8.116 8.116 8.770 -0.654 RESID 58 (D): N 116.896 116.896 118.532 -1.636 RESID 58 (D): HA 4.572 4.572 4.625 -0.053 RESID 58 (D): C 177.670 177.670 176.806 0.864 RESID 58 (D): CA 53.805 53.805 53.861 -0.056 RESID 58 (D): CB 39.993 39.993 41.272 -1.279 RESID 58 (D): H 8.356 8.356 8.174 0.182 RESID 59 (G): N 107.989 107.989 108.519 -0.530 RESID 59 (G): C 174.661 174.661 174.937 -0.276 RESID 59 (G): CA 47.079 47.079 45.132 1.948 RESID 59 (G): H 7.622 7.622 8.364 -0.742 RESID 60 (N): N 118.703 118.703 118.198 0.505 RESID 60 (N): HA 4.542 4.542 4.352 0.190 RESID 60 (N): C 175.787 175.787 174.219 1.568 RESID 60 (N): CA 52.283 52.283 51.999 0.284 RESID 60 (N): CB 37.184 37.184 38.184 -1.000 RESID 60 (N): H 8.096 8.096 8.597 -0.501 RESID 61 (H): N 117.475 117.475 111.894 5.581 RESID 61 (H): HA 3.868 3.868 4.327 -0.459 RESID 61 (H): C 172.407 172.407 173.217 -0.810 RESID 61 (H): CA 56.428 56.428 56.924 -0.496 RESID 61 (H): CB 26.973 26.973 25.952 1.021 RESID 61 (H): H 9.998 9.998 8.533 1.465 RESID 62 (Q): N 112.629 112.629 116.625 -3.996 RESID 62 (Q): HA 4.809 4.809 5.425 -0.616 RESID 62 (Q): C 174.654 174.654 174.810 -0.156 RESID 62 (Q): CA 53.808 53.808 54.417 -0.609 RESID 62 (Q): CB 32.125 32.125 32.767 -0.642 RESID 62 (Q): H 7.541 7.541 8.448 -0.907 RESID 63 (I): N 123.800 123.800 125.918 -2.118 RESID 63 (I): HA 5.046 5.046 4.585 0.461 RESID 63 (I): C 176.626 176.626 175.806 0.820 RESID 63 (I): CA 59.893 59.893 58.295 1.598 RESID 63 (I): CB 39.180 39.180 37.106 2.074 RESID 63 (I): H 9.312 9.312 8.598 0.714 RESID 64 (E): N 128.941 128.941 126.566 2.375 RESID 64 (E): HA 4.976 4.976 4.800 0.176 RESID 64 (E): C 178.001 178.001 177.658 0.343 RESID 64 (E): CA 57.720 57.720 54.935 2.785 RESID 64 (E): CB 31.228 31.228 32.387 -1.159 RESID 64 (E): H 8.846 8.846 8.084 0.762 RESID 65 (F): N 124.119 124.119 121.758 2.361 RESID 65 (F): HA 3.526 3.526 4.306 -0.780 RESID 65 (F): C 176.981 176.981 177.362 -0.381 RESID 65 (F): CA 62.264 62.264 61.432 0.832 RESID 65 (F): CB 37.824 37.824 39.322 -1.498 RESID 65 (F): H 9.488 9.488 9.118 0.370 RESID 66 (S): N 112.445 112.445 115.251 -2.806 RESID 66 (S): HA 3.667 3.667 4.437 -0.770 RESID 66 (S): C 177.385 177.385 176.473 0.912 RESID 66 (S): CA 61.503 61.503 61.662 -0.159 RESID 66 (S): CB 61.285 61.285 62.407 -1.122 RESID 66 (S): H 8.972 8.972 8.553 0.419 RESID 67 (E): N 122.775 122.775 121.845 0.930 RESID 67 (E): HA 4.120 4.120 4.057 0.063 RESID 67 (E): C 178.567 178.567 178.869 -0.302 RESID 67 (E): CA 57.843 57.843 59.398 -1.555 RESID 67 (E): CB 29.249 29.249 29.408 -0.159 RESID 67 (E): H 6.799 6.799 8.633 -1.834 RESID 68 (F): N 123.231 123.231 120.098 3.133 RESID 68 (F): HA 3.831 3.831 4.114 -0.283 RESID 68 (F): C 175.936 175.936 177.041 -1.105 RESID 68 (F): CA 61.116 61.116 60.967 0.149 RESID 68 (F): CB 40.215 40.215 39.195 1.020 RESID 68 (F): H 8.176 8.176 8.578 -0.402 RESID 69 (L): N 118.554 118.554 119.492 -0.938 RESID 69 (L): HA 3.166 3.166 3.447 -0.281 RESID 69 (L): C 179.074 179.074 178.517 0.557 RESID 69 (L): CA 57.132 57.132 58.157 -1.025 RESID 69 (L): CB 41.266 41.266 41.527 -0.261 RESID 69 (L): H 8.626 8.626 7.570 1.056 RESID 70 (A): N 120.878 120.878 119.028 1.850 RESID 70 (A): HA 3.885 3.885 4.062 -0.177 RESID 70 (A): C 179.914 179.914 179.257 0.657 RESID 70 (A): CA 54.970 54.970 54.417 0.553 RESID 70 (A): CB 17.777 17.777 18.336 -0.559 RESID 70 (A): H 7.322 7.322 8.086 -0.764 RESID 71 (L): N 118.871 118.871 117.322 1.549 RESID 71 (L): HA 3.928 3.928 4.137 -0.209 RESID 71 (L): C 178.009 178.009 177.533 0.476 RESID 71 (L): CA 57.744 57.744 57.054 0.690 RESID 71 (L): CB 41.412 41.412 42.216 -0.804 RESID 71 (L): H 7.219 7.219 7.455 -0.236 RESID 72 (M): N 113.480 113.480 115.651 -2.171 RESID 72 (M): HA 4.165 4.165 4.284 -0.119 RESID 72 (M): CA 55.413 55.413 56.541 -1.128 RESID 72 (M): CB 31.199 31.199 33.008 -1.809 RESID 72 (M): H 7.486 7.486 7.548 -0.062 RESID 73 (S): HA 4.337 4.337 4.550 -0.213 RESID 73 (S): C 174.241 174.241 175.380 -1.139 RESID 73 (S): CA 59.132 59.132 58.763 0.369 RESID 73 (S): CB 63.649 63.649 63.704 -0.055 RESID 73 (S): H 7.699 7.699 7.507 0.192 RESID 74 (R): N 121.213 121.213 119.833 1.380 RESID 74 (R): HA 4.211 4.211 3.895 0.316 RESID 74 (R): C 175.638 175.638 176.164 -0.526 RESID 74 (R): CA 56.850 56.850 59.403 -2.553 RESID 74 (R): CB 30.672 30.672 29.951 0.721 RESID 74 (R): H 7.400 7.400 7.486 -0.086 RESID 75 (Q): N 118.914 118.914 117.292 1.622 RESID 75 (Q): CB 29.315 29.315 28.833 0.482 RESID 75 (Q): H 8.090 8.090 8.059 0.031 RESID 77 (K): HA 4.387 4.387 4.425 -0.038 RESID 77 (K): C 176.410 176.410 174.681 1.729 RESID 77 (K): CA 56.042 56.042 55.031 1.011 RESID 77 (K): CB 33.157 33.157 35.670 -2.513 RESID 78 (S): N 116.257 116.257 117.447 -1.190 RESID 78 (S): HA 4.422 4.422 4.349 0.073 RESID 78 (S): C 174.436 174.436 173.856 0.580 RESID 78 (S): CA 58.366 58.366 59.089 -0.723 RESID 78 (S): CB 63.855 63.855 63.582 0.273 RESID 78 (S): H 8.332 8.332 8.489 -0.157 RESID 79 (N): N 120.267 120.267 122.748 -2.481 RESID 79 (N): HA 4.727 4.727 4.837 -0.110 RESID 79 (N): C 174.966 174.966 174.479 0.487 RESID 79 (N): CA 53.467 53.467 53.093 0.374 RESID 79 (N): CB 38.869 38.869 41.479 -2.610 RESID 79 (N): H 8.548 8.548 8.284 0.264 RESID 80 (D): N 119.659 119.659 122.130 -2.471 RESID 80 (D): HA 4.617 4.617 4.703 -0.086 RESID 80 (D): C 176.412 176.412 175.933 0.479 RESID 80 (D): CA 54.710 54.710 53.872 0.838 RESID 80 (D): CB 41.223 41.223 39.082 2.141 RESID 80 (D): H 8.325 8.325 8.760 -0.435 RESID 81 (S): N 115.425 115.425 113.358 2.067 RESID 81 (S): HA 4.414 4.414 4.162 0.252 RESID 81 (S): C 174.733 174.733 174.150 0.583 RESID 81 (S): CA 59.183 59.183 59.673 -0.491 RESID 81 (S): CB 63.784 63.784 62.731 1.052 RESID 81 (S): H 8.256 8.256 8.334 -0.078 RESID 82 (E): N 121.456 121.456 120.516 0.940 RESID 82 (E): HA 4.323 4.323 4.055 0.268 RESID 82 (E): C 176.385 176.385 176.546 -0.161 RESID 82 (E): CA 56.728 56.728 58.222 -1.494 RESID 82 (E): CB 29.872 29.872 29.951 -0.079 RESID 82 (E): H 8.375 8.375 7.863 0.512 RESID 83 (Q): N 120.069 120.069 113.290 6.779 RESID 83 (Q): HA 4.305 4.305 4.035 0.270 RESID 83 (Q): C 176.054 176.054 175.658 0.396 RESID 83 (Q): CA 56.147 56.147 57.164 -1.017 RESID 83 (Q): CB 29.303 29.303 27.494 1.809 RESID 83 (Q): H 8.233 8.233 8.549 -0.316 RESID 84 (E): N 122.390 122.390 115.333 7.057 RESID 84 (E): HA 4.291 4.291 4.215 0.076 RESID 84 (E): C 177.528 177.528 177.010 0.518 RESID 84 (E): CA 57.198 57.198 57.838 -0.640 RESID 84 (E): CB 30.113 30.113 29.852 0.261 RESID 84 (E): H 8.567 8.567 8.456 0.111 RESID 85 (L): N 122.788 122.788 119.255 3.533 RESID 85 (L): HA 4.195 4.195 4.212 -0.017 RESID 85 (L): CA 56.517 56.517 55.096 1.421 RESID 85 (L): CB 42.416 42.416 40.321 2.095 RESID 85 (L): H 8.434 8.434 8.029 0.405 RESID 86 (L): N 119.558 119.558 117.394 2.164 RESID 86 (L): HA 4.157 4.157 4.603 -0.446 RESID 86 (L): CA 56.119 56.119 57.027 -0.908 RESID 86 (L): CB 41.558 41.558 43.009 -1.451 RESID 86 (L): H 8.037 8.037 7.444 0.593 RESID 87 (E): N 121.323 121.323 118.579 2.744 RESID 87 (E): HA 3.923 3.923 4.115 -0.192 RESID 87 (E): CA 59.547 59.547 58.375 1.172 RESID 87 (E): CB 29.343 29.343 28.825 0.518 RESID 87 (E): H 8.192 8.192 8.143 0.049 RESID 88 (A): N 119.942 119.942 124.229 -4.287 RESID 88 (A): HA 4.076 4.076 4.342 -0.266 RESID 88 (A): C 178.281 178.281 178.635 -0.354 RESID 88 (A): CA 54.481 54.481 54.567 -0.086 RESID 88 (A): CB 18.810 18.810 18.713 0.097 RESID 88 (A): H 8.363 8.363 7.652 0.711 RESID 89 (F): N 111.807 111.807 114.493 -2.686 RESID 89 (F): HA 4.489 4.489 4.053 0.436 RESID 89 (F): C 176.632 176.632 175.668 0.964 RESID 89 (F): CA 58.478 58.478 56.057 2.421 RESID 89 (F): CB 38.642 38.642 38.220 0.422 RESID 89 (F): H 7.855 7.855 8.003 -0.148 RESID 90 (K): N 120.375 120.375 121.751 -1.376 RESID 90 (K): HA 3.998 3.998 4.249 -0.251 RESID 90 (K): C 178.490 178.490 177.697 0.793 RESID 90 (K): CA 59.994 59.994 57.453 2.541 RESID 90 (K): CB 31.914 31.914 32.681 -0.766 RESID 90 (K): H 7.957 7.957 7.873 0.084 RESID 91 (V): N 116.643 116.643 120.071 -3.428 RESID 91 (V): HA 3.874 3.874 3.739 0.135 RESID 91 (V): C 175.413 175.413 176.253 -0.840 RESID 91 (V): CA 63.693 63.693 65.269 -1.576 RESID 91 (V): CB 31.234 31.234 31.902 -0.668 RESID 91 (V): H 7.389 7.389 7.514 -0.125 RESID 92 (F): N 115.769 115.769 112.703 3.066 RESID 92 (F): HA 4.520 4.520 4.620 -0.100 RESID 92 (F): CA 59.175 59.175 55.723 3.452 RESID 92 (F): CB 40.234 40.234 38.292 1.942 RESID 92 (F): H 7.534 7.534 7.229 0.305 RESID 93 (D): N 115.397 115.397 121.084 -5.687 RESID 93 (D): HA 4.858 4.858 5.052 -0.194 RESID 93 (D): C 177.421 177.421 177.155 0.266 RESID 93 (D): CA 52.466 52.466 52.087 0.379 RESID 93 (D): CB 38.980 38.980 39.662 -0.682 RESID 93 (D): H 7.543 7.543 8.086 -0.543 RESID 94 (K): N 125.591 125.591 123.208 2.383 RESID 94 (K): HA 4.079 4.079 4.066 0.013 RESID 94 (K): C 177.856 177.856 177.679 0.177 RESID 94 (K): CA 57.930 57.930 58.105 -0.174 RESID 94 (K): CB 32.394 32.394 32.215 0.179 RESID 94 (K): H 7.873 7.873 7.979 -0.106 RESID 95 (N): N 112.796 112.796 116.660 -3.864 RESID 95 (N): HA 4.797 4.797 4.586 0.211 RESID 95 (N): C 176.619 176.619 176.053 0.566 RESID 95 (N): CA 51.910 51.910 53.278 -1.368 RESID 95 (N): CB 37.276 37.276 38.815 -1.539 RESID 95 (N): H 8.272 8.272 7.796 0.476 RESID 96 (G): N 109.132 109.132 108.427 0.705 RESID 96 (G): C 174.799 174.799 174.017 0.782 RESID 96 (G): CA 47.571 47.571 46.314 1.257 RESID 96 (G): H 7.654 7.654 8.190 -0.536 RESID 97 (D): N 118.796 118.796 120.083 -1.287 RESID 97 (D): HA 4.530 4.530 4.653 -0.123 RESID 97 (D): C 177.137 177.137 177.381 -0.244 RESID 97 (D): CA 53.392 53.392 53.350 0.042 RESID 97 (D): CB 40.389 40.389 41.904 -1.515 RESID 97 (D): H 8.090 8.090 8.216 -0.126 RESID 98 (G): N 112.962 112.962 107.150 5.812 RESID 98 (G): C 172.142 172.142 173.150 -1.008 RESID 98 (G): CA 45.724 45.724 45.586 0.138 RESID 98 (G): H 10.329 10.329 8.497 1.832 RESID 99 (L): N 119.691 119.691 122.183 -2.492 RESID 99 (L): HA 4.762 4.762 4.743 0.019 RESID 99 (L): C 176.162 176.162 175.578 0.584 RESID 99 (L): CA 52.824 52.824 54.550 -1.726 RESID 99 (L): CB 44.782 44.782 43.900 0.882 RESID 99 (L): H 8.000 8.000 7.215 0.785 RESID 100 (I): N 127.464 127.464 115.357 12.107 RESID 100 (I): HA 4.674 4.674 4.844 -0.170 RESID 100 (I): C 175.006 175.006 174.817 0.189 RESID 100 (I): CA 60.420 60.420 59.469 0.951 RESID 100 (I): CB 37.811 37.811 40.961 -3.150 RESID 100 (I): H 9.491 9.491 7.940 1.551 RESID 101 (S): N 123.104 123.104 119.095 4.009 RESID 101 (S): HA 4.770 4.770 4.774 -0.004 RESID 101 (S): C 174.847 174.847 175.464 -0.617 RESID 101 (S): CA 55.854 55.854 56.098 -0.244 RESID 101 (S): CB 65.994 65.994 66.681 -0.687 RESID 101 (S): H 9.058 9.058 8.218 0.840 RESID 102 (A): N 124.316 124.316 122.557 1.759 RESID 102 (A): HA 3.616 3.616 4.580 -0.964 RESID 102 (A): C 179.388 179.388 178.640 0.748 RESID 102 (A): CA 55.724 55.724 54.469 1.255 RESID 102 (A): CB 17.315 17.315 18.406 -1.091 RESID 102 (A): H 8.587 8.587 8.958 -0.371 RESID 103 (A): N 118.346 118.346 122.202 -3.856 RESID 103 (A): HA 4.000 4.000 4.219 -0.219 RESID 103 (A): C 181.188 181.188 179.371 1.817 RESID 103 (A): CA 55.058 55.058 54.362 0.696 RESID 103 (A): CB 18.389 18.389 19.096 -0.708 RESID 103 (A): H 8.266 8.266 7.742 0.524 RESID 104 (E): N 120.568 120.568 119.868 0.700 RESID 104 (E): HA 4.056 4.056 4.067 -0.011 RESID 104 (E): C 178.762 178.762 179.270 -0.508 RESID 104 (E): CA 59.968 59.968 59.458 0.510 RESID 104 (E): CB 28.911 28.911 29.762 -0.851 RESID 104 (E): H 7.928 7.928 7.673 0.255 RESID 105 (L): N 117.903 117.903 119.213 -1.310 RESID 105 (L): HA 4.029 4.029 4.151 -0.122 RESID 105 (L): C 178.497 178.497 178.997 -0.500 RESID 105 (L): CA 58.453 58.453 57.766 0.687 RESID 105 (L): CB 43.192 43.192 42.166 1.026 RESID 105 (L): H 7.926 7.926 8.583 -0.657 RESID 106 (K): N 115.836 115.836 119.018 -3.182 RESID 106 (K): HA 3.799 3.799 4.173 -0.374 RESID 106 (K): C 179.102 179.102 178.791 0.311 RESID 106 (K): CA 60.172 60.172 59.046 1.126 RESID 106 (K): CB 32.610 32.610 32.317 0.293 RESID 106 (K): H 8.337 8.337 7.645 0.692 RESID 107 (H): N 119.620 119.620 118.988 0.632 RESID 107 (H): HA 4.254 4.254 4.408 -0.154 RESID 107 (H): C 178.167 178.167 177.536 0.631 RESID 107 (H): CA 59.928 59.928 58.657 1.271 RESID 107 (H): CB 30.584 30.584 29.592 0.992 RESID 107 (H): H 8.502 8.502 8.472 0.030 RESID 108 (V): N 118.595 118.595 121.097 -2.502 RESID 108 (V): HA 3.656 3.656 3.513 0.143 RESID 108 (V): C 178.608 178.608 176.692 1.916 RESID 108 (V): CA 66.356 66.356 65.572 0.784 RESID 108 (V): CB 32.315 32.315 31.328 0.987 RESID 108 (V): H 8.348 8.348 7.360 0.988 RESID 109 (L): N 116.755 116.755 114.800 1.955 RESID 109 (L): HA 4.144 4.144 4.011 0.133 RESID 109 (L): C 179.267 179.267 177.962 1.305 RESID 109 (L): CA 57.454 57.454 57.278 0.176 RESID 109 (L): CB 42.103 42.103 41.548 0.555 RESID 109 (L): H 8.251 8.251 7.651 0.600 RESID 110 (T): N 111.046 111.046 111.602 -0.556 RESID 110 (T): HA 4.256 4.256 4.319 -0.063 RESID 110 (T): C 175.897 175.897 174.443 1.454 RESID 110 (T): CA 64.465 64.465 62.982 1.483 RESID 110 (T): CB 69.431 69.431 69.049 0.382 RESID 110 (T): H 8.085 8.085 7.734 0.351 RESID 111 (S): N 117.074 117.074 117.293 -0.219 RESID 111 (S): HA 4.406 4.406 4.010 0.396 RESID 111 (S): C 175.051 175.051 175.004 0.047 RESID 111 (S): CA 59.968 59.968 61.401 -1.433 RESID 111 (S): CB 63.391 63.391 63.715 -0.324 RESID 111 (S): H 7.681 7.681 7.511 0.170 RESID 112 (I): N 119.783 119.783 115.218 4.565 RESID 112 (I): HA 4.091 4.091 3.769 0.322 RESID 112 (I): C 177.040 177.040 175.182 1.858 RESID 112 (I): CA 62.524 62.524 61.810 0.714 RESID 112 (I): CB 38.344 38.344 35.781 2.563 RESID 112 (I): H 7.444 7.444 7.469 -0.025 RESID 113 (G): N 110.432 110.432 109.209 1.223 RESID 113 (G): C 174.442 174.442 174.594 -0.152 RESID 113 (G): CA 45.643 45.643 45.103 0.540 RESID 113 (G): H 8.148 8.148 8.023 0.125 RESID 114 (E): N 120.374 120.374 122.862 -2.488 RESID 114 (E): HA 4.266 4.266 4.112 0.154 RESID 114 (E): C 176.556 176.556 177.178 -0.622 RESID 114 (E): CA 56.773 56.773 56.780 -0.007 RESID 114 (E): CB 30.290 30.290 30.359 -0.069 RESID 114 (E): H 8.092 8.092 8.121 -0.029 RESID 115 (K): N 121.383 121.383 121.295 0.088 RESID 115 (K): HA 4.335 4.335 4.036 0.299 RESID 115 (K): C 176.654 176.654 175.458 1.196 RESID 115 (K): CA 56.299 56.299 57.350 -1.051 RESID 115 (K): CB 32.839 32.839 31.493 1.346 RESID 115 (K): H 8.221 8.221 8.452 -0.231 RESID 116 (L): N 123.146 123.146 129.018 -5.872 RESID 116 (L): HA 4.421 4.421 4.687 -0.266 RESID 116 (L): C 177.677 177.677 177.233 0.444 RESID 116 (L): CA 55.320 55.320 54.856 0.464 RESID 116 (L): CB 42.309 42.309 42.839 -0.530 RESID 116 (L): H 8.265 8.265 8.376 -0.111 RESID 117 (T): N 113.859 113.859 110.407 3.452 RESID 117 (T): HA 4.337 4.337 4.528 -0.191 RESID 117 (T): C 174.535 174.535 173.556 0.979 RESID 117 (T): CA 61.824 61.824 60.483 1.341 RESID 117 (T): CB 70.096 70.096 71.075 -0.979 RESID 117 (T): H 8.182 8.182 7.854 0.328 RESID 118 (D): N 122.049 122.049 119.297 2.752 RESID 118 (D): HA 4.533 4.533 4.653 -0.120 RESID 118 (D): C 176.728 176.728 177.076 -0.348 RESID 118 (D): CA 55.218 55.218 55.318 -0.100 RESID 118 (D): CB 40.852 40.852 41.091 -0.239 RESID 118 (D): H 8.367 8.367 8.582 -0.215 RESID 119 (A): N 123.432 123.432 121.371 2.061 RESID 119 (A): HA 4.219 4.219 4.057 0.162 RESID 119 (A): C 178.486 178.486 178.413 0.073 RESID 119 (A): CA 53.433 53.433 53.287 0.146 RESID 119 (A): CB 19.075 19.075 18.409 0.666 RESID 119 (A): H 8.206 8.206 7.760 0.446 RESID 120 (E): N 118.592 118.592 117.302 1.290 RESID 120 (E): HA 4.182 4.182 3.984 0.198 RESID 120 (E): C 177.133 177.133 177.628 -0.495 RESID 120 (E): CA 57.105 57.105 59.041 -1.936 RESID 120 (E): CB 30.052 30.052 29.421 0.631 RESID 120 (E): H 8.187 8.187 8.250 -0.063 RESID 121 (L): N 121.427 121.427 112.889 8.538 RESID 121 (L): HA 4.204 4.204 4.554 -0.350 RESID 121 (L): C 177.710 177.710 177.915 -0.205 RESID 121 (L): CA 55.752 55.752 55.010 0.742 RESID 121 (L): CB 42.258 42.258 42.962 -0.705 RESID 121 (L): H 8.020 8.020 7.608 0.412 RESID 122 (E): N 119.850 119.850 120.905 -1.055 RESID 122 (E): HA 4.127 4.127 3.925 0.202 RESID 122 (E): C 176.518 176.518 174.943 1.575 RESID 122 (E): CA 57.014 57.014 58.081 -1.067 RESID 122 (E): CB 30.056 30.056 29.812 0.243 RESID 122 (E): H 8.118 8.118 7.775 0.343 RESID 123 (H): N 118.817 118.817 120.111 -1.294 RESID 123 (H): CA 56.259 56.259 55.333 0.926 RESID 123 (H): H 8.106 8.106 7.978 0.128 N HA C CA CB H RESID 3 (N): ----- -0.082 1.266 0.601 -1.775 ----- RESID 4 (L): 0.860 0.067 0.859 -1.180 1.263 -0.603 RESID 5 (T): -0.910 -0.171 0.254 0.883 -0.418 1.031 RESID 6 (E): -0.676 0.098 1.080 0.291 0.016 0.059 RESID 7 (E): -0.312 0.091 0.162 1.076 -0.179 1.152 RESID 8 (Q): 1.197 0.465 1.381 0.382 1.364 0.503 RESID 9 (I): 0.880 0.068 -0.236 0.709 0.504 0.227 RESID 10 (A): 0.695 0.069 1.080 -0.116 -0.086 0.304 RESID 11 (E): -0.289 0.150 1.041 0.227 0.541 0.323 RESID 12 (F): -0.539 0.298 0.771 3.067 1.245 0.041 RESID 13 (K): 5.115 -0.387 -0.321 0.007 -0.582 0.165 RESID 14 (E): 0.509 -0.299 0.617 0.761 -0.307 -0.428 RESID 15 (A): -3.275 -0.068 -1.462 -0.058 0.646 -0.744 RESID 16 (F): 0.534 -0.715 0.326 0.012 0.416 0.073 RESID 17 (A): -3.089 0.036 -0.286 -0.412 -0.379 -0.054 RESID 18 (L): -2.473 0.029 0.130 -1.071 0.253 -1.069 RESID 19 (F): 1.782 -0.203 0.728 -0.468 1.394 -0.551 RESID 20 (D): -1.813 0.005 0.349 -3.447 -2.873 -0.553 RESID 21 (K): -2.021 -0.247 -0.068 0.354 -0.566 -0.978 RESID 22 (D): -1.516 0.023 0.542 -1.003 -0.896 0.002 RESID 23 (N): -0.541 -0.142 -0.148 0.175 1.319 -0.219 RESID 24 (N): -0.010 0.143 1.014 -1.118 -0.426 -0.473 RESID 25 (G): 7.374 ----- -0.087 0.540 ----- 2.488 RESID 26 (S): -1.914 -0.580 -0.725 0.132 -0.523 0.240 RESID 27 (I): 6.113 0.481 0.892 -0.283 -1.520 1.640 RESID 28 (S): 5.636 -0.465 0.040 0.524 0.007 0.972 RESID 29 (S): -0.154 -0.130 0.039 1.363 -0.421 0.415 RESID 30 (S): -2.734 0.145 1.883 -0.681 -0.499 -0.513 RESID 31 (E): 3.461 -0.086 0.600 0.945 -0.516 0.187 RESID 32 (L): -0.134 -0.124 -0.409 0.865 -0.095 0.283 RESID 33 (A): -0.264 -0.082 0.314 0.653 0.583 0.128 RESID 34 (T): 0.008 -0.141 0.795 0.510 0.138 0.639 RESID 35 (V): 2.252 -0.114 0.756 1.474 0.091 -0.408 RESID 36 (M): -1.813 -0.243 0.206 1.351 0.625 0.745 RESID 37 (R): 1.258 0.395 3.390 0.363 0.492 0.569 RESID 38 (S): 6.766 0.036 -0.553 1.779 -0.477 0.830 RESID 39 (L): -0.121 0.210 -1.221 -2.274 -0.441 -0.520 RESID 40 (G): 3.058 ----- 0.768 0.186 ----- 0.110 RESID 41 (L): 1.686 -0.318 0.442 -0.079 -0.459 -0.182 RESID 42 (S): -2.036 -0.021 ----- -0.735 -0.662 0.360 RESID 43 (P): ----- -0.021 1.163 -0.028 -0.685 ----- RESID 44 (S): 2.961 -0.040 -0.730 0.460 -0.473 0.719 RESID 45 (E): -1.810 -0.187 1.263 0.549 -0.352 -0.026 RESID 46 (A): -0.970 -0.047 0.620 0.415 -0.104 0.891 RESID 47 (E): -0.014 -0.101 2.383 0.363 0.385 -0.435 RESID 48 (V): 0.407 -0.384 -0.396 2.308 -0.049 -0.364 RESID 49 (N): -0.205 -0.048 0.347 0.329 0.194 0.340 RESID 50 (D): -0.227 0.006 0.843 0.622 -0.736 0.768 RESID 51 (L): 3.435 -0.105 -0.222 1.236 -0.053 0.474 RESID 52 (M): 1.330 -0.253 0.573 1.058 -1.723 0.069 RESID 53 (N): -2.609 0.085 1.107 -0.595 -0.646 0.300 RESID 54 (E): 1.110 0.061 -0.401 -0.606 0.476 -0.101 RESID 55 (I): -1.087 -0.140 0.563 0.317 1.506 0.135 RESID 56 (D): -1.781 -0.272 -0.598 -0.471 -0.089 0.591 RESID 57 (V): 2.777 0.054 0.594 0.256 0.727 -0.654 RESID 58 (D): -1.636 -0.053 0.864 -0.056 -1.279 0.182 RESID 59 (G): -0.530 ----- -0.276 1.948 ----- -0.742 RESID 60 (N): 0.505 0.190 1.568 0.284 -1.000 -0.501 RESID 61 (H): 5.581 -0.459 -0.810 -0.496 1.021 1.465 RESID 62 (Q): -3.996 -0.616 -0.156 -0.609 -0.642 -0.907 RESID 63 (I): -2.118 0.461 0.820 1.598 2.074 0.714 RESID 64 (E): 2.375 0.176 0.343 2.785 -1.159 0.762 RESID 65 (F): 2.361 -0.780 -0.381 0.832 -1.498 0.370 RESID 66 (S): -2.806 -0.770 0.912 -0.159 -1.122 0.419 RESID 67 (E): 0.930 0.063 -0.302 -1.555 -0.159 -1.834 RESID 68 (F): 3.133 -0.283 -1.105 0.149 1.020 -0.402 RESID 69 (L): -0.938 -0.281 0.557 -1.025 -0.261 1.056 RESID 70 (A): 1.850 -0.177 0.657 0.553 -0.559 -0.764 RESID 71 (L): 1.549 -0.209 0.476 0.690 -0.804 -0.236 RESID 72 (M): -2.171 -0.119 ----- -1.128 -1.809 -0.062 RESID 73 (S): ----- -0.213 -1.139 0.369 -0.055 0.192 RESID 74 (R): 1.380 0.316 -0.526 -2.553 0.721 -0.086 RESID 75 (Q): 1.622 ----- ----- ----- 0.482 0.031 RESID 77 (K): ----- -0.038 1.729 1.011 -2.513 ----- RESID 78 (S): -1.190 0.073 0.580 -0.723 0.273 -0.157 RESID 79 (N): -2.481 -0.110 0.487 0.374 -2.610 0.264 RESID 80 (D): -2.471 -0.086 0.479 0.838 2.141 -0.435 RESID 81 (S): 2.067 0.252 0.583 -0.491 1.052 -0.078 RESID 82 (E): 0.940 0.268 -0.161 -1.494 -0.079 0.512 RESID 83 (Q): 6.779 0.270 0.396 -1.017 1.809 -0.316 RESID 84 (E): 7.057 0.076 0.518 -0.640 0.261 0.111 RESID 85 (L): 3.533 -0.017 ----- 1.421 2.095 0.405 RESID 86 (L): 2.164 -0.446 ----- -0.908 -1.451 0.593 RESID 87 (E): 2.744 -0.192 ----- 1.172 0.518 0.049 RESID 88 (A): -4.287 -0.266 -0.354 -0.086 0.097 0.711 RESID 89 (F): -2.686 0.436 0.964 2.421 0.422 -0.148 RESID 90 (K): -1.376 -0.251 0.793 2.541 -0.766 0.084 RESID 91 (V): -3.428 0.135 -0.840 -1.576 -0.668 -0.125 RESID 92 (F): 3.066 -0.100 ----- 3.452 1.942 0.305 RESID 93 (D): -5.687 -0.194 0.266 0.379 -0.682 -0.543 RESID 94 (K): 2.383 0.013 0.177 -0.174 0.179 -0.106 RESID 95 (N): -3.864 0.211 0.566 -1.368 -1.539 0.476 RESID 96 (G): 0.705 ----- 0.782 1.257 ----- -0.536 RESID 97 (D): -1.287 -0.123 -0.244 0.042 -1.515 -0.126 RESID 98 (G): 5.812 ----- -1.008 0.138 ----- 1.832 RESID 99 (L): -2.492 0.019 0.584 -1.726 0.882 0.785 RESID 100 (I): 12.107 -0.170 0.189 0.951 -3.150 1.551 RESID 101 (S): 4.009 -0.004 -0.617 -0.244 -0.687 0.840 RESID 102 (A): 1.759 -0.964 0.748 1.255 -1.091 -0.371 RESID 103 (A): -3.856 -0.219 1.817 0.696 -0.708 0.524 RESID 104 (E): 0.700 -0.011 -0.508 0.510 -0.851 0.255 RESID 105 (L): -1.310 -0.122 -0.500 0.687 1.026 -0.657 RESID 106 (K): -3.182 -0.374 0.311 1.126 0.293 0.692 RESID 107 (H): 0.632 -0.154 0.631 1.271 0.992 0.030 RESID 108 (V): -2.502 0.143 1.916 0.784 0.987 0.988 RESID 109 (L): 1.955 0.133 1.305 0.176 0.555 0.600 RESID 110 (T): -0.556 -0.063 1.454 1.483 0.382 0.351 RESID 111 (S): -0.219 0.396 0.047 -1.433 -0.324 0.170 RESID 112 (I): 4.565 0.322 1.858 0.714 2.563 -0.025 RESID 113 (G): 1.223 ----- -0.152 0.540 ----- 0.125 RESID 114 (E): -2.488 0.154 -0.622 -0.007 -0.069 -0.029 RESID 115 (K): 0.088 0.299 1.196 -1.051 1.346 -0.231 RESID 116 (L): -5.872 -0.266 0.444 0.464 -0.530 -0.111 RESID 117 (T): 3.452 -0.191 0.979 1.341 -0.979 0.328 RESID 118 (D): 2.752 -0.120 -0.348 -0.100 -0.239 -0.215 RESID 119 (A): 2.061 0.162 0.073 0.146 0.666 0.446 RESID 120 (E): 1.290 0.198 -0.495 -1.936 0.631 -0.063 RESID 121 (L): 8.538 -0.350 -0.205 0.742 -0.705 0.412 RESID 122 (E): -1.055 0.202 1.575 -1.067 0.243 0.343 RESID 123 (H): -1.294 ----- ----- 0.926 ----- 0.128 DATA CS_STAT_INFO N RMS: 3.063 ppm Count: 116 Average Difference: -0.532 +/- 3.030 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 125 Average Difference: 0.033 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.889 ppm Count: 112 Average Difference: -0.377 +/- 0.809 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 120 Average Difference: -0.217 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 114 Average Difference: 0.083 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 117 Average Difference: -0.155 +/- 0.620 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.507 4.507 4.569 -0.062 RESID 2 (S): CA 58.342 58.342 58.745 -0.403 RESID 2 (S): CB 63.883 63.883 63.464 0.419 RESID 3 (N): HA 4.764 4.764 4.974 -0.210 RESID 3 (N): C 174.784 174.784 173.856 0.928 RESID 3 (N): CA 53.125 53.125 52.455 0.670 RESID 3 (N): CB 38.893 38.893 40.506 -1.613 RESID 4 (L): N 121.466 121.466 122.959 -1.493 RESID 4 (L): HA 4.700 4.700 4.267 0.433 RESID 4 (L): C 177.665 177.665 177.219 0.446 RESID 4 (L): CA 54.512 54.512 55.661 -1.149 RESID 4 (L): CB 43.639 43.639 42.224 1.415 RESID 4 (L): H 8.097 8.097 8.439 -0.342 RESID 5 (T): N 112.990 112.990 114.979 -1.989 RESID 5 (T): HA 4.481 4.481 4.516 -0.035 RESID 5 (T): C 175.474 175.474 175.767 -0.293 RESID 5 (T): CA 60.528 60.528 60.208 0.320 RESID 5 (T): CB 71.244 71.244 71.438 -0.194 RESID 5 (T): H 8.778 8.778 8.105 0.673 RESID 6 (E): N 120.343 120.343 121.561 -1.218 RESID 6 (E): HA 4.002 4.002 3.898 0.104 RESID 6 (E): C 179.568 179.568 178.480 1.088 RESID 6 (E): CA 60.176 60.176 60.352 -0.176 RESID 6 (E): CB 29.225 29.225 29.069 0.156 RESID 6 (E): H 9.078 9.078 8.946 0.132 RESID 7 (E): N 119.544 119.544 120.458 -0.914 RESID 7 (E): HA 4.111 4.111 3.846 0.265 RESID 7 (E): C 179.170 179.170 179.050 0.120 RESID 7 (E): CA 60.037 60.037 59.359 0.678 RESID 7 (E): CB 29.117 29.117 29.122 -0.005 RESID 7 (E): H 8.820 8.820 8.162 0.658 RESID 8 (Q): N 119.824 119.824 118.101 1.723 RESID 8 (Q): HA 4.164 4.164 3.631 0.533 RESID 8 (Q): C 179.652 179.652 178.186 1.466 RESID 8 (Q): CA 58.752 58.752 58.495 0.257 RESID 8 (Q): CB 29.739 29.739 28.282 1.457 RESID 8 (Q): H 7.812 7.812 7.343 0.469 RESID 9 (I): N 120.978 120.978 119.822 1.156 RESID 9 (I): HA 3.852 3.852 3.645 0.207 RESID 9 (I): C 177.899 177.899 178.254 -0.355 RESID 9 (I): CA 66.576 66.576 65.524 1.052 RESID 9 (I): CB 37.989 37.989 37.589 0.400 RESID 9 (I): H 8.634 8.634 8.098 0.536 RESID 10 (A): N 121.528 121.528 121.450 0.078 RESID 10 (A): HA 4.106 4.106 4.025 0.081 RESID 10 (A): C 180.886 180.886 179.851 1.035 RESID 10 (A): CA 55.418 55.418 55.389 0.029 RESID 10 (A): CB 17.775 17.775 17.979 -0.204 RESID 10 (A): H 8.142 8.142 8.302 -0.160 RESID 11 (E): N 118.807 118.807 118.808 -0.001 RESID 11 (E): HA 4.214 4.214 4.066 0.148 RESID 11 (E): C 180.292 180.292 179.187 1.105 RESID 11 (E): CA 59.364 59.364 59.134 0.230 RESID 11 (E): CB 29.788 29.788 29.120 0.668 RESID 11 (E): H 7.810 7.810 7.911 -0.101 RESID 12 (F): N 118.671 118.671 118.622 0.049 RESID 12 (F): HA 4.647 4.647 4.450 0.197 RESID 12 (F): C 179.032 179.032 178.396 0.636 RESID 12 (F): CA 63.160 63.160 59.602 3.558 RESID 12 (F): CB 39.015 39.015 37.889 1.126 RESID 12 (F): H 8.432 8.432 8.385 0.047 RESID 13 (K): N 123.536 123.536 118.861 4.675 RESID 13 (K): HA 3.840 3.840 4.261 -0.421 RESID 13 (K): C 179.114 179.114 179.199 -0.085 RESID 13 (K): CA 60.088 60.088 59.918 0.170 RESID 13 (K): CB 31.652 31.652 32.233 -0.581 RESID 13 (K): H 8.981 8.981 8.553 0.428 RESID 14 (E): N 119.691 119.691 119.715 -0.024 RESID 14 (E): HA 4.097 4.097 4.364 -0.267 RESID 14 (E): C 179.285 179.285 178.508 0.777 RESID 14 (E): CA 59.245 59.245 58.465 0.780 RESID 14 (E): CB 29.641 29.641 29.806 -0.165 RESID 14 (E): H 7.737 7.737 7.803 -0.066 RESID 15 (A): N 120.127 120.127 123.490 -3.363 RESID 15 (A): HA 4.167 4.167 4.153 0.014 RESID 15 (A): C 178.607 178.607 179.832 -1.225 RESID 15 (A): CA 55.059 55.059 55.352 -0.293 RESID 15 (A): CB 19.131 19.131 18.579 0.552 RESID 15 (A): H 7.747 7.747 8.032 -0.285 RESID 16 (F): N 119.058 119.058 118.558 0.500 RESID 16 (F): HA 3.307 3.307 4.028 -0.721 RESID 16 (F): C 177.236 177.236 176.998 0.238 RESID 16 (F): CA 61.705 61.705 60.578 1.127 RESID 16 (F): CB 39.752 39.752 39.024 0.728 RESID 16 (F): H 8.908 8.908 8.895 0.013 RESID 17 (A): N 119.352 119.352 121.956 -2.604 RESID 17 (A): HA 4.123 4.123 4.136 -0.013 RESID 17 (A): C 178.680 178.680 178.925 -0.245 RESID 17 (A): CA 54.539 54.539 54.872 -0.333 RESID 17 (A): CB 18.215 18.215 18.634 -0.419 RESID 17 (A): H 7.877 7.877 7.876 0.001 RESID 18 (L): N 115.281 115.281 117.466 -2.185 RESID 18 (L): HA 4.055 4.055 4.182 -0.127 RESID 18 (L): C 178.393 178.393 178.450 -0.057 RESID 18 (L): CA 56.642 56.642 57.573 -0.931 RESID 18 (L): CB 41.743 41.743 41.966 -0.223 RESID 18 (L): H 7.369 7.369 8.213 -0.844 RESID 19 (F): N 115.719 115.719 115.473 0.246 RESID 19 (F): HA 4.209 4.209 4.348 -0.139 RESID 19 (F): C 176.704 176.704 176.045 0.659 RESID 19 (F): CA 59.233 59.233 59.569 -0.335 RESID 19 (F): CB 41.670 41.670 39.706 1.964 RESID 19 (F): H 7.468 7.468 8.061 -0.593 RESID 20 (D): N 117.209 117.209 119.253 -2.044 RESID 20 (D): HA 4.461 4.461 4.667 -0.206 RESID 20 (D): C 176.557 176.557 176.399 0.158 RESID 20 (D): CA 52.245 52.245 54.927 -2.682 RESID 20 (D): CB 39.147 39.147 42.342 -3.195 RESID 20 (D): H 7.488 7.488 8.162 -0.674 RESID 21 (K): N 124.086 124.086 124.374 -0.288 RESID 21 (K): HA 3.998 3.998 4.198 -0.200 RESID 21 (K): C 177.844 177.844 177.478 0.366 RESID 21 (K): CA 58.308 58.308 58.152 0.156 RESID 21 (K): CB 32.452 32.452 32.701 -0.249 RESID 21 (K): H 7.376 7.376 8.496 -1.120 RESID 22 (D): N 114.097 114.097 115.786 -1.689 RESID 22 (D): HA 4.604 4.604 4.590 0.014 RESID 22 (D): C 176.349 176.349 176.059 0.290 RESID 22 (D): CA 52.703 52.703 53.385 -0.681 RESID 22 (D): CB 39.355 39.355 40.583 -1.228 RESID 22 (D): H 8.113 8.113 8.267 -0.154 RESID 23 (N): N 115.562 115.562 118.380 -2.818 RESID 23 (N): HA 4.395 4.395 4.517 -0.122 RESID 23 (N): C 174.864 174.864 174.839 0.025 RESID 23 (N): CA 54.400 54.400 53.650 0.750 RESID 23 (N): CB 37.924 37.924 37.815 0.109 RESID 23 (N): H 8.048 8.048 8.531 -0.483 RESID 24 (N): N 117.615 117.615 118.656 -1.041 RESID 24 (N): HA 4.835 4.835 4.784 0.051 RESID 24 (N): C 177.445 177.445 176.351 1.094 RESID 24 (N): CA 52.415 52.415 53.598 -1.183 RESID 24 (N): CB 38.481 38.481 39.346 -0.865 RESID 24 (N): H 8.517 8.517 8.986 -0.469 RESID 25 (G): N 114.308 114.308 107.800 6.508 RESID 25 (G): C 173.105 173.105 173.455 -0.350 RESID 25 (G): CA 45.480 45.480 44.846 0.634 RESID 25 (G): H 10.729 10.729 8.890 1.839 RESID 26 (S): N 113.267 113.267 117.795 -4.528 RESID 26 (S): HA 5.330 5.330 5.518 -0.188 RESID 26 (S): C 172.610 172.610 173.944 -1.334 RESID 26 (S): CA 57.375 57.375 57.030 0.345 RESID 26 (S): CB 66.504 66.504 65.424 1.081 RESID 26 (S): H 7.773 7.773 8.169 -0.396 RESID 27 (I): N 127.124 127.124 125.834 1.290 RESID 27 (I): HA 4.888 4.888 4.769 0.119 RESID 27 (I): C 175.876 175.876 175.440 0.436 RESID 27 (I): CA 60.036 60.036 60.406 -0.369 RESID 27 (I): CB 38.896 38.896 40.458 -1.562 RESID 27 (I): H 9.848 9.848 8.151 1.697 RESID 28 (S): N 124.825 124.825 119.533 5.292 RESID 28 (S): HA 4.771 4.771 5.181 -0.410 RESID 28 (S): C 175.395 175.395 175.510 -0.115 RESID 28 (S): CA 56.680 56.680 55.285 1.395 RESID 28 (S): CB 66.154 66.154 65.445 0.709 RESID 28 (S): H 9.347 9.347 8.687 0.660 RESID 29 (S): N 116.882 116.882 121.355 -4.473 RESID 29 (S): HA 4.144 4.144 4.282 -0.138 RESID 29 (S): C 176.516 176.516 176.243 0.273 RESID 29 (S): CA 62.634 62.634 61.569 1.065 RESID 29 (S): CB 62.227 62.227 62.763 -0.536 RESID 29 (S): H 9.604 9.604 9.218 0.386 RESID 30 (S): N 116.141 116.141 117.155 -1.014 RESID 30 (S): HA 4.327 4.327 4.134 0.193 RESID 30 (S): C 177.965 177.965 176.489 1.476 RESID 30 (S): CA 61.341 61.341 61.717 -0.376 RESID 30 (S): CB 62.429 62.429 63.208 -0.779 RESID 30 (S): H 8.184 8.184 7.546 0.638 RESID 31 (E): N 124.933 124.933 122.898 2.035 RESID 31 (E): HA 4.091 4.091 4.116 -0.025 RESID 31 (E): C 179.355 179.355 178.524 0.831 RESID 31 (E): CA 59.442 59.442 58.719 0.723 RESID 31 (E): CB 29.335 29.335 29.298 0.037 RESID 31 (E): H 7.973 7.973 8.048 -0.075 RESID 32 (L): N 120.778 120.778 120.837 -0.059 RESID 32 (L): HA 4.167 4.167 4.146 0.021 RESID 32 (L): C 178.364 178.364 178.618 -0.254 RESID 32 (L): CA 58.347 58.347 57.819 0.528 RESID 32 (L): CB 42.111 42.111 42.072 0.039 RESID 32 (L): H 8.616 8.616 8.176 0.440 RESID 33 (A): N 120.423 120.423 121.449 -1.026 RESID 33 (A): HA 3.876 3.876 3.900 -0.024 RESID 33 (A): C 179.394 179.394 179.429 -0.035 RESID 33 (A): CA 55.788 55.788 55.347 0.440 RESID 33 (A): CB 18.518 18.518 17.996 0.522 RESID 33 (A): H 8.688 8.688 8.564 0.124 RESID 34 (T): N 114.299 114.299 114.474 -0.175 RESID 34 (T): HA 3.902 3.902 3.924 -0.022 RESID 34 (T): C 177.161 177.161 176.324 0.837 RESID 34 (T): CA 67.173 67.173 66.445 0.728 RESID 34 (T): CB 68.712 68.712 68.826 -0.114 RESID 34 (T): H 8.219 8.219 8.021 0.198 RESID 35 (V): N 122.638 122.638 119.579 3.059 RESID 35 (V): HA 3.584 3.584 3.744 -0.160 RESID 35 (V): C 178.403 178.403 177.776 0.627 RESID 35 (V): CA 66.884 66.884 65.858 1.026 RESID 35 (V): CB 31.361 31.361 31.662 -0.301 RESID 35 (V): H 7.791 7.791 8.096 -0.305 RESID 36 (M): N 117.307 117.307 119.761 -2.454 RESID 36 (M): HA 3.906 3.906 4.112 -0.206 RESID 36 (M): C 178.456 178.456 178.033 0.423 RESID 36 (M): CA 59.787 59.787 58.560 1.227 RESID 36 (M): CB 32.548 32.548 31.659 0.889 RESID 36 (M): H 8.308 8.308 7.451 0.857 RESID 37 (R): N 118.384 118.384 117.002 1.382 RESID 37 (R): HA 4.757 4.757 4.442 0.315 RESID 37 (R): C 181.371 181.371 178.658 2.713 RESID 37 (R): CA 58.887 58.887 58.554 0.333 RESID 37 (R): CB 30.098 30.098 29.403 0.695 RESID 37 (R): H 8.634 8.634 8.305 0.329 RESID 38 (S): N 118.916 118.916 113.916 5.000 RESID 38 (S): HA 4.339 4.339 4.345 -0.006 RESID 38 (S): C 174.705 174.705 174.942 -0.237 RESID 38 (S): CA 61.793 61.793 59.421 2.372 RESID 38 (S): CB 62.713 62.713 62.964 -0.251 RESID 38 (S): H 8.226 8.226 7.556 0.670 RESID 39 (L): N 119.948 119.948 119.728 0.220 RESID 39 (L): HA 4.296 4.296 4.318 -0.022 RESID 39 (L): C 176.723 176.723 177.643 -0.920 RESID 39 (L): CA 54.560 54.560 56.141 -1.581 RESID 39 (L): CB 41.989 41.989 42.782 -0.793 RESID 39 (L): H 7.331 7.331 7.818 -0.487 RESID 40 (G): N 105.997 105.997 105.519 0.478 RESID 40 (G): C 174.405 174.405 173.418 0.987 RESID 40 (G): CA 45.188 45.188 44.812 0.376 RESID 40 (G): H 7.889 7.889 7.765 0.124 RESID 41 (L): N 120.071 120.071 113.518 6.553 RESID 41 (L): HA 4.486 4.486 4.806 -0.320 RESID 41 (L): C 175.829 175.829 174.578 1.251 RESID 41 (L): CA 54.187 54.187 53.713 0.474 RESID 41 (L): CB 42.573 42.573 43.945 -1.372 RESID 41 (L): H 7.592 7.592 7.225 0.367 RESID 42 (S): N 112.869 112.869 114.503 -1.634 RESID 42 (S): HA 4.797 4.797 4.866 -0.069 RESID 42 (S): CA 54.960 54.960 55.358 -0.398 RESID 42 (S): CB 63.177 63.177 63.458 -0.281 RESID 42 (S): H 8.761 8.761 8.472 0.289 RESID 43 (P): HA 4.708 4.708 4.601 0.107 RESID 43 (P): C 177.533 177.533 175.910 1.623 RESID 43 (P): CA 62.175 62.175 62.536 -0.361 RESID 43 (P): CB 31.874 31.874 32.738 -0.864 RESID 44 (S): N 119.089 119.089 118.063 1.026 RESID 44 (S): HA 4.574 4.574 4.557 0.017 RESID 44 (S): C 174.803 174.803 175.667 -0.864 RESID 44 (S): CA 56.786 56.786 56.796 -0.010 RESID 44 (S): CB 65.387 65.387 65.300 0.087 RESID 44 (S): H 9.014 9.014 8.168 0.846 RESID 45 (E): N 121.343 121.343 126.074 -4.731 RESID 45 (E): HA 3.944 3.944 3.854 0.090 RESID 45 (E): C 178.978 178.978 178.021 0.957 RESID 45 (E): CA 60.106 60.106 59.781 0.325 RESID 45 (E): CB 29.303 29.303 29.741 -0.438 RESID 45 (E): H 8.925 8.925 9.127 -0.202 RESID 46 (A): N 120.822 120.822 121.183 -0.361 RESID 46 (A): HA 4.146 4.146 4.203 -0.057 RESID 46 (A): C 179.782 179.782 179.851 -0.069 RESID 46 (A): CA 55.086 55.086 54.750 0.336 RESID 46 (A): CB 18.256 18.256 18.008 0.248 RESID 46 (A): H 8.339 8.339 8.350 -0.011 RESID 47 (E): N 118.432 118.432 119.037 -0.605 RESID 47 (E): HA 4.074 4.074 4.067 0.007 RESID 47 (E): C 180.222 180.222 179.087 1.135 RESID 47 (E): CA 59.209 59.209 59.072 0.137 RESID 47 (E): CB 29.885 29.885 29.432 0.453 RESID 47 (E): H 7.759 7.759 7.997 -0.238 RESID 48 (V): N 120.023 120.023 120.221 -0.198 RESID 48 (V): HA 3.498 3.498 3.668 -0.170 RESID 48 (V): C 177.380 177.380 177.933 -0.553 RESID 48 (V): CA 67.258 67.258 66.816 0.442 RESID 48 (V): CB 31.361 31.361 31.586 -0.225 RESID 48 (V): H 8.174 8.174 8.623 -0.449 RESID 49 (N): N 118.475 118.475 117.897 0.578 RESID 49 (N): HA 4.405 4.405 4.392 0.013 RESID 49 (N): C 177.352 177.352 177.322 0.030 RESID 49 (N): CA 56.710 56.710 56.413 0.297 RESID 49 (N): CB 38.270 38.270 38.032 0.238 RESID 49 (N): H 8.208 8.208 8.361 -0.153 RESID 50 (D): N 120.147 120.147 120.605 -0.458 RESID 50 (D): HA 4.482 4.482 4.405 0.077 RESID 50 (D): C 178.973 178.973 178.315 0.658 RESID 50 (D): CA 57.440 57.440 57.190 0.250 RESID 50 (D): CB 40.180 40.180 40.911 -0.731 RESID 50 (D): H 8.400 8.400 7.682 0.718 RESID 51 (L): N 121.706 121.706 119.526 2.180 RESID 51 (L): HA 4.108 4.108 4.213 -0.105 RESID 51 (L): C 178.796 178.796 179.059 -0.263 RESID 51 (L): CA 58.132 58.132 57.261 0.871 RESID 51 (L): CB 41.890 41.890 42.157 -0.267 RESID 51 (L): H 7.830 7.830 8.183 -0.353 RESID 52 (M): N 117.267 117.267 116.952 0.315 RESID 52 (M): HA 4.145 4.145 4.274 -0.129 RESID 52 (M): C 178.260 178.260 178.641 -0.381 RESID 52 (M): CA 57.418 57.418 56.910 0.508 RESID 52 (M): CB 30.089 30.089 31.133 -1.044 RESID 52 (M): H 8.601 8.601 8.688 -0.087 RESID 53 (N): N 115.368 115.368 118.614 -3.246 RESID 53 (N): HA 4.573 4.573 4.454 0.119 RESID 53 (N): C 176.890 176.890 176.089 0.801 RESID 53 (N): CA 55.332 55.332 56.083 -0.751 RESID 53 (N): CB 38.154 38.154 38.314 -0.160 RESID 53 (N): H 8.239 8.239 7.945 0.294 RESID 54 (E): N 117.437 117.437 117.151 0.286 RESID 54 (E): HA 4.250 4.250 4.079 0.171 RESID 54 (E): C 177.019 177.019 177.893 -0.874 RESID 54 (E): CA 57.687 57.687 58.492 -0.805 RESID 54 (E): CB 30.093 30.093 29.439 0.654 RESID 54 (E): H 7.625 7.625 8.100 -0.475 RESID 55 (I): N 117.098 117.098 116.108 0.990 RESID 55 (I): HA 3.901 3.901 3.811 0.090 RESID 55 (I): C 176.027 176.027 176.071 -0.044 RESID 55 (I): CA 62.637 62.637 63.426 -0.789 RESID 55 (I): CB 40.036 40.036 38.196 1.840 RESID 55 (I): H 7.496 7.496 7.220 0.276 RESID 56 (D): N 118.367 118.367 119.917 -1.550 RESID 56 (D): HA 4.417 4.417 4.601 -0.184 RESID 56 (D): C 175.761 175.761 176.065 -0.304 RESID 56 (D): CA 54.407 54.407 54.988 -0.581 RESID 56 (D): CB 41.233 41.233 41.248 -0.015 RESID 56 (D): H 8.329 8.329 7.685 0.644 RESID 57 (V): N 126.262 126.262 123.420 2.842 RESID 57 (V): HA 4.006 4.006 3.963 0.043 RESID 57 (V): C 177.253 177.253 176.453 0.800 RESID 57 (V): CA 64.225 64.225 64.147 0.078 RESID 57 (V): CB 33.186 33.186 32.548 0.638 RESID 57 (V): H 8.116 8.116 8.499 -0.383 RESID 58 (D): N 116.896 116.896 118.283 -1.387 RESID 58 (D): HA 4.572 4.572 4.630 -0.058 RESID 58 (D): C 177.670 177.670 176.810 0.860 RESID 58 (D): CA 53.805 53.805 53.795 0.010 RESID 58 (D): CB 39.993 39.993 41.249 -1.256 RESID 58 (D): H 8.356 8.356 8.149 0.207 RESID 59 (G): N 107.989 107.989 108.723 -0.734 RESID 59 (G): C 174.661 174.661 175.121 -0.460 RESID 59 (G): CA 47.079 47.079 45.172 1.907 RESID 59 (G): H 7.622 7.622 8.397 -0.775 RESID 60 (N): N 118.703 118.703 118.415 0.288 RESID 60 (N): HA 4.542 4.542 4.414 0.128 RESID 60 (N): C 175.787 175.787 174.121 1.666 RESID 60 (N): CA 52.283 52.283 51.917 0.366 RESID 60 (N): CB 37.184 37.184 38.273 -1.089 RESID 60 (N): H 8.096 8.096 8.642 -0.546 RESID 61 (H): N 117.475 117.475 110.515 6.960 RESID 61 (H): HA 3.868 3.868 4.340 -0.472 RESID 61 (H): C 172.407 172.407 173.089 -0.682 RESID 61 (H): CA 56.428 56.428 56.652 -0.224 RESID 61 (H): CB 26.973 26.973 26.226 0.747 RESID 61 (H): H 9.998 9.998 8.565 1.433 RESID 62 (Q): N 112.629 112.629 116.217 -3.588 RESID 62 (Q): HA 4.809 4.809 5.292 -0.483 RESID 62 (Q): C 174.654 174.654 174.675 -0.021 RESID 62 (Q): CA 53.808 53.808 54.641 -0.833 RESID 62 (Q): CB 32.125 32.125 32.750 -0.625 RESID 62 (Q): H 7.541 7.541 8.216 -0.675 RESID 63 (I): N 123.800 123.800 125.280 -1.480 RESID 63 (I): HA 5.046 5.046 4.353 0.693 RESID 63 (I): C 176.626 176.626 175.686 0.940 RESID 63 (I): CA 59.893 59.893 58.345 1.548 RESID 63 (I): CB 39.180 39.180 37.424 1.756 RESID 63 (I): H 9.312 9.312 8.718 0.594 RESID 64 (E): N 128.941 128.941 127.679 1.262 RESID 64 (E): HA 4.976 4.976 4.731 0.245 RESID 64 (E): C 178.001 178.001 177.406 0.595 RESID 64 (E): CA 57.720 57.720 54.998 2.722 RESID 64 (E): CB 31.228 31.228 32.258 -1.030 RESID 64 (E): H 8.846 8.846 7.928 0.918 RESID 65 (F): N 124.119 124.119 122.863 1.256 RESID 65 (F): HA 3.526 3.526 4.236 -0.710 RESID 65 (F): C 176.981 176.981 176.683 0.298 RESID 65 (F): CA 62.264 62.264 61.351 0.913 RESID 65 (F): CB 37.824 37.824 39.277 -1.453 RESID 65 (F): H 9.488 9.488 9.038 0.450 RESID 66 (S): N 112.445 112.445 114.066 -1.621 RESID 66 (S): HA 3.667 3.667 4.246 -0.579 RESID 66 (S): C 177.385 177.385 176.327 1.058 RESID 66 (S): CA 61.503 61.503 61.743 -0.240 RESID 66 (S): CB 61.285 61.285 63.279 -1.994 RESID 66 (S): H 8.972 8.972 8.460 0.512 RESID 67 (E): N 122.775 122.775 123.382 -0.607 RESID 67 (E): HA 4.120 4.120 4.004 0.116 RESID 67 (E): C 178.567 178.567 179.025 -0.458 RESID 67 (E): CA 57.843 57.843 59.180 -1.337 RESID 67 (E): CB 29.249 29.249 29.515 -0.266 RESID 67 (E): H 6.799 6.799 8.227 -1.428 RESID 68 (F): N 123.231 123.231 119.985 3.246 RESID 68 (F): HA 3.831 3.831 4.078 -0.247 RESID 68 (F): C 175.936 175.936 177.289 -1.353 RESID 68 (F): CA 61.116 61.116 60.918 0.198 RESID 68 (F): CB 40.215 40.215 39.210 1.005 RESID 68 (F): H 8.176 8.176 8.741 -0.565 RESID 69 (L): N 118.554 118.554 118.430 0.124 RESID 69 (L): HA 3.166 3.166 3.327 -0.161 RESID 69 (L): C 179.074 179.074 178.190 0.884 RESID 69 (L): CA 57.132 57.132 57.859 -0.727 RESID 69 (L): CB 41.266 41.266 41.322 -0.056 RESID 69 (L): H 8.626 8.626 7.494 1.132 RESID 70 (A): N 120.878 120.878 120.831 0.047 RESID 70 (A): HA 3.885 3.885 4.020 -0.135 RESID 70 (A): C 179.914 179.914 180.233 -0.319 RESID 70 (A): CA 54.970 54.970 54.532 0.438 RESID 70 (A): CB 17.777 17.777 18.621 -0.844 RESID 70 (A): H 7.322 7.322 7.376 -0.054 RESID 71 (L): N 118.871 118.871 118.918 -0.047 RESID 71 (L): HA 3.928 3.928 3.799 0.129 RESID 71 (L): C 178.009 178.009 178.884 -0.875 RESID 71 (L): CA 57.744 57.744 57.551 0.193 RESID 71 (L): CB 41.412 41.412 41.024 0.388 RESID 71 (L): H 7.219 7.219 7.952 -0.733 RESID 72 (M): N 113.480 113.480 115.390 -1.910 RESID 72 (M): HA 4.165 4.165 4.016 0.148 RESID 72 (M): CA 55.413 55.413 57.707 -2.294 RESID 72 (M): CB 31.199 31.199 32.368 -1.169 RESID 72 (M): H 7.486 7.486 7.254 0.232 RESID 73 (S): HA 4.337 4.337 4.615 -0.278 RESID 73 (S): C 174.241 174.241 175.399 -1.158 RESID 73 (S): CA 59.132 59.132 57.916 1.216 RESID 73 (S): CB 63.649 63.649 64.564 -0.915 RESID 73 (S): H 7.699 7.699 7.797 -0.098 RESID 74 (R): N 121.213 121.213 120.637 0.576 RESID 74 (R): HA 4.211 4.211 4.004 0.207 RESID 74 (R): C 175.638 175.638 175.725 -0.087 RESID 74 (R): CA 56.850 56.850 58.326 -1.476 RESID 74 (R): CB 30.672 30.672 30.458 0.214 RESID 74 (R): H 7.400 7.400 7.610 -0.210 RESID 75 (Q): N 118.914 118.914 115.850 3.064 RESID 75 (Q): CB 29.315 29.315 27.092 2.223 RESID 75 (Q): H 8.090 8.090 8.117 -0.027 RESID 77 (K): HA 4.387 4.387 4.201 0.186 RESID 77 (K): C 176.410 176.410 175.831 0.579 RESID 77 (K): CA 56.042 56.042 56.376 -0.334 RESID 77 (K): CB 33.157 33.157 32.892 0.265 RESID 78 (S): N 116.257 116.257 119.471 -3.214 RESID 78 (S): HA 4.422 4.422 4.379 0.043 RESID 78 (S): C 174.436 174.436 174.171 0.265 RESID 78 (S): CA 58.366 58.366 59.251 -0.885 RESID 78 (S): CB 63.855 63.855 63.268 0.587 RESID 78 (S): H 8.332 8.332 8.488 -0.156 RESID 79 (N): N 120.267 120.267 120.804 -0.537 RESID 79 (N): HA 4.727 4.727 4.539 0.188 RESID 79 (N): C 174.966 174.966 174.123 0.843 RESID 79 (N): CA 53.467 53.467 54.023 -0.556 RESID 79 (N): CB 38.869 38.869 36.610 2.259 RESID 79 (N): H 8.548 8.548 8.831 -0.283 RESID 80 (D): N 119.659 119.659 118.731 0.928 RESID 80 (D): HA 4.617 4.617 4.600 0.017 RESID 80 (D): C 176.412 176.412 175.892 0.520 RESID 80 (D): CA 54.710 54.710 53.659 1.051 RESID 80 (D): CB 41.223 41.223 42.174 -0.951 RESID 80 (D): H 8.325 8.325 7.800 0.525 RESID 81 (S): N 115.425 115.425 114.760 0.665 RESID 81 (S): HA 4.414 4.414 4.497 -0.083 RESID 81 (S): C 174.733 174.733 174.306 0.427 RESID 81 (S): CA 59.183 59.183 59.470 -0.287 RESID 81 (S): CB 63.784 63.784 63.590 0.194 RESID 81 (S): H 8.256 8.256 8.461 -0.205 RESID 82 (E): N 121.456 121.456 121.246 0.210 RESID 82 (E): HA 4.323 4.323 4.347 -0.024 RESID 82 (E): C 176.385 176.385 177.153 -0.768 RESID 82 (E): CA 56.728 56.728 57.221 -0.493 RESID 82 (E): CB 29.872 29.872 29.873 -0.001 RESID 82 (E): H 8.375 8.375 8.150 0.225 RESID 83 (Q): N 120.069 120.069 118.723 1.346 RESID 83 (Q): HA 4.305 4.305 4.267 0.038 RESID 83 (Q): C 176.054 176.054 177.372 -1.318 RESID 83 (Q): CA 56.147 56.147 57.441 -1.294 RESID 83 (Q): CB 29.303 29.303 27.846 1.458 RESID 83 (Q): H 8.233 8.233 8.452 -0.219 RESID 84 (E): N 122.390 122.390 121.707 0.683 RESID 84 (E): HA 4.291 4.291 4.268 0.023 RESID 84 (E): C 177.528 177.528 176.704 0.824 RESID 84 (E): CA 57.198 57.198 59.161 -1.963 RESID 84 (E): CB 30.113 30.113 29.190 0.923 RESID 84 (E): H 8.567 8.567 8.660 -0.093 RESID 85 (L): N 122.788 122.788 119.379 3.409 RESID 85 (L): HA 4.195 4.195 4.358 -0.163 RESID 85 (L): CA 56.517 56.517 54.314 2.203 RESID 85 (L): CB 42.416 42.416 40.539 1.877 RESID 85 (L): H 8.434 8.434 7.387 1.047 RESID 86 (L): N 119.558 119.558 119.301 0.257 RESID 86 (L): HA 4.157 4.157 4.354 -0.197 RESID 86 (L): CA 56.119 56.119 56.962 -0.843 RESID 86 (L): CB 41.558 41.558 43.237 -1.679 RESID 86 (L): H 8.037 8.037 8.158 -0.121 RESID 87 (E): N 121.323 121.323 119.598 1.725 RESID 87 (E): HA 3.923 3.923 4.039 -0.116 RESID 87 (E): CA 59.547 59.547 59.298 0.249 RESID 87 (E): CB 29.343 29.343 28.283 1.060 RESID 87 (E): H 8.192 8.192 8.738 -0.546 RESID 88 (A): N 119.942 119.942 121.804 -1.862 RESID 88 (A): HA 4.076 4.076 4.224 -0.148 RESID 88 (A): C 178.281 178.281 177.704 0.577 RESID 88 (A): CA 54.481 54.481 53.902 0.579 RESID 88 (A): CB 18.810 18.810 18.822 -0.012 RESID 88 (A): H 8.363 8.363 7.718 0.645 RESID 89 (F): N 111.807 111.807 116.671 -4.864 RESID 89 (F): HA 4.489 4.489 4.583 -0.094 RESID 89 (F): C 176.632 176.632 175.384 1.248 RESID 89 (F): CA 58.478 58.478 56.182 2.296 RESID 89 (F): CB 38.642 38.642 40.308 -1.666 RESID 89 (F): H 7.855 7.855 7.804 0.051 RESID 90 (K): N 120.375 120.375 122.188 -1.813 RESID 90 (K): HA 3.998 3.998 4.142 -0.144 RESID 90 (K): C 178.490 178.490 176.613 1.877 RESID 90 (K): CA 59.994 59.994 57.770 2.224 RESID 90 (K): CB 31.914 31.914 32.256 -0.342 RESID 90 (K): H 7.957 7.957 7.764 0.193 RESID 91 (V): N 116.643 116.643 118.513 -1.870 RESID 91 (V): HA 3.874 3.874 3.715 0.159 RESID 91 (V): C 175.413 175.413 177.230 -1.817 RESID 91 (V): CA 63.693 63.693 65.178 -1.485 RESID 91 (V): CB 31.234 31.234 31.788 -0.554 RESID 91 (V): H 7.389 7.389 7.946 -0.557 RESID 92 (F): N 115.769 115.769 116.520 -0.751 RESID 92 (F): HA 4.520 4.520 4.298 0.222 RESID 92 (F): CA 59.175 59.175 58.380 0.795 RESID 92 (F): CB 40.234 40.234 38.678 1.556 RESID 92 (F): H 7.534 7.534 7.361 0.173 RESID 93 (D): N 115.397 115.397 118.579 -3.182 RESID 93 (D): HA 4.858 4.858 4.605 0.253 RESID 93 (D): C 177.421 177.421 176.987 0.434 RESID 93 (D): CA 52.466 52.466 55.168 -2.702 RESID 93 (D): CB 38.980 38.980 40.430 -1.450 RESID 93 (D): H 7.543 7.543 8.431 -0.888 RESID 94 (K): N 125.591 125.591 124.500 1.091 RESID 94 (K): HA 4.079 4.079 4.234 -0.155 RESID 94 (K): C 177.856 177.856 177.276 0.580 RESID 94 (K): CA 57.930 57.930 56.795 1.135 RESID 94 (K): CB 32.394 32.394 32.510 -0.116 RESID 94 (K): H 7.873 7.873 8.128 -0.255 RESID 95 (N): N 112.796 112.796 116.392 -3.596 RESID 95 (N): HA 4.797 4.797 4.725 0.072 RESID 95 (N): C 176.619 176.619 175.549 1.070 RESID 95 (N): CA 51.910 51.910 52.604 -0.694 RESID 95 (N): CB 37.276 37.276 37.453 -0.177 RESID 95 (N): H 8.272 8.272 7.773 0.499 RESID 96 (G): N 109.132 109.132 108.253 0.879 RESID 96 (G): C 174.799 174.799 174.397 0.402 RESID 96 (G): CA 47.571 47.571 46.673 0.898 RESID 96 (G): H 7.654 7.654 7.630 0.024 RESID 97 (D): N 118.796 118.796 120.632 -1.836 RESID 97 (D): HA 4.530 4.530 4.603 -0.073 RESID 97 (D): C 177.137 177.137 177.595 -0.458 RESID 97 (D): CA 53.392 53.392 53.567 -0.175 RESID 97 (D): CB 40.389 40.389 41.671 -1.282 RESID 97 (D): H 8.090 8.090 8.377 -0.287 RESID 98 (G): N 112.962 112.962 107.893 5.069 RESID 98 (G): C 172.142 172.142 173.726 -1.584 RESID 98 (G): CA 45.724 45.724 45.747 -0.023 RESID 98 (G): H 10.329 10.329 8.278 2.051 RESID 99 (L): N 119.691 119.691 120.609 -0.918 RESID 99 (L): HA 4.762 4.762 4.726 0.036 RESID 99 (L): C 176.162 176.162 174.856 1.306 RESID 99 (L): CA 52.824 52.824 53.203 -0.379 RESID 99 (L): CB 44.782 44.782 45.289 -0.507 RESID 99 (L): H 8.000 8.000 7.916 0.084 RESID 100 (I): N 127.464 127.464 117.740 9.724 RESID 100 (I): HA 4.674 4.674 4.867 -0.193 RESID 100 (I): C 175.006 175.006 174.683 0.323 RESID 100 (I): CA 60.420 60.420 59.505 0.915 RESID 100 (I): CB 37.811 37.811 40.159 -2.348 RESID 100 (I): H 9.491 9.491 8.179 1.312 RESID 101 (S): N 123.104 123.104 119.845 3.259 RESID 101 (S): HA 4.770 4.770 4.923 -0.153 RESID 101 (S): C 174.847 174.847 175.439 -0.592 RESID 101 (S): CA 55.854 55.854 56.594 -0.740 RESID 101 (S): CB 65.994 65.994 65.907 0.087 RESID 101 (S): H 9.058 9.058 8.286 0.772 RESID 102 (A): N 124.316 124.316 124.802 -0.486 RESID 102 (A): HA 3.616 3.616 4.508 -0.892 RESID 102 (A): C 179.388 179.388 179.319 0.069 RESID 102 (A): CA 55.724 55.724 55.612 0.112 RESID 102 (A): CB 17.315 17.315 17.704 -0.389 RESID 102 (A): H 8.587 8.587 8.724 -0.137 RESID 103 (A): N 118.346 118.346 120.752 -2.406 RESID 103 (A): HA 4.000 4.000 4.109 -0.109 RESID 103 (A): C 181.188 181.188 179.894 1.294 RESID 103 (A): CA 55.058 55.058 54.727 0.331 RESID 103 (A): CB 18.389 18.389 18.214 0.175 RESID 103 (A): H 8.266 8.266 8.470 -0.204 RESID 104 (E): N 120.568 120.568 118.041 2.527 RESID 104 (E): HA 4.056 4.056 4.166 -0.110 RESID 104 (E): C 178.762 178.762 178.627 0.135 RESID 104 (E): CA 59.968 59.968 58.639 1.329 RESID 104 (E): CB 28.911 28.911 29.593 -0.682 RESID 104 (E): H 7.928 7.928 8.238 -0.310 RESID 105 (L): N 117.903 117.903 121.194 -3.291 RESID 105 (L): HA 4.029 4.029 3.867 0.162 RESID 105 (L): C 178.497 178.497 178.559 -0.062 RESID 105 (L): CA 58.453 58.453 57.801 0.652 RESID 105 (L): CB 43.192 43.192 42.201 0.991 RESID 105 (L): H 7.926 7.926 8.267 -0.341 RESID 106 (K): N 115.836 115.836 116.078 -0.242 RESID 106 (K): HA 3.799 3.799 4.144 -0.345 RESID 106 (K): C 179.102 179.102 178.372 0.730 RESID 106 (K): CA 60.172 60.172 58.770 1.402 RESID 106 (K): CB 32.610 32.610 32.457 0.153 RESID 106 (K): H 8.337 8.337 8.058 0.279 RESID 107 (H): N 119.620 119.620 119.025 0.595 RESID 107 (H): HA 4.254 4.254 4.516 -0.262 RESID 107 (H): C 178.167 178.167 177.497 0.670 RESID 107 (H): CA 59.928 59.928 58.311 1.617 RESID 107 (H): CB 30.584 30.584 30.266 0.318 RESID 107 (H): H 8.502 8.502 7.920 0.582 RESID 108 (V): N 118.595 118.595 122.263 -3.668 RESID 108 (V): HA 3.656 3.656 3.696 -0.040 RESID 108 (V): C 178.608 178.608 177.472 1.136 RESID 108 (V): CA 66.356 66.356 66.296 0.060 RESID 108 (V): CB 32.315 32.315 31.404 0.910 RESID 108 (V): H 8.348 8.348 7.711 0.637 RESID 109 (L): N 116.755 116.755 115.257 1.498 RESID 109 (L): HA 4.144 4.144 4.099 0.045 RESID 109 (L): C 179.267 179.267 177.677 1.590 RESID 109 (L): CA 57.454 57.454 56.738 0.716 RESID 109 (L): CB 42.103 42.103 41.473 0.630 RESID 109 (L): H 8.251 8.251 7.700 0.551 RESID 110 (T): N 111.046 111.046 111.116 -0.070 RESID 110 (T): HA 4.256 4.256 4.341 -0.085 RESID 110 (T): C 175.897 175.897 174.310 1.587 RESID 110 (T): CA 64.465 64.465 62.918 1.547 RESID 110 (T): CB 69.431 69.431 69.260 0.171 RESID 110 (T): H 8.085 8.085 7.688 0.397 RESID 111 (S): N 117.074 117.074 117.545 -0.471 RESID 111 (S): HA 4.406 4.406 4.353 0.053 RESID 111 (S): C 175.051 175.051 175.384 -0.333 RESID 111 (S): CA 59.968 59.968 61.118 -1.151 RESID 111 (S): CB 63.391 63.391 63.972 -0.581 RESID 111 (S): H 7.681 7.681 7.749 -0.068 RESID 112 (I): N 119.783 119.783 115.993 3.790 RESID 112 (I): HA 4.091 4.091 3.841 0.250 RESID 112 (I): C 177.040 177.040 175.732 1.308 RESID 112 (I): CA 62.524 62.524 61.691 0.834 RESID 112 (I): CB 38.344 38.344 34.925 3.419 RESID 112 (I): H 7.444 7.444 7.573 -0.129 RESID 113 (G): N 110.432 110.432 108.476 1.956 RESID 113 (G): C 174.442 174.442 175.116 -0.674 RESID 113 (G): CA 45.643 45.643 44.915 0.728 RESID 113 (G): H 8.148 8.148 7.757 0.391 RESID 114 (E): N 120.374 120.374 123.326 -2.952 RESID 114 (E): HA 4.266 4.266 4.318 -0.052 RESID 114 (E): C 176.556 176.556 177.204 -0.648 RESID 114 (E): CA 56.773 56.773 57.356 -0.583 RESID 114 (E): CB 30.290 30.290 30.082 0.208 RESID 114 (E): H 8.092 8.092 8.517 -0.425 RESID 115 (K): N 121.383 121.383 120.506 0.877 RESID 115 (K): HA 4.335 4.335 4.141 0.194 RESID 115 (K): C 176.654 176.654 174.967 1.687 RESID 115 (K): CA 56.299 56.299 57.266 -0.967 RESID 115 (K): CB 32.839 32.839 32.483 0.355 RESID 115 (K): H 8.221 8.221 8.255 -0.034 RESID 116 (L): N 123.146 123.146 118.594 4.552 RESID 116 (L): HA 4.421 4.421 4.805 -0.384 RESID 116 (L): C 177.677 177.677 174.896 2.781 RESID 116 (L): CA 55.320 55.320 55.492 -0.172 RESID 116 (L): CB 42.309 42.309 43.916 -1.607 RESID 116 (L): H 8.265 8.265 8.136 0.129 RESID 117 (T): N 113.859 113.859 115.875 -2.016 RESID 117 (T): HA 4.337 4.337 4.582 -0.245 RESID 117 (T): C 174.535 174.535 172.975 1.560 RESID 117 (T): CA 61.824 61.824 60.687 1.137 RESID 117 (T): CB 70.096 70.096 71.193 -1.097 RESID 117 (T): H 8.182 8.182 8.185 -0.003 RESID 118 (D): N 122.049 122.049 119.768 2.281 RESID 118 (D): HA 4.533 4.533 4.815 -0.282 RESID 118 (D): C 176.728 176.728 176.874 -0.146 RESID 118 (D): CA 55.218 55.218 55.288 -0.070 RESID 118 (D): CB 40.852 40.852 41.840 -0.988 RESID 118 (D): H 8.367 8.367 8.514 -0.147 RESID 119 (A): N 123.432 123.432 121.076 2.356 RESID 119 (A): HA 4.219 4.219 4.365 -0.146 RESID 119 (A): C 178.486 178.486 178.885 -0.399 RESID 119 (A): CA 53.433 53.433 53.248 0.185 RESID 119 (A): CB 19.075 19.075 18.519 0.556 RESID 119 (A): H 8.206 8.206 7.911 0.295 RESID 120 (E): N 118.592 118.592 119.417 -0.825 RESID 120 (E): HA 4.182 4.182 4.113 0.069 RESID 120 (E): C 177.133 177.133 177.478 -0.345 RESID 120 (E): CA 57.105 57.105 59.141 -2.036 RESID 120 (E): CB 30.052 30.052 29.418 0.634 RESID 120 (E): H 8.187 8.187 8.614 -0.427 RESID 121 (L): N 121.427 121.427 117.718 3.709 RESID 121 (L): HA 4.204 4.204 4.543 -0.339 RESID 121 (L): C 177.710 177.710 179.027 -1.317 RESID 121 (L): CA 55.752 55.752 56.462 -0.710 RESID 121 (L): CB 42.258 42.258 42.233 0.025 RESID 121 (L): H 8.020 8.020 7.245 0.775 RESID 122 (E): N 119.850 119.850 118.516 1.334 RESID 122 (E): HA 4.127 4.127 3.907 0.220 RESID 122 (E): C 176.518 176.518 177.108 -0.590 RESID 122 (E): CA 57.014 57.014 59.206 -2.192 RESID 122 (E): CB 30.056 30.056 29.322 0.734 RESID 122 (E): H 8.118 8.118 8.023 0.095 RESID 123 (H): N 118.817 118.817 117.248 1.569 RESID 123 (H): CA 56.259 56.259 57.567 -1.308 RESID 123 (H): H 8.106 8.106 7.386 0.720 N HA C CA CB H RESID 3 (N): ----- -0.210 0.928 0.670 -1.613 ----- RESID 4 (L): -1.493 0.433 0.446 -1.149 1.415 -0.342 RESID 5 (T): -1.989 -0.035 -0.293 0.320 -0.194 0.673 RESID 6 (E): -1.218 0.104 1.088 -0.176 0.156 0.132 RESID 7 (E): -0.914 0.265 0.120 0.678 -0.005 0.658 RESID 8 (Q): 1.723 0.533 1.466 0.257 1.457 0.469 RESID 9 (I): 1.156 0.207 -0.355 1.052 0.400 0.536 RESID 10 (A): 0.078 0.081 1.035 0.029 -0.204 -0.160 RESID 11 (E): -0.001 0.148 1.105 0.230 0.668 -0.101 RESID 12 (F): 0.049 0.197 0.636 3.558 1.126 0.047 RESID 13 (K): 4.675 -0.421 -0.085 0.170 -0.581 0.428 RESID 14 (E): -0.024 -0.267 0.777 0.780 -0.165 -0.066 RESID 15 (A): -3.363 0.014 -1.225 -0.293 0.552 -0.285 RESID 16 (F): 0.500 -0.721 0.238 1.127 0.728 0.013 RESID 17 (A): -2.604 -0.013 -0.245 -0.333 -0.419 0.001 RESID 18 (L): -2.185 -0.127 -0.057 -0.931 -0.223 -0.844 RESID 19 (F): 0.246 -0.139 0.659 -0.335 1.964 -0.593 RESID 20 (D): -2.044 -0.206 0.158 -2.682 -3.195 -0.674 RESID 21 (K): -0.288 -0.200 0.366 0.156 -0.249 -1.120 RESID 22 (D): -1.689 0.014 0.290 -0.681 -1.228 -0.154 RESID 23 (N): -2.818 -0.122 0.025 0.750 0.109 -0.483 RESID 24 (N): -1.041 0.051 1.094 -1.183 -0.865 -0.469 RESID 25 (G): 6.508 ----- -0.350 0.634 ----- 1.839 RESID 26 (S): -4.528 -0.188 -1.334 0.345 1.081 -0.396 RESID 27 (I): 1.290 0.119 0.436 -0.369 -1.562 1.697 RESID 28 (S): 5.292 -0.410 -0.115 1.395 0.709 0.660 RESID 29 (S): -4.473 -0.138 0.273 1.065 -0.536 0.386 RESID 30 (S): -1.014 0.193 1.476 -0.376 -0.779 0.638 RESID 31 (E): 2.035 -0.025 0.831 0.723 0.037 -0.075 RESID 32 (L): -0.059 0.021 -0.254 0.528 0.039 0.440 RESID 33 (A): -1.026 -0.024 -0.035 0.440 0.522 0.124 RESID 34 (T): -0.175 -0.022 0.837 0.728 -0.114 0.198 RESID 35 (V): 3.059 -0.160 0.627 1.026 -0.301 -0.305 RESID 36 (M): -2.454 -0.206 0.423 1.227 0.889 0.857 RESID 37 (R): 1.382 0.315 2.713 0.333 0.695 0.329 RESID 38 (S): 5.000 -0.006 -0.237 2.372 -0.251 0.670 RESID 39 (L): 0.220 -0.022 -0.920 -1.581 -0.793 -0.487 RESID 40 (G): 0.478 ----- 0.987 0.376 ----- 0.124 RESID 41 (L): 6.553 -0.320 1.251 0.474 -1.372 0.367 RESID 42 (S): -1.634 -0.069 ----- -0.398 -0.281 0.289 RESID 43 (P): ----- 0.107 1.623 -0.361 -0.864 ----- RESID 44 (S): 1.026 0.017 -0.864 -0.010 0.087 0.846 RESID 45 (E): -4.731 0.090 0.957 0.325 -0.438 -0.202 RESID 46 (A): -0.361 -0.057 -0.069 0.336 0.248 -0.011 RESID 47 (E): -0.605 0.007 1.135 0.137 0.453 -0.238 RESID 48 (V): -0.198 -0.170 -0.553 0.442 -0.225 -0.449 RESID 49 (N): 0.578 0.013 0.030 0.297 0.238 -0.153 RESID 50 (D): -0.458 0.077 0.658 0.250 -0.731 0.718 RESID 51 (L): 2.180 -0.105 -0.263 0.871 -0.267 -0.353 RESID 52 (M): 0.315 -0.129 -0.381 0.508 -1.044 -0.087 RESID 53 (N): -3.246 0.119 0.801 -0.751 -0.160 0.294 RESID 54 (E): 0.286 0.171 -0.874 -0.805 0.654 -0.475 RESID 55 (I): 0.990 0.090 -0.044 -0.789 1.840 0.276 RESID 56 (D): -1.550 -0.184 -0.304 -0.581 -0.015 0.644 RESID 57 (V): 2.842 0.043 0.800 0.078 0.638 -0.383 RESID 58 (D): -1.387 -0.058 0.860 0.010 -1.256 0.207 RESID 59 (G): -0.734 ----- -0.460 1.907 ----- -0.775 RESID 60 (N): 0.288 0.128 1.666 0.366 -1.089 -0.546 RESID 61 (H): 6.960 -0.472 -0.682 -0.224 0.747 1.433 RESID 62 (Q): -3.588 -0.483 -0.021 -0.833 -0.625 -0.675 RESID 63 (I): -1.480 0.693 0.940 1.548 1.756 0.594 RESID 64 (E): 1.262 0.245 0.595 2.722 -1.030 0.918 RESID 65 (F): 1.256 -0.710 0.298 0.913 -1.453 0.450 RESID 66 (S): -1.621 -0.579 1.058 -0.240 -1.994 0.512 RESID 67 (E): -0.607 0.116 -0.458 -1.337 -0.266 -1.428 RESID 68 (F): 3.246 -0.247 -1.353 0.198 1.005 -0.565 RESID 69 (L): 0.124 -0.161 0.884 -0.727 -0.056 1.132 RESID 70 (A): 0.047 -0.135 -0.319 0.438 -0.844 -0.054 RESID 71 (L): -0.047 0.129 -0.875 0.193 0.388 -0.733 RESID 72 (M): -1.910 0.148 ----- -2.294 -1.169 0.232 RESID 73 (S): ----- -0.278 -1.158 1.216 -0.915 -0.098 RESID 74 (R): 0.576 0.207 -0.087 -1.476 0.214 -0.210 RESID 75 (Q): 3.064 ----- ----- ----- 2.223 -0.027 RESID 77 (K): ----- 0.186 0.579 -0.334 0.265 ----- RESID 78 (S): -3.214 0.043 0.265 -0.885 0.587 -0.156 RESID 79 (N): -0.537 0.188 0.843 -0.556 2.259 -0.283 RESID 80 (D): 0.928 0.017 0.520 1.051 -0.951 0.525 RESID 81 (S): 0.665 -0.083 0.427 -0.287 0.194 -0.205 RESID 82 (E): 0.210 -0.024 -0.768 -0.493 -0.001 0.225 RESID 83 (Q): 1.346 0.038 -1.318 -1.294 1.458 -0.219 RESID 84 (E): 0.683 0.023 0.824 -1.963 0.923 -0.093 RESID 85 (L): 3.409 -0.163 ----- 2.203 1.877 1.047 RESID 86 (L): 0.257 -0.197 ----- -0.843 -1.679 -0.121 RESID 87 (E): 1.725 -0.116 ----- 0.249 1.060 -0.546 RESID 88 (A): -1.862 -0.148 0.577 0.579 -0.012 0.645 RESID 89 (F): -4.864 -0.094 1.248 2.296 -1.666 0.051 RESID 90 (K): -1.813 -0.144 1.877 2.224 -0.342 0.193 RESID 91 (V): -1.870 0.159 -1.817 -1.485 -0.554 -0.557 RESID 92 (F): -0.751 0.222 ----- 0.795 1.556 0.173 RESID 93 (D): -3.182 0.253 0.434 -2.702 -1.450 -0.888 RESID 94 (K): 1.091 -0.155 0.580 1.135 -0.116 -0.255 RESID 95 (N): -3.596 0.072 1.070 -0.694 -0.177 0.499 RESID 96 (G): 0.879 ----- 0.402 0.898 ----- 0.024 RESID 97 (D): -1.836 -0.073 -0.458 -0.175 -1.282 -0.287 RESID 98 (G): 5.069 ----- -1.584 -0.023 ----- 2.051 RESID 99 (L): -0.918 0.036 1.306 -0.379 -0.507 0.084 RESID 100 (I): 9.724 -0.193 0.323 0.915 -2.348 1.312 RESID 101 (S): 3.259 -0.153 -0.592 -0.740 0.087 0.772 RESID 102 (A): -0.486 -0.892 0.069 0.112 -0.389 -0.137 RESID 103 (A): -2.406 -0.109 1.294 0.331 0.175 -0.204 RESID 104 (E): 2.527 -0.110 0.135 1.329 -0.682 -0.310 RESID 105 (L): -3.291 0.162 -0.062 0.652 0.991 -0.341 RESID 106 (K): -0.242 -0.345 0.730 1.402 0.153 0.279 RESID 107 (H): 0.595 -0.262 0.670 1.617 0.318 0.582 RESID 108 (V): -3.668 -0.040 1.136 0.060 0.910 0.637 RESID 109 (L): 1.498 0.045 1.590 0.716 0.630 0.551 RESID 110 (T): -0.070 -0.085 1.587 1.547 0.171 0.397 RESID 111 (S): -0.471 0.053 -0.333 -1.151 -0.581 -0.068 RESID 112 (I): 3.790 0.250 1.308 0.834 3.419 -0.129 RESID 113 (G): 1.956 ----- -0.674 0.728 ----- 0.391 RESID 114 (E): -2.952 -0.052 -0.648 -0.583 0.208 -0.425 RESID 115 (K): 0.877 0.194 1.687 -0.967 0.355 -0.034 RESID 116 (L): 4.552 -0.384 2.781 -0.172 -1.607 0.129 RESID 117 (T): -2.016 -0.245 1.560 1.137 -1.097 -0.003 RESID 118 (D): 2.281 -0.282 -0.146 -0.070 -0.988 -0.147 RESID 119 (A): 2.356 -0.146 -0.399 0.185 0.556 0.295 RESID 120 (E): -0.825 0.069 -0.345 -2.036 0.634 -0.427 RESID 121 (L): 3.709 -0.339 -1.317 -0.710 0.025 0.775 RESID 122 (E): 1.334 0.220 -0.590 -2.192 0.734 0.095 RESID 123 (H): 1.569 ----- ----- -1.308 ----- 0.720 DATA CS_STAT_INFO N RMS: 2.582 ppm Count: 116 Average Difference: -0.182 +/- 2.587 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 125 Average Difference: 0.018 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.926 ppm Count: 112 Average Difference: -0.295 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 120 Average Difference: -0.115 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 1.025 ppm Count: 114 Average Difference: 0.025 +/- 1.029 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 117 Average Difference: -0.106 +/- 0.581 ppm