For BMRB entry 18166: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 109.642 0.344 RESID 2 (G): CA 44.810 44.810 44.622 0.188 RESID 2 (G): H 8.520 8.520 8.191 0.329 RESID 3 (H): N 117.442 117.442 123.610 -6.168 RESID 3 (H): HA 4.620 4.620 4.225 0.395 RESID 3 (H): CB 28.428 28.428 29.452 -1.024 RESID 3 (H): H 8.406 8.406 8.534 -0.128 RESID 4 (H): N 118.932 118.932 123.504 -4.572 RESID 4 (H): HA 4.628 4.628 4.490 0.138 RESID 4 (H): CA 54.907 54.907 56.841 -1.934 RESID 4 (H): CB 28.198 28.198 30.248 -2.050 RESID 4 (H): H 8.552 8.552 8.607 -0.055 RESID 5 (H): N 119.580 119.580 118.674 0.906 RESID 5 (H): HA 4.648 4.648 4.691 -0.043 RESID 5 (H): CA 55.133 55.133 54.957 0.176 RESID 5 (H): CB 28.761 28.761 31.390 -2.628 RESID 5 (H): H 8.615 8.615 8.157 0.458 RESID 6 (H): N 121.369 121.369 119.467 1.902 RESID 6 (H): HA 4.648 4.648 4.441 0.207 RESID 6 (H): CA 54.949 54.949 55.133 -0.184 RESID 6 (H): CB 29.100 29.100 31.147 -2.047 RESID 6 (H): H 8.732 8.732 8.605 0.127 RESID 7 (H): N 120.276 120.276 117.248 3.028 RESID 7 (H): HA 4.642 4.642 4.483 0.159 RESID 7 (H): CA 55.147 55.147 58.012 -2.865 RESID 7 (H): CB 28.825 28.825 29.951 -1.126 RESID 7 (H): H 8.708 8.708 8.527 0.181 RESID 8 (H): N 120.007 120.007 116.237 3.770 RESID 8 (H): HA 4.696 4.696 4.874 -0.178 RESID 8 (H): CA 54.861 54.861 55.139 -0.278 RESID 8 (H): CB 28.696 28.696 29.887 -1.192 RESID 8 (H): H 8.708 8.708 8.359 0.349 RESID 9 (S): N 117.977 117.977 115.967 2.010 RESID 9 (S): HA 4.404 4.404 4.719 -0.315 RESID 9 (S): CA 57.718 57.718 57.889 -0.171 RESID 9 (S): CB 63.246 63.246 64.327 -1.081 RESID 9 (S): H 8.535 8.535 7.640 0.895 RESID 10 (H): N 120.441 120.441 126.484 -6.043 RESID 10 (H): HA 4.695 4.695 4.673 0.022 RESID 10 (H): H 8.744 8.744 8.901 -0.157 RESID 11 (M): N 122.004 122.004 122.235 -0.231 RESID 11 (M): HA 4.427 4.427 4.253 0.174 RESID 11 (M): CA 54.665 54.665 56.075 -1.410 RESID 11 (M): CB 32.913 32.913 32.338 0.575 RESID 11 (M): H 8.443 8.443 8.580 -0.137 RESID 12 (N): N 121.852 121.852 118.579 3.273 RESID 12 (N): HA 4.937 4.937 4.908 0.029 RESID 12 (N): CA 51.380 51.380 51.897 -0.517 RESID 12 (N): CB 38.313 38.313 39.306 -0.993 RESID 12 (N): H 8.631 8.631 8.030 0.601 RESID 13 (P): HA 4.360 4.360 4.377 -0.017 RESID 13 (P): CA 63.149 63.149 64.377 -1.228 RESID 13 (P): CB 31.752 31.752 32.346 -0.594 RESID 14 (D): N 119.643 119.643 117.284 2.359 RESID 14 (D): HA 4.543 4.543 4.767 -0.224 RESID 14 (D): CA 54.028 54.028 53.616 0.412 RESID 14 (D): CB 39.762 39.762 41.489 -1.727 RESID 14 (D): H 8.344 8.344 7.815 0.529 RESID 15 (L): N 123.333 123.333 126.208 -2.875 RESID 15 (L): HA 4.149 4.149 4.112 0.037 RESID 15 (L): CA 56.443 56.443 57.456 -1.013 RESID 15 (L): CB 41.376 41.376 41.846 -0.470 RESID 15 (L): H 8.119 8.119 8.759 -0.640 RESID 16 (A): N 121.879 121.879 120.770 1.109 RESID 16 (A): HA 4.114 4.114 4.090 0.024 RESID 16 (A): CA 53.370 53.370 54.630 -1.260 RESID 16 (A): CB 18.048 18.048 18.770 -0.722 RESID 16 (A): H 8.212 8.212 8.044 0.168 RESID 17 (L): N 118.990 118.990 114.526 4.464 RESID 17 (L): HA 4.139 4.139 4.442 -0.303 RESID 17 (L): CA 56.109 56.109 57.206 -1.097 RESID 17 (L): CB 41.376 41.376 42.037 -0.661 RESID 17 (L): H 7.719 7.719 7.654 0.065 RESID 18 (M): N 118.534 118.534 118.945 -0.411 RESID 18 (M): HA 4.274 4.274 4.405 -0.131 RESID 18 (M): CA 56.497 56.497 56.880 -0.383 RESID 18 (M): CB 31.787 31.787 31.532 0.255 RESID 18 (M): H 7.996 7.996 7.465 0.531 RESID 19 (V): N 119.243 119.243 119.919 -0.676 RESID 19 (V): HA 3.833 3.833 3.742 0.091 RESID 19 (V): CA 63.734 63.734 65.707 -1.973 RESID 19 (V): CB 31.656 31.656 31.435 0.221 RESID 19 (V): H 7.915 7.915 8.342 -0.427 RESID 20 (K): N 123.321 123.321 118.138 5.183 RESID 20 (K): HA 3.977 3.977 4.194 -0.217 RESID 20 (K): CA 58.343 58.343 59.344 -1.001 RESID 20 (K): CB 31.996 31.996 31.849 0.147 RESID 20 (K): H 8.139 8.139 7.670 0.469 RESID 21 (N): N 118.732 118.732 119.502 -0.770 RESID 21 (N): HA 4.578 4.578 4.493 0.085 RESID 21 (N): CA 54.240 54.240 56.078 -1.838 RESID 21 (N): CB 37.739 37.739 38.254 -0.515 RESID 21 (N): H 8.349 8.349 7.757 0.592 RESID 22 (K): N 121.941 121.941 119.294 2.647 RESID 22 (K): HA 4.024 4.024 4.437 -0.413 RESID 22 (K): CA 58.310 58.310 58.645 -0.335 RESID 22 (K): CB 31.519 31.519 31.780 -0.261 RESID 22 (K): H 8.185 8.185 7.792 0.393 RESID 23 (G): N 107.792 107.792 108.865 -1.073 RESID 23 (G): CA 47.766 47.766 46.980 0.786 RESID 23 (G): H 8.336 8.336 8.028 0.308 RESID 24 (N): N 120.049 120.049 120.840 -0.791 RESID 24 (N): HA 4.584 4.584 4.695 -0.111 RESID 24 (N): CA 55.201 55.201 56.056 -0.855 RESID 24 (N): CB 37.570 37.570 38.987 -1.417 RESID 24 (N): H 8.337 8.337 8.229 0.108 RESID 25 (E): N 121.510 121.510 121.258 0.252 RESID 25 (E): HA 4.047 4.047 4.131 -0.084 RESID 25 (E): CA 58.976 58.976 59.317 -0.341 RESID 25 (E): CB 29.103 29.103 29.348 -0.245 RESID 25 (E): H 8.366 8.366 8.040 0.326 RESID 26 (C): N 116.512 116.512 118.639 -2.127 RESID 26 (C): HA 4.102 4.102 4.055 0.047 RESID 26 (C): CA 63.004 63.004 63.086 -0.082 RESID 26 (C): CB 26.256 26.256 26.646 -0.390 RESID 26 (C): H 8.092 8.092 7.879 0.213 RESID 27 (F): N 122.066 122.066 121.846 0.220 RESID 27 (F): HA 3.752 3.752 4.410 -0.658 RESID 27 (F): CA 61.480 61.480 61.315 0.165 RESID 27 (F): CB 39.902 39.902 38.947 0.955 RESID 27 (F): H 8.756 8.756 7.899 0.857 RESID 28 (Q): N 119.430 119.430 119.470 -0.040 RESID 28 (Q): HA 4.016 4.016 4.150 -0.134 RESID 28 (Q): CA 58.125 58.125 58.078 0.047 RESID 28 (Q): CB 28.210 28.210 28.351 -0.141 RESID 28 (Q): H 8.574 8.574 7.998 0.576 RESID 29 (K): N 116.011 116.011 117.428 -1.417 RESID 29 (K): HA 4.244 4.244 4.224 0.020 RESID 29 (K): CA 56.098 56.098 55.700 0.398 RESID 29 (K): CB 32.536 32.536 32.294 0.242 RESID 29 (K): H 7.410 7.410 7.487 -0.077 RESID 30 (G): N 107.636 107.636 108.810 -1.174 RESID 30 (G): CA 44.583 44.583 44.835 -0.252 RESID 30 (G): H 7.566 7.566 7.705 -0.139 RESID 31 (D): N 120.587 120.587 118.913 1.674 RESID 31 (D): HA 4.668 4.668 4.955 -0.287 RESID 31 (D): CA 51.041 51.041 52.337 -1.296 RESID 31 (D): CB 38.718 38.718 43.530 -4.812 RESID 31 (D): H 7.826 7.826 7.559 0.267 RESID 32 (Y): N 120.190 120.190 122.329 -2.139 RESID 32 (Y): HA 3.772 3.772 4.840 -1.068 RESID 32 (Y): CA 62.254 62.254 60.710 1.544 RESID 32 (Y): H 7.313 7.313 8.656 -1.343 RESID 33 (P): HA 4.220 4.220 4.448 -0.228 RESID 33 (P): CA 66.355 66.355 65.599 0.756 RESID 33 (P): CB 31.287 31.287 31.783 -0.496 RESID 34 (Q): N 115.797 115.797 117.207 -1.410 RESID 34 (Q): HA 3.925 3.925 3.998 -0.073 RESID 34 (Q): CA 58.164 58.164 58.490 -0.326 RESID 34 (Q): CB 28.378 28.378 27.773 0.605 RESID 34 (Q): H 7.278 7.278 8.131 -0.853 RESID 35 (A): N 121.852 121.852 121.130 0.722 RESID 35 (A): HA 4.072 4.072 4.055 0.017 RESID 35 (A): CA 55.597 55.597 54.877 0.720 RESID 35 (A): CB 18.545 18.545 18.299 0.246 RESID 35 (A): H 8.376 8.376 8.086 0.290 RESID 36 (M): N 116.867 116.867 116.784 0.083 RESID 36 (M): HA 3.887 3.887 4.247 -0.360 RESID 36 (M): CA 59.400 59.400 59.145 0.255 RESID 36 (M): CB 30.626 30.626 32.648 -2.022 RESID 36 (M): H 8.538 8.538 7.682 0.856 RESID 37 (K): N 122.037 122.037 118.800 3.237 RESID 37 (K): HA 3.912 3.912 4.047 -0.135 RESID 37 (K): CA 59.225 59.225 59.122 0.103 RESID 37 (K): CB 32.196 32.196 32.074 0.122 RESID 37 (K): H 7.599 7.599 7.541 0.058 RESID 38 (H): N 117.718 117.718 119.230 -1.512 RESID 38 (H): HA 4.635 4.635 4.653 -0.018 RESID 38 (H): CA 58.000 58.000 58.709 -0.709 RESID 38 (H): CB 28.000 28.000 29.575 -1.575 RESID 38 (H): H 7.908 7.908 7.931 -0.023 RESID 39 (Y): N 118.987 118.987 119.546 -0.559 RESID 39 (Y): HA 4.465 4.465 4.358 0.107 RESID 39 (Y): CA 60.253 60.253 60.308 -0.055 RESID 39 (Y): CB 36.791 36.791 37.540 -0.749 RESID 39 (Y): H 9.156 9.156 7.964 1.192 RESID 40 (T): N 117.147 117.147 115.934 1.213 RESID 40 (T): HA 3.872 3.872 3.945 -0.072 RESID 40 (T): CA 67.449 67.449 66.770 0.679 RESID 40 (T): CB 68.728 68.728 68.547 0.181 RESID 40 (T): H 8.476 8.476 8.057 0.419 RESID 41 (E): N 122.067 122.067 120.563 1.504 RESID 41 (E): HA 3.979 3.979 4.160 -0.181 RESID 41 (E): CA 58.745 58.745 58.860 -0.115 RESID 41 (E): CB 28.723 28.723 28.874 -0.151 RESID 41 (E): H 7.762 7.762 8.200 -0.438 RESID 42 (A): N 122.040 122.040 122.216 -0.176 RESID 42 (A): HA 3.969 3.969 4.122 -0.153 RESID 42 (A): CA 55.169 55.169 54.622 0.547 RESID 42 (A): CB 18.370 18.370 18.521 -0.151 RESID 42 (A): H 8.191 8.191 7.456 0.735 RESID 43 (I): N 122.662 122.662 118.128 4.534 RESID 43 (I): HA 3.316 3.316 4.009 -0.693 RESID 43 (I): CA 64.598 64.598 63.436 1.162 RESID 43 (I): CB 38.487 38.487 37.837 0.650 RESID 43 (I): H 8.427 8.427 7.840 0.587 RESID 44 (K): N 117.349 117.349 118.220 -0.871 RESID 44 (K): HA 3.941 3.941 4.112 -0.171 RESID 44 (K): CA 58.701 58.701 57.787 0.914 RESID 44 (K): CB 31.991 31.991 31.962 0.029 RESID 44 (K): H 7.473 7.473 7.514 -0.041 RESID 45 (R): N 114.723 114.723 115.703 -0.980 RESID 45 (R): HA 4.173 4.173 4.398 -0.225 RESID 45 (R): CA 57.406 57.406 56.684 0.722 RESID 45 (R): CB 30.337 30.337 31.212 -0.875 RESID 45 (R): H 7.150 7.150 7.363 -0.213 RESID 46 (N): N 115.919 115.919 116.623 -0.704 RESID 46 (N): HA 5.073 5.073 5.143 -0.070 RESID 46 (N): CA 51.157 51.157 51.494 -0.337 RESID 46 (N): CB 38.631 38.631 39.723 -1.092 RESID 46 (N): H 7.885 7.885 8.003 -0.118 RESID 47 (P): HA 4.732 4.732 4.503 0.229 RESID 47 (P): CA 64.205 64.205 64.691 -0.486 RESID 47 (P): CB 31.954 31.954 32.134 -0.180 RESID 48 (K): N 118.494 118.494 115.928 2.566 RESID 48 (K): HA 4.635 4.635 4.282 0.353 RESID 48 (K): CA 55.000 55.000 56.272 -1.272 RESID 48 (K): CB 31.427 31.427 31.643 -0.216 RESID 48 (K): H 8.154 8.154 8.205 -0.051 RESID 49 (D): N 119.387 119.387 121.418 -2.031 RESID 49 (D): HA 4.690 4.690 4.585 0.105 RESID 49 (D): CA 52.878 52.878 54.643 -1.765 RESID 49 (D): CB 40.026 40.026 40.785 -0.759 RESID 49 (D): H 7.317 7.317 7.318 -0.001 RESID 50 (A): N 128.206 128.206 129.523 -1.317 RESID 50 (A): HA 4.041 4.041 4.203 -0.162 RESID 50 (A): CA 55.564 55.564 54.956 0.608 RESID 50 (A): CB 20.090 20.090 19.216 0.874 RESID 50 (A): H 8.466 8.466 8.402 0.064 RESID 51 (K): N 113.628 113.628 117.602 -3.974 RESID 51 (K): HA 3.877 3.877 4.264 -0.387 RESID 51 (K): CA 59.314 59.314 58.289 1.025 RESID 51 (K): CB 31.320 31.320 31.372 -0.052 RESID 51 (K): H 7.985 7.985 7.676 0.309 RESID 52 (L): N 117.207 117.207 120.341 -3.134 RESID 52 (L): HA 3.672 3.672 3.962 -0.290 RESID 52 (L): CA 57.278 57.278 57.557 -0.279 RESID 52 (L): CB 42.092 42.092 41.106 0.986 RESID 52 (L): H 7.323 7.323 7.675 -0.352 RESID 53 (Y): N 116.167 116.167 117.585 -1.418 RESID 53 (Y): HA 3.878 3.878 4.123 -0.245 RESID 53 (Y): CA 61.573 61.573 61.089 0.484 RESID 53 (Y): CB 38.147 38.147 37.719 0.428 RESID 53 (Y): H 6.955 6.955 7.676 -0.721 RESID 54 (S): N 112.799 112.799 114.195 -1.396 RESID 54 (S): HA 3.976 3.976 4.166 -0.190 RESID 54 (S): CA 61.200 61.200 61.767 -0.567 RESID 54 (S): CB 62.184 62.184 62.378 -0.194 RESID 54 (S): H 7.661 7.661 7.841 -0.180 RESID 55 (N): N 119.126 119.126 120.084 -0.958 RESID 55 (N): HA 4.099 4.099 4.211 -0.112 RESID 55 (N): CA 55.241 55.241 55.626 -0.385 RESID 55 (N): CB 36.277 36.277 37.642 -1.365 RESID 55 (N): H 7.729 7.729 7.444 0.285 RESID 56 (R): N 122.589 122.589 120.244 2.345 RESID 56 (R): HA 4.133 4.133 3.760 0.373 RESID 56 (R): CA 61.560 61.560 59.470 2.090 RESID 56 (R): CB 29.069 29.069 29.839 -0.770 RESID 56 (R): H 8.329 8.329 7.367 0.962 RESID 57 (A): N 122.569 122.569 120.836 1.733 RESID 57 (A): HA 4.260 4.260 4.234 0.026 RESID 57 (A): CA 56.075 56.075 54.988 1.087 RESID 57 (A): CB 19.889 19.889 18.427 1.462 RESID 57 (A): H 8.857 8.857 7.778 1.079 RESID 58 (A): N 120.015 120.015 119.416 0.599 RESID 58 (A): HA 4.083 4.083 4.158 -0.075 RESID 58 (A): CA 55.050 55.050 54.776 0.274 RESID 58 (A): CB 17.824 17.824 18.259 -0.435 RESID 58 (A): H 7.574 7.574 7.880 -0.306 RESID 59 (C): N 117.074 117.074 117.061 0.013 RESID 59 (C): HA 4.062 4.062 4.447 -0.385 RESID 59 (C): CA 63.245 63.245 62.198 1.047 RESID 59 (C): CB 26.827 26.827 27.101 -0.274 RESID 59 (C): H 7.523 7.523 7.365 0.158 RESID 60 (Y): N 118.554 118.554 119.697 -1.143 RESID 60 (Y): HA 4.287 4.287 4.197 0.090 RESID 60 (Y): CA 60.904 60.904 59.983 0.921 RESID 60 (Y): CB 38.277 38.277 37.002 1.275 RESID 60 (Y): H 8.684 8.684 8.063 0.621 RESID 61 (T): N 116.951 116.951 112.558 4.393 RESID 61 (T): HA 4.264 4.264 2.693 1.571 RESID 61 (T): CA 67.645 67.645 65.701 1.944 RESID 61 (T): CB 67.784 67.784 68.280 -0.496 RESID 61 (T): H 8.572 8.572 7.679 0.893 RESID 62 (K): N 122.578 122.578 121.167 1.411 RESID 62 (K): HA 3.924 3.924 4.121 -0.197 RESID 62 (K): CA 57.206 57.206 58.298 -1.093 RESID 62 (K): CB 30.794 30.794 31.859 -1.065 RESID 62 (K): H 7.410 7.410 7.670 -0.260 RESID 63 (L): N 117.404 117.404 117.931 -0.527 RESID 63 (L): HA 4.216 4.216 4.331 -0.115 RESID 63 (L): CA 54.045 54.045 54.731 -0.686 RESID 63 (L): CB 41.643 41.643 42.402 -0.759 RESID 63 (L): H 7.397 7.397 7.410 -0.013 RESID 64 (L): N 113.668 113.668 115.225 -1.557 RESID 64 (L): HA 2.970 2.970 4.097 -1.127 RESID 64 (L): CA 54.818 54.818 56.122 -1.304 RESID 64 (L): CB 37.251 37.251 38.731 -1.480 RESID 64 (L): H 7.457 7.457 7.624 -0.167 RESID 65 (E): N 120.636 120.636 118.328 2.308 RESID 65 (E): HA 4.403 4.403 4.507 -0.104 RESID 65 (E): CA 53.230 53.230 55.286 -2.056 RESID 65 (E): CB 27.090 27.090 29.566 -2.476 RESID 65 (E): H 8.085 8.085 8.052 0.033 RESID 66 (F): N 118.292 118.292 119.427 -1.135 RESID 66 (F): HA 4.026 4.026 4.125 -0.099 RESID 66 (F): CA 60.989 60.989 62.433 -1.444 RESID 66 (F): CB 38.283 38.283 38.752 -0.469 RESID 66 (F): H 6.812 6.812 8.472 -1.660 RESID 67 (Q): N 117.166 117.166 117.605 -0.439 RESID 67 (Q): HA 3.983 3.983 4.023 -0.040 RESID 67 (Q): CA 58.678 58.678 58.877 -0.199 RESID 67 (Q): CB 26.844 26.844 27.910 -1.066 RESID 67 (Q): H 8.589 8.589 8.572 0.017 RESID 68 (L): N 119.871 119.871 119.368 0.503 RESID 68 (L): HA 3.766 3.766 4.001 -0.235 RESID 68 (L): CA 57.475 57.475 57.007 0.468 RESID 68 (L): CB 38.020 38.020 40.790 -2.770 RESID 68 (L): H 7.422 7.422 7.920 -0.498 RESID 69 (A): N 121.380 121.380 121.882 -0.502 RESID 69 (A): HA 4.133 4.133 4.242 -0.109 RESID 69 (A): CA 55.828 55.828 55.036 0.792 RESID 69 (A): CB 18.507 18.507 18.607 -0.100 RESID 69 (A): H 7.871 7.871 7.648 0.223 RESID 70 (L): N 118.569 118.569 118.478 0.091 RESID 70 (L): HA 3.814 3.814 3.997 -0.183 RESID 70 (L): CA 58.579 58.579 57.627 0.952 RESID 70 (L): CB 40.926 40.926 41.903 -0.977 RESID 70 (L): H 8.519 8.519 8.149 0.370 RESID 71 (K): N 119.700 119.700 118.676 1.024 RESID 71 (K): HA 3.977 3.977 3.940 0.037 RESID 71 (K): CA 59.195 59.195 59.437 -0.242 RESID 71 (K): H 7.619 7.619 7.787 -0.168 RESID 72 (D): N 121.506 121.506 120.461 1.045 RESID 72 (D): HA 4.614 4.614 4.391 0.223 RESID 72 (D): CA 57.293 57.293 57.676 -0.383 RESID 72 (D): CB 39.982 39.982 40.546 -0.564 RESID 72 (D): H 7.460 7.460 8.562 -1.102 RESID 73 (C): N 118.302 118.302 118.519 -0.217 RESID 73 (C): HA 3.834 3.834 4.100 -0.266 RESID 73 (C): CA 64.687 64.687 61.198 3.489 RESID 73 (C): CB 26.546 26.546 26.792 -0.246 RESID 73 (C): H 8.366 8.366 7.534 0.832 RESID 74 (E): N 117.660 117.660 119.534 -1.874 RESID 74 (E): HA 3.901 3.901 4.022 -0.121 RESID 74 (E): CA 58.213 58.213 59.064 -0.851 RESID 74 (E): CB 28.016 28.016 29.145 -1.129 RESID 74 (E): H 8.244 8.244 8.043 0.201 RESID 75 (E): N 119.807 119.807 116.287 3.520 RESID 75 (E): HA 3.893 3.893 4.212 -0.319 RESID 75 (E): CA 58.149 58.149 57.881 0.268 RESID 75 (E): CB 26.674 26.674 29.968 -3.294 RESID 75 (E): H 7.394 7.394 7.677 -0.283 RESID 76 (C): N 118.342 118.342 119.705 -1.363 RESID 76 (C): HA 3.841 3.841 3.762 0.079 RESID 76 (C): CA 64.303 64.303 62.464 1.839 RESID 76 (C): CB 26.371 26.371 26.267 0.104 RESID 76 (C): H 7.852 7.852 7.530 0.322 RESID 77 (I): N 117.728 117.728 118.170 -0.442 RESID 77 (I): HA 3.480 3.480 4.211 -0.731 RESID 77 (I): CA 64.209 64.209 63.879 0.330 RESID 77 (I): CB 38.549 38.549 37.925 0.624 RESID 77 (I): H 7.897 7.897 7.458 0.439 RESID 78 (Q): N 117.037 117.037 116.919 0.118 RESID 78 (Q): HA 3.905 3.905 4.185 -0.280 RESID 78 (Q): CA 58.214 58.214 57.101 1.113 RESID 78 (Q): CB 28.350 28.350 29.221 -0.871 RESID 78 (Q): H 7.655 7.655 7.638 0.017 RESID 79 (L): N 118.180 118.180 119.355 -1.175 RESID 79 (L): HA 4.095 4.095 4.180 -0.085 RESID 79 (L): CA 56.515 56.515 56.739 -0.224 RESID 79 (L): CB 44.044 44.044 42.838 1.206 RESID 79 (L): H 8.021 8.021 7.529 0.492 RESID 80 (E): N 117.250 117.250 116.137 1.113 RESID 80 (E): HA 4.836 4.836 4.785 0.051 RESID 80 (E): CA 53.542 53.542 53.672 -0.130 RESID 80 (E): CB 30.779 30.779 31.678 -0.899 RESID 80 (E): H 8.403 8.403 7.942 0.461 RESID 81 (P): HA 4.866 4.866 4.689 0.177 RESID 81 (P): CA 64.745 64.745 64.637 0.108 RESID 81 (P): CB 31.752 31.752 32.179 -0.427 RESID 82 (T): N 107.443 107.443 110.570 -3.127 RESID 82 (T): HA 4.607 4.607 4.295 0.312 RESID 82 (T): CA 61.139 61.139 61.134 0.005 RESID 82 (T): CB 68.785 68.785 68.024 0.761 RESID 82 (T): H 8.129 8.129 8.162 -0.033 RESID 83 (F): N 123.490 123.490 121.060 2.430 RESID 83 (F): HA 5.130 5.130 4.704 0.426 RESID 83 (F): CA 55.712 55.712 56.203 -0.491 RESID 83 (F): CB 38.263 38.263 37.636 0.627 RESID 83 (F): H 8.022 8.022 7.856 0.166 RESID 84 (I): N 131.837 131.837 124.644 7.193 RESID 84 (I): HA 3.950 3.950 3.647 0.303 RESID 84 (I): CA 64.230 64.230 64.061 0.169 RESID 84 (I): CB 37.969 37.969 37.973 -0.004 RESID 84 (I): H 8.955 8.955 7.952 1.003 RESID 85 (K): N 115.465 115.465 119.088 -3.623 RESID 85 (K): HA 4.458 4.458 4.273 0.185 RESID 85 (K): CA 56.336 56.336 58.148 -1.812 RESID 85 (K): CB 31.481 31.481 31.292 0.189 RESID 85 (K): H 6.000 6.000 8.366 -2.366 RESID 86 (G): N 103.958 103.958 107.870 -3.912 RESID 86 (G): CA 48.161 48.161 47.260 0.901 RESID 86 (G): H 6.966 6.966 8.587 -1.621 RESID 87 (Y): N 115.851 115.851 121.145 -5.294 RESID 87 (Y): HA 3.940 3.940 4.173 -0.233 RESID 87 (Y): CA 60.197 60.197 60.824 -0.627 RESID 87 (Y): CB 38.233 38.233 37.642 0.591 RESID 87 (Y): H 6.814 6.814 7.526 -0.712 RESID 88 (T): N 109.840 109.840 114.722 -4.882 RESID 88 (T): HA 4.328 4.328 4.087 0.241 RESID 88 (T): CA 66.353 66.353 66.543 -0.191 RESID 88 (T): CB 66.371 66.371 68.411 -2.040 RESID 88 (T): H 8.318 8.318 7.639 0.679 RESID 89 (R): N 121.855 121.855 119.569 2.286 RESID 89 (R): HA 4.077 4.077 4.335 -0.258 RESID 89 (R): CA 59.029 59.029 56.931 2.098 RESID 89 (R): CB 29.273 29.273 29.277 -0.004 RESID 89 (R): H 8.320 8.320 7.805 0.515 RESID 90 (K): N 124.436 124.436 121.345 3.091 RESID 90 (K): HA 3.929 3.929 4.104 -0.175 RESID 90 (K): CA 59.862 59.862 58.827 1.035 RESID 90 (K): H 7.379 7.379 8.168 -0.789 RESID 91 (A): N 121.179 121.179 120.558 0.621 RESID 91 (A): HA 3.492 3.492 3.906 -0.414 RESID 91 (A): CA 55.053 55.053 54.856 0.197 RESID 91 (A): CB 15.445 15.445 17.620 -2.175 RESID 91 (A): H 8.460 8.460 7.844 0.616 RESID 92 (A): N 118.165 118.165 120.744 -2.579 RESID 92 (A): HA 4.124 4.124 4.278 -0.154 RESID 92 (A): CA 54.867 54.867 54.733 0.134 RESID 92 (A): CB 18.020 18.020 18.606 -0.586 RESID 92 (A): H 7.871 7.871 7.687 0.184 RESID 93 (A): N 123.065 123.065 121.623 1.442 RESID 93 (A): HA 3.990 3.990 4.432 -0.442 RESID 93 (A): CA 55.337 55.337 54.684 0.654 RESID 93 (A): CB 16.621 16.621 18.579 -1.958 RESID 93 (A): H 7.649 7.649 7.691 -0.042 RESID 94 (L): N 117.762 117.762 120.052 -2.290 RESID 94 (L): HA 4.116 4.116 3.854 0.262 RESID 94 (L): CA 57.650 57.650 57.610 0.040 RESID 94 (L): CB 41.802 41.802 41.383 0.419 RESID 94 (L): H 7.847 7.847 8.190 -0.343 RESID 95 (E): N 121.139 121.139 118.890 2.249 RESID 95 (E): HA 3.355 3.355 3.977 -0.622 RESID 95 (E): CA 59.128 59.128 59.527 -0.399 RESID 95 (E): CB 29.393 29.393 29.815 -0.422 RESID 95 (E): H 8.971 8.971 8.330 0.641 RESID 96 (A): N 124.630 124.630 118.945 5.685 RESID 96 (A): HA 3.951 3.951 4.067 -0.116 RESID 96 (A): CA 54.572 54.572 53.707 0.865 RESID 96 (A): CB 17.359 17.359 18.430 -1.071 RESID 96 (A): H 7.890 7.890 7.557 0.333 RESID 97 (M): N 115.484 115.484 116.760 -1.276 RESID 97 (M): HA 3.714 3.714 4.398 -0.684 RESID 97 (M): CA 56.071 56.071 53.875 2.196 RESID 97 (M): CB 33.654 33.654 32.082 1.572 RESID 97 (M): H 7.155 7.155 7.446 -0.291 RESID 98 (K): N 112.882 112.882 114.533 -1.651 RESID 98 (K): HA 2.730 2.730 3.295 -0.565 RESID 98 (K): CA 56.752 56.752 57.273 -0.521 RESID 98 (K): CB 28.120 28.120 29.047 -0.927 RESID 98 (K): H 7.597 7.597 7.510 0.087 RESID 99 (D): N 120.642 120.642 120.751 -0.109 RESID 99 (D): HA 4.837 4.837 4.713 0.124 RESID 99 (D): CA 50.762 50.762 53.632 -2.870 RESID 99 (D): CB 37.679 37.679 39.279 -1.600 RESID 99 (D): H 7.888 7.888 8.047 -0.159 RESID 100 (Y): N 117.948 117.948 119.400 -1.452 RESID 100 (Y): HA 3.945 3.945 4.129 -0.184 RESID 100 (Y): CA 61.934 61.934 60.864 1.070 RESID 100 (Y): CB 37.639 37.639 37.201 0.438 RESID 100 (Y): H 6.984 6.984 7.176 -0.192 RESID 101 (T): N 113.752 113.752 109.725 4.027 RESID 101 (T): HA 4.008 4.008 4.078 -0.070 RESID 101 (T): CA 65.857 65.857 65.572 0.285 RESID 101 (T): CB 67.689 67.689 68.234 -0.545 RESID 101 (T): H 8.543 8.543 8.440 0.103 RESID 102 (K): N 120.641 120.641 121.354 -0.713 RESID 102 (K): HA 4.142 4.142 4.542 -0.400 RESID 102 (K): CA 59.086 59.086 57.726 1.360 RESID 102 (K): CB 32.179 32.179 31.947 0.232 RESID 102 (K): H 7.348 7.348 7.706 -0.358 RESID 103 (A): N 120.302 120.302 123.395 -3.093 RESID 103 (A): HA 3.665 3.665 3.912 -0.247 RESID 103 (A): CA 55.656 55.656 55.374 0.282 RESID 103 (A): CB 18.889 18.889 18.580 0.309 RESID 103 (A): H 8.344 8.344 8.344 -0.000 RESID 104 (M): N 116.430 116.430 115.042 1.388 RESID 104 (M): HA 3.939 3.939 4.462 -0.523 RESID 104 (M): CA 61.020 61.020 59.214 1.806 RESID 104 (M): CB 33.904 33.904 32.329 1.575 RESID 104 (M): H 8.375 8.375 8.267 0.108 RESID 105 (D): N 117.449 117.449 120.540 -3.091 RESID 105 (D): HA 4.510 4.510 4.465 0.045 RESID 105 (D): CA 57.113 57.113 57.503 -0.390 RESID 105 (D): CB 40.209 40.209 40.411 -0.202 RESID 105 (D): H 7.319 7.319 8.076 -0.757 RESID 106 (V): N 121.168 121.168 119.850 1.318 RESID 106 (V): HA 3.750 3.750 3.890 -0.140 RESID 106 (V): CA 65.980 65.980 65.114 0.866 RESID 106 (V): CB 30.761 30.761 31.368 -0.607 RESID 106 (V): H 7.825 7.825 7.625 0.200 RESID 107 (Y): N 120.714 120.714 119.611 1.103 RESID 107 (Y): HA 4.271 4.271 4.151 0.120 RESID 107 (Y): CA 62.453 62.453 61.835 0.618 RESID 107 (Y): CB 38.154 38.154 37.347 0.807 RESID 107 (Y): H 9.215 9.215 8.354 0.861 RESID 108 (Q): N 117.293 117.293 118.877 -1.584 RESID 108 (Q): HA 3.833 3.833 3.893 -0.060 RESID 108 (Q): CA 58.702 58.702 58.896 -0.194 RESID 108 (Q): CB 28.245 28.245 28.266 -0.021 RESID 108 (Q): H 8.605 8.605 7.928 0.677 RESID 109 (K): N 120.342 120.342 118.338 2.004 RESID 109 (K): HA 4.002 4.002 3.975 0.027 RESID 109 (K): CA 58.537 58.537 58.209 0.328 RESID 109 (K): CB 31.022 31.022 31.873 -0.852 RESID 109 (K): H 7.571 7.571 7.776 -0.205 RESID 110 (A): N 119.851 119.851 122.766 -2.915 RESID 110 (A): HA 3.779 3.779 3.844 -0.065 RESID 110 (A): CA 55.052 55.052 55.027 0.025 RESID 110 (A): CB 17.688 17.688 18.302 -0.614 RESID 110 (A): H 7.693 7.693 7.761 -0.068 RESID 111 (L): N 117.859 117.859 117.958 -0.099 RESID 111 (L): HA 4.077 4.077 4.018 0.059 RESID 111 (L): CA 56.211 56.211 57.040 -0.829 RESID 111 (L): CB 41.809 41.809 41.246 0.563 RESID 111 (L): H 7.811 7.811 8.085 -0.274 RESID 112 (D): N 118.421 118.421 119.825 -1.404 RESID 112 (D): HA 4.251 4.251 4.396 -0.145 RESID 112 (D): CA 55.762 55.762 56.765 -1.003 RESID 112 (D): CB 39.195 39.195 41.230 -2.035 RESID 112 (D): H 8.099 8.099 7.867 0.232 RESID 113 (L): N 120.299 120.299 119.083 1.216 RESID 113 (L): HA 4.157 4.157 4.001 0.156 RESID 113 (L): CA 56.534 56.534 56.715 -0.181 RESID 113 (L): CB 42.479 42.479 42.471 0.008 RESID 113 (L): H 7.319 7.319 7.580 -0.261 RESID 114 (D): N 118.196 118.196 114.957 3.239 RESID 114 (D): HA 4.638 4.638 4.693 -0.055 RESID 114 (D): CA 53.188 53.188 53.741 -0.553 RESID 114 (D): CB 41.267 41.267 42.264 -0.997 RESID 114 (D): H 8.190 8.190 7.621 0.569 RESID 115 (S): N 121.421 121.421 120.868 0.553 RESID 115 (S): HA 4.272 4.272 4.318 -0.046 RESID 115 (S): CA 60.133 60.133 60.520 -0.387 RESID 115 (S): CB 62.791 62.791 63.084 -0.293 RESID 115 (S): H 8.775 8.775 8.808 -0.033 RESID 116 (S): N 116.860 116.860 118.565 -1.705 RESID 116 (S): HA 4.481 4.481 4.224 0.257 RESID 116 (S): CA 57.961 57.961 61.169 -3.208 RESID 116 (S): CB 63.960 63.960 62.904 1.056 RESID 116 (S): H 8.404 8.404 7.852 0.552 RESID 117 (C): N 121.814 121.814 120.598 1.216 RESID 117 (C): HA 4.311 4.311 4.357 -0.046 RESID 117 (C): CA 58.972 58.972 58.247 0.725 RESID 117 (C): CB 25.866 25.866 26.095 -0.229 RESID 117 (C): H 7.401 7.401 7.711 -0.310 RESID 118 (K): N 105.939 105.939 120.486 -14.547 RESID 118 (K): HA 3.972 3.972 3.870 0.102 RESID 118 (K): CA 58.867 58.867 58.993 -0.126 RESID 118 (K): CB 32.356 32.356 31.506 0.850 RESID 118 (K): H 8.647 8.647 7.959 0.688 RESID 119 (E): N 117.724 117.724 118.119 -0.395 RESID 119 (E): HA 4.131 4.131 4.071 0.060 RESID 119 (E): CA 59.000 59.000 58.888 0.112 RESID 119 (E): CB 29.472 29.472 28.867 0.605 RESID 119 (E): H 8.998 8.998 8.337 0.661 RESID 120 (A): N 120.855 120.855 121.053 -0.198 RESID 120 (A): HA 4.368 4.368 4.155 0.213 RESID 120 (A): CA 53.306 53.306 54.414 -1.108 RESID 120 (A): CB 18.113 18.113 18.555 -0.442 RESID 120 (A): H 7.494 7.494 8.357 -0.863 RESID 121 (A): N 123.265 123.265 121.120 2.145 RESID 121 (A): HA 3.995 3.995 4.051 -0.056 RESID 121 (A): CA 54.792 54.792 54.720 0.072 RESID 121 (A): CB 17.804 17.804 18.415 -0.611 RESID 121 (A): H 7.914 7.914 7.609 0.305 RESID 122 (D): N 118.732 118.732 118.550 0.182 RESID 122 (D): HA 4.271 4.271 4.338 -0.067 RESID 122 (D): CA 56.242 56.242 57.289 -1.047 RESID 122 (D): CB 39.115 39.115 40.774 -1.659 RESID 122 (D): H 8.964 8.964 7.793 1.171 RESID 123 (G): N 108.568 108.568 107.028 1.540 RESID 123 (G): CA 46.614 46.614 46.616 -0.002 RESID 123 (G): H 7.572 7.572 7.562 0.010 RESID 124 (Y): N 122.944 122.944 123.074 -0.130 RESID 124 (Y): HA 3.614 3.614 3.601 0.013 RESID 124 (Y): CA 63.184 63.184 59.924 3.260 RESID 124 (Y): CB 37.897 37.897 38.006 -0.109 RESID 124 (Y): H 8.162 8.162 7.551 0.611 RESID 125 (Q): N 115.988 115.988 117.746 -1.758 RESID 125 (Q): HA 3.875 3.875 3.558 0.317 RESID 125 (Q): CA 58.620 58.620 58.788 -0.168 RESID 125 (Q): CB 28.137 28.137 27.775 0.362 RESID 125 (Q): H 7.510 7.510 7.706 -0.196 RESID 126 (R): N 118.626 118.626 119.775 -1.149 RESID 126 (R): HA 3.933 3.933 4.025 -0.092 RESID 126 (R): CA 59.817 59.817 58.693 1.124 RESID 126 (R): CB 31.092 31.092 29.632 1.460 RESID 126 (R): H 8.139 8.139 7.552 0.587 RESID 127 (C): N 116.985 116.985 117.439 -0.454 RESID 127 (C): HA 3.889 3.889 4.257 -0.368 RESID 127 (C): CA 63.963 63.963 61.272 2.692 RESID 127 (C): CB 27.766 27.766 27.783 -0.017 RESID 127 (C): H 8.097 8.097 7.642 0.455 RESID 128 (M): N 120.493 120.493 120.060 0.433 RESID 128 (M): HA 3.989 3.989 3.796 0.193 RESID 128 (M): CA 58.420 58.420 58.719 -0.299 RESID 128 (M): CB 31.539 31.539 31.729 -0.190 RESID 128 (M): H 8.163 8.163 8.084 0.079 RESID 129 (M): N 115.583 115.583 115.865 -0.282 RESID 129 (M): HA 4.211 4.211 4.136 0.075 RESID 129 (M): CA 56.677 56.677 57.722 -1.045 RESID 129 (M): CB 31.951 31.951 32.349 -0.398 RESID 129 (M): H 7.723 7.723 7.618 0.105 RESID 130 (A): N 121.061 121.061 119.312 1.749 RESID 130 (A): HA 3.908 3.908 3.854 0.054 RESID 130 (A): CA 53.080 53.080 54.193 -1.113 RESID 130 (A): CB 16.504 16.504 18.042 -1.538 RESID 130 (A): H 7.458 7.458 7.466 -0.008 RESID 131 (Q): N 114.560 114.560 115.785 -1.225 RESID 131 (Q): HA 4.006 4.006 4.186 -0.180 RESID 131 (Q): CA 56.803 56.803 57.588 -0.785 RESID 131 (Q): CB 29.105 29.105 28.964 0.141 RESID 131 (Q): H 7.214 7.214 7.344 -0.130 RESID 132 (Y): N 117.856 117.856 117.997 -0.141 RESID 132 (Y): HA 4.642 4.642 4.652 -0.010 RESID 132 (Y): CA 57.558 57.558 55.521 2.037 RESID 132 (Y): CB 38.312 38.312 36.469 1.843 RESID 132 (Y): H 7.545 7.545 7.268 0.277 N HA C CA CB H RESID 3 (H): -6.168 0.395 ----- ----- -1.024 -0.128 RESID 4 (H): -4.572 0.138 ----- -1.934 -2.050 -0.055 RESID 5 (H): 0.906 -0.043 ----- 0.176 -2.628 0.458 RESID 6 (H): 1.902 0.207 ----- -0.184 -2.047 0.127 RESID 7 (H): 3.028 0.159 ----- -2.865 -1.126 0.181 RESID 8 (H): 3.770 -0.178 ----- -0.278 -1.192 0.349 RESID 9 (S): 2.010 -0.315 ----- -0.171 -1.081 0.895 RESID 10 (H): -6.043 0.022 ----- ----- ----- -0.157 RESID 11 (M): -0.231 0.174 ----- -1.410 0.575 -0.137 RESID 12 (N): 3.273 0.029 ----- -0.517 -0.993 0.601 RESID 13 (P): ----- -0.017 ----- -1.228 -0.594 ----- RESID 14 (D): 2.359 -0.224 ----- 0.412 -1.727 0.529 RESID 15 (L): -2.875 0.037 ----- -1.013 -0.470 -0.640 RESID 16 (A): 1.109 0.024 ----- -1.260 -0.722 0.168 RESID 17 (L): 4.464 -0.303 ----- -1.097 -0.661 0.065 RESID 18 (M): -0.411 -0.131 ----- -0.383 0.255 0.531 RESID 19 (V): -0.676 0.091 ----- -1.973 0.221 -0.427 RESID 20 (K): 5.183 -0.217 ----- -1.001 0.147 0.469 RESID 21 (N): -0.770 0.085 ----- -1.838 -0.515 0.592 RESID 22 (K): 2.647 -0.413 ----- -0.335 -0.261 0.393 RESID 23 (G): -1.073 ----- ----- 0.786 ----- 0.308 RESID 24 (N): -0.791 -0.111 ----- -0.855 -1.417 0.108 RESID 25 (E): 0.252 -0.084 ----- -0.341 -0.245 0.326 RESID 26 (C): -2.127 0.047 ----- -0.082 -0.390 0.213 RESID 27 (F): 0.220 -0.658 ----- 0.165 0.955 0.857 RESID 28 (Q): -0.040 -0.134 ----- 0.047 -0.141 0.576 RESID 29 (K): -1.417 0.020 ----- 0.398 0.242 -0.077 RESID 30 (G): -1.174 ----- ----- -0.252 ----- -0.139 RESID 31 (D): 1.674 -0.287 ----- -1.296 -4.812 0.267 RESID 32 (Y): -2.139 -1.068 ----- 1.544 ----- -1.343 RESID 33 (P): ----- -0.228 ----- 0.756 -0.496 ----- RESID 34 (Q): -1.410 -0.073 ----- -0.326 0.605 -0.853 RESID 35 (A): 0.722 0.017 ----- 0.720 0.246 0.290 RESID 36 (M): 0.083 -0.360 ----- 0.255 -2.022 0.856 RESID 37 (K): 3.237 -0.135 ----- 0.103 0.122 0.058 RESID 38 (H): -1.512 -0.018 ----- -0.709 -1.575 -0.023 RESID 39 (Y): -0.559 0.107 ----- -0.055 -0.749 1.192 RESID 40 (T): 1.213 -0.072 ----- 0.679 0.181 0.419 RESID 41 (E): 1.504 -0.181 ----- -0.115 -0.151 -0.438 RESID 42 (A): -0.176 -0.153 ----- 0.547 -0.151 0.735 RESID 43 (I): 4.534 -0.693 ----- 1.162 0.650 0.587 RESID 44 (K): -0.871 -0.171 ----- 0.914 0.029 -0.041 RESID 45 (R): -0.980 -0.225 ----- 0.722 -0.875 -0.213 RESID 46 (N): -0.704 -0.070 ----- -0.337 -1.092 -0.118 RESID 47 (P): ----- 0.229 ----- -0.486 -0.180 ----- RESID 48 (K): 2.566 0.353 ----- -1.272 -0.216 -0.051 RESID 49 (D): -2.031 0.105 ----- -1.765 -0.759 -0.001 RESID 50 (A): -1.317 -0.162 ----- 0.608 0.874 0.064 RESID 51 (K): -3.974 -0.387 ----- 1.025 -0.052 0.309 RESID 52 (L): -3.134 -0.290 ----- -0.279 0.986 -0.352 RESID 53 (Y): -1.418 -0.245 ----- 0.484 0.428 -0.721 RESID 54 (S): -1.396 -0.190 ----- -0.567 -0.194 -0.180 RESID 55 (N): -0.958 -0.112 ----- -0.385 -1.365 0.285 RESID 56 (R): 2.345 0.373 ----- 2.090 -0.770 0.962 RESID 57 (A): 1.733 0.026 ----- 1.087 1.462 1.079 RESID 58 (A): 0.599 -0.075 ----- 0.274 -0.435 -0.306 RESID 59 (C): 0.013 -0.385 ----- 1.047 -0.274 0.158 RESID 60 (Y): -1.143 0.090 ----- 0.921 1.275 0.621 RESID 61 (T): 4.393 1.571 ----- 1.944 -0.496 0.893 RESID 62 (K): 1.411 -0.197 ----- -1.093 -1.065 -0.260 RESID 63 (L): -0.527 -0.115 ----- -0.686 -0.759 -0.013 RESID 64 (L): -1.557 -1.127 ----- -1.304 -1.480 -0.167 RESID 65 (E): 2.308 -0.104 ----- -2.056 -2.476 0.033 RESID 66 (F): -1.135 -0.099 ----- -1.444 -0.469 -1.660 RESID 67 (Q): -0.439 -0.040 ----- -0.199 -1.066 0.017 RESID 68 (L): 0.503 -0.235 ----- 0.468 -2.770 -0.498 RESID 69 (A): -0.502 -0.109 ----- 0.792 -0.100 0.223 RESID 70 (L): 0.091 -0.183 ----- 0.952 -0.977 0.370 RESID 71 (K): 1.024 0.037 ----- -0.242 ----- -0.168 RESID 72 (D): 1.045 0.223 ----- -0.383 -0.564 -1.102 RESID 73 (C): -0.217 -0.266 ----- 3.489 -0.246 0.832 RESID 74 (E): -1.874 -0.121 ----- -0.851 -1.129 0.201 RESID 75 (E): 3.520 -0.319 ----- 0.268 -3.294 -0.283 RESID 76 (C): -1.363 0.079 ----- 1.839 0.104 0.322 RESID 77 (I): -0.442 -0.731 ----- 0.330 0.624 0.439 RESID 78 (Q): 0.118 -0.280 ----- 1.113 -0.871 0.017 RESID 79 (L): -1.175 -0.085 ----- -0.224 1.206 0.492 RESID 80 (E): 1.113 0.051 ----- -0.130 -0.899 0.461 RESID 81 (P): ----- 0.177 ----- 0.108 -0.427 ----- RESID 82 (T): -3.127 0.312 ----- 0.005 0.761 -0.033 RESID 83 (F): 2.430 0.426 ----- -0.491 0.627 0.166 RESID 84 (I): 7.193 0.303 ----- 0.169 -0.004 1.003 RESID 85 (K): -3.623 0.185 ----- -1.812 0.189 -2.366 RESID 86 (G): -3.912 ----- ----- 0.901 ----- -1.621 RESID 87 (Y): -5.294 -0.233 ----- -0.627 0.591 -0.712 RESID 88 (T): -4.882 0.241 ----- -0.191 -2.040 0.679 RESID 89 (R): 2.286 -0.258 ----- 2.098 -0.004 0.515 RESID 90 (K): 3.091 -0.175 ----- 1.035 ----- -0.789 RESID 91 (A): 0.621 -0.414 ----- 0.197 -2.175 0.616 RESID 92 (A): -2.579 -0.154 ----- 0.134 -0.586 0.184 RESID 93 (A): 1.442 -0.442 ----- 0.654 -1.958 -0.042 RESID 94 (L): -2.290 0.262 ----- 0.040 0.419 -0.343 RESID 95 (E): 2.249 -0.622 ----- -0.399 -0.422 0.641 RESID 96 (A): 5.685 -0.116 ----- 0.865 -1.071 0.333 RESID 97 (M): -1.276 -0.684 ----- 2.196 1.572 -0.291 RESID 98 (K): -1.651 -0.565 ----- -0.521 -0.927 0.087 RESID 99 (D): -0.109 0.124 ----- -2.870 -1.600 -0.159 RESID 100 (Y): -1.452 -0.184 ----- 1.070 0.438 -0.192 RESID 101 (T): 4.027 -0.070 ----- 0.285 -0.545 0.103 RESID 102 (K): -0.713 -0.400 ----- 1.360 0.232 -0.358 RESID 103 (A): -3.093 -0.247 ----- 0.282 0.309 -0.000 RESID 104 (M): 1.388 -0.523 ----- 1.806 1.575 0.108 RESID 105 (D): -3.091 0.045 ----- -0.390 -0.202 -0.757 RESID 106 (V): 1.318 -0.140 ----- 0.866 -0.607 0.200 RESID 107 (Y): 1.103 0.120 ----- 0.618 0.807 0.861 RESID 108 (Q): -1.584 -0.060 ----- -0.194 -0.021 0.677 RESID 109 (K): 2.004 0.027 ----- 0.328 -0.852 -0.205 RESID 110 (A): -2.915 -0.065 ----- 0.025 -0.614 -0.068 RESID 111 (L): -0.099 0.059 ----- -0.829 0.563 -0.274 RESID 112 (D): -1.404 -0.145 ----- -1.003 -2.035 0.232 RESID 113 (L): 1.216 0.156 ----- -0.181 0.008 -0.261 RESID 114 (D): 3.239 -0.055 ----- -0.553 -0.997 0.569 RESID 115 (S): 0.553 -0.046 ----- -0.387 -0.293 -0.033 RESID 116 (S): -1.705 0.257 ----- -3.208 1.056 0.552 RESID 117 (C): 1.216 -0.046 ----- 0.725 -0.229 -0.310 RESID 118 (K): -14.547 0.102 ----- -0.126 0.850 0.688 RESID 119 (E): -0.395 0.060 ----- 0.112 0.605 0.661 RESID 120 (A): -0.198 0.213 ----- -1.108 -0.442 -0.863 RESID 121 (A): 2.145 -0.056 ----- 0.072 -0.611 0.305 RESID 122 (D): 0.182 -0.067 ----- -1.047 -1.659 1.171 RESID 123 (G): 1.540 ----- ----- -0.002 ----- 0.010 RESID 124 (Y): -0.130 0.013 ----- 3.260 -0.109 0.611 RESID 125 (Q): -1.758 0.317 ----- -0.168 0.362 -0.196 RESID 126 (R): -1.149 -0.092 ----- 1.124 1.460 0.587 RESID 127 (C): -0.454 -0.368 ----- 2.692 -0.017 0.455 RESID 128 (M): 0.433 0.193 ----- -0.299 -0.190 0.079 RESID 129 (M): -0.282 0.075 ----- -1.045 -0.398 0.105 RESID 130 (A): 1.749 0.054 ----- -1.113 -1.538 -0.008 RESID 131 (Q): -1.225 -0.180 ----- -0.785 0.141 -0.130 RESID 132 (Y): -0.141 -0.010 ----- 2.037 1.843 0.277 DATA CS_STAT_INFO N RMS: 2.659 ppm Count: 127 Average Difference: 0.095 +/- 2.668 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 136 Average Difference: 0.099 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 129 Average Difference: 0.009 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 1.128 ppm Count: 122 Average Difference: 0.419 +/- 1.051 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 127 Average Difference: -0.096 +/- 0.562 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 111.167 -1.181 RESID 2 (G): CA 44.810 44.810 45.158 -0.348 RESID 2 (G): H 8.520 8.520 8.370 0.150 RESID 3 (H): N 117.442 117.442 117.072 0.370 RESID 3 (H): HA 4.620 4.620 4.588 0.032 RESID 3 (H): CB 28.428 28.428 30.009 -1.581 RESID 3 (H): H 8.406 8.406 7.608 0.798 RESID 4 (H): N 118.932 118.932 120.755 -1.823 RESID 4 (H): HA 4.628 4.628 4.535 0.093 RESID 4 (H): CA 54.907 54.907 55.175 -0.268 RESID 4 (H): CB 28.198 28.198 30.241 -2.043 RESID 4 (H): H 8.552 8.552 7.664 0.888 RESID 5 (H): N 119.580 119.580 124.928 -5.348 RESID 5 (H): HA 4.648 4.648 4.381 0.267 RESID 5 (H): CA 55.133 55.133 56.417 -1.284 RESID 5 (H): CB 28.761 28.761 29.523 -0.762 RESID 5 (H): H 8.615 8.615 8.911 -0.296 RESID 6 (H): N 121.369 121.369 125.810 -4.441 RESID 6 (H): HA 4.648 4.648 4.714 -0.066 RESID 6 (H): CA 54.949 54.949 56.035 -1.086 RESID 6 (H): CB 29.100 29.100 30.393 -1.293 RESID 6 (H): H 8.732 8.732 8.528 0.204 RESID 7 (H): N 120.276 120.276 124.054 -3.778 RESID 7 (H): HA 4.642 4.642 4.601 0.041 RESID 7 (H): CA 55.147 55.147 57.486 -2.339 RESID 7 (H): CB 28.825 28.825 31.166 -2.341 RESID 7 (H): H 8.708 8.708 8.906 -0.198 RESID 8 (H): N 120.007 120.007 122.733 -2.726 RESID 8 (H): HA 4.696 4.696 4.687 0.009 RESID 8 (H): CA 54.861 54.861 56.538 -1.677 RESID 8 (H): CB 28.696 28.696 28.264 0.432 RESID 8 (H): H 8.708 8.708 8.582 0.126 RESID 9 (S): N 117.977 117.977 117.292 0.685 RESID 9 (S): HA 4.404 4.404 4.348 0.056 RESID 9 (S): CA 57.718 57.718 57.885 -0.167 RESID 9 (S): CB 63.246 63.246 63.924 -0.678 RESID 9 (S): H 8.535 8.535 8.030 0.505 RESID 10 (H): N 120.441 120.441 121.339 -0.898 RESID 10 (H): HA 4.695 4.695 4.585 0.110 RESID 10 (H): H 8.744 8.744 8.716 0.028 RESID 11 (M): N 122.004 122.004 123.155 -1.151 RESID 11 (M): HA 4.427 4.427 4.229 0.198 RESID 11 (M): CA 54.665 54.665 57.340 -2.675 RESID 11 (M): CB 32.913 32.913 33.069 -0.156 RESID 11 (M): H 8.443 8.443 8.460 -0.017 RESID 12 (N): N 121.852 121.852 115.237 6.615 RESID 12 (N): HA 4.937 4.937 5.077 -0.140 RESID 12 (N): CA 51.380 51.380 51.516 -0.135 RESID 12 (N): CB 38.313 38.313 40.771 -2.458 RESID 12 (N): H 8.631 8.631 7.706 0.925 RESID 13 (P): HA 4.360 4.360 4.388 -0.028 RESID 13 (P): CA 63.149 63.149 64.440 -1.291 RESID 13 (P): CB 31.752 31.752 32.246 -0.494 RESID 14 (D): N 119.643 119.643 116.942 2.701 RESID 14 (D): HA 4.543 4.543 4.695 -0.152 RESID 14 (D): CA 54.028 54.028 53.900 0.128 RESID 14 (D): CB 39.762 39.762 41.325 -1.563 RESID 14 (D): H 8.344 8.344 7.880 0.464 RESID 15 (L): N 123.333 123.333 125.971 -2.638 RESID 15 (L): HA 4.149 4.149 4.087 0.062 RESID 15 (L): CA 56.443 56.443 57.634 -1.191 RESID 15 (L): CB 41.376 41.376 41.922 -0.546 RESID 15 (L): H 8.119 8.119 8.679 -0.560 RESID 16 (A): N 121.879 121.879 120.741 1.138 RESID 16 (A): HA 4.114 4.114 4.062 0.052 RESID 16 (A): CA 53.370 53.370 54.686 -1.316 RESID 16 (A): CB 18.048 18.048 18.672 -0.624 RESID 16 (A): H 8.212 8.212 7.883 0.329 RESID 17 (L): N 118.990 118.990 115.377 3.613 RESID 17 (L): HA 4.139 4.139 4.277 -0.138 RESID 17 (L): CA 56.109 56.109 57.538 -1.429 RESID 17 (L): CB 41.376 41.376 41.965 -0.589 RESID 17 (L): H 7.719 7.719 7.619 0.100 RESID 18 (M): N 118.534 118.534 118.417 0.117 RESID 18 (M): HA 4.274 4.274 4.344 -0.070 RESID 18 (M): CA 56.497 56.497 57.155 -0.658 RESID 18 (M): CB 31.787 31.787 31.470 0.317 RESID 18 (M): H 7.996 7.996 7.589 0.407 RESID 19 (V): N 119.243 119.243 119.087 0.156 RESID 19 (V): HA 3.833 3.833 3.826 0.007 RESID 19 (V): CA 63.734 63.734 64.763 -1.029 RESID 19 (V): CB 31.656 31.656 31.383 0.273 RESID 19 (V): H 7.915 7.915 7.854 0.061 RESID 20 (K): N 123.321 123.321 118.548 4.773 RESID 20 (K): HA 3.977 3.977 4.269 -0.292 RESID 20 (K): CA 58.343 58.343 59.048 -0.705 RESID 20 (K): CB 31.996 31.996 31.905 0.091 RESID 20 (K): H 8.139 8.139 7.484 0.655 RESID 21 (N): N 118.732 118.732 119.673 -0.941 RESID 21 (N): HA 4.578 4.578 4.501 0.077 RESID 21 (N): CA 54.240 54.240 56.674 -2.434 RESID 21 (N): CB 37.739 37.739 38.662 -0.923 RESID 21 (N): H 8.349 8.349 7.791 0.558 RESID 22 (K): N 121.941 121.941 119.078 2.863 RESID 22 (K): HA 4.024 4.024 4.187 -0.163 RESID 22 (K): CA 58.310 58.310 59.097 -0.787 RESID 22 (K): CB 31.519 31.519 31.683 -0.164 RESID 22 (K): H 8.185 8.185 7.520 0.665 RESID 23 (G): N 107.792 107.792 108.528 -0.736 RESID 23 (G): CA 47.766 47.766 46.823 0.943 RESID 23 (G): H 8.336 8.336 7.807 0.529 RESID 24 (N): N 120.049 120.049 120.946 -0.897 RESID 24 (N): HA 4.584 4.584 4.539 0.045 RESID 24 (N): CA 55.201 55.201 56.228 -1.027 RESID 24 (N): CB 37.570 37.570 38.800 -1.230 RESID 24 (N): H 8.337 8.337 8.161 0.176 RESID 25 (E): N 121.510 121.510 120.060 1.450 RESID 25 (E): HA 4.047 4.047 4.061 -0.014 RESID 25 (E): CA 58.976 58.976 59.532 -0.556 RESID 25 (E): CB 29.103 29.103 29.802 -0.699 RESID 25 (E): H 8.366 8.366 8.126 0.240 RESID 26 (C): N 116.512 116.512 118.105 -1.593 RESID 26 (C): HA 4.102 4.102 4.144 -0.042 RESID 26 (C): CA 63.004 63.004 62.830 0.174 RESID 26 (C): CB 26.256 26.256 26.218 0.038 RESID 26 (C): H 8.092 8.092 8.194 -0.102 RESID 27 (F): N 122.066 122.066 121.185 0.881 RESID 27 (F): HA 3.752 3.752 4.009 -0.257 RESID 27 (F): CA 61.480 61.480 61.919 -0.439 RESID 27 (F): CB 39.902 39.902 38.730 1.172 RESID 27 (F): H 8.756 8.756 7.813 0.943 RESID 28 (Q): N 119.430 119.430 116.945 2.485 RESID 28 (Q): HA 4.016 4.016 4.058 -0.042 RESID 28 (Q): CA 58.125 58.125 57.829 0.296 RESID 28 (Q): CB 28.210 28.210 28.078 0.132 RESID 28 (Q): H 8.574 8.574 8.329 0.245 RESID 29 (K): N 116.011 116.011 116.742 -0.731 RESID 29 (K): HA 4.244 4.244 4.278 -0.034 RESID 29 (K): CA 56.098 56.098 55.644 0.454 RESID 29 (K): CB 32.536 32.536 32.330 0.206 RESID 29 (K): H 7.410 7.410 7.430 -0.020 RESID 30 (G): N 107.636 107.636 107.299 0.337 RESID 30 (G): CA 44.583 44.583 44.891 -0.308 RESID 30 (G): H 7.566 7.566 7.837 -0.271 RESID 31 (D): N 120.587 120.587 123.454 -2.867 RESID 31 (D): HA 4.668 4.668 4.882 -0.214 RESID 31 (D): CA 51.041 51.041 53.069 -2.028 RESID 31 (D): CB 38.718 38.718 39.018 -0.300 RESID 31 (D): H 7.826 7.826 8.067 -0.241 RESID 32 (Y): N 120.190 120.190 123.057 -2.867 RESID 32 (Y): HA 3.772 3.772 4.049 -0.277 RESID 32 (Y): CA 62.254 62.254 62.655 -0.401 RESID 32 (Y): H 7.313 7.313 7.895 -0.582 RESID 33 (P): HA 4.220 4.220 4.297 -0.077 RESID 33 (P): CA 66.355 66.355 65.643 0.712 RESID 33 (P): CB 31.287 31.287 31.786 -0.499 RESID 34 (Q): N 115.797 115.797 117.313 -1.516 RESID 34 (Q): HA 3.925 3.925 3.920 0.005 RESID 34 (Q): CA 58.164 58.164 58.355 -0.191 RESID 34 (Q): CB 28.378 28.378 27.662 0.716 RESID 34 (Q): H 7.278 7.278 8.609 -1.331 RESID 35 (A): N 121.852 121.852 122.148 -0.296 RESID 35 (A): HA 4.072 4.072 3.692 0.380 RESID 35 (A): CA 55.597 55.597 54.616 0.981 RESID 35 (A): CB 18.545 18.545 18.260 0.285 RESID 35 (A): H 8.376 8.376 7.706 0.670 RESID 36 (M): N 116.867 116.867 116.604 0.263 RESID 36 (M): HA 3.887 3.887 3.989 -0.102 RESID 36 (M): CA 59.400 59.400 59.312 0.088 RESID 36 (M): CB 30.626 30.626 32.452 -1.826 RESID 36 (M): H 8.538 8.538 7.731 0.807 RESID 37 (K): N 122.037 122.037 118.800 3.237 RESID 37 (K): HA 3.912 3.912 4.065 -0.153 RESID 37 (K): CA 59.225 59.225 59.321 -0.096 RESID 37 (K): CB 32.196 32.196 32.123 0.073 RESID 37 (K): H 7.599 7.599 7.614 -0.015 RESID 38 (H): N 117.718 117.718 117.903 -0.185 RESID 38 (H): HA 4.635 4.635 4.577 0.058 RESID 38 (H): CA 58.000 58.000 57.639 0.360 RESID 38 (H): CB 28.000 28.000 29.904 -1.904 RESID 38 (H): H 7.908 7.908 7.806 0.102 RESID 39 (Y): N 118.987 118.987 117.964 1.023 RESID 39 (Y): HA 4.465 4.465 4.460 0.005 RESID 39 (Y): CA 60.253 60.253 58.906 1.347 RESID 39 (Y): CB 36.791 36.791 37.558 -0.767 RESID 39 (Y): H 9.156 9.156 7.945 1.211 RESID 40 (T): N 117.147 117.147 116.718 0.429 RESID 40 (T): HA 3.872 3.872 3.914 -0.042 RESID 40 (T): CA 67.449 67.449 66.848 0.601 RESID 40 (T): CB 68.728 68.728 68.540 0.188 RESID 40 (T): H 8.476 8.476 8.015 0.461 RESID 41 (E): N 122.067 122.067 120.135 1.932 RESID 41 (E): HA 3.979 3.979 4.081 -0.102 RESID 41 (E): CA 58.745 58.745 58.997 -0.252 RESID 41 (E): CB 28.723 28.723 28.951 -0.228 RESID 41 (E): H 7.762 7.762 8.205 -0.443 RESID 42 (A): N 122.040 122.040 122.251 -0.211 RESID 42 (A): HA 3.969 3.969 4.098 -0.129 RESID 42 (A): CA 55.169 55.169 54.550 0.619 RESID 42 (A): CB 18.370 18.370 18.514 -0.144 RESID 42 (A): H 8.191 8.191 7.264 0.927 RESID 43 (I): N 122.662 122.662 118.657 4.005 RESID 43 (I): HA 3.316 3.316 3.623 -0.307 RESID 43 (I): CA 64.598 64.598 63.942 0.656 RESID 43 (I): CB 38.487 38.487 37.459 1.028 RESID 43 (I): H 8.427 8.427 8.019 0.408 RESID 44 (K): N 117.349 117.349 117.289 0.060 RESID 44 (K): HA 3.941 3.941 4.108 -0.167 RESID 44 (K): CA 58.701 58.701 57.867 0.834 RESID 44 (K): CB 31.991 31.991 31.933 0.057 RESID 44 (K): H 7.473 7.473 7.373 0.100 RESID 45 (R): N 114.723 114.723 116.450 -1.727 RESID 45 (R): HA 4.173 4.173 4.386 -0.213 RESID 45 (R): CA 57.406 57.406 56.642 0.764 RESID 45 (R): CB 30.337 30.337 31.327 -0.990 RESID 45 (R): H 7.150 7.150 7.571 -0.421 RESID 46 (N): N 115.919 115.919 117.101 -1.182 RESID 46 (N): HA 5.073 5.073 5.149 -0.076 RESID 46 (N): CA 51.157 51.157 51.300 -0.143 RESID 46 (N): CB 38.631 38.631 39.418 -0.787 RESID 46 (N): H 7.885 7.885 8.016 -0.131 RESID 47 (P): HA 4.732 4.732 4.773 -0.041 RESID 47 (P): CA 64.205 64.205 64.552 -0.347 RESID 47 (P): CB 31.954 31.954 32.158 -0.204 RESID 48 (K): N 118.494 118.494 117.692 0.802 RESID 48 (K): HA 4.635 4.635 4.369 0.266 RESID 48 (K): CA 55.000 55.000 56.340 -1.340 RESID 48 (K): CB 31.427 31.427 32.345 -0.918 RESID 48 (K): H 8.154 8.154 8.075 0.079 RESID 49 (D): N 119.387 119.387 121.424 -2.037 RESID 49 (D): HA 4.690 4.690 4.600 0.090 RESID 49 (D): CA 52.878 52.878 53.887 -1.009 RESID 49 (D): CB 40.026 40.026 40.939 -0.913 RESID 49 (D): H 7.317 7.317 7.605 -0.288 RESID 50 (A): N 128.206 128.206 129.869 -1.663 RESID 50 (A): HA 4.041 4.041 4.189 -0.148 RESID 50 (A): CA 55.564 55.564 54.586 0.978 RESID 50 (A): CB 20.090 20.090 18.790 1.300 RESID 50 (A): H 8.466 8.466 8.275 0.191 RESID 51 (K): N 113.628 113.628 118.014 -4.386 RESID 51 (K): HA 3.877 3.877 4.051 -0.174 RESID 51 (K): CA 59.314 59.314 58.397 0.917 RESID 51 (K): CB 31.320 31.320 31.330 -0.010 RESID 51 (K): H 7.985 7.985 7.888 0.097 RESID 52 (L): N 117.207 117.207 120.651 -3.444 RESID 52 (L): HA 3.672 3.672 3.868 -0.196 RESID 52 (L): CA 57.278 57.278 57.354 -0.076 RESID 52 (L): CB 42.092 42.092 40.992 1.100 RESID 52 (L): H 7.323 7.323 7.498 -0.175 RESID 53 (Y): N 116.167 116.167 117.718 -1.551 RESID 53 (Y): HA 3.878 3.878 4.006 -0.128 RESID 53 (Y): CA 61.573 61.573 61.528 0.045 RESID 53 (Y): CB 38.147 38.147 37.988 0.159 RESID 53 (Y): H 6.955 6.955 7.500 -0.545 RESID 54 (S): N 112.799 112.799 113.172 -0.373 RESID 54 (S): HA 3.976 3.976 4.261 -0.285 RESID 54 (S): CA 61.200 61.200 59.682 1.518 RESID 54 (S): CB 62.184 62.184 62.565 -0.381 RESID 54 (S): H 7.661 7.661 7.992 -0.331 RESID 55 (N): N 119.126 119.126 119.970 -0.844 RESID 55 (N): HA 4.099 4.099 4.251 -0.152 RESID 55 (N): CA 55.241 55.241 55.435 -0.194 RESID 55 (N): CB 36.277 36.277 38.001 -1.724 RESID 55 (N): H 7.729 7.729 7.715 0.014 RESID 56 (R): N 122.589 122.589 118.913 3.676 RESID 56 (R): HA 4.133 4.133 3.878 0.255 RESID 56 (R): CA 61.560 61.560 59.002 2.558 RESID 56 (R): CB 29.069 29.069 29.341 -0.272 RESID 56 (R): H 8.329 8.329 7.324 1.005 RESID 57 (A): N 122.569 122.569 122.327 0.242 RESID 57 (A): HA 4.260 4.260 4.217 0.043 RESID 57 (A): CA 56.075 56.075 54.760 1.315 RESID 57 (A): CB 19.889 19.889 18.419 1.470 RESID 57 (A): H 8.857 8.857 7.328 1.529 RESID 58 (A): N 120.015 120.015 120.026 -0.011 RESID 58 (A): HA 4.083 4.083 3.979 0.104 RESID 58 (A): CA 55.050 55.050 54.602 0.448 RESID 58 (A): CB 17.824 17.824 18.051 -0.227 RESID 58 (A): H 7.574 7.574 7.765 -0.191 RESID 59 (C): N 117.074 117.074 117.038 0.036 RESID 59 (C): HA 4.062 4.062 4.246 -0.184 RESID 59 (C): CA 63.245 63.245 62.117 1.128 RESID 59 (C): CB 26.827 26.827 27.896 -1.069 RESID 59 (C): H 7.523 7.523 7.428 0.095 RESID 60 (Y): N 118.554 118.554 120.018 -1.464 RESID 60 (Y): HA 4.287 4.287 4.198 0.089 RESID 60 (Y): CA 60.904 60.904 59.465 1.439 RESID 60 (Y): CB 38.277 38.277 37.253 1.024 RESID 60 (Y): H 8.684 8.684 8.007 0.677 RESID 61 (T): N 116.951 116.951 112.028 4.923 RESID 61 (T): HA 4.264 4.264 2.967 1.297 RESID 61 (T): CA 67.645 67.645 65.599 2.046 RESID 61 (T): CB 67.784 67.784 67.999 -0.215 RESID 61 (T): H 8.572 8.572 7.729 0.843 RESID 62 (K): N 122.578 122.578 121.737 0.841 RESID 62 (K): HA 3.924 3.924 4.233 -0.309 RESID 62 (K): CA 57.206 57.206 58.084 -0.878 RESID 62 (K): CB 30.794 30.794 31.947 -1.153 RESID 62 (K): H 7.410 7.410 7.755 -0.345 RESID 63 (L): N 117.404 117.404 118.124 -0.720 RESID 63 (L): HA 4.216 4.216 4.356 -0.140 RESID 63 (L): CA 54.045 54.045 54.884 -0.839 RESID 63 (L): CB 41.643 41.643 42.178 -0.535 RESID 63 (L): H 7.397 7.397 7.506 -0.109 RESID 64 (L): N 113.668 113.668 115.029 -1.361 RESID 64 (L): HA 2.970 2.970 4.271 -1.301 RESID 64 (L): CA 54.818 54.818 56.284 -1.466 RESID 64 (L): CB 37.251 37.251 39.094 -1.843 RESID 64 (L): H 7.457 7.457 7.702 -0.245 RESID 65 (E): N 120.636 120.636 120.129 0.507 RESID 65 (E): HA 4.403 4.403 4.479 -0.076 RESID 65 (E): CA 53.230 53.230 54.934 -1.704 RESID 65 (E): CB 27.090 27.090 27.288 -0.198 RESID 65 (E): H 8.085 8.085 8.218 -0.133 RESID 66 (F): N 118.292 118.292 120.717 -2.425 RESID 66 (F): HA 4.026 4.026 4.108 -0.082 RESID 66 (F): CA 60.989 60.989 62.371 -1.382 RESID 66 (F): CB 38.283 38.283 38.876 -0.593 RESID 66 (F): H 6.812 6.812 7.889 -1.077 RESID 67 (Q): N 117.166 117.166 117.553 -0.387 RESID 67 (Q): HA 3.983 3.983 4.056 -0.073 RESID 67 (Q): CA 58.678 58.678 58.881 -0.203 RESID 67 (Q): CB 26.844 26.844 27.958 -1.114 RESID 67 (Q): H 8.589 8.589 8.666 -0.077 RESID 68 (L): N 119.871 119.871 118.916 0.955 RESID 68 (L): HA 3.766 3.766 4.210 -0.444 RESID 68 (L): CA 57.475 57.475 56.566 0.909 RESID 68 (L): CB 38.020 38.020 41.081 -3.062 RESID 68 (L): H 7.422 7.422 7.839 -0.417 RESID 69 (A): N 121.380 121.380 121.798 -0.418 RESID 69 (A): HA 4.133 4.133 4.307 -0.174 RESID 69 (A): CA 55.828 55.828 54.839 0.989 RESID 69 (A): CB 18.507 18.507 18.509 -0.002 RESID 69 (A): H 7.871 7.871 7.887 -0.016 RESID 70 (L): N 118.569 118.569 118.680 -0.111 RESID 70 (L): HA 3.814 3.814 3.999 -0.185 RESID 70 (L): CA 58.579 58.579 57.811 0.768 RESID 70 (L): CB 40.926 40.926 41.942 -1.016 RESID 70 (L): H 8.519 8.519 7.970 0.549 RESID 71 (K): N 119.700 119.700 118.161 1.539 RESID 71 (K): HA 3.977 3.977 4.163 -0.186 RESID 71 (K): CA 59.195 59.195 59.372 -0.177 RESID 71 (K): H 7.619 7.619 7.460 0.159 RESID 72 (D): N 121.506 121.506 120.063 1.443 RESID 72 (D): HA 4.614 4.614 4.765 -0.151 RESID 72 (D): CA 57.293 57.293 57.603 -0.310 RESID 72 (D): CB 39.982 39.982 40.718 -0.736 RESID 72 (D): H 7.460 7.460 8.488 -1.028 RESID 73 (C): N 118.302 118.302 118.252 0.050 RESID 73 (C): HA 3.834 3.834 4.244 -0.410 RESID 73 (C): CA 64.687 64.687 60.618 4.069 RESID 73 (C): CB 26.546 26.546 28.274 -1.728 RESID 73 (C): H 8.366 8.366 7.531 0.835 RESID 74 (E): N 117.660 117.660 120.717 -3.057 RESID 74 (E): HA 3.901 3.901 4.143 -0.242 RESID 74 (E): CA 58.213 58.213 58.859 -0.646 RESID 74 (E): CB 28.016 28.016 29.186 -1.170 RESID 74 (E): H 8.244 8.244 8.325 -0.081 RESID 75 (E): N 119.807 119.807 119.554 0.253 RESID 75 (E): HA 3.893 3.893 4.021 -0.128 RESID 75 (E): CA 58.149 58.149 58.605 -0.456 RESID 75 (E): CB 26.674 26.674 28.942 -2.268 RESID 75 (E): H 7.394 7.394 8.162 -0.768 RESID 76 (C): N 118.342 118.342 119.218 -0.876 RESID 76 (C): HA 3.841 3.841 3.853 -0.012 RESID 76 (C): CA 64.303 64.303 60.953 3.350 RESID 76 (C): CB 26.371 26.371 25.886 0.485 RESID 76 (C): H 7.852 7.852 7.355 0.497 RESID 77 (I): N 117.728 117.728 119.306 -1.578 RESID 77 (I): HA 3.480 3.480 4.029 -0.549 RESID 77 (I): CA 64.209 64.209 64.093 0.116 RESID 77 (I): CB 38.549 38.549 37.881 0.668 RESID 77 (I): H 7.897 7.897 7.181 0.716 RESID 78 (Q): N 117.037 117.037 116.988 0.049 RESID 78 (Q): HA 3.905 3.905 4.107 -0.202 RESID 78 (Q): CA 58.214 58.214 57.638 0.576 RESID 78 (Q): CB 28.350 28.350 28.918 -0.568 RESID 78 (Q): H 7.655 7.655 7.664 -0.009 RESID 79 (L): N 118.180 118.180 118.626 -0.446 RESID 79 (L): HA 4.095 4.095 4.309 -0.214 RESID 79 (L): CA 56.515 56.515 55.758 0.756 RESID 79 (L): CB 44.044 44.044 43.195 0.849 RESID 79 (L): H 8.021 8.021 7.310 0.711 RESID 80 (E): N 117.250 117.250 117.273 -0.023 RESID 80 (E): HA 4.836 4.836 4.753 0.083 RESID 80 (E): CA 53.542 53.542 53.536 0.006 RESID 80 (E): CB 30.779 30.779 32.085 -1.306 RESID 80 (E): H 8.403 8.403 8.102 0.301 RESID 81 (P): HA 4.866 4.866 4.900 -0.034 RESID 81 (P): CA 64.745 64.745 64.017 0.728 RESID 81 (P): CB 31.752 31.752 32.000 -0.248 RESID 82 (T): N 107.443 107.443 109.056 -1.613 RESID 82 (T): HA 4.607 4.607 4.453 0.154 RESID 82 (T): CA 61.139 61.139 60.840 0.299 RESID 82 (T): CB 68.785 68.785 68.490 0.295 RESID 82 (T): H 8.129 8.129 8.007 0.122 RESID 83 (F): N 123.490 123.490 119.921 3.569 RESID 83 (F): HA 5.130 5.130 4.642 0.488 RESID 83 (F): CA 55.712 55.712 55.688 0.024 RESID 83 (F): CB 38.263 38.263 37.584 0.679 RESID 83 (F): H 8.022 8.022 7.629 0.393 RESID 84 (I): N 131.837 131.837 126.248 5.589 RESID 84 (I): HA 3.950 3.950 3.803 0.147 RESID 84 (I): CA 64.230 64.230 64.782 -0.552 RESID 84 (I): CB 37.969 37.969 37.903 0.066 RESID 84 (I): H 8.955 8.955 7.794 1.161 RESID 85 (K): N 115.465 115.465 119.367 -3.902 RESID 85 (K): HA 4.458 4.458 4.108 0.350 RESID 85 (K): CA 56.336 56.336 58.867 -2.531 RESID 85 (K): CB 31.481 31.481 31.526 -0.045 RESID 85 (K): H 6.000 6.000 8.448 -2.448 RESID 86 (G): N 103.958 103.958 108.017 -4.059 RESID 86 (G): CA 48.161 48.161 46.746 1.415 RESID 86 (G): H 6.966 6.966 8.322 -1.356 RESID 87 (Y): N 115.851 115.851 120.926 -5.075 RESID 87 (Y): HA 3.940 3.940 4.223 -0.283 RESID 87 (Y): CA 60.197 60.197 60.484 -0.287 RESID 87 (Y): CB 38.233 38.233 37.525 0.709 RESID 87 (Y): H 6.814 6.814 7.322 -0.508 RESID 88 (T): N 109.840 109.840 115.337 -5.497 RESID 88 (T): HA 4.328 4.328 4.221 0.107 RESID 88 (T): CA 66.353 66.353 66.594 -0.241 RESID 88 (T): CB 66.371 66.371 68.401 -2.030 RESID 88 (T): H 8.318 8.318 7.823 0.495 RESID 89 (R): N 121.855 121.855 120.084 1.771 RESID 89 (R): HA 4.077 4.077 4.335 -0.258 RESID 89 (R): CA 59.029 59.029 57.653 1.376 RESID 89 (R): CB 29.273 29.273 29.626 -0.353 RESID 89 (R): H 8.320 8.320 7.669 0.651 RESID 90 (K): N 124.436 124.436 121.479 2.957 RESID 90 (K): HA 3.929 3.929 4.183 -0.254 RESID 90 (K): CA 59.862 59.862 58.934 0.928 RESID 90 (K): H 7.379 7.379 8.164 -0.785 RESID 91 (A): N 121.179 121.179 120.087 1.092 RESID 91 (A): HA 3.492 3.492 3.906 -0.414 RESID 91 (A): CA 55.053 55.053 54.773 0.280 RESID 91 (A): CB 15.445 15.445 17.602 -2.157 RESID 91 (A): H 8.460 8.460 7.884 0.576 RESID 92 (A): N 118.165 118.165 121.543 -3.378 RESID 92 (A): HA 4.124 4.124 4.316 -0.192 RESID 92 (A): CA 54.867 54.867 54.905 -0.038 RESID 92 (A): CB 18.020 18.020 18.555 -0.535 RESID 92 (A): H 7.871 7.871 7.630 0.241 RESID 93 (A): N 123.065 123.065 121.529 1.536 RESID 93 (A): HA 3.990 3.990 4.314 -0.324 RESID 93 (A): CA 55.337 55.337 54.802 0.535 RESID 93 (A): CB 16.621 16.621 18.577 -1.956 RESID 93 (A): H 7.649 7.649 7.737 -0.088 RESID 94 (L): N 117.762 117.762 119.545 -1.783 RESID 94 (L): HA 4.116 4.116 3.877 0.239 RESID 94 (L): CA 57.650 57.650 57.629 0.021 RESID 94 (L): CB 41.802 41.802 41.368 0.434 RESID 94 (L): H 7.847 7.847 8.212 -0.365 RESID 95 (E): N 121.139 121.139 119.235 1.904 RESID 95 (E): HA 3.355 3.355 4.199 -0.844 RESID 95 (E): CA 59.128 59.128 59.589 -0.461 RESID 95 (E): CB 29.393 29.393 29.681 -0.288 RESID 95 (E): H 8.971 8.971 8.319 0.652 RESID 96 (A): N 124.630 124.630 119.823 4.807 RESID 96 (A): HA 3.951 3.951 4.203 -0.252 RESID 96 (A): CA 54.572 54.572 53.637 0.935 RESID 96 (A): CB 17.359 17.359 18.454 -1.095 RESID 96 (A): H 7.890 7.890 7.738 0.152 RESID 97 (M): N 115.484 115.484 116.720 -1.236 RESID 97 (M): HA 3.714 3.714 4.468 -0.754 RESID 97 (M): CA 56.071 56.071 53.869 2.202 RESID 97 (M): CB 33.654 33.654 32.470 1.184 RESID 97 (M): H 7.155 7.155 7.480 -0.325 RESID 98 (K): N 112.882 112.882 114.872 -1.990 RESID 98 (K): HA 2.730 2.730 3.195 -0.465 RESID 98 (K): CA 56.752 56.752 57.412 -0.660 RESID 98 (K): CB 28.120 28.120 29.260 -1.140 RESID 98 (K): H 7.597 7.597 7.600 -0.003 RESID 99 (D): N 120.642 120.642 120.539 0.103 RESID 99 (D): HA 4.837 4.837 4.720 0.117 RESID 99 (D): CA 50.762 50.762 53.300 -2.538 RESID 99 (D): CB 37.679 37.679 39.172 -1.493 RESID 99 (D): H 7.888 7.888 7.987 -0.099 RESID 100 (Y): N 117.948 117.948 119.126 -1.178 RESID 100 (Y): HA 3.945 3.945 4.294 -0.349 RESID 100 (Y): CA 61.934 61.934 60.492 1.442 RESID 100 (Y): CB 37.639 37.639 37.035 0.604 RESID 100 (Y): H 6.984 6.984 7.047 -0.063 RESID 101 (T): N 113.752 113.752 110.417 3.335 RESID 101 (T): HA 4.008 4.008 4.014 -0.006 RESID 101 (T): CA 65.857 65.857 65.648 0.209 RESID 101 (T): CB 67.689 67.689 68.178 -0.489 RESID 101 (T): H 8.543 8.543 8.372 0.171 RESID 102 (K): N 120.641 120.641 121.463 -0.822 RESID 102 (K): HA 4.142 4.142 4.394 -0.252 RESID 102 (K): CA 59.086 59.086 58.109 0.977 RESID 102 (K): CB 32.179 32.179 31.797 0.382 RESID 102 (K): H 7.348 7.348 7.685 -0.337 RESID 103 (A): N 120.302 120.302 122.854 -2.552 RESID 103 (A): HA 3.665 3.665 3.856 -0.191 RESID 103 (A): CA 55.656 55.656 55.260 0.396 RESID 103 (A): CB 18.889 18.889 18.564 0.326 RESID 103 (A): H 8.344 8.344 8.344 -0.000 RESID 104 (M): N 116.430 116.430 115.220 1.210 RESID 104 (M): HA 3.939 3.939 4.524 -0.585 RESID 104 (M): CA 61.020 61.020 58.865 2.155 RESID 104 (M): CB 33.904 33.904 32.289 1.615 RESID 104 (M): H 8.375 8.375 8.244 0.131 RESID 105 (D): N 117.449 117.449 121.004 -3.555 RESID 105 (D): HA 4.510 4.510 4.423 0.087 RESID 105 (D): CA 57.113 57.113 57.443 -0.330 RESID 105 (D): CB 40.209 40.209 40.322 -0.113 RESID 105 (D): H 7.319 7.319 8.031 -0.712 RESID 106 (V): N 121.168 121.168 120.126 1.042 RESID 106 (V): HA 3.750 3.750 3.590 0.160 RESID 106 (V): CA 65.980 65.980 65.436 0.544 RESID 106 (V): CB 30.761 30.761 31.533 -0.772 RESID 106 (V): H 7.825 7.825 7.528 0.297 RESID 107 (Y): N 120.714 120.714 119.255 1.459 RESID 107 (Y): HA 4.271 4.271 4.094 0.177 RESID 107 (Y): CA 62.453 62.453 61.454 0.999 RESID 107 (Y): CB 38.154 38.154 37.542 0.612 RESID 107 (Y): H 9.215 9.215 8.351 0.864 RESID 108 (Q): N 117.293 117.293 118.901 -1.608 RESID 108 (Q): HA 3.833 3.833 3.877 -0.044 RESID 108 (Q): CA 58.702 58.702 58.828 -0.126 RESID 108 (Q): CB 28.245 28.245 28.224 0.021 RESID 108 (Q): H 8.605 8.605 7.704 0.901 RESID 109 (K): N 120.342 120.342 118.393 1.949 RESID 109 (K): HA 4.002 4.002 3.913 0.089 RESID 109 (K): CA 58.537 58.537 58.281 0.256 RESID 109 (K): CB 31.022 31.022 31.639 -0.617 RESID 109 (K): H 7.571 7.571 7.877 -0.306 RESID 110 (A): N 119.851 119.851 122.489 -2.638 RESID 110 (A): HA 3.779 3.779 4.032 -0.253 RESID 110 (A): CA 55.052 55.052 54.936 0.116 RESID 110 (A): CB 17.688 17.688 18.255 -0.567 RESID 110 (A): H 7.693 7.693 7.772 -0.079 RESID 111 (L): N 117.859 117.859 117.717 0.142 RESID 111 (L): HA 4.077 4.077 4.275 -0.198 RESID 111 (L): CA 56.211 56.211 57.022 -0.811 RESID 111 (L): CB 41.809 41.809 41.751 0.058 RESID 111 (L): H 7.811 7.811 8.006 -0.195 RESID 112 (D): N 118.421 118.421 118.517 -0.096 RESID 112 (D): HA 4.251 4.251 4.439 -0.188 RESID 112 (D): CA 55.762 55.762 56.486 -0.723 RESID 112 (D): CB 39.195 39.195 41.203 -2.008 RESID 112 (D): H 8.099 8.099 7.785 0.314 RESID 113 (L): N 120.299 120.299 119.032 1.267 RESID 113 (L): HA 4.157 4.157 4.162 -0.005 RESID 113 (L): CA 56.534 56.534 56.284 0.250 RESID 113 (L): CB 42.479 42.479 42.702 -0.223 RESID 113 (L): H 7.319 7.319 7.580 -0.261 RESID 114 (D): N 118.196 118.196 115.452 2.744 RESID 114 (D): HA 4.638 4.638 4.795 -0.157 RESID 114 (D): CA 53.188 53.188 53.718 -0.530 RESID 114 (D): CB 41.267 41.267 42.907 -1.640 RESID 114 (D): H 8.190 8.190 7.813 0.377 RESID 115 (S): N 121.421 121.421 120.786 0.635 RESID 115 (S): HA 4.272 4.272 4.272 -0.000 RESID 115 (S): CA 60.133 60.133 61.182 -1.049 RESID 115 (S): CB 62.791 62.791 63.242 -0.451 RESID 115 (S): H 8.775 8.775 8.566 0.209 RESID 116 (S): N 116.860 116.860 119.676 -2.816 RESID 116 (S): HA 4.481 4.481 4.267 0.214 RESID 116 (S): CA 57.961 57.961 61.041 -3.080 RESID 116 (S): CB 63.960 63.960 62.806 1.154 RESID 116 (S): H 8.404 8.404 7.963 0.441 RESID 117 (C): N 121.814 121.814 120.231 1.583 RESID 117 (C): HA 4.311 4.311 4.221 0.090 RESID 117 (C): CA 58.972 58.972 60.664 -1.692 RESID 117 (C): CB 25.866 25.866 26.446 -0.580 RESID 117 (C): H 7.401 7.401 7.725 -0.324 RESID 118 (K): N 105.939 105.939 121.452 -15.513 RESID 118 (K): HA 3.972 3.972 3.840 0.132 RESID 118 (K): CA 58.867 58.867 59.129 -0.262 RESID 118 (K): CB 32.356 32.356 31.284 1.073 RESID 118 (K): H 8.647 8.647 8.147 0.500 RESID 119 (E): N 117.724 117.724 117.538 0.186 RESID 119 (E): HA 4.131 4.131 4.056 0.075 RESID 119 (E): CA 59.000 59.000 59.010 -0.010 RESID 119 (E): CB 29.472 29.472 28.924 0.548 RESID 119 (E): H 8.998 8.998 8.247 0.751 RESID 120 (A): N 120.855 120.855 121.649 -0.794 RESID 120 (A): HA 4.368 4.368 4.188 0.180 RESID 120 (A): CA 53.306 53.306 54.283 -0.977 RESID 120 (A): CB 18.113 18.113 18.510 -0.397 RESID 120 (A): H 7.494 7.494 7.981 -0.487 RESID 121 (A): N 123.265 123.265 121.502 1.763 RESID 121 (A): HA 3.995 3.995 3.980 0.015 RESID 121 (A): CA 54.792 54.792 54.816 -0.024 RESID 121 (A): CB 17.804 17.804 18.351 -0.547 RESID 121 (A): H 7.914 7.914 7.535 0.379 RESID 122 (D): N 118.732 118.732 118.201 0.531 RESID 122 (D): HA 4.271 4.271 4.346 -0.075 RESID 122 (D): CA 56.242 56.242 57.155 -0.913 RESID 122 (D): CB 39.115 39.115 40.755 -1.640 RESID 122 (D): H 8.964 8.964 8.213 0.751 RESID 123 (G): N 108.568 108.568 107.372 1.196 RESID 123 (G): CA 46.614 46.614 46.500 0.114 RESID 123 (G): H 7.572 7.572 7.367 0.205 RESID 124 (Y): N 122.944 122.944 122.862 0.082 RESID 124 (Y): HA 3.614 3.614 3.927 -0.313 RESID 124 (Y): CA 63.184 63.184 60.230 2.954 RESID 124 (Y): CB 37.897 37.897 38.123 -0.227 RESID 124 (Y): H 8.162 8.162 7.567 0.595 RESID 125 (Q): N 115.988 115.988 117.595 -1.607 RESID 125 (Q): HA 3.875 3.875 3.589 0.286 RESID 125 (Q): CA 58.620 58.620 58.816 -0.196 RESID 125 (Q): CB 28.137 28.137 27.838 0.299 RESID 125 (Q): H 7.510 7.510 7.894 -0.384 RESID 126 (R): N 118.626 118.626 120.041 -1.415 RESID 126 (R): HA 3.933 3.933 4.011 -0.078 RESID 126 (R): CA 59.817 59.817 58.814 1.003 RESID 126 (R): CB 31.092 31.092 29.651 1.441 RESID 126 (R): H 8.139 8.139 7.759 0.380 RESID 127 (C): N 116.985 116.985 117.565 -0.580 RESID 127 (C): HA 3.889 3.889 4.029 -0.140 RESID 127 (C): CA 63.963 63.963 62.951 1.012 RESID 127 (C): CB 27.766 27.766 27.509 0.258 RESID 127 (C): H 8.097 8.097 7.677 0.420 RESID 128 (M): N 120.493 120.493 119.159 1.334 RESID 128 (M): HA 3.989 3.989 3.852 0.137 RESID 128 (M): CA 58.420 58.420 58.690 -0.270 RESID 128 (M): CB 31.539 31.539 31.887 -0.348 RESID 128 (M): H 8.163 8.163 7.992 0.171 RESID 129 (M): N 115.583 115.583 115.833 -0.250 RESID 129 (M): HA 4.211 4.211 4.304 -0.093 RESID 129 (M): CA 56.677 56.677 57.566 -0.888 RESID 129 (M): CB 31.951 31.951 32.527 -0.576 RESID 129 (M): H 7.723 7.723 7.474 0.249 RESID 130 (A): N 121.061 121.061 121.394 -0.333 RESID 130 (A): HA 3.908 3.908 3.956 -0.048 RESID 130 (A): CA 53.080 53.080 54.194 -1.114 RESID 130 (A): CB 16.504 16.504 18.018 -1.514 RESID 130 (A): H 7.458 7.458 7.343 0.115 RESID 131 (Q): N 114.560 114.560 116.313 -1.753 RESID 131 (Q): HA 4.006 4.006 4.153 -0.147 RESID 131 (Q): CA 56.803 56.803 57.920 -1.117 RESID 131 (Q): CB 29.105 29.105 28.990 0.115 RESID 131 (Q): H 7.214 7.214 7.186 0.028 RESID 132 (Y): N 117.856 117.856 117.846 0.010 RESID 132 (Y): HA 4.642 4.642 4.701 -0.059 RESID 132 (Y): CA 57.558 57.558 55.301 2.257 RESID 132 (Y): CB 38.312 38.312 36.699 1.613 RESID 132 (Y): H 7.545 7.545 7.322 0.223 N HA C CA CB H RESID 3 (H): 0.370 0.032 ----- ----- -1.581 0.798 RESID 4 (H): -1.823 0.093 ----- -0.268 -2.043 0.888 RESID 5 (H): -5.348 0.267 ----- -1.284 -0.762 -0.296 RESID 6 (H): -4.441 -0.066 ----- -1.086 -1.293 0.204 RESID 7 (H): -3.778 0.041 ----- -2.339 -2.341 -0.198 RESID 8 (H): -2.726 0.009 ----- -1.677 0.432 0.126 RESID 9 (S): 0.685 0.056 ----- -0.167 -0.678 0.505 RESID 10 (H): -0.898 0.110 ----- ----- ----- 0.028 RESID 11 (M): -1.151 0.198 ----- -2.675 -0.156 -0.017 RESID 12 (N): 6.615 -0.140 ----- -0.135 -2.458 0.925 RESID 13 (P): ----- -0.028 ----- -1.291 -0.494 ----- RESID 14 (D): 2.701 -0.152 ----- 0.128 -1.563 0.464 RESID 15 (L): -2.638 0.062 ----- -1.191 -0.546 -0.560 RESID 16 (A): 1.138 0.052 ----- -1.316 -0.624 0.329 RESID 17 (L): 3.613 -0.138 ----- -1.429 -0.589 0.100 RESID 18 (M): 0.117 -0.070 ----- -0.658 0.317 0.407 RESID 19 (V): 0.156 0.007 ----- -1.029 0.273 0.061 RESID 20 (K): 4.773 -0.292 ----- -0.705 0.091 0.655 RESID 21 (N): -0.941 0.077 ----- -2.434 -0.923 0.558 RESID 22 (K): 2.863 -0.163 ----- -0.787 -0.164 0.665 RESID 23 (G): -0.736 ----- ----- 0.943 ----- 0.529 RESID 24 (N): -0.897 0.045 ----- -1.027 -1.230 0.176 RESID 25 (E): 1.450 -0.014 ----- -0.556 -0.699 0.240 RESID 26 (C): -1.593 -0.042 ----- 0.174 0.038 -0.102 RESID 27 (F): 0.881 -0.257 ----- -0.439 1.172 0.943 RESID 28 (Q): 2.485 -0.042 ----- 0.296 0.132 0.245 RESID 29 (K): -0.731 -0.034 ----- 0.454 0.206 -0.020 RESID 30 (G): 0.337 ----- ----- -0.308 ----- -0.271 RESID 31 (D): -2.867 -0.214 ----- -2.028 -0.300 -0.241 RESID 32 (Y): -2.867 -0.277 ----- -0.401 ----- -0.582 RESID 33 (P): ----- -0.077 ----- 0.712 -0.499 ----- RESID 34 (Q): -1.516 0.005 ----- -0.191 0.716 -1.331 RESID 35 (A): -0.296 0.380 ----- 0.981 0.285 0.670 RESID 36 (M): 0.263 -0.102 ----- 0.088 -1.826 0.807 RESID 37 (K): 3.237 -0.153 ----- -0.096 0.073 -0.015 RESID 38 (H): -0.185 0.058 ----- 0.360 -1.904 0.102 RESID 39 (Y): 1.023 0.005 ----- 1.347 -0.767 1.211 RESID 40 (T): 0.429 -0.042 ----- 0.601 0.188 0.461 RESID 41 (E): 1.932 -0.102 ----- -0.252 -0.228 -0.443 RESID 42 (A): -0.211 -0.129 ----- 0.619 -0.144 0.927 RESID 43 (I): 4.005 -0.307 ----- 0.656 1.028 0.408 RESID 44 (K): 0.060 -0.167 ----- 0.834 0.057 0.100 RESID 45 (R): -1.727 -0.213 ----- 0.764 -0.990 -0.421 RESID 46 (N): -1.182 -0.076 ----- -0.143 -0.787 -0.131 RESID 47 (P): ----- -0.041 ----- -0.347 -0.204 ----- RESID 48 (K): 0.802 0.266 ----- -1.340 -0.918 0.079 RESID 49 (D): -2.037 0.090 ----- -1.009 -0.913 -0.288 RESID 50 (A): -1.663 -0.148 ----- 0.978 1.300 0.191 RESID 51 (K): -4.386 -0.174 ----- 0.917 -0.010 0.097 RESID 52 (L): -3.444 -0.196 ----- -0.076 1.100 -0.175 RESID 53 (Y): -1.551 -0.128 ----- 0.045 0.159 -0.545 RESID 54 (S): -0.373 -0.285 ----- 1.518 -0.381 -0.331 RESID 55 (N): -0.844 -0.152 ----- -0.194 -1.724 0.014 RESID 56 (R): 3.676 0.255 ----- 2.558 -0.272 1.005 RESID 57 (A): 0.242 0.043 ----- 1.315 1.470 1.529 RESID 58 (A): -0.011 0.104 ----- 0.448 -0.227 -0.191 RESID 59 (C): 0.036 -0.184 ----- 1.128 -1.069 0.095 RESID 60 (Y): -1.464 0.089 ----- 1.439 1.024 0.677 RESID 61 (T): 4.923 1.297 ----- 2.046 -0.215 0.843 RESID 62 (K): 0.841 -0.309 ----- -0.878 -1.153 -0.345 RESID 63 (L): -0.720 -0.140 ----- -0.839 -0.535 -0.109 RESID 64 (L): -1.361 -1.301 ----- -1.466 -1.843 -0.245 RESID 65 (E): 0.507 -0.076 ----- -1.704 -0.198 -0.133 RESID 66 (F): -2.425 -0.082 ----- -1.382 -0.593 -1.077 RESID 67 (Q): -0.387 -0.073 ----- -0.203 -1.114 -0.077 RESID 68 (L): 0.955 -0.444 ----- 0.909 -3.062 -0.417 RESID 69 (A): -0.418 -0.174 ----- 0.989 -0.002 -0.016 RESID 70 (L): -0.111 -0.185 ----- 0.768 -1.016 0.549 RESID 71 (K): 1.539 -0.186 ----- -0.177 ----- 0.159 RESID 72 (D): 1.443 -0.151 ----- -0.310 -0.736 -1.028 RESID 73 (C): 0.050 -0.410 ----- 4.069 -1.728 0.835 RESID 74 (E): -3.057 -0.242 ----- -0.646 -1.170 -0.081 RESID 75 (E): 0.253 -0.128 ----- -0.456 -2.268 -0.768 RESID 76 (C): -0.876 -0.012 ----- 3.350 0.485 0.497 RESID 77 (I): -1.578 -0.549 ----- 0.116 0.668 0.716 RESID 78 (Q): 0.049 -0.202 ----- 0.576 -0.568 -0.009 RESID 79 (L): -0.446 -0.214 ----- 0.756 0.849 0.711 RESID 80 (E): -0.023 0.083 ----- 0.006 -1.306 0.301 RESID 81 (P): ----- -0.034 ----- 0.728 -0.248 ----- RESID 82 (T): -1.613 0.154 ----- 0.299 0.295 0.122 RESID 83 (F): 3.569 0.488 ----- 0.024 0.679 0.393 RESID 84 (I): 5.589 0.147 ----- -0.552 0.066 1.161 RESID 85 (K): -3.902 0.350 ----- -2.531 -0.045 -2.448 RESID 86 (G): -4.059 ----- ----- 1.415 ----- -1.356 RESID 87 (Y): -5.075 -0.283 ----- -0.287 0.709 -0.508 RESID 88 (T): -5.497 0.107 ----- -0.241 -2.030 0.495 RESID 89 (R): 1.771 -0.258 ----- 1.376 -0.353 0.651 RESID 90 (K): 2.957 -0.254 ----- 0.928 ----- -0.785 RESID 91 (A): 1.092 -0.414 ----- 0.280 -2.157 0.576 RESID 92 (A): -3.378 -0.192 ----- -0.038 -0.535 0.241 RESID 93 (A): 1.536 -0.324 ----- 0.535 -1.956 -0.088 RESID 94 (L): -1.783 0.239 ----- 0.021 0.434 -0.365 RESID 95 (E): 1.904 -0.844 ----- -0.461 -0.288 0.652 RESID 96 (A): 4.807 -0.252 ----- 0.935 -1.095 0.152 RESID 97 (M): -1.236 -0.754 ----- 2.202 1.184 -0.325 RESID 98 (K): -1.990 -0.465 ----- -0.660 -1.140 -0.003 RESID 99 (D): 0.103 0.117 ----- -2.538 -1.493 -0.099 RESID 100 (Y): -1.178 -0.349 ----- 1.442 0.604 -0.063 RESID 101 (T): 3.335 -0.006 ----- 0.209 -0.489 0.171 RESID 102 (K): -0.822 -0.252 ----- 0.977 0.382 -0.337 RESID 103 (A): -2.552 -0.191 ----- 0.396 0.326 -0.000 RESID 104 (M): 1.210 -0.585 ----- 2.155 1.615 0.131 RESID 105 (D): -3.555 0.087 ----- -0.330 -0.113 -0.712 RESID 106 (V): 1.042 0.160 ----- 0.544 -0.772 0.297 RESID 107 (Y): 1.459 0.177 ----- 0.999 0.612 0.864 RESID 108 (Q): -1.608 -0.044 ----- -0.126 0.021 0.901 RESID 109 (K): 1.949 0.089 ----- 0.256 -0.617 -0.306 RESID 110 (A): -2.638 -0.253 ----- 0.116 -0.567 -0.079 RESID 111 (L): 0.142 -0.198 ----- -0.811 0.058 -0.195 RESID 112 (D): -0.096 -0.188 ----- -0.723 -2.008 0.314 RESID 113 (L): 1.267 -0.005 ----- 0.250 -0.223 -0.261 RESID 114 (D): 2.744 -0.157 ----- -0.530 -1.640 0.377 RESID 115 (S): 0.635 -0.000 ----- -1.049 -0.451 0.209 RESID 116 (S): -2.816 0.214 ----- -3.080 1.154 0.441 RESID 117 (C): 1.583 0.090 ----- -1.692 -0.580 -0.324 RESID 118 (K): -15.513 0.132 ----- -0.262 1.073 0.500 RESID 119 (E): 0.186 0.075 ----- -0.010 0.548 0.751 RESID 120 (A): -0.794 0.180 ----- -0.977 -0.397 -0.487 RESID 121 (A): 1.763 0.015 ----- -0.024 -0.547 0.379 RESID 122 (D): 0.531 -0.075 ----- -0.913 -1.640 0.751 RESID 123 (G): 1.196 ----- ----- 0.114 ----- 0.205 RESID 124 (Y): 0.082 -0.313 ----- 2.954 -0.227 0.595 RESID 125 (Q): -1.607 0.286 ----- -0.196 0.299 -0.384 RESID 126 (R): -1.415 -0.078 ----- 1.003 1.441 0.380 RESID 127 (C): -0.580 -0.140 ----- 1.012 0.258 0.420 RESID 128 (M): 1.334 0.137 ----- -0.270 -0.348 0.171 RESID 129 (M): -0.250 -0.093 ----- -0.888 -0.576 0.249 RESID 130 (A): -0.333 -0.048 ----- -1.114 -1.514 0.115 RESID 131 (Q): -1.753 -0.147 ----- -1.117 0.115 0.028 RESID 132 (Y): 0.010 -0.059 ----- 2.257 1.613 0.223 DATA CS_STAT_INFO N RMS: 2.636 ppm Count: 127 Average Difference: 0.273 +/- 2.633 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 136 Average Difference: 0.102 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 129 Average Difference: 0.019 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 122 Average Difference: 0.388 +/- 0.960 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 127 Average Difference: -0.121 +/- 0.558 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 112.484 -2.498 RESID 2 (G): CA 44.810 44.810 45.510 -0.700 RESID 2 (G): H 8.520 8.520 8.796 -0.276 RESID 3 (H): N 117.442 117.442 122.276 -4.834 RESID 3 (H): HA 4.620 4.620 4.639 -0.019 RESID 3 (H): CB 28.428 28.428 30.761 -2.333 RESID 3 (H): H 8.406 8.406 8.183 0.223 RESID 4 (H): N 118.932 118.932 119.926 -0.994 RESID 4 (H): HA 4.628 4.628 4.443 0.185 RESID 4 (H): CA 54.907 54.907 56.341 -1.434 RESID 4 (H): CB 28.198 28.198 29.645 -1.448 RESID 4 (H): H 8.552 8.552 7.751 0.801 RESID 5 (H): N 119.580 119.580 119.052 0.528 RESID 5 (H): HA 4.648 4.648 4.150 0.498 RESID 5 (H): CA 55.133 55.133 56.171 -1.038 RESID 5 (H): CB 28.761 28.761 29.244 -0.483 RESID 5 (H): H 8.615 8.615 7.846 0.769 RESID 6 (H): N 121.369 121.369 124.576 -3.207 RESID 6 (H): HA 4.648 4.648 4.258 0.390 RESID 6 (H): CA 54.949 54.949 55.128 -0.179 RESID 6 (H): CB 29.100 29.100 29.525 -0.425 RESID 6 (H): H 8.732 8.732 7.752 0.980 RESID 7 (H): N 120.276 120.276 126.436 -6.160 RESID 7 (H): HA 4.642 4.642 4.830 -0.188 RESID 7 (H): CA 55.147 55.147 55.652 -0.505 RESID 7 (H): CB 28.825 28.825 28.246 0.579 RESID 7 (H): H 8.708 8.708 8.668 0.040 RESID 8 (H): N 120.007 120.007 120.785 -0.778 RESID 8 (H): HA 4.696 4.696 4.550 0.146 RESID 8 (H): CA 54.861 54.861 54.009 0.852 RESID 8 (H): CB 28.696 28.696 30.746 -2.050 RESID 8 (H): H 8.708 8.708 7.988 0.720 RESID 9 (S): N 117.977 117.977 116.525 1.452 RESID 9 (S): HA 4.404 4.404 4.369 0.035 RESID 9 (S): CA 57.718 57.718 59.324 -1.606 RESID 9 (S): CB 63.246 63.246 62.160 1.086 RESID 9 (S): H 8.535 8.535 8.723 -0.188 RESID 10 (H): N 120.441 120.441 126.914 -6.473 RESID 10 (H): HA 4.695 4.695 4.657 0.038 RESID 10 (H): H 8.744 8.744 8.450 0.294 RESID 11 (M): N 122.004 122.004 119.909 2.095 RESID 11 (M): HA 4.427 4.427 4.052 0.375 RESID 11 (M): CA 54.665 54.665 58.025 -3.360 RESID 11 (M): CB 32.913 32.913 31.215 1.698 RESID 11 (M): H 8.443 8.443 8.760 -0.317 RESID 12 (N): N 121.852 121.852 119.178 2.674 RESID 12 (N): HA 4.937 4.937 5.143 -0.206 RESID 12 (N): CA 51.380 51.380 51.394 -0.014 RESID 12 (N): CB 38.313 38.313 39.757 -1.444 RESID 12 (N): H 8.631 8.631 8.309 0.322 RESID 13 (P): HA 4.360 4.360 4.559 -0.199 RESID 13 (P): CA 63.149 63.149 64.756 -1.607 RESID 13 (P): CB 31.752 31.752 32.149 -0.397 RESID 14 (D): N 119.643 119.643 114.278 5.365 RESID 14 (D): HA 4.543 4.543 4.683 -0.140 RESID 14 (D): CA 54.028 54.028 53.947 0.081 RESID 14 (D): CB 39.762 39.762 41.982 -2.220 RESID 14 (D): H 8.344 8.344 7.823 0.521 RESID 15 (L): N 123.333 123.333 126.470 -3.137 RESID 15 (L): HA 4.149 4.149 4.073 0.076 RESID 15 (L): CA 56.443 56.443 57.749 -1.306 RESID 15 (L): CB 41.376 41.376 41.972 -0.596 RESID 15 (L): H 8.119 8.119 8.671 -0.552 RESID 16 (A): N 121.879 121.879 120.328 1.551 RESID 16 (A): HA 4.114 4.114 4.096 0.018 RESID 16 (A): CA 53.370 53.370 54.556 -1.185 RESID 16 (A): CB 18.048 18.048 18.695 -0.647 RESID 16 (A): H 8.212 8.212 7.944 0.268 RESID 17 (L): N 118.990 118.990 116.377 2.613 RESID 17 (L): HA 4.139 4.139 4.325 -0.186 RESID 17 (L): CA 56.109 56.109 57.619 -1.510 RESID 17 (L): CB 41.376 41.376 42.077 -0.701 RESID 17 (L): H 7.719 7.719 7.677 0.042 RESID 18 (M): N 118.534 118.534 118.147 0.387 RESID 18 (M): HA 4.274 4.274 4.279 -0.004 RESID 18 (M): CA 56.497 56.497 57.291 -0.794 RESID 18 (M): CB 31.787 31.787 31.164 0.623 RESID 18 (M): H 7.996 7.996 7.652 0.344 RESID 19 (V): N 119.243 119.243 119.417 -0.174 RESID 19 (V): HA 3.833 3.833 3.826 0.007 RESID 19 (V): CA 63.734 63.734 65.013 -1.280 RESID 19 (V): CB 31.656 31.656 31.578 0.078 RESID 19 (V): H 7.915 7.915 7.559 0.356 RESID 20 (K): N 123.321 123.321 118.450 4.871 RESID 20 (K): HA 3.977 3.977 4.150 -0.173 RESID 20 (K): CA 58.343 58.343 59.367 -1.024 RESID 20 (K): CB 31.996 31.996 31.798 0.198 RESID 20 (K): H 8.139 8.139 7.787 0.352 RESID 21 (N): N 118.732 118.732 119.718 -0.986 RESID 21 (N): HA 4.578 4.578 4.548 0.030 RESID 21 (N): CA 54.240 54.240 56.095 -1.855 RESID 21 (N): CB 37.739 37.739 38.161 -0.422 RESID 21 (N): H 8.349 8.349 7.913 0.436 RESID 22 (K): N 121.941 121.941 120.510 1.431 RESID 22 (K): HA 4.024 4.024 4.347 -0.323 RESID 22 (K): CA 58.310 58.310 58.315 -0.005 RESID 22 (K): CB 31.519 31.519 31.377 0.142 RESID 22 (K): H 8.185 8.185 7.352 0.833 RESID 23 (G): N 107.792 107.792 107.843 -0.051 RESID 23 (G): CA 47.766 47.766 46.546 1.220 RESID 23 (G): H 8.336 8.336 8.148 0.188 RESID 24 (N): N 120.049 120.049 120.825 -0.776 RESID 24 (N): HA 4.584 4.584 4.697 -0.113 RESID 24 (N): CA 55.201 55.201 56.023 -0.822 RESID 24 (N): CB 37.570 37.570 38.953 -1.383 RESID 24 (N): H 8.337 8.337 7.967 0.370 RESID 25 (E): N 121.510 121.510 119.539 1.971 RESID 25 (E): HA 4.047 4.047 4.103 -0.056 RESID 25 (E): CA 58.976 58.976 59.066 -0.090 RESID 25 (E): CB 29.103 29.103 29.412 -0.309 RESID 25 (E): H 8.366 8.366 8.078 0.288 RESID 26 (C): N 116.512 116.512 118.543 -2.031 RESID 26 (C): HA 4.102 4.102 4.018 0.084 RESID 26 (C): CA 63.004 63.004 63.248 -0.244 RESID 26 (C): CB 26.256 26.256 26.013 0.243 RESID 26 (C): H 8.092 8.092 7.914 0.178 RESID 27 (F): N 122.066 122.066 120.231 1.835 RESID 27 (F): HA 3.752 3.752 4.514 -0.762 RESID 27 (F): CA 61.480 61.480 60.724 0.756 RESID 27 (F): CB 39.902 39.902 39.072 0.830 RESID 27 (F): H 8.756 8.756 7.753 1.003 RESID 28 (Q): N 119.430 119.430 118.507 0.923 RESID 28 (Q): HA 4.016 4.016 4.027 -0.011 RESID 28 (Q): CA 58.125 58.125 57.997 0.128 RESID 28 (Q): CB 28.210 28.210 27.846 0.363 RESID 28 (Q): H 8.574 8.574 8.049 0.525 RESID 29 (K): N 116.011 116.011 118.260 -2.249 RESID 29 (K): HA 4.244 4.244 4.280 -0.036 RESID 29 (K): CA 56.098 56.098 55.636 0.462 RESID 29 (K): CB 32.536 32.536 32.363 0.173 RESID 29 (K): H 7.410 7.410 7.572 -0.162 RESID 30 (G): N 107.636 107.636 107.534 0.102 RESID 30 (G): CA 44.583 44.583 44.826 -0.243 RESID 30 (G): H 7.566 7.566 7.858 -0.292 RESID 31 (D): N 120.587 120.587 121.413 -0.826 RESID 31 (D): HA 4.668 4.668 4.838 -0.170 RESID 31 (D): CA 51.041 51.041 55.210 -4.169 RESID 31 (D): CB 38.718 38.718 41.477 -2.759 RESID 31 (D): H 7.826 7.826 7.610 0.216 RESID 32 (Y): N 120.190 120.190 122.735 -2.545 RESID 32 (Y): HA 3.772 3.772 5.000 -1.228 RESID 32 (Y): CA 62.254 62.254 61.248 1.006 RESID 32 (Y): H 7.313 7.313 8.918 -1.605 RESID 33 (P): HA 4.220 4.220 4.407 -0.187 RESID 33 (P): CA 66.355 66.355 65.530 0.825 RESID 33 (P): CB 31.287 31.287 31.901 -0.615 RESID 34 (Q): N 115.797 115.797 116.682 -0.885 RESID 34 (Q): HA 3.925 3.925 3.953 -0.028 RESID 34 (Q): CA 58.164 58.164 59.246 -1.083 RESID 34 (Q): CB 28.378 28.378 27.408 0.970 RESID 34 (Q): H 7.278 7.278 9.002 -1.724 RESID 35 (A): N 121.852 121.852 121.221 0.631 RESID 35 (A): HA 4.072 4.072 4.044 0.028 RESID 35 (A): CA 55.597 55.597 54.872 0.725 RESID 35 (A): CB 18.545 18.545 17.931 0.614 RESID 35 (A): H 8.376 8.376 8.482 -0.106 RESID 36 (M): N 116.867 116.867 117.434 -0.567 RESID 36 (M): HA 3.887 3.887 4.134 -0.247 RESID 36 (M): CA 59.400 59.400 58.838 0.562 RESID 36 (M): CB 30.626 30.626 32.413 -1.787 RESID 36 (M): H 8.538 8.538 7.583 0.955 RESID 37 (K): N 122.037 122.037 119.001 3.036 RESID 37 (K): HA 3.912 3.912 3.977 -0.065 RESID 37 (K): CA 59.225 59.225 59.242 -0.017 RESID 37 (K): CB 32.196 32.196 32.097 0.099 RESID 37 (K): H 7.599 7.599 7.625 -0.026 RESID 38 (H): N 117.718 117.718 118.003 -0.285 RESID 38 (H): HA 4.635 4.635 4.675 -0.040 RESID 38 (H): CA 58.000 58.000 58.434 -0.434 RESID 38 (H): CB 28.000 28.000 29.554 -1.554 RESID 38 (H): H 7.908 7.908 7.822 0.086 RESID 39 (Y): N 118.987 118.987 117.958 1.029 RESID 39 (Y): HA 4.465 4.465 4.448 0.017 RESID 39 (Y): CA 60.253 60.253 60.158 0.095 RESID 39 (Y): CB 36.791 36.791 37.592 -0.801 RESID 39 (Y): H 9.156 9.156 7.939 1.217 RESID 40 (T): N 117.147 117.147 116.942 0.205 RESID 40 (T): HA 3.872 3.872 3.874 -0.002 RESID 40 (T): CA 67.449 67.449 67.118 0.331 RESID 40 (T): CB 68.728 68.728 68.454 0.274 RESID 40 (T): H 8.476 8.476 7.901 0.575 RESID 41 (E): N 122.067 122.067 120.610 1.457 RESID 41 (E): HA 3.979 3.979 4.049 -0.070 RESID 41 (E): CA 58.745 58.745 59.079 -0.334 RESID 41 (E): CB 28.723 28.723 29.129 -0.406 RESID 41 (E): H 7.762 7.762 8.072 -0.310 RESID 42 (A): N 122.040 122.040 122.393 -0.353 RESID 42 (A): HA 3.969 3.969 4.118 -0.149 RESID 42 (A): CA 55.169 55.169 54.556 0.613 RESID 42 (A): CB 18.370 18.370 18.502 -0.132 RESID 42 (A): H 8.191 8.191 7.352 0.839 RESID 43 (I): N 122.662 122.662 118.765 3.897 RESID 43 (I): HA 3.316 3.316 3.723 -0.407 RESID 43 (I): CA 64.598 64.598 63.846 0.752 RESID 43 (I): CB 38.487 38.487 37.335 1.152 RESID 43 (I): H 8.427 8.427 7.931 0.496 RESID 44 (K): N 117.349 117.349 117.962 -0.613 RESID 44 (K): HA 3.941 3.941 4.011 -0.070 RESID 44 (K): CA 58.701 58.701 58.328 0.373 RESID 44 (K): CB 31.991 31.991 31.931 0.060 RESID 44 (K): H 7.473 7.473 7.450 0.023 RESID 45 (R): N 114.723 114.723 116.261 -1.538 RESID 45 (R): HA 4.173 4.173 4.248 -0.075 RESID 45 (R): CA 57.406 57.406 57.157 0.249 RESID 45 (R): CB 30.337 30.337 30.842 -0.505 RESID 45 (R): H 7.150 7.150 7.606 -0.456 RESID 46 (N): N 115.919 115.919 116.441 -0.522 RESID 46 (N): HA 5.073 5.073 5.102 -0.029 RESID 46 (N): CA 51.157 51.157 50.723 0.434 RESID 46 (N): CB 38.631 38.631 39.244 -0.613 RESID 46 (N): H 7.885 7.885 8.069 -0.184 RESID 47 (P): HA 4.732 4.732 4.798 -0.066 RESID 47 (P): CA 64.205 64.205 64.222 -0.017 RESID 47 (P): CB 31.954 31.954 31.872 0.082 RESID 48 (K): N 118.494 118.494 115.134 3.360 RESID 48 (K): HA 4.635 4.635 4.351 0.284 RESID 48 (K): CA 55.000 55.000 55.255 -0.255 RESID 48 (K): CB 31.427 31.427 32.448 -1.021 RESID 48 (K): H 8.154 8.154 8.120 0.034 RESID 49 (D): N 119.387 119.387 122.728 -3.341 RESID 49 (D): HA 4.690 4.690 4.915 -0.225 RESID 49 (D): CA 52.878 52.878 52.846 0.032 RESID 49 (D): CB 40.026 40.026 41.104 -1.078 RESID 49 (D): H 7.317 7.317 7.689 -0.372 RESID 50 (A): N 128.206 128.206 125.624 2.582 RESID 50 (A): HA 4.041 4.041 3.889 0.152 RESID 50 (A): CA 55.564 55.564 54.831 0.733 RESID 50 (A): CB 20.090 20.090 18.350 1.740 RESID 50 (A): H 8.466 8.466 8.049 0.417 RESID 51 (K): N 113.628 113.628 116.138 -2.510 RESID 51 (K): HA 3.877 3.877 4.483 -0.606 RESID 51 (K): CA 59.314 59.314 58.420 0.894 RESID 51 (K): CB 31.320 31.320 31.263 0.057 RESID 51 (K): H 7.985 7.985 8.087 -0.102 RESID 52 (L): N 117.207 117.207 120.257 -3.050 RESID 52 (L): HA 3.672 3.672 3.961 -0.289 RESID 52 (L): CA 57.278 57.278 57.324 -0.046 RESID 52 (L): CB 42.092 42.092 41.159 0.933 RESID 52 (L): H 7.323 7.323 7.664 -0.341 RESID 53 (Y): N 116.167 116.167 117.547 -1.380 RESID 53 (Y): HA 3.878 3.878 4.017 -0.139 RESID 53 (Y): CA 61.573 61.573 61.568 0.005 RESID 53 (Y): CB 38.147 38.147 37.761 0.386 RESID 53 (Y): H 6.955 6.955 7.780 -0.825 RESID 54 (S): N 112.799 112.799 113.974 -1.175 RESID 54 (S): HA 3.976 3.976 4.136 -0.160 RESID 54 (S): CA 61.200 61.200 60.608 0.592 RESID 54 (S): CB 62.184 62.184 62.694 -0.510 RESID 54 (S): H 7.661 7.661 8.215 -0.554 RESID 55 (N): N 119.126 119.126 120.094 -0.968 RESID 55 (N): HA 4.099 4.099 4.155 -0.056 RESID 55 (N): CA 55.241 55.241 55.402 -0.161 RESID 55 (N): CB 36.277 36.277 37.025 -0.748 RESID 55 (N): H 7.729 7.729 7.254 0.475 RESID 56 (R): N 122.589 122.589 120.182 2.407 RESID 56 (R): HA 4.133 4.133 3.620 0.513 RESID 56 (R): CA 61.560 61.560 59.406 2.154 RESID 56 (R): CB 29.069 29.069 29.891 -0.822 RESID 56 (R): H 8.329 8.329 7.298 1.031 RESID 57 (A): N 122.569 122.569 121.005 1.564 RESID 57 (A): HA 4.260 4.260 4.280 -0.020 RESID 57 (A): CA 56.075 56.075 54.906 1.169 RESID 57 (A): CB 19.889 19.889 18.385 1.504 RESID 57 (A): H 8.857 8.857 7.849 1.008 RESID 58 (A): N 120.015 120.015 120.472 -0.457 RESID 58 (A): HA 4.083 4.083 4.090 -0.007 RESID 58 (A): CA 55.050 55.050 54.598 0.452 RESID 58 (A): CB 17.824 17.824 18.013 -0.189 RESID 58 (A): H 7.574 7.574 7.829 -0.255 RESID 59 (C): N 117.074 117.074 117.641 -0.567 RESID 59 (C): HA 4.062 4.062 4.172 -0.110 RESID 59 (C): CA 63.245 63.245 62.091 1.154 RESID 59 (C): CB 26.827 26.827 27.697 -0.870 RESID 59 (C): H 7.523 7.523 7.208 0.315 RESID 60 (Y): N 118.554 118.554 119.367 -0.813 RESID 60 (Y): HA 4.287 4.287 4.104 0.183 RESID 60 (Y): CA 60.904 60.904 60.106 0.798 RESID 60 (Y): CB 38.277 38.277 37.407 0.870 RESID 60 (Y): H 8.684 8.684 8.150 0.534 RESID 61 (T): N 116.951 116.951 111.841 5.110 RESID 61 (T): HA 4.264 4.264 2.749 1.515 RESID 61 (T): CA 67.645 67.645 65.216 2.429 RESID 61 (T): CB 67.784 67.784 68.187 -0.403 RESID 61 (T): H 8.572 8.572 7.758 0.814 RESID 62 (K): N 122.578 122.578 122.123 0.455 RESID 62 (K): HA 3.924 3.924 4.148 -0.224 RESID 62 (K): CA 57.206 57.206 58.538 -1.332 RESID 62 (K): CB 30.794 30.794 32.180 -1.386 RESID 62 (K): H 7.410 7.410 7.699 -0.289 RESID 63 (L): N 117.404 117.404 118.712 -1.308 RESID 63 (L): HA 4.216 4.216 4.284 -0.068 RESID 63 (L): CA 54.045 54.045 55.173 -1.128 RESID 63 (L): CB 41.643 41.643 42.275 -0.632 RESID 63 (L): H 7.397 7.397 7.572 -0.175 RESID 64 (L): N 113.668 113.668 114.540 -0.872 RESID 64 (L): HA 2.970 2.970 4.215 -1.245 RESID 64 (L): CA 54.818 54.818 56.401 -1.583 RESID 64 (L): CB 37.251 37.251 39.210 -1.959 RESID 64 (L): H 7.457 7.457 7.635 -0.178 RESID 65 (E): N 120.636 120.636 119.949 0.687 RESID 65 (E): HA 4.403 4.403 4.417 -0.014 RESID 65 (E): CA 53.230 53.230 55.042 -1.812 RESID 65 (E): CB 27.090 27.090 27.199 -0.109 RESID 65 (E): H 8.085 8.085 8.267 -0.182 RESID 66 (F): N 118.292 118.292 120.486 -2.194 RESID 66 (F): HA 4.026 4.026 4.088 -0.062 RESID 66 (F): CA 60.989 60.989 62.149 -1.160 RESID 66 (F): CB 38.283 38.283 38.680 -0.397 RESID 66 (F): H 6.812 6.812 7.809 -0.997 RESID 67 (Q): N 117.166 117.166 117.550 -0.384 RESID 67 (Q): HA 3.983 3.983 4.011 -0.028 RESID 67 (Q): CA 58.678 58.678 58.803 -0.125 RESID 67 (Q): CB 26.844 26.844 27.963 -1.119 RESID 67 (Q): H 8.589 8.589 8.531 0.058 RESID 68 (L): N 119.871 119.871 119.627 0.244 RESID 68 (L): HA 3.766 3.766 3.935 -0.169 RESID 68 (L): CA 57.475 57.475 57.022 0.453 RESID 68 (L): CB 38.020 38.020 40.819 -2.799 RESID 68 (L): H 7.422 7.422 7.810 -0.388 RESID 69 (A): N 121.380 121.380 121.487 -0.107 RESID 69 (A): HA 4.133 4.133 4.191 -0.058 RESID 69 (A): CA 55.828 55.828 54.904 0.924 RESID 69 (A): CB 18.507 18.507 18.449 0.058 RESID 69 (A): H 7.871 7.871 7.664 0.207 RESID 70 (L): N 118.569 118.569 118.841 -0.272 RESID 70 (L): HA 3.814 3.814 3.967 -0.153 RESID 70 (L): CA 58.579 58.579 57.594 0.985 RESID 70 (L): CB 40.926 40.926 42.023 -1.097 RESID 70 (L): H 8.519 8.519 7.939 0.580 RESID 71 (K): N 119.700 119.700 118.147 1.553 RESID 71 (K): HA 3.977 3.977 3.901 0.076 RESID 71 (K): CA 59.195 59.195 59.450 -0.256 RESID 71 (K): H 7.619 7.619 8.056 -0.437 RESID 72 (D): N 121.506 121.506 120.129 1.377 RESID 72 (D): HA 4.614 4.614 4.390 0.224 RESID 72 (D): CA 57.293 57.293 57.459 -0.166 RESID 72 (D): CB 39.982 39.982 41.031 -1.049 RESID 72 (D): H 7.460 7.460 8.326 -0.866 RESID 73 (C): N 118.302 118.302 118.278 0.024 RESID 73 (C): HA 3.834 3.834 4.139 -0.305 RESID 73 (C): CA 64.687 64.687 61.186 3.501 RESID 73 (C): CB 26.546 26.546 26.899 -0.353 RESID 73 (C): H 8.366 8.366 7.651 0.715 RESID 74 (E): N 117.660 117.660 120.094 -2.434 RESID 74 (E): HA 3.901 3.901 4.017 -0.116 RESID 74 (E): CA 58.213 58.213 59.062 -0.849 RESID 74 (E): CB 28.016 28.016 29.321 -1.305 RESID 74 (E): H 8.244 8.244 8.068 0.176 RESID 75 (E): N 119.807 119.807 117.279 2.528 RESID 75 (E): HA 3.893 3.893 4.198 -0.305 RESID 75 (E): CA 58.149 58.149 57.821 0.328 RESID 75 (E): CB 26.674 26.674 29.727 -3.053 RESID 75 (E): H 7.394 7.394 7.845 -0.451 RESID 76 (C): N 118.342 118.342 119.140 -0.798 RESID 76 (C): HA 3.841 3.841 3.877 -0.036 RESID 76 (C): CA 64.303 64.303 62.748 1.555 RESID 76 (C): CB 26.371 26.371 27.335 -0.964 RESID 76 (C): H 7.852 7.852 7.970 -0.118 RESID 77 (I): N 117.728 117.728 120.764 -3.036 RESID 77 (I): HA 3.480 3.480 4.135 -0.655 RESID 77 (I): CA 64.209 64.209 63.840 0.369 RESID 77 (I): CB 38.549 38.549 37.890 0.659 RESID 77 (I): H 7.897 7.897 7.369 0.528 RESID 78 (Q): N 117.037 117.037 117.185 -0.148 RESID 78 (Q): HA 3.905 3.905 4.166 -0.261 RESID 78 (Q): CA 58.214 58.214 57.440 0.774 RESID 78 (Q): CB 28.350 28.350 28.725 -0.375 RESID 78 (Q): H 7.655 7.655 7.686 -0.031 RESID 79 (L): N 118.180 118.180 118.414 -0.234 RESID 79 (L): HA 4.095 4.095 4.139 -0.044 RESID 79 (L): CA 56.515 56.515 56.147 0.368 RESID 79 (L): CB 44.044 44.044 43.000 1.044 RESID 79 (L): H 8.021 8.021 7.140 0.881 RESID 80 (E): N 117.250 117.250 116.599 0.651 RESID 80 (E): HA 4.836 4.836 4.655 0.181 RESID 80 (E): CA 53.542 53.542 53.513 0.029 RESID 80 (E): CB 30.779 30.779 30.852 -0.073 RESID 80 (E): H 8.403 8.403 7.607 0.796 RESID 81 (P): HA 4.866 4.866 4.851 0.015 RESID 81 (P): CA 64.745 64.745 64.882 -0.137 RESID 81 (P): CB 31.752 31.752 33.121 -1.369 RESID 82 (T): N 107.443 107.443 111.702 -4.259 RESID 82 (T): HA 4.607 4.607 4.430 0.177 RESID 82 (T): CA 61.139 61.139 60.692 0.447 RESID 82 (T): CB 68.785 68.785 68.592 0.193 RESID 82 (T): H 8.129 8.129 8.106 0.023 RESID 83 (F): N 123.490 123.490 119.842 3.648 RESID 83 (F): HA 5.130 5.130 4.628 0.502 RESID 83 (F): CA 55.712 55.712 55.904 -0.192 RESID 83 (F): CB 38.263 38.263 39.119 -0.856 RESID 83 (F): H 8.022 8.022 7.845 0.177 RESID 84 (I): N 131.837 131.837 123.524 8.313 RESID 84 (I): HA 3.950 3.950 3.842 0.108 RESID 84 (I): CA 64.230 64.230 63.240 0.990 RESID 84 (I): CB 37.969 37.969 38.313 -0.344 RESID 84 (I): H 8.955 8.955 8.400 0.555 RESID 85 (K): N 115.465 115.465 120.715 -5.250 RESID 85 (K): HA 4.458 4.458 4.181 0.277 RESID 85 (K): CA 56.336 56.336 56.828 -0.492 RESID 85 (K): CB 31.481 31.481 30.264 1.217 RESID 85 (K): H 6.000 6.000 8.047 -2.047 RESID 86 (G): N 103.958 103.958 110.599 -6.641 RESID 86 (G): CA 48.161 48.161 46.269 1.892 RESID 86 (G): H 6.966 6.966 8.249 -1.284 RESID 87 (Y): N 115.851 115.851 122.342 -6.491 RESID 87 (Y): HA 3.940 3.940 4.137 -0.197 RESID 87 (Y): CA 60.197 60.197 62.123 -1.926 RESID 87 (Y): CB 38.233 38.233 38.305 -0.072 RESID 87 (Y): H 6.814 6.814 7.538 -0.724 RESID 88 (T): N 109.840 109.840 114.053 -4.213 RESID 88 (T): HA 4.328 4.328 3.991 0.337 RESID 88 (T): CA 66.353 66.353 67.222 -0.870 RESID 88 (T): CB 66.371 66.371 68.591 -2.220 RESID 88 (T): H 8.318 8.318 7.924 0.394 RESID 89 (R): N 121.855 121.855 119.016 2.839 RESID 89 (R): HA 4.077 4.077 4.285 -0.208 RESID 89 (R): CA 59.029 59.029 57.920 1.109 RESID 89 (R): CB 29.273 29.273 29.226 0.047 RESID 89 (R): H 8.320 8.320 8.256 0.064 RESID 90 (K): N 124.436 124.436 121.356 3.080 RESID 90 (K): HA 3.929 3.929 4.119 -0.190 RESID 90 (K): CA 59.862 59.862 58.640 1.222 RESID 90 (K): H 7.379 7.379 8.283 -0.904 RESID 91 (A): N 121.179 121.179 120.223 0.956 RESID 91 (A): HA 3.492 3.492 3.913 -0.421 RESID 91 (A): CA 55.053 55.053 54.613 0.440 RESID 91 (A): CB 15.445 15.445 17.561 -2.116 RESID 91 (A): H 8.460 8.460 7.917 0.543 RESID 92 (A): N 118.165 118.165 121.433 -3.268 RESID 92 (A): HA 4.124 4.124 4.315 -0.191 RESID 92 (A): CA 54.867 54.867 54.707 0.160 RESID 92 (A): CB 18.020 18.020 18.645 -0.625 RESID 92 (A): H 7.871 7.871 7.608 0.263 RESID 93 (A): N 123.065 123.065 121.676 1.389 RESID 93 (A): HA 3.990 3.990 4.425 -0.435 RESID 93 (A): CA 55.337 55.337 54.844 0.493 RESID 93 (A): CB 16.621 16.621 18.549 -1.928 RESID 93 (A): H 7.649 7.649 7.731 -0.082 RESID 94 (L): N 117.762 117.762 119.303 -1.541 RESID 94 (L): HA 4.116 4.116 3.864 0.252 RESID 94 (L): CA 57.650 57.650 57.681 -0.031 RESID 94 (L): CB 41.802 41.802 41.573 0.229 RESID 94 (L): H 7.847 7.847 8.164 -0.317 RESID 95 (E): N 121.139 121.139 118.587 2.552 RESID 95 (E): HA 3.355 3.355 4.059 -0.704 RESID 95 (E): CA 59.128 59.128 59.139 -0.011 RESID 95 (E): CB 29.393 29.393 29.877 -0.484 RESID 95 (E): H 8.971 8.971 8.198 0.773 RESID 96 (A): N 124.630 124.630 119.128 5.502 RESID 96 (A): HA 3.951 3.951 4.091 -0.140 RESID 96 (A): CA 54.572 54.572 53.600 0.972 RESID 96 (A): CB 17.359 17.359 18.516 -1.157 RESID 96 (A): H 7.890 7.890 7.516 0.374 RESID 97 (M): N 115.484 115.484 116.844 -1.360 RESID 97 (M): HA 3.714 3.714 4.433 -0.719 RESID 97 (M): CA 56.071 56.071 53.912 2.159 RESID 97 (M): CB 33.654 33.654 32.257 1.397 RESID 97 (M): H 7.155 7.155 7.456 -0.301 RESID 98 (K): N 112.882 112.882 114.739 -1.857 RESID 98 (K): HA 2.730 2.730 3.200 -0.470 RESID 98 (K): CA 56.752 56.752 57.361 -0.609 RESID 98 (K): CB 28.120 28.120 29.165 -1.045 RESID 98 (K): H 7.597 7.597 7.473 0.124 RESID 99 (D): N 120.642 120.642 120.766 -0.124 RESID 99 (D): HA 4.837 4.837 4.691 0.146 RESID 99 (D): CA 50.762 50.762 53.590 -2.828 RESID 99 (D): CB 37.679 37.679 39.025 -1.346 RESID 99 (D): H 7.888 7.888 8.020 -0.132 RESID 100 (Y): N 117.948 117.948 119.723 -1.775 RESID 100 (Y): HA 3.945 3.945 4.257 -0.312 RESID 100 (Y): CA 61.934 61.934 60.407 1.527 RESID 100 (Y): CB 37.639 37.639 37.367 0.272 RESID 100 (Y): H 6.984 6.984 7.225 -0.241 RESID 101 (T): N 113.752 113.752 109.271 4.481 RESID 101 (T): HA 4.008 4.008 4.121 -0.113 RESID 101 (T): CA 65.857 65.857 64.998 0.859 RESID 101 (T): CB 67.689 67.689 68.458 -0.769 RESID 101 (T): H 8.543 8.543 8.485 0.058 RESID 102 (K): N 120.641 120.641 119.954 0.687 RESID 102 (K): HA 4.142 4.142 4.378 -0.236 RESID 102 (K): CA 59.086 59.086 57.215 1.871 RESID 102 (K): CB 32.179 32.179 32.135 0.044 RESID 102 (K): H 7.348 7.348 7.643 -0.295 RESID 103 (A): N 120.302 120.302 123.583 -3.281 RESID 103 (A): HA 3.665 3.665 3.872 -0.207 RESID 103 (A): CA 55.656 55.656 55.343 0.312 RESID 103 (A): CB 18.889 18.889 18.527 0.361 RESID 103 (A): H 8.344 8.344 8.398 -0.054 RESID 104 (M): N 116.430 116.430 115.174 1.256 RESID 104 (M): HA 3.939 3.939 4.421 -0.482 RESID 104 (M): CA 61.020 61.020 59.425 1.595 RESID 104 (M): CB 33.904 33.904 32.328 1.576 RESID 104 (M): H 8.375 8.375 8.433 -0.058 RESID 105 (D): N 117.449 117.449 120.253 -2.804 RESID 105 (D): HA 4.510 4.510 4.445 0.065 RESID 105 (D): CA 57.113 57.113 57.955 -0.842 RESID 105 (D): CB 40.209 40.209 40.599 -0.390 RESID 105 (D): H 7.319 7.319 7.996 -0.677 RESID 106 (V): N 121.168 121.168 120.344 0.824 RESID 106 (V): HA 3.750 3.750 3.883 -0.133 RESID 106 (V): CA 65.980 65.980 65.388 0.593 RESID 106 (V): CB 30.761 30.761 31.314 -0.553 RESID 106 (V): H 7.825 7.825 7.541 0.284 RESID 107 (Y): N 120.714 120.714 119.539 1.175 RESID 107 (Y): HA 4.271 4.271 4.142 0.129 RESID 107 (Y): CA 62.453 62.453 62.004 0.449 RESID 107 (Y): CB 38.154 38.154 37.312 0.842 RESID 107 (Y): H 9.215 9.215 8.605 0.610 RESID 108 (Q): N 117.293 117.293 118.272 -0.979 RESID 108 (Q): HA 3.833 3.833 3.889 -0.056 RESID 108 (Q): CA 58.702 58.702 58.786 -0.084 RESID 108 (Q): CB 28.245 28.245 28.205 0.040 RESID 108 (Q): H 8.605 8.605 7.771 0.834 RESID 109 (K): N 120.342 120.342 118.709 1.633 RESID 109 (K): HA 4.002 4.002 3.975 0.027 RESID 109 (K): CA 58.537 58.537 57.821 0.716 RESID 109 (K): CB 31.022 31.022 31.725 -0.703 RESID 109 (K): H 7.571 7.571 7.950 -0.379 RESID 110 (A): N 119.851 119.851 122.826 -2.975 RESID 110 (A): HA 3.779 3.779 3.770 0.009 RESID 110 (A): CA 55.052 55.052 55.011 0.041 RESID 110 (A): CB 17.688 17.688 18.294 -0.606 RESID 110 (A): H 7.693 7.693 7.744 -0.051 RESID 111 (L): N 117.859 117.859 117.277 0.582 RESID 111 (L): HA 4.077 4.077 4.134 -0.057 RESID 111 (L): CA 56.211 56.211 57.321 -1.110 RESID 111 (L): CB 41.809 41.809 41.654 0.155 RESID 111 (L): H 7.811 7.811 7.883 -0.072 RESID 112 (D): N 118.421 118.421 118.653 -0.232 RESID 112 (D): HA 4.251 4.251 4.377 -0.126 RESID 112 (D): CA 55.762 55.762 56.708 -0.946 RESID 112 (D): CB 39.195 39.195 41.273 -2.078 RESID 112 (D): H 8.099 8.099 7.689 0.410 RESID 113 (L): N 120.299 120.299 118.652 1.647 RESID 113 (L): HA 4.157 4.157 4.065 0.092 RESID 113 (L): CA 56.534 56.534 56.547 -0.013 RESID 113 (L): CB 42.479 42.479 42.532 -0.053 RESID 113 (L): H 7.319 7.319 7.536 -0.217 RESID 114 (D): N 118.196 118.196 114.228 3.968 RESID 114 (D): HA 4.638 4.638 4.737 -0.099 RESID 114 (D): CA 53.188 53.188 53.643 -0.455 RESID 114 (D): CB 41.267 41.267 43.352 -2.084 RESID 114 (D): H 8.190 8.190 7.579 0.611 RESID 115 (S): N 121.421 121.421 120.173 1.248 RESID 115 (S): HA 4.272 4.272 4.207 0.065 RESID 115 (S): CA 60.133 60.133 60.957 -0.824 RESID 115 (S): CB 62.791 62.791 62.964 -0.173 RESID 115 (S): H 8.775 8.775 8.693 0.082 RESID 116 (S): N 116.860 116.860 117.648 -0.788 RESID 116 (S): HA 4.481 4.481 4.252 0.229 RESID 116 (S): CA 57.961 57.961 60.903 -2.942 RESID 116 (S): CB 63.960 63.960 62.595 1.365 RESID 116 (S): H 8.404 8.404 8.395 0.009 RESID 117 (C): N 121.814 121.814 121.586 0.228 RESID 117 (C): HA 4.311 4.311 4.561 -0.250 RESID 117 (C): CA 58.972 58.972 58.077 0.895 RESID 117 (C): CB 25.866 25.866 26.791 -0.925 RESID 117 (C): H 7.401 7.401 7.898 -0.497 RESID 118 (K): N 105.939 105.939 120.675 -14.736 RESID 118 (K): HA 3.972 3.972 3.862 0.110 RESID 118 (K): CA 58.867 58.867 59.251 -0.384 RESID 118 (K): CB 32.356 32.356 31.587 0.769 RESID 118 (K): H 8.647 8.647 8.033 0.614 RESID 119 (E): N 117.724 117.724 118.089 -0.365 RESID 119 (E): HA 4.131 4.131 4.050 0.081 RESID 119 (E): CA 59.000 59.000 58.928 0.072 RESID 119 (E): CB 29.472 29.472 28.890 0.582 RESID 119 (E): H 8.998 8.998 8.413 0.585 RESID 120 (A): N 120.855 120.855 121.030 -0.175 RESID 120 (A): HA 4.368 4.368 4.249 0.119 RESID 120 (A): CA 53.306 53.306 54.375 -1.069 RESID 120 (A): CB 18.113 18.113 18.539 -0.426 RESID 120 (A): H 7.494 7.494 8.300 -0.806 RESID 121 (A): N 123.265 123.265 121.866 1.399 RESID 121 (A): HA 3.995 3.995 4.021 -0.026 RESID 121 (A): CA 54.792 54.792 55.123 -0.331 RESID 121 (A): CB 17.804 17.804 18.571 -0.767 RESID 121 (A): H 7.914 7.914 7.702 0.212 RESID 122 (D): N 118.732 118.732 118.676 0.056 RESID 122 (D): HA 4.271 4.271 4.294 -0.023 RESID 122 (D): CA 56.242 56.242 57.288 -1.046 RESID 122 (D): CB 39.115 39.115 40.734 -1.619 RESID 122 (D): H 8.964 8.964 7.853 1.111 RESID 123 (G): N 108.568 108.568 106.883 1.685 RESID 123 (G): CA 46.614 46.614 46.550 0.064 RESID 123 (G): H 7.572 7.572 7.660 -0.088 RESID 124 (Y): N 122.944 122.944 123.129 -0.185 RESID 124 (Y): HA 3.614 3.614 3.855 -0.241 RESID 124 (Y): CA 63.184 63.184 59.954 3.230 RESID 124 (Y): CB 37.897 37.897 38.156 -0.259 RESID 124 (Y): H 8.162 8.162 7.644 0.518 RESID 125 (Q): N 115.988 115.988 117.110 -1.122 RESID 125 (Q): HA 3.875 3.875 3.641 0.234 RESID 125 (Q): CA 58.620 58.620 58.194 0.426 RESID 125 (Q): CB 28.137 28.137 27.870 0.267 RESID 125 (Q): H 7.510 7.510 7.904 -0.394 RESID 126 (R): N 118.626 118.626 119.120 -0.494 RESID 126 (R): HA 3.933 3.933 4.097 -0.164 RESID 126 (R): CA 59.817 59.817 58.689 1.128 RESID 126 (R): CB 31.092 31.092 30.367 0.725 RESID 126 (R): H 8.139 8.139 7.438 0.701 RESID 127 (C): N 116.985 116.985 117.744 -0.759 RESID 127 (C): HA 3.889 3.889 4.124 -0.235 RESID 127 (C): CA 63.963 63.963 62.045 1.918 RESID 127 (C): CB 27.766 27.766 28.208 -0.442 RESID 127 (C): H 8.097 8.097 7.659 0.438 RESID 128 (M): N 120.493 120.493 118.707 1.786 RESID 128 (M): HA 3.989 3.989 3.990 -0.001 RESID 128 (M): CA 58.420 58.420 58.552 -0.132 RESID 128 (M): CB 31.539 31.539 31.992 -0.453 RESID 128 (M): H 8.163 8.163 8.004 0.159 RESID 129 (M): N 115.583 115.583 116.561 -0.978 RESID 129 (M): HA 4.211 4.211 4.334 -0.123 RESID 129 (M): CA 56.677 56.677 57.459 -0.782 RESID 129 (M): CB 31.951 31.951 32.120 -0.169 RESID 129 (M): H 7.723 7.723 7.473 0.250 RESID 130 (A): N 121.061 121.061 122.676 -1.615 RESID 130 (A): HA 3.908 3.908 4.051 -0.143 RESID 130 (A): CA 53.080 53.080 54.172 -1.092 RESID 130 (A): CB 16.504 16.504 17.901 -1.397 RESID 130 (A): H 7.458 7.458 7.352 0.106 RESID 131 (Q): N 114.560 114.560 114.754 -0.194 RESID 131 (Q): HA 4.006 4.006 4.208 -0.202 RESID 131 (Q): CA 56.803 56.803 57.309 -0.506 RESID 131 (Q): CB 29.105 29.105 28.698 0.407 RESID 131 (Q): H 7.214 7.214 7.531 -0.317 RESID 132 (Y): N 117.856 117.856 118.672 -0.816 RESID 132 (Y): HA 4.642 4.642 4.718 -0.076 RESID 132 (Y): CA 57.558 57.558 55.813 1.745 RESID 132 (Y): CB 38.312 38.312 37.157 1.155 RESID 132 (Y): H 7.545 7.545 7.256 0.289 N HA C CA CB H RESID 3 (H): -4.834 -0.019 ----- ----- -2.333 0.223 RESID 4 (H): -0.994 0.185 ----- -1.434 -1.448 0.801 RESID 5 (H): 0.528 0.498 ----- -1.038 -0.483 0.769 RESID 6 (H): -3.207 0.390 ----- -0.179 -0.425 0.980 RESID 7 (H): -6.160 -0.188 ----- -0.505 0.579 0.040 RESID 8 (H): -0.778 0.146 ----- 0.852 -2.050 0.720 RESID 9 (S): 1.452 0.035 ----- -1.606 1.086 -0.188 RESID 10 (H): -6.473 0.038 ----- ----- ----- 0.294 RESID 11 (M): 2.095 0.375 ----- -3.360 1.698 -0.317 RESID 12 (N): 2.674 -0.206 ----- -0.014 -1.444 0.322 RESID 13 (P): ----- -0.199 ----- -1.607 -0.397 ----- RESID 14 (D): 5.365 -0.140 ----- 0.081 -2.220 0.521 RESID 15 (L): -3.137 0.076 ----- -1.306 -0.596 -0.552 RESID 16 (A): 1.551 0.018 ----- -1.185 -0.647 0.268 RESID 17 (L): 2.613 -0.186 ----- -1.510 -0.701 0.042 RESID 18 (M): 0.387 -0.004 ----- -0.794 0.623 0.344 RESID 19 (V): -0.174 0.007 ----- -1.280 0.078 0.356 RESID 20 (K): 4.871 -0.173 ----- -1.024 0.198 0.352 RESID 21 (N): -0.986 0.030 ----- -1.855 -0.422 0.436 RESID 22 (K): 1.431 -0.323 ----- -0.005 0.142 0.833 RESID 23 (G): -0.051 ----- ----- 1.220 ----- 0.188 RESID 24 (N): -0.776 -0.113 ----- -0.822 -1.383 0.370 RESID 25 (E): 1.971 -0.056 ----- -0.090 -0.309 0.288 RESID 26 (C): -2.031 0.084 ----- -0.244 0.243 0.178 RESID 27 (F): 1.835 -0.762 ----- 0.756 0.830 1.003 RESID 28 (Q): 0.923 -0.011 ----- 0.128 0.363 0.525 RESID 29 (K): -2.249 -0.036 ----- 0.462 0.173 -0.162 RESID 30 (G): 0.102 ----- ----- -0.243 ----- -0.292 RESID 31 (D): -0.826 -0.170 ----- -4.169 -2.759 0.216 RESID 32 (Y): -2.545 -1.228 ----- 1.006 ----- -1.605 RESID 33 (P): ----- -0.187 ----- 0.825 -0.615 ----- RESID 34 (Q): -0.885 -0.028 ----- -1.083 0.970 -1.724 RESID 35 (A): 0.631 0.028 ----- 0.725 0.614 -0.106 RESID 36 (M): -0.567 -0.247 ----- 0.562 -1.787 0.955 RESID 37 (K): 3.036 -0.065 ----- -0.017 0.099 -0.026 RESID 38 (H): -0.285 -0.040 ----- -0.434 -1.554 0.086 RESID 39 (Y): 1.029 0.017 ----- 0.095 -0.801 1.217 RESID 40 (T): 0.205 -0.002 ----- 0.331 0.274 0.575 RESID 41 (E): 1.457 -0.070 ----- -0.334 -0.406 -0.310 RESID 42 (A): -0.353 -0.149 ----- 0.613 -0.132 0.839 RESID 43 (I): 3.897 -0.407 ----- 0.752 1.152 0.496 RESID 44 (K): -0.613 -0.070 ----- 0.373 0.060 0.023 RESID 45 (R): -1.538 -0.075 ----- 0.249 -0.505 -0.456 RESID 46 (N): -0.522 -0.029 ----- 0.434 -0.613 -0.184 RESID 47 (P): ----- -0.066 ----- -0.017 0.082 ----- RESID 48 (K): 3.360 0.284 ----- -0.255 -1.021 0.034 RESID 49 (D): -3.341 -0.225 ----- 0.032 -1.078 -0.372 RESID 50 (A): 2.582 0.152 ----- 0.733 1.740 0.417 RESID 51 (K): -2.510 -0.606 ----- 0.894 0.057 -0.102 RESID 52 (L): -3.050 -0.289 ----- -0.046 0.933 -0.341 RESID 53 (Y): -1.380 -0.139 ----- 0.005 0.386 -0.825 RESID 54 (S): -1.175 -0.160 ----- 0.592 -0.510 -0.554 RESID 55 (N): -0.968 -0.056 ----- -0.161 -0.748 0.475 RESID 56 (R): 2.407 0.513 ----- 2.154 -0.822 1.031 RESID 57 (A): 1.564 -0.020 ----- 1.169 1.504 1.008 RESID 58 (A): -0.457 -0.007 ----- 0.452 -0.189 -0.255 RESID 59 (C): -0.567 -0.110 ----- 1.154 -0.870 0.315 RESID 60 (Y): -0.813 0.183 ----- 0.798 0.870 0.534 RESID 61 (T): 5.110 1.515 ----- 2.429 -0.403 0.814 RESID 62 (K): 0.455 -0.224 ----- -1.332 -1.386 -0.289 RESID 63 (L): -1.308 -0.068 ----- -1.128 -0.632 -0.175 RESID 64 (L): -0.872 -1.245 ----- -1.583 -1.959 -0.178 RESID 65 (E): 0.687 -0.014 ----- -1.812 -0.109 -0.182 RESID 66 (F): -2.194 -0.062 ----- -1.160 -0.397 -0.997 RESID 67 (Q): -0.384 -0.028 ----- -0.125 -1.119 0.058 RESID 68 (L): 0.244 -0.169 ----- 0.453 -2.799 -0.388 RESID 69 (A): -0.107 -0.058 ----- 0.924 0.058 0.207 RESID 70 (L): -0.272 -0.153 ----- 0.985 -1.097 0.580 RESID 71 (K): 1.553 0.076 ----- -0.256 ----- -0.437 RESID 72 (D): 1.377 0.224 ----- -0.166 -1.049 -0.866 RESID 73 (C): 0.024 -0.305 ----- 3.501 -0.353 0.715 RESID 74 (E): -2.434 -0.116 ----- -0.849 -1.305 0.176 RESID 75 (E): 2.528 -0.305 ----- 0.328 -3.053 -0.451 RESID 76 (C): -0.798 -0.036 ----- 1.555 -0.964 -0.118 RESID 77 (I): -3.036 -0.655 ----- 0.369 0.659 0.528 RESID 78 (Q): -0.148 -0.261 ----- 0.774 -0.375 -0.031 RESID 79 (L): -0.234 -0.044 ----- 0.368 1.044 0.881 RESID 80 (E): 0.651 0.181 ----- 0.029 -0.073 0.796 RESID 81 (P): ----- 0.015 ----- -0.137 -1.369 ----- RESID 82 (T): -4.259 0.177 ----- 0.447 0.193 0.023 RESID 83 (F): 3.648 0.502 ----- -0.192 -0.856 0.177 RESID 84 (I): 8.313 0.108 ----- 0.990 -0.344 0.555 RESID 85 (K): -5.250 0.277 ----- -0.492 1.217 -2.047 RESID 86 (G): -6.641 ----- ----- 1.892 ----- -1.284 RESID 87 (Y): -6.491 -0.197 ----- -1.926 -0.072 -0.724 RESID 88 (T): -4.213 0.337 ----- -0.870 -2.220 0.394 RESID 89 (R): 2.839 -0.208 ----- 1.109 0.047 0.064 RESID 90 (K): 3.080 -0.190 ----- 1.222 ----- -0.904 RESID 91 (A): 0.956 -0.421 ----- 0.440 -2.116 0.543 RESID 92 (A): -3.268 -0.191 ----- 0.160 -0.625 0.263 RESID 93 (A): 1.389 -0.435 ----- 0.493 -1.928 -0.082 RESID 94 (L): -1.541 0.252 ----- -0.031 0.229 -0.317 RESID 95 (E): 2.552 -0.704 ----- -0.011 -0.484 0.773 RESID 96 (A): 5.502 -0.140 ----- 0.972 -1.157 0.374 RESID 97 (M): -1.360 -0.719 ----- 2.159 1.397 -0.301 RESID 98 (K): -1.857 -0.470 ----- -0.609 -1.045 0.124 RESID 99 (D): -0.124 0.146 ----- -2.828 -1.346 -0.132 RESID 100 (Y): -1.775 -0.312 ----- 1.527 0.272 -0.241 RESID 101 (T): 4.481 -0.113 ----- 0.859 -0.769 0.058 RESID 102 (K): 0.687 -0.236 ----- 1.871 0.044 -0.295 RESID 103 (A): -3.281 -0.207 ----- 0.312 0.361 -0.054 RESID 104 (M): 1.256 -0.482 ----- 1.595 1.576 -0.058 RESID 105 (D): -2.804 0.065 ----- -0.842 -0.390 -0.677 RESID 106 (V): 0.824 -0.133 ----- 0.593 -0.553 0.284 RESID 107 (Y): 1.175 0.129 ----- 0.449 0.842 0.610 RESID 108 (Q): -0.979 -0.056 ----- -0.084 0.040 0.834 RESID 109 (K): 1.633 0.027 ----- 0.716 -0.703 -0.379 RESID 110 (A): -2.975 0.009 ----- 0.041 -0.606 -0.051 RESID 111 (L): 0.582 -0.057 ----- -1.110 0.155 -0.072 RESID 112 (D): -0.232 -0.126 ----- -0.946 -2.078 0.410 RESID 113 (L): 1.647 0.092 ----- -0.013 -0.053 -0.217 RESID 114 (D): 3.968 -0.099 ----- -0.455 -2.084 0.611 RESID 115 (S): 1.248 0.065 ----- -0.824 -0.173 0.082 RESID 116 (S): -0.788 0.229 ----- -2.942 1.365 0.009 RESID 117 (C): 0.228 -0.250 ----- 0.895 -0.925 -0.497 RESID 118 (K): -14.736 0.110 ----- -0.384 0.769 0.614 RESID 119 (E): -0.365 0.081 ----- 0.072 0.582 0.585 RESID 120 (A): -0.175 0.119 ----- -1.069 -0.426 -0.806 RESID 121 (A): 1.399 -0.026 ----- -0.331 -0.767 0.212 RESID 122 (D): 0.056 -0.023 ----- -1.046 -1.619 1.111 RESID 123 (G): 1.685 ----- ----- 0.064 ----- -0.088 RESID 124 (Y): -0.185 -0.241 ----- 3.230 -0.259 0.518 RESID 125 (Q): -1.122 0.234 ----- 0.426 0.267 -0.394 RESID 126 (R): -0.494 -0.164 ----- 1.128 0.725 0.701 RESID 127 (C): -0.759 -0.235 ----- 1.918 -0.442 0.438 RESID 128 (M): 1.786 -0.001 ----- -0.132 -0.453 0.159 RESID 129 (M): -0.978 -0.123 ----- -0.782 -0.169 0.250 RESID 130 (A): -1.615 -0.143 ----- -1.092 -1.397 0.106 RESID 131 (Q): -0.194 -0.202 ----- -0.506 0.407 -0.317 RESID 132 (Y): -0.816 -0.076 ----- 1.745 1.155 0.289 DATA CS_STAT_INFO N RMS: 2.815 ppm Count: 127 Average Difference: 0.207 +/- 2.818 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 136 Average Difference: 0.091 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 129 Average Difference: -0.009 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.069 ppm Count: 122 Average Difference: 0.374 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 127 Average Difference: -0.089 +/- 0.571 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 111.624 -1.638 RESID 2 (G): CA 44.810 44.810 45.303 -0.493 RESID 2 (G): H 8.520 8.520 8.454 0.066 RESID 3 (H): N 117.442 117.442 121.581 -4.139 RESID 3 (H): HA 4.620 4.620 4.512 0.108 RESID 3 (H): CB 28.428 28.428 28.617 -0.189 RESID 3 (H): H 8.406 8.406 8.358 0.048 RESID 4 (H): N 118.932 118.932 119.615 -0.683 RESID 4 (H): HA 4.628 4.628 4.660 -0.032 RESID 4 (H): CA 54.907 54.907 55.256 -0.349 RESID 4 (H): CB 28.198 28.198 32.124 -3.926 RESID 4 (H): H 8.552 8.552 8.197 0.355 RESID 5 (H): N 119.580 119.580 121.466 -1.886 RESID 5 (H): HA 4.648 4.648 4.675 -0.027 RESID 5 (H): CA 55.133 55.133 56.271 -1.138 RESID 5 (H): CB 28.761 28.761 30.520 -1.759 RESID 5 (H): H 8.615 8.615 8.772 -0.157 RESID 6 (H): N 121.369 121.369 122.509 -1.140 RESID 6 (H): HA 4.648 4.648 4.497 0.151 RESID 6 (H): CA 54.949 54.949 55.202 -0.253 RESID 6 (H): CB 29.100 29.100 30.419 -1.319 RESID 6 (H): H 8.732 8.732 7.975 0.757 RESID 7 (H): N 120.276 120.276 124.280 -4.004 RESID 7 (H): HA 4.642 4.642 4.428 0.214 RESID 7 (H): CA 55.147 55.147 56.196 -1.049 RESID 7 (H): CB 28.825 28.825 29.938 -1.113 RESID 7 (H): H 8.708 8.708 8.604 0.104 RESID 8 (H): N 120.007 120.007 124.934 -4.927 RESID 8 (H): HA 4.696 4.696 4.637 0.059 RESID 8 (H): CA 54.861 54.861 54.393 0.468 RESID 8 (H): CB 28.696 28.696 27.743 0.953 RESID 8 (H): H 8.708 8.708 8.246 0.462 RESID 9 (S): N 117.977 117.977 115.034 2.943 RESID 9 (S): HA 4.404 4.404 4.461 -0.057 RESID 9 (S): CA 57.718 57.718 58.836 -1.118 RESID 9 (S): CB 63.246 63.246 63.681 -0.435 RESID 9 (S): H 8.535 8.535 7.683 0.852 RESID 10 (H): N 120.441 120.441 121.687 -1.246 RESID 10 (H): HA 4.695 4.695 4.663 0.032 RESID 10 (H): H 8.744 8.744 8.394 0.350 RESID 11 (M): N 122.004 122.004 122.295 -0.291 RESID 11 (M): HA 4.427 4.427 4.379 0.048 RESID 11 (M): CA 54.665 54.665 55.917 -1.252 RESID 11 (M): CB 32.913 32.913 32.868 0.045 RESID 11 (M): H 8.443 8.443 8.428 0.015 RESID 12 (N): N 121.852 121.852 116.937 4.915 RESID 12 (N): HA 4.937 4.937 5.039 -0.102 RESID 12 (N): CA 51.380 51.380 51.539 -0.159 RESID 12 (N): CB 38.313 38.313 38.658 -0.345 RESID 12 (N): H 8.631 8.631 8.173 0.458 RESID 13 (P): HA 4.360 4.360 4.393 -0.033 RESID 13 (P): CA 63.149 63.149 63.907 -0.758 RESID 13 (P): CB 31.752 31.752 32.292 -0.540 RESID 14 (D): N 119.643 119.643 116.932 2.711 RESID 14 (D): HA 4.543 4.543 4.723 -0.180 RESID 14 (D): CA 54.028 54.028 53.786 0.242 RESID 14 (D): CB 39.762 39.762 42.324 -2.562 RESID 14 (D): H 8.344 8.344 8.177 0.168 RESID 15 (L): N 123.333 123.333 126.059 -2.726 RESID 15 (L): HA 4.149 4.149 4.121 0.028 RESID 15 (L): CA 56.443 56.443 57.648 -1.205 RESID 15 (L): CB 41.376 41.376 42.069 -0.693 RESID 15 (L): H 8.119 8.119 8.596 -0.477 RESID 16 (A): N 121.879 121.879 120.264 1.615 RESID 16 (A): HA 4.114 4.114 4.080 0.034 RESID 16 (A): CA 53.370 53.370 54.532 -1.161 RESID 16 (A): CB 18.048 18.048 18.618 -0.570 RESID 16 (A): H 8.212 8.212 7.909 0.303 RESID 17 (L): N 118.990 118.990 116.667 2.323 RESID 17 (L): HA 4.139 4.139 4.195 -0.056 RESID 17 (L): CA 56.109 56.109 57.740 -1.631 RESID 17 (L): CB 41.376 41.376 41.906 -0.529 RESID 17 (L): H 7.719 7.719 7.564 0.155 RESID 18 (M): N 118.534 118.534 117.766 0.768 RESID 18 (M): HA 4.274 4.274 4.240 0.034 RESID 18 (M): CA 56.497 56.497 57.249 -0.752 RESID 18 (M): CB 31.787 31.787 31.428 0.359 RESID 18 (M): H 7.996 7.996 7.647 0.349 RESID 19 (V): N 119.243 119.243 118.092 1.151 RESID 19 (V): HA 3.833 3.833 3.830 0.003 RESID 19 (V): CA 63.734 63.734 64.392 -0.658 RESID 19 (V): CB 31.656 31.656 31.623 0.033 RESID 19 (V): H 7.915 7.915 7.532 0.383 RESID 20 (K): N 123.321 123.321 119.228 4.093 RESID 20 (K): HA 3.977 3.977 4.183 -0.206 RESID 20 (K): CA 58.343 58.343 58.906 -0.563 RESID 20 (K): CB 31.996 31.996 31.908 0.088 RESID 20 (K): H 8.139 8.139 7.676 0.463 RESID 21 (N): N 118.732 118.732 119.271 -0.539 RESID 21 (N): HA 4.578 4.578 4.403 0.175 RESID 21 (N): CA 54.240 54.240 56.864 -2.624 RESID 21 (N): CB 37.739 37.739 38.756 -1.017 RESID 21 (N): H 8.349 8.349 7.849 0.500 RESID 22 (K): N 121.941 121.941 118.832 3.109 RESID 22 (K): HA 4.024 4.024 4.285 -0.261 RESID 22 (K): CA 58.310 58.310 58.867 -0.557 RESID 22 (K): CB 31.519 31.519 31.630 -0.111 RESID 22 (K): H 8.185 8.185 7.368 0.817 RESID 23 (G): N 107.792 107.792 107.395 0.397 RESID 23 (G): CA 47.766 47.766 46.717 1.049 RESID 23 (G): H 8.336 8.336 7.715 0.621 RESID 24 (N): N 120.049 120.049 120.048 0.001 RESID 24 (N): HA 4.584 4.584 4.632 -0.048 RESID 24 (N): CA 55.201 55.201 55.342 -0.141 RESID 24 (N): CB 37.570 37.570 38.402 -0.832 RESID 24 (N): H 8.337 8.337 7.729 0.608 RESID 25 (E): N 121.510 121.510 120.966 0.544 RESID 25 (E): HA 4.047 4.047 4.127 -0.080 RESID 25 (E): CA 58.976 58.976 59.065 -0.089 RESID 25 (E): CB 29.103 29.103 29.509 -0.406 RESID 25 (E): H 8.366 8.366 7.602 0.764 RESID 26 (C): N 116.512 116.512 118.476 -1.964 RESID 26 (C): HA 4.102 4.102 4.072 0.030 RESID 26 (C): CA 63.004 63.004 63.159 -0.155 RESID 26 (C): CB 26.256 26.256 26.026 0.230 RESID 26 (C): H 8.092 8.092 8.018 0.074 RESID 27 (F): N 122.066 122.066 119.997 2.069 RESID 27 (F): HA 3.752 3.752 4.089 -0.337 RESID 27 (F): CA 61.480 61.480 61.586 -0.106 RESID 27 (F): CB 39.902 39.902 38.683 1.219 RESID 27 (F): H 8.756 8.756 7.803 0.953 RESID 28 (Q): N 119.430 119.430 116.279 3.151 RESID 28 (Q): HA 4.016 4.016 4.053 -0.037 RESID 28 (Q): CA 58.125 58.125 57.529 0.596 RESID 28 (Q): CB 28.210 28.210 28.295 -0.085 RESID 28 (Q): H 8.574 8.574 8.068 0.506 RESID 29 (K): N 116.011 116.011 116.563 -0.552 RESID 29 (K): HA 4.244 4.244 4.299 -0.055 RESID 29 (K): CA 56.098 56.098 55.718 0.380 RESID 29 (K): CB 32.536 32.536 32.660 -0.124 RESID 29 (K): H 7.410 7.410 7.587 -0.177 RESID 30 (G): N 107.636 107.636 107.302 0.334 RESID 30 (G): CA 44.583 44.583 44.889 -0.306 RESID 30 (G): H 7.566 7.566 7.900 -0.334 RESID 31 (D): N 120.587 120.587 123.480 -2.893 RESID 31 (D): HA 4.668 4.668 5.018 -0.350 RESID 31 (D): CA 51.041 51.041 52.844 -1.803 RESID 31 (D): CB 38.718 38.718 39.142 -0.424 RESID 31 (D): H 7.826 7.826 8.030 -0.203 RESID 32 (Y): N 120.190 120.190 122.869 -2.679 RESID 32 (Y): HA 3.772 3.772 4.069 -0.297 RESID 32 (Y): CA 62.254 62.254 62.332 -0.078 RESID 32 (Y): H 7.313 7.313 7.940 -0.627 RESID 33 (P): HA 4.220 4.220 4.363 -0.143 RESID 33 (P): CA 66.355 66.355 65.965 0.390 RESID 33 (P): CB 31.287 31.287 31.425 -0.138 RESID 34 (Q): N 115.797 115.797 118.567 -2.770 RESID 34 (Q): HA 3.925 3.925 3.975 -0.050 RESID 34 (Q): CA 58.164 58.164 58.654 -0.490 RESID 34 (Q): CB 28.378 28.378 27.829 0.549 RESID 34 (Q): H 7.278 7.278 8.377 -1.099 RESID 35 (A): N 121.852 121.852 122.102 -0.250 RESID 35 (A): HA 4.072 4.072 4.093 -0.021 RESID 35 (A): CA 55.597 55.597 55.160 0.437 RESID 35 (A): CB 18.545 18.545 18.409 0.136 RESID 35 (A): H 8.376 8.376 8.178 0.198 RESID 36 (M): N 116.867 116.867 117.747 -0.880 RESID 36 (M): HA 3.887 3.887 4.412 -0.525 RESID 36 (M): CA 59.400 59.400 58.658 0.742 RESID 36 (M): CB 30.626 30.626 32.615 -1.989 RESID 36 (M): H 8.538 8.538 7.899 0.639 RESID 37 (K): N 122.037 122.037 119.241 2.796 RESID 37 (K): HA 3.912 3.912 4.061 -0.149 RESID 37 (K): CA 59.225 59.225 59.142 0.083 RESID 37 (K): CB 32.196 32.196 32.072 0.124 RESID 37 (K): H 7.599 7.599 7.531 0.068 RESID 38 (H): N 117.718 117.718 118.430 -0.712 RESID 38 (H): HA 4.635 4.635 4.675 -0.039 RESID 38 (H): CA 58.000 58.000 58.167 -0.167 RESID 38 (H): CB 28.000 28.000 29.403 -1.403 RESID 38 (H): H 7.908 7.908 7.865 0.043 RESID 39 (Y): N 118.987 118.987 119.792 -0.805 RESID 39 (Y): HA 4.465 4.465 4.411 0.054 RESID 39 (Y): CA 60.253 60.253 60.749 -0.496 RESID 39 (Y): CB 36.791 36.791 37.372 -0.581 RESID 39 (Y): H 9.156 9.156 8.100 1.056 RESID 40 (T): N 117.147 117.147 116.482 0.665 RESID 40 (T): HA 3.872 3.872 3.934 -0.062 RESID 40 (T): CA 67.449 67.449 67.082 0.367 RESID 40 (T): CB 68.728 68.728 68.620 0.108 RESID 40 (T): H 8.476 8.476 8.034 0.442 RESID 41 (E): N 122.067 122.067 120.171 1.896 RESID 41 (E): HA 3.979 3.979 4.185 -0.206 RESID 41 (E): CA 58.745 58.745 58.811 -0.066 RESID 41 (E): CB 28.723 28.723 29.047 -0.324 RESID 41 (E): H 7.762 7.762 7.994 -0.232 RESID 42 (A): N 122.040 122.040 122.974 -0.934 RESID 42 (A): HA 3.969 3.969 4.155 -0.186 RESID 42 (A): CA 55.169 55.169 54.640 0.529 RESID 42 (A): CB 18.370 18.370 18.397 -0.027 RESID 42 (A): H 8.191 8.191 7.365 0.826 RESID 43 (I): N 122.662 122.662 118.901 3.761 RESID 43 (I): HA 3.316 3.316 3.862 -0.546 RESID 43 (I): CA 64.598 64.598 64.209 0.389 RESID 43 (I): CB 38.487 38.487 37.564 0.923 RESID 43 (I): H 8.427 8.427 8.358 0.069 RESID 44 (K): N 117.349 117.349 117.737 -0.388 RESID 44 (K): HA 3.941 3.941 4.074 -0.133 RESID 44 (K): CA 58.701 58.701 58.491 0.210 RESID 44 (K): CB 31.991 31.991 31.829 0.162 RESID 44 (K): H 7.473 7.473 7.472 0.001 RESID 45 (R): N 114.723 114.723 116.865 -2.142 RESID 45 (R): HA 4.173 4.173 4.287 -0.114 RESID 45 (R): CA 57.406 57.406 57.127 0.279 RESID 45 (R): CB 30.337 30.337 31.055 -0.718 RESID 45 (R): H 7.150 7.150 7.704 -0.554 RESID 46 (N): N 115.919 115.919 117.969 -2.050 RESID 46 (N): HA 5.073 5.073 5.063 0.010 RESID 46 (N): CA 51.157 51.157 50.774 0.383 RESID 46 (N): CB 38.631 38.631 39.180 -0.549 RESID 46 (N): H 7.885 7.885 8.164 -0.279 RESID 47 (P): HA 4.732 4.732 4.510 0.222 RESID 47 (P): CA 64.205 64.205 64.302 -0.097 RESID 47 (P): CB 31.954 31.954 32.141 -0.187 RESID 48 (K): N 118.494 118.494 118.158 0.336 RESID 48 (K): HA 4.635 4.635 4.428 0.207 RESID 48 (K): CA 55.000 55.000 55.290 -0.290 RESID 48 (K): CB 31.427 31.427 31.358 0.069 RESID 48 (K): H 8.154 8.154 8.248 -0.094 RESID 49 (D): N 119.387 119.387 120.006 -0.619 RESID 49 (D): HA 4.690 4.690 4.495 0.195 RESID 49 (D): CA 52.878 52.878 53.274 -0.396 RESID 49 (D): CB 40.026 40.026 39.013 1.013 RESID 49 (D): H 7.317 7.317 8.053 -0.736 RESID 50 (A): N 128.206 128.206 123.698 4.508 RESID 50 (A): HA 4.041 4.041 4.043 -0.002 RESID 50 (A): CA 55.564 55.564 55.396 0.168 RESID 50 (A): CB 20.090 20.090 18.887 1.202 RESID 50 (A): H 8.466 8.466 7.588 0.878 RESID 51 (K): N 113.628 113.628 115.161 -1.533 RESID 51 (K): HA 3.877 3.877 4.224 -0.347 RESID 51 (K): CA 59.314 59.314 58.019 1.295 RESID 51 (K): CB 31.320 31.320 31.464 -0.144 RESID 51 (K): H 7.985 7.985 7.971 0.014 RESID 52 (L): N 117.207 117.207 121.091 -3.884 RESID 52 (L): HA 3.672 3.672 3.926 -0.254 RESID 52 (L): CA 57.278 57.278 57.051 0.227 RESID 52 (L): CB 42.092 42.092 40.735 1.357 RESID 52 (L): H 7.323 7.323 7.637 -0.314 RESID 53 (Y): N 116.167 116.167 117.140 -0.973 RESID 53 (Y): HA 3.878 3.878 4.133 -0.255 RESID 53 (Y): CA 61.573 61.573 59.358 2.215 RESID 53 (Y): CB 38.147 38.147 36.770 1.377 RESID 53 (Y): H 6.955 6.955 7.546 -0.591 RESID 54 (S): N 112.799 112.799 115.060 -2.261 RESID 54 (S): HA 3.976 3.976 4.292 -0.316 RESID 54 (S): CA 61.200 61.200 61.615 -0.415 RESID 54 (S): CB 62.184 62.184 62.544 -0.360 RESID 54 (S): H 7.661 7.661 7.905 -0.244 RESID 55 (N): N 119.126 119.126 119.907 -0.781 RESID 55 (N): HA 4.099 4.099 4.367 -0.268 RESID 55 (N): CA 55.241 55.241 55.293 -0.052 RESID 55 (N): CB 36.277 36.277 37.787 -1.510 RESID 55 (N): H 7.729 7.729 7.468 0.261 RESID 56 (R): N 122.589 122.589 121.655 0.934 RESID 56 (R): HA 4.133 4.133 3.752 0.381 RESID 56 (R): CA 61.560 61.560 58.976 2.584 RESID 56 (R): CB 29.069 29.069 30.141 -1.072 RESID 56 (R): H 8.329 8.329 7.602 0.727 RESID 57 (A): N 122.569 122.569 120.931 1.638 RESID 57 (A): HA 4.260 4.260 4.225 0.035 RESID 57 (A): CA 56.075 56.075 54.949 1.126 RESID 57 (A): CB 19.889 19.889 18.393 1.496 RESID 57 (A): H 8.857 8.857 8.163 0.694 RESID 58 (A): N 120.015 120.015 119.972 0.043 RESID 58 (A): HA 4.083 4.083 4.087 -0.004 RESID 58 (A): CA 55.050 55.050 54.207 0.843 RESID 58 (A): CB 17.824 17.824 17.747 0.077 RESID 58 (A): H 7.574 7.574 7.686 -0.112 RESID 59 (C): N 117.074 117.074 117.456 -0.382 RESID 59 (C): HA 4.062 4.062 4.079 -0.017 RESID 59 (C): CA 63.245 63.245 64.125 -0.880 RESID 59 (C): CB 26.827 26.827 27.771 -0.944 RESID 59 (C): H 7.523 7.523 7.359 0.165 RESID 60 (Y): N 118.554 118.554 119.705 -1.151 RESID 60 (Y): HA 4.287 4.287 4.226 0.061 RESID 60 (Y): CA 60.904 60.904 59.168 1.736 RESID 60 (Y): CB 38.277 38.277 37.150 1.127 RESID 60 (Y): H 8.684 8.684 7.969 0.715 RESID 61 (T): N 116.951 116.951 112.984 3.967 RESID 61 (T): HA 4.264 4.264 2.825 1.439 RESID 61 (T): CA 67.645 67.645 65.510 2.135 RESID 61 (T): CB 67.784 67.784 68.099 -0.315 RESID 61 (T): H 8.572 8.572 7.961 0.611 RESID 62 (K): N 122.578 122.578 121.873 0.705 RESID 62 (K): HA 3.924 3.924 4.309 -0.385 RESID 62 (K): CA 57.206 57.206 58.389 -1.183 RESID 62 (K): CB 30.794 30.794 32.276 -1.482 RESID 62 (K): H 7.410 7.410 7.850 -0.440 RESID 63 (L): N 117.404 117.404 118.736 -1.332 RESID 63 (L): HA 4.216 4.216 4.360 -0.144 RESID 63 (L): CA 54.045 54.045 55.115 -1.070 RESID 63 (L): CB 41.643 41.643 42.516 -0.873 RESID 63 (L): H 7.397 7.397 7.647 -0.250 RESID 64 (L): N 113.668 113.668 114.977 -1.309 RESID 64 (L): HA 2.970 2.970 4.237 -1.267 RESID 64 (L): CA 54.818 54.818 56.478 -1.660 RESID 64 (L): CB 37.251 37.251 39.230 -1.978 RESID 64 (L): H 7.457 7.457 7.757 -0.300 RESID 65 (E): N 120.636 120.636 120.317 0.319 RESID 65 (E): HA 4.403 4.403 4.369 0.034 RESID 65 (E): CA 53.230 53.230 55.247 -2.017 RESID 65 (E): CB 27.090 27.090 27.848 -0.758 RESID 65 (E): H 8.085 8.085 8.185 -0.100 RESID 66 (F): N 118.292 118.292 120.255 -1.963 RESID 66 (F): HA 4.026 4.026 4.121 -0.095 RESID 66 (F): CA 60.989 60.989 62.141 -1.152 RESID 66 (F): CB 38.283 38.283 38.763 -0.480 RESID 66 (F): H 6.812 6.812 8.005 -1.193 RESID 67 (Q): N 117.166 117.166 117.845 -0.679 RESID 67 (Q): HA 3.983 3.983 4.019 -0.036 RESID 67 (Q): CA 58.678 58.678 58.722 -0.044 RESID 67 (Q): CB 26.844 26.844 27.861 -1.017 RESID 67 (Q): H 8.589 8.589 8.536 0.053 RESID 68 (L): N 119.871 119.871 119.457 0.414 RESID 68 (L): HA 3.766 3.766 3.832 -0.066 RESID 68 (L): CA 57.475 57.475 56.933 0.542 RESID 68 (L): CB 38.020 38.020 40.622 -2.602 RESID 68 (L): H 7.422 7.422 7.854 -0.432 RESID 69 (A): N 121.380 121.380 121.433 -0.053 RESID 69 (A): HA 4.133 4.133 4.145 -0.012 RESID 69 (A): CA 55.828 55.828 55.001 0.827 RESID 69 (A): CB 18.507 18.507 18.582 -0.075 RESID 69 (A): H 7.871 7.871 7.656 0.215 RESID 70 (L): N 118.569 118.569 118.610 -0.041 RESID 70 (L): HA 3.814 3.814 3.911 -0.097 RESID 70 (L): CA 58.579 58.579 57.966 0.613 RESID 70 (L): CB 40.926 40.926 41.770 -0.844 RESID 70 (L): H 8.519 8.519 8.256 0.263 RESID 71 (K): N 119.700 119.700 117.269 2.431 RESID 71 (K): HA 3.977 3.977 3.948 0.029 RESID 71 (K): CA 59.195 59.195 58.985 0.210 RESID 71 (K): H 7.619 7.619 7.450 0.169 RESID 72 (D): N 121.506 121.506 121.795 -0.289 RESID 72 (D): HA 4.614 4.614 4.410 0.204 RESID 72 (D): CA 57.293 57.293 57.545 -0.252 RESID 72 (D): CB 39.982 39.982 40.864 -0.882 RESID 72 (D): H 7.460 7.460 8.337 -0.877 RESID 73 (C): N 118.302 118.302 117.393 0.909 RESID 73 (C): HA 3.834 3.834 4.503 -0.669 RESID 73 (C): CA 64.687 64.687 62.022 2.665 RESID 73 (C): CB 26.546 26.546 27.281 -0.735 RESID 73 (C): H 8.366 8.366 7.702 0.664 RESID 74 (E): N 117.660 117.660 118.827 -1.167 RESID 74 (E): HA 3.901 3.901 4.094 -0.193 RESID 74 (E): CA 58.213 58.213 58.773 -0.560 RESID 74 (E): CB 28.016 28.016 28.962 -0.946 RESID 74 (E): H 8.244 8.244 7.958 0.286 RESID 75 (E): N 119.807 119.807 116.953 2.854 RESID 75 (E): HA 3.893 3.893 4.232 -0.339 RESID 75 (E): CA 58.149 58.149 58.453 -0.304 RESID 75 (E): CB 26.674 26.674 30.210 -3.536 RESID 75 (E): H 7.394 7.394 7.851 -0.457 RESID 76 (C): N 118.342 118.342 117.452 0.890 RESID 76 (C): HA 3.841 3.841 4.197 -0.356 RESID 76 (C): CA 64.303 64.303 61.203 3.100 RESID 76 (C): CB 26.371 26.371 27.377 -1.006 RESID 76 (C): H 7.852 7.852 7.845 0.007 RESID 77 (I): N 117.728 117.728 122.282 -4.554 RESID 77 (I): HA 3.480 3.480 4.246 -0.766 RESID 77 (I): CA 64.209 64.209 64.200 0.009 RESID 77 (I): CB 38.549 38.549 37.788 0.762 RESID 77 (I): H 7.897 7.897 7.568 0.329 RESID 78 (Q): N 117.037 117.037 117.361 -0.324 RESID 78 (Q): HA 3.905 3.905 4.132 -0.227 RESID 78 (Q): CA 58.214 58.214 58.068 0.146 RESID 78 (Q): CB 28.350 28.350 28.738 -0.388 RESID 78 (Q): H 7.655 7.655 7.741 -0.086 RESID 79 (L): N 118.180 118.180 116.831 1.349 RESID 79 (L): HA 4.095 4.095 4.381 -0.286 RESID 79 (L): CA 56.515 56.515 55.454 1.061 RESID 79 (L): CB 44.044 44.044 43.339 0.705 RESID 79 (L): H 8.021 8.021 7.244 0.777 RESID 80 (E): N 117.250 117.250 118.453 -1.203 RESID 80 (E): HA 4.836 4.836 4.708 0.128 RESID 80 (E): CA 53.542 53.542 53.619 -0.077 RESID 80 (E): CB 30.779 30.779 31.176 -0.397 RESID 80 (E): H 8.403 8.403 7.844 0.559 RESID 81 (P): HA 4.866 4.866 4.703 0.163 RESID 81 (P): CA 64.745 64.745 64.771 -0.026 RESID 81 (P): CB 31.752 31.752 32.583 -0.831 RESID 82 (T): N 107.443 107.443 110.619 -3.176 RESID 82 (T): HA 4.607 4.607 4.287 0.320 RESID 82 (T): CA 61.139 61.139 60.047 1.092 RESID 82 (T): CB 68.785 68.785 68.905 -0.120 RESID 82 (T): H 8.129 8.129 7.804 0.325 RESID 83 (F): N 123.490 123.490 121.467 2.023 RESID 83 (F): HA 5.130 5.130 4.508 0.622 RESID 83 (F): CA 55.712 55.712 56.755 -1.043 RESID 83 (F): CB 38.263 38.263 38.315 -0.052 RESID 83 (F): H 8.022 8.022 7.606 0.416 RESID 84 (I): N 131.837 131.837 126.555 5.282 RESID 84 (I): HA 3.950 3.950 3.567 0.383 RESID 84 (I): CA 64.230 64.230 65.049 -0.819 RESID 84 (I): CB 37.969 37.969 37.895 0.074 RESID 84 (I): H 8.955 8.955 8.322 0.633 RESID 85 (K): N 115.465 115.465 118.619 -3.154 RESID 85 (K): HA 4.458 4.458 4.131 0.327 RESID 85 (K): CA 56.336 56.336 58.711 -2.375 RESID 85 (K): CB 31.481 31.481 31.391 0.090 RESID 85 (K): H 6.000 6.000 8.507 -2.507 RESID 86 (G): N 103.958 103.958 107.702 -3.744 RESID 86 (G): CA 48.161 48.161 46.944 1.218 RESID 86 (G): H 6.966 6.966 7.947 -0.981 RESID 87 (Y): N 115.851 115.851 121.847 -5.996 RESID 87 (Y): HA 3.940 3.940 3.948 -0.008 RESID 87 (Y): CA 60.197 60.197 61.470 -1.273 RESID 87 (Y): CB 38.233 38.233 37.824 0.409 RESID 87 (Y): H 6.814 6.814 7.356 -0.542 RESID 88 (T): N 109.840 109.840 115.590 -5.750 RESID 88 (T): HA 4.328 4.328 3.943 0.385 RESID 88 (T): CA 66.353 66.353 66.540 -0.187 RESID 88 (T): CB 66.371 66.371 68.629 -2.258 RESID 88 (T): H 8.318 8.318 8.136 0.182 RESID 89 (R): N 121.855 121.855 120.565 1.290 RESID 89 (R): HA 4.077 4.077 4.230 -0.153 RESID 89 (R): CA 59.029 59.029 58.358 0.671 RESID 89 (R): CB 29.273 29.273 29.634 -0.361 RESID 89 (R): H 8.320 8.320 8.160 0.160 RESID 90 (K): N 124.436 124.436 120.932 3.504 RESID 90 (K): HA 3.929 3.929 4.122 -0.193 RESID 90 (K): CA 59.862 59.862 58.886 0.976 RESID 90 (K): H 7.379 7.379 7.936 -0.557 RESID 91 (A): N 121.179 121.179 120.068 1.111 RESID 91 (A): HA 3.492 3.492 3.895 -0.403 RESID 91 (A): CA 55.053 55.053 54.600 0.453 RESID 91 (A): CB 15.445 15.445 17.561 -2.116 RESID 91 (A): H 8.460 8.460 7.953 0.507 RESID 92 (A): N 118.165 118.165 121.556 -3.391 RESID 92 (A): HA 4.124 4.124 4.324 -0.200 RESID 92 (A): CA 54.867 54.867 54.736 0.131 RESID 92 (A): CB 18.020 18.020 18.643 -0.623 RESID 92 (A): H 7.871 7.871 7.768 0.103 RESID 93 (A): N 123.065 123.065 122.019 1.046 RESID 93 (A): HA 3.990 3.990 4.160 -0.170 RESID 93 (A): CA 55.337 55.337 54.892 0.446 RESID 93 (A): CB 16.621 16.621 18.467 -1.846 RESID 93 (A): H 7.649 7.649 7.798 -0.149 RESID 94 (L): N 117.762 117.762 119.005 -1.243 RESID 94 (L): HA 4.116 4.116 3.793 0.323 RESID 94 (L): CA 57.650 57.650 57.837 -0.187 RESID 94 (L): CB 41.802 41.802 41.427 0.375 RESID 94 (L): H 7.847 7.847 8.162 -0.315 RESID 95 (E): N 121.139 121.139 119.317 1.822 RESID 95 (E): HA 3.355 3.355 3.985 -0.630 RESID 95 (E): CA 59.128 59.128 59.721 -0.593 RESID 95 (E): CB 29.393 29.393 29.781 -0.388 RESID 95 (E): H 8.971 8.971 8.323 0.648 RESID 96 (A): N 124.630 124.630 119.565 5.065 RESID 96 (A): HA 3.951 3.951 4.123 -0.172 RESID 96 (A): CA 54.572 54.572 54.052 0.520 RESID 96 (A): CB 17.359 17.359 18.521 -1.162 RESID 96 (A): H 7.890 7.890 7.530 0.360 RESID 97 (M): N 115.484 115.484 116.692 -1.208 RESID 97 (M): HA 3.714 3.714 4.421 -0.707 RESID 97 (M): CA 56.071 56.071 53.983 2.088 RESID 97 (M): CB 33.654 33.654 31.557 2.097 RESID 97 (M): H 7.155 7.155 7.222 -0.067 RESID 98 (K): N 112.882 112.882 114.568 -1.686 RESID 98 (K): HA 2.730 2.730 3.227 -0.497 RESID 98 (K): CA 56.752 56.752 57.134 -0.382 RESID 98 (K): CB 28.120 28.120 29.247 -1.127 RESID 98 (K): H 7.597 7.597 7.390 0.207 RESID 99 (D): N 120.642 120.642 120.307 0.335 RESID 99 (D): HA 4.837 4.837 4.717 0.120 RESID 99 (D): CA 50.762 50.762 51.537 -0.775 RESID 99 (D): CB 37.679 37.679 39.201 -1.522 RESID 99 (D): H 7.888 7.888 8.038 -0.150 RESID 100 (Y): N 117.948 117.948 119.726 -1.778 RESID 100 (Y): HA 3.945 3.945 4.168 -0.223 RESID 100 (Y): CA 61.934 61.934 60.561 1.373 RESID 100 (Y): CB 37.639 37.639 36.979 0.660 RESID 100 (Y): H 6.984 6.984 7.056 -0.072 RESID 101 (T): N 113.752 113.752 111.566 2.186 RESID 101 (T): HA 4.008 4.008 4.021 -0.013 RESID 101 (T): CA 65.857 65.857 65.586 0.271 RESID 101 (T): CB 67.689 67.689 68.121 -0.432 RESID 101 (T): H 8.543 8.543 8.281 0.262 RESID 102 (K): N 120.641 120.641 120.822 -0.181 RESID 102 (K): HA 4.142 4.142 4.770 -0.628 RESID 102 (K): CA 59.086 59.086 56.786 2.300 RESID 102 (K): CB 32.179 32.179 32.112 0.067 RESID 102 (K): H 7.348 7.348 7.729 -0.381 RESID 103 (A): N 120.302 120.302 123.941 -3.639 RESID 103 (A): HA 3.665 3.665 3.890 -0.225 RESID 103 (A): CA 55.656 55.656 55.481 0.174 RESID 103 (A): CB 18.889 18.889 18.559 0.330 RESID 103 (A): H 8.344 8.344 8.441 -0.097 RESID 104 (M): N 116.430 116.430 114.984 1.446 RESID 104 (M): HA 3.939 3.939 4.509 -0.570 RESID 104 (M): CA 61.020 61.020 59.300 1.720 RESID 104 (M): CB 33.904 33.904 32.386 1.518 RESID 104 (M): H 8.375 8.375 8.311 0.064 RESID 105 (D): N 117.449 117.449 120.497 -3.048 RESID 105 (D): HA 4.510 4.510 4.464 0.046 RESID 105 (D): CA 57.113 57.113 57.547 -0.434 RESID 105 (D): CB 40.209 40.209 40.387 -0.178 RESID 105 (D): H 7.319 7.319 8.200 -0.881 RESID 106 (V): N 121.168 121.168 120.088 1.080 RESID 106 (V): HA 3.750 3.750 3.786 -0.036 RESID 106 (V): CA 65.980 65.980 65.205 0.775 RESID 106 (V): CB 30.761 30.761 31.182 -0.421 RESID 106 (V): H 7.825 7.825 7.603 0.222 RESID 107 (Y): N 120.714 120.714 120.118 0.596 RESID 107 (Y): HA 4.271 4.271 4.189 0.082 RESID 107 (Y): CA 62.453 62.453 62.152 0.301 RESID 107 (Y): CB 38.154 38.154 37.519 0.635 RESID 107 (Y): H 9.215 9.215 8.489 0.726 RESID 108 (Q): N 117.293 117.293 118.529 -1.236 RESID 108 (Q): HA 3.833 3.833 3.880 -0.047 RESID 108 (Q): CA 58.702 58.702 58.871 -0.169 RESID 108 (Q): CB 28.245 28.245 28.278 -0.033 RESID 108 (Q): H 8.605 8.605 7.812 0.793 RESID 109 (K): N 120.342 120.342 118.444 1.898 RESID 109 (K): HA 4.002 4.002 4.074 -0.072 RESID 109 (K): CA 58.537 58.537 58.166 0.371 RESID 109 (K): CB 31.022 31.022 32.045 -1.024 RESID 109 (K): H 7.571 7.571 8.214 -0.643 RESID 110 (A): N 119.851 119.851 122.293 -2.442 RESID 110 (A): HA 3.779 3.779 3.911 -0.132 RESID 110 (A): CA 55.052 55.052 54.868 0.184 RESID 110 (A): CB 17.688 17.688 18.169 -0.481 RESID 110 (A): H 7.693 7.693 7.901 -0.208 RESID 111 (L): N 117.859 117.859 117.588 0.271 RESID 111 (L): HA 4.077 4.077 4.006 0.071 RESID 111 (L): CA 56.211 56.211 57.073 -0.862 RESID 111 (L): CB 41.809 41.809 41.933 -0.124 RESID 111 (L): H 7.811 7.811 8.011 -0.200 RESID 112 (D): N 118.421 118.421 117.319 1.102 RESID 112 (D): HA 4.251 4.251 4.421 -0.170 RESID 112 (D): CA 55.762 55.762 56.177 -0.415 RESID 112 (D): CB 39.195 39.195 41.110 -1.915 RESID 112 (D): H 8.099 8.099 7.753 0.346 RESID 113 (L): N 120.299 120.299 119.013 1.286 RESID 113 (L): HA 4.157 4.157 4.082 0.075 RESID 113 (L): CA 56.534 56.534 56.387 0.147 RESID 113 (L): CB 42.479 42.479 42.364 0.115 RESID 113 (L): H 7.319 7.319 7.326 -0.007 RESID 114 (D): N 118.196 118.196 113.814 4.382 RESID 114 (D): HA 4.638 4.638 4.782 -0.144 RESID 114 (D): CA 53.188 53.188 53.479 -0.291 RESID 114 (D): CB 41.267 41.267 42.779 -1.512 RESID 114 (D): H 8.190 8.190 7.613 0.577 RESID 115 (S): N 121.421 121.421 117.427 3.994 RESID 115 (S): HA 4.272 4.272 4.262 0.010 RESID 115 (S): CA 60.133 60.133 60.680 -0.547 RESID 115 (S): CB 62.791 62.791 62.980 -0.188 RESID 115 (S): H 8.775 8.775 8.669 0.106 RESID 116 (S): N 116.860 116.860 118.727 -1.867 RESID 116 (S): HA 4.481 4.481 4.234 0.247 RESID 116 (S): CA 57.961 57.961 61.184 -3.223 RESID 116 (S): CB 63.960 63.960 62.894 1.066 RESID 116 (S): H 8.404 8.404 8.117 0.287 RESID 117 (C): N 121.814 121.814 119.234 2.580 RESID 117 (C): HA 4.311 4.311 4.443 -0.132 RESID 117 (C): CA 58.972 58.972 58.232 0.740 RESID 117 (C): CB 25.866 25.866 26.755 -0.889 RESID 117 (C): H 7.401 7.401 7.959 -0.558 RESID 118 (K): N 105.939 105.939 120.971 -15.032 RESID 118 (K): HA 3.972 3.972 3.938 0.034 RESID 118 (K): CA 58.867 58.867 59.316 -0.449 RESID 118 (K): CB 32.356 32.356 31.872 0.484 RESID 118 (K): H 8.647 8.647 7.876 0.771 RESID 119 (E): N 117.724 117.724 118.839 -1.115 RESID 119 (E): HA 4.131 4.131 4.100 0.031 RESID 119 (E): CA 59.000 59.000 58.840 0.160 RESID 119 (E): CB 29.472 29.472 28.834 0.638 RESID 119 (E): H 8.998 8.998 8.465 0.533 RESID 120 (A): N 120.855 120.855 121.356 -0.501 RESID 120 (A): HA 4.368 4.368 4.228 0.140 RESID 120 (A): CA 53.306 53.306 54.262 -0.956 RESID 120 (A): CB 18.113 18.113 18.560 -0.447 RESID 120 (A): H 7.494 7.494 8.248 -0.754 RESID 121 (A): N 123.265 123.265 121.388 1.877 RESID 121 (A): HA 3.995 3.995 4.011 -0.016 RESID 121 (A): CA 54.792 54.792 55.479 -0.687 RESID 121 (A): CB 17.804 17.804 18.216 -0.412 RESID 121 (A): H 7.914 7.914 7.741 0.173 RESID 122 (D): N 118.732 118.732 117.980 0.752 RESID 122 (D): HA 4.271 4.271 4.399 -0.128 RESID 122 (D): CA 56.242 56.242 56.732 -0.490 RESID 122 (D): CB 39.115 39.115 40.691 -1.577 RESID 122 (D): H 8.964 8.964 8.014 0.950 RESID 123 (G): N 108.568 108.568 107.203 1.365 RESID 123 (G): CA 46.614 46.614 46.383 0.231 RESID 123 (G): H 7.572 7.572 7.544 0.028 RESID 124 (Y): N 122.944 122.944 123.126 -0.182 RESID 124 (Y): HA 3.614 3.614 3.797 -0.183 RESID 124 (Y): CA 63.184 63.184 60.227 2.957 RESID 124 (Y): CB 37.897 37.897 38.140 -0.243 RESID 124 (Y): H 8.162 8.162 7.758 0.404 RESID 125 (Q): N 115.988 115.988 117.221 -1.233 RESID 125 (Q): HA 3.875 3.875 3.593 0.282 RESID 125 (Q): CA 58.620 58.620 58.803 -0.183 RESID 125 (Q): CB 28.137 28.137 27.898 0.239 RESID 125 (Q): H 7.510 7.510 7.747 -0.237 RESID 126 (R): N 118.626 118.626 119.387 -0.761 RESID 126 (R): HA 3.933 3.933 4.005 -0.072 RESID 126 (R): CA 59.817 59.817 58.974 0.843 RESID 126 (R): CB 31.092 31.092 30.195 0.897 RESID 126 (R): H 8.139 8.139 7.438 0.701 RESID 127 (C): N 116.985 116.985 117.854 -0.869 RESID 127 (C): HA 3.889 3.889 3.981 -0.092 RESID 127 (C): CA 63.963 63.963 62.868 1.095 RESID 127 (C): CB 27.766 27.766 27.903 -0.137 RESID 127 (C): H 8.097 8.097 7.615 0.482 RESID 128 (M): N 120.493 120.493 119.106 1.387 RESID 128 (M): HA 3.989 3.989 3.853 0.136 RESID 128 (M): CA 58.420 58.420 58.532 -0.112 RESID 128 (M): CB 31.539 31.539 31.938 -0.399 RESID 128 (M): H 8.163 8.163 7.934 0.229 RESID 129 (M): N 115.583 115.583 116.298 -0.715 RESID 129 (M): HA 4.211 4.211 4.315 -0.104 RESID 129 (M): CA 56.677 56.677 57.599 -0.923 RESID 129 (M): CB 31.951 31.951 32.500 -0.549 RESID 129 (M): H 7.723 7.723 7.587 0.136 RESID 130 (A): N 121.061 121.061 122.507 -1.446 RESID 130 (A): HA 3.908 3.908 3.830 0.078 RESID 130 (A): CA 53.080 53.080 54.426 -1.346 RESID 130 (A): CB 16.504 16.504 17.717 -1.213 RESID 130 (A): H 7.458 7.458 7.476 -0.018 RESID 131 (Q): N 114.560 114.560 114.886 -0.326 RESID 131 (Q): HA 4.006 4.006 4.131 -0.125 RESID 131 (Q): CA 56.803 56.803 57.506 -0.703 RESID 131 (Q): CB 29.105 29.105 28.899 0.206 RESID 131 (Q): H 7.214 7.214 7.260 -0.046 RESID 132 (Y): N 117.856 117.856 117.561 0.295 RESID 132 (Y): HA 4.642 4.642 4.760 -0.118 RESID 132 (Y): CA 57.558 57.558 55.469 2.089 RESID 132 (Y): CB 38.312 38.312 37.387 0.925 RESID 132 (Y): H 7.545 7.545 7.240 0.305 N HA C CA CB H RESID 3 (H): -4.139 0.108 ----- ----- -0.189 0.048 RESID 4 (H): -0.683 -0.032 ----- -0.349 -3.926 0.355 RESID 5 (H): -1.886 -0.027 ----- -1.138 -1.759 -0.157 RESID 6 (H): -1.140 0.151 ----- -0.253 -1.319 0.757 RESID 7 (H): -4.004 0.214 ----- -1.049 -1.113 0.104 RESID 8 (H): -4.927 0.059 ----- 0.468 0.953 0.462 RESID 9 (S): 2.943 -0.057 ----- -1.118 -0.435 0.852 RESID 10 (H): -1.246 0.032 ----- ----- ----- 0.350 RESID 11 (M): -0.291 0.048 ----- -1.252 0.045 0.015 RESID 12 (N): 4.915 -0.102 ----- -0.159 -0.345 0.458 RESID 13 (P): ----- -0.033 ----- -0.758 -0.540 ----- RESID 14 (D): 2.711 -0.180 ----- 0.242 -2.562 0.168 RESID 15 (L): -2.726 0.028 ----- -1.205 -0.693 -0.477 RESID 16 (A): 1.615 0.034 ----- -1.161 -0.570 0.303 RESID 17 (L): 2.323 -0.056 ----- -1.631 -0.529 0.155 RESID 18 (M): 0.768 0.034 ----- -0.752 0.359 0.349 RESID 19 (V): 1.151 0.003 ----- -0.658 0.033 0.383 RESID 20 (K): 4.093 -0.206 ----- -0.563 0.088 0.463 RESID 21 (N): -0.539 0.175 ----- -2.624 -1.017 0.500 RESID 22 (K): 3.109 -0.261 ----- -0.557 -0.111 0.817 RESID 23 (G): 0.397 ----- ----- 1.049 ----- 0.621 RESID 24 (N): 0.001 -0.048 ----- -0.141 -0.832 0.608 RESID 25 (E): 0.544 -0.080 ----- -0.089 -0.406 0.764 RESID 26 (C): -1.964 0.030 ----- -0.155 0.230 0.074 RESID 27 (F): 2.069 -0.337 ----- -0.106 1.219 0.953 RESID 28 (Q): 3.151 -0.037 ----- 0.596 -0.085 0.506 RESID 29 (K): -0.552 -0.055 ----- 0.380 -0.124 -0.177 RESID 30 (G): 0.334 ----- ----- -0.306 ----- -0.334 RESID 31 (D): -2.893 -0.350 ----- -1.803 -0.424 -0.203 RESID 32 (Y): -2.679 -0.297 ----- -0.078 ----- -0.627 RESID 33 (P): ----- -0.143 ----- 0.390 -0.138 ----- RESID 34 (Q): -2.770 -0.050 ----- -0.490 0.549 -1.099 RESID 35 (A): -0.250 -0.021 ----- 0.437 0.136 0.198 RESID 36 (M): -0.880 -0.525 ----- 0.742 -1.989 0.639 RESID 37 (K): 2.796 -0.149 ----- 0.083 0.124 0.068 RESID 38 (H): -0.712 -0.039 ----- -0.167 -1.403 0.043 RESID 39 (Y): -0.805 0.054 ----- -0.496 -0.581 1.056 RESID 40 (T): 0.665 -0.062 ----- 0.367 0.108 0.442 RESID 41 (E): 1.896 -0.206 ----- -0.066 -0.324 -0.232 RESID 42 (A): -0.934 -0.186 ----- 0.529 -0.027 0.826 RESID 43 (I): 3.761 -0.546 ----- 0.389 0.923 0.069 RESID 44 (K): -0.388 -0.133 ----- 0.210 0.162 0.001 RESID 45 (R): -2.142 -0.114 ----- 0.279 -0.718 -0.554 RESID 46 (N): -2.050 0.010 ----- 0.383 -0.549 -0.279 RESID 47 (P): ----- 0.222 ----- -0.097 -0.187 ----- RESID 48 (K): 0.336 0.207 ----- -0.290 0.069 -0.094 RESID 49 (D): -0.619 0.195 ----- -0.396 1.013 -0.736 RESID 50 (A): 4.508 -0.002 ----- 0.168 1.202 0.878 RESID 51 (K): -1.533 -0.347 ----- 1.295 -0.144 0.014 RESID 52 (L): -3.884 -0.254 ----- 0.227 1.357 -0.314 RESID 53 (Y): -0.973 -0.255 ----- 2.215 1.377 -0.591 RESID 54 (S): -2.261 -0.316 ----- -0.415 -0.360 -0.244 RESID 55 (N): -0.781 -0.268 ----- -0.052 -1.510 0.261 RESID 56 (R): 0.934 0.381 ----- 2.584 -1.072 0.727 RESID 57 (A): 1.638 0.035 ----- 1.126 1.496 0.694 RESID 58 (A): 0.043 -0.004 ----- 0.843 0.077 -0.112 RESID 59 (C): -0.382 -0.017 ----- -0.880 -0.944 0.165 RESID 60 (Y): -1.151 0.061 ----- 1.736 1.127 0.715 RESID 61 (T): 3.967 1.439 ----- 2.135 -0.315 0.611 RESID 62 (K): 0.705 -0.385 ----- -1.183 -1.482 -0.440 RESID 63 (L): -1.332 -0.144 ----- -1.070 -0.873 -0.250 RESID 64 (L): -1.309 -1.267 ----- -1.660 -1.978 -0.300 RESID 65 (E): 0.319 0.034 ----- -2.017 -0.758 -0.100 RESID 66 (F): -1.963 -0.095 ----- -1.152 -0.480 -1.193 RESID 67 (Q): -0.679 -0.036 ----- -0.044 -1.017 0.053 RESID 68 (L): 0.414 -0.066 ----- 0.542 -2.602 -0.432 RESID 69 (A): -0.053 -0.012 ----- 0.827 -0.075 0.215 RESID 70 (L): -0.041 -0.097 ----- 0.613 -0.844 0.263 RESID 71 (K): 2.431 0.029 ----- 0.210 ----- 0.169 RESID 72 (D): -0.289 0.204 ----- -0.252 -0.882 -0.877 RESID 73 (C): 0.909 -0.669 ----- 2.665 -0.735 0.664 RESID 74 (E): -1.167 -0.193 ----- -0.560 -0.946 0.286 RESID 75 (E): 2.854 -0.339 ----- -0.304 -3.536 -0.457 RESID 76 (C): 0.890 -0.356 ----- 3.100 -1.006 0.007 RESID 77 (I): -4.554 -0.766 ----- 0.009 0.762 0.329 RESID 78 (Q): -0.324 -0.227 ----- 0.146 -0.388 -0.086 RESID 79 (L): 1.349 -0.286 ----- 1.061 0.705 0.777 RESID 80 (E): -1.203 0.128 ----- -0.077 -0.397 0.559 RESID 81 (P): ----- 0.163 ----- -0.026 -0.831 ----- RESID 82 (T): -3.176 0.320 ----- 1.092 -0.120 0.325 RESID 83 (F): 2.023 0.622 ----- -1.043 -0.052 0.416 RESID 84 (I): 5.282 0.383 ----- -0.819 0.074 0.633 RESID 85 (K): -3.154 0.327 ----- -2.375 0.090 -2.507 RESID 86 (G): -3.744 ----- ----- 1.218 ----- -0.981 RESID 87 (Y): -5.996 -0.008 ----- -1.273 0.409 -0.542 RESID 88 (T): -5.750 0.385 ----- -0.187 -2.258 0.182 RESID 89 (R): 1.290 -0.153 ----- 0.671 -0.361 0.160 RESID 90 (K): 3.504 -0.193 ----- 0.976 ----- -0.557 RESID 91 (A): 1.111 -0.403 ----- 0.453 -2.116 0.507 RESID 92 (A): -3.391 -0.200 ----- 0.131 -0.623 0.103 RESID 93 (A): 1.046 -0.170 ----- 0.446 -1.846 -0.149 RESID 94 (L): -1.243 0.323 ----- -0.187 0.375 -0.315 RESID 95 (E): 1.822 -0.630 ----- -0.593 -0.388 0.648 RESID 96 (A): 5.065 -0.172 ----- 0.520 -1.162 0.360 RESID 97 (M): -1.208 -0.707 ----- 2.088 2.097 -0.067 RESID 98 (K): -1.686 -0.497 ----- -0.382 -1.127 0.207 RESID 99 (D): 0.335 0.120 ----- -0.775 -1.522 -0.150 RESID 100 (Y): -1.778 -0.223 ----- 1.373 0.660 -0.072 RESID 101 (T): 2.186 -0.013 ----- 0.271 -0.432 0.262 RESID 102 (K): -0.181 -0.628 ----- 2.300 0.067 -0.381 RESID 103 (A): -3.639 -0.225 ----- 0.174 0.330 -0.097 RESID 104 (M): 1.446 -0.570 ----- 1.720 1.518 0.064 RESID 105 (D): -3.048 0.046 ----- -0.434 -0.178 -0.881 RESID 106 (V): 1.080 -0.036 ----- 0.775 -0.421 0.222 RESID 107 (Y): 0.596 0.082 ----- 0.301 0.635 0.726 RESID 108 (Q): -1.236 -0.047 ----- -0.169 -0.033 0.793 RESID 109 (K): 1.898 -0.072 ----- 0.371 -1.024 -0.643 RESID 110 (A): -2.442 -0.132 ----- 0.184 -0.481 -0.208 RESID 111 (L): 0.271 0.071 ----- -0.862 -0.124 -0.200 RESID 112 (D): 1.102 -0.170 ----- -0.415 -1.915 0.346 RESID 113 (L): 1.286 0.075 ----- 0.147 0.115 -0.007 RESID 114 (D): 4.382 -0.144 ----- -0.291 -1.512 0.577 RESID 115 (S): 3.994 0.010 ----- -0.547 -0.188 0.106 RESID 116 (S): -1.867 0.247 ----- -3.223 1.066 0.287 RESID 117 (C): 2.580 -0.132 ----- 0.740 -0.889 -0.558 RESID 118 (K): -15.032 0.034 ----- -0.449 0.484 0.771 RESID 119 (E): -1.115 0.031 ----- 0.160 0.638 0.533 RESID 120 (A): -0.501 0.140 ----- -0.956 -0.447 -0.754 RESID 121 (A): 1.877 -0.016 ----- -0.687 -0.412 0.173 RESID 122 (D): 0.752 -0.128 ----- -0.490 -1.577 0.950 RESID 123 (G): 1.365 ----- ----- 0.231 ----- 0.028 RESID 124 (Y): -0.182 -0.183 ----- 2.957 -0.243 0.404 RESID 125 (Q): -1.233 0.282 ----- -0.183 0.239 -0.237 RESID 126 (R): -0.761 -0.072 ----- 0.843 0.897 0.701 RESID 127 (C): -0.869 -0.092 ----- 1.095 -0.137 0.482 RESID 128 (M): 1.387 0.136 ----- -0.112 -0.399 0.229 RESID 129 (M): -0.715 -0.104 ----- -0.923 -0.549 0.136 RESID 130 (A): -1.446 0.078 ----- -1.346 -1.213 -0.018 RESID 131 (Q): -0.326 -0.125 ----- -0.703 0.206 -0.046 RESID 132 (Y): 0.295 -0.118 ----- 2.089 0.925 0.305 DATA CS_STAT_INFO N RMS: 2.631 ppm Count: 127 Average Difference: 0.189 +/- 2.634 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 136 Average Difference: 0.102 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 129 Average Difference: -0.014 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.051 ppm Count: 122 Average Difference: 0.368 +/- 0.988 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 127 Average Difference: -0.100 +/- 0.526 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 110.393 -0.407 RESID 2 (G): CA 44.810 44.810 45.032 -0.222 RESID 2 (G): H 8.520 8.520 8.531 -0.011 RESID 3 (H): N 117.442 117.442 120.272 -2.830 RESID 3 (H): HA 4.620 4.620 4.401 0.219 RESID 3 (H): CB 28.428 28.428 30.100 -1.672 RESID 3 (H): H 8.406 8.406 8.471 -0.065 RESID 4 (H): N 118.932 118.932 123.599 -4.667 RESID 4 (H): HA 4.628 4.628 4.812 -0.184 RESID 4 (H): CA 54.907 54.907 55.066 -0.159 RESID 4 (H): CB 28.198 28.198 31.135 -2.937 RESID 4 (H): H 8.552 8.552 7.822 0.730 RESID 5 (H): N 119.580 119.580 120.765 -1.185 RESID 5 (H): HA 4.648 4.648 4.663 -0.015 RESID 5 (H): CA 55.133 55.133 55.818 -0.685 RESID 5 (H): CB 28.761 28.761 32.743 -3.982 RESID 5 (H): H 8.615 8.615 8.385 0.230 RESID 6 (H): N 121.369 121.369 121.416 -0.047 RESID 6 (H): HA 4.648 4.648 4.450 0.198 RESID 6 (H): CA 54.949 54.949 56.160 -1.211 RESID 6 (H): CB 29.100 29.100 30.426 -1.326 RESID 6 (H): H 8.732 8.732 8.024 0.708 RESID 7 (H): N 120.276 120.276 123.775 -3.499 RESID 7 (H): HA 4.642 4.642 4.430 0.212 RESID 7 (H): CA 55.147 55.147 57.709 -2.562 RESID 7 (H): CB 28.825 28.825 30.268 -1.443 RESID 7 (H): H 8.708 8.708 8.959 -0.251 RESID 8 (H): N 120.007 120.007 116.774 3.233 RESID 8 (H): HA 4.696 4.696 4.640 0.056 RESID 8 (H): CA 54.861 54.861 56.172 -1.311 RESID 8 (H): CB 28.696 28.696 30.209 -1.513 RESID 8 (H): H 8.708 8.708 8.177 0.531 RESID 9 (S): N 117.977 117.977 114.669 3.308 RESID 9 (S): HA 4.404 4.404 4.652 -0.248 RESID 9 (S): CA 57.718 57.718 57.490 0.228 RESID 9 (S): CB 63.246 63.246 63.702 -0.456 RESID 9 (S): H 8.535 8.535 7.441 1.094 RESID 10 (H): N 120.441 120.441 128.729 -8.288 RESID 10 (H): HA 4.695 4.695 4.707 -0.012 RESID 10 (H): H 8.744 8.744 9.324 -0.580 RESID 11 (M): N 122.004 122.004 118.676 3.328 RESID 11 (M): HA 4.427 4.427 4.506 -0.079 RESID 11 (M): CA 54.665 54.665 55.697 -1.032 RESID 11 (M): CB 32.913 32.913 34.430 -1.517 RESID 11 (M): H 8.443 8.443 7.765 0.678 RESID 12 (N): N 121.852 121.852 117.172 4.680 RESID 12 (N): HA 4.937 4.937 4.495 0.442 RESID 12 (N): CA 51.380 51.380 53.565 -2.185 RESID 12 (N): CB 38.313 38.313 38.241 0.072 RESID 12 (N): H 8.631 8.631 7.976 0.655 RESID 13 (P): HA 4.360 4.360 4.247 0.113 RESID 13 (P): CA 63.149 63.149 64.375 -1.226 RESID 13 (P): CB 31.752 31.752 31.966 -0.214 RESID 14 (D): N 119.643 119.643 114.416 5.227 RESID 14 (D): HA 4.543 4.543 4.616 -0.073 RESID 14 (D): CA 54.028 54.028 54.035 -0.007 RESID 14 (D): CB 39.762 39.762 41.313 -1.551 RESID 14 (D): H 8.344 8.344 7.793 0.551 RESID 15 (L): N 123.333 123.333 125.540 -2.207 RESID 15 (L): HA 4.149 4.149 4.088 0.061 RESID 15 (L): CA 56.443 56.443 57.907 -1.464 RESID 15 (L): CB 41.376 41.376 42.143 -0.767 RESID 15 (L): H 8.119 8.119 8.591 -0.472 RESID 16 (A): N 121.879 121.879 119.576 2.303 RESID 16 (A): HA 4.114 4.114 4.100 0.014 RESID 16 (A): CA 53.370 53.370 54.341 -0.971 RESID 16 (A): CB 18.048 18.048 18.750 -0.702 RESID 16 (A): H 8.212 8.212 7.983 0.229 RESID 17 (L): N 118.990 118.990 116.760 2.230 RESID 17 (L): HA 4.139 4.139 4.362 -0.223 RESID 17 (L): CA 56.109 56.109 57.471 -1.362 RESID 17 (L): CB 41.376 41.376 42.436 -1.060 RESID 17 (L): H 7.719 7.719 7.559 0.160 RESID 18 (M): N 118.534 118.534 118.696 -0.162 RESID 18 (M): HA 4.274 4.274 4.336 -0.062 RESID 18 (M): CA 56.497 56.497 57.109 -0.612 RESID 18 (M): CB 31.787 31.787 31.280 0.506 RESID 18 (M): H 7.996 7.996 7.633 0.363 RESID 19 (V): N 119.243 119.243 119.327 -0.084 RESID 19 (V): HA 3.833 3.833 3.800 0.033 RESID 19 (V): CA 63.734 63.734 65.704 -1.970 RESID 19 (V): CB 31.656 31.656 31.402 0.254 RESID 19 (V): H 7.915 7.915 8.036 -0.121 RESID 20 (K): N 123.321 123.321 118.002 5.319 RESID 20 (K): HA 3.977 3.977 4.228 -0.251 RESID 20 (K): CA 58.343 58.343 59.141 -0.798 RESID 20 (K): CB 31.996 31.996 31.890 0.106 RESID 20 (K): H 8.139 8.139 7.687 0.452 RESID 21 (N): N 118.732 118.732 120.017 -1.285 RESID 21 (N): HA 4.578 4.578 4.504 0.074 RESID 21 (N): CA 54.240 54.240 56.188 -1.948 RESID 21 (N): CB 37.739 37.739 38.191 -0.452 RESID 21 (N): H 8.349 8.349 7.884 0.465 RESID 22 (K): N 121.941 121.941 119.603 2.338 RESID 22 (K): HA 4.024 4.024 4.359 -0.335 RESID 22 (K): CA 58.310 58.310 58.981 -0.671 RESID 22 (K): CB 31.519 31.519 31.815 -0.296 RESID 22 (K): H 8.185 8.185 7.706 0.479 RESID 23 (G): N 107.792 107.792 108.643 -0.851 RESID 23 (G): CA 47.766 47.766 47.021 0.745 RESID 23 (G): H 8.336 8.336 7.983 0.353 RESID 24 (N): N 120.049 120.049 120.704 -0.655 RESID 24 (N): HA 4.584 4.584 4.564 0.020 RESID 24 (N): CA 55.201 55.201 55.554 -0.353 RESID 24 (N): CB 37.570 37.570 38.248 -0.678 RESID 24 (N): H 8.337 8.337 8.231 0.106 RESID 25 (E): N 121.510 121.510 121.217 0.293 RESID 25 (E): HA 4.047 4.047 4.062 -0.015 RESID 25 (E): CA 58.976 58.976 59.456 -0.480 RESID 25 (E): CB 29.103 29.103 29.623 -0.520 RESID 25 (E): H 8.366 8.366 8.116 0.250 RESID 26 (C): N 116.512 116.512 118.254 -1.742 RESID 26 (C): HA 4.102 4.102 3.989 0.113 RESID 26 (C): CA 63.004 63.004 63.304 -0.300 RESID 26 (C): CB 26.256 26.256 26.449 -0.193 RESID 26 (C): H 8.092 8.092 7.936 0.156 RESID 27 (F): N 122.066 122.066 120.466 1.600 RESID 27 (F): HA 3.752 3.752 4.506 -0.754 RESID 27 (F): CA 61.480 61.480 61.242 0.238 RESID 27 (F): CB 39.902 39.902 38.962 0.940 RESID 27 (F): H 8.756 8.756 7.629 1.127 RESID 28 (Q): N 119.430 119.430 119.033 0.397 RESID 28 (Q): HA 4.016 4.016 4.060 -0.044 RESID 28 (Q): CA 58.125 58.125 57.993 0.132 RESID 28 (Q): CB 28.210 28.210 28.221 -0.011 RESID 28 (Q): H 8.574 8.574 7.974 0.600 RESID 29 (K): N 116.011 116.011 116.725 -0.714 RESID 29 (K): HA 4.244 4.244 4.273 -0.029 RESID 29 (K): CA 56.098 56.098 55.999 0.099 RESID 29 (K): CB 32.536 32.536 32.728 -0.193 RESID 29 (K): H 7.410 7.410 7.778 -0.368 RESID 30 (G): N 107.636 107.636 107.288 0.348 RESID 30 (G): CA 44.583 44.583 44.772 -0.189 RESID 30 (G): H 7.566 7.566 7.809 -0.243 RESID 31 (D): N 120.587 120.587 121.959 -1.372 RESID 31 (D): HA 4.668 4.668 4.801 -0.133 RESID 31 (D): CA 51.041 51.041 52.524 -1.483 RESID 31 (D): CB 38.718 38.718 40.499 -1.781 RESID 31 (D): H 7.826 7.826 7.674 0.152 RESID 32 (Y): N 120.190 120.190 126.407 -6.217 RESID 32 (Y): HA 3.772 3.772 4.527 -0.755 RESID 32 (Y): CA 62.254 62.254 61.781 0.473 RESID 32 (Y): H 7.313 7.313 8.141 -0.828 RESID 33 (P): HA 4.220 4.220 4.362 -0.142 RESID 33 (P): CA 66.355 66.355 65.945 0.410 RESID 33 (P): CB 31.287 31.287 31.562 -0.275 RESID 34 (Q): N 115.797 115.797 118.407 -2.610 RESID 34 (Q): HA 3.925 3.925 4.054 -0.129 RESID 34 (Q): CA 58.164 58.164 57.903 0.261 RESID 34 (Q): CB 28.378 28.378 27.094 1.284 RESID 34 (Q): H 7.278 7.278 8.163 -0.885 RESID 35 (A): N 121.852 121.852 123.121 -1.269 RESID 35 (A): HA 4.072 4.072 4.090 -0.018 RESID 35 (A): CA 55.597 55.597 54.919 0.678 RESID 35 (A): CB 18.545 18.545 17.871 0.674 RESID 35 (A): H 8.376 8.376 8.345 0.031 RESID 36 (M): N 116.867 116.867 117.569 -0.702 RESID 36 (M): HA 3.887 3.887 4.062 -0.175 RESID 36 (M): CA 59.400 59.400 59.369 0.031 RESID 36 (M): CB 30.626 30.626 32.588 -1.962 RESID 36 (M): H 8.538 8.538 7.899 0.639 RESID 37 (K): N 122.037 122.037 117.985 4.052 RESID 37 (K): HA 3.912 3.912 4.005 -0.093 RESID 37 (K): CA 59.225 59.225 59.198 0.027 RESID 37 (K): CB 32.196 32.196 32.024 0.172 RESID 37 (K): H 7.599 7.599 7.808 -0.209 RESID 38 (H): N 117.718 117.718 118.279 -0.561 RESID 38 (H): HA 4.635 4.635 4.694 -0.059 RESID 38 (H): CA 58.000 58.000 58.103 -0.103 RESID 38 (H): CB 28.000 28.000 29.447 -1.447 RESID 38 (H): H 7.908 7.908 7.933 -0.025 RESID 39 (Y): N 118.987 118.987 119.113 -0.126 RESID 39 (Y): HA 4.465 4.465 4.407 0.058 RESID 39 (Y): CA 60.253 60.253 59.804 0.449 RESID 39 (Y): CB 36.791 36.791 37.643 -0.852 RESID 39 (Y): H 9.156 9.156 8.064 1.092 RESID 40 (T): N 117.147 117.147 116.838 0.309 RESID 40 (T): HA 3.872 3.872 3.943 -0.071 RESID 40 (T): CA 67.449 67.449 67.093 0.356 RESID 40 (T): CB 68.728 68.728 68.506 0.222 RESID 40 (T): H 8.476 8.476 8.057 0.419 RESID 41 (E): N 122.067 122.067 120.305 1.762 RESID 41 (E): HA 3.979 3.979 4.062 -0.083 RESID 41 (E): CA 58.745 58.745 59.282 -0.537 RESID 41 (E): CB 28.723 28.723 28.896 -0.173 RESID 41 (E): H 7.762 7.762 8.116 -0.354 RESID 42 (A): N 122.040 122.040 122.394 -0.354 RESID 42 (A): HA 3.969 3.969 4.160 -0.191 RESID 42 (A): CA 55.169 55.169 54.522 0.647 RESID 42 (A): CB 18.370 18.370 18.379 -0.009 RESID 42 (A): H 8.191 8.191 7.592 0.599 RESID 43 (I): N 122.662 122.662 118.299 4.363 RESID 43 (I): HA 3.316 3.316 3.961 -0.645 RESID 43 (I): CA 64.598 64.598 63.529 1.069 RESID 43 (I): CB 38.487 38.487 37.770 0.717 RESID 43 (I): H 8.427 8.427 7.963 0.464 RESID 44 (K): N 117.349 117.349 118.438 -1.089 RESID 44 (K): HA 3.941 3.941 4.119 -0.178 RESID 44 (K): CA 58.701 58.701 57.861 0.840 RESID 44 (K): CB 31.991 31.991 32.116 -0.125 RESID 44 (K): H 7.473 7.473 7.631 -0.158 RESID 45 (R): N 114.723 114.723 116.108 -1.385 RESID 45 (R): HA 4.173 4.173 4.315 -0.142 RESID 45 (R): CA 57.406 57.406 57.050 0.356 RESID 45 (R): CB 30.337 30.337 30.970 -0.633 RESID 45 (R): H 7.150 7.150 7.427 -0.277 RESID 46 (N): N 115.919 115.919 116.169 -0.250 RESID 46 (N): HA 5.073 5.073 5.146 -0.073 RESID 46 (N): CA 51.157 51.157 51.353 -0.196 RESID 46 (N): CB 38.631 38.631 39.699 -1.068 RESID 46 (N): H 7.885 7.885 8.084 -0.199 RESID 47 (P): HA 4.732 4.732 4.553 0.179 RESID 47 (P): CA 64.205 64.205 64.234 -0.029 RESID 47 (P): CB 31.954 31.954 31.855 0.099 RESID 48 (K): N 118.494 118.494 116.117 2.377 RESID 48 (K): HA 4.635 4.635 4.390 0.245 RESID 48 (K): CA 55.000 55.000 55.902 -0.902 RESID 48 (K): CB 31.427 31.427 31.762 -0.334 RESID 48 (K): H 8.154 8.154 8.147 0.007 RESID 49 (D): N 119.387 119.387 121.287 -1.900 RESID 49 (D): HA 4.690 4.690 4.666 0.024 RESID 49 (D): CA 52.878 52.878 54.242 -1.363 RESID 49 (D): CB 40.026 40.026 42.595 -2.569 RESID 49 (D): H 7.317 7.317 7.350 -0.033 RESID 50 (A): N 128.206 128.206 129.010 -0.804 RESID 50 (A): HA 4.041 4.041 4.118 -0.077 RESID 50 (A): CA 55.564 55.564 54.964 0.600 RESID 50 (A): CB 20.090 20.090 18.886 1.204 RESID 50 (A): H 8.466 8.466 8.656 -0.190 RESID 51 (K): N 113.628 113.628 119.628 -6.000 RESID 51 (K): HA 3.877 3.877 4.201 -0.324 RESID 51 (K): CA 59.314 59.314 58.290 1.024 RESID 51 (K): CB 31.320 31.320 31.207 0.113 RESID 51 (K): H 7.985 7.985 8.075 -0.090 RESID 52 (L): N 117.207 117.207 121.308 -4.101 RESID 52 (L): HA 3.672 3.672 3.843 -0.171 RESID 52 (L): CA 57.278 57.278 58.264 -0.986 RESID 52 (L): CB 42.092 42.092 40.788 1.304 RESID 52 (L): H 7.323 7.323 8.132 -0.809 RESID 53 (Y): N 116.167 116.167 117.636 -1.469 RESID 53 (Y): HA 3.878 3.878 4.168 -0.290 RESID 53 (Y): CA 61.573 61.573 61.019 0.554 RESID 53 (Y): CB 38.147 38.147 37.915 0.232 RESID 53 (Y): H 6.955 6.955 7.914 -0.959 RESID 54 (S): N 112.799 112.799 114.287 -1.488 RESID 54 (S): HA 3.976 3.976 4.234 -0.258 RESID 54 (S): CA 61.200 61.200 61.119 0.081 RESID 54 (S): CB 62.184 62.184 62.462 -0.278 RESID 54 (S): H 7.661 7.661 7.679 -0.018 RESID 55 (N): N 119.126 119.126 120.608 -1.482 RESID 55 (N): HA 4.099 4.099 4.309 -0.210 RESID 55 (N): CA 55.241 55.241 55.057 0.184 RESID 55 (N): CB 36.277 36.277 37.733 -1.456 RESID 55 (N): H 7.729 7.729 7.955 -0.226 RESID 56 (R): N 122.589 122.589 119.596 2.993 RESID 56 (R): HA 4.133 4.133 3.444 0.689 RESID 56 (R): CA 61.560 61.560 59.018 2.542 RESID 56 (R): CB 29.069 29.069 29.689 -0.619 RESID 56 (R): H 8.329 8.329 7.552 0.777 RESID 57 (A): N 122.569 122.569 120.987 1.582 RESID 57 (A): HA 4.260 4.260 4.214 0.046 RESID 57 (A): CA 56.075 56.075 54.688 1.387 RESID 57 (A): CB 19.889 19.889 18.137 1.752 RESID 57 (A): H 8.857 8.857 7.794 1.063 RESID 58 (A): N 120.015 120.015 121.059 -1.044 RESID 58 (A): HA 4.083 4.083 3.947 0.136 RESID 58 (A): CA 55.050 55.050 54.730 0.320 RESID 58 (A): CB 17.824 17.824 17.772 0.052 RESID 58 (A): H 7.574 7.574 7.655 -0.081 RESID 59 (C): N 117.074 117.074 117.086 -0.012 RESID 59 (C): HA 4.062 4.062 4.100 -0.038 RESID 59 (C): CA 63.245 63.245 63.122 0.123 RESID 59 (C): CB 26.827 26.827 27.735 -0.908 RESID 59 (C): H 7.523 7.523 7.077 0.446 RESID 60 (Y): N 118.554 118.554 119.281 -0.727 RESID 60 (Y): HA 4.287 4.287 4.123 0.164 RESID 60 (Y): CA 60.904 60.904 59.484 1.420 RESID 60 (Y): CB 38.277 38.277 37.358 0.919 RESID 60 (Y): H 8.684 8.684 7.999 0.685 RESID 61 (T): N 116.951 116.951 111.553 5.398 RESID 61 (T): HA 4.264 4.264 2.807 1.457 RESID 61 (T): CA 67.645 67.645 65.449 2.196 RESID 61 (T): CB 67.784 67.784 68.274 -0.490 RESID 61 (T): H 8.572 8.572 7.975 0.597 RESID 62 (K): N 122.578 122.578 121.741 0.837 RESID 62 (K): HA 3.924 3.924 4.264 -0.340 RESID 62 (K): CA 57.206 57.206 58.380 -1.174 RESID 62 (K): CB 30.794 30.794 32.251 -1.457 RESID 62 (K): H 7.410 7.410 7.703 -0.293 RESID 63 (L): N 117.404 117.404 117.989 -0.585 RESID 63 (L): HA 4.216 4.216 4.364 -0.148 RESID 63 (L): CA 54.045 54.045 55.128 -1.083 RESID 63 (L): CB 41.643 41.643 42.396 -0.753 RESID 63 (L): H 7.397 7.397 7.665 -0.268 RESID 64 (L): N 113.668 113.668 114.929 -1.261 RESID 64 (L): HA 2.970 2.970 4.187 -1.217 RESID 64 (L): CA 54.818 54.818 55.927 -1.109 RESID 64 (L): CB 37.251 37.251 39.177 -1.926 RESID 64 (L): H 7.457 7.457 7.633 -0.176 RESID 65 (E): N 120.636 120.636 120.369 0.267 RESID 65 (E): HA 4.403 4.403 4.427 -0.024 RESID 65 (E): CA 53.230 53.230 54.934 -1.704 RESID 65 (E): CB 27.090 27.090 27.597 -0.507 RESID 65 (E): H 8.085 8.085 8.227 -0.142 RESID 66 (F): N 118.292 118.292 119.854 -1.562 RESID 66 (F): HA 4.026 4.026 4.106 -0.080 RESID 66 (F): CA 60.989 60.989 62.217 -1.228 RESID 66 (F): CB 38.283 38.283 38.839 -0.555 RESID 66 (F): H 6.812 6.812 7.872 -1.060 RESID 67 (Q): N 117.166 117.166 117.731 -0.565 RESID 67 (Q): HA 3.983 3.983 4.055 -0.072 RESID 67 (Q): CA 58.678 58.678 58.688 -0.010 RESID 67 (Q): CB 26.844 26.844 27.911 -1.067 RESID 67 (Q): H 8.589 8.589 8.562 0.027 RESID 68 (L): N 119.871 119.871 119.605 0.266 RESID 68 (L): HA 3.766 3.766 3.954 -0.188 RESID 68 (L): CA 57.475 57.475 56.855 0.620 RESID 68 (L): CB 38.020 38.020 40.801 -2.781 RESID 68 (L): H 7.422 7.422 7.827 -0.405 RESID 69 (A): N 121.380 121.380 122.244 -0.864 RESID 69 (A): HA 4.133 4.133 4.181 -0.048 RESID 69 (A): CA 55.828 55.828 55.103 0.725 RESID 69 (A): CB 18.507 18.507 18.484 0.023 RESID 69 (A): H 7.871 7.871 7.680 0.191 RESID 70 (L): N 118.569 118.569 118.923 -0.354 RESID 70 (L): HA 3.814 3.814 4.005 -0.191 RESID 70 (L): CA 58.579 58.579 57.517 1.062 RESID 70 (L): CB 40.926 40.926 41.942 -1.016 RESID 70 (L): H 8.519 8.519 8.157 0.362 RESID 71 (K): N 119.700 119.700 117.450 2.250 RESID 71 (K): HA 3.977 3.977 3.970 0.007 RESID 71 (K): CA 59.195 59.195 58.996 0.199 RESID 71 (K): H 7.619 7.619 7.426 0.193 RESID 72 (D): N 121.506 121.506 121.509 -0.003 RESID 72 (D): HA 4.614 4.614 4.634 -0.020 RESID 72 (D): CA 57.293 57.293 58.471 -1.178 RESID 72 (D): CB 39.982 39.982 41.268 -1.286 RESID 72 (D): H 7.460 7.460 8.515 -1.055 RESID 73 (C): N 118.302 118.302 117.359 0.943 RESID 73 (C): HA 3.834 3.834 4.577 -0.743 RESID 73 (C): CA 64.687 64.687 60.366 4.321 RESID 73 (C): CB 26.546 26.546 27.359 -0.813 RESID 73 (C): H 8.366 8.366 7.640 0.726 RESID 74 (E): N 117.660 117.660 120.422 -2.762 RESID 74 (E): HA 3.901 3.901 4.082 -0.181 RESID 74 (E): CA 58.213 58.213 58.602 -0.389 RESID 74 (E): CB 28.016 28.016 28.881 -0.865 RESID 74 (E): H 8.244 8.244 8.161 0.083 RESID 75 (E): N 119.807 119.807 117.358 2.449 RESID 75 (E): HA 3.893 3.893 4.156 -0.263 RESID 75 (E): CA 58.149 58.149 58.433 -0.284 RESID 75 (E): CB 26.674 26.674 29.976 -3.302 RESID 75 (E): H 7.394 7.394 7.667 -0.273 RESID 76 (C): N 118.342 118.342 116.729 1.613 RESID 76 (C): HA 3.841 3.841 4.047 -0.206 RESID 76 (C): CA 64.303 64.303 60.238 4.065 RESID 76 (C): CB 26.371 26.371 26.503 -0.132 RESID 76 (C): H 7.852 7.852 7.915 -0.063 RESID 77 (I): N 117.728 117.728 120.151 -2.423 RESID 77 (I): HA 3.480 3.480 3.476 0.004 RESID 77 (I): CA 64.209 64.209 63.670 0.539 RESID 77 (I): CB 38.549 38.549 37.824 0.725 RESID 77 (I): H 7.897 7.897 6.974 0.923 RESID 78 (Q): N 117.037 117.037 116.653 0.384 RESID 78 (Q): HA 3.905 3.905 4.094 -0.189 RESID 78 (Q): CA 58.214 58.214 57.337 0.877 RESID 78 (Q): CB 28.350 28.350 28.840 -0.490 RESID 78 (Q): H 7.655 7.655 7.538 0.117 RESID 79 (L): N 118.180 118.180 119.062 -0.882 RESID 79 (L): HA 4.095 4.095 4.278 -0.183 RESID 79 (L): CA 56.515 56.515 56.270 0.245 RESID 79 (L): CB 44.044 44.044 42.974 1.070 RESID 79 (L): H 8.021 8.021 7.045 0.976 RESID 80 (E): N 117.250 117.250 116.699 0.551 RESID 80 (E): HA 4.836 4.836 4.738 0.098 RESID 80 (E): CA 53.542 53.542 53.263 0.279 RESID 80 (E): CB 30.779 30.779 31.207 -0.428 RESID 80 (E): H 8.403 8.403 7.883 0.520 RESID 81 (P): HA 4.866 4.866 4.750 0.116 RESID 81 (P): CA 64.745 64.745 64.305 0.440 RESID 81 (P): CB 31.752 31.752 32.280 -0.528 RESID 82 (T): N 107.443 107.443 110.791 -3.348 RESID 82 (T): HA 4.607 4.607 4.423 0.184 RESID 82 (T): CA 61.139 61.139 61.371 -0.232 RESID 82 (T): CB 68.785 68.785 69.005 -0.220 RESID 82 (T): H 8.129 8.129 7.805 0.324 RESID 83 (F): N 123.490 123.490 121.298 2.192 RESID 83 (F): HA 5.130 5.130 4.575 0.555 RESID 83 (F): CA 55.712 55.712 56.420 -0.708 RESID 83 (F): CB 38.263 38.263 38.169 0.094 RESID 83 (F): H 8.022 8.022 7.820 0.202 RESID 84 (I): N 131.837 131.837 126.241 5.596 RESID 84 (I): HA 3.950 3.950 3.846 0.104 RESID 84 (I): CA 64.230 64.230 64.259 -0.029 RESID 84 (I): CB 37.969 37.969 38.155 -0.186 RESID 84 (I): H 8.955 8.955 8.405 0.550 RESID 85 (K): N 115.465 115.465 118.783 -3.318 RESID 85 (K): HA 4.458 4.458 4.099 0.359 RESID 85 (K): CA 56.336 56.336 59.120 -2.784 RESID 85 (K): CB 31.481 31.481 31.172 0.309 RESID 85 (K): H 6.000 6.000 8.512 -2.512 RESID 86 (G): N 103.958 103.958 107.222 -3.264 RESID 86 (G): CA 48.161 48.161 47.106 1.055 RESID 86 (G): H 6.966 6.966 8.546 -1.580 RESID 87 (Y): N 115.851 115.851 120.208 -4.357 RESID 87 (Y): HA 3.940 3.940 4.214 -0.274 RESID 87 (Y): CA 60.197 60.197 60.610 -0.413 RESID 87 (Y): CB 38.233 38.233 37.872 0.361 RESID 87 (Y): H 6.814 6.814 7.283 -0.469 RESID 88 (T): N 109.840 109.840 112.973 -3.133 RESID 88 (T): HA 4.328 4.328 4.261 0.067 RESID 88 (T): CA 66.353 66.353 65.358 0.995 RESID 88 (T): CB 66.371 66.371 68.626 -2.255 RESID 88 (T): H 8.318 8.318 7.880 0.438 RESID 89 (R): N 121.855 121.855 119.622 2.233 RESID 89 (R): HA 4.077 4.077 4.344 -0.267 RESID 89 (R): CA 59.029 59.029 56.039 2.990 RESID 89 (R): CB 29.273 29.273 29.242 0.031 RESID 89 (R): H 8.320 8.320 8.077 0.243 RESID 90 (K): N 124.436 124.436 121.709 2.727 RESID 90 (K): HA 3.929 3.929 4.183 -0.254 RESID 90 (K): CA 59.862 59.862 58.952 0.910 RESID 90 (K): H 7.379 7.379 8.053 -0.674 RESID 91 (A): N 121.179 121.179 120.389 0.790 RESID 91 (A): HA 3.492 3.492 4.108 -0.616 RESID 91 (A): CA 55.053 55.053 55.184 -0.131 RESID 91 (A): CB 15.445 15.445 18.276 -2.831 RESID 91 (A): H 8.460 8.460 7.862 0.598 RESID 92 (A): N 118.165 118.165 120.649 -2.484 RESID 92 (A): HA 4.124 4.124 4.125 -0.001 RESID 92 (A): CA 54.867 54.867 54.646 0.221 RESID 92 (A): CB 18.020 18.020 18.552 -0.532 RESID 92 (A): H 7.871 7.871 7.624 0.247 RESID 93 (A): N 123.065 123.065 122.079 0.986 RESID 93 (A): HA 3.990 3.990 4.484 -0.494 RESID 93 (A): CA 55.337 55.337 54.820 0.517 RESID 93 (A): CB 16.621 16.621 18.552 -1.931 RESID 93 (A): H 7.649 7.649 7.707 -0.058 RESID 94 (L): N 117.762 117.762 119.854 -2.092 RESID 94 (L): HA 4.116 4.116 3.857 0.259 RESID 94 (L): CA 57.650 57.650 57.722 -0.072 RESID 94 (L): CB 41.802 41.802 41.351 0.451 RESID 94 (L): H 7.847 7.847 8.526 -0.679 RESID 95 (E): N 121.139 121.139 119.180 1.959 RESID 95 (E): HA 3.355 3.355 3.905 -0.550 RESID 95 (E): CA 59.128 59.128 59.622 -0.494 RESID 95 (E): CB 29.393 29.393 29.661 -0.268 RESID 95 (E): H 8.971 8.971 8.281 0.690 RESID 96 (A): N 124.630 124.630 119.399 5.231 RESID 96 (A): HA 3.951 3.951 4.040 -0.089 RESID 96 (A): CA 54.572 54.572 54.068 0.504 RESID 96 (A): CB 17.359 17.359 18.318 -0.959 RESID 96 (A): H 7.890 7.890 7.594 0.296 RESID 97 (M): N 115.484 115.484 116.477 -0.993 RESID 97 (M): HA 3.714 3.714 4.402 -0.688 RESID 97 (M): CA 56.071 56.071 53.995 2.076 RESID 97 (M): CB 33.654 33.654 32.206 1.448 RESID 97 (M): H 7.155 7.155 7.408 -0.253 RESID 98 (K): N 112.882 112.882 114.590 -1.708 RESID 98 (K): HA 2.730 2.730 3.246 -0.516 RESID 98 (K): CA 56.752 56.752 57.076 -0.324 RESID 98 (K): CB 28.120 28.120 29.002 -0.882 RESID 98 (K): H 7.597 7.597 7.410 0.187 RESID 99 (D): N 120.642 120.642 120.542 0.100 RESID 99 (D): HA 4.837 4.837 4.730 0.107 RESID 99 (D): CA 50.762 50.762 53.495 -2.733 RESID 99 (D): CB 37.679 37.679 39.205 -1.526 RESID 99 (D): H 7.888 7.888 7.994 -0.106 RESID 100 (Y): N 117.948 117.948 119.763 -1.815 RESID 100 (Y): HA 3.945 3.945 4.225 -0.280 RESID 100 (Y): CA 61.934 61.934 60.484 1.450 RESID 100 (Y): CB 37.639 37.639 37.312 0.327 RESID 100 (Y): H 6.984 6.984 7.078 -0.094 RESID 101 (T): N 113.752 113.752 108.831 4.921 RESID 101 (T): HA 4.008 4.008 4.141 -0.133 RESID 101 (T): CA 65.857 65.857 64.397 1.460 RESID 101 (T): CB 67.689 67.689 68.513 -0.824 RESID 101 (T): H 8.543 8.543 8.318 0.225 RESID 102 (K): N 120.641 120.641 119.732 0.909 RESID 102 (K): HA 4.142 4.142 4.451 -0.309 RESID 102 (K): CA 59.086 59.086 57.227 1.859 RESID 102 (K): CB 32.179 32.179 32.714 -0.535 RESID 102 (K): H 7.348 7.348 7.582 -0.234 RESID 103 (A): N 120.302 120.302 123.332 -3.030 RESID 103 (A): HA 3.665 3.665 4.115 -0.450 RESID 103 (A): CA 55.656 55.656 55.327 0.329 RESID 103 (A): CB 18.889 18.889 18.616 0.273 RESID 103 (A): H 8.344 8.344 8.195 0.149 RESID 104 (M): N 116.430 116.430 113.302 3.128 RESID 104 (M): HA 3.939 3.939 4.436 -0.497 RESID 104 (M): CA 61.020 61.020 58.573 2.447 RESID 104 (M): CB 33.904 33.904 32.483 1.421 RESID 104 (M): H 8.375 8.375 8.213 0.162 RESID 105 (D): N 117.449 117.449 120.036 -2.587 RESID 105 (D): HA 4.510 4.510 4.655 -0.145 RESID 105 (D): CA 57.113 57.113 57.429 -0.316 RESID 105 (D): CB 40.209 40.209 41.218 -1.009 RESID 105 (D): H 7.319 7.319 7.879 -0.560 RESID 106 (V): N 121.168 121.168 120.526 0.642 RESID 106 (V): HA 3.750 3.750 3.739 0.011 RESID 106 (V): CA 65.980 65.980 65.567 0.413 RESID 106 (V): CB 30.761 30.761 32.114 -1.353 RESID 106 (V): H 7.825 7.825 7.476 0.349 RESID 107 (Y): N 120.714 120.714 119.249 1.465 RESID 107 (Y): HA 4.271 4.271 4.074 0.197 RESID 107 (Y): CA 62.453 62.453 60.809 1.644 RESID 107 (Y): CB 38.154 38.154 37.632 0.522 RESID 107 (Y): H 9.215 9.215 8.498 0.717 RESID 108 (Q): N 117.293 117.293 119.353 -2.060 RESID 108 (Q): HA 3.833 3.833 3.298 0.535 RESID 108 (Q): CA 58.702 58.702 58.335 0.367 RESID 108 (Q): CB 28.245 28.245 27.734 0.511 RESID 108 (Q): H 8.605 8.605 7.862 0.743 RESID 109 (K): N 120.342 120.342 118.385 1.957 RESID 109 (K): HA 4.002 4.002 3.815 0.187 RESID 109 (K): CA 58.537 58.537 58.045 0.492 RESID 109 (K): CB 31.022 31.022 31.549 -0.527 RESID 109 (K): H 7.571 7.571 7.541 0.030 RESID 110 (A): N 119.851 119.851 122.052 -2.201 RESID 110 (A): HA 3.779 3.779 3.955 -0.176 RESID 110 (A): CA 55.052 55.052 54.871 0.181 RESID 110 (A): CB 17.688 17.688 18.393 -0.705 RESID 110 (A): H 7.693 7.693 7.555 0.138 RESID 111 (L): N 117.859 117.859 117.638 0.221 RESID 111 (L): HA 4.077 4.077 4.184 -0.107 RESID 111 (L): CA 56.211 56.211 56.636 -0.425 RESID 111 (L): CB 41.809 41.809 41.783 0.026 RESID 111 (L): H 7.811 7.811 7.893 -0.082 RESID 112 (D): N 118.421 118.421 117.970 0.451 RESID 112 (D): HA 4.251 4.251 4.307 -0.056 RESID 112 (D): CA 55.762 55.762 56.514 -0.752 RESID 112 (D): CB 39.195 39.195 40.915 -1.720 RESID 112 (D): H 8.099 8.099 7.670 0.429 RESID 113 (L): N 120.299 120.299 118.572 1.727 RESID 113 (L): HA 4.157 4.157 4.142 0.015 RESID 113 (L): CA 56.534 56.534 56.432 0.102 RESID 113 (L): CB 42.479 42.479 42.547 -0.068 RESID 113 (L): H 7.319 7.319 7.245 0.074 RESID 114 (D): N 118.196 118.196 113.855 4.341 RESID 114 (D): HA 4.638 4.638 4.772 -0.134 RESID 114 (D): CA 53.188 53.188 53.636 -0.448 RESID 114 (D): CB 41.267 41.267 43.080 -1.813 RESID 114 (D): H 8.190 8.190 7.636 0.554 RESID 115 (S): N 121.421 121.421 119.958 1.463 RESID 115 (S): HA 4.272 4.272 4.189 0.083 RESID 115 (S): CA 60.133 60.133 61.397 -1.264 RESID 115 (S): CB 62.791 62.791 63.059 -0.268 RESID 115 (S): H 8.775 8.775 8.690 0.085 RESID 116 (S): N 116.860 116.860 118.013 -1.153 RESID 116 (S): HA 4.481 4.481 4.304 0.177 RESID 116 (S): CA 57.961 57.961 59.907 -1.946 RESID 116 (S): CB 63.960 63.960 62.571 1.389 RESID 116 (S): H 8.404 8.404 8.367 0.037 RESID 117 (C): N 121.814 121.814 121.202 0.612 RESID 117 (C): HA 4.311 4.311 4.468 -0.157 RESID 117 (C): CA 58.972 58.972 58.119 0.853 RESID 117 (C): CB 25.866 25.866 26.173 -0.307 RESID 117 (C): H 7.401 7.401 7.736 -0.335 RESID 118 (K): N 105.939 105.939 120.743 -14.804 RESID 118 (K): HA 3.972 3.972 3.910 0.062 RESID 118 (K): CA 58.867 58.867 59.267 -0.400 RESID 118 (K): CB 32.356 32.356 31.596 0.760 RESID 118 (K): H 8.647 8.647 8.066 0.581 RESID 119 (E): N 117.724 117.724 118.203 -0.479 RESID 119 (E): HA 4.131 4.131 4.104 0.027 RESID 119 (E): CA 59.000 59.000 58.968 0.032 RESID 119 (E): CB 29.472 29.472 28.858 0.614 RESID 119 (E): H 8.998 8.998 8.422 0.576 RESID 120 (A): N 120.855 120.855 121.668 -0.813 RESID 120 (A): HA 4.368 4.368 4.200 0.168 RESID 120 (A): CA 53.306 53.306 54.714 -1.408 RESID 120 (A): CB 18.113 18.113 18.501 -0.388 RESID 120 (A): H 7.494 7.494 8.267 -0.773 RESID 121 (A): N 123.265 123.265 121.781 1.484 RESID 121 (A): HA 3.995 3.995 4.172 -0.177 RESID 121 (A): CA 54.792 54.792 54.935 -0.143 RESID 121 (A): CB 17.804 17.804 18.547 -0.743 RESID 121 (A): H 7.914 7.914 7.543 0.371 RESID 122 (D): N 118.732 118.732 118.514 0.218 RESID 122 (D): HA 4.271 4.271 4.338 -0.067 RESID 122 (D): CA 56.242 56.242 57.470 -1.228 RESID 122 (D): CB 39.115 39.115 40.806 -1.691 RESID 122 (D): H 8.964 8.964 8.466 0.498 RESID 123 (G): N 108.568 108.568 106.799 1.769 RESID 123 (G): CA 46.614 46.614 46.813 -0.199 RESID 123 (G): H 7.572 7.572 7.938 -0.366 RESID 124 (Y): N 122.944 122.944 123.727 -0.783 RESID 124 (Y): HA 3.614 3.614 3.864 -0.250 RESID 124 (Y): CA 63.184 63.184 60.493 2.691 RESID 124 (Y): CB 37.897 37.897 37.619 0.278 RESID 124 (Y): H 8.162 8.162 7.906 0.256 RESID 125 (Q): N 115.988 115.988 117.585 -1.597 RESID 125 (Q): HA 3.875 3.875 3.556 0.319 RESID 125 (Q): CA 58.620 58.620 58.864 -0.244 RESID 125 (Q): CB 28.137 28.137 27.883 0.254 RESID 125 (Q): H 7.510 7.510 7.744 -0.234 RESID 126 (R): N 118.626 118.626 119.060 -0.434 RESID 126 (R): HA 3.933 3.933 3.996 -0.063 RESID 126 (R): CA 59.817 59.817 59.134 0.683 RESID 126 (R): CB 31.092 31.092 30.376 0.716 RESID 126 (R): H 8.139 8.139 7.541 0.598 RESID 127 (C): N 116.985 116.985 118.198 -1.213 RESID 127 (C): HA 3.889 3.889 4.035 -0.146 RESID 127 (C): CA 63.963 63.963 61.844 2.119 RESID 127 (C): CB 27.766 27.766 27.640 0.126 RESID 127 (C): H 8.097 8.097 7.371 0.726 RESID 128 (M): N 120.493 120.493 118.255 2.238 RESID 128 (M): HA 3.989 3.989 3.748 0.240 RESID 128 (M): CA 58.420 58.420 58.327 0.093 RESID 128 (M): CB 31.539 31.539 31.757 -0.218 RESID 128 (M): H 8.163 8.163 7.888 0.275 RESID 129 (M): N 115.583 115.583 116.518 -0.935 RESID 129 (M): HA 4.211 4.211 4.293 -0.082 RESID 129 (M): CA 56.677 56.677 57.525 -0.848 RESID 129 (M): CB 31.951 31.951 32.184 -0.233 RESID 129 (M): H 7.723 7.723 7.333 0.390 RESID 130 (A): N 121.061 121.061 121.231 -0.170 RESID 130 (A): HA 3.908 3.908 4.084 -0.176 RESID 130 (A): CA 53.080 53.080 53.649 -0.569 RESID 130 (A): CB 16.504 16.504 18.261 -1.757 RESID 130 (A): H 7.458 7.458 7.373 0.085 RESID 131 (Q): N 114.560 114.560 114.748 -0.188 RESID 131 (Q): HA 4.006 4.006 4.307 -0.301 RESID 131 (Q): CA 56.803 56.803 56.987 -0.184 RESID 131 (Q): CB 29.105 29.105 29.660 -0.555 RESID 131 (Q): H 7.214 7.214 7.234 -0.020 RESID 132 (Y): N 117.856 117.856 119.007 -1.151 RESID 132 (Y): HA 4.642 4.642 4.665 -0.023 RESID 132 (Y): CA 57.558 57.558 55.464 2.094 RESID 132 (Y): CB 38.312 38.312 36.991 1.321 RESID 132 (Y): H 7.545 7.545 7.360 0.185 N HA C CA CB H RESID 3 (H): -2.830 0.219 ----- ----- -1.672 -0.065 RESID 4 (H): -4.667 -0.184 ----- -0.159 -2.937 0.730 RESID 5 (H): -1.185 -0.015 ----- -0.685 -3.982 0.230 RESID 6 (H): -0.047 0.198 ----- -1.211 -1.326 0.708 RESID 7 (H): -3.499 0.212 ----- -2.562 -1.443 -0.251 RESID 8 (H): 3.233 0.056 ----- -1.311 -1.513 0.531 RESID 9 (S): 3.308 -0.248 ----- 0.228 -0.456 1.094 RESID 10 (H): -8.288 -0.012 ----- ----- ----- -0.580 RESID 11 (M): 3.328 -0.079 ----- -1.032 -1.517 0.678 RESID 12 (N): 4.680 0.442 ----- -2.185 0.072 0.655 RESID 13 (P): ----- 0.113 ----- -1.226 -0.214 ----- RESID 14 (D): 5.227 -0.073 ----- -0.007 -1.551 0.551 RESID 15 (L): -2.207 0.061 ----- -1.464 -0.767 -0.472 RESID 16 (A): 2.303 0.014 ----- -0.971 -0.702 0.229 RESID 17 (L): 2.230 -0.223 ----- -1.362 -1.060 0.160 RESID 18 (M): -0.162 -0.062 ----- -0.612 0.506 0.363 RESID 19 (V): -0.084 0.033 ----- -1.970 0.254 -0.121 RESID 20 (K): 5.319 -0.251 ----- -0.798 0.106 0.452 RESID 21 (N): -1.285 0.074 ----- -1.948 -0.452 0.465 RESID 22 (K): 2.338 -0.335 ----- -0.671 -0.296 0.479 RESID 23 (G): -0.851 ----- ----- 0.745 ----- 0.353 RESID 24 (N): -0.655 0.020 ----- -0.353 -0.678 0.106 RESID 25 (E): 0.293 -0.015 ----- -0.480 -0.520 0.250 RESID 26 (C): -1.742 0.113 ----- -0.300 -0.193 0.156 RESID 27 (F): 1.600 -0.754 ----- 0.238 0.940 1.127 RESID 28 (Q): 0.397 -0.044 ----- 0.132 -0.011 0.600 RESID 29 (K): -0.714 -0.029 ----- 0.099 -0.193 -0.368 RESID 30 (G): 0.348 ----- ----- -0.189 ----- -0.243 RESID 31 (D): -1.372 -0.133 ----- -1.483 -1.781 0.152 RESID 32 (Y): -6.217 -0.755 ----- 0.473 ----- -0.828 RESID 33 (P): ----- -0.142 ----- 0.410 -0.275 ----- RESID 34 (Q): -2.610 -0.129 ----- 0.261 1.284 -0.885 RESID 35 (A): -1.269 -0.018 ----- 0.678 0.674 0.031 RESID 36 (M): -0.702 -0.175 ----- 0.031 -1.962 0.639 RESID 37 (K): 4.052 -0.093 ----- 0.027 0.172 -0.209 RESID 38 (H): -0.561 -0.059 ----- -0.103 -1.447 -0.025 RESID 39 (Y): -0.126 0.058 ----- 0.449 -0.852 1.092 RESID 40 (T): 0.309 -0.071 ----- 0.356 0.222 0.419 RESID 41 (E): 1.762 -0.083 ----- -0.537 -0.173 -0.354 RESID 42 (A): -0.354 -0.191 ----- 0.647 -0.009 0.599 RESID 43 (I): 4.363 -0.645 ----- 1.069 0.717 0.464 RESID 44 (K): -1.089 -0.178 ----- 0.840 -0.125 -0.158 RESID 45 (R): -1.385 -0.142 ----- 0.356 -0.633 -0.277 RESID 46 (N): -0.250 -0.073 ----- -0.196 -1.068 -0.199 RESID 47 (P): ----- 0.179 ----- -0.029 0.099 ----- RESID 48 (K): 2.377 0.245 ----- -0.902 -0.334 0.007 RESID 49 (D): -1.900 0.024 ----- -1.363 -2.569 -0.033 RESID 50 (A): -0.804 -0.077 ----- 0.600 1.204 -0.190 RESID 51 (K): -6.000 -0.324 ----- 1.024 0.113 -0.090 RESID 52 (L): -4.101 -0.171 ----- -0.986 1.304 -0.809 RESID 53 (Y): -1.469 -0.290 ----- 0.554 0.232 -0.959 RESID 54 (S): -1.488 -0.258 ----- 0.081 -0.278 -0.018 RESID 55 (N): -1.482 -0.210 ----- 0.184 -1.456 -0.226 RESID 56 (R): 2.993 0.689 ----- 2.542 -0.619 0.777 RESID 57 (A): 1.582 0.046 ----- 1.387 1.752 1.063 RESID 58 (A): -1.044 0.136 ----- 0.320 0.052 -0.081 RESID 59 (C): -0.012 -0.038 ----- 0.123 -0.908 0.446 RESID 60 (Y): -0.727 0.164 ----- 1.420 0.919 0.685 RESID 61 (T): 5.398 1.457 ----- 2.196 -0.490 0.597 RESID 62 (K): 0.837 -0.340 ----- -1.174 -1.457 -0.293 RESID 63 (L): -0.585 -0.148 ----- -1.083 -0.753 -0.268 RESID 64 (L): -1.261 -1.217 ----- -1.109 -1.926 -0.176 RESID 65 (E): 0.267 -0.024 ----- -1.704 -0.507 -0.142 RESID 66 (F): -1.562 -0.080 ----- -1.228 -0.555 -1.060 RESID 67 (Q): -0.565 -0.072 ----- -0.010 -1.067 0.027 RESID 68 (L): 0.266 -0.188 ----- 0.620 -2.781 -0.405 RESID 69 (A): -0.864 -0.048 ----- 0.725 0.023 0.191 RESID 70 (L): -0.354 -0.191 ----- 1.062 -1.016 0.362 RESID 71 (K): 2.250 0.007 ----- 0.199 ----- 0.193 RESID 72 (D): -0.003 -0.020 ----- -1.178 -1.286 -1.055 RESID 73 (C): 0.943 -0.743 ----- 4.321 -0.813 0.726 RESID 74 (E): -2.762 -0.181 ----- -0.389 -0.865 0.083 RESID 75 (E): 2.449 -0.263 ----- -0.284 -3.302 -0.273 RESID 76 (C): 1.613 -0.206 ----- 4.065 -0.132 -0.063 RESID 77 (I): -2.423 0.004 ----- 0.539 0.725 0.923 RESID 78 (Q): 0.384 -0.189 ----- 0.877 -0.490 0.117 RESID 79 (L): -0.882 -0.183 ----- 0.245 1.070 0.976 RESID 80 (E): 0.551 0.098 ----- 0.279 -0.428 0.520 RESID 81 (P): ----- 0.116 ----- 0.440 -0.528 ----- RESID 82 (T): -3.348 0.184 ----- -0.232 -0.220 0.324 RESID 83 (F): 2.192 0.555 ----- -0.708 0.094 0.202 RESID 84 (I): 5.596 0.104 ----- -0.029 -0.186 0.550 RESID 85 (K): -3.318 0.359 ----- -2.784 0.309 -2.512 RESID 86 (G): -3.264 ----- ----- 1.055 ----- -1.580 RESID 87 (Y): -4.357 -0.274 ----- -0.413 0.361 -0.469 RESID 88 (T): -3.133 0.067 ----- 0.995 -2.255 0.438 RESID 89 (R): 2.233 -0.267 ----- 2.990 0.031 0.243 RESID 90 (K): 2.727 -0.254 ----- 0.910 ----- -0.674 RESID 91 (A): 0.790 -0.616 ----- -0.131 -2.831 0.598 RESID 92 (A): -2.484 -0.001 ----- 0.221 -0.532 0.247 RESID 93 (A): 0.986 -0.494 ----- 0.517 -1.931 -0.058 RESID 94 (L): -2.092 0.259 ----- -0.072 0.451 -0.679 RESID 95 (E): 1.959 -0.550 ----- -0.494 -0.268 0.690 RESID 96 (A): 5.231 -0.089 ----- 0.504 -0.959 0.296 RESID 97 (M): -0.993 -0.688 ----- 2.076 1.448 -0.253 RESID 98 (K): -1.708 -0.516 ----- -0.324 -0.882 0.187 RESID 99 (D): 0.100 0.107 ----- -2.733 -1.526 -0.106 RESID 100 (Y): -1.815 -0.280 ----- 1.450 0.327 -0.094 RESID 101 (T): 4.921 -0.133 ----- 1.460 -0.824 0.225 RESID 102 (K): 0.909 -0.309 ----- 1.859 -0.535 -0.234 RESID 103 (A): -3.030 -0.450 ----- 0.329 0.273 0.149 RESID 104 (M): 3.128 -0.497 ----- 2.447 1.421 0.162 RESID 105 (D): -2.587 -0.145 ----- -0.316 -1.009 -0.560 RESID 106 (V): 0.642 0.011 ----- 0.413 -1.353 0.349 RESID 107 (Y): 1.465 0.197 ----- 1.644 0.522 0.717 RESID 108 (Q): -2.060 0.535 ----- 0.367 0.511 0.743 RESID 109 (K): 1.957 0.187 ----- 0.492 -0.527 0.030 RESID 110 (A): -2.201 -0.176 ----- 0.181 -0.705 0.138 RESID 111 (L): 0.221 -0.107 ----- -0.425 0.026 -0.082 RESID 112 (D): 0.451 -0.056 ----- -0.752 -1.720 0.429 RESID 113 (L): 1.727 0.015 ----- 0.102 -0.068 0.074 RESID 114 (D): 4.341 -0.134 ----- -0.448 -1.813 0.554 RESID 115 (S): 1.463 0.083 ----- -1.264 -0.268 0.085 RESID 116 (S): -1.153 0.177 ----- -1.946 1.389 0.037 RESID 117 (C): 0.612 -0.157 ----- 0.853 -0.307 -0.335 RESID 118 (K): -14.804 0.062 ----- -0.400 0.760 0.581 RESID 119 (E): -0.479 0.027 ----- 0.032 0.614 0.576 RESID 120 (A): -0.813 0.168 ----- -1.408 -0.388 -0.773 RESID 121 (A): 1.484 -0.177 ----- -0.143 -0.743 0.371 RESID 122 (D): 0.218 -0.067 ----- -1.228 -1.691 0.498 RESID 123 (G): 1.769 ----- ----- -0.199 ----- -0.366 RESID 124 (Y): -0.783 -0.250 ----- 2.691 0.278 0.256 RESID 125 (Q): -1.597 0.319 ----- -0.244 0.254 -0.234 RESID 126 (R): -0.434 -0.063 ----- 0.683 0.716 0.598 RESID 127 (C): -1.213 -0.146 ----- 2.119 0.126 0.726 RESID 128 (M): 2.238 0.240 ----- 0.093 -0.218 0.275 RESID 129 (M): -0.935 -0.082 ----- -0.848 -0.233 0.390 RESID 130 (A): -0.170 -0.176 ----- -0.569 -1.757 0.085 RESID 131 (Q): -0.188 -0.301 ----- -0.184 -0.555 -0.020 RESID 132 (Y): -1.151 -0.023 ----- 2.094 1.321 0.185 DATA CS_STAT_INFO N RMS: 2.780 ppm Count: 127 Average Difference: 0.146 +/- 2.787 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 136 Average Difference: 0.097 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 129 Average Difference: -0.044 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 1.137 ppm Count: 122 Average Difference: 0.467 +/- 1.041 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 127 Average Difference: -0.101 +/- 0.544 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 112.929 -2.943 RESID 2 (G): CA 44.810 44.810 45.449 -0.639 RESID 2 (G): H 8.520 8.520 8.950 -0.430 RESID 3 (H): N 117.442 117.442 118.681 -1.239 RESID 3 (H): HA 4.620 4.620 4.177 0.443 RESID 3 (H): CB 28.428 28.428 27.776 0.652 RESID 3 (H): H 8.406 8.406 8.328 0.078 RESID 4 (H): N 118.932 118.932 119.650 -0.718 RESID 4 (H): HA 4.628 4.628 4.616 0.012 RESID 4 (H): CA 54.907 54.907 56.216 -1.309 RESID 4 (H): CB 28.198 28.198 30.930 -2.732 RESID 4 (H): H 8.552 8.552 8.615 -0.063 RESID 5 (H): N 119.580 119.580 120.094 -0.514 RESID 5 (H): HA 4.648 4.648 4.526 0.122 RESID 5 (H): CA 55.133 55.133 55.599 -0.466 RESID 5 (H): CB 28.761 28.761 30.726 -1.965 RESID 5 (H): H 8.615 8.615 8.612 0.003 RESID 6 (H): N 121.369 121.369 124.125 -2.756 RESID 6 (H): HA 4.648 4.648 4.301 0.347 RESID 6 (H): CA 54.949 54.949 55.598 -0.649 RESID 6 (H): CB 29.100 29.100 28.221 0.879 RESID 6 (H): H 8.732 8.732 8.214 0.518 RESID 7 (H): N 120.276 120.276 121.815 -1.539 RESID 7 (H): HA 4.642 4.642 4.661 -0.019 RESID 7 (H): CA 55.147 55.147 55.652 -0.505 RESID 7 (H): CB 28.825 28.825 30.534 -1.709 RESID 7 (H): H 8.708 8.708 7.744 0.964 RESID 8 (H): N 120.007 120.007 122.990 -2.983 RESID 8 (H): HA 4.696 4.696 4.743 -0.047 RESID 8 (H): CA 54.861 54.861 55.444 -0.583 RESID 8 (H): CB 28.696 28.696 31.960 -3.264 RESID 8 (H): H 8.708 8.708 8.722 -0.014 RESID 9 (S): N 117.977 117.977 115.804 2.173 RESID 9 (S): HA 4.404 4.404 4.689 -0.285 RESID 9 (S): CA 57.718 57.718 57.264 0.454 RESID 9 (S): CB 63.246 63.246 64.624 -1.379 RESID 9 (S): H 8.535 8.535 8.539 -0.004 RESID 10 (H): N 120.441 120.441 121.654 -1.213 RESID 10 (H): HA 4.695 4.695 4.629 0.066 RESID 10 (H): H 8.744 8.744 8.883 -0.139 RESID 11 (M): N 122.004 122.004 119.818 2.186 RESID 11 (M): HA 4.427 4.427 4.522 -0.095 RESID 11 (M): CA 54.665 54.665 54.858 -0.193 RESID 11 (M): CB 32.913 32.913 33.358 -0.445 RESID 11 (M): H 8.443 8.443 7.803 0.640 RESID 12 (N): N 121.852 121.852 120.204 1.648 RESID 12 (N): HA 4.937 4.937 4.794 0.143 RESID 12 (N): CA 51.380 51.380 52.298 -0.918 RESID 12 (N): CB 38.313 38.313 38.160 0.153 RESID 12 (N): H 8.631 8.631 7.847 0.784 RESID 13 (P): HA 4.360 4.360 4.224 0.136 RESID 13 (P): CA 63.149 63.149 64.138 -0.989 RESID 13 (P): CB 31.752 31.752 32.237 -0.485 RESID 14 (D): N 119.643 119.643 116.669 2.974 RESID 14 (D): HA 4.543 4.543 4.557 -0.014 RESID 14 (D): CA 54.028 54.028 54.063 -0.035 RESID 14 (D): CB 39.762 39.762 41.428 -1.666 RESID 14 (D): H 8.344 8.344 7.653 0.691 RESID 15 (L): N 123.333 123.333 125.385 -2.052 RESID 15 (L): HA 4.149 4.149 4.084 0.065 RESID 15 (L): CA 56.443 56.443 57.115 -0.673 RESID 15 (L): CB 41.376 41.376 41.717 -0.341 RESID 15 (L): H 8.119 8.119 8.642 -0.523 RESID 16 (A): N 121.879 121.879 120.877 1.002 RESID 16 (A): HA 4.114 4.114 4.071 0.043 RESID 16 (A): CA 53.370 53.370 54.571 -1.200 RESID 16 (A): CB 18.048 18.048 18.743 -0.695 RESID 16 (A): H 8.212 8.212 8.071 0.141 RESID 17 (L): N 118.990 118.990 114.619 4.371 RESID 17 (L): HA 4.139 4.139 4.408 -0.269 RESID 17 (L): CA 56.109 56.109 57.008 -0.899 RESID 17 (L): CB 41.376 41.376 42.110 -0.734 RESID 17 (L): H 7.719 7.719 7.564 0.155 RESID 18 (M): N 118.534 118.534 117.419 1.115 RESID 18 (M): HA 4.274 4.274 4.403 -0.129 RESID 18 (M): CA 56.497 56.497 56.525 -0.028 RESID 18 (M): CB 31.787 31.787 32.054 -0.267 RESID 18 (M): H 7.996 7.996 7.606 0.390 RESID 19 (V): N 119.243 119.243 118.966 0.277 RESID 19 (V): HA 3.833 3.833 3.804 0.029 RESID 19 (V): CA 63.734 63.734 65.103 -1.369 RESID 19 (V): CB 31.656 31.656 31.756 -0.100 RESID 19 (V): H 7.915 7.915 7.886 0.029 RESID 20 (K): N 123.321 123.321 117.748 5.573 RESID 20 (K): HA 3.977 3.977 4.288 -0.311 RESID 20 (K): CA 58.343 58.343 59.123 -0.780 RESID 20 (K): CB 31.996 31.996 31.754 0.242 RESID 20 (K): H 8.139 8.139 7.659 0.480 RESID 21 (N): N 118.732 118.732 118.667 0.065 RESID 21 (N): HA 4.578 4.578 4.592 -0.014 RESID 21 (N): CA 54.240 54.240 55.388 -1.148 RESID 21 (N): CB 37.739 37.739 38.290 -0.551 RESID 21 (N): H 8.349 8.349 7.691 0.658 RESID 22 (K): N 121.941 121.941 120.049 1.892 RESID 22 (K): HA 4.024 4.024 4.223 -0.199 RESID 22 (K): CA 58.310 58.310 58.932 -0.622 RESID 22 (K): CB 31.519 31.519 31.544 -0.025 RESID 22 (K): H 8.185 8.185 7.427 0.758 RESID 23 (G): N 107.792 107.792 108.276 -0.484 RESID 23 (G): CA 47.766 47.766 46.448 1.318 RESID 23 (G): H 8.336 8.336 7.783 0.553 RESID 24 (N): N 120.049 120.049 120.122 -0.073 RESID 24 (N): HA 4.584 4.584 4.674 -0.090 RESID 24 (N): CA 55.201 55.201 56.030 -0.829 RESID 24 (N): CB 37.570 37.570 38.850 -1.280 RESID 24 (N): H 8.337 8.337 7.881 0.456 RESID 25 (E): N 121.510 121.510 120.067 1.443 RESID 25 (E): HA 4.047 4.047 4.015 0.032 RESID 25 (E): CA 58.976 58.976 59.315 -0.338 RESID 25 (E): CB 29.103 29.103 29.501 -0.398 RESID 25 (E): H 8.366 8.366 7.858 0.508 RESID 26 (C): N 116.512 116.512 117.892 -1.380 RESID 26 (C): HA 4.102 4.102 4.046 0.056 RESID 26 (C): CA 63.004 63.004 62.805 0.199 RESID 26 (C): CB 26.256 26.256 26.044 0.212 RESID 26 (C): H 8.092 8.092 7.793 0.299 RESID 27 (F): N 122.066 122.066 118.270 3.796 RESID 27 (F): HA 3.752 3.752 3.986 -0.234 RESID 27 (F): CA 61.480 61.480 61.381 0.099 RESID 27 (F): CB 39.902 39.902 37.692 2.210 RESID 27 (F): H 8.756 8.756 7.530 1.226 RESID 28 (Q): N 119.430 119.430 117.918 1.512 RESID 28 (Q): HA 4.016 4.016 4.164 -0.148 RESID 28 (Q): CA 58.125 58.125 58.073 0.052 RESID 28 (Q): CB 28.210 28.210 28.006 0.204 RESID 28 (Q): H 8.574 8.574 7.892 0.682 RESID 29 (K): N 116.011 116.011 116.402 -0.391 RESID 29 (K): HA 4.244 4.244 4.414 -0.170 RESID 29 (K): CA 56.098 56.098 55.483 0.615 RESID 29 (K): CB 32.536 32.536 32.590 -0.054 RESID 29 (K): H 7.410 7.410 7.620 -0.210 RESID 30 (G): N 107.636 107.636 108.433 -0.797 RESID 30 (G): CA 44.583 44.583 45.005 -0.422 RESID 30 (G): H 7.566 7.566 7.942 -0.376 RESID 31 (D): N 120.587 120.587 122.466 -1.879 RESID 31 (D): HA 4.668 4.668 4.987 -0.319 RESID 31 (D): CA 51.041 51.041 53.395 -2.354 RESID 31 (D): CB 38.718 38.718 40.364 -1.646 RESID 31 (D): H 7.826 7.826 8.038 -0.212 RESID 32 (Y): N 120.190 120.190 125.352 -5.162 RESID 32 (Y): HA 3.772 3.772 4.387 -0.615 RESID 32 (Y): CA 62.254 62.254 62.556 -0.302 RESID 32 (Y): H 7.313 7.313 8.405 -1.092 RESID 33 (P): HA 4.220 4.220 4.244 -0.024 RESID 33 (P): CA 66.355 66.355 66.039 0.316 RESID 33 (P): CB 31.287 31.287 31.715 -0.427 RESID 34 (Q): N 115.797 115.797 117.313 -1.516 RESID 34 (Q): HA 3.925 3.925 3.896 0.029 RESID 34 (Q): CA 58.164 58.164 59.070 -0.906 RESID 34 (Q): CB 28.378 28.378 27.871 0.507 RESID 34 (Q): H 7.278 7.278 8.549 -1.271 RESID 35 (A): N 121.852 121.852 121.105 0.747 RESID 35 (A): HA 4.072 4.072 3.667 0.405 RESID 35 (A): CA 55.597 55.597 54.617 0.980 RESID 35 (A): CB 18.545 18.545 17.241 1.304 RESID 35 (A): H 8.376 8.376 7.413 0.963 RESID 36 (M): N 116.867 116.867 117.530 -0.663 RESID 36 (M): HA 3.887 3.887 4.152 -0.265 RESID 36 (M): CA 59.400 59.400 58.833 0.567 RESID 36 (M): CB 30.626 30.626 32.565 -1.939 RESID 36 (M): H 8.538 8.538 7.606 0.932 RESID 37 (K): N 122.037 122.037 119.119 2.918 RESID 37 (K): HA 3.912 3.912 3.935 -0.023 RESID 37 (K): CA 59.225 59.225 59.265 -0.040 RESID 37 (K): CB 32.196 32.196 32.021 0.175 RESID 37 (K): H 7.599 7.599 7.578 0.021 RESID 38 (H): N 117.718 117.718 117.558 0.160 RESID 38 (H): HA 4.635 4.635 4.550 0.085 RESID 38 (H): CA 58.000 58.000 58.405 -0.405 RESID 38 (H): CB 28.000 28.000 29.486 -1.486 RESID 38 (H): H 7.908 7.908 7.823 0.085 RESID 39 (Y): N 118.987 118.987 119.327 -0.340 RESID 39 (Y): HA 4.465 4.465 4.411 0.054 RESID 39 (Y): CA 60.253 60.253 59.483 0.770 RESID 39 (Y): CB 36.791 36.791 37.160 -0.369 RESID 39 (Y): H 9.156 9.156 7.862 1.294 RESID 40 (T): N 117.147 117.147 116.376 0.771 RESID 40 (T): HA 3.872 3.872 3.933 -0.061 RESID 40 (T): CA 67.449 67.449 67.012 0.437 RESID 40 (T): CB 68.728 68.728 68.380 0.348 RESID 40 (T): H 8.476 8.476 7.801 0.675 RESID 41 (E): N 122.067 122.067 120.069 1.998 RESID 41 (E): HA 3.979 3.979 4.163 -0.184 RESID 41 (E): CA 58.745 58.745 58.696 0.049 RESID 41 (E): CB 28.723 28.723 28.883 -0.160 RESID 41 (E): H 7.762 7.762 7.723 0.039 RESID 42 (A): N 122.040 122.040 121.553 0.487 RESID 42 (A): HA 3.969 3.969 4.125 -0.156 RESID 42 (A): CA 55.169 55.169 54.644 0.525 RESID 42 (A): CB 18.370 18.370 18.918 -0.548 RESID 42 (A): H 8.191 8.191 7.309 0.882 RESID 43 (I): N 122.662 122.662 117.214 5.448 RESID 43 (I): HA 3.316 3.316 3.727 -0.411 RESID 43 (I): CA 64.598 64.598 63.923 0.675 RESID 43 (I): CB 38.487 38.487 37.952 0.535 RESID 43 (I): H 8.427 8.427 8.031 0.396 RESID 44 (K): N 117.349 117.349 116.915 0.434 RESID 44 (K): HA 3.941 3.941 4.146 -0.205 RESID 44 (K): CA 58.701 58.701 57.629 1.072 RESID 44 (K): CB 31.991 31.991 31.944 0.047 RESID 44 (K): H 7.473 7.473 7.530 -0.057 RESID 45 (R): N 114.723 114.723 116.543 -1.820 RESID 45 (R): HA 4.173 4.173 4.450 -0.277 RESID 45 (R): CA 57.406 57.406 56.785 0.620 RESID 45 (R): CB 30.337 30.337 31.558 -1.221 RESID 45 (R): H 7.150 7.150 7.634 -0.484 RESID 46 (N): N 115.919 115.919 116.346 -0.427 RESID 46 (N): HA 5.073 5.073 5.128 -0.055 RESID 46 (N): CA 51.157 51.157 51.166 -0.009 RESID 46 (N): CB 38.631 38.631 39.553 -0.923 RESID 46 (N): H 7.885 7.885 8.020 -0.135 RESID 47 (P): HA 4.732 4.732 4.504 0.228 RESID 47 (P): CA 64.205 64.205 64.790 -0.585 RESID 47 (P): CB 31.954 31.954 32.256 -0.302 RESID 48 (K): N 118.494 118.494 116.153 2.341 RESID 48 (K): HA 4.635 4.635 4.294 0.341 RESID 48 (K): CA 55.000 55.000 56.188 -1.188 RESID 48 (K): CB 31.427 31.427 31.300 0.127 RESID 48 (K): H 8.154 8.154 8.291 -0.137 RESID 49 (D): N 119.387 119.387 122.389 -3.002 RESID 49 (D): HA 4.690 4.690 4.858 -0.168 RESID 49 (D): CA 52.878 52.878 54.683 -1.805 RESID 49 (D): CB 40.026 40.026 40.436 -0.410 RESID 49 (D): H 7.317 7.317 7.594 -0.277 RESID 50 (A): N 128.206 128.206 129.571 -1.365 RESID 50 (A): HA 4.041 4.041 4.266 -0.225 RESID 50 (A): CA 55.564 55.564 54.340 1.224 RESID 50 (A): CB 20.090 20.090 18.299 1.791 RESID 50 (A): H 8.466 8.466 8.576 -0.110 RESID 51 (K): N 113.628 113.628 118.036 -4.408 RESID 51 (K): HA 3.877 3.877 4.222 -0.345 RESID 51 (K): CA 59.314 59.314 58.860 0.454 RESID 51 (K): CB 31.320 31.320 31.762 -0.442 RESID 51 (K): H 7.985 7.985 7.931 0.054 RESID 52 (L): N 117.207 117.207 120.146 -2.939 RESID 52 (L): HA 3.672 3.672 3.852 -0.180 RESID 52 (L): CA 57.278 57.278 57.463 -0.185 RESID 52 (L): CB 42.092 42.092 40.869 1.223 RESID 52 (L): H 7.323 7.323 7.439 -0.116 RESID 53 (Y): N 116.167 116.167 116.861 -0.694 RESID 53 (Y): HA 3.878 3.878 4.159 -0.281 RESID 53 (Y): CA 61.573 61.573 60.206 1.367 RESID 53 (Y): CB 38.147 38.147 37.152 0.995 RESID 53 (Y): H 6.955 6.955 7.497 -0.542 RESID 54 (S): N 112.799 112.799 115.942 -3.143 RESID 54 (S): HA 3.976 3.976 4.193 -0.217 RESID 54 (S): CA 61.200 61.200 61.811 -0.611 RESID 54 (S): CB 62.184 62.184 62.943 -0.759 RESID 54 (S): H 7.661 7.661 8.064 -0.403 RESID 55 (N): N 119.126 119.126 119.572 -0.446 RESID 55 (N): HA 4.099 4.099 4.528 -0.429 RESID 55 (N): CA 55.241 55.241 55.511 -0.270 RESID 55 (N): CB 36.277 36.277 37.834 -1.557 RESID 55 (N): H 7.729 7.729 7.555 0.174 RESID 56 (R): N 122.589 122.589 121.586 1.003 RESID 56 (R): HA 4.133 4.133 3.795 0.338 RESID 56 (R): CA 61.560 61.560 58.489 3.071 RESID 56 (R): CB 29.069 29.069 29.553 -0.484 RESID 56 (R): H 8.329 8.329 7.755 0.574 RESID 57 (A): N 122.569 122.569 120.523 2.046 RESID 57 (A): HA 4.260 4.260 4.211 0.049 RESID 57 (A): CA 56.075 56.075 55.134 0.941 RESID 57 (A): CB 19.889 19.889 18.395 1.494 RESID 57 (A): H 8.857 8.857 7.966 0.891 RESID 58 (A): N 120.015 120.015 121.373 -1.358 RESID 58 (A): HA 4.083 4.083 4.080 0.003 RESID 58 (A): CA 55.050 55.050 54.570 0.480 RESID 58 (A): CB 17.824 17.824 18.064 -0.241 RESID 58 (A): H 7.574 7.574 7.734 -0.160 RESID 59 (C): N 117.074 117.074 117.894 -0.820 RESID 59 (C): HA 4.062 4.062 4.242 -0.180 RESID 59 (C): CA 63.245 63.245 63.673 -0.428 RESID 59 (C): CB 26.827 26.827 27.257 -0.430 RESID 59 (C): H 7.523 7.523 7.702 -0.179 RESID 60 (Y): N 118.554 118.554 118.589 -0.035 RESID 60 (Y): HA 4.287 4.287 4.154 0.133 RESID 60 (Y): CA 60.904 60.904 59.632 1.272 RESID 60 (Y): CB 38.277 38.277 37.428 0.849 RESID 60 (Y): H 8.684 8.684 8.162 0.522 RESID 61 (T): N 116.951 116.951 111.052 5.899 RESID 61 (T): HA 4.264 4.264 2.990 1.274 RESID 61 (T): CA 67.645 67.645 65.540 2.105 RESID 61 (T): CB 67.784 67.784 68.030 -0.246 RESID 61 (T): H 8.572 8.572 8.151 0.421 RESID 62 (K): N 122.578 122.578 120.521 2.057 RESID 62 (K): HA 3.924 3.924 4.210 -0.286 RESID 62 (K): CA 57.206 57.206 57.291 -0.085 RESID 62 (K): CB 30.794 30.794 31.934 -1.140 RESID 62 (K): H 7.410 7.410 7.533 -0.123 RESID 63 (L): N 117.404 117.404 118.321 -0.917 RESID 63 (L): HA 4.216 4.216 4.347 -0.131 RESID 63 (L): CA 54.045 54.045 55.054 -1.010 RESID 63 (L): CB 41.643 41.643 42.367 -0.724 RESID 63 (L): H 7.397 7.397 7.758 -0.361 RESID 64 (L): N 113.668 113.668 114.908 -1.240 RESID 64 (L): HA 2.970 2.970 4.304 -1.334 RESID 64 (L): CA 54.818 54.818 56.037 -1.219 RESID 64 (L): CB 37.251 37.251 39.311 -2.060 RESID 64 (L): H 7.457 7.457 7.626 -0.169 RESID 65 (E): N 120.636 120.636 120.372 0.264 RESID 65 (E): HA 4.403 4.403 4.492 -0.089 RESID 65 (E): CA 53.230 53.230 54.906 -1.676 RESID 65 (E): CB 27.090 27.090 27.501 -0.411 RESID 65 (E): H 8.085 8.085 8.199 -0.114 RESID 66 (F): N 118.292 118.292 120.119 -1.827 RESID 66 (F): HA 4.026 4.026 4.130 -0.104 RESID 66 (F): CA 60.989 60.989 62.208 -1.219 RESID 66 (F): CB 38.283 38.283 38.783 -0.500 RESID 66 (F): H 6.812 6.812 7.997 -1.185 RESID 67 (Q): N 117.166 117.166 117.507 -0.341 RESID 67 (Q): HA 3.983 3.983 4.014 -0.031 RESID 67 (Q): CA 58.678 58.678 58.916 -0.238 RESID 67 (Q): CB 26.844 26.844 28.082 -1.238 RESID 67 (Q): H 8.589 8.589 8.708 -0.119 RESID 68 (L): N 119.871 119.871 119.379 0.492 RESID 68 (L): HA 3.766 3.766 3.882 -0.116 RESID 68 (L): CA 57.475 57.475 56.773 0.702 RESID 68 (L): CB 38.020 38.020 40.739 -2.719 RESID 68 (L): H 7.422 7.422 7.785 -0.363 RESID 69 (A): N 121.380 121.380 122.334 -0.954 RESID 69 (A): HA 4.133 4.133 4.219 -0.086 RESID 69 (A): CA 55.828 55.828 55.200 0.628 RESID 69 (A): CB 18.507 18.507 18.494 0.014 RESID 69 (A): H 7.871 7.871 7.811 0.060 RESID 70 (L): N 118.569 118.569 119.448 -0.879 RESID 70 (L): HA 3.814 3.814 3.960 -0.146 RESID 70 (L): CA 58.579 58.579 57.826 0.753 RESID 70 (L): CB 40.926 40.926 41.861 -0.936 RESID 70 (L): H 8.519 8.519 8.280 0.239 RESID 71 (K): N 119.700 119.700 117.002 2.698 RESID 71 (K): HA 3.977 3.977 4.169 -0.192 RESID 71 (K): CA 59.195 59.195 58.622 0.573 RESID 71 (K): H 7.619 7.619 7.503 0.116 RESID 72 (D): N 121.506 121.506 121.238 0.268 RESID 72 (D): HA 4.614 4.614 4.375 0.239 RESID 72 (D): CA 57.293 57.293 57.867 -0.574 RESID 72 (D): CB 39.982 39.982 41.693 -1.711 RESID 72 (D): H 7.460 7.460 8.438 -0.978 RESID 73 (C): N 118.302 118.302 116.689 1.613 RESID 73 (C): HA 3.834 3.834 4.026 -0.192 RESID 73 (C): CA 64.687 64.687 62.204 2.483 RESID 73 (C): CB 26.546 26.546 27.394 -0.848 RESID 73 (C): H 8.366 8.366 7.565 0.801 RESID 74 (E): N 117.660 117.660 120.813 -3.153 RESID 74 (E): HA 3.901 3.901 4.067 -0.166 RESID 74 (E): CA 58.213 58.213 59.020 -0.807 RESID 74 (E): CB 28.016 28.016 29.372 -1.356 RESID 74 (E): H 8.244 8.244 8.031 0.213 RESID 75 (E): N 119.807 119.807 117.204 2.603 RESID 75 (E): HA 3.893 3.893 4.226 -0.333 RESID 75 (E): CA 58.149 58.149 58.191 -0.042 RESID 75 (E): CB 26.674 26.674 30.154 -3.479 RESID 75 (E): H 7.394 7.394 7.803 -0.409 RESID 76 (C): N 118.342 118.342 119.110 -0.768 RESID 76 (C): HA 3.841 3.841 3.849 -0.008 RESID 76 (C): CA 64.303 64.303 63.808 0.495 RESID 76 (C): CB 26.371 26.371 26.985 -0.614 RESID 76 (C): H 7.852 7.852 8.047 -0.195 RESID 77 (I): N 117.728 117.728 120.307 -2.579 RESID 77 (I): HA 3.480 3.480 4.255 -0.775 RESID 77 (I): CA 64.209 64.209 64.150 0.059 RESID 77 (I): CB 38.549 38.549 37.987 0.562 RESID 77 (I): H 7.897 7.897 7.559 0.338 RESID 78 (Q): N 117.037 117.037 116.924 0.113 RESID 78 (Q): HA 3.905 3.905 4.175 -0.270 RESID 78 (Q): CA 58.214 58.214 57.131 1.083 RESID 78 (Q): CB 28.350 28.350 28.984 -0.634 RESID 78 (Q): H 7.655 7.655 7.828 -0.173 RESID 79 (L): N 118.180 118.180 119.004 -0.824 RESID 79 (L): HA 4.095 4.095 4.347 -0.252 RESID 79 (L): CA 56.515 56.515 55.958 0.557 RESID 79 (L): CB 44.044 44.044 43.312 0.731 RESID 79 (L): H 8.021 8.021 7.172 0.849 RESID 80 (E): N 117.250 117.250 117.201 0.049 RESID 80 (E): HA 4.836 4.836 4.730 0.106 RESID 80 (E): CA 53.542 53.542 53.526 0.016 RESID 80 (E): CB 30.779 30.779 32.099 -1.320 RESID 80 (E): H 8.403 8.403 8.025 0.378 RESID 81 (P): HA 4.866 4.866 4.947 -0.081 RESID 81 (P): CA 64.745 64.745 64.135 0.610 RESID 81 (P): CB 31.752 31.752 32.282 -0.530 RESID 82 (T): N 107.443 107.443 110.911 -3.468 RESID 82 (T): HA 4.607 4.607 4.452 0.155 RESID 82 (T): CA 61.139 61.139 60.750 0.389 RESID 82 (T): CB 68.785 68.785 68.588 0.197 RESID 82 (T): H 8.129 8.129 8.263 -0.134 RESID 83 (F): N 123.490 123.490 121.075 2.415 RESID 83 (F): HA 5.130 5.130 4.876 0.254 RESID 83 (F): CA 55.712 55.712 55.700 0.012 RESID 83 (F): CB 38.263 38.263 37.752 0.511 RESID 83 (F): H 8.022 8.022 7.816 0.206 RESID 84 (I): N 131.837 131.837 124.461 7.376 RESID 84 (I): HA 3.950 3.950 3.815 0.135 RESID 84 (I): CA 64.230 64.230 64.612 -0.382 RESID 84 (I): CB 37.969 37.969 37.874 0.095 RESID 84 (I): H 8.955 8.955 7.894 1.061 RESID 85 (K): N 115.465 115.465 119.781 -4.316 RESID 85 (K): HA 4.458 4.458 4.423 0.035 RESID 85 (K): CA 56.336 56.336 58.695 -2.359 RESID 85 (K): CB 31.481 31.481 31.378 0.103 RESID 85 (K): H 6.000 6.000 8.310 -2.310 RESID 86 (G): N 103.958 103.958 107.253 -3.295 RESID 86 (G): CA 48.161 48.161 46.965 1.196 RESID 86 (G): H 6.966 6.966 7.962 -0.996 RESID 87 (Y): N 115.851 115.851 121.103 -5.252 RESID 87 (Y): HA 3.940 3.940 4.164 -0.224 RESID 87 (Y): CA 60.197 60.197 61.677 -1.480 RESID 87 (Y): CB 38.233 38.233 37.867 0.366 RESID 87 (Y): H 6.814 6.814 7.177 -0.363 RESID 88 (T): N 109.840 109.840 115.826 -5.986 RESID 88 (T): HA 4.328 4.328 4.015 0.313 RESID 88 (T): CA 66.353 66.353 66.807 -0.454 RESID 88 (T): CB 66.371 66.371 68.476 -2.105 RESID 88 (T): H 8.318 8.318 7.644 0.674 RESID 89 (R): N 121.855 121.855 120.885 0.970 RESID 89 (R): HA 4.077 4.077 4.264 -0.187 RESID 89 (R): CA 59.029 59.029 57.902 1.127 RESID 89 (R): CB 29.273 29.273 29.562 -0.289 RESID 89 (R): H 8.320 8.320 7.996 0.324 RESID 90 (K): N 124.436 124.436 121.034 3.402 RESID 90 (K): HA 3.929 3.929 4.156 -0.227 RESID 90 (K): CA 59.862 59.862 58.832 1.030 RESID 90 (K): H 7.379 7.379 7.976 -0.597 RESID 91 (A): N 121.179 121.179 120.929 0.250 RESID 91 (A): HA 3.492 3.492 4.149 -0.657 RESID 91 (A): CA 55.053 55.053 55.163 -0.110 RESID 91 (A): CB 15.445 15.445 18.385 -2.940 RESID 91 (A): H 8.460 8.460 8.257 0.203 RESID 92 (A): N 118.165 118.165 120.673 -2.508 RESID 92 (A): HA 4.124 4.124 4.115 0.009 RESID 92 (A): CA 54.867 54.867 54.674 0.193 RESID 92 (A): CB 18.020 18.020 18.679 -0.659 RESID 92 (A): H 7.871 7.871 7.902 -0.031 RESID 93 (A): N 123.065 123.065 122.065 1.000 RESID 93 (A): HA 3.990 3.990 4.467 -0.477 RESID 93 (A): CA 55.337 55.337 54.838 0.499 RESID 93 (A): CB 16.621 16.621 18.640 -2.019 RESID 93 (A): H 7.649 7.649 7.758 -0.109 RESID 94 (L): N 117.762 117.762 119.017 -1.255 RESID 94 (L): HA 4.116 4.116 3.888 0.228 RESID 94 (L): CA 57.650 57.650 57.568 0.082 RESID 94 (L): CB 41.802 41.802 41.546 0.256 RESID 94 (L): H 7.847 7.847 8.405 -0.558 RESID 95 (E): N 121.139 121.139 119.070 2.069 RESID 95 (E): HA 3.355 3.355 4.018 -0.663 RESID 95 (E): CA 59.128 59.128 59.618 -0.490 RESID 95 (E): CB 29.393 29.393 29.752 -0.359 RESID 95 (E): H 8.971 8.971 8.412 0.559 RESID 96 (A): N 124.630 124.630 119.241 5.389 RESID 96 (A): HA 3.951 3.951 4.156 -0.205 RESID 96 (A): CA 54.572 54.572 53.870 0.702 RESID 96 (A): CB 17.359 17.359 18.543 -1.184 RESID 96 (A): H 7.890 7.890 7.623 0.267 RESID 97 (M): N 115.484 115.484 116.596 -1.112 RESID 97 (M): HA 3.714 3.714 4.433 -0.719 RESID 97 (M): CA 56.071 56.071 54.121 1.950 RESID 97 (M): CB 33.654 33.654 32.060 1.594 RESID 97 (M): H 7.155 7.155 7.228 -0.073 RESID 98 (K): N 112.882 112.882 114.306 -1.424 RESID 98 (K): HA 2.730 2.730 3.121 -0.391 RESID 98 (K): CA 56.752 56.752 57.315 -0.563 RESID 98 (K): CB 28.120 28.120 29.208 -1.088 RESID 98 (K): H 7.597 7.597 7.375 0.222 RESID 99 (D): N 120.642 120.642 120.451 0.191 RESID 99 (D): HA 4.837 4.837 4.714 0.123 RESID 99 (D): CA 50.762 50.762 53.478 -2.716 RESID 99 (D): CB 37.679 37.679 39.154 -1.475 RESID 99 (D): H 7.888 7.888 7.975 -0.087 RESID 100 (Y): N 117.948 117.948 119.412 -1.464 RESID 100 (Y): HA 3.945 3.945 4.117 -0.172 RESID 100 (Y): CA 61.934 61.934 60.825 1.109 RESID 100 (Y): CB 37.639 37.639 37.342 0.297 RESID 100 (Y): H 6.984 6.984 7.108 -0.124 RESID 101 (T): N 113.752 113.752 109.808 3.944 RESID 101 (T): HA 4.008 4.008 4.061 -0.053 RESID 101 (T): CA 65.857 65.857 65.210 0.647 RESID 101 (T): CB 67.689 67.689 68.376 -0.687 RESID 101 (T): H 8.543 8.543 8.446 0.097 RESID 102 (K): N 120.641 120.641 119.922 0.719 RESID 102 (K): HA 4.142 4.142 4.400 -0.258 RESID 102 (K): CA 59.086 59.086 57.342 1.744 RESID 102 (K): CB 32.179 32.179 32.353 -0.174 RESID 102 (K): H 7.348 7.348 7.656 -0.308 RESID 103 (A): N 120.302 120.302 123.512 -3.210 RESID 103 (A): HA 3.665 3.665 4.077 -0.412 RESID 103 (A): CA 55.656 55.656 55.434 0.222 RESID 103 (A): CB 18.889 18.889 18.600 0.289 RESID 103 (A): H 8.344 8.344 8.349 -0.005 RESID 104 (M): N 116.430 116.430 113.825 2.605 RESID 104 (M): HA 3.939 3.939 4.331 -0.392 RESID 104 (M): CA 61.020 61.020 59.093 1.927 RESID 104 (M): CB 33.904 33.904 32.511 1.393 RESID 104 (M): H 8.375 8.375 8.370 0.005 RESID 105 (D): N 117.449 117.449 120.462 -3.013 RESID 105 (D): HA 4.510 4.510 4.593 -0.083 RESID 105 (D): CA 57.113 57.113 57.996 -0.883 RESID 105 (D): CB 40.209 40.209 40.651 -0.442 RESID 105 (D): H 7.319 7.319 7.893 -0.574 RESID 106 (V): N 121.168 121.168 120.520 0.648 RESID 106 (V): HA 3.750 3.750 3.814 -0.064 RESID 106 (V): CA 65.980 65.980 65.450 0.530 RESID 106 (V): CB 30.761 30.761 32.090 -1.329 RESID 106 (V): H 7.825 7.825 7.539 0.286 RESID 107 (Y): N 120.714 120.714 120.659 0.055 RESID 107 (Y): HA 4.271 4.271 4.012 0.259 RESID 107 (Y): CA 62.453 62.453 61.349 1.103 RESID 107 (Y): CB 38.154 38.154 37.852 0.302 RESID 107 (Y): H 9.215 9.215 8.481 0.734 RESID 108 (Q): N 117.293 117.293 118.510 -1.217 RESID 108 (Q): HA 3.833 3.833 3.304 0.529 RESID 108 (Q): CA 58.702 58.702 58.534 0.168 RESID 108 (Q): CB 28.245 28.245 28.123 0.122 RESID 108 (Q): H 8.605 8.605 7.551 1.054 RESID 109 (K): N 120.342 120.342 118.159 2.183 RESID 109 (K): HA 4.002 4.002 3.911 0.091 RESID 109 (K): CA 58.537 58.537 57.927 0.610 RESID 109 (K): CB 31.022 31.022 31.771 -0.749 RESID 109 (K): H 7.571 7.571 7.480 0.091 RESID 110 (A): N 119.851 119.851 122.762 -2.911 RESID 110 (A): HA 3.779 3.779 3.777 0.002 RESID 110 (A): CA 55.052 55.052 54.947 0.104 RESID 110 (A): CB 17.688 17.688 18.323 -0.635 RESID 110 (A): H 7.693 7.693 7.755 -0.062 RESID 111 (L): N 117.859 117.859 118.007 -0.148 RESID 111 (L): HA 4.077 4.077 4.192 -0.115 RESID 111 (L): CA 56.211 56.211 56.947 -0.736 RESID 111 (L): CB 41.809 41.809 41.634 0.175 RESID 111 (L): H 7.811 7.811 7.856 -0.045 RESID 112 (D): N 118.421 118.421 118.712 -0.291 RESID 112 (D): HA 4.251 4.251 4.375 -0.124 RESID 112 (D): CA 55.762 55.762 56.329 -0.567 RESID 112 (D): CB 39.195 39.195 41.014 -1.819 RESID 112 (D): H 8.099 8.099 7.577 0.522 RESID 113 (L): N 120.299 120.299 118.561 1.738 RESID 113 (L): HA 4.157 4.157 4.169 -0.012 RESID 113 (L): CA 56.534 56.534 56.061 0.473 RESID 113 (L): CB 42.479 42.479 42.940 -0.461 RESID 113 (L): H 7.319 7.319 7.337 -0.018 RESID 114 (D): N 118.196 118.196 114.847 3.349 RESID 114 (D): HA 4.638 4.638 4.741 -0.103 RESID 114 (D): CA 53.188 53.188 53.628 -0.440 RESID 114 (D): CB 41.267 41.267 42.989 -1.722 RESID 114 (D): H 8.190 8.190 7.632 0.558 RESID 115 (S): N 121.421 121.421 121.468 -0.047 RESID 115 (S): HA 4.272 4.272 4.184 0.088 RESID 115 (S): CA 60.133 60.133 61.417 -1.284 RESID 115 (S): CB 62.791 62.791 63.105 -0.314 RESID 115 (S): H 8.775 8.775 8.625 0.150 RESID 116 (S): N 116.860 116.860 116.251 0.609 RESID 116 (S): HA 4.481 4.481 4.334 0.147 RESID 116 (S): CA 57.961 57.961 59.339 -1.378 RESID 116 (S): CB 63.960 63.960 62.296 1.664 RESID 116 (S): H 8.404 8.404 8.336 0.068 RESID 117 (C): N 121.814 121.814 121.590 0.224 RESID 117 (C): HA 4.311 4.311 4.482 -0.171 RESID 117 (C): CA 58.972 58.972 58.099 0.873 RESID 117 (C): CB 25.866 25.866 26.769 -0.903 RESID 117 (C): H 7.401 7.401 7.753 -0.352 RESID 118 (K): N 105.939 105.939 120.550 -14.611 RESID 118 (K): HA 3.972 3.972 3.908 0.064 RESID 118 (K): CA 58.867 58.867 59.172 -0.305 RESID 118 (K): CB 32.356 32.356 31.512 0.845 RESID 118 (K): H 8.647 8.647 7.978 0.669 RESID 119 (E): N 117.724 117.724 118.455 -0.731 RESID 119 (E): HA 4.131 4.131 4.055 0.076 RESID 119 (E): CA 59.000 59.000 59.035 -0.035 RESID 119 (E): CB 29.472 29.472 28.848 0.624 RESID 119 (E): H 8.998 8.998 8.343 0.655 RESID 120 (A): N 120.855 120.855 121.330 -0.475 RESID 120 (A): HA 4.368 4.368 4.181 0.187 RESID 120 (A): CA 53.306 53.306 54.441 -1.135 RESID 120 (A): CB 18.113 18.113 18.685 -0.572 RESID 120 (A): H 7.494 7.494 8.317 -0.823 RESID 121 (A): N 123.265 123.265 121.402 1.863 RESID 121 (A): HA 3.995 3.995 4.296 -0.301 RESID 121 (A): CA 54.792 54.792 54.893 -0.101 RESID 121 (A): CB 17.804 17.804 18.777 -0.973 RESID 121 (A): H 7.914 7.914 7.330 0.584 RESID 122 (D): N 118.732 118.732 118.307 0.425 RESID 122 (D): HA 4.271 4.271 4.468 -0.197 RESID 122 (D): CA 56.242 56.242 57.105 -0.863 RESID 122 (D): CB 39.115 39.115 41.001 -1.885 RESID 122 (D): H 8.964 8.964 8.399 0.565 RESID 123 (G): N 108.568 108.568 107.163 1.405 RESID 123 (G): CA 46.614 46.614 46.587 0.027 RESID 123 (G): H 7.572 7.572 7.845 -0.273 RESID 124 (Y): N 122.944 122.944 123.577 -0.633 RESID 124 (Y): HA 3.614 3.614 3.906 -0.292 RESID 124 (Y): CA 63.184 63.184 60.618 2.566 RESID 124 (Y): CB 37.897 37.897 37.780 0.117 RESID 124 (Y): H 8.162 8.162 7.767 0.395 RESID 125 (Q): N 115.988 115.988 117.215 -1.227 RESID 125 (Q): HA 3.875 3.875 3.545 0.330 RESID 125 (Q): CA 58.620 58.620 59.068 -0.448 RESID 125 (Q): CB 28.137 28.137 27.716 0.421 RESID 125 (Q): H 7.510 7.510 7.848 -0.338 RESID 126 (R): N 118.626 118.626 119.184 -0.558 RESID 126 (R): HA 3.933 3.933 3.986 -0.053 RESID 126 (R): CA 59.817 59.817 58.867 0.950 RESID 126 (R): CB 31.092 31.092 29.955 1.137 RESID 126 (R): H 8.139 8.139 7.605 0.534 RESID 127 (C): N 116.985 116.985 117.082 -0.097 RESID 127 (C): HA 3.889 3.889 3.994 -0.105 RESID 127 (C): CA 63.963 63.963 62.317 1.646 RESID 127 (C): CB 27.766 27.766 27.062 0.704 RESID 127 (C): H 8.097 8.097 7.741 0.356 RESID 128 (M): N 120.493 120.493 117.761 2.732 RESID 128 (M): HA 3.989 3.989 3.901 0.088 RESID 128 (M): CA 58.420 58.420 58.423 -0.003 RESID 128 (M): CB 31.539 31.539 31.771 -0.232 RESID 128 (M): H 8.163 8.163 7.864 0.299 RESID 129 (M): N 115.583 115.583 117.108 -1.525 RESID 129 (M): HA 4.211 4.211 4.342 -0.131 RESID 129 (M): CA 56.677 56.677 57.386 -0.709 RESID 129 (M): CB 31.951 31.951 32.180 -0.229 RESID 129 (M): H 7.723 7.723 7.460 0.263 RESID 130 (A): N 121.061 121.061 121.781 -0.720 RESID 130 (A): HA 3.908 3.908 4.160 -0.252 RESID 130 (A): CA 53.080 53.080 53.567 -0.487 RESID 130 (A): CB 16.504 16.504 18.202 -1.698 RESID 130 (A): H 7.458 7.458 7.476 -0.018 RESID 131 (Q): N 114.560 114.560 116.052 -1.492 RESID 131 (Q): HA 4.006 4.006 4.269 -0.263 RESID 131 (Q): CA 56.803 56.803 57.323 -0.520 RESID 131 (Q): CB 29.105 29.105 29.640 -0.534 RESID 131 (Q): H 7.214 7.214 7.160 0.054 RESID 132 (Y): N 117.856 117.856 119.723 -1.867 RESID 132 (Y): HA 4.642 4.642 4.642 0.000 RESID 132 (Y): CA 57.558 57.558 55.662 1.896 RESID 132 (Y): CB 38.312 38.312 36.837 1.475 RESID 132 (Y): H 7.545 7.545 7.391 0.154 N HA C CA CB H RESID 3 (H): -1.239 0.443 ----- ----- 0.652 0.078 RESID 4 (H): -0.718 0.012 ----- -1.309 -2.732 -0.063 RESID 5 (H): -0.514 0.122 ----- -0.466 -1.965 0.003 RESID 6 (H): -2.756 0.347 ----- -0.649 0.879 0.518 RESID 7 (H): -1.539 -0.019 ----- -0.505 -1.709 0.964 RESID 8 (H): -2.983 -0.047 ----- -0.583 -3.264 -0.014 RESID 9 (S): 2.173 -0.285 ----- 0.454 -1.379 -0.004 RESID 10 (H): -1.213 0.066 ----- ----- ----- -0.139 RESID 11 (M): 2.186 -0.095 ----- -0.193 -0.445 0.640 RESID 12 (N): 1.648 0.143 ----- -0.918 0.153 0.784 RESID 13 (P): ----- 0.136 ----- -0.989 -0.485 ----- RESID 14 (D): 2.974 -0.014 ----- -0.035 -1.666 0.691 RESID 15 (L): -2.052 0.065 ----- -0.673 -0.341 -0.523 RESID 16 (A): 1.002 0.043 ----- -1.200 -0.695 0.141 RESID 17 (L): 4.371 -0.269 ----- -0.899 -0.734 0.155 RESID 18 (M): 1.115 -0.129 ----- -0.028 -0.267 0.390 RESID 19 (V): 0.277 0.029 ----- -1.369 -0.100 0.029 RESID 20 (K): 5.573 -0.311 ----- -0.780 0.242 0.480 RESID 21 (N): 0.065 -0.014 ----- -1.148 -0.551 0.658 RESID 22 (K): 1.892 -0.199 ----- -0.622 -0.025 0.758 RESID 23 (G): -0.484 ----- ----- 1.318 ----- 0.553 RESID 24 (N): -0.073 -0.090 ----- -0.829 -1.280 0.456 RESID 25 (E): 1.443 0.032 ----- -0.338 -0.398 0.508 RESID 26 (C): -1.380 0.056 ----- 0.199 0.212 0.299 RESID 27 (F): 3.796 -0.234 ----- 0.099 2.210 1.226 RESID 28 (Q): 1.512 -0.148 ----- 0.052 0.204 0.682 RESID 29 (K): -0.391 -0.170 ----- 0.615 -0.054 -0.210 RESID 30 (G): -0.797 ----- ----- -0.422 ----- -0.376 RESID 31 (D): -1.879 -0.319 ----- -2.354 -1.646 -0.212 RESID 32 (Y): -5.162 -0.615 ----- -0.302 ----- -1.092 RESID 33 (P): ----- -0.024 ----- 0.316 -0.427 ----- RESID 34 (Q): -1.516 0.029 ----- -0.906 0.507 -1.271 RESID 35 (A): 0.747 0.405 ----- 0.980 1.304 0.963 RESID 36 (M): -0.663 -0.265 ----- 0.567 -1.939 0.932 RESID 37 (K): 2.918 -0.023 ----- -0.040 0.175 0.021 RESID 38 (H): 0.160 0.085 ----- -0.405 -1.486 0.085 RESID 39 (Y): -0.340 0.054 ----- 0.770 -0.369 1.294 RESID 40 (T): 0.771 -0.061 ----- 0.437 0.348 0.675 RESID 41 (E): 1.998 -0.184 ----- 0.049 -0.160 0.039 RESID 42 (A): 0.487 -0.156 ----- 0.525 -0.548 0.882 RESID 43 (I): 5.448 -0.411 ----- 0.675 0.535 0.396 RESID 44 (K): 0.434 -0.205 ----- 1.072 0.047 -0.057 RESID 45 (R): -1.820 -0.277 ----- 0.620 -1.221 -0.484 RESID 46 (N): -0.427 -0.055 ----- -0.009 -0.923 -0.135 RESID 47 (P): ----- 0.228 ----- -0.585 -0.302 ----- RESID 48 (K): 2.341 0.341 ----- -1.188 0.127 -0.137 RESID 49 (D): -3.002 -0.168 ----- -1.805 -0.410 -0.277 RESID 50 (A): -1.365 -0.225 ----- 1.224 1.791 -0.110 RESID 51 (K): -4.408 -0.345 ----- 0.454 -0.442 0.054 RESID 52 (L): -2.939 -0.180 ----- -0.185 1.223 -0.116 RESID 53 (Y): -0.694 -0.281 ----- 1.367 0.995 -0.542 RESID 54 (S): -3.143 -0.217 ----- -0.611 -0.759 -0.403 RESID 55 (N): -0.446 -0.429 ----- -0.270 -1.557 0.174 RESID 56 (R): 1.003 0.338 ----- 3.071 -0.484 0.574 RESID 57 (A): 2.046 0.049 ----- 0.941 1.494 0.891 RESID 58 (A): -1.358 0.003 ----- 0.480 -0.241 -0.160 RESID 59 (C): -0.820 -0.180 ----- -0.428 -0.430 -0.179 RESID 60 (Y): -0.035 0.133 ----- 1.272 0.849 0.522 RESID 61 (T): 5.899 1.274 ----- 2.105 -0.246 0.421 RESID 62 (K): 2.057 -0.286 ----- -0.085 -1.140 -0.123 RESID 63 (L): -0.917 -0.131 ----- -1.010 -0.724 -0.361 RESID 64 (L): -1.240 -1.334 ----- -1.219 -2.060 -0.169 RESID 65 (E): 0.264 -0.089 ----- -1.676 -0.411 -0.114 RESID 66 (F): -1.827 -0.104 ----- -1.219 -0.500 -1.185 RESID 67 (Q): -0.341 -0.031 ----- -0.238 -1.238 -0.119 RESID 68 (L): 0.492 -0.116 ----- 0.702 -2.719 -0.363 RESID 69 (A): -0.954 -0.086 ----- 0.628 0.014 0.060 RESID 70 (L): -0.879 -0.146 ----- 0.753 -0.936 0.239 RESID 71 (K): 2.698 -0.192 ----- 0.573 ----- 0.116 RESID 72 (D): 0.268 0.239 ----- -0.574 -1.711 -0.978 RESID 73 (C): 1.613 -0.192 ----- 2.483 -0.848 0.801 RESID 74 (E): -3.153 -0.166 ----- -0.807 -1.356 0.213 RESID 75 (E): 2.603 -0.333 ----- -0.042 -3.479 -0.409 RESID 76 (C): -0.768 -0.008 ----- 0.495 -0.614 -0.195 RESID 77 (I): -2.579 -0.775 ----- 0.059 0.562 0.338 RESID 78 (Q): 0.113 -0.270 ----- 1.083 -0.634 -0.173 RESID 79 (L): -0.824 -0.252 ----- 0.557 0.731 0.849 RESID 80 (E): 0.049 0.106 ----- 0.016 -1.320 0.378 RESID 81 (P): ----- -0.081 ----- 0.610 -0.530 ----- RESID 82 (T): -3.468 0.155 ----- 0.389 0.197 -0.134 RESID 83 (F): 2.415 0.254 ----- 0.012 0.511 0.206 RESID 84 (I): 7.376 0.135 ----- -0.382 0.095 1.061 RESID 85 (K): -4.316 0.035 ----- -2.359 0.103 -2.310 RESID 86 (G): -3.295 ----- ----- 1.196 ----- -0.996 RESID 87 (Y): -5.252 -0.224 ----- -1.480 0.366 -0.363 RESID 88 (T): -5.986 0.313 ----- -0.454 -2.105 0.674 RESID 89 (R): 0.970 -0.187 ----- 1.127 -0.289 0.324 RESID 90 (K): 3.402 -0.227 ----- 1.030 ----- -0.597 RESID 91 (A): 0.250 -0.657 ----- -0.110 -2.940 0.203 RESID 92 (A): -2.508 0.009 ----- 0.193 -0.659 -0.031 RESID 93 (A): 1.000 -0.477 ----- 0.499 -2.019 -0.109 RESID 94 (L): -1.255 0.228 ----- 0.082 0.256 -0.558 RESID 95 (E): 2.069 -0.663 ----- -0.490 -0.359 0.559 RESID 96 (A): 5.389 -0.205 ----- 0.702 -1.184 0.267 RESID 97 (M): -1.112 -0.719 ----- 1.950 1.594 -0.073 RESID 98 (K): -1.424 -0.391 ----- -0.563 -1.088 0.222 RESID 99 (D): 0.191 0.123 ----- -2.716 -1.475 -0.087 RESID 100 (Y): -1.464 -0.172 ----- 1.109 0.297 -0.124 RESID 101 (T): 3.944 -0.053 ----- 0.647 -0.687 0.097 RESID 102 (K): 0.719 -0.258 ----- 1.744 -0.174 -0.308 RESID 103 (A): -3.210 -0.412 ----- 0.222 0.289 -0.005 RESID 104 (M): 2.605 -0.392 ----- 1.927 1.393 0.005 RESID 105 (D): -3.013 -0.083 ----- -0.883 -0.442 -0.574 RESID 106 (V): 0.648 -0.064 ----- 0.530 -1.329 0.286 RESID 107 (Y): 0.055 0.259 ----- 1.103 0.302 0.734 RESID 108 (Q): -1.217 0.529 ----- 0.168 0.122 1.054 RESID 109 (K): 2.183 0.091 ----- 0.610 -0.749 0.091 RESID 110 (A): -2.911 0.002 ----- 0.104 -0.635 -0.062 RESID 111 (L): -0.148 -0.115 ----- -0.736 0.175 -0.045 RESID 112 (D): -0.291 -0.124 ----- -0.567 -1.819 0.522 RESID 113 (L): 1.738 -0.012 ----- 0.473 -0.461 -0.018 RESID 114 (D): 3.349 -0.103 ----- -0.440 -1.722 0.558 RESID 115 (S): -0.047 0.088 ----- -1.284 -0.314 0.150 RESID 116 (S): 0.609 0.147 ----- -1.378 1.664 0.068 RESID 117 (C): 0.224 -0.171 ----- 0.873 -0.903 -0.352 RESID 118 (K): -14.611 0.064 ----- -0.305 0.845 0.669 RESID 119 (E): -0.731 0.076 ----- -0.035 0.624 0.655 RESID 120 (A): -0.475 0.187 ----- -1.135 -0.572 -0.823 RESID 121 (A): 1.863 -0.301 ----- -0.101 -0.973 0.584 RESID 122 (D): 0.425 -0.197 ----- -0.863 -1.885 0.565 RESID 123 (G): 1.405 ----- ----- 0.027 ----- -0.273 RESID 124 (Y): -0.633 -0.292 ----- 2.566 0.117 0.395 RESID 125 (Q): -1.227 0.330 ----- -0.448 0.421 -0.338 RESID 126 (R): -0.558 -0.053 ----- 0.950 1.137 0.534 RESID 127 (C): -0.097 -0.105 ----- 1.646 0.704 0.356 RESID 128 (M): 2.732 0.088 ----- -0.003 -0.232 0.299 RESID 129 (M): -1.525 -0.131 ----- -0.709 -0.229 0.263 RESID 130 (A): -0.720 -0.252 ----- -0.487 -1.698 -0.018 RESID 131 (Q): -1.492 -0.263 ----- -0.520 -0.534 0.054 RESID 132 (Y): -1.867 0.000 ----- 1.896 1.475 0.154 DATA CS_STAT_INFO N RMS: 2.654 ppm Count: 127 Average Difference: 0.137 +/- 2.661 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 136 Average Difference: 0.096 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 129 Average Difference: -0.019 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 1.140 ppm Count: 122 Average Difference: 0.422 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 127 Average Difference: -0.104 +/- 0.539 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 113.313 -3.327 RESID 2 (G): CA 44.810 44.810 44.605 0.205 RESID 2 (G): H 8.520 8.520 8.402 0.118 RESID 3 (H): N 117.442 117.442 123.021 -5.579 RESID 3 (H): HA 4.620 4.620 4.353 0.267 RESID 3 (H): CB 28.428 28.428 29.499 -1.071 RESID 3 (H): H 8.406 8.406 8.369 0.037 RESID 4 (H): N 118.932 118.932 124.292 -5.360 RESID 4 (H): HA 4.628 4.628 4.586 0.042 RESID 4 (H): CA 54.907 54.907 56.674 -1.767 RESID 4 (H): CB 28.198 28.198 29.579 -1.381 RESID 4 (H): H 8.552 8.552 8.220 0.332 RESID 5 (H): N 119.580 119.580 122.613 -3.033 RESID 5 (H): HA 4.648 4.648 4.916 -0.268 RESID 5 (H): CA 55.133 55.133 54.468 0.665 RESID 5 (H): CB 28.761 28.761 30.171 -1.410 RESID 5 (H): H 8.615 8.615 8.448 0.167 RESID 6 (H): N 121.369 121.369 119.854 1.515 RESID 6 (H): HA 4.648 4.648 4.276 0.372 RESID 6 (H): CA 54.949 54.949 58.295 -3.346 RESID 6 (H): CB 29.100 29.100 28.932 0.168 RESID 6 (H): H 8.732 8.732 8.459 0.273 RESID 7 (H): N 120.276 120.276 118.756 1.520 RESID 7 (H): HA 4.642 4.642 4.411 0.231 RESID 7 (H): CA 55.147 55.147 57.197 -2.050 RESID 7 (H): CB 28.825 28.825 30.170 -1.345 RESID 7 (H): H 8.708 8.708 7.935 0.773 RESID 8 (H): N 120.007 120.007 119.705 0.302 RESID 8 (H): HA 4.696 4.696 4.559 0.137 RESID 8 (H): CA 54.861 54.861 54.478 0.383 RESID 8 (H): CB 28.696 28.696 29.727 -1.031 RESID 8 (H): H 8.708 8.708 7.572 1.136 RESID 9 (S): N 117.977 117.977 123.085 -5.108 RESID 9 (S): HA 4.404 4.404 4.267 0.137 RESID 9 (S): CA 57.718 57.718 59.306 -1.589 RESID 9 (S): CB 63.246 63.246 63.142 0.104 RESID 9 (S): H 8.535 8.535 8.656 -0.121 RESID 10 (H): N 120.441 120.441 126.533 -6.092 RESID 10 (H): HA 4.695 4.695 4.615 0.080 RESID 10 (H): H 8.744 8.744 8.436 0.308 RESID 11 (M): N 122.004 122.004 119.328 2.676 RESID 11 (M): HA 4.427 4.427 4.290 0.137 RESID 11 (M): CA 54.665 54.665 56.850 -2.185 RESID 11 (M): CB 32.913 32.913 32.541 0.372 RESID 11 (M): H 8.443 8.443 8.299 0.144 RESID 12 (N): N 121.852 121.852 118.874 2.978 RESID 12 (N): HA 4.937 4.937 5.088 -0.151 RESID 12 (N): CA 51.380 51.380 51.560 -0.180 RESID 12 (N): CB 38.313 38.313 39.438 -1.125 RESID 12 (N): H 8.631 8.631 7.682 0.949 RESID 13 (P): HA 4.360 4.360 4.617 -0.257 RESID 13 (P): CA 63.149 63.149 64.302 -1.153 RESID 13 (P): CB 31.752 31.752 32.558 -0.806 RESID 14 (D): N 119.643 119.643 114.246 5.397 RESID 14 (D): HA 4.543 4.543 4.682 -0.139 RESID 14 (D): CA 54.028 54.028 53.989 0.039 RESID 14 (D): CB 39.762 39.762 41.644 -1.881 RESID 14 (D): H 8.344 8.344 8.019 0.325 RESID 15 (L): N 123.333 123.333 126.263 -2.930 RESID 15 (L): HA 4.149 4.149 4.102 0.047 RESID 15 (L): CA 56.443 56.443 57.851 -1.408 RESID 15 (L): CB 41.376 41.376 42.010 -0.634 RESID 15 (L): H 8.119 8.119 8.723 -0.604 RESID 16 (A): N 121.879 121.879 120.533 1.346 RESID 16 (A): HA 4.114 4.114 4.092 0.022 RESID 16 (A): CA 53.370 53.370 54.384 -1.014 RESID 16 (A): CB 18.048 18.048 18.733 -0.685 RESID 16 (A): H 8.212 8.212 7.916 0.296 RESID 17 (L): N 118.990 118.990 115.528 3.462 RESID 17 (L): HA 4.139 4.139 4.389 -0.250 RESID 17 (L): CA 56.109 56.109 57.089 -0.980 RESID 17 (L): CB 41.376 41.376 41.971 -0.595 RESID 17 (L): H 7.719 7.719 7.540 0.179 RESID 18 (M): N 118.534 118.534 118.691 -0.157 RESID 18 (M): HA 4.274 4.274 4.308 -0.034 RESID 18 (M): CA 56.497 56.497 57.165 -0.668 RESID 18 (M): CB 31.787 31.787 31.157 0.630 RESID 18 (M): H 7.996 7.996 7.736 0.260 RESID 19 (V): N 119.243 119.243 119.180 0.063 RESID 19 (V): HA 3.833 3.833 3.755 0.078 RESID 19 (V): CA 63.734 63.734 65.318 -1.584 RESID 19 (V): CB 31.656 31.656 31.492 0.164 RESID 19 (V): H 7.915 7.915 7.699 0.216 RESID 20 (K): N 123.321 123.321 118.263 5.058 RESID 20 (K): HA 3.977 3.977 4.179 -0.202 RESID 20 (K): CA 58.343 58.343 59.495 -1.152 RESID 20 (K): CB 31.996 31.996 31.790 0.206 RESID 20 (K): H 8.139 8.139 7.728 0.411 RESID 21 (N): N 118.732 118.732 119.388 -0.656 RESID 21 (N): HA 4.578 4.578 4.531 0.047 RESID 21 (N): CA 54.240 54.240 56.096 -1.856 RESID 21 (N): CB 37.739 37.739 38.328 -0.589 RESID 21 (N): H 8.349 8.349 7.803 0.546 RESID 22 (K): N 121.941 121.941 119.541 2.400 RESID 22 (K): HA 4.024 4.024 4.345 -0.321 RESID 22 (K): CA 58.310 58.310 58.740 -0.430 RESID 22 (K): CB 31.519 31.519 31.646 -0.127 RESID 22 (K): H 8.185 8.185 7.334 0.851 RESID 23 (G): N 107.792 107.792 109.047 -1.255 RESID 23 (G): CA 47.766 47.766 46.958 0.808 RESID 23 (G): H 8.336 8.336 7.922 0.414 RESID 24 (N): N 120.049 120.049 121.078 -1.029 RESID 24 (N): HA 4.584 4.584 4.660 -0.076 RESID 24 (N): CA 55.201 55.201 56.306 -1.105 RESID 24 (N): CB 37.570 37.570 38.776 -1.206 RESID 24 (N): H 8.337 8.337 8.239 0.098 RESID 25 (E): N 121.510 121.510 121.541 -0.031 RESID 25 (E): HA 4.047 4.047 4.107 -0.060 RESID 25 (E): CA 58.976 58.976 59.553 -0.577 RESID 25 (E): CB 29.103 29.103 29.601 -0.498 RESID 25 (E): H 8.366 8.366 8.027 0.339 RESID 26 (C): N 116.512 116.512 118.443 -1.931 RESID 26 (C): HA 4.102 4.102 4.103 -0.001 RESID 26 (C): CA 63.004 63.004 63.252 -0.248 RESID 26 (C): CB 26.256 26.256 26.616 -0.360 RESID 26 (C): H 8.092 8.092 7.972 0.120 RESID 27 (F): N 122.066 122.066 120.730 1.336 RESID 27 (F): HA 3.752 3.752 4.313 -0.561 RESID 27 (F): CA 61.480 61.480 61.249 0.231 RESID 27 (F): CB 39.902 39.902 38.960 0.942 RESID 27 (F): H 8.756 8.756 7.953 0.803 RESID 28 (Q): N 119.430 119.430 119.351 0.079 RESID 28 (Q): HA 4.016 4.016 4.065 -0.049 RESID 28 (Q): CA 58.125 58.125 57.927 0.198 RESID 28 (Q): CB 28.210 28.210 28.393 -0.183 RESID 28 (Q): H 8.574 8.574 7.941 0.633 RESID 29 (K): N 116.011 116.011 117.752 -1.741 RESID 29 (K): HA 4.244 4.244 4.268 -0.024 RESID 29 (K): CA 56.098 56.098 55.524 0.574 RESID 29 (K): CB 32.536 32.536 32.131 0.405 RESID 29 (K): H 7.410 7.410 7.479 -0.069 RESID 30 (G): N 107.636 107.636 107.996 -0.360 RESID 30 (G): CA 44.583 44.583 45.010 -0.427 RESID 30 (G): H 7.566 7.566 7.766 -0.200 RESID 31 (D): N 120.587 120.587 121.768 -1.181 RESID 31 (D): HA 4.668 4.668 4.971 -0.303 RESID 31 (D): CA 51.041 51.041 52.358 -1.317 RESID 31 (D): CB 38.718 38.718 40.944 -2.226 RESID 31 (D): H 7.826 7.826 7.621 0.205 RESID 32 (Y): N 120.190 120.190 125.864 -5.674 RESID 32 (Y): HA 3.772 3.772 4.630 -0.858 RESID 32 (Y): CA 62.254 62.254 61.431 0.823 RESID 32 (Y): H 7.313 7.313 8.640 -1.327 RESID 33 (P): HA 4.220 4.220 4.211 0.009 RESID 33 (P): CA 66.355 66.355 65.675 0.680 RESID 33 (P): CB 31.287 31.287 31.404 -0.117 RESID 34 (Q): N 115.797 115.797 118.364 -2.567 RESID 34 (Q): HA 3.925 3.925 3.935 -0.010 RESID 34 (Q): CA 58.164 58.164 58.460 -0.296 RESID 34 (Q): CB 28.378 28.378 27.958 0.420 RESID 34 (Q): H 7.278 7.278 8.269 -0.991 RESID 35 (A): N 121.852 121.852 122.074 -0.222 RESID 35 (A): HA 4.072 4.072 4.024 0.048 RESID 35 (A): CA 55.597 55.597 54.767 0.830 RESID 35 (A): CB 18.545 18.545 18.246 0.299 RESID 35 (A): H 8.376 8.376 7.586 0.790 RESID 36 (M): N 116.867 116.867 116.930 -0.063 RESID 36 (M): HA 3.887 3.887 3.986 -0.099 RESID 36 (M): CA 59.400 59.400 58.837 0.563 RESID 36 (M): CB 30.626 30.626 32.357 -1.731 RESID 36 (M): H 8.538 8.538 7.651 0.887 RESID 37 (K): N 122.037 122.037 119.651 2.386 RESID 37 (K): HA 3.912 3.912 3.924 -0.012 RESID 37 (K): CA 59.225 59.225 59.725 -0.500 RESID 37 (K): CB 32.196 32.196 32.069 0.127 RESID 37 (K): H 7.599 7.599 7.808 -0.209 RESID 38 (H): N 117.718 117.718 117.890 -0.172 RESID 38 (H): HA 4.635 4.635 4.516 0.119 RESID 38 (H): CA 58.000 58.000 59.227 -1.227 RESID 38 (H): CB 28.000 28.000 29.707 -1.707 RESID 38 (H): H 7.908 7.908 7.722 0.186 RESID 39 (Y): N 118.987 118.987 119.296 -0.309 RESID 39 (Y): HA 4.465 4.465 4.326 0.139 RESID 39 (Y): CA 60.253 60.253 59.133 1.120 RESID 39 (Y): CB 36.791 36.791 37.314 -0.523 RESID 39 (Y): H 9.156 9.156 7.809 1.347 RESID 40 (T): N 117.147 117.147 116.022 1.125 RESID 40 (T): HA 3.872 3.872 4.000 -0.128 RESID 40 (T): CA 67.449 67.449 66.560 0.889 RESID 40 (T): CB 68.728 68.728 68.624 0.104 RESID 40 (T): H 8.476 8.476 8.228 0.248 RESID 41 (E): N 122.067 122.067 120.153 1.914 RESID 41 (E): HA 3.979 3.979 4.192 -0.213 RESID 41 (E): CA 58.745 58.745 58.750 -0.005 RESID 41 (E): CB 28.723 28.723 28.968 -0.245 RESID 41 (E): H 7.762 7.762 7.941 -0.179 RESID 42 (A): N 122.040 122.040 122.645 -0.605 RESID 42 (A): HA 3.969 3.969 4.150 -0.181 RESID 42 (A): CA 55.169 55.169 54.678 0.491 RESID 42 (A): CB 18.370 18.370 18.480 -0.110 RESID 42 (A): H 8.191 8.191 7.690 0.501 RESID 43 (I): N 122.662 122.662 117.966 4.696 RESID 43 (I): HA 3.316 3.316 3.816 -0.500 RESID 43 (I): CA 64.598 64.598 63.142 1.456 RESID 43 (I): CB 38.487 38.487 37.869 0.618 RESID 43 (I): H 8.427 8.427 7.707 0.720 RESID 44 (K): N 117.349 117.349 117.533 -0.184 RESID 44 (K): HA 3.941 3.941 4.134 -0.193 RESID 44 (K): CA 58.701 58.701 57.810 0.891 RESID 44 (K): CB 31.991 31.991 32.108 -0.117 RESID 44 (K): H 7.473 7.473 7.319 0.153 RESID 45 (R): N 114.723 114.723 117.829 -3.106 RESID 45 (R): HA 4.173 4.173 4.291 -0.118 RESID 45 (R): CA 57.406 57.406 57.520 -0.114 RESID 45 (R): CB 30.337 30.337 31.047 -0.710 RESID 45 (R): H 7.150 7.150 7.639 -0.489 RESID 46 (N): N 115.919 115.919 116.413 -0.494 RESID 46 (N): HA 5.073 5.073 5.176 -0.103 RESID 46 (N): CA 51.157 51.157 51.215 -0.058 RESID 46 (N): CB 38.631 38.631 39.553 -0.922 RESID 46 (N): H 7.885 7.885 8.274 -0.389 RESID 47 (P): HA 4.732 4.732 4.789 -0.057 RESID 47 (P): CA 64.205 64.205 64.253 -0.048 RESID 47 (P): CB 31.954 31.954 32.129 -0.175 RESID 48 (K): N 118.494 118.494 117.984 0.510 RESID 48 (K): HA 4.635 4.635 4.343 0.292 RESID 48 (K): CA 55.000 55.000 56.920 -1.920 RESID 48 (K): CB 31.427 31.427 32.315 -0.888 RESID 48 (K): H 8.154 8.154 8.159 -0.005 RESID 49 (D): N 119.387 119.387 122.095 -2.708 RESID 49 (D): HA 4.690 4.690 4.531 0.159 RESID 49 (D): CA 52.878 52.878 54.604 -1.726 RESID 49 (D): CB 40.026 40.026 40.401 -0.376 RESID 49 (D): H 7.317 7.317 7.677 -0.360 RESID 50 (A): N 128.206 128.206 128.158 0.048 RESID 50 (A): HA 4.041 4.041 3.839 0.202 RESID 50 (A): CA 55.564 55.564 55.102 0.462 RESID 50 (A): CB 20.090 20.090 18.400 1.690 RESID 50 (A): H 8.466 8.466 7.837 0.629 RESID 51 (K): N 113.628 113.628 116.615 -2.987 RESID 51 (K): HA 3.877 3.877 4.325 -0.448 RESID 51 (K): CA 59.314 59.314 58.418 0.896 RESID 51 (K): CB 31.320 31.320 31.235 0.085 RESID 51 (K): H 7.985 7.985 7.776 0.209 RESID 52 (L): N 117.207 117.207 120.630 -3.423 RESID 52 (L): HA 3.672 3.672 3.797 -0.125 RESID 52 (L): CA 57.278 57.278 57.749 -0.471 RESID 52 (L): CB 42.092 42.092 40.723 1.369 RESID 52 (L): H 7.323 7.323 7.680 -0.357 RESID 53 (Y): N 116.167 116.167 118.180 -2.013 RESID 53 (Y): HA 3.878 3.878 4.204 -0.326 RESID 53 (Y): CA 61.573 61.573 61.906 -0.333 RESID 53 (Y): CB 38.147 38.147 37.818 0.329 RESID 53 (Y): H 6.955 6.955 7.621 -0.666 RESID 54 (S): N 112.799 112.799 114.246 -1.447 RESID 54 (S): HA 3.976 3.976 4.121 -0.145 RESID 54 (S): CA 61.200 61.200 62.126 -0.925 RESID 54 (S): CB 62.184 62.184 63.009 -0.825 RESID 54 (S): H 7.661 7.661 8.649 -0.988 RESID 55 (N): N 119.126 119.126 120.272 -1.146 RESID 55 (N): HA 4.099 4.099 4.350 -0.251 RESID 55 (N): CA 55.241 55.241 54.798 0.443 RESID 55 (N): CB 36.277 36.277 38.349 -2.072 RESID 55 (N): H 7.729 7.729 7.759 -0.030 RESID 56 (R): N 122.589 122.589 120.474 2.115 RESID 56 (R): HA 4.133 4.133 3.792 0.341 RESID 56 (R): CA 61.560 61.560 59.157 2.404 RESID 56 (R): CB 29.069 29.069 30.036 -0.967 RESID 56 (R): H 8.329 8.329 7.512 0.817 RESID 57 (A): N 122.569 122.569 120.624 1.945 RESID 57 (A): HA 4.260 4.260 4.133 0.127 RESID 57 (A): CA 56.075 56.075 55.057 1.018 RESID 57 (A): CB 19.889 19.889 18.375 1.514 RESID 57 (A): H 8.857 8.857 8.431 0.426 RESID 58 (A): N 120.015 120.015 120.977 -0.962 RESID 58 (A): HA 4.083 4.083 4.068 0.015 RESID 58 (A): CA 55.050 55.050 54.568 0.482 RESID 58 (A): CB 17.824 17.824 17.926 -0.102 RESID 58 (A): H 7.574 7.574 7.702 -0.128 RESID 59 (C): N 117.074 117.074 117.414 -0.340 RESID 59 (C): HA 4.062 4.062 4.184 -0.122 RESID 59 (C): CA 63.245 63.245 63.389 -0.144 RESID 59 (C): CB 26.827 26.827 26.424 0.403 RESID 59 (C): H 7.523 7.523 7.501 0.022 RESID 60 (Y): N 118.554 118.554 119.352 -0.798 RESID 60 (Y): HA 4.287 4.287 4.240 0.047 RESID 60 (Y): CA 60.904 60.904 59.300 1.604 RESID 60 (Y): CB 38.277 38.277 37.182 1.095 RESID 60 (Y): H 8.684 8.684 8.022 0.662 RESID 61 (T): N 116.951 116.951 111.501 5.450 RESID 61 (T): HA 4.264 4.264 3.014 1.250 RESID 61 (T): CA 67.645 67.645 65.507 2.138 RESID 61 (T): CB 67.784 67.784 68.006 -0.222 RESID 61 (T): H 8.572 8.572 8.200 0.372 RESID 62 (K): N 122.578 122.578 121.874 0.704 RESID 62 (K): HA 3.924 3.924 4.247 -0.323 RESID 62 (K): CA 57.206 57.206 58.033 -0.827 RESID 62 (K): CB 30.794 30.794 32.009 -1.215 RESID 62 (K): H 7.410 7.410 7.688 -0.278 RESID 63 (L): N 117.404 117.404 118.214 -0.810 RESID 63 (L): HA 4.216 4.216 4.365 -0.149 RESID 63 (L): CA 54.045 54.045 54.819 -0.774 RESID 63 (L): CB 41.643 41.643 42.280 -0.637 RESID 63 (L): H 7.397 7.397 7.547 -0.150 RESID 64 (L): N 113.668 113.668 115.140 -1.472 RESID 64 (L): HA 2.970 2.970 4.247 -1.277 RESID 64 (L): CA 54.818 54.818 56.394 -1.576 RESID 64 (L): CB 37.251 37.251 39.145 -1.895 RESID 64 (L): H 7.457 7.457 7.736 -0.279 RESID 65 (E): N 120.636 120.636 120.427 0.209 RESID 65 (E): HA 4.403 4.403 4.432 -0.029 RESID 65 (E): CA 53.230 53.230 55.100 -1.870 RESID 65 (E): CB 27.090 27.090 28.077 -0.987 RESID 65 (E): H 8.085 8.085 8.157 -0.072 RESID 66 (F): N 118.292 118.292 120.403 -2.111 RESID 66 (F): HA 4.026 4.026 4.158 -0.132 RESID 66 (F): CA 60.989 60.989 61.722 -0.733 RESID 66 (F): CB 38.283 38.283 38.689 -0.406 RESID 66 (F): H 6.812 6.812 7.956 -1.144 RESID 67 (Q): N 117.166 117.166 118.237 -1.071 RESID 67 (Q): HA 3.983 3.983 4.018 -0.035 RESID 67 (Q): CA 58.678 58.678 58.842 -0.164 RESID 67 (Q): CB 26.844 26.844 27.895 -1.052 RESID 67 (Q): H 8.589 8.589 8.536 0.053 RESID 68 (L): N 119.871 119.871 118.846 1.025 RESID 68 (L): HA 3.766 3.766 4.033 -0.267 RESID 68 (L): CA 57.475 57.475 56.851 0.624 RESID 68 (L): CB 38.020 38.020 40.984 -2.964 RESID 68 (L): H 7.422 7.422 7.837 -0.415 RESID 69 (A): N 121.380 121.380 121.838 -0.458 RESID 69 (A): HA 4.133 4.133 4.214 -0.081 RESID 69 (A): CA 55.828 55.828 54.932 0.896 RESID 69 (A): CB 18.507 18.507 18.347 0.160 RESID 69 (A): H 7.871 7.871 7.530 0.341 RESID 70 (L): N 118.569 118.569 119.086 -0.517 RESID 70 (L): HA 3.814 3.814 3.902 -0.088 RESID 70 (L): CA 58.579 58.579 57.780 0.799 RESID 70 (L): CB 40.926 40.926 41.869 -0.943 RESID 70 (L): H 8.519 8.519 8.263 0.256 RESID 71 (K): N 119.700 119.700 117.597 2.103 RESID 71 (K): HA 3.977 3.977 3.946 0.031 RESID 71 (K): CA 59.195 59.195 59.224 -0.029 RESID 71 (K): H 7.619 7.619 7.440 0.179 RESID 72 (D): N 121.506 121.506 120.093 1.413 RESID 72 (D): HA 4.614 4.614 4.613 0.001 RESID 72 (D): CA 57.293 57.293 57.656 -0.363 RESID 72 (D): CB 39.982 39.982 41.181 -1.199 RESID 72 (D): H 7.460 7.460 8.404 -0.944 RESID 73 (C): N 118.302 118.302 118.052 0.250 RESID 73 (C): HA 3.834 3.834 4.252 -0.418 RESID 73 (C): CA 64.687 64.687 61.547 3.140 RESID 73 (C): CB 26.546 26.546 27.951 -1.405 RESID 73 (C): H 8.366 8.366 7.576 0.790 RESID 74 (E): N 117.660 117.660 119.554 -1.894 RESID 74 (E): HA 3.901 3.901 4.029 -0.128 RESID 74 (E): CA 58.213 58.213 59.175 -0.962 RESID 74 (E): CB 28.016 28.016 29.243 -1.227 RESID 74 (E): H 8.244 8.244 8.153 0.091 RESID 75 (E): N 119.807 119.807 116.526 3.281 RESID 75 (E): HA 3.893 3.893 4.248 -0.355 RESID 75 (E): CA 58.149 58.149 58.094 0.055 RESID 75 (E): CB 26.674 26.674 29.953 -3.279 RESID 75 (E): H 7.394 7.394 7.747 -0.353 RESID 76 (C): N 118.342 118.342 119.698 -1.356 RESID 76 (C): HA 3.841 3.841 3.648 0.193 RESID 76 (C): CA 64.303 64.303 62.468 1.835 RESID 76 (C): CB 26.371 26.371 26.754 -0.383 RESID 76 (C): H 7.852 7.852 7.599 0.253 RESID 77 (I): N 117.728 117.728 117.919 -0.191 RESID 77 (I): HA 3.480 3.480 4.268 -0.788 RESID 77 (I): CA 64.209 64.209 63.462 0.748 RESID 77 (I): CB 38.549 38.549 37.792 0.757 RESID 77 (I): H 7.897 7.897 7.718 0.179 RESID 78 (Q): N 117.037 117.037 117.752 -0.715 RESID 78 (Q): HA 3.905 3.905 4.128 -0.223 RESID 78 (Q): CA 58.214 58.214 57.602 0.612 RESID 78 (Q): CB 28.350 28.350 28.980 -0.630 RESID 78 (Q): H 7.655 7.655 7.708 -0.053 RESID 79 (L): N 118.180 118.180 119.060 -0.880 RESID 79 (L): HA 4.095 4.095 4.182 -0.087 RESID 79 (L): CA 56.515 56.515 56.476 0.039 RESID 79 (L): CB 44.044 44.044 43.003 1.041 RESID 79 (L): H 8.021 8.021 7.333 0.688 RESID 80 (E): N 117.250 117.250 116.982 0.268 RESID 80 (E): HA 4.836 4.836 4.754 0.082 RESID 80 (E): CA 53.542 53.542 53.153 0.389 RESID 80 (E): CB 30.779 30.779 30.978 -0.199 RESID 80 (E): H 8.403 8.403 7.870 0.533 RESID 81 (P): HA 4.866 4.866 4.761 0.105 RESID 81 (P): CA 64.745 64.745 64.117 0.628 RESID 81 (P): CB 31.752 31.752 32.390 -0.638 RESID 82 (T): N 107.443 107.443 111.601 -4.158 RESID 82 (T): HA 4.607 4.607 4.336 0.271 RESID 82 (T): CA 61.139 61.139 60.646 0.493 RESID 82 (T): CB 68.785 68.785 69.033 -0.248 RESID 82 (T): H 8.129 8.129 7.972 0.157 RESID 83 (F): N 123.490 123.490 124.226 -0.736 RESID 83 (F): HA 5.130 5.130 4.651 0.479 RESID 83 (F): CA 55.712 55.712 56.336 -0.624 RESID 83 (F): CB 38.263 38.263 39.584 -1.321 RESID 83 (F): H 8.022 8.022 7.483 0.539 RESID 84 (I): N 131.837 131.837 128.771 3.066 RESID 84 (I): HA 3.950 3.950 3.479 0.471 RESID 84 (I): CA 64.230 64.230 65.420 -1.190 RESID 84 (I): CB 37.969 37.969 37.450 0.519 RESID 84 (I): H 8.955 8.955 8.445 0.510 RESID 85 (K): N 115.465 115.465 118.427 -2.962 RESID 85 (K): HA 4.458 4.458 4.054 0.404 RESID 85 (K): CA 56.336 56.336 58.843 -2.507 RESID 85 (K): CB 31.481 31.481 31.199 0.282 RESID 85 (K): H 6.000 6.000 7.718 -1.718 RESID 86 (G): N 103.958 103.958 107.608 -3.650 RESID 86 (G): CA 48.161 48.161 47.251 0.910 RESID 86 (G): H 6.966 6.966 7.492 -0.526 RESID 87 (Y): N 115.851 115.851 121.432 -5.581 RESID 87 (Y): HA 3.940 3.940 4.360 -0.420 RESID 87 (Y): CA 60.197 60.197 60.574 -0.377 RESID 87 (Y): CB 38.233 38.233 38.267 -0.034 RESID 87 (Y): H 6.814 6.814 7.541 -0.727 RESID 88 (T): N 109.840 109.840 113.015 -3.175 RESID 88 (T): HA 4.328 4.328 4.111 0.217 RESID 88 (T): CA 66.353 66.353 65.929 0.424 RESID 88 (T): CB 66.371 66.371 68.402 -2.031 RESID 88 (T): H 8.318 8.318 8.428 -0.110 RESID 89 (R): N 121.855 121.855 121.354 0.501 RESID 89 (R): HA 4.077 4.077 4.328 -0.251 RESID 89 (R): CA 59.029 59.029 57.866 1.163 RESID 89 (R): CB 29.273 29.273 29.533 -0.260 RESID 89 (R): H 8.320 8.320 7.532 0.788 RESID 90 (K): N 124.436 124.436 121.033 3.403 RESID 90 (K): HA 3.929 3.929 4.053 -0.124 RESID 90 (K): CA 59.862 59.862 58.851 1.011 RESID 90 (K): H 7.379 7.379 7.822 -0.443 RESID 91 (A): N 121.179 121.179 119.746 1.433 RESID 91 (A): HA 3.492 3.492 3.824 -0.332 RESID 91 (A): CA 55.053 55.053 54.767 0.286 RESID 91 (A): CB 15.445 15.445 17.570 -2.125 RESID 91 (A): H 8.460 8.460 7.857 0.603 RESID 92 (A): N 118.165 118.165 121.264 -3.099 RESID 92 (A): HA 4.124 4.124 4.340 -0.216 RESID 92 (A): CA 54.867 54.867 54.620 0.247 RESID 92 (A): CB 18.020 18.020 18.648 -0.628 RESID 92 (A): H 7.871 7.871 7.576 0.295 RESID 93 (A): N 123.065 123.065 121.845 1.220 RESID 93 (A): HA 3.990 3.990 4.338 -0.348 RESID 93 (A): CA 55.337 55.337 54.900 0.437 RESID 93 (A): CB 16.621 16.621 18.520 -1.899 RESID 93 (A): H 7.649 7.649 7.702 -0.053 RESID 94 (L): N 117.762 117.762 118.626 -0.864 RESID 94 (L): HA 4.116 4.116 3.818 0.298 RESID 94 (L): CA 57.650 57.650 57.712 -0.062 RESID 94 (L): CB 41.802 41.802 41.569 0.233 RESID 94 (L): H 7.847 7.847 8.196 -0.349 RESID 95 (E): N 121.139 121.139 118.450 2.689 RESID 95 (E): HA 3.355 3.355 4.063 -0.708 RESID 95 (E): CA 59.128 59.128 59.067 0.061 RESID 95 (E): CB 29.393 29.393 29.919 -0.526 RESID 95 (E): H 8.971 8.971 8.244 0.727 RESID 96 (A): N 124.630 124.630 119.415 5.215 RESID 96 (A): HA 3.951 3.951 4.075 -0.124 RESID 96 (A): CA 54.572 54.572 53.613 0.959 RESID 96 (A): CB 17.359 17.359 18.451 -1.092 RESID 96 (A): H 7.890 7.890 7.486 0.404 RESID 97 (M): N 115.484 115.484 116.826 -1.342 RESID 97 (M): HA 3.714 3.714 4.412 -0.698 RESID 97 (M): CA 56.071 56.071 53.874 2.197 RESID 97 (M): CB 33.654 33.654 32.147 1.507 RESID 97 (M): H 7.155 7.155 7.454 -0.299 RESID 98 (K): N 112.882 112.882 114.418 -1.536 RESID 98 (K): HA 2.730 2.730 3.045 -0.315 RESID 98 (K): CA 56.752 56.752 57.174 -0.422 RESID 98 (K): CB 28.120 28.120 29.078 -0.958 RESID 98 (K): H 7.597 7.597 7.519 0.078 RESID 99 (D): N 120.642 120.642 120.197 0.445 RESID 99 (D): HA 4.837 4.837 4.706 0.131 RESID 99 (D): CA 50.762 50.762 53.284 -2.522 RESID 99 (D): CB 37.679 37.679 39.002 -1.323 RESID 99 (D): H 7.888 7.888 7.974 -0.086 RESID 100 (Y): N 117.948 117.948 119.288 -1.340 RESID 100 (Y): HA 3.945 3.945 4.201 -0.256 RESID 100 (Y): CA 61.934 61.934 60.194 1.740 RESID 100 (Y): CB 37.639 37.639 37.157 0.482 RESID 100 (Y): H 6.984 6.984 7.127 -0.143 RESID 101 (T): N 113.752 113.752 109.457 4.295 RESID 101 (T): HA 4.008 4.008 4.052 -0.044 RESID 101 (T): CA 65.857 65.857 65.134 0.723 RESID 101 (T): CB 67.689 67.689 68.612 -0.923 RESID 101 (T): H 8.543 8.543 8.333 0.210 RESID 102 (K): N 120.641 120.641 120.562 0.079 RESID 102 (K): HA 4.142 4.142 4.832 -0.690 RESID 102 (K): CA 59.086 59.086 56.670 2.416 RESID 102 (K): CB 32.179 32.179 32.323 -0.144 RESID 102 (K): H 7.348 7.348 7.710 -0.362 RESID 103 (A): N 120.302 120.302 123.798 -3.496 RESID 103 (A): HA 3.665 3.665 3.887 -0.222 RESID 103 (A): CA 55.656 55.656 55.392 0.263 RESID 103 (A): CB 18.889 18.889 18.568 0.321 RESID 103 (A): H 8.344 8.344 8.493 -0.149 RESID 104 (M): N 116.430 116.430 114.924 1.506 RESID 104 (M): HA 3.939 3.939 4.560 -0.621 RESID 104 (M): CA 61.020 61.020 59.271 1.749 RESID 104 (M): CB 33.904 33.904 32.404 1.500 RESID 104 (M): H 8.375 8.375 8.322 0.053 RESID 105 (D): N 117.449 117.449 120.737 -3.288 RESID 105 (D): HA 4.510 4.510 4.489 0.021 RESID 105 (D): CA 57.113 57.113 57.758 -0.645 RESID 105 (D): CB 40.209 40.209 40.568 -0.359 RESID 105 (D): H 7.319 7.319 8.318 -0.999 RESID 106 (V): N 121.168 121.168 120.089 1.079 RESID 106 (V): HA 3.750 3.750 3.856 -0.106 RESID 106 (V): CA 65.980 65.980 65.558 0.422 RESID 106 (V): CB 30.761 30.761 31.791 -1.030 RESID 106 (V): H 7.825 7.825 7.545 0.280 RESID 107 (Y): N 120.714 120.714 119.598 1.116 RESID 107 (Y): HA 4.271 4.271 4.224 0.047 RESID 107 (Y): CA 62.453 62.453 61.478 0.975 RESID 107 (Y): CB 38.154 38.154 37.586 0.568 RESID 107 (Y): H 9.215 9.215 8.543 0.672 RESID 108 (Q): N 117.293 117.293 118.914 -1.621 RESID 108 (Q): HA 3.833 3.833 3.915 -0.082 RESID 108 (Q): CA 58.702 58.702 58.966 -0.264 RESID 108 (Q): CB 28.245 28.245 28.309 -0.064 RESID 108 (Q): H 8.605 8.605 7.998 0.607 RESID 109 (K): N 120.342 120.342 118.392 1.950 RESID 109 (K): HA 4.002 4.002 4.048 -0.046 RESID 109 (K): CA 58.537 58.537 58.242 0.295 RESID 109 (K): CB 31.022 31.022 32.038 -1.016 RESID 109 (K): H 7.571 7.571 8.153 -0.582 RESID 110 (A): N 119.851 119.851 122.323 -2.472 RESID 110 (A): HA 3.779 3.779 3.967 -0.188 RESID 110 (A): CA 55.052 55.052 54.959 0.093 RESID 110 (A): CB 17.688 17.688 18.208 -0.520 RESID 110 (A): H 7.693 7.693 7.919 -0.226 RESID 111 (L): N 117.859 117.859 117.274 0.585 RESID 111 (L): HA 4.077 4.077 4.171 -0.094 RESID 111 (L): CA 56.211 56.211 57.300 -1.089 RESID 111 (L): CB 41.809 41.809 41.790 0.019 RESID 111 (L): H 7.811 7.811 7.980 -0.169 RESID 112 (D): N 118.421 118.421 118.336 0.085 RESID 112 (D): HA 4.251 4.251 4.419 -0.168 RESID 112 (D): CA 55.762 55.762 56.491 -0.729 RESID 112 (D): CB 39.195 39.195 41.324 -2.129 RESID 112 (D): H 8.099 8.099 7.876 0.223 RESID 113 (L): N 120.299 120.299 118.907 1.392 RESID 113 (L): HA 4.157 4.157 4.131 0.026 RESID 113 (L): CA 56.534 56.534 56.305 0.229 RESID 113 (L): CB 42.479 42.479 42.599 -0.120 RESID 113 (L): H 7.319 7.319 7.407 -0.088 RESID 114 (D): N 118.196 118.196 114.763 3.433 RESID 114 (D): HA 4.638 4.638 4.758 -0.120 RESID 114 (D): CA 53.188 53.188 53.771 -0.583 RESID 114 (D): CB 41.267 41.267 43.744 -2.477 RESID 114 (D): H 8.190 8.190 7.579 0.611 RESID 115 (S): N 121.421 121.421 119.574 1.847 RESID 115 (S): HA 4.272 4.272 4.182 0.090 RESID 115 (S): CA 60.133 60.133 60.767 -0.634 RESID 115 (S): CB 62.791 62.791 63.383 -0.592 RESID 115 (S): H 8.775 8.775 8.694 0.081 RESID 116 (S): N 116.860 116.860 117.490 -0.630 RESID 116 (S): HA 4.481 4.481 4.218 0.263 RESID 116 (S): CA 57.961 57.961 60.650 -2.689 RESID 116 (S): CB 63.960 63.960 62.564 1.396 RESID 116 (S): H 8.404 8.404 8.357 0.047 RESID 117 (C): N 121.814 121.814 121.711 0.103 RESID 117 (C): HA 4.311 4.311 4.489 -0.178 RESID 117 (C): CA 58.972 58.972 58.416 0.556 RESID 117 (C): CB 25.866 25.866 26.198 -0.332 RESID 117 (C): H 7.401 7.401 7.756 -0.355 RESID 118 (K): N 105.939 105.939 120.788 -14.849 RESID 118 (K): HA 3.972 3.972 3.865 0.107 RESID 118 (K): CA 58.867 58.867 59.059 -0.191 RESID 118 (K): CB 32.356 32.356 31.464 0.892 RESID 118 (K): H 8.647 8.647 8.064 0.583 RESID 119 (E): N 117.724 117.724 118.665 -0.941 RESID 119 (E): HA 4.131 4.131 4.175 -0.044 RESID 119 (E): CA 59.000 59.000 59.033 -0.033 RESID 119 (E): CB 29.472 29.472 28.841 0.631 RESID 119 (E): H 8.998 8.998 8.325 0.673 RESID 120 (A): N 120.855 120.855 120.649 0.206 RESID 120 (A): HA 4.368 4.368 4.344 0.024 RESID 120 (A): CA 53.306 53.306 53.844 -0.538 RESID 120 (A): CB 18.113 18.113 18.608 -0.495 RESID 120 (A): H 7.494 7.494 8.307 -0.813 RESID 121 (A): N 123.265 123.265 122.491 0.774 RESID 121 (A): HA 3.995 3.995 4.125 -0.130 RESID 121 (A): CA 54.792 54.792 54.969 -0.177 RESID 121 (A): CB 17.804 17.804 18.541 -0.737 RESID 121 (A): H 7.914 7.914 7.726 0.188 RESID 122 (D): N 118.732 118.732 118.774 -0.042 RESID 122 (D): HA 4.271 4.271 4.247 0.024 RESID 122 (D): CA 56.242 56.242 58.310 -2.068 RESID 122 (D): CB 39.115 39.115 40.663 -1.548 RESID 122 (D): H 8.964 8.964 8.148 0.816 RESID 123 (G): N 108.568 108.568 106.973 1.595 RESID 123 (G): CA 46.614 46.614 46.498 0.116 RESID 123 (G): H 7.572 7.572 7.926 -0.354 RESID 124 (Y): N 122.944 122.944 123.074 -0.130 RESID 124 (Y): HA 3.614 3.614 3.687 -0.073 RESID 124 (Y): CA 63.184 63.184 60.308 2.876 RESID 124 (Y): CB 37.897 37.897 38.229 -0.332 RESID 124 (Y): H 8.162 8.162 7.453 0.709 RESID 125 (Q): N 115.988 115.988 117.814 -1.826 RESID 125 (Q): HA 3.875 3.875 3.605 0.270 RESID 125 (Q): CA 58.620 58.620 58.956 -0.336 RESID 125 (Q): CB 28.137 28.137 28.042 0.095 RESID 125 (Q): H 7.510 7.510 8.119 -0.609 RESID 126 (R): N 118.626 118.626 117.405 1.221 RESID 126 (R): HA 3.933 3.933 4.051 -0.118 RESID 126 (R): CA 59.817 59.817 58.286 1.531 RESID 126 (R): CB 31.092 31.092 29.689 1.403 RESID 126 (R): H 8.139 8.139 7.656 0.483 RESID 127 (C): N 116.985 116.985 118.753 -1.768 RESID 127 (C): HA 3.889 3.889 4.017 -0.128 RESID 127 (C): CA 63.963 63.963 62.424 1.539 RESID 127 (C): CB 27.766 27.766 28.672 -0.906 RESID 127 (C): H 8.097 8.097 7.551 0.546 RESID 128 (M): N 120.493 120.493 118.867 1.626 RESID 128 (M): HA 3.989 3.989 3.765 0.224 RESID 128 (M): CA 58.420 58.420 58.545 -0.125 RESID 128 (M): CB 31.539 31.539 31.849 -0.311 RESID 128 (M): H 8.163 8.163 7.885 0.278 RESID 129 (M): N 115.583 115.583 117.292 -1.709 RESID 129 (M): HA 4.211 4.211 4.307 -0.096 RESID 129 (M): CA 56.677 56.677 57.651 -0.974 RESID 129 (M): CB 31.951 31.951 32.230 -0.279 RESID 129 (M): H 7.723 7.723 7.410 0.313 RESID 130 (A): N 121.061 121.061 120.812 0.249 RESID 130 (A): HA 3.908 3.908 4.117 -0.209 RESID 130 (A): CA 53.080 53.080 53.828 -0.748 RESID 130 (A): CB 16.504 16.504 18.200 -1.696 RESID 130 (A): H 7.458 7.458 7.551 -0.093 RESID 131 (Q): N 114.560 114.560 115.521 -0.961 RESID 131 (Q): HA 4.006 4.006 4.285 -0.279 RESID 131 (Q): CA 56.803 56.803 57.409 -0.606 RESID 131 (Q): CB 29.105 29.105 29.453 -0.348 RESID 131 (Q): H 7.214 7.214 7.174 0.040 RESID 132 (Y): N 117.856 117.856 118.580 -0.724 RESID 132 (Y): HA 4.642 4.642 4.661 -0.019 RESID 132 (Y): CA 57.558 57.558 55.379 2.179 RESID 132 (Y): CB 38.312 38.312 36.974 1.338 RESID 132 (Y): H 7.545 7.545 7.341 0.204 N HA C CA CB H RESID 3 (H): -5.579 0.267 ----- ----- -1.071 0.037 RESID 4 (H): -5.360 0.042 ----- -1.767 -1.381 0.332 RESID 5 (H): -3.033 -0.268 ----- 0.665 -1.410 0.167 RESID 6 (H): 1.515 0.372 ----- -3.346 0.168 0.273 RESID 7 (H): 1.520 0.231 ----- -2.050 -1.345 0.773 RESID 8 (H): 0.302 0.137 ----- 0.383 -1.031 1.136 RESID 9 (S): -5.108 0.137 ----- -1.589 0.104 -0.121 RESID 10 (H): -6.092 0.080 ----- ----- ----- 0.308 RESID 11 (M): 2.676 0.137 ----- -2.185 0.372 0.144 RESID 12 (N): 2.978 -0.151 ----- -0.180 -1.125 0.949 RESID 13 (P): ----- -0.257 ----- -1.153 -0.806 ----- RESID 14 (D): 5.397 -0.139 ----- 0.039 -1.881 0.325 RESID 15 (L): -2.930 0.047 ----- -1.408 -0.634 -0.604 RESID 16 (A): 1.346 0.022 ----- -1.014 -0.685 0.296 RESID 17 (L): 3.462 -0.250 ----- -0.980 -0.595 0.179 RESID 18 (M): -0.157 -0.034 ----- -0.668 0.630 0.260 RESID 19 (V): 0.063 0.078 ----- -1.584 0.164 0.216 RESID 20 (K): 5.058 -0.202 ----- -1.152 0.206 0.411 RESID 21 (N): -0.656 0.047 ----- -1.856 -0.589 0.546 RESID 22 (K): 2.400 -0.321 ----- -0.430 -0.127 0.851 RESID 23 (G): -1.255 ----- ----- 0.808 ----- 0.414 RESID 24 (N): -1.029 -0.076 ----- -1.105 -1.206 0.098 RESID 25 (E): -0.031 -0.060 ----- -0.577 -0.498 0.339 RESID 26 (C): -1.931 -0.001 ----- -0.248 -0.360 0.120 RESID 27 (F): 1.336 -0.561 ----- 0.231 0.942 0.803 RESID 28 (Q): 0.079 -0.049 ----- 0.198 -0.183 0.633 RESID 29 (K): -1.741 -0.024 ----- 0.574 0.405 -0.069 RESID 30 (G): -0.360 ----- ----- -0.427 ----- -0.200 RESID 31 (D): -1.181 -0.303 ----- -1.317 -2.226 0.205 RESID 32 (Y): -5.674 -0.858 ----- 0.823 ----- -1.327 RESID 33 (P): ----- 0.009 ----- 0.680 -0.117 ----- RESID 34 (Q): -2.567 -0.010 ----- -0.296 0.420 -0.991 RESID 35 (A): -0.222 0.048 ----- 0.830 0.299 0.790 RESID 36 (M): -0.063 -0.099 ----- 0.563 -1.731 0.887 RESID 37 (K): 2.386 -0.012 ----- -0.500 0.127 -0.209 RESID 38 (H): -0.172 0.119 ----- -1.227 -1.707 0.186 RESID 39 (Y): -0.309 0.139 ----- 1.120 -0.523 1.347 RESID 40 (T): 1.125 -0.128 ----- 0.889 0.104 0.248 RESID 41 (E): 1.914 -0.213 ----- -0.005 -0.245 -0.179 RESID 42 (A): -0.605 -0.181 ----- 0.491 -0.110 0.501 RESID 43 (I): 4.696 -0.500 ----- 1.456 0.618 0.720 RESID 44 (K): -0.184 -0.193 ----- 0.891 -0.117 0.153 RESID 45 (R): -3.106 -0.118 ----- -0.114 -0.710 -0.489 RESID 46 (N): -0.494 -0.103 ----- -0.058 -0.922 -0.389 RESID 47 (P): ----- -0.057 ----- -0.048 -0.175 ----- RESID 48 (K): 0.510 0.292 ----- -1.920 -0.888 -0.005 RESID 49 (D): -2.708 0.159 ----- -1.726 -0.376 -0.360 RESID 50 (A): 0.048 0.202 ----- 0.462 1.690 0.629 RESID 51 (K): -2.987 -0.448 ----- 0.896 0.085 0.209 RESID 52 (L): -3.423 -0.125 ----- -0.471 1.369 -0.357 RESID 53 (Y): -2.013 -0.326 ----- -0.333 0.329 -0.666 RESID 54 (S): -1.447 -0.145 ----- -0.925 -0.825 -0.988 RESID 55 (N): -1.146 -0.251 ----- 0.443 -2.072 -0.030 RESID 56 (R): 2.115 0.341 ----- 2.404 -0.967 0.817 RESID 57 (A): 1.945 0.127 ----- 1.018 1.514 0.426 RESID 58 (A): -0.962 0.015 ----- 0.482 -0.102 -0.128 RESID 59 (C): -0.340 -0.122 ----- -0.144 0.403 0.022 RESID 60 (Y): -0.798 0.047 ----- 1.604 1.095 0.662 RESID 61 (T): 5.450 1.250 ----- 2.138 -0.222 0.372 RESID 62 (K): 0.704 -0.323 ----- -0.827 -1.215 -0.278 RESID 63 (L): -0.810 -0.149 ----- -0.774 -0.637 -0.150 RESID 64 (L): -1.472 -1.277 ----- -1.576 -1.895 -0.279 RESID 65 (E): 0.209 -0.029 ----- -1.870 -0.987 -0.072 RESID 66 (F): -2.111 -0.132 ----- -0.733 -0.406 -1.144 RESID 67 (Q): -1.071 -0.035 ----- -0.164 -1.052 0.053 RESID 68 (L): 1.025 -0.267 ----- 0.624 -2.964 -0.415 RESID 69 (A): -0.458 -0.081 ----- 0.896 0.160 0.341 RESID 70 (L): -0.517 -0.088 ----- 0.799 -0.943 0.256 RESID 71 (K): 2.103 0.031 ----- -0.029 ----- 0.179 RESID 72 (D): 1.413 0.001 ----- -0.363 -1.199 -0.944 RESID 73 (C): 0.250 -0.418 ----- 3.140 -1.405 0.790 RESID 74 (E): -1.894 -0.128 ----- -0.962 -1.227 0.091 RESID 75 (E): 3.281 -0.355 ----- 0.055 -3.279 -0.353 RESID 76 (C): -1.356 0.193 ----- 1.835 -0.383 0.253 RESID 77 (I): -0.191 -0.788 ----- 0.748 0.757 0.179 RESID 78 (Q): -0.715 -0.223 ----- 0.612 -0.630 -0.053 RESID 79 (L): -0.880 -0.087 ----- 0.039 1.041 0.688 RESID 80 (E): 0.268 0.082 ----- 0.389 -0.199 0.533 RESID 81 (P): ----- 0.105 ----- 0.628 -0.638 ----- RESID 82 (T): -4.158 0.271 ----- 0.493 -0.248 0.157 RESID 83 (F): -0.736 0.479 ----- -0.624 -1.321 0.539 RESID 84 (I): 3.066 0.471 ----- -1.190 0.519 0.510 RESID 85 (K): -2.962 0.404 ----- -2.507 0.282 -1.718 RESID 86 (G): -3.650 ----- ----- 0.910 ----- -0.526 RESID 87 (Y): -5.581 -0.420 ----- -0.377 -0.034 -0.727 RESID 88 (T): -3.175 0.217 ----- 0.424 -2.031 -0.110 RESID 89 (R): 0.501 -0.251 ----- 1.163 -0.260 0.788 RESID 90 (K): 3.403 -0.124 ----- 1.011 ----- -0.443 RESID 91 (A): 1.433 -0.332 ----- 0.286 -2.125 0.603 RESID 92 (A): -3.099 -0.216 ----- 0.247 -0.628 0.295 RESID 93 (A): 1.220 -0.348 ----- 0.437 -1.899 -0.053 RESID 94 (L): -0.864 0.298 ----- -0.062 0.233 -0.349 RESID 95 (E): 2.689 -0.708 ----- 0.061 -0.526 0.727 RESID 96 (A): 5.215 -0.124 ----- 0.959 -1.092 0.404 RESID 97 (M): -1.342 -0.698 ----- 2.197 1.507 -0.299 RESID 98 (K): -1.536 -0.315 ----- -0.422 -0.958 0.078 RESID 99 (D): 0.445 0.131 ----- -2.522 -1.323 -0.086 RESID 100 (Y): -1.340 -0.256 ----- 1.740 0.482 -0.143 RESID 101 (T): 4.295 -0.044 ----- 0.723 -0.923 0.210 RESID 102 (K): 0.079 -0.690 ----- 2.416 -0.144 -0.362 RESID 103 (A): -3.496 -0.222 ----- 0.263 0.321 -0.149 RESID 104 (M): 1.506 -0.621 ----- 1.749 1.500 0.053 RESID 105 (D): -3.288 0.021 ----- -0.645 -0.359 -0.999 RESID 106 (V): 1.079 -0.106 ----- 0.422 -1.030 0.280 RESID 107 (Y): 1.116 0.047 ----- 0.975 0.568 0.672 RESID 108 (Q): -1.621 -0.082 ----- -0.264 -0.064 0.607 RESID 109 (K): 1.950 -0.046 ----- 0.295 -1.016 -0.582 RESID 110 (A): -2.472 -0.188 ----- 0.093 -0.520 -0.226 RESID 111 (L): 0.585 -0.094 ----- -1.089 0.019 -0.169 RESID 112 (D): 0.085 -0.168 ----- -0.729 -2.129 0.223 RESID 113 (L): 1.392 0.026 ----- 0.229 -0.120 -0.088 RESID 114 (D): 3.433 -0.120 ----- -0.583 -2.477 0.611 RESID 115 (S): 1.847 0.090 ----- -0.634 -0.592 0.081 RESID 116 (S): -0.630 0.263 ----- -2.689 1.396 0.047 RESID 117 (C): 0.103 -0.178 ----- 0.556 -0.332 -0.355 RESID 118 (K): -14.849 0.107 ----- -0.191 0.892 0.583 RESID 119 (E): -0.941 -0.044 ----- -0.033 0.631 0.673 RESID 120 (A): 0.206 0.024 ----- -0.538 -0.495 -0.813 RESID 121 (A): 0.774 -0.130 ----- -0.177 -0.737 0.188 RESID 122 (D): -0.042 0.024 ----- -2.068 -1.548 0.816 RESID 123 (G): 1.595 ----- ----- 0.116 ----- -0.354 RESID 124 (Y): -0.130 -0.073 ----- 2.876 -0.332 0.709 RESID 125 (Q): -1.826 0.270 ----- -0.336 0.095 -0.609 RESID 126 (R): 1.221 -0.118 ----- 1.531 1.403 0.483 RESID 127 (C): -1.768 -0.128 ----- 1.539 -0.906 0.546 RESID 128 (M): 1.626 0.224 ----- -0.125 -0.311 0.278 RESID 129 (M): -1.709 -0.096 ----- -0.974 -0.279 0.313 RESID 130 (A): 0.249 -0.209 ----- -0.748 -1.696 -0.093 RESID 131 (Q): -0.961 -0.279 ----- -0.606 -0.348 0.040 RESID 132 (Y): -0.724 -0.019 ----- 2.179 1.338 0.204 DATA CS_STAT_INFO N RMS: 2.699 ppm Count: 127 Average Difference: 0.352 +/- 2.686 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 136 Average Difference: 0.101 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 129 Average Difference: 0.033 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 122 Average Difference: 0.431 +/- 0.967 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 127 Average Difference: -0.102 +/- 0.519 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 111.250 -1.264 RESID 2 (G): CA 44.810 44.810 44.776 0.034 RESID 2 (G): H 8.520 8.520 8.596 -0.076 RESID 3 (H): N 117.442 117.442 122.081 -4.639 RESID 3 (H): HA 4.620 4.620 4.534 0.086 RESID 3 (H): CB 28.428 28.428 29.265 -0.837 RESID 3 (H): H 8.406 8.406 8.056 0.350 RESID 4 (H): N 118.932 118.932 125.464 -6.532 RESID 4 (H): HA 4.628 4.628 4.337 0.291 RESID 4 (H): CA 54.907 54.907 57.579 -2.672 RESID 4 (H): CB 28.198 28.198 30.466 -2.268 RESID 4 (H): H 8.552 8.552 8.482 0.070 RESID 5 (H): N 119.580 119.580 115.498 4.082 RESID 5 (H): HA 4.648 4.648 4.412 0.236 RESID 5 (H): CA 55.133 55.133 56.059 -0.926 RESID 5 (H): CB 28.761 28.761 30.869 -2.108 RESID 5 (H): H 8.615 8.615 7.843 0.772 RESID 6 (H): N 121.369 121.369 127.457 -6.088 RESID 6 (H): HA 4.648 4.648 4.435 0.213 RESID 6 (H): CA 54.949 54.949 56.654 -1.705 RESID 6 (H): CB 29.100 29.100 28.362 0.738 RESID 6 (H): H 8.732 8.732 8.338 0.394 RESID 7 (H): N 120.276 120.276 127.133 -6.857 RESID 7 (H): HA 4.642 4.642 4.454 0.188 RESID 7 (H): CA 55.147 55.147 55.157 -0.010 RESID 7 (H): CB 28.825 28.825 30.216 -1.391 RESID 7 (H): H 8.708 8.708 8.103 0.605 RESID 8 (H): N 120.007 120.007 127.354 -7.347 RESID 8 (H): HA 4.696 4.696 4.248 0.448 RESID 8 (H): CA 54.861 54.861 56.362 -1.501 RESID 8 (H): CB 28.696 28.696 30.066 -1.370 RESID 8 (H): H 8.708 8.708 8.408 0.300 RESID 9 (S): N 117.977 117.977 122.011 -4.034 RESID 9 (S): HA 4.404 4.404 4.086 0.318 RESID 9 (S): CA 57.718 57.718 57.233 0.485 RESID 9 (S): CB 63.246 63.246 64.999 -1.753 RESID 9 (S): H 8.535 8.535 7.949 0.586 RESID 10 (H): N 120.441 120.441 117.188 3.253 RESID 10 (H): HA 4.695 4.695 4.358 0.337 RESID 10 (H): H 8.744 8.744 8.083 0.661 RESID 11 (M): N 122.004 122.004 117.364 4.640 RESID 11 (M): HA 4.427 4.427 4.276 0.151 RESID 11 (M): CA 54.665 54.665 57.167 -2.502 RESID 11 (M): CB 32.913 32.913 32.651 0.262 RESID 11 (M): H 8.443 8.443 8.363 0.080 RESID 12 (N): N 121.852 121.852 118.245 3.607 RESID 12 (N): HA 4.937 4.937 4.857 0.080 RESID 12 (N): CA 51.380 51.380 51.777 -0.397 RESID 12 (N): CB 38.313 38.313 38.406 -0.093 RESID 12 (N): H 8.631 8.631 8.115 0.516 RESID 13 (P): HA 4.360 4.360 4.193 0.167 RESID 13 (P): CA 63.149 63.149 64.858 -1.709 RESID 13 (P): CB 31.752 31.752 32.218 -0.466 RESID 14 (D): N 119.643 119.643 114.741 4.902 RESID 14 (D): HA 4.543 4.543 4.575 -0.032 RESID 14 (D): CA 54.028 54.028 53.701 0.327 RESID 14 (D): CB 39.762 39.762 41.408 -1.646 RESID 14 (D): H 8.344 8.344 7.686 0.658 RESID 15 (L): N 123.333 123.333 126.144 -2.811 RESID 15 (L): HA 4.149 4.149 4.089 0.060 RESID 15 (L): CA 56.443 56.443 57.719 -1.276 RESID 15 (L): CB 41.376 41.376 41.811 -0.435 RESID 15 (L): H 8.119 8.119 8.737 -0.618 RESID 16 (A): N 121.879 121.879 120.655 1.224 RESID 16 (A): HA 4.114 4.114 4.052 0.062 RESID 16 (A): CA 53.370 53.370 54.430 -1.060 RESID 16 (A): CB 18.048 18.048 18.682 -0.634 RESID 16 (A): H 8.212 8.212 7.975 0.237 RESID 17 (L): N 118.990 118.990 115.952 3.038 RESID 17 (L): HA 4.139 4.139 4.248 -0.109 RESID 17 (L): CA 56.109 56.109 57.492 -1.383 RESID 17 (L): CB 41.376 41.376 41.793 -0.417 RESID 17 (L): H 7.719 7.719 7.541 0.178 RESID 18 (M): N 118.534 118.534 118.354 0.180 RESID 18 (M): HA 4.274 4.274 4.315 -0.041 RESID 18 (M): CA 56.497 56.497 57.118 -0.621 RESID 18 (M): CB 31.787 31.787 31.273 0.514 RESID 18 (M): H 7.996 7.996 7.656 0.340 RESID 19 (V): N 119.243 119.243 118.999 0.244 RESID 19 (V): HA 3.833 3.833 3.800 0.033 RESID 19 (V): CA 63.734 63.734 65.047 -1.313 RESID 19 (V): CB 31.656 31.656 31.491 0.166 RESID 19 (V): H 7.915 7.915 7.571 0.344 RESID 20 (K): N 123.321 123.321 118.332 4.989 RESID 20 (K): HA 3.977 3.977 4.186 -0.209 RESID 20 (K): CA 58.343 58.343 59.190 -0.847 RESID 20 (K): CB 31.996 31.996 31.840 0.156 RESID 20 (K): H 8.139 8.139 7.624 0.515 RESID 21 (N): N 118.732 118.732 119.691 -0.959 RESID 21 (N): HA 4.578 4.578 4.458 0.120 RESID 21 (N): CA 54.240 54.240 56.166 -1.926 RESID 21 (N): CB 37.739 37.739 38.133 -0.394 RESID 21 (N): H 8.349 8.349 7.834 0.515 RESID 22 (K): N 121.941 121.941 119.727 2.214 RESID 22 (K): HA 4.024 4.024 4.309 -0.285 RESID 22 (K): CA 58.310 58.310 58.616 -0.306 RESID 22 (K): CB 31.519 31.519 31.431 0.088 RESID 22 (K): H 8.185 8.185 7.335 0.850 RESID 23 (G): N 107.792 107.792 108.036 -0.244 RESID 23 (G): CA 47.766 47.766 46.745 1.021 RESID 23 (G): H 8.336 8.336 7.700 0.636 RESID 24 (N): N 120.049 120.049 120.796 -0.747 RESID 24 (N): HA 4.584 4.584 4.506 0.078 RESID 24 (N): CA 55.201 55.201 56.156 -0.955 RESID 24 (N): CB 37.570 37.570 38.783 -1.213 RESID 24 (N): H 8.337 8.337 8.111 0.226 RESID 25 (E): N 121.510 121.510 121.227 0.283 RESID 25 (E): HA 4.047 4.047 4.103 -0.056 RESID 25 (E): CA 58.976 58.976 59.306 -0.329 RESID 25 (E): CB 29.103 29.103 29.392 -0.288 RESID 25 (E): H 8.366 8.366 7.971 0.395 RESID 26 (C): N 116.512 116.512 118.112 -1.600 RESID 26 (C): HA 4.102 4.102 4.086 0.016 RESID 26 (C): CA 63.004 63.004 62.903 0.101 RESID 26 (C): CB 26.256 26.256 26.110 0.146 RESID 26 (C): H 8.092 8.092 7.961 0.131 RESID 27 (F): N 122.066 122.066 120.952 1.114 RESID 27 (F): HA 3.752 3.752 4.334 -0.582 RESID 27 (F): CA 61.480 61.480 61.159 0.321 RESID 27 (F): CB 39.902 39.902 38.826 1.076 RESID 27 (F): H 8.756 8.756 7.615 1.141 RESID 28 (Q): N 119.430 119.430 118.674 0.756 RESID 28 (Q): HA 4.016 4.016 4.036 -0.020 RESID 28 (Q): CA 58.125 58.125 58.012 0.113 RESID 28 (Q): CB 28.210 28.210 28.182 0.028 RESID 28 (Q): H 8.574 8.574 7.954 0.620 RESID 29 (K): N 116.011 116.011 116.981 -0.970 RESID 29 (K): HA 4.244 4.244 4.236 0.008 RESID 29 (K): CA 56.098 56.098 55.970 0.128 RESID 29 (K): CB 32.536 32.536 32.714 -0.178 RESID 29 (K): H 7.410 7.410 7.593 -0.183 RESID 30 (G): N 107.636 107.636 106.884 0.752 RESID 30 (G): CA 44.583 44.583 44.716 -0.133 RESID 30 (G): H 7.566 7.566 7.702 -0.136 RESID 31 (D): N 120.587 120.587 123.528 -2.941 RESID 31 (D): HA 4.668 4.668 4.824 -0.156 RESID 31 (D): CA 51.041 51.041 54.107 -3.066 RESID 31 (D): CB 38.718 38.718 39.727 -1.009 RESID 31 (D): H 7.826 7.826 7.868 -0.042 RESID 32 (Y): N 120.190 120.190 124.192 -4.002 RESID 32 (Y): HA 3.772 3.772 4.504 -0.732 RESID 32 (Y): CA 62.254 62.254 62.221 0.033 RESID 32 (Y): H 7.313 7.313 8.152 -0.839 RESID 33 (P): HA 4.220 4.220 4.354 -0.134 RESID 33 (P): CA 66.355 66.355 65.351 1.004 RESID 33 (P): CB 31.287 31.287 31.259 0.028 RESID 34 (Q): N 115.797 115.797 117.330 -1.533 RESID 34 (Q): HA 3.925 3.925 3.983 -0.058 RESID 34 (Q): CA 58.164 58.164 58.600 -0.436 RESID 34 (Q): CB 28.378 28.378 27.417 0.961 RESID 34 (Q): H 7.278 7.278 8.778 -1.500 RESID 35 (A): N 121.852 121.852 122.670 -0.818 RESID 35 (A): HA 4.072 4.072 3.981 0.091 RESID 35 (A): CA 55.597 55.597 54.958 0.639 RESID 35 (A): CB 18.545 18.545 18.323 0.222 RESID 35 (A): H 8.376 8.376 7.720 0.656 RESID 36 (M): N 116.867 116.867 116.025 0.842 RESID 36 (M): HA 3.887 3.887 4.164 -0.277 RESID 36 (M): CA 59.400 59.400 58.895 0.505 RESID 36 (M): CB 30.626 30.626 32.476 -1.850 RESID 36 (M): H 8.538 8.538 7.742 0.796 RESID 37 (K): N 122.037 122.037 117.849 4.188 RESID 37 (K): HA 3.912 3.912 4.000 -0.088 RESID 37 (K): CA 59.225 59.225 59.007 0.218 RESID 37 (K): CB 32.196 32.196 32.062 0.134 RESID 37 (K): H 7.599 7.599 7.249 0.350 RESID 38 (H): N 117.718 117.718 117.775 -0.057 RESID 38 (H): HA 4.635 4.635 4.666 -0.031 RESID 38 (H): CA 58.000 58.000 57.470 0.530 RESID 38 (H): CB 28.000 28.000 29.483 -1.483 RESID 38 (H): H 7.908 7.908 7.791 0.117 RESID 39 (Y): N 118.987 118.987 119.049 -0.062 RESID 39 (Y): HA 4.465 4.465 4.472 -0.007 RESID 39 (Y): CA 60.253 60.253 59.936 0.317 RESID 39 (Y): CB 36.791 36.791 37.366 -0.575 RESID 39 (Y): H 9.156 9.156 8.035 1.121 RESID 40 (T): N 117.147 117.147 117.232 -0.085 RESID 40 (T): HA 3.872 3.872 3.871 0.001 RESID 40 (T): CA 67.449 67.449 67.205 0.244 RESID 40 (T): CB 68.728 68.728 68.612 0.116 RESID 40 (T): H 8.476 8.476 7.799 0.677 RESID 41 (E): N 122.067 122.067 120.520 1.547 RESID 41 (E): HA 3.979 3.979 4.049 -0.070 RESID 41 (E): CA 58.745 58.745 58.968 -0.223 RESID 41 (E): CB 28.723 28.723 29.070 -0.347 RESID 41 (E): H 7.762 7.762 7.864 -0.102 RESID 42 (A): N 122.040 122.040 121.397 0.643 RESID 42 (A): HA 3.969 3.969 4.147 -0.178 RESID 42 (A): CA 55.169 55.169 54.543 0.626 RESID 42 (A): CB 18.370 18.370 18.921 -0.551 RESID 42 (A): H 8.191 8.191 7.324 0.867 RESID 43 (I): N 122.662 122.662 118.103 4.559 RESID 43 (I): HA 3.316 3.316 3.956 -0.640 RESID 43 (I): CA 64.598 64.598 63.959 0.639 RESID 43 (I): CB 38.487 38.487 37.729 0.758 RESID 43 (I): H 8.427 8.427 7.763 0.664 RESID 44 (K): N 117.349 117.349 117.353 -0.004 RESID 44 (K): HA 3.941 3.941 4.061 -0.120 RESID 44 (K): CA 58.701 58.701 57.977 0.724 RESID 44 (K): CB 31.991 31.991 31.999 -0.008 RESID 44 (K): H 7.473 7.473 7.800 -0.327 RESID 45 (R): N 114.723 114.723 116.512 -1.789 RESID 45 (R): HA 4.173 4.173 4.345 -0.172 RESID 45 (R): CA 57.406 57.406 57.022 0.384 RESID 45 (R): CB 30.337 30.337 31.252 -0.915 RESID 45 (R): H 7.150 7.150 7.652 -0.502 RESID 46 (N): N 115.919 115.919 117.018 -1.099 RESID 46 (N): HA 5.073 5.073 5.199 -0.126 RESID 46 (N): CA 51.157 51.157 51.195 -0.038 RESID 46 (N): CB 38.631 38.631 39.531 -0.900 RESID 46 (N): H 7.885 7.885 8.129 -0.244 RESID 47 (P): HA 4.732 4.732 4.657 0.075 RESID 47 (P): CA 64.205 64.205 64.210 -0.005 RESID 47 (P): CB 31.954 31.954 32.321 -0.367 RESID 48 (K): N 118.494 118.494 117.976 0.518 RESID 48 (K): HA 4.635 4.635 4.357 0.278 RESID 48 (K): CA 55.000 55.000 56.125 -1.125 RESID 48 (K): CB 31.427 31.427 31.941 -0.514 RESID 48 (K): H 8.154 8.154 8.384 -0.230 RESID 49 (D): N 119.387 119.387 120.388 -1.001 RESID 49 (D): HA 4.690 4.690 4.686 0.004 RESID 49 (D): CA 52.878 52.878 53.373 -0.495 RESID 49 (D): CB 40.026 40.026 40.906 -0.880 RESID 49 (D): H 7.317 7.317 7.563 -0.246 RESID 50 (A): N 128.206 128.206 129.027 -0.821 RESID 50 (A): HA 4.041 4.041 4.143 -0.102 RESID 50 (A): CA 55.564 55.564 55.408 0.156 RESID 50 (A): CB 20.090 20.090 18.914 1.176 RESID 50 (A): H 8.466 8.466 7.913 0.553 RESID 51 (K): N 113.628 113.628 116.548 -2.920 RESID 51 (K): HA 3.877 3.877 3.839 0.038 RESID 51 (K): CA 59.314 59.314 58.255 1.059 RESID 51 (K): CB 31.320 31.320 30.737 0.583 RESID 51 (K): H 7.985 7.985 8.141 -0.156 RESID 52 (L): N 117.207 117.207 120.330 -3.123 RESID 52 (L): HA 3.672 3.672 3.802 -0.130 RESID 52 (L): CA 57.278 57.278 57.787 -0.509 RESID 52 (L): CB 42.092 42.092 40.945 1.147 RESID 52 (L): H 7.323 7.323 7.447 -0.124 RESID 53 (Y): N 116.167 116.167 117.690 -1.523 RESID 53 (Y): HA 3.878 3.878 4.027 -0.149 RESID 53 (Y): CA 61.573 61.573 61.499 0.074 RESID 53 (Y): CB 38.147 38.147 37.744 0.403 RESID 53 (Y): H 6.955 6.955 7.486 -0.531 RESID 54 (S): N 112.799 112.799 114.584 -1.785 RESID 54 (S): HA 3.976 3.976 4.368 -0.392 RESID 54 (S): CA 61.200 61.200 60.636 0.564 RESID 54 (S): CB 62.184 62.184 62.269 -0.085 RESID 54 (S): H 7.661 7.661 7.644 0.017 RESID 55 (N): N 119.126 119.126 120.581 -1.455 RESID 55 (N): HA 4.099 4.099 4.220 -0.121 RESID 55 (N): CA 55.241 55.241 55.572 -0.330 RESID 55 (N): CB 36.277 36.277 37.625 -1.348 RESID 55 (N): H 7.729 7.729 8.010 -0.281 RESID 56 (R): N 122.589 122.589 120.817 1.772 RESID 56 (R): HA 4.133 4.133 3.842 0.291 RESID 56 (R): CA 61.560 61.560 59.152 2.408 RESID 56 (R): CB 29.069 29.069 29.945 -0.876 RESID 56 (R): H 8.329 8.329 7.142 1.187 RESID 57 (A): N 122.569 122.569 120.834 1.735 RESID 57 (A): HA 4.260 4.260 4.218 0.042 RESID 57 (A): CA 56.075 56.075 54.838 1.237 RESID 57 (A): CB 19.889 19.889 18.383 1.506 RESID 57 (A): H 8.857 8.857 7.620 1.237 RESID 58 (A): N 120.015 120.015 120.737 -0.722 RESID 58 (A): HA 4.083 4.083 4.065 0.018 RESID 58 (A): CA 55.050 55.050 54.786 0.264 RESID 58 (A): CB 17.824 17.824 18.221 -0.397 RESID 58 (A): H 7.574 7.574 7.873 -0.299 RESID 59 (C): N 117.074 117.074 116.613 0.461 RESID 59 (C): HA 4.062 4.062 4.328 -0.266 RESID 59 (C): CA 63.245 63.245 62.465 0.780 RESID 59 (C): CB 26.827 26.827 26.641 0.186 RESID 59 (C): H 7.523 7.523 7.444 0.079 RESID 60 (Y): N 118.554 118.554 120.391 -1.837 RESID 60 (Y): HA 4.287 4.287 4.198 0.089 RESID 60 (Y): CA 60.904 60.904 59.586 1.318 RESID 60 (Y): CB 38.277 38.277 37.318 0.959 RESID 60 (Y): H 8.684 8.684 8.155 0.529 RESID 61 (T): N 116.951 116.951 112.081 4.870 RESID 61 (T): HA 4.264 4.264 2.882 1.382 RESID 61 (T): CA 67.645 67.645 65.827 1.818 RESID 61 (T): CB 67.784 67.784 68.340 -0.556 RESID 61 (T): H 8.572 8.572 7.878 0.694 RESID 62 (K): N 122.578 122.578 121.105 1.473 RESID 62 (K): HA 3.924 3.924 4.208 -0.284 RESID 62 (K): CA 57.206 57.206 58.218 -1.012 RESID 62 (K): CB 30.794 30.794 32.051 -1.257 RESID 62 (K): H 7.410 7.410 7.681 -0.271 RESID 63 (L): N 117.404 117.404 118.211 -0.807 RESID 63 (L): HA 4.216 4.216 4.407 -0.192 RESID 63 (L): CA 54.045 54.045 54.587 -0.542 RESID 63 (L): CB 41.643 41.643 42.258 -0.615 RESID 63 (L): H 7.397 7.397 7.450 -0.053 RESID 64 (L): N 113.668 113.668 115.414 -1.746 RESID 64 (L): HA 2.970 2.970 4.002 -1.032 RESID 64 (L): CA 54.818 54.818 56.288 -1.470 RESID 64 (L): CB 37.251 37.251 39.058 -1.807 RESID 64 (L): H 7.457 7.457 7.651 -0.194 RESID 65 (E): N 120.636 120.636 119.908 0.728 RESID 65 (E): HA 4.403 4.403 4.323 0.080 RESID 65 (E): CA 53.230 53.230 55.049 -1.819 RESID 65 (E): CB 27.090 27.090 27.014 0.076 RESID 65 (E): H 8.085 8.085 8.213 -0.128 RESID 66 (F): N 118.292 118.292 120.176 -1.884 RESID 66 (F): HA 4.026 4.026 4.134 -0.108 RESID 66 (F): CA 60.989 60.989 61.886 -0.897 RESID 66 (F): CB 38.283 38.283 38.669 -0.386 RESID 66 (F): H 6.812 6.812 7.780 -0.968 RESID 67 (Q): N 117.166 117.166 117.649 -0.483 RESID 67 (Q): HA 3.983 3.983 4.024 -0.041 RESID 67 (Q): CA 58.678 58.678 58.816 -0.138 RESID 67 (Q): CB 26.844 26.844 28.119 -1.275 RESID 67 (Q): H 8.589 8.589 8.632 -0.043 RESID 68 (L): N 119.871 119.871 118.945 0.926 RESID 68 (L): HA 3.766 3.766 4.017 -0.251 RESID 68 (L): CA 57.475 57.475 56.713 0.762 RESID 68 (L): CB 38.020 38.020 40.766 -2.746 RESID 68 (L): H 7.422 7.422 7.859 -0.437 RESID 69 (A): N 121.380 121.380 122.288 -0.908 RESID 69 (A): HA 4.133 4.133 4.175 -0.042 RESID 69 (A): CA 55.828 55.828 55.034 0.794 RESID 69 (A): CB 18.507 18.507 18.534 -0.027 RESID 69 (A): H 7.871 7.871 7.587 0.284 RESID 70 (L): N 118.569 118.569 119.246 -0.677 RESID 70 (L): HA 3.814 3.814 3.944 -0.130 RESID 70 (L): CA 58.579 58.579 57.837 0.742 RESID 70 (L): CB 40.926 40.926 41.730 -0.804 RESID 70 (L): H 8.519 8.519 8.171 0.348 RESID 71 (K): N 119.700 119.700 117.954 1.746 RESID 71 (K): HA 3.977 3.977 3.967 0.010 RESID 71 (K): CA 59.195 59.195 59.284 -0.089 RESID 71 (K): H 7.619 7.619 7.702 -0.083 RESID 72 (D): N 121.506 121.506 121.259 0.247 RESID 72 (D): HA 4.614 4.614 4.561 0.053 RESID 72 (D): CA 57.293 57.293 57.594 -0.301 RESID 72 (D): CB 39.982 39.982 41.012 -1.030 RESID 72 (D): H 7.460 7.460 8.145 -0.685 RESID 73 (C): N 118.302 118.302 118.972 -0.670 RESID 73 (C): HA 3.834 3.834 4.089 -0.255 RESID 73 (C): CA 64.687 64.687 62.901 1.786 RESID 73 (C): CB 26.546 26.546 27.868 -1.322 RESID 73 (C): H 8.366 8.366 7.669 0.697 RESID 74 (E): N 117.660 117.660 119.393 -1.733 RESID 74 (E): HA 3.901 3.901 4.103 -0.202 RESID 74 (E): CA 58.213 58.213 58.867 -0.654 RESID 74 (E): CB 28.016 28.016 29.306 -1.290 RESID 74 (E): H 8.244 8.244 8.246 -0.002 RESID 75 (E): N 119.807 119.807 118.679 1.128 RESID 75 (E): HA 3.893 3.893 4.185 -0.292 RESID 75 (E): CA 58.149 58.149 57.658 0.491 RESID 75 (E): CB 26.674 26.674 30.221 -3.547 RESID 75 (E): H 7.394 7.394 7.840 -0.446 RESID 76 (C): N 118.342 118.342 119.779 -1.437 RESID 76 (C): HA 3.841 3.841 4.108 -0.267 RESID 76 (C): CA 64.303 64.303 61.252 3.051 RESID 76 (C): CB 26.371 26.371 26.563 -0.192 RESID 76 (C): H 7.852 7.852 8.480 -0.628 RESID 77 (I): N 117.728 117.728 119.572 -1.844 RESID 77 (I): HA 3.480 3.480 3.961 -0.481 RESID 77 (I): CA 64.209 64.209 64.031 0.178 RESID 77 (I): CB 38.549 38.549 37.789 0.760 RESID 77 (I): H 7.897 7.897 7.925 -0.028 RESID 78 (Q): N 117.037 117.037 117.530 -0.493 RESID 78 (Q): HA 3.905 3.905 4.163 -0.258 RESID 78 (Q): CA 58.214 58.214 57.827 0.387 RESID 78 (Q): CB 28.350 28.350 28.876 -0.526 RESID 78 (Q): H 7.655 7.655 7.724 -0.069 RESID 79 (L): N 118.180 118.180 117.949 0.231 RESID 79 (L): HA 4.095 4.095 4.446 -0.351 RESID 79 (L): CA 56.515 56.515 56.053 0.462 RESID 79 (L): CB 44.044 44.044 42.871 1.173 RESID 79 (L): H 8.021 8.021 7.255 0.766 RESID 80 (E): N 117.250 117.250 117.768 -0.518 RESID 80 (E): HA 4.836 4.836 4.731 0.105 RESID 80 (E): CA 53.542 53.542 53.869 -0.327 RESID 80 (E): CB 30.779 30.779 32.213 -1.434 RESID 80 (E): H 8.403 8.403 8.110 0.293 RESID 81 (P): HA 4.866 4.866 4.701 0.165 RESID 81 (P): CA 64.745 64.745 64.594 0.151 RESID 81 (P): CB 31.752 31.752 32.194 -0.442 RESID 82 (T): N 107.443 107.443 110.694 -3.251 RESID 82 (T): HA 4.607 4.607 4.112 0.495 RESID 82 (T): CA 61.139 61.139 60.536 0.603 RESID 82 (T): CB 68.785 68.785 67.847 0.938 RESID 82 (T): H 8.129 8.129 8.170 -0.041 RESID 83 (F): N 123.490 123.490 119.625 3.865 RESID 83 (F): HA 5.130 5.130 4.461 0.669 RESID 83 (F): CA 55.712 55.712 56.989 -1.277 RESID 83 (F): CB 38.263 38.263 38.937 -0.674 RESID 83 (F): H 8.022 8.022 7.310 0.712 RESID 84 (I): N 131.837 131.837 122.138 9.699 RESID 84 (I): HA 3.950 3.950 3.720 0.230 RESID 84 (I): CA 64.230 64.230 62.843 1.387 RESID 84 (I): CB 37.969 37.969 38.679 -0.710 RESID 84 (I): H 8.955 8.955 8.265 0.690 RESID 85 (K): N 115.465 115.465 120.747 -5.282 RESID 85 (K): HA 4.458 4.458 4.300 0.158 RESID 85 (K): CA 56.336 56.336 56.319 0.017 RESID 85 (K): CB 31.481 31.481 29.775 1.706 RESID 85 (K): H 6.000 6.000 8.161 -2.161 RESID 86 (G): N 103.958 103.958 109.722 -5.764 RESID 86 (G): CA 48.161 48.161 46.004 2.157 RESID 86 (G): H 6.966 6.966 8.132 -1.166 RESID 87 (Y): N 115.851 115.851 123.292 -7.441 RESID 87 (Y): HA 3.940 3.940 4.196 -0.256 RESID 87 (Y): CA 60.197 60.197 61.200 -1.004 RESID 87 (Y): CB 38.233 38.233 38.395 -0.162 RESID 87 (Y): H 6.814 6.814 8.101 -1.287 RESID 88 (T): N 109.840 109.840 113.830 -3.990 RESID 88 (T): HA 4.328 4.328 3.967 0.361 RESID 88 (T): CA 66.353 66.353 67.356 -1.003 RESID 88 (T): CB 66.371 66.371 68.501 -2.130 RESID 88 (T): H 8.318 8.318 8.265 0.053 RESID 89 (R): N 121.855 121.855 120.071 1.784 RESID 89 (R): HA 4.077 4.077 4.329 -0.252 RESID 89 (R): CA 59.029 59.029 58.989 0.040 RESID 89 (R): CB 29.273 29.273 30.058 -0.785 RESID 89 (R): H 8.320 8.320 8.543 -0.223 RESID 90 (K): N 124.436 124.436 120.276 4.160 RESID 90 (K): HA 3.929 3.929 4.297 -0.368 RESID 90 (K): CA 59.862 59.862 59.020 0.842 RESID 90 (K): H 7.379 7.379 7.824 -0.445 RESID 91 (A): N 121.179 121.179 121.957 -0.778 RESID 91 (A): HA 3.492 3.492 4.113 -0.621 RESID 91 (A): CA 55.053 55.053 55.001 0.052 RESID 91 (A): CB 15.445 15.445 18.449 -3.004 RESID 91 (A): H 8.460 8.460 8.416 0.044 RESID 92 (A): N 118.165 118.165 120.203 -2.038 RESID 92 (A): HA 4.124 4.124 4.077 0.047 RESID 92 (A): CA 54.867 54.867 54.515 0.352 RESID 92 (A): CB 18.020 18.020 18.555 -0.535 RESID 92 (A): H 7.871 7.871 7.726 0.145 RESID 93 (A): N 123.065 123.065 121.951 1.114 RESID 93 (A): HA 3.990 3.990 4.194 -0.204 RESID 93 (A): CA 55.337 55.337 54.678 0.659 RESID 93 (A): CB 16.621 16.621 18.762 -2.141 RESID 93 (A): H 7.649 7.649 7.668 -0.019 RESID 94 (L): N 117.762 117.762 119.545 -1.783 RESID 94 (L): HA 4.116 4.116 3.877 0.239 RESID 94 (L): CA 57.650 57.650 57.405 0.245 RESID 94 (L): CB 41.802 41.802 41.408 0.394 RESID 94 (L): H 7.847 7.847 8.077 -0.230 RESID 95 (E): N 121.139 121.139 119.551 1.588 RESID 95 (E): HA 3.355 3.355 4.009 -0.654 RESID 95 (E): CA 59.128 59.128 59.717 -0.589 RESID 95 (E): CB 29.393 29.393 29.585 -0.192 RESID 95 (E): H 8.971 8.971 8.323 0.648 RESID 96 (A): N 124.630 124.630 120.508 4.122 RESID 96 (A): HA 3.951 3.951 4.002 -0.051 RESID 96 (A): CA 54.572 54.572 54.037 0.535 RESID 96 (A): CB 17.359 17.359 18.308 -0.949 RESID 96 (A): H 7.890 7.890 7.601 0.289 RESID 97 (M): N 115.484 115.484 116.668 -1.184 RESID 97 (M): HA 3.714 3.714 4.427 -0.713 RESID 97 (M): CA 56.071 56.071 53.934 2.137 RESID 97 (M): CB 33.654 33.654 32.120 1.534 RESID 97 (M): H 7.155 7.155 7.446 -0.291 RESID 98 (K): N 112.882 112.882 114.168 -1.286 RESID 98 (K): HA 2.730 2.730 3.256 -0.526 RESID 98 (K): CA 56.752 56.752 57.085 -0.333 RESID 98 (K): CB 28.120 28.120 28.959 -0.839 RESID 98 (K): H 7.597 7.597 7.479 0.118 RESID 99 (D): N 120.642 120.642 120.378 0.264 RESID 99 (D): HA 4.837 4.837 4.742 0.095 RESID 99 (D): CA 50.762 50.762 52.768 -2.006 RESID 99 (D): CB 37.679 37.679 38.725 -1.046 RESID 99 (D): H 7.888 7.888 8.012 -0.124 RESID 100 (Y): N 117.948 117.948 119.947 -1.999 RESID 100 (Y): HA 3.945 3.945 4.176 -0.231 RESID 100 (Y): CA 61.934 61.934 61.048 0.886 RESID 100 (Y): CB 37.639 37.639 37.026 0.613 RESID 100 (Y): H 6.984 6.984 7.030 -0.046 RESID 101 (T): N 113.752 113.752 109.456 4.296 RESID 101 (T): HA 4.008 4.008 4.028 -0.020 RESID 101 (T): CA 65.857 65.857 65.345 0.512 RESID 101 (T): CB 67.689 67.689 68.322 -0.633 RESID 101 (T): H 8.543 8.543 8.413 0.130 RESID 102 (K): N 120.641 120.641 120.253 0.388 RESID 102 (K): HA 4.142 4.142 4.355 -0.213 RESID 102 (K): CA 59.086 59.086 57.212 1.873 RESID 102 (K): CB 32.179 32.179 31.970 0.209 RESID 102 (K): H 7.348 7.348 7.638 -0.290 RESID 103 (A): N 120.302 120.302 123.797 -3.495 RESID 103 (A): HA 3.665 3.665 4.055 -0.390 RESID 103 (A): CA 55.656 55.656 55.415 0.241 RESID 103 (A): CB 18.889 18.889 18.552 0.337 RESID 103 (A): H 8.344 8.344 8.208 0.136 RESID 104 (M): N 116.430 116.430 114.957 1.473 RESID 104 (M): HA 3.939 3.939 4.362 -0.423 RESID 104 (M): CA 61.020 61.020 58.735 2.285 RESID 104 (M): CB 33.904 33.904 32.145 1.759 RESID 104 (M): H 8.375 8.375 8.219 0.156 RESID 105 (D): N 117.449 117.449 121.460 -4.011 RESID 105 (D): HA 4.510 4.510 4.465 0.045 RESID 105 (D): CA 57.113 57.113 58.257 -1.144 RESID 105 (D): CB 40.209 40.209 40.348 -0.139 RESID 105 (D): H 7.319 7.319 7.943 -0.624 RESID 106 (V): N 121.168 121.168 119.192 1.976 RESID 106 (V): HA 3.750 3.750 3.539 0.211 RESID 106 (V): CA 65.980 65.980 65.131 0.849 RESID 106 (V): CB 30.761 30.761 31.401 -0.640 RESID 106 (V): H 7.825 7.825 7.347 0.478 RESID 107 (Y): N 120.714 120.714 121.474 -0.760 RESID 107 (Y): HA 4.271 4.271 4.037 0.234 RESID 107 (Y): CA 62.453 62.453 61.795 0.658 RESID 107 (Y): CB 38.154 38.154 38.031 0.123 RESID 107 (Y): H 9.215 9.215 8.390 0.825 RESID 108 (Q): N 117.293 117.293 118.436 -1.143 RESID 108 (Q): HA 3.833 3.833 3.407 0.426 RESID 108 (Q): CA 58.702 58.702 58.778 -0.076 RESID 108 (Q): CB 28.245 28.245 28.328 -0.083 RESID 108 (Q): H 8.605 8.605 7.922 0.683 RESID 109 (K): N 120.342 120.342 118.583 1.759 RESID 109 (K): HA 4.002 4.002 4.013 -0.011 RESID 109 (K): CA 58.537 58.537 58.520 0.017 RESID 109 (K): CB 31.022 31.022 31.996 -0.974 RESID 109 (K): H 7.571 7.571 7.938 -0.367 RESID 110 (A): N 119.851 119.851 122.272 -2.421 RESID 110 (A): HA 3.779 3.779 4.041 -0.262 RESID 110 (A): CA 55.052 55.052 54.969 0.083 RESID 110 (A): CB 17.688 17.688 18.491 -0.803 RESID 110 (A): H 7.693 7.693 7.793 -0.100 RESID 111 (L): N 117.859 117.859 118.196 -0.337 RESID 111 (L): HA 4.077 4.077 3.945 0.132 RESID 111 (L): CA 56.211 56.211 56.941 -0.731 RESID 111 (L): CB 41.809 41.809 41.746 0.063 RESID 111 (L): H 7.811 7.811 7.887 -0.076 RESID 112 (D): N 118.421 118.421 118.181 0.240 RESID 112 (D): HA 4.251 4.251 4.352 -0.101 RESID 112 (D): CA 55.762 55.762 56.493 -0.731 RESID 112 (D): CB 39.195 39.195 41.078 -1.883 RESID 112 (D): H 8.099 8.099 7.745 0.354 RESID 113 (L): N 120.299 120.299 118.854 1.445 RESID 113 (L): HA 4.157 4.157 4.152 0.005 RESID 113 (L): CA 56.534 56.534 56.341 0.193 RESID 113 (L): CB 42.479 42.479 42.536 -0.057 RESID 113 (L): H 7.319 7.319 7.455 -0.136 RESID 114 (D): N 118.196 118.196 114.179 4.017 RESID 114 (D): HA 4.638 4.638 4.743 -0.105 RESID 114 (D): CA 53.188 53.188 53.534 -0.346 RESID 114 (D): CB 41.267 41.267 43.099 -1.832 RESID 114 (D): H 8.190 8.190 7.721 0.469 RESID 115 (S): N 121.421 121.421 117.899 3.522 RESID 115 (S): HA 4.272 4.272 4.231 0.041 RESID 115 (S): CA 60.133 60.133 60.201 -0.068 RESID 115 (S): CB 62.791 62.791 63.075 -0.284 RESID 115 (S): H 8.775 8.775 8.614 0.161 RESID 116 (S): N 116.860 116.860 117.923 -1.063 RESID 116 (S): HA 4.481 4.481 4.329 0.152 RESID 116 (S): CA 57.961 57.961 60.976 -3.015 RESID 116 (S): CB 63.960 63.960 62.815 1.145 RESID 116 (S): H 8.404 8.404 8.127 0.277 RESID 117 (C): N 121.814 121.814 116.815 4.999 RESID 117 (C): HA 4.311 4.311 4.657 -0.346 RESID 117 (C): CA 58.972 58.972 57.815 1.157 RESID 117 (C): CB 25.866 25.866 27.603 -1.737 RESID 117 (C): H 7.401 7.401 7.932 -0.531 RESID 118 (K): N 105.939 105.939 122.332 -16.393 RESID 118 (K): HA 3.972 3.972 3.945 0.027 RESID 118 (K): CA 58.867 58.867 59.267 -0.400 RESID 118 (K): CB 32.356 32.356 31.677 0.679 RESID 118 (K): H 8.647 8.647 8.146 0.501 RESID 119 (E): N 117.724 117.724 118.056 -0.332 RESID 119 (E): HA 4.131 4.131 4.249 -0.118 RESID 119 (E): CA 59.000 59.000 59.038 -0.039 RESID 119 (E): CB 29.472 29.472 28.841 0.631 RESID 119 (E): H 8.998 8.998 8.571 0.427 RESID 120 (A): N 120.855 120.855 121.653 -0.798 RESID 120 (A): HA 4.368 4.368 4.104 0.264 RESID 120 (A): CA 53.306 53.306 54.648 -1.342 RESID 120 (A): CB 18.113 18.113 18.455 -0.342 RESID 120 (A): H 7.494 7.494 8.159 -0.665 RESID 121 (A): N 123.265 123.265 121.984 1.281 RESID 121 (A): HA 3.995 3.995 4.300 -0.305 RESID 121 (A): CA 54.792 54.792 55.108 -0.316 RESID 121 (A): CB 17.804 17.804 18.448 -0.644 RESID 121 (A): H 7.914 7.914 7.716 0.198 RESID 122 (D): N 118.732 118.732 118.081 0.651 RESID 122 (D): HA 4.271 4.271 4.363 -0.092 RESID 122 (D): CA 56.242 56.242 57.601 -1.359 RESID 122 (D): CB 39.115 39.115 40.694 -1.579 RESID 122 (D): H 8.964 8.964 7.850 1.114 RESID 123 (G): N 108.568 108.568 107.580 0.988 RESID 123 (G): CA 46.614 46.614 46.621 -0.007 RESID 123 (G): H 7.572 7.572 8.019 -0.447 RESID 124 (Y): N 122.944 122.944 123.199 -0.255 RESID 124 (Y): HA 3.614 3.614 3.950 -0.336 RESID 124 (Y): CA 63.184 63.184 60.281 2.903 RESID 124 (Y): CB 37.897 37.897 37.574 0.323 RESID 124 (Y): H 8.162 8.162 7.980 0.182 RESID 125 (Q): N 115.988 115.988 117.544 -1.556 RESID 125 (Q): HA 3.875 3.875 3.565 0.310 RESID 125 (Q): CA 58.620 58.620 58.845 -0.225 RESID 125 (Q): CB 28.137 28.137 27.741 0.397 RESID 125 (Q): H 7.510 7.510 7.759 -0.249 RESID 126 (R): N 118.626 118.626 119.635 -1.009 RESID 126 (R): HA 3.933 3.933 4.026 -0.093 RESID 126 (R): CA 59.817 59.817 58.702 1.115 RESID 126 (R): CB 31.092 31.092 29.591 1.501 RESID 126 (R): H 8.139 8.139 7.672 0.467 RESID 127 (C): N 116.985 116.985 117.554 -0.569 RESID 127 (C): HA 3.889 3.889 4.063 -0.174 RESID 127 (C): CA 63.963 63.963 62.747 1.216 RESID 127 (C): CB 27.766 27.766 27.184 0.582 RESID 127 (C): H 8.097 8.097 7.356 0.741 RESID 128 (M): N 120.493 120.493 118.252 2.241 RESID 128 (M): HA 3.989 3.989 3.810 0.179 RESID 128 (M): CA 58.420 58.420 58.411 0.009 RESID 128 (M): CB 31.539 31.539 31.766 -0.227 RESID 128 (M): H 8.163 8.163 7.825 0.338 RESID 129 (M): N 115.583 115.583 115.804 -0.221 RESID 129 (M): HA 4.211 4.211 4.235 -0.024 RESID 129 (M): CA 56.677 56.677 57.484 -0.807 RESID 129 (M): CB 31.951 31.951 32.601 -0.650 RESID 129 (M): H 7.723 7.723 7.274 0.449 RESID 130 (A): N 121.061 121.061 119.713 1.348 RESID 130 (A): HA 3.908 3.908 3.795 0.113 RESID 130 (A): CA 53.080 53.080 54.108 -1.028 RESID 130 (A): CB 16.504 16.504 18.173 -1.669 RESID 130 (A): H 7.458 7.458 7.371 0.087 RESID 131 (Q): N 114.560 114.560 116.167 -1.607 RESID 131 (Q): HA 4.006 4.006 4.130 -0.124 RESID 131 (Q): CA 56.803 56.803 57.873 -1.071 RESID 131 (Q): CB 29.105 29.105 29.039 0.066 RESID 131 (Q): H 7.214 7.214 7.265 -0.051 RESID 132 (Y): N 117.856 117.856 117.922 -0.066 RESID 132 (Y): HA 4.642 4.642 4.653 -0.011 RESID 132 (Y): CA 57.558 57.558 55.492 2.066 RESID 132 (Y): CB 38.312 38.312 36.540 1.772 RESID 132 (Y): H 7.545 7.545 7.358 0.187 N HA C CA CB H RESID 3 (H): -4.639 0.086 ----- ----- -0.837 0.350 RESID 4 (H): -6.532 0.291 ----- -2.672 -2.268 0.070 RESID 5 (H): 4.082 0.236 ----- -0.926 -2.108 0.772 RESID 6 (H): -6.088 0.213 ----- -1.705 0.738 0.394 RESID 7 (H): -6.857 0.188 ----- -0.010 -1.391 0.605 RESID 8 (H): -7.347 0.448 ----- -1.501 -1.370 0.300 RESID 9 (S): -4.034 0.318 ----- 0.485 -1.753 0.586 RESID 10 (H): 3.253 0.337 ----- ----- ----- 0.661 RESID 11 (M): 4.640 0.151 ----- -2.502 0.262 0.080 RESID 12 (N): 3.607 0.080 ----- -0.397 -0.093 0.516 RESID 13 (P): ----- 0.167 ----- -1.709 -0.466 ----- RESID 14 (D): 4.902 -0.032 ----- 0.327 -1.646 0.658 RESID 15 (L): -2.811 0.060 ----- -1.276 -0.435 -0.618 RESID 16 (A): 1.224 0.062 ----- -1.060 -0.634 0.237 RESID 17 (L): 3.038 -0.109 ----- -1.383 -0.417 0.178 RESID 18 (M): 0.180 -0.041 ----- -0.621 0.514 0.340 RESID 19 (V): 0.244 0.033 ----- -1.313 0.166 0.344 RESID 20 (K): 4.989 -0.209 ----- -0.847 0.156 0.515 RESID 21 (N): -0.959 0.120 ----- -1.926 -0.394 0.515 RESID 22 (K): 2.214 -0.285 ----- -0.306 0.088 0.850 RESID 23 (G): -0.244 ----- ----- 1.021 ----- 0.636 RESID 24 (N): -0.747 0.078 ----- -0.955 -1.213 0.226 RESID 25 (E): 0.283 -0.056 ----- -0.329 -0.288 0.395 RESID 26 (C): -1.600 0.016 ----- 0.101 0.146 0.131 RESID 27 (F): 1.114 -0.582 ----- 0.321 1.076 1.141 RESID 28 (Q): 0.756 -0.020 ----- 0.113 0.028 0.620 RESID 29 (K): -0.970 0.008 ----- 0.128 -0.178 -0.183 RESID 30 (G): 0.752 ----- ----- -0.133 ----- -0.136 RESID 31 (D): -2.941 -0.156 ----- -3.066 -1.009 -0.042 RESID 32 (Y): -4.002 -0.732 ----- 0.033 ----- -0.839 RESID 33 (P): ----- -0.134 ----- 1.004 0.028 ----- RESID 34 (Q): -1.533 -0.058 ----- -0.436 0.961 -1.500 RESID 35 (A): -0.818 0.091 ----- 0.639 0.222 0.656 RESID 36 (M): 0.842 -0.277 ----- 0.505 -1.850 0.796 RESID 37 (K): 4.188 -0.088 ----- 0.218 0.134 0.350 RESID 38 (H): -0.057 -0.031 ----- 0.530 -1.483 0.117 RESID 39 (Y): -0.062 -0.007 ----- 0.317 -0.575 1.121 RESID 40 (T): -0.085 0.001 ----- 0.244 0.116 0.677 RESID 41 (E): 1.547 -0.070 ----- -0.223 -0.347 -0.102 RESID 42 (A): 0.643 -0.178 ----- 0.626 -0.551 0.867 RESID 43 (I): 4.559 -0.640 ----- 0.639 0.758 0.664 RESID 44 (K): -0.004 -0.120 ----- 0.724 -0.008 -0.327 RESID 45 (R): -1.789 -0.172 ----- 0.384 -0.915 -0.502 RESID 46 (N): -1.099 -0.126 ----- -0.038 -0.900 -0.244 RESID 47 (P): ----- 0.075 ----- -0.005 -0.367 ----- RESID 48 (K): 0.518 0.278 ----- -1.125 -0.514 -0.230 RESID 49 (D): -1.001 0.004 ----- -0.495 -0.880 -0.246 RESID 50 (A): -0.821 -0.102 ----- 0.156 1.176 0.553 RESID 51 (K): -2.920 0.038 ----- 1.059 0.583 -0.156 RESID 52 (L): -3.123 -0.130 ----- -0.509 1.147 -0.124 RESID 53 (Y): -1.523 -0.149 ----- 0.074 0.403 -0.531 RESID 54 (S): -1.785 -0.392 ----- 0.564 -0.085 0.017 RESID 55 (N): -1.455 -0.121 ----- -0.330 -1.348 -0.281 RESID 56 (R): 1.772 0.291 ----- 2.408 -0.876 1.187 RESID 57 (A): 1.735 0.042 ----- 1.237 1.506 1.237 RESID 58 (A): -0.722 0.018 ----- 0.264 -0.397 -0.299 RESID 59 (C): 0.461 -0.266 ----- 0.780 0.186 0.079 RESID 60 (Y): -1.837 0.089 ----- 1.318 0.959 0.529 RESID 61 (T): 4.870 1.382 ----- 1.818 -0.556 0.694 RESID 62 (K): 1.473 -0.284 ----- -1.012 -1.257 -0.271 RESID 63 (L): -0.807 -0.192 ----- -0.542 -0.615 -0.053 RESID 64 (L): -1.746 -1.032 ----- -1.470 -1.807 -0.194 RESID 65 (E): 0.728 0.080 ----- -1.819 0.076 -0.128 RESID 66 (F): -1.884 -0.108 ----- -0.897 -0.386 -0.968 RESID 67 (Q): -0.483 -0.041 ----- -0.138 -1.275 -0.043 RESID 68 (L): 0.926 -0.251 ----- 0.762 -2.746 -0.437 RESID 69 (A): -0.908 -0.042 ----- 0.794 -0.027 0.284 RESID 70 (L): -0.677 -0.130 ----- 0.742 -0.804 0.348 RESID 71 (K): 1.746 0.010 ----- -0.089 ----- -0.083 RESID 72 (D): 0.247 0.053 ----- -0.301 -1.030 -0.685 RESID 73 (C): -0.670 -0.255 ----- 1.786 -1.322 0.697 RESID 74 (E): -1.733 -0.202 ----- -0.654 -1.290 -0.002 RESID 75 (E): 1.128 -0.292 ----- 0.491 -3.547 -0.446 RESID 76 (C): -1.437 -0.267 ----- 3.051 -0.192 -0.628 RESID 77 (I): -1.844 -0.481 ----- 0.178 0.760 -0.028 RESID 78 (Q): -0.493 -0.258 ----- 0.387 -0.526 -0.069 RESID 79 (L): 0.231 -0.351 ----- 0.462 1.173 0.766 RESID 80 (E): -0.518 0.105 ----- -0.327 -1.434 0.293 RESID 81 (P): ----- 0.165 ----- 0.151 -0.442 ----- RESID 82 (T): -3.251 0.495 ----- 0.603 0.938 -0.041 RESID 83 (F): 3.865 0.669 ----- -1.277 -0.674 0.712 RESID 84 (I): 9.699 0.230 ----- 1.387 -0.710 0.690 RESID 85 (K): -5.282 0.158 ----- 0.017 1.706 -2.161 RESID 86 (G): -5.764 ----- ----- 2.157 ----- -1.166 RESID 87 (Y): -7.441 -0.256 ----- -1.004 -0.162 -1.287 RESID 88 (T): -3.990 0.361 ----- -1.003 -2.130 0.053 RESID 89 (R): 1.784 -0.252 ----- 0.040 -0.785 -0.223 RESID 90 (K): 4.160 -0.368 ----- 0.842 ----- -0.445 RESID 91 (A): -0.778 -0.621 ----- 0.052 -3.004 0.044 RESID 92 (A): -2.038 0.047 ----- 0.352 -0.535 0.145 RESID 93 (A): 1.114 -0.204 ----- 0.659 -2.141 -0.019 RESID 94 (L): -1.783 0.239 ----- 0.245 0.394 -0.230 RESID 95 (E): 1.588 -0.654 ----- -0.589 -0.192 0.648 RESID 96 (A): 4.122 -0.051 ----- 0.535 -0.949 0.289 RESID 97 (M): -1.184 -0.713 ----- 2.137 1.534 -0.291 RESID 98 (K): -1.286 -0.526 ----- -0.333 -0.839 0.118 RESID 99 (D): 0.264 0.095 ----- -2.006 -1.046 -0.124 RESID 100 (Y): -1.999 -0.231 ----- 0.886 0.613 -0.046 RESID 101 (T): 4.296 -0.020 ----- 0.512 -0.633 0.130 RESID 102 (K): 0.388 -0.213 ----- 1.873 0.209 -0.290 RESID 103 (A): -3.495 -0.390 ----- 0.241 0.337 0.136 RESID 104 (M): 1.473 -0.423 ----- 2.285 1.759 0.156 RESID 105 (D): -4.011 0.045 ----- -1.144 -0.139 -0.624 RESID 106 (V): 1.976 0.211 ----- 0.849 -0.640 0.478 RESID 107 (Y): -0.760 0.234 ----- 0.658 0.123 0.825 RESID 108 (Q): -1.143 0.426 ----- -0.076 -0.083 0.683 RESID 109 (K): 1.759 -0.011 ----- 0.017 -0.974 -0.367 RESID 110 (A): -2.421 -0.262 ----- 0.083 -0.803 -0.100 RESID 111 (L): -0.337 0.132 ----- -0.731 0.063 -0.076 RESID 112 (D): 0.240 -0.101 ----- -0.731 -1.883 0.354 RESID 113 (L): 1.445 0.005 ----- 0.193 -0.057 -0.136 RESID 114 (D): 4.017 -0.105 ----- -0.346 -1.832 0.469 RESID 115 (S): 3.522 0.041 ----- -0.068 -0.284 0.161 RESID 116 (S): -1.063 0.152 ----- -3.015 1.145 0.277 RESID 117 (C): 4.999 -0.346 ----- 1.157 -1.737 -0.531 RESID 118 (K): -16.393 0.027 ----- -0.400 0.679 0.501 RESID 119 (E): -0.332 -0.118 ----- -0.039 0.631 0.427 RESID 120 (A): -0.798 0.264 ----- -1.342 -0.342 -0.665 RESID 121 (A): 1.281 -0.305 ----- -0.316 -0.644 0.198 RESID 122 (D): 0.651 -0.092 ----- -1.359 -1.579 1.114 RESID 123 (G): 0.988 ----- ----- -0.007 ----- -0.447 RESID 124 (Y): -0.255 -0.336 ----- 2.903 0.323 0.182 RESID 125 (Q): -1.556 0.310 ----- -0.225 0.397 -0.249 RESID 126 (R): -1.009 -0.093 ----- 1.115 1.501 0.467 RESID 127 (C): -0.569 -0.174 ----- 1.216 0.582 0.741 RESID 128 (M): 2.241 0.179 ----- 0.009 -0.227 0.338 RESID 129 (M): -0.221 -0.024 ----- -0.807 -0.650 0.449 RESID 130 (A): 1.348 0.113 ----- -1.028 -1.669 0.087 RESID 131 (Q): -1.607 -0.124 ----- -1.071 0.066 -0.051 RESID 132 (Y): -0.066 -0.011 ----- 2.066 1.772 0.187 DATA CS_STAT_INFO N RMS: 3.123 ppm Count: 127 Average Difference: 0.280 +/- 3.123 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 136 Average Difference: 0.081 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 129 Average Difference: 0.015 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 122 Average Difference: 0.378 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 127 Average Difference: -0.111 +/- 0.545 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 110.753 -0.767 RESID 2 (G): CA 44.810 44.810 45.271 -0.461 RESID 2 (G): H 8.520 8.520 8.586 -0.066 RESID 3 (H): N 117.442 117.442 116.813 0.629 RESID 3 (H): HA 4.620 4.620 4.234 0.386 RESID 3 (H): CB 28.428 28.428 28.224 0.204 RESID 3 (H): H 8.406 8.406 8.612 -0.206 RESID 4 (H): N 118.932 118.932 118.156 0.776 RESID 4 (H): HA 4.628 4.628 4.489 0.139 RESID 4 (H): CA 54.907 54.907 57.109 -2.202 RESID 4 (H): CB 28.198 28.198 30.189 -1.991 RESID 4 (H): H 8.552 8.552 8.409 0.143 RESID 5 (H): N 119.580 119.580 119.515 0.065 RESID 5 (H): HA 4.648 4.648 4.617 0.031 RESID 5 (H): CA 55.133 55.133 55.607 -0.474 RESID 5 (H): CB 28.761 28.761 29.441 -0.680 RESID 5 (H): H 8.615 8.615 7.854 0.760 RESID 6 (H): N 121.369 121.369 122.940 -1.571 RESID 6 (H): HA 4.648 4.648 4.931 -0.283 RESID 6 (H): CA 54.949 54.949 55.908 -0.959 RESID 6 (H): CB 29.100 29.100 30.571 -1.471 RESID 6 (H): H 8.732 8.732 8.762 -0.030 RESID 7 (H): N 120.276 120.276 121.222 -0.946 RESID 7 (H): HA 4.642 4.642 4.696 -0.054 RESID 7 (H): CA 55.147 55.147 55.983 -0.836 RESID 7 (H): CB 28.825 28.825 31.296 -2.471 RESID 7 (H): H 8.708 8.708 8.745 -0.037 RESID 8 (H): N 120.007 120.007 119.528 0.479 RESID 8 (H): HA 4.696 4.696 4.942 -0.246 RESID 8 (H): CA 54.861 54.861 55.920 -1.059 RESID 8 (H): CB 28.696 28.696 31.000 -2.304 RESID 8 (H): H 8.708 8.708 8.516 0.192 RESID 9 (S): N 117.977 117.977 116.695 1.282 RESID 9 (S): HA 4.404 4.404 4.724 -0.320 RESID 9 (S): CA 57.718 57.718 58.297 -0.579 RESID 9 (S): CB 63.246 63.246 64.142 -0.896 RESID 9 (S): H 8.535 8.535 8.514 0.021 RESID 10 (H): N 120.441 120.441 119.190 1.251 RESID 10 (H): HA 4.695 4.695 5.092 -0.397 RESID 10 (H): H 8.744 8.744 8.190 0.554 RESID 11 (M): N 122.004 122.004 116.963 5.041 RESID 11 (M): HA 4.427 4.427 4.206 0.221 RESID 11 (M): CA 54.665 54.665 57.579 -2.914 RESID 11 (M): CB 32.913 32.913 32.697 0.215 RESID 11 (M): H 8.443 8.443 8.483 -0.040 RESID 12 (N): N 121.852 121.852 118.386 3.466 RESID 12 (N): HA 4.937 4.937 5.036 -0.099 RESID 12 (N): CA 51.380 51.380 50.398 0.982 RESID 12 (N): CB 38.313 38.313 38.408 -0.095 RESID 12 (N): H 8.631 8.631 8.124 0.507 RESID 13 (P): HA 4.360 4.360 4.093 0.267 RESID 13 (P): CA 63.149 63.149 63.885 -0.736 RESID 13 (P): CB 31.752 31.752 32.193 -0.441 RESID 14 (D): N 119.643 119.643 114.897 4.746 RESID 14 (D): HA 4.543 4.543 4.629 -0.086 RESID 14 (D): CA 54.028 54.028 53.658 0.370 RESID 14 (D): CB 39.762 39.762 41.989 -2.227 RESID 14 (D): H 8.344 8.344 7.717 0.627 RESID 15 (L): N 123.333 123.333 126.004 -2.671 RESID 15 (L): HA 4.149 4.149 4.155 -0.006 RESID 15 (L): CA 56.443 56.443 57.790 -1.347 RESID 15 (L): CB 41.376 41.376 41.960 -0.584 RESID 15 (L): H 8.119 8.119 8.681 -0.562 RESID 16 (A): N 121.879 121.879 120.751 1.128 RESID 16 (A): HA 4.114 4.114 4.092 0.022 RESID 16 (A): CA 53.370 53.370 54.333 -0.963 RESID 16 (A): CB 18.048 18.048 18.743 -0.695 RESID 16 (A): H 8.212 8.212 7.878 0.334 RESID 17 (L): N 118.990 118.990 115.237 3.753 RESID 17 (L): HA 4.139 4.139 4.388 -0.249 RESID 17 (L): CA 56.109 56.109 57.078 -0.969 RESID 17 (L): CB 41.376 41.376 41.910 -0.534 RESID 17 (L): H 7.719 7.719 7.553 0.166 RESID 18 (M): N 118.534 118.534 118.415 0.119 RESID 18 (M): HA 4.274 4.274 4.261 0.013 RESID 18 (M): CA 56.497 56.497 57.053 -0.556 RESID 18 (M): CB 31.787 31.787 31.316 0.471 RESID 18 (M): H 7.996 7.996 7.733 0.263 RESID 19 (V): N 119.243 119.243 118.870 0.373 RESID 19 (V): HA 3.833 3.833 3.771 0.062 RESID 19 (V): CA 63.734 63.734 65.537 -1.803 RESID 19 (V): CB 31.656 31.656 31.632 0.024 RESID 19 (V): H 7.915 7.915 7.622 0.293 RESID 20 (K): N 123.321 123.321 118.549 4.772 RESID 20 (K): HA 3.977 3.977 4.159 -0.182 RESID 20 (K): CA 58.343 58.343 59.152 -0.809 RESID 20 (K): CB 31.996 31.996 31.752 0.244 RESID 20 (K): H 8.139 8.139 7.721 0.418 RESID 21 (N): N 118.732 118.732 119.621 -0.889 RESID 21 (N): HA 4.578 4.578 4.490 0.088 RESID 21 (N): CA 54.240 54.240 56.174 -1.934 RESID 21 (N): CB 37.739 37.739 38.177 -0.438 RESID 21 (N): H 8.349 8.349 7.839 0.510 RESID 22 (K): N 121.941 121.941 119.562 2.379 RESID 22 (K): HA 4.024 4.024 4.359 -0.335 RESID 22 (K): CA 58.310 58.310 58.788 -0.478 RESID 22 (K): CB 31.519 31.519 31.719 -0.200 RESID 22 (K): H 8.185 8.185 7.294 0.891 RESID 23 (G): N 107.792 107.792 108.424 -0.632 RESID 23 (G): CA 47.766 47.766 47.168 0.598 RESID 23 (G): H 8.336 8.336 8.331 0.005 RESID 24 (N): N 120.049 120.049 119.782 0.267 RESID 24 (N): HA 4.584 4.584 4.811 -0.227 RESID 24 (N): CA 55.201 55.201 54.916 0.285 RESID 24 (N): CB 37.570 37.570 38.954 -1.384 RESID 24 (N): H 8.337 8.337 8.290 0.047 RESID 25 (E): N 121.510 121.510 120.700 0.810 RESID 25 (E): HA 4.047 4.047 4.085 -0.038 RESID 25 (E): CA 58.976 58.976 59.215 -0.239 RESID 25 (E): CB 29.103 29.103 29.494 -0.390 RESID 25 (E): H 8.366 8.366 8.194 0.172 RESID 26 (C): N 116.512 116.512 118.338 -1.826 RESID 26 (C): HA 4.102 4.102 4.074 0.028 RESID 26 (C): CA 63.004 63.004 63.039 -0.035 RESID 26 (C): CB 26.256 26.256 26.497 -0.241 RESID 26 (C): H 8.092 8.092 7.835 0.257 RESID 27 (F): N 122.066 122.066 121.250 0.816 RESID 27 (F): HA 3.752 3.752 4.474 -0.722 RESID 27 (F): CA 61.480 61.480 60.773 0.707 RESID 27 (F): CB 39.902 39.902 38.940 0.962 RESID 27 (F): H 8.756 8.756 7.763 0.993 RESID 28 (Q): N 119.430 119.430 119.395 0.035 RESID 28 (Q): HA 4.016 4.016 3.966 0.050 RESID 28 (Q): CA 58.125 58.125 57.953 0.172 RESID 28 (Q): CB 28.210 28.210 28.282 -0.072 RESID 28 (Q): H 8.574 8.574 7.906 0.668 RESID 29 (K): N 116.011 116.011 117.238 -1.227 RESID 29 (K): HA 4.244 4.244 4.203 0.041 RESID 29 (K): CA 56.098 56.098 55.717 0.381 RESID 29 (K): CB 32.536 32.536 32.468 0.068 RESID 29 (K): H 7.410 7.410 7.377 0.033 RESID 30 (G): N 107.636 107.636 107.551 0.085 RESID 30 (G): CA 44.583 44.583 44.572 0.012 RESID 30 (G): H 7.566 7.566 7.499 0.067 RESID 31 (D): N 120.587 120.587 120.062 0.525 RESID 31 (D): HA 4.668 4.668 4.771 -0.103 RESID 31 (D): CA 51.041 51.041 53.338 -2.297 RESID 31 (D): CB 38.718 38.718 42.972 -4.254 RESID 31 (D): H 7.826 7.826 7.523 0.303 RESID 32 (Y): N 120.190 120.190 122.023 -1.833 RESID 32 (Y): HA 3.772 3.772 5.055 -1.283 RESID 32 (Y): CA 62.254 62.254 61.053 1.201 RESID 32 (Y): H 7.313 7.313 8.723 -1.410 RESID 33 (P): HA 4.220 4.220 4.329 -0.109 RESID 33 (P): CA 66.355 66.355 65.565 0.790 RESID 33 (P): CB 31.287 31.287 31.654 -0.367 RESID 34 (Q): N 115.797 115.797 118.003 -2.206 RESID 34 (Q): HA 3.925 3.925 4.019 -0.094 RESID 34 (Q): CA 58.164 58.164 58.245 -0.081 RESID 34 (Q): CB 28.378 28.378 27.710 0.668 RESID 34 (Q): H 7.278 7.278 8.026 -0.748 RESID 35 (A): N 121.852 121.852 122.684 -0.832 RESID 35 (A): HA 4.072 4.072 4.023 0.049 RESID 35 (A): CA 55.597 55.597 55.014 0.583 RESID 35 (A): CB 18.545 18.545 18.232 0.313 RESID 35 (A): H 8.376 8.376 8.380 -0.004 RESID 36 (M): N 116.867 116.867 117.691 -0.824 RESID 36 (M): HA 3.887 3.887 4.232 -0.345 RESID 36 (M): CA 59.400 59.400 58.494 0.906 RESID 36 (M): CB 30.626 30.626 32.543 -1.917 RESID 36 (M): H 8.538 8.538 7.699 0.839 RESID 37 (K): N 122.037 122.037 119.494 2.543 RESID 37 (K): HA 3.912 3.912 4.005 -0.093 RESID 37 (K): CA 59.225 59.225 59.278 -0.053 RESID 37 (K): CB 32.196 32.196 32.000 0.196 RESID 37 (K): H 7.599 7.599 7.507 0.092 RESID 38 (H): N 117.718 117.718 118.488 -0.770 RESID 38 (H): HA 4.635 4.635 4.593 0.042 RESID 38 (H): CA 58.000 58.000 58.831 -0.831 RESID 38 (H): CB 28.000 28.000 29.543 -1.543 RESID 38 (H): H 7.908 7.908 7.935 -0.027 RESID 39 (Y): N 118.987 118.987 119.157 -0.170 RESID 39 (Y): HA 4.465 4.465 4.411 0.054 RESID 39 (Y): CA 60.253 60.253 60.051 0.202 RESID 39 (Y): CB 36.791 36.791 37.331 -0.540 RESID 39 (Y): H 9.156 9.156 7.654 1.502 RESID 40 (T): N 117.147 117.147 116.986 0.161 RESID 40 (T): HA 3.872 3.872 3.849 0.023 RESID 40 (T): CA 67.449 67.449 67.151 0.298 RESID 40 (T): CB 68.728 68.728 68.665 0.063 RESID 40 (T): H 8.476 8.476 7.821 0.655 RESID 41 (E): N 122.067 122.067 120.444 1.623 RESID 41 (E): HA 3.979 3.979 4.053 -0.074 RESID 41 (E): CA 58.745 58.745 58.999 -0.254 RESID 41 (E): CB 28.723 28.723 29.009 -0.287 RESID 41 (E): H 7.762 7.762 8.148 -0.386 RESID 42 (A): N 122.040 122.040 122.073 -0.033 RESID 42 (A): HA 3.969 3.969 4.130 -0.161 RESID 42 (A): CA 55.169 55.169 54.683 0.486 RESID 42 (A): CB 18.370 18.370 18.657 -0.287 RESID 42 (A): H 8.191 8.191 7.316 0.875 RESID 43 (I): N 122.662 122.662 117.651 5.011 RESID 43 (I): HA 3.316 3.316 3.969 -0.653 RESID 43 (I): CA 64.598 64.598 63.740 0.858 RESID 43 (I): CB 38.487 38.487 37.792 0.695 RESID 43 (I): H 8.427 8.427 7.759 0.668 RESID 44 (K): N 117.349 117.349 117.393 -0.044 RESID 44 (K): HA 3.941 3.941 4.153 -0.212 RESID 44 (K): CA 58.701 58.701 57.819 0.882 RESID 44 (K): CB 31.991 31.991 31.906 0.085 RESID 44 (K): H 7.473 7.473 7.667 -0.194 RESID 45 (R): N 114.723 114.723 116.577 -1.854 RESID 45 (R): HA 4.173 4.173 4.371 -0.198 RESID 45 (R): CA 57.406 57.406 56.939 0.467 RESID 45 (R): CB 30.337 30.337 31.220 -0.883 RESID 45 (R): H 7.150 7.150 7.551 -0.401 RESID 46 (N): N 115.919 115.919 116.679 -0.760 RESID 46 (N): HA 5.073 5.073 5.153 -0.080 RESID 46 (N): CA 51.157 51.157 51.262 -0.105 RESID 46 (N): CB 38.631 38.631 39.665 -1.034 RESID 46 (N): H 7.885 7.885 8.020 -0.135 RESID 47 (P): HA 4.732 4.732 4.551 0.181 RESID 47 (P): CA 64.205 64.205 64.141 0.064 RESID 47 (P): CB 31.954 31.954 32.249 -0.295 RESID 48 (K): N 118.494 118.494 116.632 1.862 RESID 48 (K): HA 4.635 4.635 4.495 0.140 RESID 48 (K): CA 55.000 55.000 54.966 0.034 RESID 48 (K): CB 31.427 31.427 32.053 -0.626 RESID 48 (K): H 8.154 8.154 8.073 0.081 RESID 49 (D): N 119.387 119.387 121.414 -2.027 RESID 49 (D): HA 4.690 4.690 4.721 -0.031 RESID 49 (D): CA 52.878 52.878 53.274 -0.396 RESID 49 (D): CB 40.026 40.026 41.877 -1.851 RESID 49 (D): H 7.317 7.317 7.472 -0.155 RESID 50 (A): N 128.206 128.206 129.536 -1.330 RESID 50 (A): HA 4.041 4.041 3.965 0.076 RESID 50 (A): CA 55.564 55.564 55.252 0.312 RESID 50 (A): CB 20.090 20.090 18.434 1.656 RESID 50 (A): H 8.466 8.466 8.248 0.218 RESID 51 (K): N 113.628 113.628 116.834 -3.206 RESID 51 (K): HA 3.877 3.877 4.219 -0.342 RESID 51 (K): CA 59.314 59.314 58.403 0.911 RESID 51 (K): CB 31.320 31.320 30.953 0.367 RESID 51 (K): H 7.985 7.985 8.119 -0.134 RESID 52 (L): N 117.207 117.207 120.312 -3.105 RESID 52 (L): HA 3.672 3.672 3.879 -0.207 RESID 52 (L): CA 57.278 57.278 57.775 -0.497 RESID 52 (L): CB 42.092 42.092 40.824 1.268 RESID 52 (L): H 7.323 7.323 7.575 -0.252 RESID 53 (Y): N 116.167 116.167 117.138 -0.971 RESID 53 (Y): HA 3.878 3.878 4.161 -0.283 RESID 53 (Y): CA 61.573 61.573 61.036 0.537 RESID 53 (Y): CB 38.147 38.147 37.812 0.335 RESID 53 (Y): H 6.955 6.955 7.631 -0.676 RESID 54 (S): N 112.799 112.799 113.690 -0.891 RESID 54 (S): HA 3.976 3.976 4.347 -0.371 RESID 54 (S): CA 61.200 61.200 60.061 1.139 RESID 54 (S): CB 62.184 62.184 62.816 -0.632 RESID 54 (S): H 7.661 7.661 7.832 -0.171 RESID 55 (N): N 119.126 119.126 120.560 -1.434 RESID 55 (N): HA 4.099 4.099 4.251 -0.152 RESID 55 (N): CA 55.241 55.241 55.203 0.038 RESID 55 (N): CB 36.277 36.277 37.750 -1.473 RESID 55 (N): H 7.729 7.729 7.969 -0.240 RESID 56 (R): N 122.589 122.589 118.173 4.416 RESID 56 (R): HA 4.133 4.133 3.948 0.185 RESID 56 (R): CA 61.560 61.560 58.410 3.151 RESID 56 (R): CB 29.069 29.069 29.526 -0.457 RESID 56 (R): H 8.329 8.329 7.291 1.038 RESID 57 (A): N 122.569 122.569 122.326 0.243 RESID 57 (A): HA 4.260 4.260 4.369 -0.109 RESID 57 (A): CA 56.075 56.075 54.763 1.312 RESID 57 (A): CB 19.889 19.889 18.341 1.548 RESID 57 (A): H 8.857 8.857 7.847 1.010 RESID 58 (A): N 120.015 120.015 120.647 -0.632 RESID 58 (A): HA 4.083 4.083 4.177 -0.094 RESID 58 (A): CA 55.050 55.050 54.261 0.789 RESID 58 (A): CB 17.824 17.824 18.016 -0.192 RESID 58 (A): H 7.574 7.574 7.622 -0.048 RESID 59 (C): N 117.074 117.074 117.109 -0.035 RESID 59 (C): HA 4.062 4.062 4.334 -0.272 RESID 59 (C): CA 63.245 63.245 61.958 1.287 RESID 59 (C): CB 26.827 26.827 26.338 0.489 RESID 59 (C): H 7.523 7.523 7.228 0.295 RESID 60 (Y): N 118.554 118.554 120.100 -1.546 RESID 60 (Y): HA 4.287 4.287 4.260 0.027 RESID 60 (Y): CA 60.904 60.904 60.053 0.851 RESID 60 (Y): CB 38.277 38.277 37.463 0.814 RESID 60 (Y): H 8.684 8.684 7.982 0.702 RESID 61 (T): N 116.951 116.951 111.817 5.134 RESID 61 (T): HA 4.264 4.264 2.801 1.463 RESID 61 (T): CA 67.645 67.645 65.540 2.105 RESID 61 (T): CB 67.784 67.784 67.937 -0.153 RESID 61 (T): H 8.572 8.572 8.238 0.334 RESID 62 (K): N 122.578 122.578 121.700 0.878 RESID 62 (K): HA 3.924 3.924 4.178 -0.254 RESID 62 (K): CA 57.206 57.206 57.704 -0.498 RESID 62 (K): CB 30.794 30.794 32.252 -1.458 RESID 62 (K): H 7.410 7.410 7.804 -0.394 RESID 63 (L): N 117.404 117.404 117.703 -0.299 RESID 63 (L): HA 4.216 4.216 4.346 -0.130 RESID 63 (L): CA 54.045 54.045 54.636 -0.591 RESID 63 (L): CB 41.643 41.643 42.548 -0.905 RESID 63 (L): H 7.397 7.397 7.774 -0.377 RESID 64 (L): N 113.668 113.668 115.230 -1.562 RESID 64 (L): HA 2.970 2.970 4.291 -1.321 RESID 64 (L): CA 54.818 54.818 56.521 -1.703 RESID 64 (L): CB 37.251 37.251 39.083 -1.832 RESID 64 (L): H 7.457 7.457 7.761 -0.304 RESID 65 (E): N 120.636 120.636 119.934 0.702 RESID 65 (E): HA 4.403 4.403 4.486 -0.083 RESID 65 (E): CA 53.230 53.230 55.031 -1.801 RESID 65 (E): CB 27.090 27.090 28.204 -1.114 RESID 65 (E): H 8.085 8.085 8.214 -0.129 RESID 66 (F): N 118.292 118.292 120.097 -1.805 RESID 66 (F): HA 4.026 4.026 4.088 -0.062 RESID 66 (F): CA 60.989 60.989 62.366 -1.377 RESID 66 (F): CB 38.283 38.283 38.836 -0.553 RESID 66 (F): H 6.812 6.812 7.746 -0.934 RESID 67 (Q): N 117.166 117.166 117.462 -0.296 RESID 67 (Q): HA 3.983 3.983 4.035 -0.052 RESID 67 (Q): CA 58.678 58.678 58.767 -0.089 RESID 67 (Q): CB 26.844 26.844 27.872 -1.028 RESID 67 (Q): H 8.589 8.589 8.599 -0.010 RESID 68 (L): N 119.871 119.871 119.390 0.481 RESID 68 (L): HA 3.766 3.766 3.984 -0.218 RESID 68 (L): CA 57.475 57.475 56.890 0.585 RESID 68 (L): CB 38.020 38.020 40.915 -2.895 RESID 68 (L): H 7.422 7.422 7.907 -0.485 RESID 69 (A): N 121.380 121.380 122.128 -0.748 RESID 69 (A): HA 4.133 4.133 4.187 -0.054 RESID 69 (A): CA 55.828 55.828 54.992 0.835 RESID 69 (A): CB 18.507 18.507 18.418 0.089 RESID 69 (A): H 7.871 7.871 7.543 0.328 RESID 70 (L): N 118.569 118.569 118.963 -0.394 RESID 70 (L): HA 3.814 3.814 3.965 -0.151 RESID 70 (L): CA 58.579 58.579 57.873 0.706 RESID 70 (L): CB 40.926 40.926 41.813 -0.887 RESID 70 (L): H 8.519 8.519 8.271 0.248 RESID 71 (K): N 119.700 119.700 118.141 1.559 RESID 71 (K): HA 3.977 3.977 3.918 0.059 RESID 71 (K): CA 59.195 59.195 59.265 -0.070 RESID 71 (K): H 7.619 7.619 7.500 0.119 RESID 72 (D): N 121.506 121.506 120.930 0.576 RESID 72 (D): HA 4.614 4.614 4.453 0.161 RESID 72 (D): CA 57.293 57.293 57.361 -0.068 RESID 72 (D): CB 39.982 39.982 40.721 -0.739 RESID 72 (D): H 7.460 7.460 8.444 -0.984 RESID 73 (C): N 118.302 118.302 118.407 -0.105 RESID 73 (C): HA 3.834 3.834 4.709 -0.875 RESID 73 (C): CA 64.687 64.687 60.296 4.391 RESID 73 (C): CB 26.546 26.546 27.298 -0.752 RESID 73 (C): H 8.366 8.366 7.732 0.634 RESID 74 (E): N 117.660 117.660 120.096 -2.436 RESID 74 (E): HA 3.901 3.901 4.111 -0.210 RESID 74 (E): CA 58.213 58.213 58.947 -0.734 RESID 74 (E): CB 28.016 28.016 29.422 -1.406 RESID 74 (E): H 8.244 8.244 8.093 0.151 RESID 75 (E): N 119.807 119.807 118.362 1.445 RESID 75 (E): HA 3.893 3.893 4.182 -0.289 RESID 75 (E): CA 58.149 58.149 58.316 -0.167 RESID 75 (E): CB 26.674 26.674 29.859 -3.185 RESID 75 (E): H 7.394 7.394 8.038 -0.644 RESID 76 (C): N 118.342 118.342 116.388 1.954 RESID 76 (C): HA 3.841 3.841 3.970 -0.129 RESID 76 (C): CA 64.303 64.303 61.330 2.974 RESID 76 (C): CB 26.371 26.371 27.894 -1.523 RESID 76 (C): H 7.852 7.852 7.762 0.090 RESID 77 (I): N 117.728 117.728 121.674 -3.946 RESID 77 (I): HA 3.480 3.480 4.268 -0.788 RESID 77 (I): CA 64.209 64.209 63.760 0.449 RESID 77 (I): CB 38.549 38.549 37.870 0.679 RESID 77 (I): H 7.897 7.897 7.568 0.329 RESID 78 (Q): N 117.037 117.037 117.200 -0.163 RESID 78 (Q): HA 3.905 3.905 4.151 -0.246 RESID 78 (Q): CA 58.214 58.214 57.652 0.562 RESID 78 (Q): CB 28.350 28.350 28.824 -0.474 RESID 78 (Q): H 7.655 7.655 7.708 -0.053 RESID 79 (L): N 118.180 118.180 118.174 0.006 RESID 79 (L): HA 4.095 4.095 4.279 -0.184 RESID 79 (L): CA 56.515 56.515 56.199 0.316 RESID 79 (L): CB 44.044 44.044 43.277 0.767 RESID 79 (L): H 8.021 8.021 7.369 0.652 RESID 80 (E): N 117.250 117.250 117.548 -0.298 RESID 80 (E): HA 4.836 4.836 4.656 0.180 RESID 80 (E): CA 53.542 53.542 53.352 0.190 RESID 80 (E): CB 30.779 30.779 31.332 -0.554 RESID 80 (E): H 8.403 8.403 7.632 0.771 RESID 81 (P): HA 4.866 4.866 4.827 0.039 RESID 81 (P): CA 64.745 64.745 64.754 -0.009 RESID 81 (P): CB 31.752 31.752 32.697 -0.945 RESID 82 (T): N 107.443 107.443 111.499 -4.056 RESID 82 (T): HA 4.607 4.607 4.292 0.315 RESID 82 (T): CA 61.139 61.139 60.785 0.354 RESID 82 (T): CB 68.785 68.785 68.563 0.222 RESID 82 (T): H 8.129 8.129 8.107 0.022 RESID 83 (F): N 123.490 123.490 120.153 3.337 RESID 83 (F): HA 5.130 5.130 4.605 0.525 RESID 83 (F): CA 55.712 55.712 55.862 -0.150 RESID 83 (F): CB 38.263 38.263 38.675 -0.412 RESID 83 (F): H 8.022 8.022 7.726 0.296 RESID 84 (I): N 131.837 131.837 125.031 6.806 RESID 84 (I): HA 3.950 3.950 3.581 0.369 RESID 84 (I): CA 64.230 64.230 64.028 0.202 RESID 84 (I): CB 37.969 37.969 37.924 0.045 RESID 84 (I): H 8.955 8.955 8.514 0.441 RESID 85 (K): N 115.465 115.465 120.560 -5.095 RESID 85 (K): HA 4.458 4.458 4.149 0.309 RESID 85 (K): CA 56.336 56.336 59.245 -2.909 RESID 85 (K): CB 31.481 31.481 31.609 -0.128 RESID 85 (K): H 6.000 6.000 8.552 -2.552 RESID 86 (G): N 103.958 103.958 106.412 -2.454 RESID 86 (G): CA 48.161 48.161 46.798 1.363 RESID 86 (G): H 6.966 6.966 8.429 -1.463 RESID 87 (Y): N 115.851 115.851 121.098 -5.247 RESID 87 (Y): HA 3.940 3.940 4.089 -0.149 RESID 87 (Y): CA 60.197 60.197 60.528 -0.331 RESID 87 (Y): CB 38.233 38.233 37.812 0.421 RESID 87 (Y): H 6.814 6.814 7.386 -0.572 RESID 88 (T): N 109.840 109.840 112.972 -3.132 RESID 88 (T): HA 4.328 4.328 4.136 0.192 RESID 88 (T): CA 66.353 66.353 65.806 0.547 RESID 88 (T): CB 66.371 66.371 68.475 -2.104 RESID 88 (T): H 8.318 8.318 7.723 0.595 RESID 89 (R): N 121.855 121.855 119.213 2.642 RESID 89 (R): HA 4.077 4.077 4.298 -0.221 RESID 89 (R): CA 59.029 59.029 57.696 1.333 RESID 89 (R): CB 29.273 29.273 29.537 -0.264 RESID 89 (R): H 8.320 8.320 7.571 0.749 RESID 90 (K): N 124.436 124.436 121.041 3.395 RESID 90 (K): HA 3.929 3.929 4.060 -0.131 RESID 90 (K): CA 59.862 59.862 58.535 1.327 RESID 90 (K): H 7.379 7.379 8.337 -0.958 RESID 91 (A): N 121.179 121.179 120.502 0.677 RESID 91 (A): HA 3.492 3.492 3.902 -0.410 RESID 91 (A): CA 55.053 55.053 54.767 0.286 RESID 91 (A): CB 15.445 15.445 17.662 -2.217 RESID 91 (A): H 8.460 8.460 7.741 0.719 RESID 92 (A): N 118.165 118.165 121.069 -2.904 RESID 92 (A): HA 4.124 4.124 4.271 -0.147 RESID 92 (A): CA 54.867 54.867 54.771 0.096 RESID 92 (A): CB 18.020 18.020 18.593 -0.573 RESID 92 (A): H 7.871 7.871 7.681 0.190 RESID 93 (A): N 123.065 123.065 121.552 1.513 RESID 93 (A): HA 3.990 3.990 4.459 -0.469 RESID 93 (A): CA 55.337 55.337 54.729 0.608 RESID 93 (A): CB 16.621 16.621 18.582 -1.961 RESID 93 (A): H 7.649 7.649 7.692 -0.043 RESID 94 (L): N 117.762 117.762 119.957 -2.195 RESID 94 (L): HA 4.116 4.116 3.862 0.254 RESID 94 (L): CA 57.650 57.650 57.460 0.190 RESID 94 (L): CB 41.802 41.802 41.383 0.419 RESID 94 (L): H 7.847 7.847 8.074 -0.227 RESID 95 (E): N 121.139 121.139 119.307 1.832 RESID 95 (E): HA 3.355 3.355 4.150 -0.795 RESID 95 (E): CA 59.128 59.128 59.596 -0.468 RESID 95 (E): CB 29.393 29.393 29.662 -0.269 RESID 95 (E): H 8.971 8.971 8.315 0.656 RESID 96 (A): N 124.630 124.630 119.790 4.840 RESID 96 (A): HA 3.951 3.951 4.133 -0.182 RESID 96 (A): CA 54.572 54.572 53.795 0.777 RESID 96 (A): CB 17.359 17.359 18.459 -1.100 RESID 96 (A): H 7.890 7.890 7.756 0.134 RESID 97 (M): N 115.484 115.484 116.672 -1.188 RESID 97 (M): HA 3.714 3.714 4.413 -0.699 RESID 97 (M): CA 56.071 56.071 53.870 2.201 RESID 97 (M): CB 33.654 33.654 32.368 1.286 RESID 97 (M): H 7.155 7.155 7.418 -0.263 RESID 98 (K): N 112.882 112.882 114.559 -1.677 RESID 98 (K): HA 2.730 2.730 3.153 -0.423 RESID 98 (K): CA 56.752 56.752 57.325 -0.573 RESID 98 (K): CB 28.120 28.120 29.202 -1.082 RESID 98 (K): H 7.597 7.597 7.441 0.156 RESID 99 (D): N 120.642 120.642 120.572 0.070 RESID 99 (D): HA 4.837 4.837 4.716 0.121 RESID 99 (D): CA 50.762 50.762 53.257 -2.495 RESID 99 (D): CB 37.679 37.679 39.037 -1.358 RESID 99 (D): H 7.888 7.888 7.937 -0.049 RESID 100 (Y): N 117.948 117.948 119.488 -1.540 RESID 100 (Y): HA 3.945 3.945 4.135 -0.190 RESID 100 (Y): CA 61.934 61.934 60.750 1.184 RESID 100 (Y): CB 37.639 37.639 37.258 0.381 RESID 100 (Y): H 6.984 6.984 7.109 -0.125 RESID 101 (T): N 113.752 113.752 109.315 4.437 RESID 101 (T): HA 4.008 4.008 4.090 -0.082 RESID 101 (T): CA 65.857 65.857 65.305 0.552 RESID 101 (T): CB 67.689 67.689 68.232 -0.543 RESID 101 (T): H 8.543 8.543 8.439 0.104 RESID 102 (K): N 120.641 120.641 121.221 -0.580 RESID 102 (K): HA 4.142 4.142 4.511 -0.369 RESID 102 (K): CA 59.086 59.086 57.540 1.546 RESID 102 (K): CB 32.179 32.179 31.980 0.199 RESID 102 (K): H 7.348 7.348 7.673 -0.325 RESID 103 (A): N 120.302 120.302 123.578 -3.276 RESID 103 (A): HA 3.665 3.665 3.850 -0.185 RESID 103 (A): CA 55.656 55.656 55.351 0.305 RESID 103 (A): CB 18.889 18.889 18.499 0.390 RESID 103 (A): H 8.344 8.344 8.293 0.051 RESID 104 (M): N 116.430 116.430 114.683 1.747 RESID 104 (M): HA 3.939 3.939 4.537 -0.598 RESID 104 (M): CA 61.020 61.020 59.215 1.805 RESID 104 (M): CB 33.904 33.904 32.391 1.513 RESID 104 (M): H 8.375 8.375 8.305 0.070 RESID 105 (D): N 117.449 117.449 120.652 -3.203 RESID 105 (D): HA 4.510 4.510 4.518 -0.008 RESID 105 (D): CA 57.113 57.113 57.392 -0.279 RESID 105 (D): CB 40.209 40.209 40.320 -0.111 RESID 105 (D): H 7.319 7.319 8.017 -0.698 RESID 106 (V): N 121.168 121.168 120.156 1.012 RESID 106 (V): HA 3.750 3.750 3.757 -0.007 RESID 106 (V): CA 65.980 65.980 65.388 0.592 RESID 106 (V): CB 30.761 30.761 31.257 -0.496 RESID 106 (V): H 7.825 7.825 7.541 0.284 RESID 107 (Y): N 120.714 120.714 119.596 1.118 RESID 107 (Y): HA 4.271 4.271 4.266 0.005 RESID 107 (Y): CA 62.453 62.453 61.325 1.128 RESID 107 (Y): CB 38.154 38.154 37.329 0.825 RESID 107 (Y): H 9.215 9.215 8.495 0.720 RESID 108 (Q): N 117.293 117.293 118.785 -1.492 RESID 108 (Q): HA 3.833 3.833 3.955 -0.122 RESID 108 (Q): CA 58.702 58.702 59.006 -0.304 RESID 108 (Q): CB 28.245 28.245 28.388 -0.143 RESID 108 (Q): H 8.605 8.605 8.086 0.519 RESID 109 (K): N 120.342 120.342 118.591 1.751 RESID 109 (K): HA 4.002 4.002 4.090 -0.088 RESID 109 (K): CA 58.537 58.537 58.388 0.149 RESID 109 (K): CB 31.022 31.022 32.071 -1.049 RESID 109 (K): H 7.571 7.571 7.995 -0.424 RESID 110 (A): N 119.851 119.851 122.491 -2.640 RESID 110 (A): HA 3.779 3.779 3.855 -0.076 RESID 110 (A): CA 55.052 55.052 55.094 -0.042 RESID 110 (A): CB 17.688 17.688 18.389 -0.701 RESID 110 (A): H 7.693 7.693 7.932 -0.239 RESID 111 (L): N 117.859 117.859 117.258 0.601 RESID 111 (L): HA 4.077 4.077 4.202 -0.125 RESID 111 (L): CA 56.211 56.211 56.859 -0.649 RESID 111 (L): CB 41.809 41.809 41.968 -0.159 RESID 111 (L): H 7.811 7.811 8.061 -0.250 RESID 112 (D): N 118.421 118.421 117.928 0.493 RESID 112 (D): HA 4.251 4.251 4.438 -0.187 RESID 112 (D): CA 55.762 55.762 56.342 -0.580 RESID 112 (D): CB 39.195 39.195 41.188 -1.993 RESID 112 (D): H 8.099 8.099 7.776 0.323 RESID 113 (L): N 120.299 120.299 119.180 1.119 RESID 113 (L): HA 4.157 4.157 4.091 0.066 RESID 113 (L): CA 56.534 56.534 56.617 -0.083 RESID 113 (L): CB 42.479 42.479 42.415 0.064 RESID 113 (L): H 7.319 7.319 7.499 -0.180 RESID 114 (D): N 118.196 118.196 113.294 4.902 RESID 114 (D): HA 4.638 4.638 4.780 -0.142 RESID 114 (D): CA 53.188 53.188 53.614 -0.426 RESID 114 (D): CB 41.267 41.267 42.901 -1.634 RESID 114 (D): H 8.190 8.190 7.644 0.546 RESID 115 (S): N 121.421 121.421 118.303 3.118 RESID 115 (S): HA 4.272 4.272 4.118 0.154 RESID 115 (S): CA 60.133 60.133 61.494 -1.361 RESID 115 (S): CB 62.791 62.791 63.206 -0.415 RESID 115 (S): H 8.775 8.775 8.762 0.013 RESID 116 (S): N 116.860 116.860 117.903 -1.043 RESID 116 (S): HA 4.481 4.481 4.186 0.295 RESID 116 (S): CA 57.961 57.961 61.449 -3.488 RESID 116 (S): CB 63.960 63.960 62.923 1.037 RESID 116 (S): H 8.404 8.404 8.340 0.064 RESID 117 (C): N 121.814 121.814 119.492 2.322 RESID 117 (C): HA 4.311 4.311 4.389 -0.078 RESID 117 (C): CA 58.972 58.972 58.540 0.432 RESID 117 (C): CB 25.866 25.866 26.716 -0.851 RESID 117 (C): H 7.401 7.401 7.708 -0.307 RESID 118 (K): N 105.939 105.939 121.034 -15.095 RESID 118 (K): HA 3.972 3.972 3.890 0.082 RESID 118 (K): CA 58.867 58.867 58.969 -0.102 RESID 118 (K): CB 32.356 32.356 31.464 0.892 RESID 118 (K): H 8.647 8.647 8.067 0.580 RESID 119 (E): N 117.724 117.724 117.761 -0.037 RESID 119 (E): HA 4.131 4.131 4.070 0.061 RESID 119 (E): CA 59.000 59.000 58.981 0.019 RESID 119 (E): CB 29.472 29.472 28.964 0.508 RESID 119 (E): H 8.998 8.998 8.177 0.821 RESID 120 (A): N 120.855 120.855 121.180 -0.325 RESID 120 (A): HA 4.368 4.368 4.379 -0.011 RESID 120 (A): CA 53.306 53.306 53.941 -0.634 RESID 120 (A): CB 18.113 18.113 18.775 -0.662 RESID 120 (A): H 7.494 7.494 8.113 -0.619 RESID 121 (A): N 123.265 123.265 121.669 1.596 RESID 121 (A): HA 3.995 3.995 3.964 0.031 RESID 121 (A): CA 54.792 54.792 54.767 0.024 RESID 121 (A): CB 17.804 17.804 18.317 -0.513 RESID 121 (A): H 7.914 7.914 7.467 0.447 RESID 122 (D): N 118.732 118.732 118.128 0.604 RESID 122 (D): HA 4.271 4.271 4.366 -0.095 RESID 122 (D): CA 56.242 56.242 57.211 -0.969 RESID 122 (D): CB 39.115 39.115 40.833 -1.718 RESID 122 (D): H 8.964 8.964 7.857 1.107 RESID 123 (G): N 108.568 108.568 106.786 1.782 RESID 123 (G): CA 46.614 46.614 46.472 0.142 RESID 123 (G): H 7.572 7.572 7.429 0.143 RESID 124 (Y): N 122.944 122.944 122.935 0.009 RESID 124 (Y): HA 3.614 3.614 3.418 0.196 RESID 124 (Y): CA 63.184 63.184 60.630 2.554 RESID 124 (Y): CB 37.897 37.897 38.076 -0.179 RESID 124 (Y): H 8.162 8.162 7.581 0.581 RESID 125 (Q): N 115.988 115.988 117.213 -1.225 RESID 125 (Q): HA 3.875 3.875 3.635 0.240 RESID 125 (Q): CA 58.620 58.620 58.762 -0.142 RESID 125 (Q): CB 28.137 28.137 27.671 0.466 RESID 125 (Q): H 7.510 7.510 7.665 -0.155 RESID 126 (R): N 118.626 118.626 118.892 -0.266 RESID 126 (R): HA 3.933 3.933 3.975 -0.042 RESID 126 (R): CA 59.817 59.817 58.930 0.887 RESID 126 (R): CB 31.092 31.092 29.794 1.298 RESID 126 (R): H 8.139 8.139 7.735 0.404 RESID 127 (C): N 116.985 116.985 116.421 0.564 RESID 127 (C): HA 3.889 3.889 4.096 -0.207 RESID 127 (C): CA 63.963 63.963 62.890 1.073 RESID 127 (C): CB 27.766 27.766 28.212 -0.446 RESID 127 (C): H 8.097 8.097 7.730 0.367 RESID 128 (M): N 120.493 120.493 119.681 0.812 RESID 128 (M): HA 3.989 3.989 3.848 0.141 RESID 128 (M): CA 58.420 58.420 58.604 -0.184 RESID 128 (M): CB 31.539 31.539 31.816 -0.277 RESID 128 (M): H 8.163 8.163 7.885 0.278 RESID 129 (M): N 115.583 115.583 116.251 -0.668 RESID 129 (M): HA 4.211 4.211 4.253 -0.042 RESID 129 (M): CA 56.677 56.677 57.501 -0.824 RESID 129 (M): CB 31.951 31.951 32.627 -0.676 RESID 129 (M): H 7.723 7.723 7.467 0.256 RESID 130 (A): N 121.061 121.061 120.260 0.801 RESID 130 (A): HA 3.908 3.908 3.951 -0.043 RESID 130 (A): CA 53.080 53.080 53.909 -0.829 RESID 130 (A): CB 16.504 16.504 18.032 -1.528 RESID 130 (A): H 7.458 7.458 7.174 0.284 RESID 131 (Q): N 114.560 114.560 115.542 -0.982 RESID 131 (Q): HA 4.006 4.006 4.184 -0.178 RESID 131 (Q): CA 56.803 56.803 57.646 -0.843 RESID 131 (Q): CB 29.105 29.105 29.158 -0.053 RESID 131 (Q): H 7.214 7.214 7.240 -0.026 RESID 132 (Y): N 117.856 117.856 117.985 -0.129 RESID 132 (Y): HA 4.642 4.642 4.706 -0.064 RESID 132 (Y): CA 57.558 57.558 55.281 2.277 RESID 132 (Y): CB 38.312 38.312 36.724 1.588 RESID 132 (Y): H 7.545 7.545 7.267 0.278 N HA C CA CB H RESID 3 (H): 0.629 0.386 ----- ----- 0.204 -0.206 RESID 4 (H): 0.776 0.139 ----- -2.202 -1.991 0.143 RESID 5 (H): 0.065 0.031 ----- -0.474 -0.680 0.760 RESID 6 (H): -1.571 -0.283 ----- -0.959 -1.471 -0.030 RESID 7 (H): -0.946 -0.054 ----- -0.836 -2.471 -0.037 RESID 8 (H): 0.479 -0.246 ----- -1.059 -2.304 0.192 RESID 9 (S): 1.282 -0.320 ----- -0.579 -0.896 0.021 RESID 10 (H): 1.251 -0.397 ----- ----- ----- 0.554 RESID 11 (M): 5.041 0.221 ----- -2.914 0.215 -0.040 RESID 12 (N): 3.466 -0.099 ----- 0.982 -0.095 0.507 RESID 13 (P): ----- 0.267 ----- -0.736 -0.441 ----- RESID 14 (D): 4.746 -0.086 ----- 0.370 -2.227 0.627 RESID 15 (L): -2.671 -0.006 ----- -1.347 -0.584 -0.562 RESID 16 (A): 1.128 0.022 ----- -0.963 -0.695 0.334 RESID 17 (L): 3.753 -0.249 ----- -0.969 -0.534 0.166 RESID 18 (M): 0.119 0.013 ----- -0.556 0.471 0.263 RESID 19 (V): 0.373 0.062 ----- -1.803 0.024 0.293 RESID 20 (K): 4.772 -0.182 ----- -0.809 0.244 0.418 RESID 21 (N): -0.889 0.088 ----- -1.934 -0.438 0.510 RESID 22 (K): 2.379 -0.335 ----- -0.478 -0.200 0.891 RESID 23 (G): -0.632 ----- ----- 0.598 ----- 0.005 RESID 24 (N): 0.267 -0.227 ----- 0.285 -1.384 0.047 RESID 25 (E): 0.810 -0.038 ----- -0.239 -0.390 0.172 RESID 26 (C): -1.826 0.028 ----- -0.035 -0.241 0.257 RESID 27 (F): 0.816 -0.722 ----- 0.707 0.962 0.993 RESID 28 (Q): 0.035 0.050 ----- 0.172 -0.072 0.668 RESID 29 (K): -1.227 0.041 ----- 0.381 0.068 0.033 RESID 30 (G): 0.085 ----- ----- 0.012 ----- 0.067 RESID 31 (D): 0.525 -0.103 ----- -2.297 -4.254 0.303 RESID 32 (Y): -1.833 -1.283 ----- 1.201 ----- -1.410 RESID 33 (P): ----- -0.109 ----- 0.790 -0.367 ----- RESID 34 (Q): -2.206 -0.094 ----- -0.081 0.668 -0.748 RESID 35 (A): -0.832 0.049 ----- 0.583 0.313 -0.004 RESID 36 (M): -0.824 -0.345 ----- 0.906 -1.917 0.839 RESID 37 (K): 2.543 -0.093 ----- -0.053 0.196 0.092 RESID 38 (H): -0.770 0.042 ----- -0.831 -1.543 -0.027 RESID 39 (Y): -0.170 0.054 ----- 0.202 -0.540 1.502 RESID 40 (T): 0.161 0.023 ----- 0.298 0.063 0.655 RESID 41 (E): 1.623 -0.074 ----- -0.254 -0.287 -0.386 RESID 42 (A): -0.033 -0.161 ----- 0.486 -0.287 0.875 RESID 43 (I): 5.011 -0.653 ----- 0.858 0.695 0.668 RESID 44 (K): -0.044 -0.212 ----- 0.882 0.085 -0.194 RESID 45 (R): -1.854 -0.198 ----- 0.467 -0.883 -0.401 RESID 46 (N): -0.760 -0.080 ----- -0.105 -1.034 -0.135 RESID 47 (P): ----- 0.181 ----- 0.064 -0.295 ----- RESID 48 (K): 1.862 0.140 ----- 0.034 -0.626 0.081 RESID 49 (D): -2.027 -0.031 ----- -0.396 -1.851 -0.155 RESID 50 (A): -1.330 0.076 ----- 0.312 1.656 0.218 RESID 51 (K): -3.206 -0.342 ----- 0.911 0.367 -0.134 RESID 52 (L): -3.105 -0.207 ----- -0.497 1.268 -0.252 RESID 53 (Y): -0.971 -0.283 ----- 0.537 0.335 -0.676 RESID 54 (S): -0.891 -0.371 ----- 1.139 -0.632 -0.171 RESID 55 (N): -1.434 -0.152 ----- 0.038 -1.473 -0.240 RESID 56 (R): 4.416 0.185 ----- 3.151 -0.457 1.038 RESID 57 (A): 0.243 -0.109 ----- 1.312 1.548 1.010 RESID 58 (A): -0.632 -0.094 ----- 0.789 -0.192 -0.048 RESID 59 (C): -0.035 -0.272 ----- 1.287 0.489 0.295 RESID 60 (Y): -1.546 0.027 ----- 0.851 0.814 0.702 RESID 61 (T): 5.134 1.463 ----- 2.105 -0.153 0.334 RESID 62 (K): 0.878 -0.254 ----- -0.498 -1.458 -0.394 RESID 63 (L): -0.299 -0.130 ----- -0.591 -0.905 -0.377 RESID 64 (L): -1.562 -1.321 ----- -1.703 -1.832 -0.304 RESID 65 (E): 0.702 -0.083 ----- -1.801 -1.114 -0.129 RESID 66 (F): -1.805 -0.062 ----- -1.377 -0.553 -0.934 RESID 67 (Q): -0.296 -0.052 ----- -0.089 -1.028 -0.010 RESID 68 (L): 0.481 -0.218 ----- 0.585 -2.895 -0.485 RESID 69 (A): -0.748 -0.054 ----- 0.835 0.089 0.328 RESID 70 (L): -0.394 -0.151 ----- 0.706 -0.887 0.248 RESID 71 (K): 1.559 0.059 ----- -0.070 ----- 0.119 RESID 72 (D): 0.576 0.161 ----- -0.068 -0.739 -0.984 RESID 73 (C): -0.105 -0.875 ----- 4.391 -0.752 0.634 RESID 74 (E): -2.436 -0.210 ----- -0.734 -1.406 0.151 RESID 75 (E): 1.445 -0.289 ----- -0.167 -3.185 -0.644 RESID 76 (C): 1.954 -0.129 ----- 2.974 -1.523 0.090 RESID 77 (I): -3.946 -0.788 ----- 0.449 0.679 0.329 RESID 78 (Q): -0.163 -0.246 ----- 0.562 -0.474 -0.053 RESID 79 (L): 0.006 -0.184 ----- 0.316 0.767 0.652 RESID 80 (E): -0.298 0.180 ----- 0.190 -0.554 0.771 RESID 81 (P): ----- 0.039 ----- -0.009 -0.945 ----- RESID 82 (T): -4.056 0.315 ----- 0.354 0.222 0.022 RESID 83 (F): 3.337 0.525 ----- -0.150 -0.412 0.296 RESID 84 (I): 6.806 0.369 ----- 0.202 0.045 0.441 RESID 85 (K): -5.095 0.309 ----- -2.909 -0.128 -2.552 RESID 86 (G): -2.454 ----- ----- 1.363 ----- -1.463 RESID 87 (Y): -5.247 -0.149 ----- -0.331 0.421 -0.572 RESID 88 (T): -3.132 0.192 ----- 0.547 -2.104 0.595 RESID 89 (R): 2.642 -0.221 ----- 1.333 -0.264 0.749 RESID 90 (K): 3.395 -0.131 ----- 1.327 ----- -0.958 RESID 91 (A): 0.677 -0.410 ----- 0.286 -2.217 0.719 RESID 92 (A): -2.904 -0.147 ----- 0.096 -0.573 0.190 RESID 93 (A): 1.513 -0.469 ----- 0.608 -1.961 -0.043 RESID 94 (L): -2.195 0.254 ----- 0.190 0.419 -0.227 RESID 95 (E): 1.832 -0.795 ----- -0.468 -0.269 0.656 RESID 96 (A): 4.840 -0.182 ----- 0.777 -1.100 0.134 RESID 97 (M): -1.188 -0.699 ----- 2.201 1.286 -0.263 RESID 98 (K): -1.677 -0.423 ----- -0.573 -1.082 0.156 RESID 99 (D): 0.070 0.121 ----- -2.495 -1.358 -0.049 RESID 100 (Y): -1.540 -0.190 ----- 1.184 0.381 -0.125 RESID 101 (T): 4.437 -0.082 ----- 0.552 -0.543 0.104 RESID 102 (K): -0.580 -0.369 ----- 1.546 0.199 -0.325 RESID 103 (A): -3.276 -0.185 ----- 0.305 0.390 0.051 RESID 104 (M): 1.747 -0.598 ----- 1.805 1.513 0.070 RESID 105 (D): -3.203 -0.008 ----- -0.279 -0.111 -0.698 RESID 106 (V): 1.012 -0.007 ----- 0.592 -0.496 0.284 RESID 107 (Y): 1.118 0.005 ----- 1.128 0.825 0.720 RESID 108 (Q): -1.492 -0.122 ----- -0.304 -0.143 0.519 RESID 109 (K): 1.751 -0.088 ----- 0.149 -1.049 -0.424 RESID 110 (A): -2.640 -0.076 ----- -0.042 -0.701 -0.239 RESID 111 (L): 0.601 -0.125 ----- -0.649 -0.159 -0.250 RESID 112 (D): 0.493 -0.187 ----- -0.580 -1.993 0.323 RESID 113 (L): 1.119 0.066 ----- -0.083 0.064 -0.180 RESID 114 (D): 4.902 -0.142 ----- -0.426 -1.634 0.546 RESID 115 (S): 3.118 0.154 ----- -1.361 -0.415 0.013 RESID 116 (S): -1.043 0.295 ----- -3.488 1.037 0.064 RESID 117 (C): 2.322 -0.078 ----- 0.432 -0.851 -0.307 RESID 118 (K): -15.095 0.082 ----- -0.102 0.892 0.580 RESID 119 (E): -0.037 0.061 ----- 0.019 0.508 0.821 RESID 120 (A): -0.325 -0.011 ----- -0.634 -0.662 -0.619 RESID 121 (A): 1.596 0.031 ----- 0.024 -0.513 0.447 RESID 122 (D): 0.604 -0.095 ----- -0.969 -1.718 1.107 RESID 123 (G): 1.782 ----- ----- 0.142 ----- 0.143 RESID 124 (Y): 0.009 0.196 ----- 2.554 -0.179 0.581 RESID 125 (Q): -1.225 0.240 ----- -0.142 0.466 -0.155 RESID 126 (R): -0.266 -0.042 ----- 0.887 1.298 0.404 RESID 127 (C): 0.564 -0.207 ----- 1.073 -0.446 0.367 RESID 128 (M): 0.812 0.141 ----- -0.184 -0.277 0.278 RESID 129 (M): -0.668 -0.042 ----- -0.824 -0.676 0.256 RESID 130 (A): 0.801 -0.043 ----- -0.829 -1.528 0.284 RESID 131 (Q): -0.982 -0.178 ----- -0.843 -0.053 -0.026 RESID 132 (Y): -0.129 -0.064 ----- 2.277 1.588 0.278 DATA CS_STAT_INFO N RMS: 2.581 ppm Count: 127 Average Difference: -0.061 +/- 2.591 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 136 Average Difference: 0.117 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 129 Average Difference: -0.062 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.122 ppm Count: 122 Average Difference: 0.459 +/- 1.028 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 127 Average Difference: -0.097 +/- 0.549 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 109.504 0.482 RESID 2 (G): CA 44.810 44.810 44.944 -0.134 RESID 2 (G): H 8.520 8.520 8.321 0.199 RESID 3 (H): N 117.442 117.442 119.177 -1.735 RESID 3 (H): HA 4.620 4.620 4.603 0.017 RESID 3 (H): CB 28.428 28.428 30.445 -2.017 RESID 3 (H): H 8.406 8.406 7.978 0.428 RESID 4 (H): N 118.932 118.932 117.995 0.937 RESID 4 (H): HA 4.628 4.628 4.533 0.095 RESID 4 (H): CA 54.907 54.907 56.659 -1.752 RESID 4 (H): CB 28.198 28.198 30.627 -2.429 RESID 4 (H): H 8.552 8.552 8.266 0.286 RESID 5 (H): N 119.580 119.580 120.336 -0.756 RESID 5 (H): HA 4.648 4.648 4.396 0.252 RESID 5 (H): CA 55.133 55.133 56.536 -1.403 RESID 5 (H): CB 28.761 28.761 29.744 -0.983 RESID 5 (H): H 8.615 8.615 8.076 0.539 RESID 6 (H): N 121.369 121.369 125.422 -4.053 RESID 6 (H): HA 4.648 4.648 4.638 0.010 RESID 6 (H): CA 54.949 54.949 54.449 0.500 RESID 6 (H): CB 29.100 29.100 29.567 -0.467 RESID 6 (H): H 8.732 8.732 8.139 0.593 RESID 7 (H): N 120.276 120.276 125.089 -4.813 RESID 7 (H): HA 4.642 4.642 4.272 0.370 RESID 7 (H): CA 55.147 55.147 55.840 -0.693 RESID 7 (H): CB 28.825 28.825 30.836 -2.011 RESID 7 (H): H 8.708 8.708 8.563 0.145 RESID 8 (H): N 120.007 120.007 122.729 -2.722 RESID 8 (H): HA 4.696 4.696 4.332 0.364 RESID 8 (H): CA 54.861 54.861 56.455 -1.594 RESID 8 (H): CB 28.696 28.696 29.255 -0.558 RESID 8 (H): H 8.708 8.708 7.846 0.862 RESID 9 (S): N 117.977 117.977 120.957 -2.980 RESID 9 (S): HA 4.404 4.404 4.277 0.127 RESID 9 (S): CA 57.718 57.718 57.103 0.615 RESID 9 (S): CB 63.246 63.246 65.036 -1.790 RESID 9 (S): H 8.535 8.535 7.984 0.551 RESID 10 (H): N 120.441 120.441 118.904 1.537 RESID 10 (H): HA 4.695 4.695 4.550 0.145 RESID 10 (H): H 8.744 8.744 8.379 0.365 RESID 11 (M): N 122.004 122.004 118.172 3.832 RESID 11 (M): HA 4.427 4.427 4.232 0.195 RESID 11 (M): CA 54.665 54.665 57.438 -2.773 RESID 11 (M): CB 32.913 32.913 32.514 0.399 RESID 11 (M): H 8.443 8.443 8.472 -0.029 RESID 12 (N): N 121.852 121.852 116.360 5.492 RESID 12 (N): HA 4.937 4.937 4.802 0.135 RESID 12 (N): CA 51.380 51.380 51.723 -0.343 RESID 12 (N): CB 38.313 38.313 38.756 -0.443 RESID 12 (N): H 8.631 8.631 8.171 0.460 RESID 13 (P): HA 4.360 4.360 4.376 -0.016 RESID 13 (P): CA 63.149 63.149 64.078 -0.929 RESID 13 (P): CB 31.752 31.752 32.139 -0.387 RESID 14 (D): N 119.643 119.643 116.529 3.114 RESID 14 (D): HA 4.543 4.543 4.722 -0.179 RESID 14 (D): CA 54.028 54.028 53.683 0.345 RESID 14 (D): CB 39.762 39.762 42.537 -2.775 RESID 14 (D): H 8.344 8.344 8.001 0.343 RESID 15 (L): N 123.333 123.333 125.998 -2.665 RESID 15 (L): HA 4.149 4.149 4.142 0.007 RESID 15 (L): CA 56.443 56.443 57.501 -1.058 RESID 15 (L): CB 41.376 41.376 41.990 -0.614 RESID 15 (L): H 8.119 8.119 8.586 -0.467 RESID 16 (A): N 121.879 121.879 120.638 1.241 RESID 16 (A): HA 4.114 4.114 4.086 0.028 RESID 16 (A): CA 53.370 53.370 54.578 -1.208 RESID 16 (A): CB 18.048 18.048 18.731 -0.683 RESID 16 (A): H 8.212 8.212 7.880 0.332 RESID 17 (L): N 118.990 118.990 115.616 3.374 RESID 17 (L): HA 4.139 4.139 4.325 -0.186 RESID 17 (L): CA 56.109 56.109 57.266 -1.157 RESID 17 (L): CB 41.376 41.376 41.991 -0.615 RESID 17 (L): H 7.719 7.719 7.580 0.139 RESID 18 (M): N 118.534 118.534 118.194 0.340 RESID 18 (M): HA 4.274 4.274 4.342 -0.068 RESID 18 (M): CA 56.497 56.497 56.988 -0.491 RESID 18 (M): CB 31.787 31.787 31.459 0.328 RESID 18 (M): H 7.996 7.996 7.585 0.411 RESID 19 (V): N 119.243 119.243 119.324 -0.081 RESID 19 (V): HA 3.833 3.833 3.809 0.024 RESID 19 (V): CA 63.734 63.734 64.630 -0.896 RESID 19 (V): CB 31.656 31.656 31.460 0.196 RESID 19 (V): H 7.915 7.915 7.633 0.282 RESID 20 (K): N 123.321 123.321 118.933 4.388 RESID 20 (K): HA 3.977 3.977 4.081 -0.104 RESID 20 (K): CA 58.343 58.343 59.642 -1.300 RESID 20 (K): CB 31.996 31.996 31.838 0.158 RESID 20 (K): H 8.139 8.139 7.635 0.504 RESID 21 (N): N 118.732 118.732 119.251 -0.519 RESID 21 (N): HA 4.578 4.578 4.452 0.126 RESID 21 (N): CA 54.240 54.240 56.015 -1.775 RESID 21 (N): CB 37.739 37.739 38.259 -0.520 RESID 21 (N): H 8.349 8.349 7.891 0.458 RESID 22 (K): N 121.941 121.941 120.040 1.901 RESID 22 (K): HA 4.024 4.024 4.102 -0.078 RESID 22 (K): CA 58.310 58.310 59.050 -0.740 RESID 22 (K): CB 31.519 31.519 31.779 -0.260 RESID 22 (K): H 8.185 8.185 7.375 0.810 RESID 23 (G): N 107.792 107.792 108.060 -0.268 RESID 23 (G): CA 47.766 47.766 46.754 1.012 RESID 23 (G): H 8.336 8.336 7.953 0.383 RESID 24 (N): N 120.049 120.049 119.786 0.263 RESID 24 (N): HA 4.584 4.584 4.770 -0.186 RESID 24 (N): CA 55.201 55.201 55.765 -0.564 RESID 24 (N): CB 37.570 37.570 38.932 -1.362 RESID 24 (N): H 8.337 8.337 7.785 0.552 RESID 25 (E): N 121.510 121.510 122.001 -0.491 RESID 25 (E): HA 4.047 4.047 4.041 0.006 RESID 25 (E): CA 58.976 58.976 59.468 -0.492 RESID 25 (E): CB 29.103 29.103 29.429 -0.326 RESID 25 (E): H 8.366 8.366 7.996 0.370 RESID 26 (C): N 116.512 116.512 117.885 -1.373 RESID 26 (C): HA 4.102 4.102 3.885 0.217 RESID 26 (C): CA 63.004 63.004 62.997 0.007 RESID 26 (C): CB 26.256 26.256 25.595 0.662 RESID 26 (C): H 8.092 8.092 7.689 0.403 RESID 27 (F): N 122.066 122.066 118.117 3.949 RESID 27 (F): HA 3.752 3.752 4.140 -0.388 RESID 27 (F): CA 61.480 61.480 60.926 0.554 RESID 27 (F): CB 39.902 39.902 37.843 2.059 RESID 27 (F): H 8.756 8.756 7.393 1.363 RESID 28 (Q): N 119.430 119.430 119.508 -0.078 RESID 28 (Q): HA 4.016 4.016 4.168 -0.152 RESID 28 (Q): CA 58.125 58.125 58.356 -0.231 RESID 28 (Q): CB 28.210 28.210 28.393 -0.183 RESID 28 (Q): H 8.574 8.574 7.863 0.711 RESID 29 (K): N 116.011 116.011 116.771 -0.760 RESID 29 (K): HA 4.244 4.244 4.292 -0.048 RESID 29 (K): CA 56.098 56.098 56.002 0.096 RESID 29 (K): CB 32.536 32.536 32.782 -0.246 RESID 29 (K): H 7.410 7.410 7.596 -0.186 RESID 30 (G): N 107.636 107.636 107.791 -0.155 RESID 30 (G): CA 44.583 44.583 44.912 -0.329 RESID 30 (G): H 7.566 7.566 7.904 -0.338 RESID 31 (D): N 120.587 120.587 122.496 -1.909 RESID 31 (D): HA 4.668 4.668 4.815 -0.147 RESID 31 (D): CA 51.041 51.041 54.385 -3.344 RESID 31 (D): CB 38.718 38.718 40.529 -1.811 RESID 31 (D): H 7.826 7.826 7.889 -0.063 RESID 32 (Y): N 120.190 120.190 125.364 -5.174 RESID 32 (Y): HA 3.772 3.772 4.519 -0.747 RESID 32 (Y): CA 62.254 62.254 61.628 0.626 RESID 32 (Y): H 7.313 7.313 8.333 -1.020 RESID 33 (P): HA 4.220 4.220 4.324 -0.104 RESID 33 (P): CA 66.355 66.355 65.512 0.843 RESID 33 (P): CB 31.287 31.287 31.370 -0.083 RESID 34 (Q): N 115.797 115.797 117.971 -2.174 RESID 34 (Q): HA 3.925 3.925 3.999 -0.074 RESID 34 (Q): CA 58.164 58.164 58.918 -0.754 RESID 34 (Q): CB 28.378 28.378 27.373 1.005 RESID 34 (Q): H 7.278 7.278 8.790 -1.512 RESID 35 (A): N 121.852 121.852 120.230 1.622 RESID 35 (A): HA 4.072 4.072 3.832 0.240 RESID 35 (A): CA 55.597 55.597 54.445 1.152 RESID 35 (A): CB 18.545 18.545 17.292 1.253 RESID 35 (A): H 8.376 8.376 8.147 0.229 RESID 36 (M): N 116.867 116.867 115.772 1.095 RESID 36 (M): HA 3.887 3.887 3.989 -0.102 RESID 36 (M): CA 59.400 59.400 59.433 -0.033 RESID 36 (M): CB 30.626 30.626 32.637 -2.011 RESID 36 (M): H 8.538 8.538 7.688 0.850 RESID 37 (K): N 122.037 122.037 118.512 3.525 RESID 37 (K): HA 3.912 3.912 4.136 -0.224 RESID 37 (K): CA 59.225 59.225 59.021 0.204 RESID 37 (K): CB 32.196 32.196 32.290 -0.094 RESID 37 (K): H 7.599 7.599 7.650 -0.051 RESID 38 (H): N 117.718 117.718 118.764 -1.046 RESID 38 (H): HA 4.635 4.635 4.319 0.316 RESID 38 (H): CA 58.000 58.000 58.520 -0.520 RESID 38 (H): CB 28.000 28.000 30.345 -2.345 RESID 38 (H): H 7.908 7.908 7.872 0.036 RESID 39 (Y): N 118.987 118.987 117.912 1.075 RESID 39 (Y): HA 4.465 4.465 4.471 -0.006 RESID 39 (Y): CA 60.253 60.253 60.127 0.126 RESID 39 (Y): CB 36.791 36.791 38.362 -1.571 RESID 39 (Y): H 9.156 9.156 8.092 1.064 RESID 40 (T): N 117.147 117.147 116.583 0.564 RESID 40 (T): HA 3.872 3.872 3.836 0.036 RESID 40 (T): CA 67.449 67.449 67.148 0.301 RESID 40 (T): CB 68.728 68.728 68.445 0.283 RESID 40 (T): H 8.476 8.476 7.772 0.704 RESID 41 (E): N 122.067 122.067 120.154 1.913 RESID 41 (E): HA 3.979 3.979 4.017 -0.038 RESID 41 (E): CA 58.745 58.745 59.022 -0.277 RESID 41 (E): CB 28.723 28.723 28.940 -0.217 RESID 41 (E): H 7.762 7.762 7.910 -0.148 RESID 42 (A): N 122.040 122.040 122.394 -0.354 RESID 42 (A): HA 3.969 3.969 4.138 -0.169 RESID 42 (A): CA 55.169 55.169 54.390 0.779 RESID 42 (A): CB 18.370 18.370 18.367 0.003 RESID 42 (A): H 8.191 8.191 7.705 0.486 RESID 43 (I): N 122.662 122.662 117.888 4.774 RESID 43 (I): HA 3.316 3.316 3.750 -0.434 RESID 43 (I): CA 64.598 64.598 63.511 1.087 RESID 43 (I): CB 38.487 38.487 37.666 0.821 RESID 43 (I): H 8.427 8.427 7.899 0.528 RESID 44 (K): N 117.349 117.349 116.717 0.632 RESID 44 (K): HA 3.941 3.941 4.038 -0.097 RESID 44 (K): CA 58.701 58.701 57.763 0.938 RESID 44 (K): CB 31.991 31.991 32.065 -0.074 RESID 44 (K): H 7.473 7.473 7.547 -0.074 RESID 45 (R): N 114.723 114.723 117.195 -2.472 RESID 45 (R): HA 4.173 4.173 4.357 -0.184 RESID 45 (R): CA 57.406 57.406 57.203 0.203 RESID 45 (R): CB 30.337 30.337 31.261 -0.924 RESID 45 (R): H 7.150 7.150 7.311 -0.161 RESID 46 (N): N 115.919 115.919 116.212 -0.293 RESID 46 (N): HA 5.073 5.073 5.183 -0.110 RESID 46 (N): CA 51.157 51.157 50.567 0.590 RESID 46 (N): CB 38.631 38.631 39.296 -0.665 RESID 46 (N): H 7.885 7.885 8.346 -0.461 RESID 47 (P): HA 4.732 4.732 4.861 -0.129 RESID 47 (P): CA 64.205 64.205 64.137 0.068 RESID 47 (P): CB 31.954 31.954 31.973 -0.019 RESID 48 (K): N 118.494 118.494 117.481 1.013 RESID 48 (K): HA 4.635 4.635 4.293 0.342 RESID 48 (K): CA 55.000 55.000 56.564 -1.564 RESID 48 (K): CB 31.427 31.427 32.197 -0.770 RESID 48 (K): H 8.154 8.154 8.097 0.057 RESID 49 (D): N 119.387 119.387 120.255 -0.868 RESID 49 (D): HA 4.690 4.690 4.691 -0.001 RESID 49 (D): CA 52.878 52.878 53.451 -0.573 RESID 49 (D): CB 40.026 40.026 42.192 -2.166 RESID 49 (D): H 7.317 7.317 7.538 -0.221 RESID 50 (A): N 128.206 128.206 128.786 -0.580 RESID 50 (A): HA 4.041 4.041 4.033 0.008 RESID 50 (A): CA 55.564 55.564 55.090 0.474 RESID 50 (A): CB 20.090 20.090 18.854 1.236 RESID 50 (A): H 8.466 8.466 8.700 -0.234 RESID 51 (K): N 113.628 113.628 118.540 -4.912 RESID 51 (K): HA 3.877 3.877 4.060 -0.183 RESID 51 (K): CA 59.314 59.314 58.897 0.417 RESID 51 (K): CB 31.320 31.320 31.533 -0.213 RESID 51 (K): H 7.985 7.985 7.874 0.111 RESID 52 (L): N 117.207 117.207 119.134 -1.927 RESID 52 (L): HA 3.672 3.672 3.920 -0.248 RESID 52 (L): CA 57.278 57.278 57.848 -0.570 RESID 52 (L): CB 42.092 42.092 41.033 1.059 RESID 52 (L): H 7.323 7.323 8.046 -0.723 RESID 53 (Y): N 116.167 116.167 116.629 -0.462 RESID 53 (Y): HA 3.878 3.878 4.241 -0.363 RESID 53 (Y): CA 61.573 61.573 60.960 0.613 RESID 53 (Y): CB 38.147 38.147 38.501 -0.353 RESID 53 (Y): H 6.955 6.955 7.585 -0.630 RESID 54 (S): N 112.799 112.799 114.804 -2.005 RESID 54 (S): HA 3.976 3.976 4.266 -0.290 RESID 54 (S): CA 61.200 61.200 60.136 1.063 RESID 54 (S): CB 62.184 62.184 62.736 -0.552 RESID 54 (S): H 7.661 7.661 8.094 -0.433 RESID 55 (N): N 119.126 119.126 120.061 -0.935 RESID 55 (N): HA 4.099 4.099 4.400 -0.301 RESID 55 (N): CA 55.241 55.241 55.328 -0.086 RESID 55 (N): CB 36.277 36.277 38.310 -2.033 RESID 55 (N): H 7.729 7.729 8.174 -0.445 RESID 56 (R): N 122.589 122.589 119.472 3.117 RESID 56 (R): HA 4.133 4.133 3.896 0.237 RESID 56 (R): CA 61.560 61.560 58.861 2.699 RESID 56 (R): CB 29.069 29.069 29.608 -0.539 RESID 56 (R): H 8.329 8.329 8.067 0.262 RESID 57 (A): N 122.569 122.569 122.472 0.097 RESID 57 (A): HA 4.260 4.260 4.264 -0.004 RESID 57 (A): CA 56.075 56.075 54.998 1.077 RESID 57 (A): CB 19.889 19.889 18.151 1.738 RESID 57 (A): H 8.857 8.857 7.814 1.043 RESID 58 (A): N 120.015 120.015 120.530 -0.515 RESID 58 (A): HA 4.083 4.083 4.037 0.046 RESID 58 (A): CA 55.050 55.050 54.733 0.317 RESID 58 (A): CB 17.824 17.824 18.103 -0.279 RESID 58 (A): H 7.574 7.574 7.725 -0.151 RESID 59 (C): N 117.074 117.074 118.169 -1.095 RESID 59 (C): HA 4.062 4.062 4.418 -0.356 RESID 59 (C): CA 63.245 63.245 61.489 1.756 RESID 59 (C): CB 26.827 26.827 26.394 0.433 RESID 59 (C): H 7.523 7.523 7.445 0.078 RESID 60 (Y): N 118.554 118.554 119.260 -0.706 RESID 60 (Y): HA 4.287 4.287 4.222 0.065 RESID 60 (Y): CA 60.904 60.904 60.034 0.870 RESID 60 (Y): CB 38.277 38.277 37.220 1.057 RESID 60 (Y): H 8.684 8.684 8.094 0.590 RESID 61 (T): N 116.951 116.951 112.108 4.843 RESID 61 (T): HA 4.264 4.264 2.848 1.416 RESID 61 (T): CA 67.645 67.645 65.558 2.087 RESID 61 (T): CB 67.784 67.784 68.335 -0.551 RESID 61 (T): H 8.572 8.572 8.034 0.538 RESID 62 (K): N 122.578 122.578 121.437 1.141 RESID 62 (K): HA 3.924 3.924 4.138 -0.214 RESID 62 (K): CA 57.206 57.206 58.110 -0.904 RESID 62 (K): CB 30.794 30.794 31.912 -1.118 RESID 62 (K): H 7.410 7.410 7.685 -0.275 RESID 63 (L): N 117.404 117.404 118.064 -0.660 RESID 63 (L): HA 4.216 4.216 4.356 -0.140 RESID 63 (L): CA 54.045 54.045 54.749 -0.704 RESID 63 (L): CB 41.643 41.643 42.431 -0.788 RESID 63 (L): H 7.397 7.397 7.488 -0.091 RESID 64 (L): N 113.668 113.668 115.819 -2.151 RESID 64 (L): HA 2.970 2.970 4.160 -1.190 RESID 64 (L): CA 54.818 54.818 55.728 -0.910 RESID 64 (L): CB 37.251 37.251 39.008 -1.757 RESID 64 (L): H 7.457 7.457 7.614 -0.157 RESID 65 (E): N 120.636 120.636 120.474 0.162 RESID 65 (E): HA 4.403 4.403 4.460 -0.057 RESID 65 (E): CA 53.230 53.230 54.433 -1.203 RESID 65 (E): CB 27.090 27.090 27.936 -0.846 RESID 65 (E): H 8.085 8.085 8.315 -0.230 RESID 66 (F): N 118.292 118.292 119.683 -1.391 RESID 66 (F): HA 4.026 4.026 4.115 -0.089 RESID 66 (F): CA 60.989 60.989 62.046 -1.057 RESID 66 (F): CB 38.283 38.283 38.869 -0.586 RESID 66 (F): H 6.812 6.812 7.770 -0.958 RESID 67 (Q): N 117.166 117.166 118.177 -1.011 RESID 67 (Q): HA 3.983 3.983 4.045 -0.062 RESID 67 (Q): CA 58.678 58.678 58.818 -0.140 RESID 67 (Q): CB 26.844 26.844 27.889 -1.045 RESID 67 (Q): H 8.589 8.589 8.592 -0.003 RESID 68 (L): N 119.871 119.871 119.257 0.614 RESID 68 (L): HA 3.766 3.766 3.987 -0.221 RESID 68 (L): CA 57.475 57.475 56.496 0.979 RESID 68 (L): CB 38.020 38.020 40.892 -2.872 RESID 68 (L): H 7.422 7.422 7.774 -0.351 RESID 69 (A): N 121.380 121.380 122.426 -1.046 RESID 69 (A): HA 4.133 4.133 4.209 -0.076 RESID 69 (A): CA 55.828 55.828 55.176 0.652 RESID 69 (A): CB 18.507 18.507 18.447 0.060 RESID 69 (A): H 7.871 7.871 7.709 0.162 RESID 70 (L): N 118.569 118.569 118.820 -0.251 RESID 70 (L): HA 3.814 3.814 3.949 -0.135 RESID 70 (L): CA 58.579 58.579 57.883 0.696 RESID 70 (L): CB 40.926 40.926 41.778 -0.852 RESID 70 (L): H 8.519 8.519 8.193 0.326 RESID 71 (K): N 119.700 119.700 117.409 2.291 RESID 71 (K): HA 3.977 3.977 3.958 0.019 RESID 71 (K): CA 59.195 59.195 59.164 0.031 RESID 71 (K): H 7.619 7.619 7.467 0.152 RESID 72 (D): N 121.506 121.506 120.595 0.911 RESID 72 (D): HA 4.614 4.614 4.776 -0.162 RESID 72 (D): CA 57.293 57.293 57.210 0.083 RESID 72 (D): CB 39.982 39.982 41.910 -1.928 RESID 72 (D): H 7.460 7.460 8.455 -0.995 RESID 73 (C): N 118.302 118.302 115.733 2.569 RESID 73 (C): HA 3.834 3.834 4.567 -0.733 RESID 73 (C): CA 64.687 64.687 59.701 4.986 RESID 73 (C): CB 26.546 26.546 28.390 -1.844 RESID 73 (C): H 8.366 8.366 7.719 0.647 RESID 74 (E): N 117.660 117.660 121.734 -4.074 RESID 74 (E): HA 3.901 3.901 4.233 -0.332 RESID 74 (E): CA 58.213 58.213 58.752 -0.539 RESID 74 (E): CB 28.016 28.016 29.296 -1.280 RESID 74 (E): H 8.244 8.244 8.395 -0.151 RESID 75 (E): N 119.807 119.807 119.506 0.301 RESID 75 (E): HA 3.893 3.893 4.082 -0.189 RESID 75 (E): CA 58.149 58.149 58.562 -0.413 RESID 75 (E): CB 26.674 26.674 28.928 -2.254 RESID 75 (E): H 7.394 7.394 8.024 -0.630 RESID 76 (C): N 118.342 118.342 117.641 0.701 RESID 76 (C): HA 3.841 3.841 3.857 -0.016 RESID 76 (C): CA 64.303 64.303 62.190 2.113 RESID 76 (C): CB 26.371 26.371 25.706 0.665 RESID 76 (C): H 7.852 7.852 7.251 0.601 RESID 77 (I): N 117.728 117.728 120.710 -2.982 RESID 77 (I): HA 3.480 3.480 4.127 -0.647 RESID 77 (I): CA 64.209 64.209 64.119 0.090 RESID 77 (I): CB 38.549 38.549 37.746 0.803 RESID 77 (I): H 7.897 7.897 6.989 0.908 RESID 78 (Q): N 117.037 117.037 117.089 -0.052 RESID 78 (Q): HA 3.905 3.905 4.162 -0.257 RESID 78 (Q): CA 58.214 58.214 57.539 0.675 RESID 78 (Q): CB 28.350 28.350 28.839 -0.489 RESID 78 (Q): H 7.655 7.655 7.720 -0.065 RESID 79 (L): N 118.180 118.180 118.762 -0.582 RESID 79 (L): HA 4.095 4.095 4.370 -0.275 RESID 79 (L): CA 56.515 56.515 55.720 0.795 RESID 79 (L): CB 44.044 44.044 43.580 0.464 RESID 79 (L): H 8.021 8.021 7.219 0.802 RESID 80 (E): N 117.250 117.250 117.865 -0.615 RESID 80 (E): HA 4.836 4.836 4.763 0.073 RESID 80 (E): CA 53.542 53.542 52.920 0.622 RESID 80 (E): CB 30.779 30.779 31.604 -0.825 RESID 80 (E): H 8.403 8.403 8.125 0.278 RESID 81 (P): HA 4.866 4.866 4.537 0.329 RESID 81 (P): CA 64.745 64.745 64.781 -0.036 RESID 81 (P): CB 31.752 31.752 32.168 -0.416 RESID 82 (T): N 107.443 107.443 106.894 0.549 RESID 82 (T): HA 4.607 4.607 4.304 0.303 RESID 82 (T): CA 61.139 61.139 60.451 0.688 RESID 82 (T): CB 68.785 68.785 67.794 0.991 RESID 82 (T): H 8.129 8.129 7.927 0.202 RESID 83 (F): N 123.490 123.490 120.370 3.120 RESID 83 (F): HA 5.130 5.130 4.620 0.510 RESID 83 (F): CA 55.712 55.712 56.532 -0.820 RESID 83 (F): CB 38.263 38.263 37.794 0.469 RESID 83 (F): H 8.022 8.022 7.548 0.474 RESID 84 (I): N 131.837 131.837 125.018 6.819 RESID 84 (I): HA 3.950 3.950 3.627 0.323 RESID 84 (I): CA 64.230 64.230 63.961 0.269 RESID 84 (I): CB 37.969 37.969 37.995 -0.026 RESID 84 (I): H 8.955 8.955 8.015 0.940 RESID 85 (K): N 115.465 115.465 119.712 -4.247 RESID 85 (K): HA 4.458 4.458 4.108 0.350 RESID 85 (K): CA 56.336 56.336 58.266 -1.930 RESID 85 (K): CB 31.481 31.481 31.524 -0.043 RESID 85 (K): H 6.000 6.000 8.346 -2.346 RESID 86 (G): N 103.958 103.958 106.336 -2.378 RESID 86 (G): CA 48.161 48.161 46.669 1.492 RESID 86 (G): H 6.966 6.966 8.616 -1.650 RESID 87 (Y): N 115.851 115.851 120.994 -5.143 RESID 87 (Y): HA 3.940 3.940 4.126 -0.186 RESID 87 (Y): CA 60.197 60.197 59.937 0.260 RESID 87 (Y): CB 38.233 38.233 37.122 1.111 RESID 87 (Y): H 6.814 6.814 7.135 -0.321 RESID 88 (T): N 109.840 109.840 113.609 -3.769 RESID 88 (T): HA 4.328 4.328 4.147 0.181 RESID 88 (T): CA 66.353 66.353 66.719 -0.366 RESID 88 (T): CB 66.371 66.371 68.273 -1.902 RESID 88 (T): H 8.318 8.318 8.529 -0.211 RESID 89 (R): N 121.855 121.855 119.473 2.382 RESID 89 (R): HA 4.077 4.077 4.405 -0.328 RESID 89 (R): CA 59.029 59.029 57.171 1.858 RESID 89 (R): CB 29.273 29.273 29.566 -0.293 RESID 89 (R): H 8.320 8.320 7.683 0.637 RESID 90 (K): N 124.436 124.436 122.138 2.298 RESID 90 (K): HA 3.929 3.929 4.226 -0.297 RESID 90 (K): CA 59.862 59.862 58.847 1.015 RESID 90 (K): H 7.379 7.379 8.357 -0.978 RESID 91 (A): N 121.179 121.179 120.149 1.030 RESID 91 (A): HA 3.492 3.492 3.934 -0.442 RESID 91 (A): CA 55.053 55.053 54.684 0.369 RESID 91 (A): CB 15.445 15.445 17.587 -2.142 RESID 91 (A): H 8.460 8.460 7.882 0.578 RESID 92 (A): N 118.165 118.165 121.739 -3.574 RESID 92 (A): HA 4.124 4.124 4.331 -0.207 RESID 92 (A): CA 54.867 54.867 54.965 -0.098 RESID 92 (A): CB 18.020 18.020 18.609 -0.589 RESID 92 (A): H 7.871 7.871 7.658 0.213 RESID 93 (A): N 123.065 123.065 121.369 1.696 RESID 93 (A): HA 3.990 3.990 4.395 -0.405 RESID 93 (A): CA 55.337 55.337 54.828 0.509 RESID 93 (A): CB 16.621 16.621 18.586 -1.965 RESID 93 (A): H 7.649 7.649 7.801 -0.152 RESID 94 (L): N 117.762 117.762 119.777 -2.015 RESID 94 (L): HA 4.116 4.116 3.833 0.283 RESID 94 (L): CA 57.650 57.650 57.750 -0.100 RESID 94 (L): CB 41.802 41.802 41.424 0.378 RESID 94 (L): H 7.847 7.847 8.226 -0.379 RESID 95 (E): N 121.139 121.139 119.236 1.903 RESID 95 (E): HA 3.355 3.355 4.038 -0.683 RESID 95 (E): CA 59.128 59.128 59.422 -0.294 RESID 95 (E): CB 29.393 29.393 29.756 -0.363 RESID 95 (E): H 8.971 8.971 8.330 0.641 RESID 96 (A): N 124.630 124.630 119.817 4.813 RESID 96 (A): HA 3.951 3.951 4.100 -0.149 RESID 96 (A): CA 54.572 54.572 53.794 0.778 RESID 96 (A): CB 17.359 17.359 18.387 -1.028 RESID 96 (A): H 7.890 7.890 7.630 0.260 RESID 97 (M): N 115.484 115.484 116.948 -1.464 RESID 97 (M): HA 3.714 3.714 4.407 -0.693 RESID 97 (M): CA 56.071 56.071 53.937 2.134 RESID 97 (M): CB 33.654 33.654 32.136 1.518 RESID 97 (M): H 7.155 7.155 7.415 -0.260 RESID 98 (K): N 112.882 112.882 114.429 -1.547 RESID 98 (K): HA 2.730 2.730 3.177 -0.447 RESID 98 (K): CA 56.752 56.752 57.401 -0.649 RESID 98 (K): CB 28.120 28.120 29.086 -0.966 RESID 98 (K): H 7.597 7.597 7.466 0.131 RESID 99 (D): N 120.642 120.642 120.591 0.051 RESID 99 (D): HA 4.837 4.837 4.703 0.134 RESID 99 (D): CA 50.762 50.762 53.545 -2.783 RESID 99 (D): CB 37.679 37.679 39.417 -1.738 RESID 99 (D): H 7.888 7.888 7.954 -0.066 RESID 100 (Y): N 117.948 117.948 119.395 -1.447 RESID 100 (Y): HA 3.945 3.945 4.231 -0.286 RESID 100 (Y): CA 61.934 61.934 60.465 1.469 RESID 100 (Y): CB 37.639 37.639 37.278 0.361 RESID 100 (Y): H 6.984 6.984 6.952 0.032 RESID 101 (T): N 113.752 113.752 109.318 4.434 RESID 101 (T): HA 4.008 4.008 4.082 -0.074 RESID 101 (T): CA 65.857 65.857 65.147 0.710 RESID 101 (T): CB 67.689 67.689 68.387 -0.698 RESID 101 (T): H 8.543 8.543 8.420 0.123 RESID 102 (K): N 120.641 120.641 121.150 -0.509 RESID 102 (K): HA 4.142 4.142 4.307 -0.165 RESID 102 (K): CA 59.086 59.086 57.543 1.543 RESID 102 (K): CB 32.179 32.179 31.788 0.391 RESID 102 (K): H 7.348 7.348 7.642 -0.294 RESID 103 (A): N 120.302 120.302 123.210 -2.908 RESID 103 (A): HA 3.665 3.665 3.837 -0.172 RESID 103 (A): CA 55.656 55.656 55.248 0.408 RESID 103 (A): CB 18.889 18.889 18.502 0.387 RESID 103 (A): H 8.344 8.344 8.211 0.133 RESID 104 (M): N 116.430 116.430 114.509 1.921 RESID 104 (M): HA 3.939 3.939 4.485 -0.546 RESID 104 (M): CA 61.020 61.020 59.257 1.763 RESID 104 (M): CB 33.904 33.904 32.234 1.670 RESID 104 (M): H 8.375 8.375 8.346 0.029 RESID 105 (D): N 117.449 117.449 120.690 -3.241 RESID 105 (D): HA 4.510 4.510 4.430 0.080 RESID 105 (D): CA 57.113 57.113 57.547 -0.434 RESID 105 (D): CB 40.209 40.209 40.567 -0.358 RESID 105 (D): H 7.319 7.319 7.997 -0.678 RESID 106 (V): N 121.168 121.168 120.321 0.847 RESID 106 (V): HA 3.750 3.750 3.355 0.395 RESID 106 (V): CA 65.980 65.980 65.716 0.264 RESID 106 (V): CB 30.761 30.761 31.590 -0.829 RESID 106 (V): H 7.825 7.825 7.461 0.364 RESID 107 (Y): N 120.714 120.714 118.748 1.966 RESID 107 (Y): HA 4.271 4.271 4.118 0.153 RESID 107 (Y): CA 62.453 62.453 61.389 1.064 RESID 107 (Y): CB 38.154 38.154 37.402 0.752 RESID 107 (Y): H 9.215 9.215 8.302 0.913 RESID 108 (Q): N 117.293 117.293 118.335 -1.042 RESID 108 (Q): HA 3.833 3.833 3.868 -0.035 RESID 108 (Q): CA 58.702 58.702 58.925 -0.223 RESID 108 (Q): CB 28.245 28.245 28.232 0.013 RESID 108 (Q): H 8.605 8.605 7.844 0.761 RESID 109 (K): N 120.342 120.342 118.261 2.081 RESID 109 (K): HA 4.002 4.002 4.053 -0.051 RESID 109 (K): CA 58.537 58.537 57.753 0.784 RESID 109 (K): CB 31.022 31.022 31.649 -0.628 RESID 109 (K): H 7.571 7.571 8.020 -0.449 RESID 110 (A): N 119.851 119.851 123.080 -3.229 RESID 110 (A): HA 3.779 3.779 4.221 -0.442 RESID 110 (A): CA 55.052 55.052 55.242 -0.190 RESID 110 (A): CB 17.688 17.688 18.397 -0.709 RESID 110 (A): H 7.693 7.693 7.776 -0.083 RESID 111 (L): N 117.859 117.859 118.035 -0.176 RESID 111 (L): HA 4.077 4.077 4.261 -0.184 RESID 111 (L): CA 56.211 56.211 57.015 -0.804 RESID 111 (L): CB 41.809 41.809 41.752 0.057 RESID 111 (L): H 7.811 7.811 8.115 -0.304 RESID 112 (D): N 118.421 118.421 119.639 -1.218 RESID 112 (D): HA 4.251 4.251 4.392 -0.141 RESID 112 (D): CA 55.762 55.762 56.817 -1.055 RESID 112 (D): CB 39.195 39.195 41.065 -1.870 RESID 112 (D): H 8.099 8.099 7.888 0.211 RESID 113 (L): N 120.299 120.299 117.398 2.901 RESID 113 (L): HA 4.157 4.157 4.204 -0.047 RESID 113 (L): CA 56.534 56.534 56.262 0.272 RESID 113 (L): CB 42.479 42.479 42.689 -0.210 RESID 113 (L): H 7.319 7.319 7.787 -0.468 RESID 114 (D): N 118.196 118.196 117.107 1.089 RESID 114 (D): HA 4.638 4.638 4.772 -0.134 RESID 114 (D): CA 53.188 53.188 53.688 -0.500 RESID 114 (D): CB 41.267 41.267 42.701 -1.434 RESID 114 (D): H 8.190 8.190 7.622 0.568 RESID 115 (S): N 121.421 121.421 123.216 -1.795 RESID 115 (S): HA 4.272 4.272 4.161 0.111 RESID 115 (S): CA 60.133 60.133 61.084 -0.951 RESID 115 (S): CB 62.791 62.791 63.128 -0.337 RESID 115 (S): H 8.775 8.775 8.848 -0.073 RESID 116 (S): N 116.860 116.860 116.998 -0.138 RESID 116 (S): HA 4.481 4.481 4.276 0.205 RESID 116 (S): CA 57.961 57.961 60.269 -2.308 RESID 116 (S): CB 63.960 63.960 62.695 1.265 RESID 116 (S): H 8.404 8.404 8.075 0.329 RESID 117 (C): N 121.814 121.814 121.251 0.563 RESID 117 (C): HA 4.311 4.311 4.429 -0.118 RESID 117 (C): CA 58.972 58.972 58.494 0.478 RESID 117 (C): CB 25.866 25.866 26.779 -0.913 RESID 117 (C): H 7.401 7.401 7.715 -0.314 RESID 118 (K): N 105.939 105.939 120.669 -14.730 RESID 118 (K): HA 3.972 3.972 3.855 0.117 RESID 118 (K): CA 58.867 58.867 58.991 -0.124 RESID 118 (K): CB 32.356 32.356 31.463 0.893 RESID 118 (K): H 8.647 8.647 8.086 0.561 RESID 119 (E): N 117.724 117.724 118.183 -0.459 RESID 119 (E): HA 4.131 4.131 4.070 0.061 RESID 119 (E): CA 59.000 59.000 58.942 0.058 RESID 119 (E): CB 29.472 29.472 28.875 0.598 RESID 119 (E): H 8.998 8.998 8.355 0.643 RESID 120 (A): N 120.855 120.855 121.136 -0.281 RESID 120 (A): HA 4.368 4.368 4.241 0.127 RESID 120 (A): CA 53.306 53.306 54.363 -1.057 RESID 120 (A): CB 18.113 18.113 18.507 -0.394 RESID 120 (A): H 7.494 7.494 8.361 -0.867 RESID 121 (A): N 123.265 123.265 121.881 1.384 RESID 121 (A): HA 3.995 3.995 3.984 0.011 RESID 121 (A): CA 54.792 54.792 55.067 -0.275 RESID 121 (A): CB 17.804 17.804 18.575 -0.771 RESID 121 (A): H 7.914 7.914 7.658 0.256 RESID 122 (D): N 118.732 118.732 118.522 0.210 RESID 122 (D): HA 4.271 4.271 4.313 -0.042 RESID 122 (D): CA 56.242 56.242 57.410 -1.168 RESID 122 (D): CB 39.115 39.115 40.748 -1.633 RESID 122 (D): H 8.964 8.964 7.899 1.065 RESID 123 (G): N 108.568 108.568 106.802 1.766 RESID 123 (G): CA 46.614 46.614 46.603 0.011 RESID 123 (G): H 7.572 7.572 7.784 -0.212 RESID 124 (Y): N 122.944 122.944 122.995 -0.051 RESID 124 (Y): HA 3.614 3.614 3.731 -0.117 RESID 124 (Y): CA 63.184 63.184 60.295 2.889 RESID 124 (Y): CB 37.897 37.897 38.156 -0.259 RESID 124 (Y): H 8.162 8.162 7.466 0.696 RESID 125 (Q): N 115.988 115.988 117.882 -1.894 RESID 125 (Q): HA 3.875 3.875 3.568 0.307 RESID 125 (Q): CA 58.620 58.620 58.984 -0.364 RESID 125 (Q): CB 28.137 28.137 27.938 0.199 RESID 125 (Q): H 7.510 7.510 7.946 -0.436 RESID 126 (R): N 118.626 118.626 117.582 1.044 RESID 126 (R): HA 3.933 3.933 3.976 -0.043 RESID 126 (R): CA 59.817 59.817 58.528 1.289 RESID 126 (R): CB 31.092 31.092 29.679 1.413 RESID 126 (R): H 8.139 8.139 7.658 0.481 RESID 127 (C): N 116.985 116.985 118.228 -1.243 RESID 127 (C): HA 3.889 3.889 4.241 -0.352 RESID 127 (C): CA 63.963 63.963 62.040 1.923 RESID 127 (C): CB 27.766 27.766 28.802 -1.036 RESID 127 (C): H 8.097 8.097 7.512 0.585 RESID 128 (M): N 120.493 120.493 119.292 1.201 RESID 128 (M): HA 3.989 3.989 3.861 0.128 RESID 128 (M): CA 58.420 58.420 58.632 -0.212 RESID 128 (M): CB 31.539 31.539 32.020 -0.481 RESID 128 (M): H 8.163 8.163 7.955 0.208 RESID 129 (M): N 115.583 115.583 116.066 -0.483 RESID 129 (M): HA 4.211 4.211 4.222 -0.011 RESID 129 (M): CA 56.677 56.677 57.550 -0.873 RESID 129 (M): CB 31.951 31.951 32.470 -0.519 RESID 129 (M): H 7.723 7.723 7.611 0.112 RESID 130 (A): N 121.061 121.061 118.746 2.315 RESID 130 (A): HA 3.908 3.908 3.871 0.037 RESID 130 (A): CA 53.080 53.080 54.096 -1.016 RESID 130 (A): CB 16.504 16.504 17.950 -1.446 RESID 130 (A): H 7.458 7.458 7.321 0.137 RESID 131 (Q): N 114.560 114.560 115.943 -1.383 RESID 131 (Q): HA 4.006 4.006 4.115 -0.109 RESID 131 (Q): CA 56.803 56.803 57.537 -0.734 RESID 131 (Q): CB 29.105 29.105 29.062 0.043 RESID 131 (Q): H 7.214 7.214 7.230 -0.016 RESID 132 (Y): N 117.856 117.856 117.538 0.318 RESID 132 (Y): HA 4.642 4.642 4.674 -0.032 RESID 132 (Y): CA 57.558 57.558 55.485 2.073 RESID 132 (Y): CB 38.312 38.312 36.717 1.595 RESID 132 (Y): H 7.545 7.545 7.280 0.265 N HA C CA CB H RESID 3 (H): -1.735 0.017 ----- ----- -2.017 0.428 RESID 4 (H): 0.937 0.095 ----- -1.752 -2.429 0.286 RESID 5 (H): -0.756 0.252 ----- -1.403 -0.983 0.539 RESID 6 (H): -4.053 0.010 ----- 0.500 -0.467 0.593 RESID 7 (H): -4.813 0.370 ----- -0.693 -2.011 0.145 RESID 8 (H): -2.722 0.364 ----- -1.594 -0.558 0.862 RESID 9 (S): -2.980 0.127 ----- 0.615 -1.790 0.551 RESID 10 (H): 1.537 0.145 ----- ----- ----- 0.365 RESID 11 (M): 3.832 0.195 ----- -2.773 0.399 -0.029 RESID 12 (N): 5.492 0.135 ----- -0.343 -0.443 0.460 RESID 13 (P): ----- -0.016 ----- -0.929 -0.387 ----- RESID 14 (D): 3.114 -0.179 ----- 0.345 -2.775 0.343 RESID 15 (L): -2.665 0.007 ----- -1.058 -0.614 -0.467 RESID 16 (A): 1.241 0.028 ----- -1.208 -0.683 0.332 RESID 17 (L): 3.374 -0.186 ----- -1.157 -0.615 0.139 RESID 18 (M): 0.340 -0.068 ----- -0.491 0.328 0.411 RESID 19 (V): -0.081 0.024 ----- -0.896 0.196 0.282 RESID 20 (K): 4.388 -0.104 ----- -1.300 0.158 0.504 RESID 21 (N): -0.519 0.126 ----- -1.775 -0.520 0.458 RESID 22 (K): 1.901 -0.078 ----- -0.740 -0.260 0.810 RESID 23 (G): -0.268 ----- ----- 1.012 ----- 0.383 RESID 24 (N): 0.263 -0.186 ----- -0.564 -1.362 0.552 RESID 25 (E): -0.491 0.006 ----- -0.492 -0.326 0.370 RESID 26 (C): -1.373 0.217 ----- 0.007 0.662 0.403 RESID 27 (F): 3.949 -0.388 ----- 0.554 2.059 1.363 RESID 28 (Q): -0.078 -0.152 ----- -0.231 -0.183 0.711 RESID 29 (K): -0.760 -0.048 ----- 0.096 -0.246 -0.186 RESID 30 (G): -0.155 ----- ----- -0.329 ----- -0.338 RESID 31 (D): -1.909 -0.147 ----- -3.344 -1.811 -0.063 RESID 32 (Y): -5.174 -0.747 ----- 0.626 ----- -1.020 RESID 33 (P): ----- -0.104 ----- 0.843 -0.083 ----- RESID 34 (Q): -2.174 -0.074 ----- -0.754 1.005 -1.512 RESID 35 (A): 1.622 0.240 ----- 1.152 1.253 0.229 RESID 36 (M): 1.095 -0.102 ----- -0.033 -2.011 0.850 RESID 37 (K): 3.525 -0.224 ----- 0.204 -0.094 -0.051 RESID 38 (H): -1.046 0.316 ----- -0.520 -2.345 0.036 RESID 39 (Y): 1.075 -0.006 ----- 0.126 -1.571 1.064 RESID 40 (T): 0.564 0.036 ----- 0.301 0.283 0.704 RESID 41 (E): 1.913 -0.038 ----- -0.277 -0.217 -0.148 RESID 42 (A): -0.354 -0.169 ----- 0.779 0.003 0.486 RESID 43 (I): 4.774 -0.434 ----- 1.087 0.821 0.528 RESID 44 (K): 0.632 -0.097 ----- 0.938 -0.074 -0.074 RESID 45 (R): -2.472 -0.184 ----- 0.203 -0.924 -0.161 RESID 46 (N): -0.293 -0.110 ----- 0.590 -0.665 -0.461 RESID 47 (P): ----- -0.129 ----- 0.068 -0.019 ----- RESID 48 (K): 1.013 0.342 ----- -1.564 -0.770 0.057 RESID 49 (D): -0.868 -0.001 ----- -0.573 -2.166 -0.221 RESID 50 (A): -0.580 0.008 ----- 0.474 1.236 -0.234 RESID 51 (K): -4.912 -0.183 ----- 0.417 -0.213 0.111 RESID 52 (L): -1.927 -0.248 ----- -0.570 1.059 -0.723 RESID 53 (Y): -0.462 -0.363 ----- 0.613 -0.353 -0.630 RESID 54 (S): -2.005 -0.290 ----- 1.063 -0.552 -0.433 RESID 55 (N): -0.935 -0.301 ----- -0.086 -2.033 -0.445 RESID 56 (R): 3.117 0.237 ----- 2.699 -0.539 0.262 RESID 57 (A): 0.097 -0.004 ----- 1.077 1.738 1.043 RESID 58 (A): -0.515 0.046 ----- 0.317 -0.279 -0.151 RESID 59 (C): -1.095 -0.356 ----- 1.756 0.433 0.078 RESID 60 (Y): -0.706 0.065 ----- 0.870 1.057 0.590 RESID 61 (T): 4.843 1.416 ----- 2.087 -0.551 0.538 RESID 62 (K): 1.141 -0.214 ----- -0.904 -1.118 -0.275 RESID 63 (L): -0.660 -0.140 ----- -0.704 -0.788 -0.091 RESID 64 (L): -2.151 -1.190 ----- -0.910 -1.757 -0.157 RESID 65 (E): 0.162 -0.057 ----- -1.203 -0.846 -0.230 RESID 66 (F): -1.391 -0.089 ----- -1.057 -0.586 -0.958 RESID 67 (Q): -1.011 -0.062 ----- -0.140 -1.045 -0.003 RESID 68 (L): 0.614 -0.221 ----- 0.979 -2.872 -0.351 RESID 69 (A): -1.046 -0.076 ----- 0.652 0.060 0.162 RESID 70 (L): -0.251 -0.135 ----- 0.696 -0.852 0.326 RESID 71 (K): 2.291 0.019 ----- 0.031 ----- 0.152 RESID 72 (D): 0.911 -0.162 ----- 0.083 -1.928 -0.995 RESID 73 (C): 2.569 -0.733 ----- 4.986 -1.844 0.647 RESID 74 (E): -4.074 -0.332 ----- -0.539 -1.280 -0.151 RESID 75 (E): 0.301 -0.189 ----- -0.413 -2.254 -0.630 RESID 76 (C): 0.701 -0.016 ----- 2.113 0.665 0.601 RESID 77 (I): -2.982 -0.647 ----- 0.090 0.803 0.908 RESID 78 (Q): -0.052 -0.257 ----- 0.675 -0.489 -0.065 RESID 79 (L): -0.582 -0.275 ----- 0.795 0.464 0.802 RESID 80 (E): -0.615 0.073 ----- 0.622 -0.825 0.278 RESID 81 (P): ----- 0.329 ----- -0.036 -0.416 ----- RESID 82 (T): 0.549 0.303 ----- 0.688 0.991 0.202 RESID 83 (F): 3.120 0.510 ----- -0.820 0.469 0.474 RESID 84 (I): 6.819 0.323 ----- 0.269 -0.026 0.940 RESID 85 (K): -4.247 0.350 ----- -1.930 -0.043 -2.346 RESID 86 (G): -2.378 ----- ----- 1.492 ----- -1.650 RESID 87 (Y): -5.143 -0.186 ----- 0.260 1.111 -0.321 RESID 88 (T): -3.769 0.181 ----- -0.366 -1.902 -0.211 RESID 89 (R): 2.382 -0.328 ----- 1.858 -0.293 0.637 RESID 90 (K): 2.298 -0.297 ----- 1.015 ----- -0.978 RESID 91 (A): 1.030 -0.442 ----- 0.369 -2.142 0.578 RESID 92 (A): -3.574 -0.207 ----- -0.098 -0.589 0.213 RESID 93 (A): 1.696 -0.405 ----- 0.509 -1.965 -0.152 RESID 94 (L): -2.015 0.283 ----- -0.100 0.378 -0.379 RESID 95 (E): 1.903 -0.683 ----- -0.294 -0.363 0.641 RESID 96 (A): 4.813 -0.149 ----- 0.778 -1.028 0.260 RESID 97 (M): -1.464 -0.693 ----- 2.134 1.518 -0.260 RESID 98 (K): -1.547 -0.447 ----- -0.649 -0.966 0.131 RESID 99 (D): 0.051 0.134 ----- -2.783 -1.738 -0.066 RESID 100 (Y): -1.447 -0.286 ----- 1.469 0.361 0.032 RESID 101 (T): 4.434 -0.074 ----- 0.710 -0.698 0.123 RESID 102 (K): -0.509 -0.165 ----- 1.543 0.391 -0.294 RESID 103 (A): -2.908 -0.172 ----- 0.408 0.387 0.133 RESID 104 (M): 1.921 -0.546 ----- 1.763 1.670 0.029 RESID 105 (D): -3.241 0.080 ----- -0.434 -0.358 -0.678 RESID 106 (V): 0.847 0.395 ----- 0.264 -0.829 0.364 RESID 107 (Y): 1.966 0.153 ----- 1.064 0.752 0.913 RESID 108 (Q): -1.042 -0.035 ----- -0.223 0.013 0.761 RESID 109 (K): 2.081 -0.051 ----- 0.784 -0.628 -0.449 RESID 110 (A): -3.229 -0.442 ----- -0.190 -0.709 -0.083 RESID 111 (L): -0.176 -0.184 ----- -0.804 0.057 -0.304 RESID 112 (D): -1.218 -0.141 ----- -1.055 -1.870 0.211 RESID 113 (L): 2.901 -0.047 ----- 0.272 -0.210 -0.468 RESID 114 (D): 1.089 -0.134 ----- -0.500 -1.434 0.568 RESID 115 (S): -1.795 0.111 ----- -0.951 -0.337 -0.073 RESID 116 (S): -0.138 0.205 ----- -2.308 1.265 0.329 RESID 117 (C): 0.563 -0.118 ----- 0.478 -0.913 -0.314 RESID 118 (K): -14.730 0.117 ----- -0.124 0.893 0.561 RESID 119 (E): -0.459 0.061 ----- 0.058 0.598 0.643 RESID 120 (A): -0.281 0.127 ----- -1.057 -0.394 -0.867 RESID 121 (A): 1.384 0.011 ----- -0.275 -0.771 0.256 RESID 122 (D): 0.210 -0.042 ----- -1.168 -1.633 1.065 RESID 123 (G): 1.766 ----- ----- 0.011 ----- -0.212 RESID 124 (Y): -0.051 -0.117 ----- 2.889 -0.259 0.696 RESID 125 (Q): -1.894 0.307 ----- -0.364 0.199 -0.436 RESID 126 (R): 1.044 -0.043 ----- 1.289 1.413 0.481 RESID 127 (C): -1.243 -0.352 ----- 1.923 -1.036 0.585 RESID 128 (M): 1.201 0.128 ----- -0.212 -0.481 0.208 RESID 129 (M): -0.483 -0.011 ----- -0.873 -0.519 0.112 RESID 130 (A): 2.315 0.037 ----- -1.016 -1.446 0.137 RESID 131 (Q): -1.383 -0.109 ----- -0.734 0.043 -0.016 RESID 132 (Y): 0.318 -0.032 ----- 2.073 1.595 0.265 DATA CS_STAT_INFO N RMS: 2.645 ppm Count: 127 Average Difference: 0.107 +/- 2.653 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 136 Average Difference: 0.085 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 129 Average Difference: -0.052 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.126 ppm Count: 122 Average Difference: 0.423 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 127 Average Difference: -0.100 +/- 0.566 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 108.709 1.277 RESID 2 (G): CA 44.810 44.810 45.197 -0.387 RESID 2 (G): H 8.520 8.520 8.399 0.121 RESID 3 (H): N 117.442 117.442 119.926 -2.484 RESID 3 (H): HA 4.620 4.620 4.892 -0.272 RESID 3 (H): CB 28.428 28.428 31.479 -3.050 RESID 3 (H): H 8.406 8.406 7.870 0.536 RESID 4 (H): N 118.932 118.932 124.374 -5.442 RESID 4 (H): HA 4.628 4.628 4.251 0.377 RESID 4 (H): CA 54.907 54.907 56.624 -1.717 RESID 4 (H): CB 28.198 28.198 29.480 -1.282 RESID 4 (H): H 8.552 8.552 8.565 -0.013 RESID 5 (H): N 119.580 119.580 116.694 2.886 RESID 5 (H): HA 4.648 4.648 4.598 0.050 RESID 5 (H): CA 55.133 55.133 55.766 -0.633 RESID 5 (H): CB 28.761 28.761 30.301 -1.540 RESID 5 (H): H 8.615 8.615 8.111 0.504 RESID 6 (H): N 121.369 121.369 121.740 -0.371 RESID 6 (H): HA 4.648 4.648 4.442 0.206 RESID 6 (H): CA 54.949 54.949 55.612 -0.663 RESID 6 (H): CB 29.100 29.100 31.959 -2.859 RESID 6 (H): H 8.732 8.732 8.477 0.255 RESID 7 (H): N 120.276 120.276 124.154 -3.878 RESID 7 (H): HA 4.642 4.642 4.322 0.320 RESID 7 (H): CA 55.147 55.147 56.847 -1.700 RESID 7 (H): CB 28.825 28.825 28.632 0.193 RESID 7 (H): H 8.708 8.708 8.210 0.498 RESID 8 (H): N 120.007 120.007 121.941 -1.934 RESID 8 (H): HA 4.696 4.696 4.967 -0.271 RESID 8 (H): CA 54.861 54.861 55.170 -0.309 RESID 8 (H): CB 28.696 28.696 31.071 -2.375 RESID 8 (H): H 8.708 8.708 7.419 1.289 RESID 9 (S): N 117.977 117.977 115.015 2.962 RESID 9 (S): HA 4.404 4.404 4.543 -0.139 RESID 9 (S): CA 57.718 57.718 57.740 -0.022 RESID 9 (S): CB 63.246 63.246 64.042 -0.796 RESID 9 (S): H 8.535 8.535 8.488 0.047 RESID 10 (H): N 120.441 120.441 121.584 -1.143 RESID 10 (H): HA 4.695 4.695 4.468 0.227 RESID 10 (H): H 8.744 8.744 8.563 0.181 RESID 11 (M): N 122.004 122.004 124.426 -2.422 RESID 11 (M): HA 4.427 4.427 4.375 0.052 RESID 11 (M): CA 54.665 54.665 55.912 -1.247 RESID 11 (M): CB 32.913 32.913 32.729 0.184 RESID 11 (M): H 8.443 8.443 8.379 0.064 RESID 12 (N): N 121.852 121.852 118.951 2.901 RESID 12 (N): HA 4.937 4.937 4.660 0.277 RESID 12 (N): CA 51.380 51.380 52.245 -0.865 RESID 12 (N): CB 38.313 38.313 39.307 -0.994 RESID 12 (N): H 8.631 8.631 8.183 0.448 RESID 13 (P): HA 4.360 4.360 4.225 0.135 RESID 13 (P): CA 63.149 63.149 64.497 -1.348 RESID 13 (P): CB 31.752 31.752 32.116 -0.364 RESID 14 (D): N 119.643 119.643 116.143 3.500 RESID 14 (D): HA 4.543 4.543 4.782 -0.239 RESID 14 (D): CA 54.028 54.028 53.820 0.208 RESID 14 (D): CB 39.762 39.762 41.622 -1.860 RESID 14 (D): H 8.344 8.344 7.720 0.624 RESID 15 (L): N 123.333 123.333 126.160 -2.827 RESID 15 (L): HA 4.149 4.149 4.122 0.027 RESID 15 (L): CA 56.443 56.443 57.681 -1.238 RESID 15 (L): CB 41.376 41.376 41.848 -0.472 RESID 15 (L): H 8.119 8.119 8.864 -0.745 RESID 16 (A): N 121.879 121.879 120.742 1.137 RESID 16 (A): HA 4.114 4.114 4.076 0.038 RESID 16 (A): CA 53.370 53.370 54.641 -1.271 RESID 16 (A): CB 18.048 18.048 18.643 -0.595 RESID 16 (A): H 8.212 8.212 8.115 0.097 RESID 17 (L): N 118.990 118.990 115.623 3.367 RESID 17 (L): HA 4.139 4.139 4.276 -0.137 RESID 17 (L): CA 56.109 56.109 57.545 -1.436 RESID 17 (L): CB 41.376 41.376 42.006 -0.630 RESID 17 (L): H 7.719 7.719 7.665 0.054 RESID 18 (M): N 118.534 118.534 117.915 0.619 RESID 18 (M): HA 4.274 4.274 4.353 -0.079 RESID 18 (M): CA 56.497 56.497 56.535 -0.038 RESID 18 (M): CB 31.787 31.787 31.492 0.295 RESID 18 (M): H 7.996 7.996 7.599 0.397 RESID 19 (V): N 119.243 119.243 120.109 -0.866 RESID 19 (V): HA 3.833 3.833 3.736 0.097 RESID 19 (V): CA 63.734 63.734 65.550 -1.817 RESID 19 (V): CB 31.656 31.656 31.704 -0.048 RESID 19 (V): H 7.915 7.915 7.993 -0.078 RESID 20 (K): N 123.321 123.321 118.755 4.566 RESID 20 (K): HA 3.977 3.977 3.999 -0.022 RESID 20 (K): CA 58.343 58.343 59.648 -1.305 RESID 20 (K): CB 31.996 31.996 31.710 0.286 RESID 20 (K): H 8.139 8.139 7.621 0.518 RESID 21 (N): N 118.732 118.732 119.114 -0.382 RESID 21 (N): HA 4.578 4.578 4.494 0.084 RESID 21 (N): CA 54.240 54.240 55.759 -1.519 RESID 21 (N): CB 37.739 37.739 38.297 -0.558 RESID 21 (N): H 8.349 8.349 7.787 0.562 RESID 22 (K): N 121.941 121.941 120.199 1.742 RESID 22 (K): HA 4.024 4.024 4.443 -0.419 RESID 22 (K): CA 58.310 58.310 58.643 -0.333 RESID 22 (K): CB 31.519 31.519 31.695 -0.176 RESID 22 (K): H 8.185 8.185 7.436 0.749 RESID 23 (G): N 107.792 107.792 107.889 -0.097 RESID 23 (G): CA 47.766 47.766 46.631 1.135 RESID 23 (G): H 8.336 8.336 7.920 0.416 RESID 24 (N): N 120.049 120.049 120.839 -0.790 RESID 24 (N): HA 4.584 4.584 4.580 0.004 RESID 24 (N): CA 55.201 55.201 55.884 -0.683 RESID 24 (N): CB 37.570 37.570 38.949 -1.379 RESID 24 (N): H 8.337 8.337 7.907 0.430 RESID 25 (E): N 121.510 121.510 120.542 0.968 RESID 25 (E): HA 4.047 4.047 4.040 0.007 RESID 25 (E): CA 58.976 58.976 59.145 -0.168 RESID 25 (E): CB 29.103 29.103 29.290 -0.187 RESID 25 (E): H 8.366 8.366 8.034 0.332 RESID 26 (C): N 116.512 116.512 118.562 -2.050 RESID 26 (C): HA 4.102 4.102 3.963 0.139 RESID 26 (C): CA 63.004 63.004 63.238 -0.234 RESID 26 (C): CB 26.256 26.256 25.977 0.279 RESID 26 (C): H 8.092 8.092 7.892 0.200 RESID 27 (F): N 122.066 122.066 120.710 1.356 RESID 27 (F): HA 3.752 3.752 4.562 -0.810 RESID 27 (F): CA 61.480 61.480 60.929 0.550 RESID 27 (F): CB 39.902 39.902 38.878 1.024 RESID 27 (F): H 8.756 8.756 7.668 1.088 RESID 28 (Q): N 119.430 119.430 118.392 1.038 RESID 28 (Q): HA 4.016 4.016 3.929 0.087 RESID 28 (Q): CA 58.125 58.125 57.899 0.226 RESID 28 (Q): CB 28.210 28.210 28.340 -0.130 RESID 28 (Q): H 8.574 8.574 7.821 0.753 RESID 29 (K): N 116.011 116.011 116.650 -0.639 RESID 29 (K): HA 4.244 4.244 4.184 0.060 RESID 29 (K): CA 56.098 56.098 55.797 0.301 RESID 29 (K): CB 32.536 32.536 32.391 0.145 RESID 29 (K): H 7.410 7.410 7.538 -0.128 RESID 30 (G): N 107.636 107.636 107.521 0.115 RESID 30 (G): CA 44.583 44.583 44.623 -0.040 RESID 30 (G): H 7.566 7.566 7.730 -0.164 RESID 31 (D): N 120.587 120.587 122.419 -1.832 RESID 31 (D): HA 4.668 4.668 4.996 -0.328 RESID 31 (D): CA 51.041 51.041 53.492 -2.451 RESID 31 (D): CB 38.718 38.718 39.968 -1.250 RESID 31 (D): H 7.826 7.826 7.633 0.193 RESID 32 (Y): N 120.190 120.190 125.797 -5.607 RESID 32 (Y): HA 3.772 3.772 4.736 -0.964 RESID 32 (Y): CA 62.254 62.254 62.725 -0.471 RESID 32 (Y): H 7.313 7.313 8.329 -1.016 RESID 33 (P): HA 4.220 4.220 4.591 -0.371 RESID 33 (P): CA 66.355 66.355 65.318 1.037 RESID 33 (P): CB 31.287 31.287 31.718 -0.431 RESID 34 (Q): N 115.797 115.797 117.475 -1.678 RESID 34 (Q): HA 3.925 3.925 4.140 -0.215 RESID 34 (Q): CA 58.164 58.164 58.614 -0.449 RESID 34 (Q): CB 28.378 28.378 27.398 0.980 RESID 34 (Q): H 7.278 7.278 8.960 -1.682 RESID 35 (A): N 121.852 121.852 123.085 -1.233 RESID 35 (A): HA 4.072 4.072 4.184 -0.112 RESID 35 (A): CA 55.597 55.597 55.257 0.340 RESID 35 (A): CB 18.545 18.545 18.483 0.062 RESID 35 (A): H 8.376 8.376 7.820 0.556 RESID 36 (M): N 116.867 116.867 115.924 0.943 RESID 36 (M): HA 3.887 3.887 4.054 -0.167 RESID 36 (M): CA 59.400 59.400 59.206 0.194 RESID 36 (M): CB 30.626 30.626 32.313 -1.687 RESID 36 (M): H 8.538 8.538 8.086 0.452 RESID 37 (K): N 122.037 122.037 119.051 2.986 RESID 37 (K): HA 3.912 3.912 4.082 -0.170 RESID 37 (K): CA 59.225 59.225 59.117 0.107 RESID 37 (K): CB 32.196 32.196 32.124 0.072 RESID 37 (K): H 7.599 7.599 7.513 0.086 RESID 38 (H): N 117.718 117.718 118.709 -0.991 RESID 38 (H): HA 4.635 4.635 4.708 -0.073 RESID 38 (H): CA 58.000 58.000 58.607 -0.607 RESID 38 (H): CB 28.000 28.000 29.703 -1.703 RESID 38 (H): H 7.908 7.908 7.949 -0.041 RESID 39 (Y): N 118.987 118.987 118.268 0.719 RESID 39 (Y): HA 4.465 4.465 4.463 0.002 RESID 39 (Y): CA 60.253 60.253 60.609 -0.356 RESID 39 (Y): CB 36.791 36.791 37.992 -1.201 RESID 39 (Y): H 9.156 9.156 8.526 0.630 RESID 40 (T): N 117.147 117.147 117.127 0.020 RESID 40 (T): HA 3.872 3.872 3.924 -0.052 RESID 40 (T): CA 67.449 67.449 67.055 0.394 RESID 40 (T): CB 68.728 68.728 68.369 0.359 RESID 40 (T): H 8.476 8.476 8.018 0.458 RESID 41 (E): N 122.067 122.067 120.284 1.783 RESID 41 (E): HA 3.979 3.979 4.030 -0.051 RESID 41 (E): CA 58.745 58.745 59.220 -0.475 RESID 41 (E): CB 28.723 28.723 28.919 -0.196 RESID 41 (E): H 7.762 7.762 7.842 -0.080 RESID 42 (A): N 122.040 122.040 122.017 0.023 RESID 42 (A): HA 3.969 3.969 4.104 -0.135 RESID 42 (A): CA 55.169 55.169 54.562 0.606 RESID 42 (A): CB 18.370 18.370 18.558 -0.188 RESID 42 (A): H 8.191 8.191 7.589 0.602 RESID 43 (I): N 122.662 122.662 117.770 4.892 RESID 43 (I): HA 3.316 3.316 3.766 -0.450 RESID 43 (I): CA 64.598 64.598 63.638 0.960 RESID 43 (I): CB 38.487 38.487 37.853 0.634 RESID 43 (I): H 8.427 8.427 8.020 0.407 RESID 44 (K): N 117.349 117.349 117.206 0.143 RESID 44 (K): HA 3.941 3.941 4.059 -0.118 RESID 44 (K): CA 58.701 58.701 57.608 1.093 RESID 44 (K): CB 31.991 31.991 32.171 -0.180 RESID 44 (K): H 7.473 7.473 7.744 -0.271 RESID 45 (R): N 114.723 114.723 116.256 -1.533 RESID 45 (R): HA 4.173 4.173 4.391 -0.218 RESID 45 (R): CA 57.406 57.406 56.803 0.603 RESID 45 (R): CB 30.337 30.337 31.341 -1.004 RESID 45 (R): H 7.150 7.150 7.575 -0.425 RESID 46 (N): N 115.919 115.919 116.766 -0.847 RESID 46 (N): HA 5.073 5.073 5.157 -0.084 RESID 46 (N): CA 51.157 51.157 51.410 -0.252 RESID 46 (N): CB 38.631 38.631 39.420 -0.789 RESID 46 (N): H 7.885 7.885 8.102 -0.217 RESID 47 (P): HA 4.732 4.732 4.579 0.153 RESID 47 (P): CA 64.205 64.205 64.290 -0.085 RESID 47 (P): CB 31.954 31.954 32.233 -0.280 RESID 48 (K): N 118.494 118.494 116.908 1.586 RESID 48 (K): HA 4.635 4.635 4.434 0.201 RESID 48 (K): CA 55.000 55.000 55.645 -0.645 RESID 48 (K): CB 31.427 31.427 32.121 -0.694 RESID 48 (K): H 8.154 8.154 8.107 0.047 RESID 49 (D): N 119.387 119.387 122.370 -2.983 RESID 49 (D): HA 4.690 4.690 4.596 0.094 RESID 49 (D): CA 52.878 52.878 53.999 -1.121 RESID 49 (D): CB 40.026 40.026 39.910 0.116 RESID 49 (D): H 7.317 7.317 7.709 -0.392 RESID 50 (A): N 128.206 128.206 128.472 -0.266 RESID 50 (A): HA 4.041 4.041 4.056 -0.015 RESID 50 (A): CA 55.564 55.564 54.997 0.567 RESID 50 (A): CB 20.090 20.090 18.826 1.264 RESID 50 (A): H 8.466 8.466 8.073 0.393 RESID 51 (K): N 113.628 113.628 116.977 -3.349 RESID 51 (K): HA 3.877 3.877 4.232 -0.355 RESID 51 (K): CA 59.314 59.314 58.707 0.607 RESID 51 (K): CB 31.320 31.320 31.396 -0.076 RESID 51 (K): H 7.985 7.985 8.533 -0.548 RESID 52 (L): N 117.207 117.207 120.450 -3.243 RESID 52 (L): HA 3.672 3.672 3.939 -0.267 RESID 52 (L): CA 57.278 57.278 57.590 -0.312 RESID 52 (L): CB 42.092 42.092 41.041 1.051 RESID 52 (L): H 7.323 7.323 7.503 -0.180 RESID 53 (Y): N 116.167 116.167 117.980 -1.813 RESID 53 (Y): HA 3.878 3.878 4.068 -0.190 RESID 53 (Y): CA 61.573 61.573 61.382 0.191 RESID 53 (Y): CB 38.147 38.147 37.673 0.474 RESID 53 (Y): H 6.955 6.955 7.383 -0.428 RESID 54 (S): N 112.799 112.799 114.211 -1.412 RESID 54 (S): HA 3.976 3.976 4.198 -0.222 RESID 54 (S): CA 61.200 61.200 60.527 0.673 RESID 54 (S): CB 62.184 62.184 62.865 -0.681 RESID 54 (S): H 7.661 7.661 8.414 -0.753 RESID 55 (N): N 119.126 119.126 120.100 -0.974 RESID 55 (N): HA 4.099 4.099 4.237 -0.138 RESID 55 (N): CA 55.241 55.241 56.209 -0.968 RESID 55 (N): CB 36.277 36.277 38.263 -1.986 RESID 55 (N): H 7.729 7.729 7.881 -0.152 RESID 56 (R): N 122.589 122.589 118.622 3.967 RESID 56 (R): HA 4.133 4.133 3.537 0.596 RESID 56 (R): CA 61.560 61.560 56.626 4.934 RESID 56 (R): CB 29.069 29.069 28.740 0.329 RESID 56 (R): H 8.329 8.329 7.103 1.226 RESID 57 (A): N 122.569 122.569 121.364 1.205 RESID 57 (A): HA 4.260 4.260 4.162 0.098 RESID 57 (A): CA 56.075 56.075 54.794 1.281 RESID 57 (A): CB 19.889 19.889 18.256 1.633 RESID 57 (A): H 8.857 8.857 7.982 0.875 RESID 58 (A): N 120.015 120.015 120.213 -0.198 RESID 58 (A): HA 4.083 4.083 3.961 0.122 RESID 58 (A): CA 55.050 55.050 54.964 0.086 RESID 58 (A): CB 17.824 17.824 18.440 -0.616 RESID 58 (A): H 7.574 7.574 7.761 -0.187 RESID 59 (C): N 117.074 117.074 115.761 1.313 RESID 59 (C): HA 4.062 4.062 4.174 -0.112 RESID 59 (C): CA 63.245 63.245 61.941 1.304 RESID 59 (C): CB 26.827 26.827 26.213 0.614 RESID 59 (C): H 7.523 7.523 7.323 0.200 RESID 60 (Y): N 118.554 118.554 119.216 -0.662 RESID 60 (Y): HA 4.287 4.287 4.184 0.103 RESID 60 (Y): CA 60.904 60.904 58.974 1.930 RESID 60 (Y): CB 38.277 38.277 36.882 1.395 RESID 60 (Y): H 8.684 8.684 8.239 0.445 RESID 61 (T): N 116.951 116.951 111.863 5.088 RESID 61 (T): HA 4.264 4.264 2.628 1.636 RESID 61 (T): CA 67.645 67.645 65.479 2.166 RESID 61 (T): CB 67.784 67.784 68.162 -0.378 RESID 61 (T): H 8.572 8.572 7.566 1.006 RESID 62 (K): N 122.578 122.578 121.711 0.867 RESID 62 (K): HA 3.924 3.924 4.193 -0.269 RESID 62 (K): CA 57.206 57.206 58.178 -0.972 RESID 62 (K): CB 30.794 30.794 31.945 -1.151 RESID 62 (K): H 7.410 7.410 7.673 -0.263 RESID 63 (L): N 117.404 117.404 117.995 -0.591 RESID 63 (L): HA 4.216 4.216 4.350 -0.134 RESID 63 (L): CA 54.045 54.045 54.990 -0.945 RESID 63 (L): CB 41.643 41.643 42.449 -0.806 RESID 63 (L): H 7.397 7.397 7.502 -0.105 RESID 64 (L): N 113.668 113.668 115.020 -1.352 RESID 64 (L): HA 2.970 2.970 4.151 -1.181 RESID 64 (L): CA 54.818 54.818 55.813 -0.995 RESID 64 (L): CB 37.251 37.251 38.964 -1.713 RESID 64 (L): H 7.457 7.457 7.542 -0.085 RESID 65 (E): N 120.636 120.636 118.677 1.959 RESID 65 (E): HA 4.403 4.403 4.502 -0.099 RESID 65 (E): CA 53.230 53.230 54.670 -1.440 RESID 65 (E): CB 27.090 27.090 28.343 -1.253 RESID 65 (E): H 8.085 8.085 8.014 0.071 RESID 66 (F): N 118.292 118.292 119.183 -0.891 RESID 66 (F): HA 4.026 4.026 4.147 -0.121 RESID 66 (F): CA 60.989 60.989 62.079 -1.090 RESID 66 (F): CB 38.283 38.283 38.832 -0.549 RESID 66 (F): H 6.812 6.812 7.630 -0.818 RESID 67 (Q): N 117.166 117.166 117.802 -0.636 RESID 67 (Q): HA 3.983 3.983 4.035 -0.052 RESID 67 (Q): CA 58.678 58.678 58.862 -0.184 RESID 67 (Q): CB 26.844 26.844 27.955 -1.111 RESID 67 (Q): H 8.589 8.589 8.569 0.020 RESID 68 (L): N 119.871 119.871 119.255 0.616 RESID 68 (L): HA 3.766 3.766 3.986 -0.220 RESID 68 (L): CA 57.475 57.475 56.880 0.595 RESID 68 (L): CB 38.020 38.020 40.723 -2.703 RESID 68 (L): H 7.422 7.422 7.922 -0.500 RESID 69 (A): N 121.380 121.380 121.716 -0.336 RESID 69 (A): HA 4.133 4.133 4.252 -0.119 RESID 69 (A): CA 55.828 55.828 54.823 1.005 RESID 69 (A): CB 18.507 18.507 18.540 -0.033 RESID 69 (A): H 7.871 7.871 7.677 0.194 RESID 70 (L): N 118.569 118.569 118.404 0.165 RESID 70 (L): HA 3.814 3.814 4.059 -0.245 RESID 70 (L): CA 58.579 58.579 57.474 1.105 RESID 70 (L): CB 40.926 40.926 42.131 -1.205 RESID 70 (L): H 8.519 8.519 7.860 0.659 RESID 71 (K): N 119.700 119.700 118.333 1.367 RESID 71 (K): HA 3.977 3.977 4.276 -0.299 RESID 71 (K): CA 59.195 59.195 58.883 0.312 RESID 71 (K): H 7.619 7.619 8.165 -0.546 RESID 72 (D): N 121.506 121.506 120.257 1.249 RESID 72 (D): HA 4.614 4.614 4.561 0.053 RESID 72 (D): CA 57.293 57.293 57.567 -0.274 RESID 72 (D): CB 39.982 39.982 40.875 -0.893 RESID 72 (D): H 7.460 7.460 8.319 -0.859 RESID 73 (C): N 118.302 118.302 117.026 1.276 RESID 73 (C): HA 3.834 3.834 4.260 -0.426 RESID 73 (C): CA 64.687 64.687 62.031 2.656 RESID 73 (C): CB 26.546 26.546 28.256 -1.710 RESID 73 (C): H 8.366 8.366 8.061 0.305 RESID 74 (E): N 117.660 117.660 120.257 -2.597 RESID 74 (E): HA 3.901 3.901 4.112 -0.211 RESID 74 (E): CA 58.213 58.213 58.752 -0.539 RESID 74 (E): CB 28.016 28.016 29.432 -1.416 RESID 74 (E): H 8.244 8.244 8.176 0.068 RESID 75 (E): N 119.807 119.807 117.796 2.011 RESID 75 (E): HA 3.893 3.893 4.186 -0.293 RESID 75 (E): CA 58.149 58.149 57.622 0.527 RESID 75 (E): CB 26.674 26.674 29.932 -3.258 RESID 75 (E): H 7.394 7.394 8.007 -0.613 RESID 76 (C): N 118.342 118.342 119.840 -1.498 RESID 76 (C): HA 3.841 3.841 3.864 -0.023 RESID 76 (C): CA 64.303 64.303 60.881 3.422 RESID 76 (C): CB 26.371 26.371 25.790 0.581 RESID 76 (C): H 7.852 7.852 7.584 0.268 RESID 77 (I): N 117.728 117.728 120.222 -2.494 RESID 77 (I): HA 3.480 3.480 4.274 -0.794 RESID 77 (I): CA 64.209 64.209 64.090 0.119 RESID 77 (I): CB 38.549 38.549 38.091 0.458 RESID 77 (I): H 7.897 7.897 7.565 0.332 RESID 78 (Q): N 117.037 117.037 117.382 -0.345 RESID 78 (Q): HA 3.905 3.905 4.117 -0.212 RESID 78 (Q): CA 58.214 58.214 57.808 0.406 RESID 78 (Q): CB 28.350 28.350 28.924 -0.574 RESID 78 (Q): H 7.655 7.655 8.034 -0.379 RESID 79 (L): N 118.180 118.180 118.413 -0.233 RESID 79 (L): HA 4.095 4.095 4.296 -0.201 RESID 79 (L): CA 56.515 56.515 55.884 0.631 RESID 79 (L): CB 44.044 44.044 43.247 0.797 RESID 79 (L): H 8.021 8.021 7.262 0.759 RESID 80 (E): N 117.250 117.250 117.022 0.228 RESID 80 (E): HA 4.836 4.836 4.805 0.031 RESID 80 (E): CA 53.542 53.542 53.249 0.293 RESID 80 (E): CB 30.779 30.779 31.233 -0.454 RESID 80 (E): H 8.403 8.403 7.790 0.613 RESID 81 (P): HA 4.866 4.866 4.658 0.208 RESID 81 (P): CA 64.745 64.745 64.675 0.070 RESID 81 (P): CB 31.752 31.752 33.208 -1.456 RESID 82 (T): N 107.443 107.443 110.810 -3.367 RESID 82 (T): HA 4.607 4.607 4.546 0.061 RESID 82 (T): CA 61.139 61.139 60.228 0.911 RESID 82 (T): CB 68.785 68.785 68.892 -0.107 RESID 82 (T): H 8.129 8.129 8.001 0.128 RESID 83 (F): N 123.490 123.490 120.994 2.496 RESID 83 (F): HA 5.130 5.130 4.651 0.479 RESID 83 (F): CA 55.712 55.712 56.324 -0.612 RESID 83 (F): CB 38.263 38.263 38.245 0.019 RESID 83 (F): H 8.022 8.022 7.881 0.141 RESID 84 (I): N 131.837 131.837 124.926 6.911 RESID 84 (I): HA 3.950 3.950 3.898 0.052 RESID 84 (I): CA 64.230 64.230 64.389 -0.159 RESID 84 (I): CB 37.969 37.969 37.923 0.046 RESID 84 (I): H 8.955 8.955 8.137 0.818 RESID 85 (K): N 115.465 115.465 118.442 -2.977 RESID 85 (K): HA 4.458 4.458 4.298 0.160 RESID 85 (K): CA 56.336 56.336 57.137 -0.801 RESID 85 (K): CB 31.481 31.481 30.982 0.499 RESID 85 (K): H 6.000 6.000 8.277 -2.277 RESID 86 (G): N 103.958 103.958 106.995 -3.037 RESID 86 (G): CA 48.161 48.161 46.593 1.568 RESID 86 (G): H 6.966 6.966 7.659 -0.693 RESID 87 (Y): N 115.851 115.851 121.232 -5.381 RESID 87 (Y): HA 3.940 3.940 4.233 -0.293 RESID 87 (Y): CA 60.197 60.197 60.840 -0.643 RESID 87 (Y): CB 38.233 38.233 37.946 0.288 RESID 87 (Y): H 6.814 6.814 7.361 -0.547 RESID 88 (T): N 109.840 109.840 115.524 -5.684 RESID 88 (T): HA 4.328 4.328 3.974 0.354 RESID 88 (T): CA 66.353 66.353 67.202 -0.849 RESID 88 (T): CB 66.371 66.371 68.651 -2.280 RESID 88 (T): H 8.318 8.318 7.730 0.588 RESID 89 (R): N 121.855 121.855 118.903 2.952 RESID 89 (R): HA 4.077 4.077 4.365 -0.288 RESID 89 (R): CA 59.029 59.029 56.748 2.281 RESID 89 (R): CB 29.273 29.273 29.186 0.088 RESID 89 (R): H 8.320 8.320 7.880 0.440 RESID 90 (K): N 124.436 124.436 121.927 2.509 RESID 90 (K): HA 3.929 3.929 4.011 -0.082 RESID 90 (K): CA 59.862 59.862 59.300 0.562 RESID 90 (K): H 7.379 7.379 8.059 -0.680 RESID 91 (A): N 121.179 121.179 120.017 1.162 RESID 91 (A): HA 3.492 3.492 3.889 -0.397 RESID 91 (A): CA 55.053 55.053 54.715 0.338 RESID 91 (A): CB 15.445 15.445 17.580 -2.135 RESID 91 (A): H 8.460 8.460 7.620 0.840 RESID 92 (A): N 118.165 118.165 121.486 -3.321 RESID 92 (A): HA 4.124 4.124 4.273 -0.149 RESID 92 (A): CA 54.867 54.867 54.902 -0.035 RESID 92 (A): CB 18.020 18.020 18.608 -0.588 RESID 92 (A): H 7.871 7.871 7.678 0.193 RESID 93 (A): N 123.065 123.065 121.702 1.363 RESID 93 (A): HA 3.990 3.990 4.385 -0.395 RESID 93 (A): CA 55.337 55.337 54.978 0.359 RESID 93 (A): CB 16.621 16.621 18.486 -1.865 RESID 93 (A): H 7.649 7.649 7.884 -0.235 RESID 94 (L): N 117.762 117.762 119.371 -1.609 RESID 94 (L): HA 4.116 4.116 3.862 0.254 RESID 94 (L): CA 57.650 57.650 57.627 0.023 RESID 94 (L): CB 41.802 41.802 41.523 0.279 RESID 94 (L): H 7.847 7.847 8.228 -0.381 RESID 95 (E): N 121.139 121.139 118.921 2.218 RESID 95 (E): HA 3.355 3.355 4.064 -0.709 RESID 95 (E): CA 59.128 59.128 59.508 -0.380 RESID 95 (E): CB 29.393 29.393 29.753 -0.360 RESID 95 (E): H 8.971 8.971 8.338 0.633 RESID 96 (A): N 124.630 124.630 119.888 4.742 RESID 96 (A): HA 3.951 3.951 4.112 -0.161 RESID 96 (A): CA 54.572 54.572 53.738 0.834 RESID 96 (A): CB 17.359 17.359 18.431 -1.072 RESID 96 (A): H 7.890 7.890 7.628 0.262 RESID 97 (M): N 115.484 115.484 117.073 -1.589 RESID 97 (M): HA 3.714 3.714 4.430 -0.716 RESID 97 (M): CA 56.071 56.071 53.789 2.282 RESID 97 (M): CB 33.654 33.654 31.983 1.671 RESID 97 (M): H 7.155 7.155 7.448 -0.293 RESID 98 (K): N 112.882 112.882 114.495 -1.613 RESID 98 (K): HA 2.730 2.730 3.269 -0.539 RESID 98 (K): CA 56.752 56.752 57.439 -0.687 RESID 98 (K): CB 28.120 28.120 29.125 -1.004 RESID 98 (K): H 7.597 7.597 7.523 0.074 RESID 99 (D): N 120.642 120.642 120.683 -0.041 RESID 99 (D): HA 4.837 4.837 4.741 0.096 RESID 99 (D): CA 50.762 50.762 53.356 -2.594 RESID 99 (D): CB 37.679 37.679 38.949 -1.270 RESID 99 (D): H 7.888 7.888 8.105 -0.217 RESID 100 (Y): N 117.948 117.948 119.552 -1.604 RESID 100 (Y): HA 3.945 3.945 4.201 -0.256 RESID 100 (Y): CA 61.934 61.934 60.448 1.486 RESID 100 (Y): CB 37.639 37.639 37.180 0.459 RESID 100 (Y): H 6.984 6.984 7.177 -0.193 RESID 101 (T): N 113.752 113.752 109.351 4.401 RESID 101 (T): HA 4.008 4.008 4.083 -0.075 RESID 101 (T): CA 65.857 65.857 65.273 0.584 RESID 101 (T): CB 67.689 67.689 68.340 -0.651 RESID 101 (T): H 8.543 8.543 8.458 0.085 RESID 102 (K): N 120.641 120.641 120.450 0.191 RESID 102 (K): HA 4.142 4.142 4.758 -0.616 RESID 102 (K): CA 59.086 59.086 56.910 2.176 RESID 102 (K): CB 32.179 32.179 32.287 -0.108 RESID 102 (K): H 7.348 7.348 7.693 -0.345 RESID 103 (A): N 120.302 120.302 123.671 -3.369 RESID 103 (A): HA 3.665 3.665 4.003 -0.338 RESID 103 (A): CA 55.656 55.656 55.310 0.346 RESID 103 (A): CB 18.889 18.889 18.658 0.231 RESID 103 (A): H 8.344 8.344 8.418 -0.074 RESID 104 (M): N 116.430 116.430 115.511 0.919 RESID 104 (M): HA 3.939 3.939 4.476 -0.537 RESID 104 (M): CA 61.020 61.020 59.441 1.579 RESID 104 (M): CB 33.904 33.904 32.310 1.594 RESID 104 (M): H 8.375 8.375 8.317 0.058 RESID 105 (D): N 117.449 117.449 120.617 -3.168 RESID 105 (D): HA 4.510 4.510 4.460 0.050 RESID 105 (D): CA 57.113 57.113 57.596 -0.483 RESID 105 (D): CB 40.209 40.209 40.380 -0.171 RESID 105 (D): H 7.319 7.319 8.413 -1.094 RESID 106 (V): N 121.168 121.168 120.005 1.163 RESID 106 (V): HA 3.750 3.750 3.751 -0.001 RESID 106 (V): CA 65.980 65.980 65.460 0.520 RESID 106 (V): CB 30.761 30.761 31.691 -0.930 RESID 106 (V): H 7.825 7.825 7.558 0.267 RESID 107 (Y): N 120.714 120.714 119.994 0.720 RESID 107 (Y): HA 4.271 4.271 4.158 0.113 RESID 107 (Y): CA 62.453 62.453 61.697 0.756 RESID 107 (Y): CB 38.154 38.154 37.680 0.474 RESID 107 (Y): H 9.215 9.215 8.433 0.782 RESID 108 (Q): N 117.293 117.293 118.792 -1.499 RESID 108 (Q): HA 3.833 3.833 3.778 0.055 RESID 108 (Q): CA 58.702 58.702 58.897 -0.195 RESID 108 (Q): CB 28.245 28.245 28.287 -0.042 RESID 108 (Q): H 8.605 8.605 7.893 0.712 RESID 109 (K): N 120.342 120.342 118.220 2.122 RESID 109 (K): HA 4.002 4.002 4.009 -0.007 RESID 109 (K): CA 58.537 58.537 57.842 0.695 RESID 109 (K): CB 31.022 31.022 31.791 -0.769 RESID 109 (K): H 7.571 7.571 7.987 -0.416 RESID 110 (A): N 119.851 119.851 122.708 -2.857 RESID 110 (A): HA 3.779 3.779 4.014 -0.235 RESID 110 (A): CA 55.052 55.052 55.017 0.035 RESID 110 (A): CB 17.688 17.688 18.125 -0.437 RESID 110 (A): H 7.693 7.693 7.655 0.038 RESID 111 (L): N 117.859 117.859 117.519 0.340 RESID 111 (L): HA 4.077 4.077 4.019 0.058 RESID 111 (L): CA 56.211 56.211 57.209 -0.998 RESID 111 (L): CB 41.809 41.809 41.782 0.027 RESID 111 (L): H 7.811 7.811 8.024 -0.213 RESID 112 (D): N 118.421 118.421 118.273 0.148 RESID 112 (D): HA 4.251 4.251 4.435 -0.184 RESID 112 (D): CA 55.762 55.762 56.386 -0.625 RESID 112 (D): CB 39.195 39.195 41.196 -2.001 RESID 112 (D): H 8.099 8.099 7.719 0.380 RESID 113 (L): N 120.299 120.299 119.246 1.053 RESID 113 (L): HA 4.157 4.157 4.068 0.089 RESID 113 (L): CA 56.534 56.534 56.759 -0.225 RESID 113 (L): CB 42.479 42.479 42.546 -0.067 RESID 113 (L): H 7.319 7.319 7.571 -0.252 RESID 114 (D): N 118.196 118.196 113.191 5.005 RESID 114 (D): HA 4.638 4.638 4.770 -0.132 RESID 114 (D): CA 53.188 53.188 53.822 -0.633 RESID 114 (D): CB 41.267 41.267 42.891 -1.624 RESID 114 (D): H 8.190 8.190 7.652 0.538 RESID 115 (S): N 121.421 121.421 119.977 1.444 RESID 115 (S): HA 4.272 4.272 4.258 0.014 RESID 115 (S): CA 60.133 60.133 60.645 -0.512 RESID 115 (S): CB 62.791 62.791 63.142 -0.352 RESID 115 (S): H 8.775 8.775 8.723 0.052 RESID 116 (S): N 116.860 116.860 117.451 -0.591 RESID 116 (S): HA 4.481 4.481 4.326 0.155 RESID 116 (S): CA 57.961 57.961 59.847 -1.886 RESID 116 (S): CB 63.960 63.960 62.555 1.405 RESID 116 (S): H 8.404 8.404 8.349 0.055 RESID 117 (C): N 121.814 121.814 120.184 1.630 RESID 117 (C): HA 4.311 4.311 4.548 -0.237 RESID 117 (C): CA 58.972 58.972 58.076 0.896 RESID 117 (C): CB 25.866 25.866 26.404 -0.538 RESID 117 (C): H 7.401 7.401 7.896 -0.495 RESID 118 (K): N 105.939 105.939 121.250 -15.311 RESID 118 (K): HA 3.972 3.972 3.945 0.027 RESID 118 (K): CA 58.867 58.867 58.983 -0.116 RESID 118 (K): CB 32.356 32.356 31.772 0.584 RESID 118 (K): H 8.647 8.647 8.066 0.581 RESID 119 (E): N 117.724 117.724 117.827 -0.103 RESID 119 (E): HA 4.131 4.131 4.105 0.026 RESID 119 (E): CA 59.000 59.000 58.845 0.155 RESID 119 (E): CB 29.472 29.472 28.984 0.488 RESID 119 (E): H 8.998 8.998 8.375 0.623 RESID 120 (A): N 120.855 120.855 120.979 -0.124 RESID 120 (A): HA 4.368 4.368 4.266 0.102 RESID 120 (A): CA 53.306 53.306 53.957 -0.651 RESID 120 (A): CB 18.113 18.113 18.641 -0.528 RESID 120 (A): H 7.494 7.494 8.174 -0.680 RESID 121 (A): N 123.265 123.265 121.675 1.590 RESID 121 (A): HA 3.995 3.995 4.087 -0.092 RESID 121 (A): CA 54.792 54.792 54.907 -0.115 RESID 121 (A): CB 17.804 17.804 18.464 -0.660 RESID 121 (A): H 7.914 7.914 7.745 0.169 RESID 122 (D): N 118.732 118.732 118.688 0.044 RESID 122 (D): HA 4.271 4.271 4.289 -0.018 RESID 122 (D): CA 56.242 56.242 57.614 -1.372 RESID 122 (D): CB 39.115 39.115 40.721 -1.605 RESID 122 (D): H 8.964 8.964 7.753 1.211 RESID 123 (G): N 108.568 108.568 106.511 2.057 RESID 123 (G): CA 46.614 46.614 46.401 0.213 RESID 123 (G): H 7.572 7.572 7.505 0.067 RESID 124 (Y): N 122.944 122.944 123.331 -0.387 RESID 124 (Y): HA 3.614 3.614 3.650 -0.036 RESID 124 (Y): CA 63.184 63.184 60.429 2.755 RESID 124 (Y): CB 37.897 37.897 38.152 -0.255 RESID 124 (Y): H 8.162 8.162 7.724 0.438 RESID 125 (Q): N 115.988 115.988 117.249 -1.261 RESID 125 (Q): HA 3.875 3.875 3.655 0.220 RESID 125 (Q): CA 58.620 58.620 58.468 0.152 RESID 125 (Q): CB 28.137 28.137 27.913 0.224 RESID 125 (Q): H 7.510 7.510 7.872 -0.362 RESID 126 (R): N 118.626 118.626 119.367 -0.741 RESID 126 (R): HA 3.933 3.933 4.027 -0.094 RESID 126 (R): CA 59.817 59.817 59.002 0.815 RESID 126 (R): CB 31.092 31.092 30.261 0.831 RESID 126 (R): H 8.139 8.139 7.428 0.711 RESID 127 (C): N 116.985 116.985 117.905 -0.920 RESID 127 (C): HA 3.889 3.889 4.092 -0.203 RESID 127 (C): CA 63.963 63.963 62.180 1.783 RESID 127 (C): CB 27.766 27.766 28.045 -0.279 RESID 127 (C): H 8.097 8.097 7.450 0.647 RESID 128 (M): N 120.493 120.493 118.224 2.269 RESID 128 (M): HA 3.989 3.989 3.841 0.148 RESID 128 (M): CA 58.420 58.420 58.454 -0.034 RESID 128 (M): CB 31.539 31.539 31.891 -0.352 RESID 128 (M): H 8.163 8.163 7.842 0.321 RESID 129 (M): N 115.583 115.583 117.712 -2.129 RESID 129 (M): HA 4.211 4.211 4.268 -0.057 RESID 129 (M): CA 56.677 56.677 57.558 -0.881 RESID 129 (M): CB 31.951 31.951 32.159 -0.208 RESID 129 (M): H 7.723 7.723 7.501 0.222 RESID 130 (A): N 121.061 121.061 122.054 -0.993 RESID 130 (A): HA 3.908 3.908 3.795 0.113 RESID 130 (A): CA 53.080 53.080 54.580 -1.500 RESID 130 (A): CB 16.504 16.504 17.628 -1.124 RESID 130 (A): H 7.458 7.458 7.723 -0.265 RESID 131 (Q): N 114.560 114.560 116.286 -1.726 RESID 131 (Q): HA 4.006 4.006 4.174 -0.168 RESID 131 (Q): CA 56.803 56.803 58.047 -1.244 RESID 131 (Q): CB 29.105 29.105 28.815 0.290 RESID 131 (Q): H 7.214 7.214 7.657 -0.443 RESID 132 (Y): N 117.856 117.856 117.947 -0.091 RESID 132 (Y): HA 4.642 4.642 4.705 -0.063 RESID 132 (Y): CA 57.558 57.558 55.076 2.482 RESID 132 (Y): CB 38.312 38.312 36.742 1.570 RESID 132 (Y): H 7.545 7.545 7.447 0.098 N HA C CA CB H RESID 3 (H): -2.484 -0.272 ----- ----- -3.050 0.536 RESID 4 (H): -5.442 0.377 ----- -1.717 -1.282 -0.013 RESID 5 (H): 2.886 0.050 ----- -0.633 -1.540 0.504 RESID 6 (H): -0.371 0.206 ----- -0.663 -2.859 0.255 RESID 7 (H): -3.878 0.320 ----- -1.700 0.193 0.498 RESID 8 (H): -1.934 -0.271 ----- -0.309 -2.375 1.289 RESID 9 (S): 2.962 -0.139 ----- -0.022 -0.796 0.047 RESID 10 (H): -1.143 0.227 ----- ----- ----- 0.181 RESID 11 (M): -2.422 0.052 ----- -1.247 0.184 0.064 RESID 12 (N): 2.901 0.277 ----- -0.865 -0.994 0.448 RESID 13 (P): ----- 0.135 ----- -1.348 -0.364 ----- RESID 14 (D): 3.500 -0.239 ----- 0.208 -1.860 0.624 RESID 15 (L): -2.827 0.027 ----- -1.238 -0.472 -0.745 RESID 16 (A): 1.137 0.038 ----- -1.271 -0.595 0.097 RESID 17 (L): 3.367 -0.137 ----- -1.436 -0.630 0.054 RESID 18 (M): 0.619 -0.079 ----- -0.038 0.295 0.397 RESID 19 (V): -0.866 0.097 ----- -1.817 -0.048 -0.078 RESID 20 (K): 4.566 -0.022 ----- -1.305 0.286 0.518 RESID 21 (N): -0.382 0.084 ----- -1.519 -0.558 0.562 RESID 22 (K): 1.742 -0.419 ----- -0.333 -0.176 0.749 RESID 23 (G): -0.097 ----- ----- 1.135 ----- 0.416 RESID 24 (N): -0.790 0.004 ----- -0.683 -1.379 0.430 RESID 25 (E): 0.968 0.007 ----- -0.168 -0.187 0.332 RESID 26 (C): -2.050 0.139 ----- -0.234 0.279 0.200 RESID 27 (F): 1.356 -0.810 ----- 0.550 1.024 1.088 RESID 28 (Q): 1.038 0.087 ----- 0.226 -0.130 0.753 RESID 29 (K): -0.639 0.060 ----- 0.301 0.145 -0.128 RESID 30 (G): 0.115 ----- ----- -0.040 ----- -0.164 RESID 31 (D): -1.832 -0.328 ----- -2.451 -1.250 0.193 RESID 32 (Y): -5.607 -0.964 ----- -0.471 ----- -1.016 RESID 33 (P): ----- -0.371 ----- 1.037 -0.431 ----- RESID 34 (Q): -1.678 -0.215 ----- -0.449 0.980 -1.682 RESID 35 (A): -1.233 -0.112 ----- 0.340 0.062 0.556 RESID 36 (M): 0.943 -0.167 ----- 0.194 -1.687 0.452 RESID 37 (K): 2.986 -0.170 ----- 0.107 0.072 0.086 RESID 38 (H): -0.991 -0.073 ----- -0.607 -1.703 -0.041 RESID 39 (Y): 0.719 0.002 ----- -0.356 -1.201 0.630 RESID 40 (T): 0.020 -0.052 ----- 0.394 0.359 0.458 RESID 41 (E): 1.783 -0.051 ----- -0.475 -0.196 -0.080 RESID 42 (A): 0.023 -0.135 ----- 0.606 -0.188 0.602 RESID 43 (I): 4.892 -0.450 ----- 0.960 0.634 0.407 RESID 44 (K): 0.143 -0.118 ----- 1.093 -0.180 -0.271 RESID 45 (R): -1.533 -0.218 ----- 0.603 -1.004 -0.425 RESID 46 (N): -0.847 -0.084 ----- -0.252 -0.789 -0.217 RESID 47 (P): ----- 0.153 ----- -0.085 -0.280 ----- RESID 48 (K): 1.586 0.201 ----- -0.645 -0.694 0.047 RESID 49 (D): -2.983 0.094 ----- -1.121 0.116 -0.392 RESID 50 (A): -0.266 -0.015 ----- 0.567 1.264 0.393 RESID 51 (K): -3.349 -0.355 ----- 0.607 -0.076 -0.548 RESID 52 (L): -3.243 -0.267 ----- -0.312 1.051 -0.180 RESID 53 (Y): -1.813 -0.190 ----- 0.191 0.474 -0.428 RESID 54 (S): -1.412 -0.222 ----- 0.673 -0.681 -0.753 RESID 55 (N): -0.974 -0.138 ----- -0.968 -1.986 -0.152 RESID 56 (R): 3.967 0.596 ----- 4.934 0.329 1.226 RESID 57 (A): 1.205 0.098 ----- 1.281 1.633 0.875 RESID 58 (A): -0.198 0.122 ----- 0.086 -0.616 -0.187 RESID 59 (C): 1.313 -0.112 ----- 1.304 0.614 0.200 RESID 60 (Y): -0.662 0.103 ----- 1.930 1.395 0.445 RESID 61 (T): 5.088 1.636 ----- 2.166 -0.378 1.006 RESID 62 (K): 0.867 -0.269 ----- -0.972 -1.151 -0.263 RESID 63 (L): -0.591 -0.134 ----- -0.945 -0.806 -0.105 RESID 64 (L): -1.352 -1.181 ----- -0.995 -1.713 -0.085 RESID 65 (E): 1.959 -0.099 ----- -1.440 -1.253 0.071 RESID 66 (F): -0.891 -0.121 ----- -1.090 -0.549 -0.818 RESID 67 (Q): -0.636 -0.052 ----- -0.184 -1.111 0.020 RESID 68 (L): 0.616 -0.220 ----- 0.595 -2.703 -0.500 RESID 69 (A): -0.336 -0.119 ----- 1.005 -0.033 0.194 RESID 70 (L): 0.165 -0.245 ----- 1.105 -1.205 0.659 RESID 71 (K): 1.367 -0.299 ----- 0.312 ----- -0.546 RESID 72 (D): 1.249 0.053 ----- -0.274 -0.893 -0.859 RESID 73 (C): 1.276 -0.426 ----- 2.656 -1.710 0.305 RESID 74 (E): -2.597 -0.211 ----- -0.539 -1.416 0.068 RESID 75 (E): 2.011 -0.293 ----- 0.527 -3.258 -0.613 RESID 76 (C): -1.498 -0.023 ----- 3.422 0.581 0.268 RESID 77 (I): -2.494 -0.794 ----- 0.119 0.458 0.332 RESID 78 (Q): -0.345 -0.212 ----- 0.406 -0.574 -0.379 RESID 79 (L): -0.233 -0.201 ----- 0.631 0.797 0.759 RESID 80 (E): 0.228 0.031 ----- 0.293 -0.454 0.613 RESID 81 (P): ----- 0.208 ----- 0.070 -1.456 ----- RESID 82 (T): -3.367 0.061 ----- 0.911 -0.107 0.128 RESID 83 (F): 2.496 0.479 ----- -0.612 0.019 0.141 RESID 84 (I): 6.911 0.052 ----- -0.159 0.046 0.818 RESID 85 (K): -2.977 0.160 ----- -0.801 0.499 -2.277 RESID 86 (G): -3.037 ----- ----- 1.568 ----- -0.693 RESID 87 (Y): -5.381 -0.293 ----- -0.643 0.288 -0.547 RESID 88 (T): -5.684 0.354 ----- -0.849 -2.280 0.588 RESID 89 (R): 2.952 -0.288 ----- 2.281 0.088 0.440 RESID 90 (K): 2.509 -0.082 ----- 0.562 ----- -0.680 RESID 91 (A): 1.162 -0.397 ----- 0.338 -2.135 0.840 RESID 92 (A): -3.321 -0.149 ----- -0.035 -0.588 0.193 RESID 93 (A): 1.363 -0.395 ----- 0.359 -1.865 -0.235 RESID 94 (L): -1.609 0.254 ----- 0.023 0.279 -0.381 RESID 95 (E): 2.218 -0.709 ----- -0.380 -0.360 0.633 RESID 96 (A): 4.742 -0.161 ----- 0.834 -1.072 0.262 RESID 97 (M): -1.589 -0.716 ----- 2.282 1.671 -0.293 RESID 98 (K): -1.613 -0.539 ----- -0.687 -1.004 0.074 RESID 99 (D): -0.041 0.096 ----- -2.594 -1.270 -0.217 RESID 100 (Y): -1.604 -0.256 ----- 1.486 0.459 -0.193 RESID 101 (T): 4.401 -0.075 ----- 0.584 -0.651 0.085 RESID 102 (K): 0.191 -0.616 ----- 2.176 -0.108 -0.345 RESID 103 (A): -3.369 -0.338 ----- 0.346 0.231 -0.074 RESID 104 (M): 0.919 -0.537 ----- 1.579 1.594 0.058 RESID 105 (D): -3.168 0.050 ----- -0.483 -0.171 -1.094 RESID 106 (V): 1.163 -0.001 ----- 0.520 -0.930 0.267 RESID 107 (Y): 0.720 0.113 ----- 0.756 0.474 0.782 RESID 108 (Q): -1.499 0.055 ----- -0.195 -0.042 0.712 RESID 109 (K): 2.122 -0.007 ----- 0.695 -0.769 -0.416 RESID 110 (A): -2.857 -0.235 ----- 0.035 -0.437 0.038 RESID 111 (L): 0.340 0.058 ----- -0.998 0.027 -0.213 RESID 112 (D): 0.148 -0.184 ----- -0.625 -2.001 0.380 RESID 113 (L): 1.053 0.089 ----- -0.225 -0.067 -0.252 RESID 114 (D): 5.005 -0.132 ----- -0.633 -1.624 0.538 RESID 115 (S): 1.444 0.014 ----- -0.512 -0.352 0.052 RESID 116 (S): -0.591 0.155 ----- -1.886 1.405 0.055 RESID 117 (C): 1.630 -0.237 ----- 0.896 -0.538 -0.495 RESID 118 (K): -15.311 0.027 ----- -0.116 0.584 0.581 RESID 119 (E): -0.103 0.026 ----- 0.155 0.488 0.623 RESID 120 (A): -0.124 0.102 ----- -0.651 -0.528 -0.680 RESID 121 (A): 1.590 -0.092 ----- -0.115 -0.660 0.169 RESID 122 (D): 0.044 -0.018 ----- -1.372 -1.605 1.211 RESID 123 (G): 2.057 ----- ----- 0.213 ----- 0.067 RESID 124 (Y): -0.387 -0.036 ----- 2.755 -0.255 0.438 RESID 125 (Q): -1.261 0.220 ----- 0.152 0.224 -0.362 RESID 126 (R): -0.741 -0.094 ----- 0.815 0.831 0.711 RESID 127 (C): -0.920 -0.203 ----- 1.783 -0.279 0.647 RESID 128 (M): 2.269 0.148 ----- -0.034 -0.352 0.321 RESID 129 (M): -2.129 -0.057 ----- -0.881 -0.208 0.222 RESID 130 (A): -0.993 0.113 ----- -1.500 -1.124 -0.265 RESID 131 (Q): -1.726 -0.168 ----- -1.244 0.290 -0.443 RESID 132 (Y): -0.091 -0.063 ----- 2.482 1.570 0.098 DATA CS_STAT_INFO N RMS: 2.683 ppm Count: 127 Average Difference: 0.143 +/- 2.689 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 136 Average Difference: 0.095 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 129 Average Difference: -0.057 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.084 ppm Count: 122 Average Difference: 0.426 +/- 1.000 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 127 Average Difference: -0.090 +/- 0.553 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 109.702 0.284 RESID 2 (G): CA 44.810 44.810 44.902 -0.092 RESID 2 (G): H 8.520 8.520 8.331 0.189 RESID 3 (H): N 117.442 117.442 122.926 -5.484 RESID 3 (H): HA 4.620 4.620 4.696 -0.076 RESID 3 (H): CB 28.428 28.428 29.967 -1.539 RESID 3 (H): H 8.406 8.406 7.909 0.497 RESID 4 (H): N 118.932 118.932 121.151 -2.219 RESID 4 (H): HA 4.628 4.628 4.257 0.371 RESID 4 (H): CA 54.907 54.907 57.267 -2.360 RESID 4 (H): CB 28.198 28.198 30.864 -2.666 RESID 4 (H): H 8.552 8.552 8.658 -0.106 RESID 5 (H): N 119.580 119.580 117.973 1.607 RESID 5 (H): HA 4.648 4.648 4.460 0.188 RESID 5 (H): CA 55.133 55.133 56.331 -1.198 RESID 5 (H): CB 28.761 28.761 29.637 -0.876 RESID 5 (H): H 8.615 8.615 7.921 0.694 RESID 6 (H): N 121.369 121.369 121.250 0.119 RESID 6 (H): HA 4.648 4.648 4.565 0.083 RESID 6 (H): CA 54.949 54.949 54.883 0.066 RESID 6 (H): CB 29.100 29.100 30.991 -1.891 RESID 6 (H): H 8.732 8.732 8.575 0.157 RESID 7 (H): N 120.276 120.276 120.372 -0.096 RESID 7 (H): HA 4.642 4.642 4.277 0.365 RESID 7 (H): CA 55.147 55.147 56.944 -1.797 RESID 7 (H): CB 28.825 28.825 30.182 -1.357 RESID 7 (H): H 8.708 8.708 8.603 0.105 RESID 8 (H): N 120.007 120.007 125.865 -5.858 RESID 8 (H): HA 4.696 4.696 4.653 0.043 RESID 8 (H): CA 54.861 54.861 56.003 -1.142 RESID 8 (H): CB 28.696 28.696 28.748 -0.052 RESID 8 (H): H 8.708 8.708 8.465 0.243 RESID 9 (S): N 117.977 117.977 116.647 1.330 RESID 9 (S): HA 4.404 4.404 4.616 -0.212 RESID 9 (S): CA 57.718 57.718 58.672 -0.954 RESID 9 (S): CB 63.246 63.246 63.592 -0.346 RESID 9 (S): H 8.535 8.535 8.046 0.489 RESID 10 (H): N 120.441 120.441 119.655 0.786 RESID 10 (H): HA 4.695 4.695 4.809 -0.114 RESID 10 (H): H 8.744 8.744 7.605 1.139 RESID 11 (M): N 122.004 122.004 122.152 -0.148 RESID 11 (M): HA 4.427 4.427 4.301 0.126 RESID 11 (M): CA 54.665 54.665 57.007 -2.342 RESID 11 (M): CB 32.913 32.913 32.870 0.043 RESID 11 (M): H 8.443 8.443 8.303 0.140 RESID 12 (N): N 121.852 121.852 115.996 5.856 RESID 12 (N): HA 4.937 4.937 5.090 -0.153 RESID 12 (N): CA 51.380 51.380 50.814 0.566 RESID 12 (N): CB 38.313 38.313 39.047 -0.734 RESID 12 (N): H 8.631 8.631 8.174 0.457 RESID 13 (P): HA 4.360 4.360 4.327 0.033 RESID 13 (P): CA 63.149 63.149 64.703 -1.554 RESID 13 (P): CB 31.752 31.752 32.185 -0.433 RESID 14 (D): N 119.643 119.643 115.112 4.531 RESID 14 (D): HA 4.543 4.543 4.637 -0.094 RESID 14 (D): CA 54.028 54.028 53.979 0.049 RESID 14 (D): CB 39.762 39.762 41.046 -1.284 RESID 14 (D): H 8.344 8.344 7.859 0.485 RESID 15 (L): N 123.333 123.333 125.935 -2.602 RESID 15 (L): HA 4.149 4.149 4.126 0.023 RESID 15 (L): CA 56.443 56.443 57.600 -1.157 RESID 15 (L): CB 41.376 41.376 41.936 -0.560 RESID 15 (L): H 8.119 8.119 8.715 -0.596 RESID 16 (A): N 121.879 121.879 120.748 1.131 RESID 16 (A): HA 4.114 4.114 4.142 -0.028 RESID 16 (A): CA 53.370 53.370 54.663 -1.293 RESID 16 (A): CB 18.048 18.048 18.208 -0.160 RESID 16 (A): H 8.212 8.212 7.937 0.275 RESID 17 (L): N 118.990 118.990 115.933 3.057 RESID 17 (L): HA 4.139 4.139 4.335 -0.196 RESID 17 (L): CA 56.109 56.109 57.510 -1.401 RESID 17 (L): CB 41.376 41.376 42.086 -0.710 RESID 17 (L): H 7.719 7.719 7.642 0.077 RESID 18 (M): N 118.534 118.534 117.096 1.438 RESID 18 (M): HA 4.274 4.274 4.368 -0.094 RESID 18 (M): CA 56.497 56.497 56.562 -0.065 RESID 18 (M): CB 31.787 31.787 32.238 -0.451 RESID 18 (M): H 7.996 7.996 7.589 0.407 RESID 19 (V): N 119.243 119.243 119.201 0.042 RESID 19 (V): HA 3.833 3.833 3.740 0.093 RESID 19 (V): CA 63.734 63.734 65.382 -1.648 RESID 19 (V): CB 31.656 31.656 31.554 0.102 RESID 19 (V): H 7.915 7.915 7.882 0.033 RESID 20 (K): N 123.321 123.321 118.428 4.893 RESID 20 (K): HA 3.977 3.977 4.160 -0.183 RESID 20 (K): CA 58.343 58.343 59.052 -0.709 RESID 20 (K): CB 31.996 31.996 31.669 0.327 RESID 20 (K): H 8.139 8.139 7.618 0.521 RESID 21 (N): N 118.732 118.732 118.203 0.529 RESID 21 (N): HA 4.578 4.578 4.666 -0.088 RESID 21 (N): CA 54.240 54.240 55.891 -1.651 RESID 21 (N): CB 37.739 37.739 38.080 -0.341 RESID 21 (N): H 8.349 8.349 7.726 0.623 RESID 22 (K): N 121.941 121.941 118.797 3.144 RESID 22 (K): HA 4.024 4.024 4.356 -0.332 RESID 22 (K): CA 58.310 58.310 58.102 0.208 RESID 22 (K): CB 31.519 31.519 31.196 0.323 RESID 22 (K): H 8.185 8.185 7.515 0.670 RESID 23 (G): N 107.792 107.792 109.252 -1.460 RESID 23 (G): CA 47.766 47.766 46.929 0.837 RESID 23 (G): H 8.336 8.336 7.706 0.630 RESID 24 (N): N 120.049 120.049 120.065 -0.016 RESID 24 (N): HA 4.584 4.584 4.540 0.044 RESID 24 (N): CA 55.201 55.201 55.303 -0.102 RESID 24 (N): CB 37.570 37.570 38.657 -1.087 RESID 24 (N): H 8.337 8.337 7.787 0.550 RESID 25 (E): N 121.510 121.510 121.297 0.213 RESID 25 (E): HA 4.047 4.047 4.149 -0.102 RESID 25 (E): CA 58.976 58.976 59.304 -0.328 RESID 25 (E): CB 29.103 29.103 29.350 -0.247 RESID 25 (E): H 8.366 8.366 8.077 0.289 RESID 26 (C): N 116.512 116.512 118.245 -1.733 RESID 26 (C): HA 4.102 4.102 4.133 -0.031 RESID 26 (C): CA 63.004 63.004 63.292 -0.288 RESID 26 (C): CB 26.256 26.256 26.841 -0.585 RESID 26 (C): H 8.092 8.092 7.959 0.133 RESID 27 (F): N 122.066 122.066 120.118 1.948 RESID 27 (F): HA 3.752 3.752 4.232 -0.480 RESID 27 (F): CA 61.480 61.480 62.013 -0.533 RESID 27 (F): CB 39.902 39.902 39.237 0.665 RESID 27 (F): H 8.756 8.756 7.585 1.171 RESID 28 (Q): N 119.430 119.430 119.395 0.035 RESID 28 (Q): HA 4.016 4.016 4.278 -0.262 RESID 28 (Q): CA 58.125 58.125 58.148 -0.023 RESID 28 (Q): CB 28.210 28.210 28.424 -0.214 RESID 28 (Q): H 8.574 8.574 8.039 0.535 RESID 29 (K): N 116.011 116.011 117.107 -1.096 RESID 29 (K): HA 4.244 4.244 4.273 -0.029 RESID 29 (K): CA 56.098 56.098 55.748 0.350 RESID 29 (K): CB 32.536 32.536 32.523 0.013 RESID 29 (K): H 7.410 7.410 7.488 -0.078 RESID 30 (G): N 107.636 107.636 107.217 0.419 RESID 30 (G): CA 44.583 44.583 44.599 -0.016 RESID 30 (G): H 7.566 7.566 7.744 -0.178 RESID 31 (D): N 120.587 120.587 123.349 -2.762 RESID 31 (D): HA 4.668 4.668 4.557 0.111 RESID 31 (D): CA 51.041 51.041 52.697 -1.655 RESID 31 (D): CB 38.718 38.718 40.024 -1.306 RESID 31 (D): H 7.826 7.826 7.493 0.333 RESID 32 (Y): N 120.190 120.190 124.498 -4.308 RESID 32 (Y): HA 3.772 3.772 4.403 -0.631 RESID 32 (Y): CA 62.254 62.254 59.913 2.341 RESID 32 (Y): H 7.313 7.313 7.632 -0.319 RESID 33 (P): HA 4.220 4.220 4.165 0.055 RESID 33 (P): CA 66.355 66.355 66.038 0.317 RESID 33 (P): CB 31.287 31.287 31.412 -0.125 RESID 34 (Q): N 115.797 115.797 118.046 -2.249 RESID 34 (Q): HA 3.925 3.925 3.829 0.096 RESID 34 (Q): CA 58.164 58.164 58.185 -0.021 RESID 34 (Q): CB 28.378 28.378 27.835 0.543 RESID 34 (Q): H 7.278 7.278 8.015 -0.737 RESID 35 (A): N 121.852 121.852 122.894 -1.042 RESID 35 (A): HA 4.072 4.072 4.136 -0.064 RESID 35 (A): CA 55.597 55.597 55.082 0.515 RESID 35 (A): CB 18.545 18.545 18.427 0.118 RESID 35 (A): H 8.376 8.376 7.967 0.409 RESID 36 (M): N 116.867 116.867 117.577 -0.710 RESID 36 (M): HA 3.887 3.887 4.442 -0.555 RESID 36 (M): CA 59.400 59.400 57.342 2.058 RESID 36 (M): CB 30.626 30.626 31.727 -1.101 RESID 36 (M): H 8.538 8.538 7.835 0.703 RESID 37 (K): N 122.037 122.037 120.598 1.439 RESID 37 (K): HA 3.912 3.912 3.952 -0.040 RESID 37 (K): CA 59.225 59.225 60.005 -0.780 RESID 37 (K): CB 32.196 32.196 32.226 -0.030 RESID 37 (K): H 7.599 7.599 8.123 -0.524 RESID 38 (H): N 117.718 117.718 118.418 -0.700 RESID 38 (H): HA 4.635 4.635 4.269 0.366 RESID 38 (H): CA 58.000 58.000 59.131 -1.131 RESID 38 (H): CB 28.000 28.000 29.921 -1.921 RESID 38 (H): H 7.908 7.908 7.919 -0.011 RESID 39 (Y): N 118.987 118.987 119.272 -0.285 RESID 39 (Y): HA 4.465 4.465 4.182 0.283 RESID 39 (Y): CA 60.253 60.253 60.838 -0.585 RESID 39 (Y): CB 36.791 36.791 37.495 -0.704 RESID 39 (Y): H 9.156 9.156 8.337 0.819 RESID 40 (T): N 117.147 117.147 115.681 1.466 RESID 40 (T): HA 3.872 3.872 3.907 -0.035 RESID 40 (T): CA 67.449 67.449 66.873 0.576 RESID 40 (T): CB 68.728 68.728 68.519 0.209 RESID 40 (T): H 8.476 8.476 8.041 0.435 RESID 41 (E): N 122.067 122.067 121.513 0.554 RESID 41 (E): HA 3.979 3.979 4.083 -0.104 RESID 41 (E): CA 58.745 58.745 59.023 -0.278 RESID 41 (E): CB 28.723 28.723 29.313 -0.590 RESID 41 (E): H 7.762 7.762 8.086 -0.324 RESID 42 (A): N 122.040 122.040 121.613 0.427 RESID 42 (A): HA 3.969 3.969 4.091 -0.122 RESID 42 (A): CA 55.169 55.169 54.802 0.367 RESID 42 (A): CB 18.370 18.370 18.451 -0.080 RESID 42 (A): H 8.191 8.191 7.623 0.568 RESID 43 (I): N 122.662 122.662 117.785 4.877 RESID 43 (I): HA 3.316 3.316 3.712 -0.396 RESID 43 (I): CA 64.598 64.598 63.637 0.961 RESID 43 (I): CB 38.487 38.487 37.636 0.851 RESID 43 (I): H 8.427 8.427 8.038 0.389 RESID 44 (K): N 117.349 117.349 117.921 -0.572 RESID 44 (K): HA 3.941 3.941 4.110 -0.169 RESID 44 (K): CA 58.701 58.701 57.836 0.865 RESID 44 (K): CB 31.991 31.991 31.919 0.072 RESID 44 (K): H 7.473 7.473 7.369 0.104 RESID 45 (R): N 114.723 114.723 116.305 -1.582 RESID 45 (R): HA 4.173 4.173 4.316 -0.143 RESID 45 (R): CA 57.406 57.406 57.116 0.290 RESID 45 (R): CB 30.337 30.337 30.930 -0.593 RESID 45 (R): H 7.150 7.150 7.399 -0.249 RESID 46 (N): N 115.919 115.919 115.960 -0.041 RESID 46 (N): HA 5.073 5.073 5.160 -0.087 RESID 46 (N): CA 51.157 51.157 51.441 -0.284 RESID 46 (N): CB 38.631 38.631 39.536 -0.905 RESID 46 (N): H 7.885 7.885 8.019 -0.134 RESID 47 (P): HA 4.732 4.732 4.562 0.170 RESID 47 (P): CA 64.205 64.205 64.360 -0.155 RESID 47 (P): CB 31.954 31.954 32.120 -0.166 RESID 48 (K): N 118.494 118.494 116.300 2.194 RESID 48 (K): HA 4.635 4.635 4.402 0.233 RESID 48 (K): CA 55.000 55.000 55.542 -0.542 RESID 48 (K): CB 31.427 31.427 31.893 -0.466 RESID 48 (K): H 8.154 8.154 8.017 0.137 RESID 49 (D): N 119.387 119.387 121.421 -2.034 RESID 49 (D): HA 4.690 4.690 4.731 -0.041 RESID 49 (D): CA 52.878 52.878 53.962 -1.084 RESID 49 (D): CB 40.026 40.026 42.543 -2.517 RESID 49 (D): H 7.317 7.317 7.541 -0.224 RESID 50 (A): N 128.206 128.206 128.741 -0.535 RESID 50 (A): HA 4.041 4.041 4.166 -0.125 RESID 50 (A): CA 55.564 55.564 55.010 0.554 RESID 50 (A): CB 20.090 20.090 19.042 1.048 RESID 50 (A): H 8.466 8.466 8.778 -0.312 RESID 51 (K): N 113.628 113.628 119.158 -5.530 RESID 51 (K): HA 3.877 3.877 4.276 -0.399 RESID 51 (K): CA 59.314 59.314 58.177 1.137 RESID 51 (K): CB 31.320 31.320 31.533 -0.213 RESID 51 (K): H 7.985 7.985 7.703 0.282 RESID 52 (L): N 117.207 117.207 120.235 -3.028 RESID 52 (L): HA 3.672 3.672 3.867 -0.195 RESID 52 (L): CA 57.278 57.278 58.039 -0.761 RESID 52 (L): CB 42.092 42.092 40.983 1.109 RESID 52 (L): H 7.323 7.323 8.027 -0.704 RESID 53 (Y): N 116.167 116.167 117.209 -1.042 RESID 53 (Y): HA 3.878 3.878 4.181 -0.303 RESID 53 (Y): CA 61.573 61.573 61.482 0.091 RESID 53 (Y): CB 38.147 38.147 38.151 -0.004 RESID 53 (Y): H 6.955 6.955 7.498 -0.543 RESID 54 (S): N 112.799 112.799 114.460 -1.661 RESID 54 (S): HA 3.976 3.976 4.200 -0.224 RESID 54 (S): CA 61.200 61.200 61.369 -0.169 RESID 54 (S): CB 62.184 62.184 62.377 -0.193 RESID 54 (S): H 7.661 7.661 7.913 -0.252 RESID 55 (N): N 119.126 119.126 121.420 -2.294 RESID 55 (N): HA 4.099 4.099 4.319 -0.220 RESID 55 (N): CA 55.241 55.241 55.450 -0.209 RESID 55 (N): CB 36.277 36.277 37.534 -1.257 RESID 55 (N): H 7.729 7.729 8.089 -0.360 RESID 56 (R): N 122.589 122.589 120.118 2.471 RESID 56 (R): HA 4.133 4.133 3.787 0.346 RESID 56 (R): CA 61.560 61.560 59.074 2.486 RESID 56 (R): CB 29.069 29.069 29.888 -0.819 RESID 56 (R): H 8.329 8.329 7.170 1.159 RESID 57 (A): N 122.569 122.569 121.247 1.322 RESID 57 (A): HA 4.260 4.260 4.253 0.007 RESID 57 (A): CA 56.075 56.075 55.067 1.008 RESID 57 (A): CB 19.889 19.889 18.400 1.489 RESID 57 (A): H 8.857 8.857 8.350 0.507 RESID 58 (A): N 120.015 120.015 120.713 -0.698 RESID 58 (A): HA 4.083 4.083 4.137 -0.054 RESID 58 (A): CA 55.050 55.050 54.288 0.762 RESID 58 (A): CB 17.824 17.824 18.022 -0.198 RESID 58 (A): H 7.574 7.574 7.647 -0.073 RESID 59 (C): N 117.074 117.074 117.586 -0.512 RESID 59 (C): HA 4.062 4.062 4.228 -0.166 RESID 59 (C): CA 63.245 63.245 64.276 -1.031 RESID 59 (C): CB 26.827 26.827 27.698 -0.871 RESID 59 (C): H 7.523 7.523 7.509 0.014 RESID 60 (Y): N 118.554 118.554 119.717 -1.163 RESID 60 (Y): HA 4.287 4.287 4.071 0.216 RESID 60 (Y): CA 60.904 60.904 60.178 0.726 RESID 60 (Y): CB 38.277 38.277 37.272 1.005 RESID 60 (Y): H 8.684 8.684 8.212 0.472 RESID 61 (T): N 116.951 116.951 111.920 5.031 RESID 61 (T): HA 4.264 4.264 2.774 1.490 RESID 61 (T): CA 67.645 67.645 65.259 2.386 RESID 61 (T): CB 67.784 67.784 68.245 -0.461 RESID 61 (T): H 8.572 8.572 8.051 0.521 RESID 62 (K): N 122.578 122.578 122.513 0.065 RESID 62 (K): HA 3.924 3.924 4.117 -0.193 RESID 62 (K): CA 57.206 57.206 58.279 -1.073 RESID 62 (K): CB 30.794 30.794 32.133 -1.339 RESID 62 (K): H 7.410 7.410 7.544 -0.134 RESID 63 (L): N 117.404 117.404 119.096 -1.692 RESID 63 (L): HA 4.216 4.216 4.373 -0.157 RESID 63 (L): CA 54.045 54.045 54.959 -0.914 RESID 63 (L): CB 41.643 41.643 42.609 -0.966 RESID 63 (L): H 7.397 7.397 7.619 -0.222 RESID 64 (L): N 113.668 113.668 114.946 -1.278 RESID 64 (L): HA 2.970 2.970 4.225 -1.255 RESID 64 (L): CA 54.818 54.818 56.431 -1.613 RESID 64 (L): CB 37.251 37.251 39.216 -1.965 RESID 64 (L): H 7.457 7.457 7.674 -0.217 RESID 65 (E): N 120.636 120.636 120.108 0.528 RESID 65 (E): HA 4.403 4.403 4.427 -0.024 RESID 65 (E): CA 53.230 53.230 55.177 -1.947 RESID 65 (E): CB 27.090 27.090 27.265 -0.175 RESID 65 (E): H 8.085 8.085 8.250 -0.165 RESID 66 (F): N 118.292 118.292 120.694 -2.402 RESID 66 (F): HA 4.026 4.026 4.091 -0.065 RESID 66 (F): CA 60.989 60.989 62.281 -1.292 RESID 66 (F): CB 38.283 38.283 38.692 -0.409 RESID 66 (F): H 6.812 6.812 7.976 -1.164 RESID 67 (Q): N 117.166 117.166 117.589 -0.423 RESID 67 (Q): HA 3.983 3.983 4.009 -0.026 RESID 67 (Q): CA 58.678 58.678 58.760 -0.082 RESID 67 (Q): CB 26.844 26.844 27.852 -1.008 RESID 67 (Q): H 8.589 8.589 8.647 -0.058 RESID 68 (L): N 119.871 119.871 119.385 0.486 RESID 68 (L): HA 3.766 3.766 4.002 -0.236 RESID 68 (L): CA 57.475 57.475 56.632 0.843 RESID 68 (L): CB 38.020 38.020 41.022 -3.002 RESID 68 (L): H 7.422 7.422 7.813 -0.391 RESID 69 (A): N 121.380 121.380 121.958 -0.578 RESID 69 (A): HA 4.133 4.133 4.136 -0.003 RESID 69 (A): CA 55.828 55.828 55.093 0.735 RESID 69 (A): CB 18.507 18.507 18.299 0.208 RESID 69 (A): H 7.871 7.871 7.739 0.132 RESID 70 (L): N 118.569 118.569 119.167 -0.598 RESID 70 (L): HA 3.814 3.814 3.954 -0.140 RESID 70 (L): CA 58.579 58.579 57.825 0.754 RESID 70 (L): CB 40.926 40.926 41.856 -0.930 RESID 70 (L): H 8.519 8.519 8.308 0.211 RESID 71 (K): N 119.700 119.700 117.282 2.418 RESID 71 (K): HA 3.977 3.977 4.038 -0.061 RESID 71 (K): CA 59.195 59.195 59.125 0.070 RESID 71 (K): H 7.619 7.619 7.428 0.191 RESID 72 (D): N 121.506 121.506 119.532 1.974 RESID 72 (D): HA 4.614 4.614 4.740 -0.126 RESID 72 (D): CA 57.293 57.293 57.115 0.178 RESID 72 (D): CB 39.982 39.982 41.840 -1.859 RESID 72 (D): H 7.460 7.460 8.491 -1.031 RESID 73 (C): N 118.302 118.302 115.836 2.466 RESID 73 (C): HA 3.834 3.834 4.511 -0.677 RESID 73 (C): CA 64.687 64.687 60.457 4.230 RESID 73 (C): CB 26.546 26.546 28.530 -1.984 RESID 73 (C): H 8.366 8.366 7.550 0.816 RESID 74 (E): N 117.660 117.660 121.102 -3.442 RESID 74 (E): HA 3.901 3.901 4.021 -0.120 RESID 74 (E): CA 58.213 58.213 59.050 -0.837 RESID 74 (E): CB 28.016 28.016 29.331 -1.315 RESID 74 (E): H 8.244 8.244 8.040 0.204 RESID 75 (E): N 119.807 119.807 117.475 2.332 RESID 75 (E): HA 3.893 3.893 4.104 -0.211 RESID 75 (E): CA 58.149 58.149 58.464 -0.315 RESID 75 (E): CB 26.674 26.674 29.457 -2.783 RESID 75 (E): H 7.394 7.394 7.785 -0.391 RESID 76 (C): N 118.342 118.342 118.007 0.335 RESID 76 (C): HA 3.841 3.841 3.823 0.018 RESID 76 (C): CA 64.303 64.303 61.861 2.442 RESID 76 (C): CB 26.371 26.371 25.630 0.741 RESID 76 (C): H 7.852 7.852 7.374 0.478 RESID 77 (I): N 117.728 117.728 118.491 -0.763 RESID 77 (I): HA 3.480 3.480 3.974 -0.494 RESID 77 (I): CA 64.209 64.209 63.709 0.500 RESID 77 (I): CB 38.549 38.549 37.743 0.806 RESID 77 (I): H 7.897 7.897 7.320 0.577 RESID 78 (Q): N 117.037 117.037 116.593 0.444 RESID 78 (Q): HA 3.905 3.905 4.111 -0.206 RESID 78 (Q): CA 58.214 58.214 57.345 0.869 RESID 78 (Q): CB 28.350 28.350 28.991 -0.641 RESID 78 (Q): H 7.655 7.655 7.627 0.028 RESID 79 (L): N 118.180 118.180 118.760 -0.580 RESID 79 (L): HA 4.095 4.095 4.384 -0.289 RESID 79 (L): CA 56.515 56.515 55.753 0.762 RESID 79 (L): CB 44.044 44.044 43.597 0.447 RESID 79 (L): H 8.021 8.021 7.197 0.824 RESID 80 (E): N 117.250 117.250 117.329 -0.079 RESID 80 (E): HA 4.836 4.836 4.743 0.093 RESID 80 (E): CA 53.542 53.542 53.263 0.279 RESID 80 (E): CB 30.779 30.779 32.083 -1.304 RESID 80 (E): H 8.403 8.403 8.066 0.337 RESID 81 (P): HA 4.866 4.866 4.556 0.310 RESID 81 (P): CA 64.745 64.745 64.856 -0.111 RESID 81 (P): CB 31.752 31.752 32.124 -0.372 RESID 82 (T): N 107.443 107.443 109.734 -2.291 RESID 82 (T): HA 4.607 4.607 4.168 0.439 RESID 82 (T): CA 61.139 61.139 60.805 0.334 RESID 82 (T): CB 68.785 68.785 67.932 0.853 RESID 82 (T): H 8.129 8.129 8.122 0.007 RESID 83 (F): N 123.490 123.490 121.026 2.464 RESID 83 (F): HA 5.130 5.130 4.548 0.582 RESID 83 (F): CA 55.712 55.712 56.650 -0.938 RESID 83 (F): CB 38.263 38.263 37.813 0.450 RESID 83 (F): H 8.022 8.022 7.721 0.301 RESID 84 (I): N 131.837 131.837 125.941 5.896 RESID 84 (I): HA 3.950 3.950 3.548 0.402 RESID 84 (I): CA 64.230 64.230 64.370 -0.140 RESID 84 (I): CB 37.969 37.969 37.941 0.028 RESID 84 (I): H 8.955 8.955 8.326 0.629 RESID 85 (K): N 115.465 115.465 120.739 -5.274 RESID 85 (K): HA 4.458 4.458 4.107 0.351 RESID 85 (K): CA 56.336 56.336 58.839 -2.503 RESID 85 (K): CB 31.481 31.481 31.111 0.370 RESID 85 (K): H 6.000 6.000 8.471 -2.471 RESID 86 (G): N 103.958 103.958 107.442 -3.484 RESID 86 (G): CA 48.161 48.161 47.271 0.890 RESID 86 (G): H 6.966 6.966 8.686 -1.720 RESID 87 (Y): N 115.851 115.851 121.468 -5.617 RESID 87 (Y): HA 3.940 3.940 4.062 -0.122 RESID 87 (Y): CA 60.197 60.197 60.901 -0.704 RESID 87 (Y): CB 38.233 38.233 37.463 0.770 RESID 87 (Y): H 6.814 6.814 7.482 -0.668 RESID 88 (T): N 109.840 109.840 115.824 -5.984 RESID 88 (T): HA 4.328 4.328 4.038 0.290 RESID 88 (T): CA 66.353 66.353 66.353 -0.000 RESID 88 (T): CB 66.371 66.371 68.412 -2.041 RESID 88 (T): H 8.318 8.318 8.297 0.021 RESID 89 (R): N 121.855 121.855 119.626 2.229 RESID 89 (R): HA 4.077 4.077 4.303 -0.226 RESID 89 (R): CA 59.029 59.029 57.215 1.814 RESID 89 (R): CB 29.273 29.273 29.522 -0.249 RESID 89 (R): H 8.320 8.320 8.076 0.244 RESID 90 (K): N 124.436 124.436 121.491 2.945 RESID 90 (K): HA 3.929 3.929 4.125 -0.196 RESID 90 (K): CA 59.862 59.862 58.782 1.080 RESID 90 (K): H 7.379 7.379 8.088 -0.709 RESID 91 (A): N 121.179 121.179 120.606 0.573 RESID 91 (A): HA 3.492 3.492 3.772 -0.280 RESID 91 (A): CA 55.053 55.053 54.890 0.163 RESID 91 (A): CB 15.445 15.445 17.528 -2.083 RESID 91 (A): H 8.460 8.460 7.934 0.526 RESID 92 (A): N 118.165 118.165 120.566 -2.401 RESID 92 (A): HA 4.124 4.124 4.354 -0.230 RESID 92 (A): CA 54.867 54.867 54.513 0.354 RESID 92 (A): CB 18.020 18.020 18.664 -0.644 RESID 92 (A): H 7.871 7.871 7.664 0.207 RESID 93 (A): N 123.065 123.065 121.677 1.388 RESID 93 (A): HA 3.990 3.990 4.220 -0.230 RESID 93 (A): CA 55.337 55.337 54.827 0.510 RESID 93 (A): CB 16.621 16.621 18.849 -2.228 RESID 93 (A): H 7.649 7.649 7.605 0.044 RESID 94 (L): N 117.762 117.762 119.141 -1.379 RESID 94 (L): HA 4.116 4.116 3.836 0.280 RESID 94 (L): CA 57.650 57.650 57.622 0.028 RESID 94 (L): CB 41.802 41.802 41.471 0.331 RESID 94 (L): H 7.847 7.847 8.359 -0.512 RESID 95 (E): N 121.139 121.139 119.359 1.780 RESID 95 (E): HA 3.355 3.355 4.029 -0.674 RESID 95 (E): CA 59.128 59.128 59.658 -0.530 RESID 95 (E): CB 29.393 29.393 29.563 -0.170 RESID 95 (E): H 8.971 8.971 8.231 0.740 RESID 96 (A): N 124.630 124.630 119.497 5.133 RESID 96 (A): HA 3.951 3.951 4.104 -0.153 RESID 96 (A): CA 54.572 54.572 53.826 0.746 RESID 96 (A): CB 17.359 17.359 18.294 -0.936 RESID 96 (A): H 7.890 7.890 7.447 0.443 RESID 97 (M): N 115.484 115.484 116.809 -1.325 RESID 97 (M): HA 3.714 3.714 4.416 -0.702 RESID 97 (M): CA 56.071 56.071 53.835 2.236 RESID 97 (M): CB 33.654 33.654 32.140 1.514 RESID 97 (M): H 7.155 7.155 7.422 -0.267 RESID 98 (K): N 112.882 112.882 114.633 -1.751 RESID 98 (K): HA 2.730 2.730 3.175 -0.445 RESID 98 (K): CA 56.752 56.752 57.423 -0.671 RESID 98 (K): CB 28.120 28.120 29.196 -1.076 RESID 98 (K): H 7.597 7.597 7.510 0.087 RESID 99 (D): N 120.642 120.642 120.595 0.047 RESID 99 (D): HA 4.837 4.837 4.711 0.126 RESID 99 (D): CA 50.762 50.762 53.474 -2.712 RESID 99 (D): CB 37.679 37.679 39.118 -1.439 RESID 99 (D): H 7.888 7.888 8.004 -0.116 RESID 100 (Y): N 117.948 117.948 119.464 -1.516 RESID 100 (Y): HA 3.945 3.945 4.209 -0.264 RESID 100 (Y): CA 61.934 61.934 60.465 1.468 RESID 100 (Y): CB 37.639 37.639 37.196 0.443 RESID 100 (Y): H 6.984 6.984 7.095 -0.111 RESID 101 (T): N 113.752 113.752 109.023 4.729 RESID 101 (T): HA 4.008 4.008 4.065 -0.057 RESID 101 (T): CA 65.857 65.857 64.971 0.886 RESID 101 (T): CB 67.689 67.689 68.597 -0.908 RESID 101 (T): H 8.543 8.543 8.435 0.108 RESID 102 (K): N 120.641 120.641 120.760 -0.119 RESID 102 (K): HA 4.142 4.142 4.419 -0.277 RESID 102 (K): CA 59.086 59.086 57.279 1.807 RESID 102 (K): CB 32.179 32.179 32.036 0.143 RESID 102 (K): H 7.348 7.348 7.645 -0.297 RESID 103 (A): N 120.302 120.302 123.341 -3.039 RESID 103 (A): HA 3.665 3.665 3.954 -0.289 RESID 103 (A): CA 55.656 55.656 55.264 0.392 RESID 103 (A): CB 18.889 18.889 18.624 0.265 RESID 103 (A): H 8.344 8.344 8.343 0.001 RESID 104 (M): N 116.430 116.430 114.864 1.566 RESID 104 (M): HA 3.939 3.939 4.473 -0.534 RESID 104 (M): CA 61.020 61.020 59.445 1.575 RESID 104 (M): CB 33.904 33.904 32.253 1.651 RESID 104 (M): H 8.375 8.375 8.375 -0.000 RESID 105 (D): N 117.449 117.449 120.591 -3.142 RESID 105 (D): HA 4.510 4.510 4.454 0.056 RESID 105 (D): CA 57.113 57.113 58.026 -0.913 RESID 105 (D): CB 40.209 40.209 40.657 -0.448 RESID 105 (D): H 7.319 7.319 8.102 -0.783 RESID 106 (V): N 121.168 121.168 119.883 1.285 RESID 106 (V): HA 3.750 3.750 3.775 -0.025 RESID 106 (V): CA 65.980 65.980 65.234 0.746 RESID 106 (V): CB 30.761 30.761 31.430 -0.669 RESID 106 (V): H 7.825 7.825 7.605 0.220 RESID 107 (Y): N 120.714 120.714 120.200 0.514 RESID 107 (Y): HA 4.271 4.271 4.138 0.133 RESID 107 (Y): CA 62.453 62.453 62.185 0.268 RESID 107 (Y): CB 38.154 38.154 37.687 0.467 RESID 107 (Y): H 9.215 9.215 8.455 0.760 RESID 108 (Q): N 117.293 117.293 118.573 -1.280 RESID 108 (Q): HA 3.833 3.833 3.862 -0.029 RESID 108 (Q): CA 58.702 58.702 58.831 -0.130 RESID 108 (Q): CB 28.245 28.245 28.344 -0.099 RESID 108 (Q): H 8.605 8.605 7.840 0.765 RESID 109 (K): N 120.342 120.342 118.228 2.114 RESID 109 (K): HA 4.002 4.002 4.080 -0.078 RESID 109 (K): CA 58.537 58.537 58.158 0.379 RESID 109 (K): CB 31.022 31.022 32.033 -1.012 RESID 109 (K): H 7.571 7.571 8.120 -0.549 RESID 110 (A): N 119.851 119.851 122.865 -3.014 RESID 110 (A): HA 3.779 3.779 3.886 -0.107 RESID 110 (A): CA 55.052 55.052 55.073 -0.021 RESID 110 (A): CB 17.688 17.688 18.336 -0.648 RESID 110 (A): H 7.693 7.693 7.767 -0.074 RESID 111 (L): N 117.859 117.859 117.483 0.376 RESID 111 (L): HA 4.077 4.077 4.042 0.035 RESID 111 (L): CA 56.211 56.211 57.040 -0.829 RESID 111 (L): CB 41.809 41.809 41.764 0.044 RESID 111 (L): H 7.811 7.811 7.985 -0.174 RESID 112 (D): N 118.421 118.421 118.582 -0.161 RESID 112 (D): HA 4.251 4.251 4.413 -0.162 RESID 112 (D): CA 55.762 55.762 56.540 -0.778 RESID 112 (D): CB 39.195 39.195 41.254 -2.059 RESID 112 (D): H 8.099 8.099 7.761 0.338 RESID 113 (L): N 120.299 120.299 119.039 1.260 RESID 113 (L): HA 4.157 4.157 3.944 0.213 RESID 113 (L): CA 56.534 56.534 56.901 -0.367 RESID 113 (L): CB 42.479 42.479 42.282 0.197 RESID 113 (L): H 7.319 7.319 7.587 -0.268 RESID 114 (D): N 118.196 118.196 114.284 3.912 RESID 114 (D): HA 4.638 4.638 4.701 -0.063 RESID 114 (D): CA 53.188 53.188 53.617 -0.429 RESID 114 (D): CB 41.267 41.267 43.072 -1.806 RESID 114 (D): H 8.190 8.190 7.492 0.698 RESID 115 (S): N 121.421 121.421 119.115 2.306 RESID 115 (S): HA 4.272 4.272 4.230 0.042 RESID 115 (S): CA 60.133 60.133 60.390 -0.257 RESID 115 (S): CB 62.791 62.791 62.672 0.118 RESID 115 (S): H 8.775 8.775 8.778 -0.003 RESID 116 (S): N 116.860 116.860 118.130 -1.270 RESID 116 (S): HA 4.481 4.481 4.235 0.246 RESID 116 (S): CA 57.961 57.961 60.514 -2.553 RESID 116 (S): CB 63.960 63.960 62.655 1.305 RESID 116 (S): H 8.404 8.404 8.223 0.181 RESID 117 (C): N 121.814 121.814 119.748 2.066 RESID 117 (C): HA 4.311 4.311 4.542 -0.231 RESID 117 (C): CA 58.972 58.972 57.907 1.065 RESID 117 (C): CB 25.866 25.866 27.308 -1.442 RESID 117 (C): H 7.401 7.401 7.804 -0.403 RESID 118 (K): N 105.939 105.939 121.109 -15.170 RESID 118 (K): HA 3.972 3.972 3.929 0.043 RESID 118 (K): CA 58.867 58.867 59.200 -0.333 RESID 118 (K): CB 32.356 32.356 31.892 0.464 RESID 118 (K): H 8.647 8.647 7.919 0.728 RESID 119 (E): N 117.724 117.724 118.184 -0.460 RESID 119 (E): HA 4.131 4.131 4.109 0.022 RESID 119 (E): CA 59.000 59.000 58.962 0.039 RESID 119 (E): CB 29.472 29.472 28.911 0.561 RESID 119 (E): H 8.998 8.998 8.455 0.543 RESID 120 (A): N 120.855 120.855 120.673 0.182 RESID 120 (A): HA 4.368 4.368 4.329 0.039 RESID 120 (A): CA 53.306 53.306 53.885 -0.579 RESID 120 (A): CB 18.113 18.113 18.631 -0.518 RESID 120 (A): H 7.494 7.494 8.180 -0.686 RESID 121 (A): N 123.265 123.265 122.136 1.129 RESID 121 (A): HA 3.995 3.995 4.093 -0.098 RESID 121 (A): CA 54.792 54.792 55.017 -0.225 RESID 121 (A): CB 17.804 17.804 18.549 -0.745 RESID 121 (A): H 7.914 7.914 7.688 0.226 RESID 122 (D): N 118.732 118.732 118.369 0.363 RESID 122 (D): HA 4.271 4.271 4.355 -0.084 RESID 122 (D): CA 56.242 56.242 57.282 -1.040 RESID 122 (D): CB 39.115 39.115 40.824 -1.709 RESID 122 (D): H 8.964 8.964 7.821 1.143 RESID 123 (G): N 108.568 108.568 106.519 2.049 RESID 123 (G): CA 46.614 46.614 46.412 0.202 RESID 123 (G): H 7.572 7.572 7.637 -0.065 RESID 124 (Y): N 122.944 122.944 123.362 -0.418 RESID 124 (Y): HA 3.614 3.614 3.259 0.355 RESID 124 (Y): CA 63.184 63.184 60.033 3.151 RESID 124 (Y): CB 37.897 37.897 38.072 -0.175 RESID 124 (Y): H 8.162 8.162 7.682 0.480 RESID 125 (Q): N 115.988 115.988 117.705 -1.717 RESID 125 (Q): HA 3.875 3.875 3.633 0.242 RESID 125 (Q): CA 58.620 58.620 58.762 -0.142 RESID 125 (Q): CB 28.137 28.137 27.827 0.310 RESID 125 (Q): H 7.510 7.510 7.707 -0.197 RESID 126 (R): N 118.626 118.626 119.522 -0.896 RESID 126 (R): HA 3.933 3.933 3.934 -0.001 RESID 126 (R): CA 59.817 59.817 59.420 0.397 RESID 126 (R): CB 31.092 31.092 30.180 0.912 RESID 126 (R): H 8.139 8.139 7.547 0.592 RESID 127 (C): N 116.985 116.985 116.473 0.512 RESID 127 (C): HA 3.889 3.889 4.022 -0.133 RESID 127 (C): CA 63.963 63.963 62.726 1.237 RESID 127 (C): CB 27.766 27.766 27.799 -0.033 RESID 127 (C): H 8.097 8.097 7.138 0.959 RESID 128 (M): N 120.493 120.493 118.579 1.914 RESID 128 (M): HA 3.989 3.989 3.756 0.233 RESID 128 (M): CA 58.420 58.420 58.499 -0.079 RESID 128 (M): CB 31.539 31.539 31.992 -0.453 RESID 128 (M): H 8.163 8.163 7.687 0.476 RESID 129 (M): N 115.583 115.583 116.960 -1.377 RESID 129 (M): HA 4.211 4.211 4.290 -0.079 RESID 129 (M): CA 56.677 56.677 57.610 -0.933 RESID 129 (M): CB 31.951 31.951 32.179 -0.228 RESID 129 (M): H 7.723 7.723 7.459 0.264 RESID 130 (A): N 121.061 121.061 121.530 -0.469 RESID 130 (A): HA 3.908 3.908 4.046 -0.138 RESID 130 (A): CA 53.080 53.080 53.855 -0.775 RESID 130 (A): CB 16.504 16.504 18.135 -1.631 RESID 130 (A): H 7.458 7.458 7.572 -0.114 RESID 131 (Q): N 114.560 114.560 115.179 -0.619 RESID 131 (Q): HA 4.006 4.006 4.258 -0.252 RESID 131 (Q): CA 56.803 56.803 57.355 -0.552 RESID 131 (Q): CB 29.105 29.105 29.497 -0.392 RESID 131 (Q): H 7.214 7.214 7.219 -0.005 RESID 132 (Y): N 117.856 117.856 118.603 -0.747 RESID 132 (Y): HA 4.642 4.642 4.649 -0.007 RESID 132 (Y): CA 57.558 57.558 55.732 1.826 RESID 132 (Y): CB 38.312 38.312 36.918 1.394 RESID 132 (Y): H 7.545 7.545 7.337 0.208 N HA C CA CB H RESID 3 (H): -5.484 -0.076 ----- ----- -1.539 0.497 RESID 4 (H): -2.219 0.371 ----- -2.360 -2.666 -0.106 RESID 5 (H): 1.607 0.188 ----- -1.198 -0.876 0.694 RESID 6 (H): 0.119 0.083 ----- 0.066 -1.891 0.157 RESID 7 (H): -0.096 0.365 ----- -1.797 -1.357 0.105 RESID 8 (H): -5.858 0.043 ----- -1.142 -0.052 0.243 RESID 9 (S): 1.330 -0.212 ----- -0.954 -0.346 0.489 RESID 10 (H): 0.786 -0.114 ----- ----- ----- 1.139 RESID 11 (M): -0.148 0.126 ----- -2.342 0.043 0.140 RESID 12 (N): 5.856 -0.153 ----- 0.566 -0.734 0.457 RESID 13 (P): ----- 0.033 ----- -1.554 -0.433 ----- RESID 14 (D): 4.531 -0.094 ----- 0.049 -1.284 0.485 RESID 15 (L): -2.602 0.023 ----- -1.157 -0.560 -0.596 RESID 16 (A): 1.131 -0.028 ----- -1.293 -0.160 0.275 RESID 17 (L): 3.057 -0.196 ----- -1.401 -0.710 0.077 RESID 18 (M): 1.438 -0.094 ----- -0.065 -0.451 0.407 RESID 19 (V): 0.042 0.093 ----- -1.648 0.102 0.033 RESID 20 (K): 4.893 -0.183 ----- -0.709 0.327 0.521 RESID 21 (N): 0.529 -0.088 ----- -1.651 -0.341 0.623 RESID 22 (K): 3.144 -0.332 ----- 0.208 0.323 0.670 RESID 23 (G): -1.460 ----- ----- 0.837 ----- 0.630 RESID 24 (N): -0.016 0.044 ----- -0.102 -1.087 0.550 RESID 25 (E): 0.213 -0.102 ----- -0.328 -0.247 0.289 RESID 26 (C): -1.733 -0.031 ----- -0.288 -0.585 0.133 RESID 27 (F): 1.948 -0.480 ----- -0.533 0.665 1.171 RESID 28 (Q): 0.035 -0.262 ----- -0.023 -0.214 0.535 RESID 29 (K): -1.096 -0.029 ----- 0.350 0.013 -0.078 RESID 30 (G): 0.419 ----- ----- -0.016 ----- -0.178 RESID 31 (D): -2.762 0.111 ----- -1.655 -1.306 0.333 RESID 32 (Y): -4.308 -0.631 ----- 2.341 ----- -0.319 RESID 33 (P): ----- 0.055 ----- 0.317 -0.125 ----- RESID 34 (Q): -2.249 0.096 ----- -0.021 0.543 -0.737 RESID 35 (A): -1.042 -0.064 ----- 0.515 0.118 0.409 RESID 36 (M): -0.710 -0.555 ----- 2.058 -1.101 0.703 RESID 37 (K): 1.439 -0.040 ----- -0.780 -0.030 -0.524 RESID 38 (H): -0.700 0.366 ----- -1.131 -1.921 -0.011 RESID 39 (Y): -0.285 0.283 ----- -0.585 -0.704 0.819 RESID 40 (T): 1.466 -0.035 ----- 0.576 0.209 0.435 RESID 41 (E): 0.554 -0.104 ----- -0.278 -0.590 -0.324 RESID 42 (A): 0.427 -0.122 ----- 0.367 -0.080 0.568 RESID 43 (I): 4.877 -0.396 ----- 0.961 0.851 0.389 RESID 44 (K): -0.572 -0.169 ----- 0.865 0.072 0.104 RESID 45 (R): -1.582 -0.143 ----- 0.290 -0.593 -0.249 RESID 46 (N): -0.041 -0.087 ----- -0.284 -0.905 -0.134 RESID 47 (P): ----- 0.170 ----- -0.155 -0.166 ----- RESID 48 (K): 2.194 0.233 ----- -0.542 -0.466 0.137 RESID 49 (D): -2.034 -0.041 ----- -1.084 -2.517 -0.224 RESID 50 (A): -0.535 -0.125 ----- 0.554 1.048 -0.312 RESID 51 (K): -5.530 -0.399 ----- 1.137 -0.213 0.282 RESID 52 (L): -3.028 -0.195 ----- -0.761 1.109 -0.704 RESID 53 (Y): -1.042 -0.303 ----- 0.091 -0.004 -0.543 RESID 54 (S): -1.661 -0.224 ----- -0.169 -0.193 -0.252 RESID 55 (N): -2.294 -0.220 ----- -0.209 -1.257 -0.360 RESID 56 (R): 2.471 0.346 ----- 2.486 -0.819 1.159 RESID 57 (A): 1.322 0.007 ----- 1.008 1.489 0.507 RESID 58 (A): -0.698 -0.054 ----- 0.762 -0.198 -0.073 RESID 59 (C): -0.512 -0.166 ----- -1.031 -0.871 0.014 RESID 60 (Y): -1.163 0.216 ----- 0.726 1.005 0.472 RESID 61 (T): 5.031 1.490 ----- 2.386 -0.461 0.521 RESID 62 (K): 0.065 -0.193 ----- -1.073 -1.339 -0.134 RESID 63 (L): -1.692 -0.157 ----- -0.914 -0.966 -0.222 RESID 64 (L): -1.278 -1.255 ----- -1.613 -1.965 -0.217 RESID 65 (E): 0.528 -0.024 ----- -1.947 -0.175 -0.165 RESID 66 (F): -2.402 -0.065 ----- -1.292 -0.409 -1.164 RESID 67 (Q): -0.423 -0.026 ----- -0.082 -1.008 -0.058 RESID 68 (L): 0.486 -0.236 ----- 0.843 -3.002 -0.391 RESID 69 (A): -0.578 -0.003 ----- 0.735 0.208 0.132 RESID 70 (L): -0.598 -0.140 ----- 0.754 -0.930 0.211 RESID 71 (K): 2.418 -0.061 ----- 0.070 ----- 0.191 RESID 72 (D): 1.974 -0.126 ----- 0.178 -1.859 -1.031 RESID 73 (C): 2.466 -0.677 ----- 4.230 -1.984 0.816 RESID 74 (E): -3.442 -0.120 ----- -0.837 -1.315 0.204 RESID 75 (E): 2.332 -0.211 ----- -0.315 -2.783 -0.391 RESID 76 (C): 0.335 0.018 ----- 2.442 0.741 0.478 RESID 77 (I): -0.763 -0.494 ----- 0.500 0.806 0.577 RESID 78 (Q): 0.444 -0.206 ----- 0.869 -0.641 0.028 RESID 79 (L): -0.580 -0.289 ----- 0.762 0.447 0.824 RESID 80 (E): -0.079 0.093 ----- 0.279 -1.304 0.337 RESID 81 (P): ----- 0.310 ----- -0.111 -0.372 ----- RESID 82 (T): -2.291 0.439 ----- 0.334 0.853 0.007 RESID 83 (F): 2.464 0.582 ----- -0.938 0.450 0.301 RESID 84 (I): 5.896 0.402 ----- -0.140 0.028 0.629 RESID 85 (K): -5.274 0.351 ----- -2.503 0.370 -2.471 RESID 86 (G): -3.484 ----- ----- 0.890 ----- -1.720 RESID 87 (Y): -5.617 -0.122 ----- -0.704 0.770 -0.668 RESID 88 (T): -5.984 0.290 ----- -0.000 -2.041 0.021 RESID 89 (R): 2.229 -0.226 ----- 1.814 -0.249 0.244 RESID 90 (K): 2.945 -0.196 ----- 1.080 ----- -0.709 RESID 91 (A): 0.573 -0.280 ----- 0.163 -2.083 0.526 RESID 92 (A): -2.401 -0.230 ----- 0.354 -0.644 0.207 RESID 93 (A): 1.388 -0.230 ----- 0.510 -2.228 0.044 RESID 94 (L): -1.379 0.280 ----- 0.028 0.331 -0.512 RESID 95 (E): 1.780 -0.674 ----- -0.530 -0.170 0.740 RESID 96 (A): 5.133 -0.153 ----- 0.746 -0.936 0.443 RESID 97 (M): -1.325 -0.702 ----- 2.236 1.514 -0.267 RESID 98 (K): -1.751 -0.445 ----- -0.671 -1.076 0.087 RESID 99 (D): 0.047 0.126 ----- -2.712 -1.439 -0.116 RESID 100 (Y): -1.516 -0.264 ----- 1.468 0.443 -0.111 RESID 101 (T): 4.729 -0.057 ----- 0.886 -0.908 0.108 RESID 102 (K): -0.119 -0.277 ----- 1.807 0.143 -0.297 RESID 103 (A): -3.039 -0.289 ----- 0.392 0.265 0.001 RESID 104 (M): 1.566 -0.534 ----- 1.575 1.651 -0.000 RESID 105 (D): -3.142 0.056 ----- -0.913 -0.448 -0.783 RESID 106 (V): 1.285 -0.025 ----- 0.746 -0.669 0.220 RESID 107 (Y): 0.514 0.133 ----- 0.268 0.467 0.760 RESID 108 (Q): -1.280 -0.029 ----- -0.130 -0.099 0.765 RESID 109 (K): 2.114 -0.078 ----- 0.379 -1.012 -0.549 RESID 110 (A): -3.014 -0.107 ----- -0.021 -0.648 -0.074 RESID 111 (L): 0.376 0.035 ----- -0.829 0.044 -0.174 RESID 112 (D): -0.161 -0.162 ----- -0.778 -2.059 0.338 RESID 113 (L): 1.260 0.213 ----- -0.367 0.197 -0.268 RESID 114 (D): 3.912 -0.063 ----- -0.429 -1.806 0.698 RESID 115 (S): 2.306 0.042 ----- -0.257 0.118 -0.003 RESID 116 (S): -1.270 0.246 ----- -2.553 1.305 0.181 RESID 117 (C): 2.066 -0.231 ----- 1.065 -1.442 -0.403 RESID 118 (K): -15.170 0.043 ----- -0.333 0.464 0.728 RESID 119 (E): -0.460 0.022 ----- 0.039 0.561 0.543 RESID 120 (A): 0.182 0.039 ----- -0.579 -0.518 -0.686 RESID 121 (A): 1.129 -0.098 ----- -0.225 -0.745 0.226 RESID 122 (D): 0.363 -0.084 ----- -1.040 -1.709 1.143 RESID 123 (G): 2.049 ----- ----- 0.202 ----- -0.065 RESID 124 (Y): -0.418 0.355 ----- 3.151 -0.175 0.480 RESID 125 (Q): -1.717 0.242 ----- -0.142 0.310 -0.197 RESID 126 (R): -0.896 -0.001 ----- 0.397 0.912 0.592 RESID 127 (C): 0.512 -0.133 ----- 1.237 -0.033 0.959 RESID 128 (M): 1.914 0.233 ----- -0.079 -0.453 0.476 RESID 129 (M): -1.377 -0.079 ----- -0.933 -0.228 0.264 RESID 130 (A): -0.469 -0.138 ----- -0.775 -1.631 -0.114 RESID 131 (Q): -0.619 -0.252 ----- -0.552 -0.392 -0.005 RESID 132 (Y): -0.747 -0.007 ----- 1.826 1.394 0.208 DATA CS_STAT_INFO N RMS: 2.731 ppm Count: 127 Average Difference: 0.152 +/- 2.737 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 136 Average Difference: 0.080 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 129 Average Difference: 0.015 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 122 Average Difference: 0.436 +/- 0.961 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 127 Average Difference: -0.106 +/- 0.541 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 109.340 0.646 RESID 2 (G): CA 44.810 44.810 45.221 -0.411 RESID 2 (G): H 8.520 8.520 8.311 0.209 RESID 3 (H): N 117.442 117.442 120.605 -3.163 RESID 3 (H): HA 4.620 4.620 4.352 0.268 RESID 3 (H): CB 28.428 28.428 30.300 -1.873 RESID 3 (H): H 8.406 8.406 8.287 0.119 RESID 4 (H): N 118.932 118.932 124.786 -5.854 RESID 4 (H): HA 4.628 4.628 4.513 0.115 RESID 4 (H): CA 54.907 54.907 55.886 -0.979 RESID 4 (H): CB 28.198 28.198 29.191 -0.993 RESID 4 (H): H 8.552 8.552 8.752 -0.200 RESID 5 (H): N 119.580 119.580 123.936 -4.356 RESID 5 (H): HA 4.648 4.648 4.583 0.065 RESID 5 (H): CA 55.133 55.133 54.377 0.756 RESID 5 (H): CB 28.761 28.761 32.272 -3.511 RESID 5 (H): H 8.615 8.615 8.366 0.249 RESID 6 (H): N 121.369 121.369 118.827 2.542 RESID 6 (H): HA 4.648 4.648 4.458 0.190 RESID 6 (H): CA 54.949 54.949 55.817 -0.868 RESID 6 (H): CB 29.100 29.100 30.154 -1.054 RESID 6 (H): H 8.732 8.732 8.543 0.189 RESID 7 (H): N 120.276 120.276 123.458 -3.182 RESID 7 (H): HA 4.642 4.642 4.548 0.094 RESID 7 (H): CA 55.147 55.147 55.984 -0.837 RESID 7 (H): CB 28.825 28.825 30.433 -1.608 RESID 7 (H): H 8.708 8.708 8.362 0.346 RESID 8 (H): N 120.007 120.007 120.436 -0.429 RESID 8 (H): HA 4.696 4.696 4.611 0.085 RESID 8 (H): CA 54.861 54.861 55.996 -1.135 RESID 8 (H): CB 28.696 28.696 30.857 -2.161 RESID 8 (H): H 8.708 8.708 8.724 -0.016 RESID 9 (S): N 117.977 117.977 115.355 2.622 RESID 9 (S): HA 4.404 4.404 4.556 -0.152 RESID 9 (S): CA 57.718 57.718 57.779 -0.061 RESID 9 (S): CB 63.246 63.246 64.233 -0.987 RESID 9 (S): H 8.535 8.535 8.540 -0.005 RESID 10 (H): N 120.441 120.441 123.069 -2.628 RESID 10 (H): HA 4.695 4.695 4.638 0.057 RESID 10 (H): H 8.744 8.744 9.137 -0.393 RESID 11 (M): N 122.004 122.004 121.569 0.435 RESID 11 (M): HA 4.427 4.427 4.245 0.182 RESID 11 (M): CA 54.665 54.665 55.695 -1.030 RESID 11 (M): CB 32.913 32.913 32.282 0.631 RESID 11 (M): H 8.443 8.443 8.197 0.246 RESID 12 (N): N 121.852 121.852 118.472 3.380 RESID 12 (N): HA 4.937 4.937 4.774 0.163 RESID 12 (N): CA 51.380 51.380 51.800 -0.420 RESID 12 (N): CB 38.313 38.313 38.685 -0.372 RESID 12 (N): H 8.631 8.631 8.209 0.422 RESID 13 (P): HA 4.360 4.360 4.398 -0.038 RESID 13 (P): CA 63.149 63.149 64.812 -1.663 RESID 13 (P): CB 31.752 31.752 32.026 -0.274 RESID 14 (D): N 119.643 119.643 115.557 4.086 RESID 14 (D): HA 4.543 4.543 4.683 -0.140 RESID 14 (D): CA 54.028 54.028 53.807 0.221 RESID 14 (D): CB 39.762 39.762 41.758 -1.996 RESID 14 (D): H 8.344 8.344 7.801 0.543 RESID 15 (L): N 123.333 123.333 126.107 -2.774 RESID 15 (L): HA 4.149 4.149 4.107 0.042 RESID 15 (L): CA 56.443 56.443 58.020 -1.577 RESID 15 (L): CB 41.376 41.376 41.882 -0.506 RESID 15 (L): H 8.119 8.119 8.653 -0.534 RESID 16 (A): N 121.879 121.879 120.300 1.579 RESID 16 (A): HA 4.114 4.114 4.124 -0.010 RESID 16 (A): CA 53.370 53.370 54.400 -1.030 RESID 16 (A): CB 18.048 18.048 18.552 -0.504 RESID 16 (A): H 8.212 8.212 8.092 0.120 RESID 17 (L): N 118.990 118.990 116.325 2.665 RESID 17 (L): HA 4.139 4.139 4.254 -0.115 RESID 17 (L): CA 56.109 56.109 57.627 -1.518 RESID 17 (L): CB 41.376 41.376 41.982 -0.606 RESID 17 (L): H 7.719 7.719 7.573 0.146 RESID 18 (M): N 118.534 118.534 118.281 0.253 RESID 18 (M): HA 4.274 4.274 4.312 -0.038 RESID 18 (M): CA 56.497 56.497 56.803 -0.306 RESID 18 (M): CB 31.787 31.787 31.277 0.510 RESID 18 (M): H 7.996 7.996 7.582 0.414 RESID 19 (V): N 119.243 119.243 119.894 -0.651 RESID 19 (V): HA 3.833 3.833 3.706 0.127 RESID 19 (V): CA 63.734 63.734 66.051 -2.317 RESID 19 (V): CB 31.656 31.656 31.816 -0.160 RESID 19 (V): H 7.915 7.915 7.974 -0.059 RESID 20 (K): N 123.321 123.321 118.529 4.792 RESID 20 (K): HA 3.977 3.977 4.100 -0.123 RESID 20 (K): CA 58.343 58.343 59.658 -1.315 RESID 20 (K): CB 31.996 31.996 31.592 0.404 RESID 20 (K): H 8.139 8.139 7.580 0.559 RESID 21 (N): N 118.732 118.732 119.373 -0.641 RESID 21 (N): HA 4.578 4.578 4.518 0.060 RESID 21 (N): CA 54.240 54.240 55.985 -1.745 RESID 21 (N): CB 37.739 37.739 37.989 -0.250 RESID 21 (N): H 8.349 8.349 7.796 0.553 RESID 22 (K): N 121.941 121.941 119.959 1.982 RESID 22 (K): HA 4.024 4.024 4.323 -0.299 RESID 22 (K): CA 58.310 58.310 58.352 -0.042 RESID 22 (K): CB 31.519 31.519 31.390 0.129 RESID 22 (K): H 8.185 8.185 7.537 0.648 RESID 23 (G): N 107.792 107.792 108.340 -0.548 RESID 23 (G): CA 47.766 47.766 47.103 0.663 RESID 23 (G): H 8.336 8.336 8.362 -0.026 RESID 24 (N): N 120.049 120.049 118.829 1.220 RESID 24 (N): HA 4.584 4.584 4.502 0.082 RESID 24 (N): CA 55.201 55.201 54.794 0.407 RESID 24 (N): CB 37.570 37.570 38.733 -1.163 RESID 24 (N): H 8.337 8.337 7.716 0.621 RESID 25 (E): N 121.510 121.510 120.210 1.300 RESID 25 (E): HA 4.047 4.047 4.070 -0.023 RESID 25 (E): CA 58.976 58.976 58.922 0.054 RESID 25 (E): CB 29.103 29.103 29.560 -0.457 RESID 25 (E): H 8.366 8.366 7.995 0.371 RESID 26 (C): N 116.512 116.512 119.372 -2.860 RESID 26 (C): HA 4.102 4.102 4.085 0.017 RESID 26 (C): CA 63.004 63.004 62.790 0.214 RESID 26 (C): CB 26.256 26.256 26.148 0.108 RESID 26 (C): H 8.092 8.092 7.802 0.290 RESID 27 (F): N 122.066 122.066 120.204 1.862 RESID 27 (F): HA 3.752 3.752 4.254 -0.502 RESID 27 (F): CA 61.480 61.480 61.425 0.055 RESID 27 (F): CB 39.902 39.902 38.760 1.142 RESID 27 (F): H 8.756 8.756 7.601 1.155 RESID 28 (Q): N 119.430 119.430 119.618 -0.188 RESID 28 (Q): HA 4.016 4.016 4.032 -0.016 RESID 28 (Q): CA 58.125 58.125 58.131 -0.006 RESID 28 (Q): CB 28.210 28.210 28.249 -0.039 RESID 28 (Q): H 8.574 8.574 7.852 0.722 RESID 29 (K): N 116.011 116.011 117.195 -1.184 RESID 29 (K): HA 4.244 4.244 4.181 0.063 RESID 29 (K): CA 56.098 56.098 55.921 0.177 RESID 29 (K): CB 32.536 32.536 32.472 0.064 RESID 29 (K): H 7.410 7.410 7.444 -0.035 RESID 30 (G): N 107.636 107.636 107.298 0.338 RESID 30 (G): CA 44.583 44.583 44.737 -0.154 RESID 30 (G): H 7.566 7.566 7.643 -0.077 RESID 31 (D): N 120.587 120.587 122.387 -1.800 RESID 31 (D): HA 4.668 4.668 4.928 -0.260 RESID 31 (D): CA 51.041 51.041 53.415 -2.374 RESID 31 (D): CB 38.718 38.718 40.714 -1.996 RESID 31 (D): H 7.826 7.826 7.534 0.292 RESID 32 (Y): N 120.190 120.190 124.373 -4.183 RESID 32 (Y): HA 3.772 3.772 4.410 -0.638 RESID 32 (Y): CA 62.254 62.254 62.616 -0.362 RESID 32 (Y): H 7.313 7.313 8.685 -1.372 RESID 33 (P): HA 4.220 4.220 4.306 -0.086 RESID 33 (P): CA 66.355 66.355 65.535 0.820 RESID 33 (P): CB 31.287 31.287 31.774 -0.487 RESID 34 (Q): N 115.797 115.797 118.009 -2.212 RESID 34 (Q): HA 3.925 3.925 3.956 -0.031 RESID 34 (Q): CA 58.164 58.164 58.600 -0.436 RESID 34 (Q): CB 28.378 28.378 27.672 0.706 RESID 34 (Q): H 7.278 7.278 8.704 -1.426 RESID 35 (A): N 121.852 121.852 122.159 -0.307 RESID 35 (A): HA 4.072 4.072 3.952 0.120 RESID 35 (A): CA 55.597 55.597 54.746 0.851 RESID 35 (A): CB 18.545 18.545 18.289 0.256 RESID 35 (A): H 8.376 8.376 7.729 0.647 RESID 36 (M): N 116.867 116.867 117.731 -0.864 RESID 36 (M): HA 3.887 3.887 4.177 -0.290 RESID 36 (M): CA 59.400 59.400 58.920 0.479 RESID 36 (M): CB 30.626 30.626 32.523 -1.897 RESID 36 (M): H 8.538 8.538 7.759 0.779 RESID 37 (K): N 122.037 122.037 118.467 3.570 RESID 37 (K): HA 3.912 3.912 3.975 -0.063 RESID 37 (K): CA 59.225 59.225 59.323 -0.098 RESID 37 (K): CB 32.196 32.196 32.104 0.092 RESID 37 (K): H 7.599 7.599 7.539 0.060 RESID 38 (H): N 117.718 117.718 117.401 0.317 RESID 38 (H): HA 4.635 4.635 4.622 0.013 RESID 38 (H): CA 58.000 58.000 57.476 0.524 RESID 38 (H): CB 28.000 28.000 29.346 -1.347 RESID 38 (H): H 7.908 7.908 7.834 0.074 RESID 39 (Y): N 118.987 118.987 119.116 -0.129 RESID 39 (Y): HA 4.465 4.465 4.354 0.111 RESID 39 (Y): CA 60.253 60.253 60.324 -0.071 RESID 39 (Y): CB 36.791 36.791 37.466 -0.675 RESID 39 (Y): H 9.156 9.156 8.081 1.075 RESID 40 (T): N 117.147 117.147 116.349 0.798 RESID 40 (T): HA 3.872 3.872 3.898 -0.026 RESID 40 (T): CA 67.449 67.449 67.142 0.307 RESID 40 (T): CB 68.728 68.728 68.472 0.256 RESID 40 (T): H 8.476 8.476 7.958 0.518 RESID 41 (E): N 122.067 122.067 120.787 1.280 RESID 41 (E): HA 3.979 3.979 4.039 -0.060 RESID 41 (E): CA 58.745 58.745 59.164 -0.419 RESID 41 (E): CB 28.723 28.723 29.042 -0.319 RESID 41 (E): H 7.762 7.762 8.004 -0.242 RESID 42 (A): N 122.040 122.040 121.942 0.098 RESID 42 (A): HA 3.969 3.969 4.128 -0.159 RESID 42 (A): CA 55.169 55.169 54.446 0.723 RESID 42 (A): CB 18.370 18.370 18.597 -0.227 RESID 42 (A): H 8.191 8.191 7.420 0.771 RESID 43 (I): N 122.662 122.662 118.107 4.555 RESID 43 (I): HA 3.316 3.316 3.901 -0.585 RESID 43 (I): CA 64.598 64.598 64.048 0.550 RESID 43 (I): CB 38.487 38.487 37.799 0.688 RESID 43 (I): H 8.427 8.427 7.945 0.482 RESID 44 (K): N 117.349 117.349 117.816 -0.467 RESID 44 (K): HA 3.941 3.941 4.070 -0.129 RESID 44 (K): CA 58.701 58.701 57.761 0.940 RESID 44 (K): CB 31.991 31.991 32.167 -0.176 RESID 44 (K): H 7.473 7.473 7.595 -0.122 RESID 45 (R): N 114.723 114.723 115.656 -0.933 RESID 45 (R): HA 4.173 4.173 4.347 -0.174 RESID 45 (R): CA 57.406 57.406 56.815 0.591 RESID 45 (R): CB 30.337 30.337 31.245 -0.908 RESID 45 (R): H 7.150 7.150 7.386 -0.236 RESID 46 (N): N 115.919 115.919 115.891 0.028 RESID 46 (N): HA 5.073 5.073 5.092 -0.019 RESID 46 (N): CA 51.157 51.157 51.778 -0.621 RESID 46 (N): CB 38.631 38.631 39.599 -0.968 RESID 46 (N): H 7.885 7.885 8.000 -0.115 RESID 47 (P): HA 4.732 4.732 4.668 0.064 RESID 47 (P): CA 64.205 64.205 64.579 -0.374 RESID 47 (P): CB 31.954 31.954 32.415 -0.461 RESID 48 (K): N 118.494 118.494 120.081 -1.587 RESID 48 (K): HA 4.635 4.635 4.151 0.484 RESID 48 (K): CA 55.000 55.000 57.922 -2.922 RESID 48 (K): CB 31.427 31.427 31.685 -0.258 RESID 48 (K): H 8.154 8.154 8.194 -0.040 RESID 49 (D): N 119.387 119.387 120.166 -0.779 RESID 49 (D): HA 4.690 4.690 4.470 0.220 RESID 49 (D): CA 52.878 52.878 55.523 -2.645 RESID 49 (D): CB 40.026 40.026 40.158 -0.132 RESID 49 (D): H 7.317 7.317 7.913 -0.596 RESID 50 (A): N 128.206 128.206 128.249 -0.043 RESID 50 (A): HA 4.041 4.041 4.268 -0.227 RESID 50 (A): CA 55.564 55.564 54.586 0.979 RESID 50 (A): CB 20.090 20.090 18.969 1.121 RESID 50 (A): H 8.466 8.466 8.238 0.228 RESID 51 (K): N 113.628 113.628 117.363 -3.735 RESID 51 (K): HA 3.877 3.877 3.261 0.616 RESID 51 (K): CA 59.314 59.314 57.814 1.500 RESID 51 (K): CB 31.320 31.320 30.907 0.413 RESID 51 (K): H 7.985 7.985 7.544 0.441 RESID 52 (L): N 117.207 117.207 120.256 -3.049 RESID 52 (L): HA 3.672 3.672 3.905 -0.233 RESID 52 (L): CA 57.278 57.278 56.991 0.287 RESID 52 (L): CB 42.092 42.092 41.278 0.814 RESID 52 (L): H 7.323 7.323 7.245 0.078 RESID 53 (Y): N 116.167 116.167 117.983 -1.816 RESID 53 (Y): HA 3.878 3.878 4.080 -0.202 RESID 53 (Y): CA 61.573 61.573 61.534 0.039 RESID 53 (Y): CB 38.147 38.147 38.176 -0.029 RESID 53 (Y): H 6.955 6.955 7.575 -0.620 RESID 54 (S): N 112.799 112.799 113.342 -0.543 RESID 54 (S): HA 3.976 3.976 4.181 -0.205 RESID 54 (S): CA 61.200 61.200 61.537 -0.337 RESID 54 (S): CB 62.184 62.184 62.934 -0.750 RESID 54 (S): H 7.661 7.661 8.450 -0.789 RESID 55 (N): N 119.126 119.126 121.479 -2.353 RESID 55 (N): HA 4.099 4.099 4.359 -0.260 RESID 55 (N): CA 55.241 55.241 55.644 -0.403 RESID 55 (N): CB 36.277 36.277 37.963 -1.686 RESID 55 (N): H 7.729 7.729 7.420 0.309 RESID 56 (R): N 122.589 122.589 118.459 4.130 RESID 56 (R): HA 4.133 4.133 3.812 0.321 RESID 56 (R): CA 61.560 61.560 58.530 3.030 RESID 56 (R): CB 29.069 29.069 29.341 -0.272 RESID 56 (R): H 8.329 8.329 7.679 0.650 RESID 57 (A): N 122.569 122.569 122.419 0.150 RESID 57 (A): HA 4.260 4.260 4.343 -0.083 RESID 57 (A): CA 56.075 56.075 54.702 1.373 RESID 57 (A): CB 19.889 19.889 18.512 1.377 RESID 57 (A): H 8.857 8.857 7.939 0.918 RESID 58 (A): N 120.015 120.015 120.273 -0.258 RESID 58 (A): HA 4.083 4.083 4.158 -0.075 RESID 58 (A): CA 55.050 55.050 53.990 1.060 RESID 58 (A): CB 17.824 17.824 17.925 -0.101 RESID 58 (A): H 7.574 7.574 7.608 -0.034 RESID 59 (C): N 117.074 117.074 117.314 -0.240 RESID 59 (C): HA 4.062 4.062 4.354 -0.292 RESID 59 (C): CA 63.245 63.245 61.692 1.553 RESID 59 (C): CB 26.827 26.827 28.404 -1.577 RESID 59 (C): H 7.523 7.523 7.253 0.270 RESID 60 (Y): N 118.554 118.554 119.137 -0.583 RESID 60 (Y): HA 4.287 4.287 4.161 0.126 RESID 60 (Y): CA 60.904 60.904 60.153 0.751 RESID 60 (Y): CB 38.277 38.277 37.528 0.750 RESID 60 (Y): H 8.684 8.684 7.904 0.780 RESID 61 (T): N 116.951 116.951 111.829 5.122 RESID 61 (T): HA 4.264 4.264 2.906 1.358 RESID 61 (T): CA 67.645 67.645 65.656 1.989 RESID 61 (T): CB 67.784 67.784 68.106 -0.322 RESID 61 (T): H 8.572 8.572 8.022 0.550 RESID 62 (K): N 122.578 122.578 121.477 1.101 RESID 62 (K): HA 3.924 3.924 4.186 -0.262 RESID 62 (K): CA 57.206 57.206 58.308 -1.102 RESID 62 (K): CB 30.794 30.794 32.015 -1.221 RESID 62 (K): H 7.410 7.410 7.630 -0.220 RESID 63 (L): N 117.404 117.404 118.150 -0.746 RESID 63 (L): HA 4.216 4.216 4.295 -0.079 RESID 63 (L): CA 54.045 54.045 55.093 -1.048 RESID 63 (L): CB 41.643 41.643 42.243 -0.600 RESID 63 (L): H 7.397 7.397 7.586 -0.189 RESID 64 (L): N 113.668 113.668 114.827 -1.159 RESID 64 (L): HA 2.970 2.970 4.269 -1.299 RESID 64 (L): CA 54.818 54.818 56.229 -1.411 RESID 64 (L): CB 37.251 37.251 38.986 -1.735 RESID 64 (L): H 7.457 7.457 7.641 -0.184 RESID 65 (E): N 120.636 120.636 120.041 0.595 RESID 65 (E): HA 4.403 4.403 4.490 -0.087 RESID 65 (E): CA 53.230 53.230 55.117 -1.887 RESID 65 (E): CB 27.090 27.090 27.518 -0.428 RESID 65 (E): H 8.085 8.085 8.343 -0.258 RESID 66 (F): N 118.292 118.292 120.268 -1.976 RESID 66 (F): HA 4.026 4.026 4.119 -0.093 RESID 66 (F): CA 60.989 60.989 62.027 -1.038 RESID 66 (F): CB 38.283 38.283 38.689 -0.406 RESID 66 (F): H 6.812 6.812 7.750 -0.938 RESID 67 (Q): N 117.166 117.166 117.801 -0.635 RESID 67 (Q): HA 3.983 3.983 4.042 -0.059 RESID 67 (Q): CA 58.678 58.678 58.756 -0.078 RESID 67 (Q): CB 26.844 26.844 27.872 -1.028 RESID 67 (Q): H 8.589 8.589 8.629 -0.040 RESID 68 (L): N 119.871 119.871 119.423 0.448 RESID 68 (L): HA 3.766 3.766 3.901 -0.135 RESID 68 (L): CA 57.475 57.475 56.924 0.551 RESID 68 (L): CB 38.020 38.020 40.752 -2.732 RESID 68 (L): H 7.422 7.422 7.871 -0.449 RESID 69 (A): N 121.380 121.380 121.840 -0.460 RESID 69 (A): HA 4.133 4.133 4.126 0.007 RESID 69 (A): CA 55.828 55.828 55.004 0.824 RESID 69 (A): CB 18.507 18.507 18.454 0.053 RESID 69 (A): H 7.871 7.871 7.630 0.241 RESID 70 (L): N 118.569 118.569 119.202 -0.633 RESID 70 (L): HA 3.814 3.814 3.958 -0.144 RESID 70 (L): CA 58.579 58.579 57.709 0.870 RESID 70 (L): CB 40.926 40.926 41.940 -1.014 RESID 70 (L): H 8.519 8.519 8.339 0.180 RESID 71 (K): N 119.700 119.700 117.828 1.872 RESID 71 (K): HA 3.977 3.977 3.893 0.084 RESID 71 (K): CA 59.195 59.195 59.349 -0.154 RESID 71 (K): H 7.619 7.619 7.423 0.196 RESID 72 (D): N 121.506 121.506 120.279 1.227 RESID 72 (D): HA 4.614 4.614 4.651 -0.037 RESID 72 (D): CA 57.293 57.293 56.921 0.372 RESID 72 (D): CB 39.982 39.982 41.261 -1.278 RESID 72 (D): H 7.460 7.460 8.361 -0.901 RESID 73 (C): N 118.302 118.302 116.612 1.690 RESID 73 (C): HA 3.834 3.834 4.349 -0.515 RESID 73 (C): CA 64.687 64.687 60.664 4.023 RESID 73 (C): CB 26.546 26.546 27.125 -0.579 RESID 73 (C): H 8.366 8.366 7.626 0.740 RESID 74 (E): N 117.660 117.660 122.403 -4.743 RESID 74 (E): HA 3.901 3.901 3.965 -0.064 RESID 74 (E): CA 58.213 58.213 59.683 -1.470 RESID 74 (E): CB 28.016 28.016 29.267 -1.251 RESID 74 (E): H 8.244 8.244 8.273 -0.029 RESID 75 (E): N 119.807 119.807 118.604 1.203 RESID 75 (E): HA 3.893 3.893 4.085 -0.192 RESID 75 (E): CA 58.149 58.149 58.594 -0.445 RESID 75 (E): CB 26.674 26.674 28.936 -2.262 RESID 75 (E): H 7.394 7.394 8.180 -0.786 RESID 76 (C): N 118.342 118.342 119.727 -1.385 RESID 76 (C): HA 3.841 3.841 4.004 -0.163 RESID 76 (C): CA 64.303 64.303 61.510 2.793 RESID 76 (C): CB 26.371 26.371 26.297 0.074 RESID 76 (C): H 7.852 7.852 7.880 -0.028 RESID 77 (I): N 117.728 117.728 119.687 -1.959 RESID 77 (I): HA 3.480 3.480 3.799 -0.319 RESID 77 (I): CA 64.209 64.209 64.172 0.037 RESID 77 (I): CB 38.549 38.549 37.798 0.750 RESID 77 (I): H 7.897 7.897 7.438 0.459 RESID 78 (Q): N 117.037 117.037 117.320 -0.283 RESID 78 (Q): HA 3.905 3.905 4.090 -0.185 RESID 78 (Q): CA 58.214 58.214 57.729 0.485 RESID 78 (Q): CB 28.350 28.350 28.782 -0.432 RESID 78 (Q): H 7.655 7.655 7.720 -0.065 RESID 79 (L): N 118.180 118.180 119.145 -0.965 RESID 79 (L): HA 4.095 4.095 4.351 -0.256 RESID 79 (L): CA 56.515 56.515 55.973 0.542 RESID 79 (L): CB 44.044 44.044 42.953 1.091 RESID 79 (L): H 8.021 8.021 7.286 0.735 RESID 80 (E): N 117.250 117.250 116.786 0.464 RESID 80 (E): HA 4.836 4.836 4.775 0.061 RESID 80 (E): CA 53.542 53.542 53.605 -0.063 RESID 80 (E): CB 30.779 30.779 31.893 -1.114 RESID 80 (E): H 8.403 8.403 8.118 0.285 RESID 81 (P): HA 4.866 4.866 4.718 0.148 RESID 81 (P): CA 64.745 64.745 63.850 0.895 RESID 81 (P): CB 31.752 31.752 32.194 -0.442 RESID 82 (T): N 107.443 107.443 108.304 -0.861 RESID 82 (T): HA 4.607 4.607 4.286 0.321 RESID 82 (T): CA 61.139 61.139 62.012 -0.873 RESID 82 (T): CB 68.785 68.785 68.606 0.179 RESID 82 (T): H 8.129 8.129 7.879 0.250 RESID 83 (F): N 123.490 123.490 124.059 -0.569 RESID 83 (F): HA 5.130 5.130 4.555 0.575 RESID 83 (F): CA 55.712 55.712 57.617 -1.905 RESID 83 (F): CB 38.263 38.263 38.906 -0.643 RESID 83 (F): H 8.022 8.022 7.617 0.405 RESID 84 (I): N 131.837 131.837 127.722 4.115 RESID 84 (I): HA 3.950 3.950 3.647 0.303 RESID 84 (I): CA 64.230 64.230 64.698 -0.468 RESID 84 (I): CB 37.969 37.969 37.858 0.112 RESID 84 (I): H 8.955 8.955 7.798 1.157 RESID 85 (K): N 115.465 115.465 117.783 -2.318 RESID 85 (K): HA 4.458 4.458 3.960 0.498 RESID 85 (K): CA 56.336 56.336 58.008 -1.672 RESID 85 (K): CB 31.481 31.481 30.738 0.743 RESID 85 (K): H 6.000 6.000 7.542 -1.542 RESID 86 (G): N 103.958 103.958 107.372 -3.414 RESID 86 (G): CA 48.161 48.161 47.232 0.929 RESID 86 (G): H 6.966 6.966 7.765 -0.799 RESID 87 (Y): N 115.851 115.851 121.136 -5.285 RESID 87 (Y): HA 3.940 3.940 4.301 -0.361 RESID 87 (Y): CA 60.197 60.197 61.122 -0.925 RESID 87 (Y): CB 38.233 38.233 38.130 0.103 RESID 87 (Y): H 6.814 6.814 7.827 -1.013 RESID 88 (T): N 109.840 109.840 116.906 -7.066 RESID 88 (T): HA 4.328 4.328 4.112 0.216 RESID 88 (T): CA 66.353 66.353 66.914 -0.561 RESID 88 (T): CB 66.371 66.371 68.357 -1.986 RESID 88 (T): H 8.318 8.318 7.929 0.389 RESID 89 (R): N 121.855 121.855 120.998 0.857 RESID 89 (R): HA 4.077 4.077 4.162 -0.085 RESID 89 (R): CA 59.029 59.029 58.713 0.316 RESID 89 (R): CB 29.273 29.273 29.843 -0.570 RESID 89 (R): H 8.320 8.320 8.158 0.162 RESID 90 (K): N 124.436 124.436 120.735 3.701 RESID 90 (K): HA 3.929 3.929 4.081 -0.152 RESID 90 (K): CA 59.862 59.862 59.127 0.735 RESID 90 (K): H 7.379 7.379 7.687 -0.308 RESID 91 (A): N 121.179 121.179 120.252 0.927 RESID 91 (A): HA 3.492 3.492 4.072 -0.580 RESID 91 (A): CA 55.053 55.053 55.270 -0.217 RESID 91 (A): CB 15.445 15.445 18.341 -2.897 RESID 91 (A): H 8.460 8.460 7.981 0.479 RESID 92 (A): N 118.165 118.165 120.330 -2.165 RESID 92 (A): HA 4.124 4.124 4.043 0.081 RESID 92 (A): CA 54.867 54.867 54.670 0.197 RESID 92 (A): CB 18.020 18.020 18.733 -0.713 RESID 92 (A): H 7.871 7.871 7.625 0.245 RESID 93 (A): N 123.065 123.065 122.072 0.993 RESID 93 (A): HA 3.990 3.990 4.267 -0.277 RESID 93 (A): CA 55.337 55.337 54.863 0.474 RESID 93 (A): CB 16.621 16.621 18.493 -1.872 RESID 93 (A): H 7.649 7.649 7.847 -0.198 RESID 94 (L): N 117.762 117.762 119.331 -1.569 RESID 94 (L): HA 4.116 4.116 3.856 0.260 RESID 94 (L): CA 57.650 57.650 57.774 -0.124 RESID 94 (L): CB 41.802 41.802 41.495 0.307 RESID 94 (L): H 7.847 7.847 8.379 -0.532 RESID 95 (E): N 121.139 121.139 119.052 2.087 RESID 95 (E): HA 3.355 3.355 4.045 -0.691 RESID 95 (E): CA 59.128 59.128 59.506 -0.378 RESID 95 (E): CB 29.393 29.393 29.635 -0.242 RESID 95 (E): H 8.971 8.971 8.271 0.700 RESID 96 (A): N 124.630 124.630 120.300 4.330 RESID 96 (A): HA 3.951 3.951 4.123 -0.172 RESID 96 (A): CA 54.572 54.572 54.107 0.465 RESID 96 (A): CB 17.359 17.359 18.658 -1.299 RESID 96 (A): H 7.890 7.890 7.685 0.205 RESID 97 (M): N 115.484 115.484 116.683 -1.199 RESID 97 (M): HA 3.714 3.714 4.454 -0.740 RESID 97 (M): CA 56.071 56.071 53.896 2.175 RESID 97 (M): CB 33.654 33.654 32.249 1.405 RESID 97 (M): H 7.155 7.155 7.521 -0.366 RESID 98 (K): N 112.882 112.882 114.268 -1.386 RESID 98 (K): HA 2.730 2.730 3.135 -0.405 RESID 98 (K): CA 56.752 56.752 57.181 -0.429 RESID 98 (K): CB 28.120 28.120 28.937 -0.817 RESID 98 (K): H 7.597 7.597 7.515 0.082 RESID 99 (D): N 120.642 120.642 120.863 -0.221 RESID 99 (D): HA 4.837 4.837 4.669 0.168 RESID 99 (D): CA 50.762 50.762 53.911 -3.150 RESID 99 (D): CB 37.679 37.679 39.283 -1.604 RESID 99 (D): H 7.888 7.888 8.039 -0.151 RESID 100 (Y): N 117.948 117.948 119.880 -1.932 RESID 100 (Y): HA 3.945 3.945 4.160 -0.215 RESID 100 (Y): CA 61.934 61.934 60.501 1.433 RESID 100 (Y): CB 37.639 37.639 37.226 0.413 RESID 100 (Y): H 6.984 6.984 7.288 -0.304 RESID 101 (T): N 113.752 113.752 109.200 4.552 RESID 101 (T): HA 4.008 4.008 4.070 -0.062 RESID 101 (T): CA 65.857 65.857 64.683 1.174 RESID 101 (T): CB 67.689 67.689 68.530 -0.841 RESID 101 (T): H 8.543 8.543 8.249 0.294 RESID 102 (K): N 120.641 120.641 121.517 -0.876 RESID 102 (K): HA 4.142 4.142 4.367 -0.225 RESID 102 (K): CA 59.086 59.086 57.522 1.564 RESID 102 (K): CB 32.179 32.179 31.830 0.349 RESID 102 (K): H 7.348 7.348 7.643 -0.295 RESID 103 (A): N 120.302 120.302 123.317 -3.015 RESID 103 (A): HA 3.665 3.665 4.085 -0.420 RESID 103 (A): CA 55.656 55.656 55.385 0.271 RESID 103 (A): CB 18.889 18.889 18.514 0.375 RESID 103 (A): H 8.344 8.344 8.219 0.125 RESID 104 (M): N 116.430 116.430 113.412 3.018 RESID 104 (M): HA 3.939 3.939 4.531 -0.592 RESID 104 (M): CA 61.020 61.020 58.514 2.506 RESID 104 (M): CB 33.904 33.904 32.519 1.385 RESID 104 (M): H 8.375 8.375 8.154 0.221 RESID 105 (D): N 117.449 117.449 119.923 -2.474 RESID 105 (D): HA 4.510 4.510 4.672 -0.162 RESID 105 (D): CA 57.113 57.113 57.014 0.099 RESID 105 (D): CB 40.209 40.209 41.530 -1.321 RESID 105 (D): H 7.319 7.319 7.960 -0.641 RESID 106 (V): N 121.168 121.168 120.457 0.711 RESID 106 (V): HA 3.750 3.750 3.866 -0.116 RESID 106 (V): CA 65.980 65.980 65.972 0.008 RESID 106 (V): CB 30.761 30.761 31.947 -1.186 RESID 106 (V): H 7.825 7.825 7.264 0.561 RESID 107 (Y): N 120.714 120.714 118.686 2.028 RESID 107 (Y): HA 4.271 4.271 4.108 0.163 RESID 107 (Y): CA 62.453 62.453 60.974 1.479 RESID 107 (Y): CB 38.154 38.154 37.580 0.574 RESID 107 (Y): H 9.215 9.215 8.440 0.775 RESID 108 (Q): N 117.293 117.293 119.471 -2.178 RESID 108 (Q): HA 3.833 3.833 3.383 0.450 RESID 108 (Q): CA 58.702 58.702 58.341 0.361 RESID 108 (Q): CB 28.245 28.245 27.661 0.584 RESID 108 (Q): H 8.605 8.605 7.873 0.732 RESID 109 (K): N 120.342 120.342 118.356 1.986 RESID 109 (K): HA 4.002 4.002 3.986 0.016 RESID 109 (K): CA 58.537 58.537 58.106 0.431 RESID 109 (K): CB 31.022 31.022 32.003 -0.981 RESID 109 (K): H 7.571 7.571 7.617 -0.046 RESID 110 (A): N 119.851 119.851 122.699 -2.848 RESID 110 (A): HA 3.779 3.779 3.649 0.130 RESID 110 (A): CA 55.052 55.052 54.854 0.198 RESID 110 (A): CB 17.688 17.688 18.412 -0.724 RESID 110 (A): H 7.693 7.693 7.805 -0.112 RESID 111 (L): N 117.859 117.859 117.660 0.199 RESID 111 (L): HA 4.077 4.077 4.218 -0.141 RESID 111 (L): CA 56.211 56.211 56.866 -0.655 RESID 111 (L): CB 41.809 41.809 41.730 0.079 RESID 111 (L): H 7.811 7.811 7.929 -0.118 RESID 112 (D): N 118.421 118.421 117.939 0.482 RESID 112 (D): HA 4.251 4.251 4.306 -0.056 RESID 112 (D): CA 55.762 55.762 56.409 -0.647 RESID 112 (D): CB 39.195 39.195 41.199 -2.004 RESID 112 (D): H 8.099 8.099 7.664 0.435 RESID 113 (L): N 120.299 120.299 118.983 1.316 RESID 113 (L): HA 4.157 4.157 4.053 0.104 RESID 113 (L): CA 56.534 56.534 56.644 -0.110 RESID 113 (L): CB 42.479 42.479 42.369 0.110 RESID 113 (L): H 7.319 7.319 7.249 0.070 RESID 114 (D): N 118.196 118.196 114.176 4.020 RESID 114 (D): HA 4.638 4.638 4.727 -0.089 RESID 114 (D): CA 53.188 53.188 53.728 -0.540 RESID 114 (D): CB 41.267 41.267 43.519 -2.252 RESID 114 (D): H 8.190 8.190 7.584 0.606 RESID 115 (S): N 121.421 121.421 119.588 1.833 RESID 115 (S): HA 4.272 4.272 4.192 0.080 RESID 115 (S): CA 60.133 60.133 61.180 -1.047 RESID 115 (S): CB 62.791 62.791 63.292 -0.501 RESID 115 (S): H 8.775 8.775 8.752 0.023 RESID 116 (S): N 116.860 116.860 116.928 -0.068 RESID 116 (S): HA 4.481 4.481 4.287 0.194 RESID 116 (S): CA 57.961 57.961 59.952 -1.991 RESID 116 (S): CB 63.960 63.960 62.736 1.224 RESID 116 (S): H 8.404 8.404 8.153 0.251 RESID 117 (C): N 121.814 121.814 122.196 -0.382 RESID 117 (C): HA 4.311 4.311 4.447 -0.136 RESID 117 (C): CA 58.972 58.972 57.703 1.269 RESID 117 (C): CB 25.866 25.866 26.488 -0.622 RESID 117 (C): H 7.401 7.401 7.734 -0.333 RESID 118 (K): N 105.939 105.939 120.755 -14.816 RESID 118 (K): HA 3.972 3.972 3.888 0.084 RESID 118 (K): CA 58.867 58.867 59.391 -0.524 RESID 118 (K): CB 32.356 32.356 31.646 0.709 RESID 118 (K): H 8.647 8.647 7.982 0.665 RESID 119 (E): N 117.724 117.724 118.278 -0.554 RESID 119 (E): HA 4.131 4.131 4.062 0.069 RESID 119 (E): CA 59.000 59.000 58.956 0.044 RESID 119 (E): CB 29.472 29.472 28.830 0.642 RESID 119 (E): H 8.998 8.998 8.409 0.589 RESID 120 (A): N 120.855 120.855 121.555 -0.700 RESID 120 (A): HA 4.368 4.368 4.098 0.270 RESID 120 (A): CA 53.306 53.306 54.854 -1.548 RESID 120 (A): CB 18.113 18.113 18.402 -0.289 RESID 120 (A): H 7.494 7.494 8.364 -0.870 RESID 121 (A): N 123.265 123.265 121.543 1.722 RESID 121 (A): HA 3.995 3.995 4.153 -0.158 RESID 121 (A): CA 54.792 54.792 54.910 -0.118 RESID 121 (A): CB 17.804 17.804 18.494 -0.689 RESID 121 (A): H 7.914 7.914 7.703 0.211 RESID 122 (D): N 118.732 118.732 118.681 0.051 RESID 122 (D): HA 4.271 4.271 4.322 -0.051 RESID 122 (D): CA 56.242 56.242 57.403 -1.161 RESID 122 (D): CB 39.115 39.115 40.787 -1.672 RESID 122 (D): H 8.964 8.964 8.343 0.621 RESID 123 (G): N 108.568 108.568 106.843 1.725 RESID 123 (G): CA 46.614 46.614 46.785 -0.171 RESID 123 (G): H 7.572 7.572 8.067 -0.495 RESID 124 (Y): N 122.944 122.944 123.756 -0.812 RESID 124 (Y): HA 3.614 3.614 3.896 -0.282 RESID 124 (Y): CA 63.184 63.184 60.438 2.746 RESID 124 (Y): CB 37.897 37.897 37.647 0.250 RESID 124 (Y): H 8.162 8.162 7.983 0.179 RESID 125 (Q): N 115.988 115.988 117.589 -1.601 RESID 125 (Q): HA 3.875 3.875 3.573 0.302 RESID 125 (Q): CA 58.620 58.620 58.824 -0.204 RESID 125 (Q): CB 28.137 28.137 27.886 0.251 RESID 125 (Q): H 7.510 7.510 7.838 -0.328 RESID 126 (R): N 118.626 118.626 119.168 -0.542 RESID 126 (R): HA 3.933 3.933 4.032 -0.099 RESID 126 (R): CA 59.817 59.817 59.054 0.763 RESID 126 (R): CB 31.092 31.092 30.299 0.793 RESID 126 (R): H 8.139 8.139 7.551 0.588 RESID 127 (C): N 116.985 116.985 117.047 -0.062 RESID 127 (C): HA 3.889 3.889 4.015 -0.126 RESID 127 (C): CA 63.963 63.963 62.032 1.931 RESID 127 (C): CB 27.766 27.766 27.984 -0.218 RESID 127 (C): H 8.097 8.097 7.338 0.759 RESID 128 (M): N 120.493 120.493 118.566 1.927 RESID 128 (M): HA 3.989 3.989 3.879 0.110 RESID 128 (M): CA 58.420 58.420 58.343 0.077 RESID 128 (M): CB 31.539 31.539 31.967 -0.428 RESID 128 (M): H 8.163 8.163 7.924 0.239 RESID 129 (M): N 115.583 115.583 116.851 -1.268 RESID 129 (M): HA 4.211 4.211 4.250 -0.039 RESID 129 (M): CA 56.677 56.677 57.637 -0.960 RESID 129 (M): CB 31.951 31.951 32.090 -0.140 RESID 129 (M): H 7.723 7.723 7.366 0.357 RESID 130 (A): N 121.061 121.061 121.292 -0.231 RESID 130 (A): HA 3.908 3.908 3.865 0.043 RESID 130 (A): CA 53.080 53.080 54.202 -1.122 RESID 130 (A): CB 16.504 16.504 18.048 -1.544 RESID 130 (A): H 7.458 7.458 7.372 0.086 RESID 131 (Q): N 114.560 114.560 115.174 -0.614 RESID 131 (Q): HA 4.006 4.006 4.160 -0.154 RESID 131 (Q): CA 56.803 56.803 57.227 -0.424 RESID 131 (Q): CB 29.105 29.105 28.901 0.204 RESID 131 (Q): H 7.214 7.214 7.204 0.010 RESID 132 (Y): N 117.856 117.856 117.347 0.509 RESID 132 (Y): HA 4.642 4.642 4.761 -0.119 RESID 132 (Y): CA 57.558 57.558 54.947 2.611 RESID 132 (Y): CB 38.312 38.312 36.935 1.377 RESID 132 (Y): H 7.545 7.545 7.192 0.353 N HA C CA CB H RESID 3 (H): -3.163 0.268 ----- ----- -1.873 0.119 RESID 4 (H): -5.854 0.115 ----- -0.979 -0.993 -0.200 RESID 5 (H): -4.356 0.065 ----- 0.756 -3.511 0.249 RESID 6 (H): 2.542 0.190 ----- -0.868 -1.054 0.189 RESID 7 (H): -3.182 0.094 ----- -0.837 -1.608 0.346 RESID 8 (H): -0.429 0.085 ----- -1.135 -2.161 -0.016 RESID 9 (S): 2.622 -0.152 ----- -0.061 -0.987 -0.005 RESID 10 (H): -2.628 0.057 ----- ----- ----- -0.393 RESID 11 (M): 0.435 0.182 ----- -1.030 0.631 0.246 RESID 12 (N): 3.380 0.163 ----- -0.420 -0.372 0.422 RESID 13 (P): ----- -0.038 ----- -1.663 -0.274 ----- RESID 14 (D): 4.086 -0.140 ----- 0.221 -1.996 0.543 RESID 15 (L): -2.774 0.042 ----- -1.577 -0.506 -0.534 RESID 16 (A): 1.579 -0.010 ----- -1.030 -0.504 0.120 RESID 17 (L): 2.665 -0.115 ----- -1.518 -0.606 0.146 RESID 18 (M): 0.253 -0.038 ----- -0.306 0.510 0.414 RESID 19 (V): -0.651 0.127 ----- -2.317 -0.160 -0.059 RESID 20 (K): 4.792 -0.123 ----- -1.315 0.404 0.559 RESID 21 (N): -0.641 0.060 ----- -1.745 -0.250 0.553 RESID 22 (K): 1.982 -0.299 ----- -0.042 0.129 0.648 RESID 23 (G): -0.548 ----- ----- 0.663 ----- -0.026 RESID 24 (N): 1.220 0.082 ----- 0.407 -1.163 0.621 RESID 25 (E): 1.300 -0.023 ----- 0.054 -0.457 0.371 RESID 26 (C): -2.860 0.017 ----- 0.214 0.108 0.290 RESID 27 (F): 1.862 -0.502 ----- 0.055 1.142 1.155 RESID 28 (Q): -0.188 -0.016 ----- -0.006 -0.039 0.722 RESID 29 (K): -1.184 0.063 ----- 0.177 0.064 -0.035 RESID 30 (G): 0.338 ----- ----- -0.154 ----- -0.077 RESID 31 (D): -1.800 -0.260 ----- -2.374 -1.996 0.292 RESID 32 (Y): -4.183 -0.638 ----- -0.362 ----- -1.372 RESID 33 (P): ----- -0.086 ----- 0.820 -0.487 ----- RESID 34 (Q): -2.212 -0.031 ----- -0.436 0.706 -1.426 RESID 35 (A): -0.307 0.120 ----- 0.851 0.256 0.647 RESID 36 (M): -0.864 -0.290 ----- 0.479 -1.897 0.779 RESID 37 (K): 3.570 -0.063 ----- -0.098 0.092 0.060 RESID 38 (H): 0.317 0.013 ----- 0.524 -1.347 0.074 RESID 39 (Y): -0.129 0.111 ----- -0.071 -0.675 1.075 RESID 40 (T): 0.798 -0.026 ----- 0.307 0.256 0.518 RESID 41 (E): 1.280 -0.060 ----- -0.419 -0.319 -0.242 RESID 42 (A): 0.098 -0.159 ----- 0.723 -0.227 0.771 RESID 43 (I): 4.555 -0.585 ----- 0.550 0.688 0.482 RESID 44 (K): -0.467 -0.129 ----- 0.940 -0.176 -0.122 RESID 45 (R): -0.933 -0.174 ----- 0.591 -0.908 -0.236 RESID 46 (N): 0.028 -0.019 ----- -0.621 -0.968 -0.115 RESID 47 (P): ----- 0.064 ----- -0.374 -0.461 ----- RESID 48 (K): -1.587 0.484 ----- -2.922 -0.258 -0.040 RESID 49 (D): -0.779 0.220 ----- -2.645 -0.132 -0.596 RESID 50 (A): -0.043 -0.227 ----- 0.979 1.121 0.228 RESID 51 (K): -3.735 0.616 ----- 1.500 0.413 0.441 RESID 52 (L): -3.049 -0.233 ----- 0.287 0.814 0.078 RESID 53 (Y): -1.816 -0.202 ----- 0.039 -0.029 -0.620 RESID 54 (S): -0.543 -0.205 ----- -0.337 -0.750 -0.789 RESID 55 (N): -2.353 -0.260 ----- -0.403 -1.686 0.309 RESID 56 (R): 4.130 0.321 ----- 3.030 -0.272 0.650 RESID 57 (A): 0.150 -0.083 ----- 1.373 1.377 0.918 RESID 58 (A): -0.258 -0.075 ----- 1.060 -0.101 -0.034 RESID 59 (C): -0.240 -0.292 ----- 1.553 -1.577 0.270 RESID 60 (Y): -0.583 0.126 ----- 0.751 0.750 0.780 RESID 61 (T): 5.122 1.358 ----- 1.989 -0.322 0.550 RESID 62 (K): 1.101 -0.262 ----- -1.102 -1.221 -0.220 RESID 63 (L): -0.746 -0.079 ----- -1.048 -0.600 -0.189 RESID 64 (L): -1.159 -1.299 ----- -1.411 -1.735 -0.184 RESID 65 (E): 0.595 -0.087 ----- -1.887 -0.428 -0.258 RESID 66 (F): -1.976 -0.093 ----- -1.038 -0.406 -0.938 RESID 67 (Q): -0.635 -0.059 ----- -0.078 -1.028 -0.040 RESID 68 (L): 0.448 -0.135 ----- 0.551 -2.732 -0.449 RESID 69 (A): -0.460 0.007 ----- 0.824 0.053 0.241 RESID 70 (L): -0.633 -0.144 ----- 0.870 -1.014 0.180 RESID 71 (K): 1.872 0.084 ----- -0.154 ----- 0.196 RESID 72 (D): 1.227 -0.037 ----- 0.372 -1.278 -0.901 RESID 73 (C): 1.690 -0.515 ----- 4.023 -0.579 0.740 RESID 74 (E): -4.743 -0.064 ----- -1.470 -1.251 -0.029 RESID 75 (E): 1.203 -0.192 ----- -0.445 -2.262 -0.786 RESID 76 (C): -1.385 -0.163 ----- 2.793 0.074 -0.028 RESID 77 (I): -1.959 -0.319 ----- 0.037 0.750 0.459 RESID 78 (Q): -0.283 -0.185 ----- 0.485 -0.432 -0.065 RESID 79 (L): -0.965 -0.256 ----- 0.542 1.091 0.735 RESID 80 (E): 0.464 0.061 ----- -0.063 -1.114 0.285 RESID 81 (P): ----- 0.148 ----- 0.895 -0.442 ----- RESID 82 (T): -0.861 0.321 ----- -0.873 0.179 0.250 RESID 83 (F): -0.569 0.575 ----- -1.905 -0.643 0.405 RESID 84 (I): 4.115 0.303 ----- -0.468 0.112 1.157 RESID 85 (K): -2.318 0.498 ----- -1.672 0.743 -1.542 RESID 86 (G): -3.414 ----- ----- 0.929 ----- -0.799 RESID 87 (Y): -5.285 -0.361 ----- -0.925 0.103 -1.013 RESID 88 (T): -7.066 0.216 ----- -0.561 -1.986 0.389 RESID 89 (R): 0.857 -0.085 ----- 0.316 -0.570 0.162 RESID 90 (K): 3.701 -0.152 ----- 0.735 ----- -0.308 RESID 91 (A): 0.927 -0.580 ----- -0.217 -2.897 0.479 RESID 92 (A): -2.165 0.081 ----- 0.197 -0.713 0.245 RESID 93 (A): 0.993 -0.277 ----- 0.474 -1.872 -0.198 RESID 94 (L): -1.569 0.260 ----- -0.124 0.307 -0.532 RESID 95 (E): 2.087 -0.691 ----- -0.378 -0.242 0.700 RESID 96 (A): 4.330 -0.172 ----- 0.465 -1.299 0.205 RESID 97 (M): -1.199 -0.740 ----- 2.175 1.405 -0.366 RESID 98 (K): -1.386 -0.405 ----- -0.429 -0.817 0.082 RESID 99 (D): -0.221 0.168 ----- -3.150 -1.604 -0.151 RESID 100 (Y): -1.932 -0.215 ----- 1.433 0.413 -0.304 RESID 101 (T): 4.552 -0.062 ----- 1.174 -0.841 0.294 RESID 102 (K): -0.876 -0.225 ----- 1.564 0.349 -0.295 RESID 103 (A): -3.015 -0.420 ----- 0.271 0.375 0.125 RESID 104 (M): 3.018 -0.592 ----- 2.506 1.385 0.221 RESID 105 (D): -2.474 -0.162 ----- 0.099 -1.321 -0.641 RESID 106 (V): 0.711 -0.116 ----- 0.008 -1.186 0.561 RESID 107 (Y): 2.028 0.163 ----- 1.479 0.574 0.775 RESID 108 (Q): -2.178 0.450 ----- 0.361 0.584 0.732 RESID 109 (K): 1.986 0.016 ----- 0.431 -0.981 -0.046 RESID 110 (A): -2.848 0.130 ----- 0.198 -0.724 -0.112 RESID 111 (L): 0.199 -0.141 ----- -0.655 0.079 -0.118 RESID 112 (D): 0.482 -0.056 ----- -0.647 -2.004 0.435 RESID 113 (L): 1.316 0.104 ----- -0.110 0.110 0.070 RESID 114 (D): 4.020 -0.089 ----- -0.540 -2.252 0.606 RESID 115 (S): 1.833 0.080 ----- -1.047 -0.501 0.023 RESID 116 (S): -0.068 0.194 ----- -1.991 1.224 0.251 RESID 117 (C): -0.382 -0.136 ----- 1.269 -0.622 -0.333 RESID 118 (K): -14.816 0.084 ----- -0.524 0.709 0.665 RESID 119 (E): -0.554 0.069 ----- 0.044 0.642 0.589 RESID 120 (A): -0.700 0.270 ----- -1.548 -0.289 -0.870 RESID 121 (A): 1.722 -0.158 ----- -0.118 -0.689 0.211 RESID 122 (D): 0.051 -0.051 ----- -1.161 -1.672 0.621 RESID 123 (G): 1.725 ----- ----- -0.171 ----- -0.495 RESID 124 (Y): -0.812 -0.282 ----- 2.746 0.250 0.179 RESID 125 (Q): -1.601 0.302 ----- -0.204 0.251 -0.328 RESID 126 (R): -0.542 -0.099 ----- 0.763 0.793 0.588 RESID 127 (C): -0.062 -0.126 ----- 1.931 -0.218 0.759 RESID 128 (M): 1.927 0.110 ----- 0.077 -0.428 0.239 RESID 129 (M): -1.268 -0.039 ----- -0.960 -0.140 0.357 RESID 130 (A): -0.231 0.043 ----- -1.122 -1.544 0.086 RESID 131 (Q): -0.614 -0.154 ----- -0.424 0.204 0.010 RESID 132 (Y): 0.509 -0.119 ----- 2.611 1.377 0.353 DATA CS_STAT_INFO N RMS: 2.611 ppm Count: 127 Average Difference: 0.227 +/- 2.611 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 136 Average Difference: 0.078 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 129 Average Difference: 0.020 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.071 ppm Count: 122 Average Difference: 0.443 +/- 0.979 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 127 Average Difference: -0.103 +/- 0.512 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 109.137 0.849 RESID 2 (G): CA 44.810 44.810 44.964 -0.153 RESID 2 (G): H 8.520 8.520 8.580 -0.060 RESID 3 (H): N 117.442 117.442 118.519 -1.077 RESID 3 (H): HA 4.620 4.620 4.660 -0.040 RESID 3 (H): CB 28.428 28.428 30.480 -2.052 RESID 3 (H): H 8.406 8.406 8.003 0.403 RESID 4 (H): N 118.932 118.932 122.925 -3.993 RESID 4 (H): HA 4.628 4.628 4.712 -0.084 RESID 4 (H): CA 54.907 54.907 55.406 -0.499 RESID 4 (H): CB 28.198 28.198 31.536 -3.338 RESID 4 (H): H 8.552 8.552 8.210 0.342 RESID 5 (H): N 119.580 119.580 121.026 -1.446 RESID 5 (H): HA 4.648 4.648 4.706 -0.058 RESID 5 (H): CA 55.133 55.133 55.965 -0.832 RESID 5 (H): CB 28.761 28.761 29.971 -1.210 RESID 5 (H): H 8.615 8.615 8.757 -0.142 RESID 6 (H): N 121.369 121.369 118.402 2.967 RESID 6 (H): HA 4.648 4.648 4.065 0.583 RESID 6 (H): CA 54.949 54.949 58.200 -3.252 RESID 6 (H): CB 29.100 29.100 28.618 0.482 RESID 6 (H): H 8.732 8.732 8.514 0.218 RESID 7 (H): N 120.276 120.276 116.491 3.785 RESID 7 (H): HA 4.642 4.642 4.346 0.296 RESID 7 (H): CA 55.147 55.147 56.388 -1.241 RESID 7 (H): CB 28.825 28.825 29.008 -0.183 RESID 7 (H): H 8.708 8.708 8.183 0.525 RESID 8 (H): N 120.007 120.007 120.752 -0.745 RESID 8 (H): HA 4.696 4.696 4.475 0.221 RESID 8 (H): CA 54.861 54.861 57.349 -2.488 RESID 8 (H): CB 28.696 28.696 28.439 0.256 RESID 8 (H): H 8.708 8.708 8.591 0.117 RESID 9 (S): N 117.977 117.977 120.992 -3.015 RESID 9 (S): HA 4.404 4.404 4.523 -0.119 RESID 9 (S): CA 57.718 57.718 56.872 0.846 RESID 9 (S): CB 63.246 63.246 65.572 -2.326 RESID 9 (S): H 8.535 8.535 7.846 0.689 RESID 10 (H): N 120.441 120.441 117.080 3.361 RESID 10 (H): HA 4.695 4.695 4.551 0.144 RESID 10 (H): H 8.744 8.744 8.399 0.345 RESID 11 (M): N 122.004 122.004 116.435 5.569 RESID 11 (M): HA 4.427 4.427 4.122 0.305 RESID 11 (M): CA 54.665 54.665 57.780 -3.115 RESID 11 (M): CB 32.913 32.913 32.625 0.288 RESID 11 (M): H 8.443 8.443 8.414 0.029 RESID 12 (N): N 121.852 121.852 117.257 4.595 RESID 12 (N): HA 4.937 4.937 4.994 -0.057 RESID 12 (N): CA 51.380 51.380 50.872 0.508 RESID 12 (N): CB 38.313 38.313 38.551 -0.238 RESID 12 (N): H 8.631 8.631 8.108 0.523 RESID 13 (P): HA 4.360 4.360 4.211 0.149 RESID 13 (P): CA 63.149 63.149 64.181 -1.032 RESID 13 (P): CB 31.752 31.752 32.378 -0.626 RESID 14 (D): N 119.643 119.643 115.810 3.833 RESID 14 (D): HA 4.543 4.543 4.734 -0.191 RESID 14 (D): CA 54.028 54.028 53.442 0.586 RESID 14 (D): CB 39.762 39.762 41.112 -1.350 RESID 14 (D): H 8.344 8.344 7.903 0.441 RESID 15 (L): N 123.333 123.333 126.115 -2.782 RESID 15 (L): HA 4.149 4.149 4.155 -0.006 RESID 15 (L): CA 56.443 56.443 57.062 -0.619 RESID 15 (L): CB 41.376 41.376 41.858 -0.482 RESID 15 (L): H 8.119 8.119 8.635 -0.516 RESID 16 (A): N 121.879 121.879 121.141 0.738 RESID 16 (A): HA 4.114 4.114 4.049 0.065 RESID 16 (A): CA 53.370 53.370 54.682 -1.312 RESID 16 (A): CB 18.048 18.048 18.753 -0.705 RESID 16 (A): H 8.212 8.212 8.209 0.003 RESID 17 (L): N 118.990 118.990 114.913 4.077 RESID 17 (L): HA 4.139 4.139 4.415 -0.276 RESID 17 (L): CA 56.109 56.109 57.267 -1.158 RESID 17 (L): CB 41.376 41.376 42.148 -0.772 RESID 17 (L): H 7.719 7.719 7.593 0.126 RESID 18 (M): N 118.534 118.534 117.771 0.763 RESID 18 (M): HA 4.274 4.274 4.303 -0.029 RESID 18 (M): CA 56.497 56.497 56.240 0.257 RESID 18 (M): CB 31.787 31.787 31.574 0.213 RESID 18 (M): H 7.996 7.996 7.249 0.747 RESID 19 (V): N 119.243 119.243 119.824 -0.581 RESID 19 (V): HA 3.833 3.833 3.640 0.193 RESID 19 (V): CA 63.734 63.734 65.654 -1.920 RESID 19 (V): CB 31.656 31.656 31.742 -0.086 RESID 19 (V): H 7.915 7.915 8.247 -0.332 RESID 20 (K): N 123.321 123.321 118.998 4.323 RESID 20 (K): HA 3.977 3.977 4.195 -0.218 RESID 20 (K): CA 58.343 58.343 59.569 -1.226 RESID 20 (K): CB 31.996 31.996 31.838 0.158 RESID 20 (K): H 8.139 8.139 7.822 0.317 RESID 21 (N): N 118.732 118.732 119.388 -0.656 RESID 21 (N): HA 4.578 4.578 4.461 0.117 RESID 21 (N): CA 54.240 54.240 55.984 -1.744 RESID 21 (N): CB 37.739 37.739 38.304 -0.565 RESID 21 (N): H 8.349 8.349 7.732 0.617 RESID 22 (K): N 121.941 121.941 119.678 2.263 RESID 22 (K): HA 4.024 4.024 4.337 -0.313 RESID 22 (K): CA 58.310 58.310 58.791 -0.481 RESID 22 (K): CB 31.519 31.519 31.781 -0.262 RESID 22 (K): H 8.185 8.185 7.614 0.571 RESID 23 (G): N 107.792 107.792 107.875 -0.083 RESID 23 (G): CA 47.766 47.766 46.792 0.974 RESID 23 (G): H 8.336 8.336 8.174 0.162 RESID 24 (N): N 120.049 120.049 119.609 0.440 RESID 24 (N): HA 4.584 4.584 4.812 -0.228 RESID 24 (N): CA 55.201 55.201 55.906 -0.704 RESID 24 (N): CB 37.570 37.570 39.237 -1.667 RESID 24 (N): H 8.337 8.337 7.952 0.385 RESID 25 (E): N 121.510 121.510 121.219 0.291 RESID 25 (E): HA 4.047 4.047 4.074 -0.027 RESID 25 (E): CA 58.976 58.976 59.156 -0.179 RESID 25 (E): CB 29.103 29.103 29.209 -0.106 RESID 25 (E): H 8.366 8.366 7.848 0.518 RESID 26 (C): N 116.512 116.512 118.136 -1.624 RESID 26 (C): HA 4.102 4.102 3.938 0.164 RESID 26 (C): CA 63.004 63.004 62.903 0.101 RESID 26 (C): CB 26.256 26.256 25.820 0.436 RESID 26 (C): H 8.092 8.092 7.976 0.116 RESID 27 (F): N 122.066 122.066 118.172 3.894 RESID 27 (F): HA 3.752 3.752 3.485 0.267 RESID 27 (F): CA 61.480 61.480 61.302 0.178 RESID 27 (F): CB 39.902 39.902 37.636 2.267 RESID 27 (F): H 8.756 8.756 7.040 1.716 RESID 28 (Q): N 119.430 119.430 119.115 0.315 RESID 28 (Q): HA 4.016 4.016 4.168 -0.152 RESID 28 (Q): CA 58.125 58.125 58.038 0.087 RESID 28 (Q): CB 28.210 28.210 28.168 0.042 RESID 28 (Q): H 8.574 8.574 7.909 0.665 RESID 29 (K): N 116.011 116.011 117.039 -1.028 RESID 29 (K): HA 4.244 4.244 4.296 -0.052 RESID 29 (K): CA 56.098 56.098 55.559 0.539 RESID 29 (K): CB 32.536 32.536 31.914 0.622 RESID 29 (K): H 7.410 7.410 7.248 0.162 RESID 30 (G): N 107.636 107.636 108.937 -1.301 RESID 30 (G): CA 44.583 44.583 45.708 -1.125 RESID 30 (G): H 7.566 7.566 7.736 -0.170 RESID 31 (D): N 120.587 120.587 118.709 1.878 RESID 31 (D): HA 4.668 4.668 4.955 -0.287 RESID 31 (D): CA 51.041 51.041 52.453 -1.412 RESID 31 (D): CB 38.718 38.718 41.373 -2.655 RESID 31 (D): H 7.826 7.826 7.891 -0.065 RESID 32 (Y): N 120.190 120.190 120.641 -0.451 RESID 32 (Y): HA 3.772 3.772 4.200 -0.428 RESID 32 (Y): CA 62.254 62.254 62.419 -0.165 RESID 32 (Y): H 7.313 7.313 8.877 -1.564 RESID 33 (P): HA 4.220 4.220 4.244 -0.024 RESID 33 (P): CA 66.355 66.355 66.028 0.327 RESID 33 (P): CB 31.287 31.287 31.285 0.002 RESID 34 (Q): N 115.797 115.797 117.929 -2.132 RESID 34 (Q): HA 3.925 3.925 3.930 -0.005 RESID 34 (Q): CA 58.164 58.164 58.205 -0.041 RESID 34 (Q): CB 28.378 28.378 27.275 1.103 RESID 34 (Q): H 7.278 7.278 8.504 -1.226 RESID 35 (A): N 121.852 121.852 122.195 -0.343 RESID 35 (A): HA 4.072 4.072 3.954 0.118 RESID 35 (A): CA 55.597 55.597 54.551 1.046 RESID 35 (A): CB 18.545 18.545 17.521 1.024 RESID 35 (A): H 8.376 8.376 7.993 0.383 RESID 36 (M): N 116.867 116.867 116.648 0.219 RESID 36 (M): HA 3.887 3.887 4.012 -0.125 RESID 36 (M): CA 59.400 59.400 59.247 0.153 RESID 36 (M): CB 30.626 30.626 32.607 -1.981 RESID 36 (M): H 8.538 8.538 7.680 0.858 RESID 37 (K): N 122.037 122.037 118.743 3.294 RESID 37 (K): HA 3.912 3.912 4.093 -0.181 RESID 37 (K): CA 59.225 59.225 58.831 0.394 RESID 37 (K): CB 32.196 32.196 32.091 0.105 RESID 37 (K): H 7.599 7.599 7.321 0.278 RESID 38 (H): N 117.718 117.718 118.352 -0.634 RESID 38 (H): HA 4.635 4.635 4.360 0.275 RESID 38 (H): CA 58.000 58.000 58.759 -0.759 RESID 38 (H): CB 28.000 28.000 29.677 -1.677 RESID 38 (H): H 7.908 7.908 7.987 -0.079 RESID 39 (Y): N 118.987 118.987 118.347 0.640 RESID 39 (Y): HA 4.465 4.465 4.468 -0.003 RESID 39 (Y): CA 60.253 60.253 58.589 1.664 RESID 39 (Y): CB 36.791 36.791 36.917 -0.126 RESID 39 (Y): H 9.156 9.156 7.807 1.349 RESID 40 (T): N 117.147 117.147 116.383 0.764 RESID 40 (T): HA 3.872 3.872 3.877 -0.005 RESID 40 (T): CA 67.449 67.449 67.184 0.265 RESID 40 (T): CB 68.728 68.728 68.524 0.204 RESID 40 (T): H 8.476 8.476 7.699 0.777 RESID 41 (E): N 122.067 122.067 120.396 1.671 RESID 41 (E): HA 3.979 3.979 4.112 -0.133 RESID 41 (E): CA 58.745 58.745 58.897 -0.152 RESID 41 (E): CB 28.723 28.723 29.006 -0.283 RESID 41 (E): H 7.762 7.762 7.848 -0.086 RESID 42 (A): N 122.040 122.040 122.356 -0.316 RESID 42 (A): HA 3.969 3.969 4.135 -0.166 RESID 42 (A): CA 55.169 55.169 54.638 0.531 RESID 42 (A): CB 18.370 18.370 18.331 0.039 RESID 42 (A): H 8.191 8.191 7.434 0.757 RESID 43 (I): N 122.662 122.662 117.611 5.051 RESID 43 (I): HA 3.316 3.316 3.749 -0.433 RESID 43 (I): CA 64.598 64.598 63.706 0.892 RESID 43 (I): CB 38.487 38.487 37.883 0.604 RESID 43 (I): H 8.427 8.427 8.056 0.371 RESID 44 (K): N 117.349 117.349 117.512 -0.163 RESID 44 (K): HA 3.941 3.941 4.125 -0.184 RESID 44 (K): CA 58.701 58.701 57.782 0.919 RESID 44 (K): CB 31.991 31.991 32.156 -0.165 RESID 44 (K): H 7.473 7.473 7.366 0.107 RESID 45 (R): N 114.723 114.723 118.491 -3.768 RESID 45 (R): HA 4.173 4.173 4.281 -0.108 RESID 45 (R): CA 57.406 57.406 57.158 0.248 RESID 45 (R): CB 30.337 30.337 30.795 -0.458 RESID 45 (R): H 7.150 7.150 7.970 -0.820 RESID 46 (N): N 115.919 115.919 116.210 -0.291 RESID 46 (N): HA 5.073 5.073 5.155 -0.082 RESID 46 (N): CA 51.157 51.157 50.836 0.321 RESID 46 (N): CB 38.631 38.631 39.785 -1.154 RESID 46 (N): H 7.885 7.885 8.102 -0.217 RESID 47 (P): HA 4.732 4.732 4.623 0.109 RESID 47 (P): CA 64.205 64.205 64.045 0.160 RESID 47 (P): CB 31.954 31.954 32.354 -0.400 RESID 48 (K): N 118.494 118.494 118.897 -0.403 RESID 48 (K): HA 4.635 4.635 4.327 0.308 RESID 48 (K): CA 55.000 55.000 56.411 -1.411 RESID 48 (K): CB 31.427 31.427 31.939 -0.512 RESID 48 (K): H 8.154 8.154 8.290 -0.136 RESID 49 (D): N 119.387 119.387 121.898 -2.511 RESID 49 (D): HA 4.690 4.690 4.619 0.071 RESID 49 (D): CA 52.878 52.878 54.986 -2.108 RESID 49 (D): CB 40.026 40.026 40.368 -0.342 RESID 49 (D): H 7.317 7.317 7.686 -0.369 RESID 50 (A): N 128.206 128.206 129.537 -1.331 RESID 50 (A): HA 4.041 4.041 4.146 -0.105 RESID 50 (A): CA 55.564 55.564 54.936 0.628 RESID 50 (A): CB 20.090 20.090 18.569 1.521 RESID 50 (A): H 8.466 8.466 8.485 -0.019 RESID 51 (K): N 113.628 113.628 117.120 -3.492 RESID 51 (K): HA 3.877 3.877 4.237 -0.360 RESID 51 (K): CA 59.314 59.314 58.459 0.855 RESID 51 (K): CB 31.320 31.320 31.105 0.215 RESID 51 (K): H 7.985 7.985 8.498 -0.513 RESID 52 (L): N 117.207 117.207 120.339 -3.132 RESID 52 (L): HA 3.672 3.672 3.631 0.041 RESID 52 (L): CA 57.278 57.278 57.600 -0.322 RESID 52 (L): CB 42.092 42.092 40.672 1.420 RESID 52 (L): H 7.323 7.323 7.448 -0.125 RESID 53 (Y): N 116.167 116.167 116.439 -0.272 RESID 53 (Y): HA 3.878 3.878 4.222 -0.344 RESID 53 (Y): CA 61.573 61.573 60.879 0.694 RESID 53 (Y): CB 38.147 38.147 37.889 0.258 RESID 53 (Y): H 6.955 6.955 7.274 -0.319 RESID 54 (S): N 112.799 112.799 115.273 -2.474 RESID 54 (S): HA 3.976 3.976 4.248 -0.272 RESID 54 (S): CA 61.200 61.200 61.856 -0.656 RESID 54 (S): CB 62.184 62.184 62.854 -0.670 RESID 54 (S): H 7.661 7.661 8.409 -0.748 RESID 55 (N): N 119.126 119.126 120.212 -1.086 RESID 55 (N): HA 4.099 4.099 4.573 -0.474 RESID 55 (N): CA 55.241 55.241 54.736 0.505 RESID 55 (N): CB 36.277 36.277 38.326 -2.049 RESID 55 (N): H 7.729 7.729 7.665 0.064 RESID 56 (R): N 122.589 122.589 122.020 0.569 RESID 56 (R): HA 4.133 4.133 3.985 0.148 RESID 56 (R): CA 61.560 61.560 59.751 1.809 RESID 56 (R): CB 29.069 29.069 30.115 -1.046 RESID 56 (R): H 8.329 8.329 7.681 0.648 RESID 57 (A): N 122.569 122.569 120.817 1.752 RESID 57 (A): HA 4.260 4.260 4.251 0.009 RESID 57 (A): CA 56.075 56.075 54.989 1.086 RESID 57 (A): CB 19.889 19.889 18.428 1.461 RESID 57 (A): H 8.857 8.857 8.150 0.707 RESID 58 (A): N 120.015 120.015 121.314 -1.299 RESID 58 (A): HA 4.083 4.083 4.034 0.049 RESID 58 (A): CA 55.050 55.050 54.560 0.490 RESID 58 (A): CB 17.824 17.824 17.977 -0.153 RESID 58 (A): H 7.574 7.574 7.753 -0.179 RESID 59 (C): N 117.074 117.074 117.940 -0.866 RESID 59 (C): HA 4.062 4.062 4.132 -0.070 RESID 59 (C): CA 63.245 63.245 63.484 -0.239 RESID 59 (C): CB 26.827 26.827 27.950 -1.123 RESID 59 (C): H 7.523 7.523 7.610 -0.087 RESID 60 (Y): N 118.554 118.554 118.701 -0.147 RESID 60 (Y): HA 4.287 4.287 4.149 0.138 RESID 60 (Y): CA 60.904 60.904 59.288 1.616 RESID 60 (Y): CB 38.277 38.277 37.498 0.779 RESID 60 (Y): H 8.684 8.684 7.995 0.689 RESID 61 (T): N 116.951 116.951 111.660 5.291 RESID 61 (T): HA 4.264 4.264 2.860 1.404 RESID 61 (T): CA 67.645 67.645 65.643 2.002 RESID 61 (T): CB 67.784 67.784 67.935 -0.151 RESID 61 (T): H 8.572 8.572 8.002 0.570 RESID 62 (K): N 122.578 122.578 121.546 1.032 RESID 62 (K): HA 3.924 3.924 4.141 -0.217 RESID 62 (K): CA 57.206 57.206 58.066 -0.860 RESID 62 (K): CB 30.794 30.794 31.910 -1.116 RESID 62 (K): H 7.410 7.410 7.611 -0.201 RESID 63 (L): N 117.404 117.404 118.125 -0.721 RESID 63 (L): HA 4.216 4.216 4.377 -0.161 RESID 63 (L): CA 54.045 54.045 54.735 -0.690 RESID 63 (L): CB 41.643 41.643 42.351 -0.708 RESID 63 (L): H 7.397 7.397 7.496 -0.099 RESID 64 (L): N 113.668 113.668 115.434 -1.766 RESID 64 (L): HA 2.970 2.970 4.260 -1.290 RESID 64 (L): CA 54.818 54.818 56.355 -1.537 RESID 64 (L): CB 37.251 37.251 39.083 -1.831 RESID 64 (L): H 7.457 7.457 7.711 -0.254 RESID 65 (E): N 120.636 120.636 119.778 0.858 RESID 65 (E): HA 4.403 4.403 4.480 -0.077 RESID 65 (E): CA 53.230 53.230 55.088 -1.858 RESID 65 (E): CB 27.090 27.090 27.462 -0.372 RESID 65 (E): H 8.085 8.085 8.378 -0.293 RESID 66 (F): N 118.292 118.292 120.526 -2.234 RESID 66 (F): HA 4.026 4.026 4.094 -0.068 RESID 66 (F): CA 60.989 60.989 62.417 -1.428 RESID 66 (F): CB 38.283 38.283 38.777 -0.494 RESID 66 (F): H 6.812 6.812 7.643 -0.831 RESID 67 (Q): N 117.166 117.166 117.479 -0.313 RESID 67 (Q): HA 3.983 3.983 4.079 -0.096 RESID 67 (Q): CA 58.678 58.678 58.741 -0.063 RESID 67 (Q): CB 26.844 26.844 27.953 -1.109 RESID 67 (Q): H 8.589 8.589 8.631 -0.042 RESID 68 (L): N 119.871 119.871 119.589 0.282 RESID 68 (L): HA 3.766 3.766 4.009 -0.243 RESID 68 (L): CA 57.475 57.475 56.802 0.673 RESID 68 (L): CB 38.020 38.020 40.844 -2.824 RESID 68 (L): H 7.422 7.422 7.799 -0.377 RESID 69 (A): N 121.380 121.380 122.356 -0.976 RESID 69 (A): HA 4.133 4.133 4.246 -0.113 RESID 69 (A): CA 55.828 55.828 55.118 0.710 RESID 69 (A): CB 18.507 18.507 18.414 0.093 RESID 69 (A): H 7.871 7.871 7.779 0.092 RESID 70 (L): N 118.569 118.569 119.156 -0.587 RESID 70 (L): HA 3.814 3.814 3.971 -0.157 RESID 70 (L): CA 58.579 58.579 57.907 0.672 RESID 70 (L): CB 40.926 40.926 41.831 -0.905 RESID 70 (L): H 8.519 8.519 8.188 0.331 RESID 71 (K): N 119.700 119.700 118.053 1.647 RESID 71 (K): HA 3.977 3.977 3.921 0.056 RESID 71 (K): CA 59.195 59.195 59.362 -0.167 RESID 71 (K): H 7.619 7.619 7.629 -0.010 RESID 72 (D): N 121.506 121.506 120.108 1.398 RESID 72 (D): HA 4.614 4.614 4.433 0.181 RESID 72 (D): CA 57.293 57.293 57.271 0.022 RESID 72 (D): CB 39.982 39.982 40.855 -0.873 RESID 72 (D): H 7.460 7.460 8.355 -0.895 RESID 73 (C): N 118.302 118.302 118.101 0.201 RESID 73 (C): HA 3.834 3.834 4.110 -0.276 RESID 73 (C): CA 64.687 64.687 61.687 3.000 RESID 73 (C): CB 26.546 26.546 26.967 -0.421 RESID 73 (C): H 8.366 8.366 7.668 0.698 RESID 74 (E): N 117.660 117.660 119.677 -2.017 RESID 74 (E): HA 3.901 3.901 4.184 -0.283 RESID 74 (E): CA 58.213 58.213 58.590 -0.377 RESID 74 (E): CB 28.016 28.016 29.263 -1.247 RESID 74 (E): H 8.244 8.244 8.058 0.186 RESID 75 (E): N 119.807 119.807 117.399 2.408 RESID 75 (E): HA 3.893 3.893 4.221 -0.328 RESID 75 (E): CA 58.149 58.149 57.656 0.493 RESID 75 (E): CB 26.674 26.674 29.931 -3.257 RESID 75 (E): H 7.394 7.394 7.947 -0.553 RESID 76 (C): N 118.342 118.342 119.395 -1.053 RESID 76 (C): HA 3.841 3.841 3.744 0.097 RESID 76 (C): CA 64.303 64.303 61.827 2.476 RESID 76 (C): CB 26.371 26.371 26.136 0.235 RESID 76 (C): H 7.852 7.852 7.779 0.073 RESID 77 (I): N 117.728 117.728 118.721 -0.993 RESID 77 (I): HA 3.480 3.480 3.954 -0.474 RESID 77 (I): CA 64.209 64.209 63.943 0.266 RESID 77 (I): CB 38.549 38.549 38.030 0.519 RESID 77 (I): H 7.897 7.897 7.434 0.463 RESID 78 (Q): N 117.037 117.037 117.165 -0.128 RESID 78 (Q): HA 3.905 3.905 4.115 -0.210 RESID 78 (Q): CA 58.214 58.214 57.402 0.812 RESID 78 (Q): CB 28.350 28.350 28.994 -0.644 RESID 78 (Q): H 7.655 7.655 7.426 0.229 RESID 79 (L): N 118.180 118.180 119.634 -1.454 RESID 79 (L): HA 4.095 4.095 4.161 -0.066 RESID 79 (L): CA 56.515 56.515 56.628 -0.113 RESID 79 (L): CB 44.044 44.044 43.035 1.009 RESID 79 (L): H 8.021 8.021 7.420 0.601 RESID 80 (E): N 117.250 117.250 116.380 0.870 RESID 80 (E): HA 4.836 4.836 4.765 0.071 RESID 80 (E): CA 53.542 53.542 53.136 0.406 RESID 80 (E): CB 30.779 30.779 31.103 -0.324 RESID 80 (E): H 8.403 8.403 7.842 0.561 RESID 81 (P): HA 4.866 4.866 4.823 0.043 RESID 81 (P): CA 64.745 64.745 63.692 1.053 RESID 81 (P): CB 31.752 31.752 32.225 -0.473 RESID 82 (T): N 107.443 107.443 110.312 -2.869 RESID 82 (T): HA 4.607 4.607 4.545 0.062 RESID 82 (T): CA 61.139 61.139 61.234 -0.095 RESID 82 (T): CB 68.785 68.785 69.379 -0.594 RESID 82 (T): H 8.129 8.129 7.656 0.473 RESID 83 (F): N 123.490 123.490 120.777 2.713 RESID 83 (F): HA 5.130 5.130 4.711 0.419 RESID 83 (F): CA 55.712 55.712 55.817 -0.105 RESID 83 (F): CB 38.263 38.263 38.136 0.127 RESID 83 (F): H 8.022 8.022 7.804 0.218 RESID 84 (I): N 131.837 131.837 125.101 6.736 RESID 84 (I): HA 3.950 3.950 3.826 0.124 RESID 84 (I): CA 64.230 64.230 64.248 -0.018 RESID 84 (I): CB 37.969 37.969 37.989 -0.020 RESID 84 (I): H 8.955 8.955 7.869 1.086 RESID 85 (K): N 115.465 115.465 118.577 -3.112 RESID 85 (K): HA 4.458 4.458 4.122 0.336 RESID 85 (K): CA 56.336 56.336 58.491 -2.155 RESID 85 (K): CB 31.481 31.481 31.370 0.111 RESID 85 (K): H 6.000 6.000 8.597 -2.597 RESID 86 (G): N 103.958 103.958 105.127 -1.169 RESID 86 (G): CA 48.161 48.161 45.739 2.422 RESID 86 (G): H 6.966 6.966 7.402 -0.436 RESID 87 (Y): N 115.851 115.851 122.229 -6.378 RESID 87 (Y): HA 3.940 3.940 4.226 -0.286 RESID 87 (Y): CA 60.197 60.197 60.776 -0.579 RESID 87 (Y): CB 38.233 38.233 37.836 0.397 RESID 87 (Y): H 6.814 6.814 7.215 -0.401 RESID 88 (T): N 109.840 109.840 114.332 -4.492 RESID 88 (T): HA 4.328 4.328 3.990 0.338 RESID 88 (T): CA 66.353 66.353 67.100 -0.747 RESID 88 (T): CB 66.371 66.371 68.555 -2.184 RESID 88 (T): H 8.318 8.318 7.822 0.496 RESID 89 (R): N 121.855 121.855 120.575 1.280 RESID 89 (R): HA 4.077 4.077 4.292 -0.215 RESID 89 (R): CA 59.029 59.029 58.030 0.999 RESID 89 (R): CB 29.273 29.273 29.517 -0.244 RESID 89 (R): H 8.320 8.320 8.261 0.059 RESID 90 (K): N 124.436 124.436 120.807 3.629 RESID 90 (K): HA 3.929 3.929 4.107 -0.178 RESID 90 (K): CA 59.862 59.862 58.922 0.939 RESID 90 (K): H 7.379 7.379 8.152 -0.773 RESID 91 (A): N 121.179 121.179 121.032 0.147 RESID 91 (A): HA 3.492 3.492 4.100 -0.608 RESID 91 (A): CA 55.053 55.053 55.451 -0.398 RESID 91 (A): CB 15.445 15.445 18.402 -2.957 RESID 91 (A): H 8.460 8.460 8.130 0.330 RESID 92 (A): N 118.165 118.165 120.480 -2.315 RESID 92 (A): HA 4.124 4.124 4.243 -0.119 RESID 92 (A): CA 54.867 54.867 54.244 0.623 RESID 92 (A): CB 18.020 18.020 18.695 -0.675 RESID 92 (A): H 7.871 7.871 7.699 0.172 RESID 93 (A): N 123.065 123.065 122.211 0.854 RESID 93 (A): HA 3.990 3.990 4.400 -0.410 RESID 93 (A): CA 55.337 55.337 54.751 0.586 RESID 93 (A): CB 16.621 16.621 18.626 -2.005 RESID 93 (A): H 7.649 7.649 7.952 -0.303 RESID 94 (L): N 117.762 117.762 119.899 -2.137 RESID 94 (L): HA 4.116 4.116 3.915 0.201 RESID 94 (L): CA 57.650 57.650 57.441 0.209 RESID 94 (L): CB 41.802 41.802 41.527 0.275 RESID 94 (L): H 7.847 7.847 8.383 -0.535 RESID 95 (E): N 121.139 121.139 119.585 1.554 RESID 95 (E): HA 3.355 3.355 3.964 -0.609 RESID 95 (E): CA 59.128 59.128 59.572 -0.444 RESID 95 (E): CB 29.393 29.393 29.637 -0.244 RESID 95 (E): H 8.971 8.971 8.404 0.567 RESID 96 (A): N 124.630 124.630 119.225 5.405 RESID 96 (A): HA 3.951 3.951 4.145 -0.194 RESID 96 (A): CA 54.572 54.572 53.429 1.143 RESID 96 (A): CB 17.359 17.359 18.474 -1.115 RESID 96 (A): H 7.890 7.890 7.698 0.192 RESID 97 (M): N 115.484 115.484 116.713 -1.229 RESID 97 (M): HA 3.714 3.714 4.476 -0.762 RESID 97 (M): CA 56.071 56.071 53.697 2.374 RESID 97 (M): CB 33.654 33.654 32.529 1.125 RESID 97 (M): H 7.155 7.155 7.410 -0.255 RESID 98 (K): N 112.882 112.882 115.030 -2.148 RESID 98 (K): HA 2.730 2.730 3.152 -0.422 RESID 98 (K): CA 56.752 56.752 57.415 -0.663 RESID 98 (K): CB 28.120 28.120 29.200 -1.080 RESID 98 (K): H 7.597 7.597 7.513 0.084 RESID 99 (D): N 120.642 120.642 120.242 0.400 RESID 99 (D): HA 4.837 4.837 4.759 0.078 RESID 99 (D): CA 50.762 50.762 53.065 -2.303 RESID 99 (D): CB 37.679 37.679 39.190 -1.511 RESID 99 (D): H 7.888 7.888 8.021 -0.133 RESID 100 (Y): N 117.948 117.948 118.971 -1.023 RESID 100 (Y): HA 3.945 3.945 4.077 -0.132 RESID 100 (Y): CA 61.934 61.934 61.512 0.422 RESID 100 (Y): CB 37.639 37.639 36.973 0.666 RESID 100 (Y): H 6.984 6.984 6.920 0.064 RESID 101 (T): N 113.752 113.752 108.836 4.916 RESID 101 (T): HA 4.008 4.008 4.107 -0.099 RESID 101 (T): CA 65.857 65.857 64.998 0.859 RESID 101 (T): CB 67.689 67.689 68.326 -0.637 RESID 101 (T): H 8.543 8.543 8.230 0.313 RESID 102 (K): N 120.641 120.641 121.409 -0.768 RESID 102 (K): HA 4.142 4.142 4.728 -0.586 RESID 102 (K): CA 59.086 59.086 57.125 1.961 RESID 102 (K): CB 32.179 32.179 31.728 0.451 RESID 102 (K): H 7.348 7.348 7.756 -0.408 RESID 103 (A): N 120.302 120.302 123.424 -3.122 RESID 103 (A): HA 3.665 3.665 4.184 -0.519 RESID 103 (A): CA 55.656 55.656 55.329 0.327 RESID 103 (A): CB 18.889 18.889 18.414 0.475 RESID 103 (A): H 8.344 8.344 8.299 0.045 RESID 104 (M): N 116.430 116.430 114.925 1.505 RESID 104 (M): HA 3.939 3.939 4.265 -0.326 RESID 104 (M): CA 61.020 61.020 59.008 2.012 RESID 104 (M): CB 33.904 33.904 32.341 1.563 RESID 104 (M): H 8.375 8.375 8.209 0.166 RESID 105 (D): N 117.449 117.449 120.962 -3.513 RESID 105 (D): HA 4.510 4.510 4.442 0.068 RESID 105 (D): CA 57.113 57.113 57.870 -0.757 RESID 105 (D): CB 40.209 40.209 40.505 -0.296 RESID 105 (D): H 7.319 7.319 7.946 -0.627 RESID 106 (V): N 121.168 121.168 119.701 1.467 RESID 106 (V): HA 3.750 3.750 3.705 0.045 RESID 106 (V): CA 65.980 65.980 65.220 0.760 RESID 106 (V): CB 30.761 30.761 31.389 -0.628 RESID 106 (V): H 7.825 7.825 7.606 0.219 RESID 107 (Y): N 120.714 120.714 121.281 -0.567 RESID 107 (Y): HA 4.271 4.271 3.969 0.302 RESID 107 (Y): CA 62.453 62.453 61.764 0.689 RESID 107 (Y): CB 38.154 38.154 37.925 0.229 RESID 107 (Y): H 9.215 9.215 8.455 0.760 RESID 108 (Q): N 117.293 117.293 118.458 -1.165 RESID 108 (Q): HA 3.833 3.833 3.259 0.574 RESID 108 (Q): CA 58.702 58.702 58.515 0.187 RESID 108 (Q): CB 28.245 28.245 28.248 -0.003 RESID 108 (Q): H 8.605 8.605 7.682 0.923 RESID 109 (K): N 120.342 120.342 118.251 2.091 RESID 109 (K): HA 4.002 4.002 3.889 0.113 RESID 109 (K): CA 58.537 58.537 57.926 0.611 RESID 109 (K): CB 31.022 31.022 31.655 -0.633 RESID 109 (K): H 7.571 7.571 7.769 -0.198 RESID 110 (A): N 119.851 119.851 122.307 -2.456 RESID 110 (A): HA 3.779 3.779 3.861 -0.082 RESID 110 (A): CA 55.052 55.052 54.774 0.278 RESID 110 (A): CB 17.688 17.688 18.342 -0.654 RESID 110 (A): H 7.693 7.693 7.604 0.089 RESID 111 (L): N 117.859 117.859 117.850 0.009 RESID 111 (L): HA 4.077 4.077 4.007 0.070 RESID 111 (L): CA 56.211 56.211 56.949 -0.738 RESID 111 (L): CB 41.809 41.809 41.670 0.139 RESID 111 (L): H 7.811 7.811 7.731 0.080 RESID 112 (D): N 118.421 118.421 117.016 1.405 RESID 112 (D): HA 4.251 4.251 4.378 -0.127 RESID 112 (D): CA 55.762 55.762 55.853 -0.091 RESID 112 (D): CB 39.195 39.195 41.255 -2.060 RESID 112 (D): H 8.099 8.099 7.656 0.443 RESID 113 (L): N 120.299 120.299 119.116 1.183 RESID 113 (L): HA 4.157 4.157 4.178 -0.021 RESID 113 (L): CA 56.534 56.534 56.305 0.229 RESID 113 (L): CB 42.479 42.479 42.676 -0.197 RESID 113 (L): H 7.319 7.319 7.181 0.138 RESID 114 (D): N 118.196 118.196 114.966 3.230 RESID 114 (D): HA 4.638 4.638 4.747 -0.109 RESID 114 (D): CA 53.188 53.188 53.840 -0.652 RESID 114 (D): CB 41.267 41.267 43.240 -1.973 RESID 114 (D): H 8.190 8.190 7.780 0.410 RESID 115 (S): N 121.421 121.421 119.860 1.561 RESID 115 (S): HA 4.272 4.272 4.127 0.145 RESID 115 (S): CA 60.133 60.133 61.122 -0.989 RESID 115 (S): CB 62.791 62.791 63.426 -0.635 RESID 115 (S): H 8.775 8.775 8.688 0.087 RESID 116 (S): N 116.860 116.860 117.318 -0.458 RESID 116 (S): HA 4.481 4.481 4.266 0.215 RESID 116 (S): CA 57.961 57.961 60.874 -2.913 RESID 116 (S): CB 63.960 63.960 62.895 1.065 RESID 116 (S): H 8.404 8.404 8.165 0.239 RESID 117 (C): N 121.814 121.814 117.124 4.690 RESID 117 (C): HA 4.311 4.311 4.510 -0.199 RESID 117 (C): CA 58.972 58.972 58.245 0.727 RESID 117 (C): CB 25.866 25.866 26.985 -1.119 RESID 117 (C): H 7.401 7.401 7.889 -0.488 RESID 118 (K): N 105.939 105.939 121.850 -15.911 RESID 118 (K): HA 3.972 3.972 3.929 0.043 RESID 118 (K): CA 58.867 58.867 59.025 -0.158 RESID 118 (K): CB 32.356 32.356 31.367 0.988 RESID 118 (K): H 8.647 8.647 8.224 0.423 RESID 119 (E): N 117.724 117.724 118.323 -0.599 RESID 119 (E): HA 4.131 4.131 4.101 0.030 RESID 119 (E): CA 59.000 59.000 58.919 0.082 RESID 119 (E): CB 29.472 29.472 28.852 0.620 RESID 119 (E): H 8.998 8.998 8.380 0.618 RESID 120 (A): N 120.855 120.855 121.904 -1.049 RESID 120 (A): HA 4.368 4.368 4.182 0.186 RESID 120 (A): CA 53.306 53.306 54.774 -1.468 RESID 120 (A): CB 18.113 18.113 18.535 -0.422 RESID 120 (A): H 7.494 7.494 8.346 -0.852 RESID 121 (A): N 123.265 123.265 121.189 2.076 RESID 121 (A): HA 3.995 3.995 4.257 -0.262 RESID 121 (A): CA 54.792 54.792 54.895 -0.103 RESID 121 (A): CB 17.804 17.804 18.501 -0.697 RESID 121 (A): H 7.914 7.914 7.474 0.440 RESID 122 (D): N 118.732 118.732 118.339 0.393 RESID 122 (D): HA 4.271 4.271 4.403 -0.132 RESID 122 (D): CA 56.242 56.242 57.291 -1.049 RESID 122 (D): CB 39.115 39.115 40.918 -1.803 RESID 122 (D): H 8.964 8.964 8.069 0.895 RESID 123 (G): N 108.568 108.568 106.780 1.788 RESID 123 (G): CA 46.614 46.614 46.412 0.202 RESID 123 (G): H 7.572 7.572 7.784 -0.212 RESID 124 (Y): N 122.944 122.944 123.704 -0.760 RESID 124 (Y): HA 3.614 3.614 3.854 -0.240 RESID 124 (Y): CA 63.184 63.184 60.531 2.654 RESID 124 (Y): CB 37.897 37.897 37.684 0.213 RESID 124 (Y): H 8.162 8.162 7.930 0.232 RESID 125 (Q): N 115.988 115.988 116.416 -0.428 RESID 125 (Q): HA 3.875 3.875 3.590 0.285 RESID 125 (Q): CA 58.620 58.620 59.136 -0.516 RESID 125 (Q): CB 28.137 28.137 27.909 0.228 RESID 125 (Q): H 7.510 7.510 7.935 -0.425 RESID 126 (R): N 118.626 118.626 117.420 1.206 RESID 126 (R): HA 3.933 3.933 4.191 -0.258 RESID 126 (R): CA 59.817 59.817 57.764 2.053 RESID 126 (R): CB 31.092 31.092 29.261 1.831 RESID 126 (R): H 8.139 8.139 7.966 0.173 RESID 127 (C): N 116.985 116.985 117.929 -0.944 RESID 127 (C): HA 3.889 3.889 4.549 -0.660 RESID 127 (C): CA 63.963 63.963 60.096 3.867 RESID 127 (C): CB 27.766 27.766 28.248 -0.482 RESID 127 (C): H 8.097 8.097 7.651 0.446 RESID 128 (M): N 120.493 120.493 118.631 1.862 RESID 128 (M): HA 3.989 3.989 3.943 0.046 RESID 128 (M): CA 58.420 58.420 58.517 -0.097 RESID 128 (M): CB 31.539 31.539 31.820 -0.281 RESID 128 (M): H 8.163 8.163 7.989 0.174 RESID 129 (M): N 115.583 115.583 116.759 -1.176 RESID 129 (M): HA 4.211 4.211 4.252 -0.041 RESID 129 (M): CA 56.677 56.677 57.768 -1.091 RESID 129 (M): CB 31.951 31.951 31.790 0.161 RESID 129 (M): H 7.723 7.723 7.554 0.169 RESID 130 (A): N 121.061 121.061 121.707 -0.646 RESID 130 (A): HA 3.908 3.908 4.046 -0.138 RESID 130 (A): CA 53.080 53.080 53.836 -0.756 RESID 130 (A): CB 16.504 16.504 17.946 -1.442 RESID 130 (A): H 7.458 7.458 7.324 0.134 RESID 131 (Q): N 114.560 114.560 114.513 0.047 RESID 131 (Q): HA 4.006 4.006 4.183 -0.177 RESID 131 (Q): CA 56.803 56.803 56.995 -0.192 RESID 131 (Q): CB 29.105 29.105 29.280 -0.175 RESID 131 (Q): H 7.214 7.214 7.101 0.113 RESID 132 (Y): N 117.856 117.856 119.842 -1.986 RESID 132 (Y): HA 4.642 4.642 4.656 -0.014 RESID 132 (Y): CA 57.558 57.558 55.915 1.643 RESID 132 (Y): CB 38.312 38.312 37.279 1.033 RESID 132 (Y): H 7.545 7.545 7.420 0.125 N HA C CA CB H RESID 3 (H): -1.077 -0.040 ----- ----- -2.052 0.403 RESID 4 (H): -3.993 -0.084 ----- -0.499 -3.338 0.342 RESID 5 (H): -1.446 -0.058 ----- -0.832 -1.210 -0.142 RESID 6 (H): 2.967 0.583 ----- -3.252 0.482 0.218 RESID 7 (H): 3.785 0.296 ----- -1.241 -0.183 0.525 RESID 8 (H): -0.745 0.221 ----- -2.488 0.256 0.117 RESID 9 (S): -3.015 -0.119 ----- 0.846 -2.326 0.689 RESID 10 (H): 3.361 0.144 ----- ----- ----- 0.345 RESID 11 (M): 5.569 0.305 ----- -3.115 0.288 0.029 RESID 12 (N): 4.595 -0.057 ----- 0.508 -0.238 0.523 RESID 13 (P): ----- 0.149 ----- -1.032 -0.626 ----- RESID 14 (D): 3.833 -0.191 ----- 0.586 -1.350 0.441 RESID 15 (L): -2.782 -0.006 ----- -0.619 -0.482 -0.516 RESID 16 (A): 0.738 0.065 ----- -1.312 -0.705 0.003 RESID 17 (L): 4.077 -0.276 ----- -1.158 -0.772 0.126 RESID 18 (M): 0.763 -0.029 ----- 0.257 0.213 0.747 RESID 19 (V): -0.581 0.193 ----- -1.920 -0.086 -0.332 RESID 20 (K): 4.323 -0.218 ----- -1.226 0.158 0.317 RESID 21 (N): -0.656 0.117 ----- -1.744 -0.565 0.617 RESID 22 (K): 2.263 -0.313 ----- -0.481 -0.262 0.571 RESID 23 (G): -0.083 ----- ----- 0.974 ----- 0.162 RESID 24 (N): 0.440 -0.228 ----- -0.704 -1.667 0.385 RESID 25 (E): 0.291 -0.027 ----- -0.179 -0.106 0.518 RESID 26 (C): -1.624 0.164 ----- 0.101 0.436 0.116 RESID 27 (F): 3.894 0.267 ----- 0.178 2.267 1.716 RESID 28 (Q): 0.315 -0.152 ----- 0.087 0.042 0.665 RESID 29 (K): -1.028 -0.052 ----- 0.539 0.622 0.162 RESID 30 (G): -1.301 ----- ----- -1.125 ----- -0.170 RESID 31 (D): 1.878 -0.287 ----- -1.412 -2.655 -0.065 RESID 32 (Y): -0.451 -0.428 ----- -0.165 ----- -1.564 RESID 33 (P): ----- -0.024 ----- 0.327 0.002 ----- RESID 34 (Q): -2.132 -0.005 ----- -0.041 1.103 -1.226 RESID 35 (A): -0.343 0.118 ----- 1.046 1.024 0.383 RESID 36 (M): 0.219 -0.125 ----- 0.153 -1.981 0.858 RESID 37 (K): 3.294 -0.181 ----- 0.394 0.105 0.278 RESID 38 (H): -0.634 0.275 ----- -0.759 -1.677 -0.079 RESID 39 (Y): 0.640 -0.003 ----- 1.664 -0.126 1.349 RESID 40 (T): 0.764 -0.005 ----- 0.265 0.204 0.777 RESID 41 (E): 1.671 -0.133 ----- -0.152 -0.283 -0.086 RESID 42 (A): -0.316 -0.166 ----- 0.531 0.039 0.757 RESID 43 (I): 5.051 -0.433 ----- 0.892 0.604 0.371 RESID 44 (K): -0.163 -0.184 ----- 0.919 -0.165 0.107 RESID 45 (R): -3.768 -0.108 ----- 0.248 -0.458 -0.820 RESID 46 (N): -0.291 -0.082 ----- 0.321 -1.154 -0.217 RESID 47 (P): ----- 0.109 ----- 0.160 -0.400 ----- RESID 48 (K): -0.403 0.308 ----- -1.411 -0.512 -0.136 RESID 49 (D): -2.511 0.071 ----- -2.108 -0.342 -0.369 RESID 50 (A): -1.331 -0.105 ----- 0.628 1.521 -0.019 RESID 51 (K): -3.492 -0.360 ----- 0.855 0.215 -0.513 RESID 52 (L): -3.132 0.041 ----- -0.322 1.420 -0.125 RESID 53 (Y): -0.272 -0.344 ----- 0.694 0.258 -0.319 RESID 54 (S): -2.474 -0.272 ----- -0.656 -0.670 -0.748 RESID 55 (N): -1.086 -0.474 ----- 0.505 -2.049 0.064 RESID 56 (R): 0.569 0.148 ----- 1.809 -1.046 0.648 RESID 57 (A): 1.752 0.009 ----- 1.086 1.461 0.707 RESID 58 (A): -1.299 0.049 ----- 0.490 -0.153 -0.179 RESID 59 (C): -0.866 -0.070 ----- -0.239 -1.123 -0.087 RESID 60 (Y): -0.147 0.138 ----- 1.616 0.779 0.689 RESID 61 (T): 5.291 1.404 ----- 2.002 -0.151 0.570 RESID 62 (K): 1.032 -0.217 ----- -0.860 -1.116 -0.201 RESID 63 (L): -0.721 -0.161 ----- -0.690 -0.708 -0.099 RESID 64 (L): -1.766 -1.290 ----- -1.537 -1.831 -0.254 RESID 65 (E): 0.858 -0.077 ----- -1.858 -0.372 -0.293 RESID 66 (F): -2.234 -0.068 ----- -1.428 -0.494 -0.831 RESID 67 (Q): -0.313 -0.096 ----- -0.063 -1.109 -0.042 RESID 68 (L): 0.282 -0.243 ----- 0.673 -2.824 -0.377 RESID 69 (A): -0.976 -0.113 ----- 0.710 0.093 0.092 RESID 70 (L): -0.587 -0.157 ----- 0.672 -0.905 0.331 RESID 71 (K): 1.647 0.056 ----- -0.167 ----- -0.010 RESID 72 (D): 1.398 0.181 ----- 0.022 -0.873 -0.895 RESID 73 (C): 0.201 -0.276 ----- 3.000 -0.421 0.698 RESID 74 (E): -2.017 -0.283 ----- -0.377 -1.247 0.186 RESID 75 (E): 2.408 -0.328 ----- 0.493 -3.257 -0.553 RESID 76 (C): -1.053 0.097 ----- 2.476 0.235 0.073 RESID 77 (I): -0.993 -0.474 ----- 0.266 0.519 0.463 RESID 78 (Q): -0.128 -0.210 ----- 0.812 -0.644 0.229 RESID 79 (L): -1.454 -0.066 ----- -0.113 1.009 0.601 RESID 80 (E): 0.870 0.071 ----- 0.406 -0.324 0.561 RESID 81 (P): ----- 0.043 ----- 1.053 -0.473 ----- RESID 82 (T): -2.869 0.062 ----- -0.095 -0.594 0.473 RESID 83 (F): 2.713 0.419 ----- -0.105 0.127 0.218 RESID 84 (I): 6.736 0.124 ----- -0.018 -0.020 1.086 RESID 85 (K): -3.112 0.336 ----- -2.155 0.111 -2.597 RESID 86 (G): -1.169 ----- ----- 2.422 ----- -0.436 RESID 87 (Y): -6.378 -0.286 ----- -0.579 0.397 -0.401 RESID 88 (T): -4.492 0.338 ----- -0.747 -2.184 0.496 RESID 89 (R): 1.280 -0.215 ----- 0.999 -0.244 0.059 RESID 90 (K): 3.629 -0.178 ----- 0.939 ----- -0.773 RESID 91 (A): 0.147 -0.608 ----- -0.398 -2.957 0.330 RESID 92 (A): -2.315 -0.119 ----- 0.623 -0.675 0.172 RESID 93 (A): 0.854 -0.410 ----- 0.586 -2.005 -0.303 RESID 94 (L): -2.137 0.201 ----- 0.209 0.275 -0.535 RESID 95 (E): 1.554 -0.609 ----- -0.444 -0.244 0.567 RESID 96 (A): 5.405 -0.194 ----- 1.143 -1.115 0.192 RESID 97 (M): -1.229 -0.762 ----- 2.374 1.125 -0.255 RESID 98 (K): -2.148 -0.422 ----- -0.663 -1.080 0.084 RESID 99 (D): 0.400 0.078 ----- -2.303 -1.511 -0.133 RESID 100 (Y): -1.023 -0.132 ----- 0.422 0.666 0.064 RESID 101 (T): 4.916 -0.099 ----- 0.859 -0.637 0.313 RESID 102 (K): -0.768 -0.586 ----- 1.961 0.451 -0.408 RESID 103 (A): -3.122 -0.519 ----- 0.327 0.475 0.045 RESID 104 (M): 1.505 -0.326 ----- 2.012 1.563 0.166 RESID 105 (D): -3.513 0.068 ----- -0.757 -0.296 -0.627 RESID 106 (V): 1.467 0.045 ----- 0.760 -0.628 0.219 RESID 107 (Y): -0.567 0.302 ----- 0.689 0.229 0.760 RESID 108 (Q): -1.165 0.574 ----- 0.187 -0.003 0.923 RESID 109 (K): 2.091 0.113 ----- 0.611 -0.633 -0.198 RESID 110 (A): -2.456 -0.082 ----- 0.278 -0.654 0.089 RESID 111 (L): 0.009 0.070 ----- -0.738 0.139 0.080 RESID 112 (D): 1.405 -0.127 ----- -0.091 -2.060 0.443 RESID 113 (L): 1.183 -0.021 ----- 0.229 -0.197 0.138 RESID 114 (D): 3.230 -0.109 ----- -0.652 -1.973 0.410 RESID 115 (S): 1.561 0.145 ----- -0.989 -0.635 0.087 RESID 116 (S): -0.458 0.215 ----- -2.913 1.065 0.239 RESID 117 (C): 4.690 -0.199 ----- 0.727 -1.119 -0.488 RESID 118 (K): -15.911 0.043 ----- -0.158 0.988 0.423 RESID 119 (E): -0.599 0.030 ----- 0.082 0.620 0.618 RESID 120 (A): -1.049 0.186 ----- -1.468 -0.422 -0.852 RESID 121 (A): 2.076 -0.262 ----- -0.103 -0.697 0.440 RESID 122 (D): 0.393 -0.132 ----- -1.049 -1.803 0.895 RESID 123 (G): 1.788 ----- ----- 0.202 ----- -0.212 RESID 124 (Y): -0.760 -0.240 ----- 2.654 0.213 0.232 RESID 125 (Q): -0.428 0.285 ----- -0.516 0.228 -0.425 RESID 126 (R): 1.206 -0.258 ----- 2.053 1.831 0.173 RESID 127 (C): -0.944 -0.660 ----- 3.867 -0.482 0.446 RESID 128 (M): 1.862 0.046 ----- -0.097 -0.281 0.174 RESID 129 (M): -1.176 -0.041 ----- -1.091 0.161 0.169 RESID 130 (A): -0.646 -0.138 ----- -0.756 -1.442 0.134 RESID 131 (Q): 0.047 -0.177 ----- -0.192 -0.175 0.113 RESID 132 (Y): -1.986 -0.014 ----- 1.643 1.033 0.125 DATA CS_STAT_INFO N RMS: 2.723 ppm Count: 127 Average Difference: -0.047 +/- 2.734 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 136 Average Difference: 0.092 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 129 Average Difference: -0.028 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 122 Average Difference: 0.387 +/- 1.050 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 127 Average Difference: -0.096 +/- 0.547 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 110.074 -0.088 RESID 2 (G): CA 44.810 44.810 44.691 0.119 RESID 2 (G): H 8.520 8.520 8.100 0.420 RESID 3 (H): N 117.442 117.442 118.864 -1.422 RESID 3 (H): HA 4.620 4.620 4.588 0.032 RESID 3 (H): CB 28.428 28.428 30.285 -1.857 RESID 3 (H): H 8.406 8.406 8.013 0.393 RESID 4 (H): N 118.932 118.932 127.582 -8.650 RESID 4 (H): HA 4.628 4.628 4.498 0.130 RESID 4 (H): CA 54.907 54.907 56.389 -1.482 RESID 4 (H): CB 28.198 28.198 28.929 -0.731 RESID 4 (H): H 8.552 8.552 9.083 -0.531 RESID 5 (H): N 119.580 119.580 123.566 -3.986 RESID 5 (H): HA 4.648 4.648 4.861 -0.213 RESID 5 (H): CA 55.133 55.133 55.857 -0.724 RESID 5 (H): CB 28.761 28.761 31.296 -2.535 RESID 5 (H): H 8.615 8.615 7.846 0.769 RESID 6 (H): N 121.369 121.369 120.926 0.443 RESID 6 (H): HA 4.648 4.648 4.400 0.248 RESID 6 (H): CA 54.949 54.949 56.293 -1.344 RESID 6 (H): CB 29.100 29.100 28.195 0.905 RESID 6 (H): H 8.732 8.732 8.340 0.392 RESID 7 (H): N 120.276 120.276 124.141 -3.865 RESID 7 (H): HA 4.642 4.642 4.513 0.129 RESID 7 (H): CA 55.147 55.147 57.357 -2.210 RESID 7 (H): CB 28.825 28.825 31.240 -2.415 RESID 7 (H): H 8.708 8.708 8.359 0.349 RESID 8 (H): N 120.007 120.007 115.778 4.229 RESID 8 (H): HA 4.696 4.696 4.661 0.035 RESID 8 (H): CA 54.861 54.861 55.256 -0.395 RESID 8 (H): CB 28.696 28.696 31.666 -2.970 RESID 8 (H): H 8.708 8.708 7.804 0.904 RESID 9 (S): N 117.977 117.977 114.856 3.121 RESID 9 (S): HA 4.404 4.404 4.316 0.088 RESID 9 (S): CA 57.718 57.718 57.571 0.147 RESID 9 (S): CB 63.246 63.246 64.624 -1.378 RESID 9 (S): H 8.535 8.535 8.352 0.183 RESID 10 (H): N 120.441 120.441 119.789 0.652 RESID 10 (H): HA 4.695 4.695 4.617 0.078 RESID 10 (H): H 8.744 8.744 8.377 0.367 RESID 11 (M): N 122.004 122.004 118.894 3.110 RESID 11 (M): HA 4.427 4.427 4.260 0.167 RESID 11 (M): CA 54.665 54.665 57.801 -3.136 RESID 11 (M): CB 32.913 32.913 32.764 0.149 RESID 11 (M): H 8.443 8.443 8.577 -0.134 RESID 12 (N): N 121.852 121.852 115.913 5.939 RESID 12 (N): HA 4.937 4.937 5.026 -0.088 RESID 12 (N): CA 51.380 51.380 51.421 -0.041 RESID 12 (N): CB 38.313 38.313 40.085 -1.772 RESID 12 (N): H 8.631 8.631 7.847 0.784 RESID 13 (P): HA 4.360 4.360 4.478 -0.118 RESID 13 (P): CA 63.149 63.149 64.467 -1.318 RESID 13 (P): CB 31.752 31.752 32.293 -0.541 RESID 14 (D): N 119.643 119.643 116.165 3.478 RESID 14 (D): HA 4.543 4.543 4.684 -0.141 RESID 14 (D): CA 54.028 54.028 53.462 0.566 RESID 14 (D): CB 39.762 39.762 41.518 -1.756 RESID 14 (D): H 8.344 8.344 7.725 0.619 RESID 15 (L): N 123.333 123.333 125.881 -2.548 RESID 15 (L): HA 4.149 4.149 4.079 0.070 RESID 15 (L): CA 56.443 56.443 57.601 -1.158 RESID 15 (L): CB 41.376 41.376 41.834 -0.458 RESID 15 (L): H 8.119 8.119 8.777 -0.658 RESID 16 (A): N 121.879 121.879 120.559 1.320 RESID 16 (A): HA 4.114 4.114 4.070 0.044 RESID 16 (A): CA 53.370 53.370 54.297 -0.927 RESID 16 (A): CB 18.048 18.048 18.688 -0.640 RESID 16 (A): H 8.212 8.212 8.008 0.204 RESID 17 (L): N 118.990 118.990 115.511 3.479 RESID 17 (L): HA 4.139 4.139 4.367 -0.228 RESID 17 (L): CA 56.109 56.109 57.108 -0.999 RESID 17 (L): CB 41.376 41.376 41.895 -0.519 RESID 17 (L): H 7.719 7.719 7.575 0.144 RESID 18 (M): N 118.534 118.534 117.894 0.640 RESID 18 (M): HA 4.274 4.274 4.310 -0.036 RESID 18 (M): CA 56.497 56.497 56.897 -0.400 RESID 18 (M): CB 31.787 31.787 31.441 0.346 RESID 18 (M): H 7.996 7.996 7.702 0.294 RESID 19 (V): N 119.243 119.243 119.278 -0.035 RESID 19 (V): HA 3.833 3.833 3.777 0.056 RESID 19 (V): CA 63.734 63.734 64.813 -1.079 RESID 19 (V): CB 31.656 31.656 31.690 -0.034 RESID 19 (V): H 7.915 7.915 7.627 0.288 RESID 20 (K): N 123.321 123.321 118.457 4.864 RESID 20 (K): HA 3.977 3.977 4.174 -0.197 RESID 20 (K): CA 58.343 58.343 59.246 -0.903 RESID 20 (K): CB 31.996 31.996 31.707 0.289 RESID 20 (K): H 8.139 8.139 7.658 0.481 RESID 21 (N): N 118.732 118.732 119.311 -0.579 RESID 21 (N): HA 4.578 4.578 4.493 0.085 RESID 21 (N): CA 54.240 54.240 56.089 -1.849 RESID 21 (N): CB 37.739 37.739 38.197 -0.458 RESID 21 (N): H 8.349 8.349 7.800 0.549 RESID 22 (K): N 121.941 121.941 119.255 2.686 RESID 22 (K): HA 4.024 4.024 4.617 -0.593 RESID 22 (K): CA 58.310 58.310 58.653 -0.343 RESID 22 (K): CB 31.519 31.519 32.073 -0.554 RESID 22 (K): H 8.185 8.185 7.269 0.916 RESID 23 (G): N 107.792 107.792 108.657 -0.865 RESID 23 (G): CA 47.766 47.766 47.181 0.585 RESID 23 (G): H 8.336 8.336 8.204 0.132 RESID 24 (N): N 120.049 120.049 118.596 1.453 RESID 24 (N): HA 4.584 4.584 4.375 0.209 RESID 24 (N): CA 55.201 55.201 54.806 0.395 RESID 24 (N): CB 37.570 37.570 39.050 -1.480 RESID 24 (N): H 8.337 8.337 8.058 0.279 RESID 25 (E): N 121.510 121.510 120.686 0.824 RESID 25 (E): HA 4.047 4.047 4.104 -0.057 RESID 25 (E): CA 58.976 58.976 58.815 0.161 RESID 25 (E): CB 29.103 29.103 29.480 -0.376 RESID 25 (E): H 8.366 8.366 7.537 0.829 RESID 26 (C): N 116.512 116.512 118.447 -1.935 RESID 26 (C): HA 4.102 4.102 4.008 0.094 RESID 26 (C): CA 63.004 63.004 63.322 -0.317 RESID 26 (C): CB 26.256 26.256 25.785 0.471 RESID 26 (C): H 8.092 8.092 7.975 0.117 RESID 27 (F): N 122.066 122.066 119.891 2.175 RESID 27 (F): HA 3.752 3.752 4.016 -0.264 RESID 27 (F): CA 61.480 61.480 61.594 -0.114 RESID 27 (F): CB 39.902 39.902 38.730 1.172 RESID 27 (F): H 8.756 8.756 7.853 0.903 RESID 28 (Q): N 119.430 119.430 118.707 0.723 RESID 28 (Q): HA 4.016 4.016 4.073 -0.057 RESID 28 (Q): CA 58.125 58.125 58.034 0.091 RESID 28 (Q): CB 28.210 28.210 28.149 0.061 RESID 28 (Q): H 8.574 8.574 8.114 0.461 RESID 29 (K): N 116.011 116.011 117.015 -1.004 RESID 29 (K): HA 4.244 4.244 4.238 0.006 RESID 29 (K): CA 56.098 56.098 55.829 0.269 RESID 29 (K): CB 32.536 32.536 32.364 0.173 RESID 29 (K): H 7.410 7.410 7.389 0.021 RESID 30 (G): N 107.636 107.636 107.520 0.116 RESID 30 (G): CA 44.583 44.583 45.059 -0.476 RESID 30 (G): H 7.566 7.566 7.783 -0.217 RESID 31 (D): N 120.587 120.587 122.902 -2.315 RESID 31 (D): HA 4.668 4.668 4.899 -0.231 RESID 31 (D): CA 51.041 51.041 53.020 -1.980 RESID 31 (D): CB 38.718 38.718 39.493 -0.775 RESID 31 (D): H 7.826 7.826 7.821 0.005 RESID 32 (Y): N 120.190 120.190 124.169 -3.979 RESID 32 (Y): HA 3.772 3.772 4.256 -0.484 RESID 32 (Y): CA 62.254 62.254 61.804 0.450 RESID 32 (Y): H 7.313 7.313 8.089 -0.776 RESID 33 (P): HA 4.220 4.220 4.195 0.025 RESID 33 (P): CA 66.355 66.355 66.067 0.288 RESID 33 (P): CB 31.287 31.287 31.430 -0.143 RESID 34 (Q): N 115.797 115.797 117.849 -2.052 RESID 34 (Q): HA 3.925 3.925 3.905 0.020 RESID 34 (Q): CA 58.164 58.164 58.652 -0.488 RESID 34 (Q): CB 28.378 28.378 26.860 1.518 RESID 34 (Q): H 7.278 7.278 8.370 -1.092 RESID 35 (A): N 121.852 121.852 122.973 -1.121 RESID 35 (A): HA 4.072 4.072 3.806 0.266 RESID 35 (A): CA 55.597 55.597 54.878 0.719 RESID 35 (A): CB 18.545 18.545 18.235 0.310 RESID 35 (A): H 8.376 8.376 8.020 0.356 RESID 36 (M): N 116.867 116.867 117.981 -1.114 RESID 36 (M): HA 3.887 3.887 4.310 -0.423 RESID 36 (M): CA 59.400 59.400 57.692 1.708 RESID 36 (M): CB 30.626 30.626 31.881 -1.255 RESID 36 (M): H 8.538 8.538 7.714 0.824 RESID 37 (K): N 122.037 122.037 119.466 2.571 RESID 37 (K): HA 3.912 3.912 4.079 -0.167 RESID 37 (K): CA 59.225 59.225 59.771 -0.546 RESID 37 (K): CB 32.196 32.196 32.252 -0.056 RESID 37 (K): H 7.599 7.599 7.965 -0.366 RESID 38 (H): N 117.718 117.718 117.905 -0.187 RESID 38 (H): HA 4.635 4.635 4.677 -0.042 RESID 38 (H): CA 58.000 58.000 57.644 0.356 RESID 38 (H): CB 28.000 28.000 30.071 -2.071 RESID 38 (H): H 7.908 7.908 8.077 -0.169 RESID 39 (Y): N 118.987 118.987 119.572 -0.585 RESID 39 (Y): HA 4.465 4.465 4.331 0.134 RESID 39 (Y): CA 60.253 60.253 60.005 0.248 RESID 39 (Y): CB 36.791 36.791 37.862 -1.071 RESID 39 (Y): H 9.156 9.156 8.133 1.023 RESID 40 (T): N 117.147 117.147 116.063 1.084 RESID 40 (T): HA 3.872 3.872 3.932 -0.060 RESID 40 (T): CA 67.449 67.449 66.845 0.604 RESID 40 (T): CB 68.728 68.728 68.584 0.144 RESID 40 (T): H 8.476 8.476 7.987 0.489 RESID 41 (E): N 122.067 122.067 120.285 1.782 RESID 41 (E): HA 3.979 3.979 4.079 -0.100 RESID 41 (E): CA 58.745 58.745 59.122 -0.377 RESID 41 (E): CB 28.723 28.723 28.876 -0.153 RESID 41 (E): H 7.762 7.762 8.235 -0.473 RESID 42 (A): N 122.040 122.040 122.300 -0.260 RESID 42 (A): HA 3.969 3.969 4.102 -0.133 RESID 42 (A): CA 55.169 55.169 54.570 0.599 RESID 42 (A): CB 18.370 18.370 18.433 -0.063 RESID 42 (A): H 8.191 8.191 7.290 0.901 RESID 43 (I): N 122.662 122.662 118.822 3.840 RESID 43 (I): HA 3.316 3.316 3.654 -0.338 RESID 43 (I): CA 64.598 64.598 63.688 0.910 RESID 43 (I): CB 38.487 38.487 37.596 0.891 RESID 43 (I): H 8.427 8.427 7.849 0.578 RESID 44 (K): N 117.349 117.349 117.802 -0.453 RESID 44 (K): HA 3.941 3.941 4.090 -0.149 RESID 44 (K): CA 58.701 58.701 58.321 0.380 RESID 44 (K): CB 31.991 31.991 31.856 0.135 RESID 44 (K): H 7.473 7.473 7.333 0.140 RESID 45 (R): N 114.723 114.723 117.089 -2.366 RESID 45 (R): HA 4.173 4.173 4.275 -0.102 RESID 45 (R): CA 57.406 57.406 57.340 0.066 RESID 45 (R): CB 30.337 30.337 30.965 -0.628 RESID 45 (R): H 7.150 7.150 7.560 -0.410 RESID 46 (N): N 115.919 115.919 116.812 -0.893 RESID 46 (N): HA 5.073 5.073 5.099 -0.026 RESID 46 (N): CA 51.157 51.157 50.784 0.373 RESID 46 (N): CB 38.631 38.631 39.254 -0.623 RESID 46 (N): H 7.885 7.885 8.227 -0.342 RESID 47 (P): HA 4.732 4.732 4.671 0.061 RESID 47 (P): CA 64.205 64.205 64.598 -0.393 RESID 47 (P): CB 31.954 31.954 32.264 -0.310 RESID 48 (K): N 118.494 118.494 118.165 0.329 RESID 48 (K): HA 4.635 4.635 4.255 0.380 RESID 48 (K): CA 55.000 55.000 57.581 -2.581 RESID 48 (K): CB 31.427 31.427 32.070 -0.643 RESID 48 (K): H 8.154 8.154 8.215 -0.061 RESID 49 (D): N 119.387 119.387 120.035 -0.648 RESID 49 (D): HA 4.690 4.690 4.679 0.011 RESID 49 (D): CA 52.878 52.878 53.436 -0.558 RESID 49 (D): CB 40.026 40.026 41.544 -1.518 RESID 49 (D): H 7.317 7.317 7.485 -0.168 RESID 50 (A): N 128.206 128.206 129.140 -0.934 RESID 50 (A): HA 4.041 4.041 4.217 -0.176 RESID 50 (A): CA 55.564 55.564 55.112 0.452 RESID 50 (A): CB 20.090 20.090 19.046 1.044 RESID 50 (A): H 8.466 8.466 8.248 0.218 RESID 51 (K): N 113.628 113.628 117.162 -3.534 RESID 51 (K): HA 3.877 3.877 3.977 -0.100 RESID 51 (K): CA 59.314 59.314 58.221 1.093 RESID 51 (K): CB 31.320 31.320 30.968 0.351 RESID 51 (K): H 7.985 7.985 8.096 -0.111 RESID 52 (L): N 117.207 117.207 120.200 -2.993 RESID 52 (L): HA 3.672 3.672 3.815 -0.143 RESID 52 (L): CA 57.278 57.278 57.503 -0.225 RESID 52 (L): CB 42.092 42.092 40.766 1.326 RESID 52 (L): H 7.323 7.323 7.551 -0.228 RESID 53 (Y): N 116.167 116.167 117.132 -0.965 RESID 53 (Y): HA 3.878 3.878 4.119 -0.241 RESID 53 (Y): CA 61.573 61.573 61.354 0.219 RESID 53 (Y): CB 38.147 38.147 38.053 0.094 RESID 53 (Y): H 6.955 6.955 7.704 -0.749 RESID 54 (S): N 112.799 112.799 113.752 -0.953 RESID 54 (S): HA 3.976 3.976 3.964 0.012 RESID 54 (S): CA 61.200 61.200 60.622 0.578 RESID 54 (S): CB 62.184 62.184 61.968 0.216 RESID 54 (S): H 7.661 7.661 7.745 -0.084 RESID 55 (N): N 119.126 119.126 121.058 -1.932 RESID 55 (N): HA 4.099 4.099 4.191 -0.092 RESID 55 (N): CA 55.241 55.241 55.372 -0.131 RESID 55 (N): CB 36.277 36.277 37.441 -1.164 RESID 55 (N): H 7.729 7.729 8.029 -0.300 RESID 56 (R): N 122.589 122.589 119.569 3.020 RESID 56 (R): HA 4.133 4.133 3.710 0.423 RESID 56 (R): CA 61.560 61.560 58.904 2.656 RESID 56 (R): CB 29.069 29.069 29.705 -0.636 RESID 56 (R): H 8.329 8.329 7.139 1.190 RESID 57 (A): N 122.569 122.569 121.372 1.197 RESID 57 (A): HA 4.260 4.260 4.156 0.104 RESID 57 (A): CA 56.075 56.075 54.937 1.138 RESID 57 (A): CB 19.889 19.889 18.224 1.665 RESID 57 (A): H 8.857 8.857 7.750 1.107 RESID 58 (A): N 120.015 120.015 120.252 -0.237 RESID 58 (A): HA 4.083 4.083 4.003 0.080 RESID 58 (A): CA 55.050 55.050 54.476 0.574 RESID 58 (A): CB 17.824 17.824 18.020 -0.196 RESID 58 (A): H 7.574 7.574 7.586 -0.012 RESID 59 (C): N 117.074 117.074 116.867 0.207 RESID 59 (C): HA 4.062 4.062 4.259 -0.197 RESID 59 (C): CA 63.245 63.245 63.077 0.168 RESID 59 (C): CB 26.827 26.827 26.698 0.129 RESID 59 (C): H 7.523 7.523 7.292 0.231 RESID 60 (Y): N 118.554 118.554 119.883 -1.329 RESID 60 (Y): HA 4.287 4.287 4.230 0.057 RESID 60 (Y): CA 60.904 60.904 59.611 1.293 RESID 60 (Y): CB 38.277 38.277 37.249 1.028 RESID 60 (Y): H 8.684 8.684 8.282 0.402 RESID 61 (T): N 116.951 116.951 111.734 5.217 RESID 61 (T): HA 4.264 4.264 2.755 1.509 RESID 61 (T): CA 67.645 67.645 65.558 2.086 RESID 61 (T): CB 67.784 67.784 68.007 -0.223 RESID 61 (T): H 8.572 8.572 7.829 0.743 RESID 62 (K): N 122.578 122.578 121.596 0.982 RESID 62 (K): HA 3.924 3.924 4.263 -0.339 RESID 62 (K): CA 57.206 57.206 58.185 -0.979 RESID 62 (K): CB 30.794 30.794 32.207 -1.413 RESID 62 (K): H 7.410 7.410 7.719 -0.309 RESID 63 (L): N 117.404 117.404 118.087 -0.683 RESID 63 (L): HA 4.216 4.216 4.346 -0.130 RESID 63 (L): CA 54.045 54.045 55.030 -0.985 RESID 63 (L): CB 41.643 41.643 42.361 -0.718 RESID 63 (L): H 7.397 7.397 7.733 -0.336 RESID 64 (L): N 113.668 113.668 114.818 -1.150 RESID 64 (L): HA 2.970 2.970 4.258 -1.288 RESID 64 (L): CA 54.818 54.818 56.346 -1.528 RESID 64 (L): CB 37.251 37.251 39.037 -1.786 RESID 64 (L): H 7.457 7.457 7.680 -0.223 RESID 65 (E): N 120.636 120.636 120.010 0.626 RESID 65 (E): HA 4.403 4.403 4.483 -0.080 RESID 65 (E): CA 53.230 53.230 54.976 -1.746 RESID 65 (E): CB 27.090 27.090 28.138 -1.048 RESID 65 (E): H 8.085 8.085 8.250 -0.165 RESID 66 (F): N 118.292 118.292 119.911 -1.619 RESID 66 (F): HA 4.026 4.026 4.115 -0.089 RESID 66 (F): CA 60.989 60.989 62.049 -1.060 RESID 66 (F): CB 38.283 38.283 38.693 -0.410 RESID 66 (F): H 6.812 6.812 7.765 -0.953 RESID 67 (Q): N 117.166 117.166 117.930 -0.764 RESID 67 (Q): HA 3.983 3.983 4.026 -0.043 RESID 67 (Q): CA 58.678 58.678 58.823 -0.145 RESID 67 (Q): CB 26.844 26.844 27.842 -0.998 RESID 67 (Q): H 8.589 8.589 8.596 -0.007 RESID 68 (L): N 119.871 119.871 119.228 0.643 RESID 68 (L): HA 3.766 3.766 3.892 -0.126 RESID 68 (L): CA 57.475 57.475 56.779 0.696 RESID 68 (L): CB 38.020 38.020 40.552 -2.532 RESID 68 (L): H 7.422 7.422 7.888 -0.466 RESID 69 (A): N 121.380 121.380 122.215 -0.835 RESID 69 (A): HA 4.133 4.133 4.241 -0.108 RESID 69 (A): CA 55.828 55.828 55.060 0.768 RESID 69 (A): CB 18.507 18.507 18.394 0.113 RESID 69 (A): H 7.871 7.871 7.597 0.274 RESID 70 (L): N 118.569 118.569 119.048 -0.479 RESID 70 (L): HA 3.814 3.814 3.967 -0.153 RESID 70 (L): CA 58.579 58.579 57.966 0.613 RESID 70 (L): CB 40.926 40.926 41.866 -0.940 RESID 70 (L): H 8.519 8.519 8.246 0.273 RESID 71 (K): N 119.700 119.700 117.939 1.761 RESID 71 (K): HA 3.977 3.977 3.971 0.006 RESID 71 (K): CA 59.195 59.195 59.296 -0.101 RESID 71 (K): H 7.619 7.619 7.494 0.125 RESID 72 (D): N 121.506 121.506 120.430 1.076 RESID 72 (D): HA 4.614 4.614 4.689 -0.075 RESID 72 (D): CA 57.293 57.293 56.902 0.391 RESID 72 (D): CB 39.982 39.982 40.971 -0.989 RESID 72 (D): H 7.460 7.460 8.458 -0.998 RESID 73 (C): N 118.302 118.302 117.792 0.510 RESID 73 (C): HA 3.834 3.834 4.189 -0.355 RESID 73 (C): CA 64.687 64.687 61.049 3.638 RESID 73 (C): CB 26.546 26.546 27.042 -0.496 RESID 73 (C): H 8.366 8.366 7.647 0.719 RESID 74 (E): N 117.660 117.660 120.249 -2.589 RESID 74 (E): HA 3.901 3.901 4.209 -0.308 RESID 74 (E): CA 58.213 58.213 58.924 -0.711 RESID 74 (E): CB 28.016 28.016 29.552 -1.536 RESID 74 (E): H 8.244 8.244 8.128 0.116 RESID 75 (E): N 119.807 119.807 117.743 2.064 RESID 75 (E): HA 3.893 3.893 4.273 -0.380 RESID 75 (E): CA 58.149 58.149 57.940 0.209 RESID 75 (E): CB 26.674 26.674 30.000 -3.326 RESID 75 (E): H 7.394 7.394 8.199 -0.805 RESID 76 (C): N 118.342 118.342 119.789 -1.447 RESID 76 (C): HA 3.841 3.841 3.981 -0.140 RESID 76 (C): CA 64.303 64.303 61.356 2.947 RESID 76 (C): CB 26.371 26.371 26.335 0.036 RESID 76 (C): H 7.852 7.852 8.068 -0.216 RESID 77 (I): N 117.728 117.728 121.035 -3.307 RESID 77 (I): HA 3.480 3.480 4.196 -0.716 RESID 77 (I): CA 64.209 64.209 63.707 0.502 RESID 77 (I): CB 38.549 38.549 37.626 0.923 RESID 77 (I): H 7.897 7.897 7.732 0.165 RESID 78 (Q): N 117.037 117.037 118.136 -1.099 RESID 78 (Q): HA 3.905 3.905 4.109 -0.204 RESID 78 (Q): CA 58.214 58.214 57.861 0.353 RESID 78 (Q): CB 28.350 28.350 28.959 -0.609 RESID 78 (Q): H 7.655 7.655 7.834 -0.179 RESID 79 (L): N 118.180 118.180 116.981 1.199 RESID 79 (L): HA 4.095 4.095 4.346 -0.251 RESID 79 (L): CA 56.515 56.515 55.439 1.076 RESID 79 (L): CB 44.044 44.044 43.309 0.736 RESID 79 (L): H 8.021 8.021 7.361 0.660 RESID 80 (E): N 117.250 117.250 118.336 -1.086 RESID 80 (E): HA 4.836 4.836 4.640 0.196 RESID 80 (E): CA 53.542 53.542 53.450 0.092 RESID 80 (E): CB 30.779 30.779 31.307 -0.528 RESID 80 (E): H 8.403 8.403 7.784 0.619 RESID 81 (P): HA 4.866 4.866 4.355 0.511 RESID 81 (P): CA 64.745 64.745 64.138 0.607 RESID 81 (P): CB 31.752 31.752 32.438 -0.686 RESID 82 (T): N 107.443 107.443 111.483 -4.040 RESID 82 (T): HA 4.607 4.607 4.417 0.190 RESID 82 (T): CA 61.139 61.139 60.041 1.099 RESID 82 (T): CB 68.785 68.785 69.101 -0.316 RESID 82 (T): H 8.129 8.129 7.573 0.556 RESID 83 (F): N 123.490 123.490 119.426 4.064 RESID 83 (F): HA 5.130 5.130 4.438 0.692 RESID 83 (F): CA 55.712 55.712 55.861 -0.149 RESID 83 (F): CB 38.263 38.263 38.438 -0.175 RESID 83 (F): H 8.022 8.022 6.768 1.254 RESID 84 (I): N 131.837 131.837 125.206 6.631 RESID 84 (I): HA 3.950 3.950 4.018 -0.068 RESID 84 (I): CA 64.230 64.230 64.603 -0.373 RESID 84 (I): CB 37.969 37.969 38.288 -0.320 RESID 84 (I): H 8.955 8.955 8.493 0.462 RESID 85 (K): N 115.465 115.465 119.732 -4.267 RESID 85 (K): HA 4.458 4.458 4.103 0.355 RESID 85 (K): CA 56.336 56.336 59.418 -3.082 RESID 85 (K): CB 31.481 31.481 31.238 0.243 RESID 85 (K): H 6.000 6.000 8.570 -2.570 RESID 86 (G): N 103.958 103.958 107.272 -3.314 RESID 86 (G): CA 48.161 48.161 46.876 1.285 RESID 86 (G): H 6.966 6.966 8.542 -1.576 RESID 87 (Y): N 115.851 115.851 120.877 -5.026 RESID 87 (Y): HA 3.940 3.940 4.479 -0.539 RESID 87 (Y): CA 60.197 60.197 59.142 1.055 RESID 87 (Y): CB 38.233 38.233 37.563 0.670 RESID 87 (Y): H 6.814 6.814 7.683 -0.869 RESID 88 (T): N 109.840 109.840 115.363 -5.523 RESID 88 (T): HA 4.328 4.328 4.220 0.108 RESID 88 (T): CA 66.353 66.353 66.664 -0.311 RESID 88 (T): CB 66.371 66.371 68.486 -2.115 RESID 88 (T): H 8.318 8.318 8.365 -0.047 RESID 89 (R): N 121.855 121.855 119.264 2.591 RESID 89 (R): HA 4.077 4.077 4.383 -0.306 RESID 89 (R): CA 59.029 59.029 56.768 2.261 RESID 89 (R): CB 29.273 29.273 29.506 -0.233 RESID 89 (R): H 8.320 8.320 7.629 0.691 RESID 90 (K): N 124.436 124.436 121.339 3.097 RESID 90 (K): HA 3.929 3.929 4.231 -0.302 RESID 90 (K): CA 59.862 59.862 58.599 1.263 RESID 90 (K): H 7.379 7.379 8.211 -0.832 RESID 91 (A): N 121.179 121.179 120.320 0.859 RESID 91 (A): HA 3.492 3.492 3.932 -0.440 RESID 91 (A): CA 55.053 55.053 54.791 0.263 RESID 91 (A): CB 15.445 15.445 17.593 -2.148 RESID 91 (A): H 8.460 8.460 7.822 0.638 RESID 92 (A): N 118.165 118.165 121.269 -3.104 RESID 92 (A): HA 4.124 4.124 4.312 -0.188 RESID 92 (A): CA 54.867 54.867 54.778 0.089 RESID 92 (A): CB 18.020 18.020 18.561 -0.541 RESID 92 (A): H 7.871 7.871 7.739 0.132 RESID 93 (A): N 123.065 123.065 121.728 1.337 RESID 93 (A): HA 3.990 3.990 4.372 -0.382 RESID 93 (A): CA 55.337 55.337 54.882 0.455 RESID 93 (A): CB 16.621 16.621 18.535 -1.914 RESID 93 (A): H 7.649 7.649 7.708 -0.059 RESID 94 (L): N 117.762 117.762 119.105 -1.343 RESID 94 (L): HA 4.116 4.116 3.869 0.247 RESID 94 (L): CA 57.650 57.650 57.599 0.051 RESID 94 (L): CB 41.802 41.802 41.493 0.309 RESID 94 (L): H 7.847 7.847 8.172 -0.325 RESID 95 (E): N 121.139 121.139 119.370 1.769 RESID 95 (E): HA 3.355 3.355 4.095 -0.740 RESID 95 (E): CA 59.128 59.128 59.643 -0.515 RESID 95 (E): CB 29.393 29.393 29.757 -0.364 RESID 95 (E): H 8.971 8.971 8.408 0.563 RESID 96 (A): N 124.630 124.630 119.757 4.873 RESID 96 (A): HA 3.951 3.951 4.153 -0.202 RESID 96 (A): CA 54.572 54.572 53.644 0.928 RESID 96 (A): CB 17.359 17.359 18.526 -1.167 RESID 96 (A): H 7.890 7.890 7.675 0.215 RESID 97 (M): N 115.484 115.484 116.828 -1.344 RESID 97 (M): HA 3.714 3.714 4.445 -0.731 RESID 97 (M): CA 56.071 56.071 53.842 2.229 RESID 97 (M): CB 33.654 33.654 32.335 1.319 RESID 97 (M): H 7.155 7.155 7.456 -0.301 RESID 98 (K): N 112.882 112.882 114.750 -1.868 RESID 98 (K): HA 2.730 2.730 3.283 -0.553 RESID 98 (K): CA 56.752 56.752 57.357 -0.605 RESID 98 (K): CB 28.120 28.120 29.121 -1.001 RESID 98 (K): H 7.597 7.597 7.597 -0.000 RESID 99 (D): N 120.642 120.642 120.621 0.021 RESID 99 (D): HA 4.837 4.837 4.702 0.135 RESID 99 (D): CA 50.762 50.762 53.214 -2.452 RESID 99 (D): CB 37.679 37.679 38.922 -1.243 RESID 99 (D): H 7.888 7.888 8.020 -0.132 RESID 100 (Y): N 117.948 117.948 119.379 -1.431 RESID 100 (Y): HA 3.945 3.945 4.142 -0.197 RESID 100 (Y): CA 61.934 61.934 60.985 0.949 RESID 100 (Y): CB 37.639 37.639 37.236 0.404 RESID 100 (Y): H 6.984 6.984 7.207 -0.223 RESID 101 (T): N 113.752 113.752 109.375 4.377 RESID 101 (T): HA 4.008 4.008 4.121 -0.113 RESID 101 (T): CA 65.857 65.857 65.203 0.654 RESID 101 (T): CB 67.689 67.689 68.322 -0.633 RESID 101 (T): H 8.543 8.543 8.390 0.153 RESID 102 (K): N 120.641 120.641 120.887 -0.246 RESID 102 (K): HA 4.142 4.142 4.263 -0.121 RESID 102 (K): CA 59.086 59.086 57.665 1.421 RESID 102 (K): CB 32.179 32.179 31.664 0.515 RESID 102 (K): H 7.348 7.348 7.757 -0.409 RESID 103 (A): N 120.302 120.302 123.588 -3.286 RESID 103 (A): HA 3.665 3.665 3.868 -0.203 RESID 103 (A): CA 55.656 55.656 55.299 0.357 RESID 103 (A): CB 18.889 18.889 18.553 0.336 RESID 103 (A): H 8.344 8.344 8.239 0.105 RESID 104 (M): N 116.430 116.430 115.278 1.152 RESID 104 (M): HA 3.939 3.939 4.407 -0.468 RESID 104 (M): CA 61.020 61.020 59.263 1.757 RESID 104 (M): CB 33.904 33.904 32.178 1.726 RESID 104 (M): H 8.375 8.375 8.374 0.001 RESID 105 (D): N 117.449 117.449 120.346 -2.897 RESID 105 (D): HA 4.510 4.510 4.378 0.132 RESID 105 (D): CA 57.113 57.113 57.731 -0.618 RESID 105 (D): CB 40.209 40.209 41.317 -1.108 RESID 105 (D): H 7.319 7.319 7.998 -0.679 RESID 106 (V): N 121.168 121.168 119.817 1.351 RESID 106 (V): HA 3.750 3.750 3.460 0.290 RESID 106 (V): CA 65.980 65.980 65.438 0.542 RESID 106 (V): CB 30.761 30.761 31.543 -0.782 RESID 106 (V): H 7.825 7.825 7.490 0.335 RESID 107 (Y): N 120.714 120.714 119.497 1.217 RESID 107 (Y): HA 4.271 4.271 4.158 0.113 RESID 107 (Y): CA 62.453 62.453 61.450 1.003 RESID 107 (Y): CB 38.154 38.154 37.472 0.682 RESID 107 (Y): H 9.215 9.215 8.363 0.852 RESID 108 (Q): N 117.293 117.293 118.720 -1.427 RESID 108 (Q): HA 3.833 3.833 3.904 -0.071 RESID 108 (Q): CA 58.702 58.702 58.938 -0.236 RESID 108 (Q): CB 28.245 28.245 28.285 -0.040 RESID 108 (Q): H 8.605 8.605 7.949 0.656 RESID 109 (K): N 120.342 120.342 118.612 1.730 RESID 109 (K): HA 4.002 4.002 3.970 0.032 RESID 109 (K): CA 58.537 58.537 58.489 0.049 RESID 109 (K): CB 31.022 31.022 31.753 -0.731 RESID 109 (K): H 7.571 7.571 7.730 -0.159 RESID 110 (A): N 119.851 119.851 122.392 -2.541 RESID 110 (A): HA 3.779 3.779 4.216 -0.437 RESID 110 (A): CA 55.052 55.052 55.162 -0.110 RESID 110 (A): CB 17.688 17.688 18.482 -0.794 RESID 110 (A): H 7.693 7.693 7.847 -0.154 RESID 111 (L): N 117.859 117.859 118.142 -0.283 RESID 111 (L): HA 4.077 4.077 4.032 0.045 RESID 111 (L): CA 56.211 56.211 57.340 -1.129 RESID 111 (L): CB 41.809 41.809 41.876 -0.067 RESID 111 (L): H 7.811 7.811 8.150 -0.339 RESID 112 (D): N 118.421 118.421 118.001 0.420 RESID 112 (D): HA 4.251 4.251 4.387 -0.136 RESID 112 (D): CA 55.762 55.762 56.602 -0.840 RESID 112 (D): CB 39.195 39.195 41.232 -2.037 RESID 112 (D): H 8.099 8.099 7.804 0.295 RESID 113 (L): N 120.299 120.299 119.055 1.244 RESID 113 (L): HA 4.157 4.157 4.128 0.029 RESID 113 (L): CA 56.534 56.534 56.836 -0.302 RESID 113 (L): CB 42.479 42.479 42.607 -0.128 RESID 113 (L): H 7.319 7.319 7.550 -0.231 RESID 114 (D): N 118.196 118.196 113.547 4.649 RESID 114 (D): HA 4.638 4.638 4.788 -0.150 RESID 114 (D): CA 53.188 53.188 53.658 -0.470 RESID 114 (D): CB 41.267 41.267 42.888 -1.621 RESID 114 (D): H 8.190 8.190 7.692 0.498 RESID 115 (S): N 121.421 121.421 121.230 0.191 RESID 115 (S): HA 4.272 4.272 4.218 0.054 RESID 115 (S): CA 60.133 60.133 61.597 -1.464 RESID 115 (S): CB 62.791 62.791 63.193 -0.402 RESID 115 (S): H 8.775 8.775 8.754 0.021 RESID 116 (S): N 116.860 116.860 116.952 -0.092 RESID 116 (S): HA 4.481 4.481 4.335 0.146 RESID 116 (S): CA 57.961 57.961 59.595 -1.634 RESID 116 (S): CB 63.960 63.960 62.600 1.360 RESID 116 (S): H 8.404 8.404 8.167 0.237 RESID 117 (C): N 121.814 121.814 121.319 0.495 RESID 117 (C): HA 4.311 4.311 4.497 -0.186 RESID 117 (C): CA 58.972 58.972 57.360 1.612 RESID 117 (C): CB 25.866 25.866 26.298 -0.432 RESID 117 (C): H 7.401 7.401 7.786 -0.385 RESID 118 (K): N 105.939 105.939 120.930 -14.991 RESID 118 (K): HA 3.972 3.972 3.914 0.058 RESID 118 (K): CA 58.867 58.867 58.981 -0.114 RESID 118 (K): CB 32.356 32.356 31.547 0.809 RESID 118 (K): H 8.647 8.647 8.133 0.514 RESID 119 (E): N 117.724 117.724 118.167 -0.443 RESID 119 (E): HA 4.131 4.131 4.031 0.100 RESID 119 (E): CA 59.000 59.000 59.088 -0.088 RESID 119 (E): CB 29.472 29.472 28.916 0.556 RESID 119 (E): H 8.998 8.998 8.087 0.911 RESID 120 (A): N 120.855 120.855 120.778 0.077 RESID 120 (A): HA 4.368 4.368 4.342 0.026 RESID 120 (A): CA 53.306 53.306 53.967 -0.661 RESID 120 (A): CB 18.113 18.113 18.728 -0.615 RESID 120 (A): H 7.494 7.494 8.125 -0.631 RESID 121 (A): N 123.265 123.265 122.532 0.733 RESID 121 (A): HA 3.995 3.995 4.045 -0.050 RESID 121 (A): CA 54.792 54.792 55.085 -0.293 RESID 121 (A): CB 17.804 17.804 18.418 -0.614 RESID 121 (A): H 7.914 7.914 7.601 0.313 RESID 122 (D): N 118.732 118.732 118.755 -0.023 RESID 122 (D): HA 4.271 4.271 4.252 0.019 RESID 122 (D): CA 56.242 56.242 58.652 -2.410 RESID 122 (D): CB 39.115 39.115 40.458 -1.343 RESID 122 (D): H 8.964 8.964 7.994 0.970 RESID 123 (G): N 108.568 108.568 107.246 1.322 RESID 123 (G): CA 46.614 46.614 46.595 0.019 RESID 123 (G): H 7.572 7.572 7.553 0.019 RESID 124 (Y): N 122.944 122.944 122.640 0.304 RESID 124 (Y): HA 3.614 3.614 3.591 0.023 RESID 124 (Y): CA 63.184 63.184 59.989 3.195 RESID 124 (Y): CB 37.897 37.897 37.999 -0.102 RESID 124 (Y): H 8.162 8.162 7.518 0.644 RESID 125 (Q): N 115.988 115.988 116.526 -0.538 RESID 125 (Q): HA 3.875 3.875 3.561 0.314 RESID 125 (Q): CA 58.620 58.620 58.420 0.200 RESID 125 (Q): CB 28.137 28.137 27.503 0.634 RESID 125 (Q): H 7.510 7.510 7.841 -0.331 RESID 126 (R): N 118.626 118.626 118.984 -0.358 RESID 126 (R): HA 3.933 3.933 4.018 -0.085 RESID 126 (R): CA 59.817 59.817 58.930 0.887 RESID 126 (R): CB 31.092 31.092 30.240 0.852 RESID 126 (R): H 8.139 8.139 7.483 0.656 RESID 127 (C): N 116.985 116.985 117.279 -0.294 RESID 127 (C): HA 3.889 3.889 3.914 -0.025 RESID 127 (C): CA 63.963 63.963 62.876 1.087 RESID 127 (C): CB 27.766 27.766 27.454 0.312 RESID 127 (C): H 8.097 8.097 7.678 0.419 RESID 128 (M): N 120.493 120.493 118.823 1.670 RESID 128 (M): HA 3.989 3.989 3.879 0.110 RESID 128 (M): CA 58.420 58.420 58.659 -0.239 RESID 128 (M): CB 31.539 31.539 31.773 -0.234 RESID 128 (M): H 8.163 8.163 7.871 0.292 RESID 129 (M): N 115.583 115.583 115.758 -0.175 RESID 129 (M): HA 4.211 4.211 4.300 -0.089 RESID 129 (M): CA 56.677 56.677 57.444 -0.767 RESID 129 (M): CB 31.951 31.951 32.250 -0.299 RESID 129 (M): H 7.723 7.723 7.341 0.382 RESID 130 (A): N 121.061 121.061 121.123 -0.062 RESID 130 (A): HA 3.908 3.908 3.876 0.032 RESID 130 (A): CA 53.080 53.080 54.191 -1.111 RESID 130 (A): CB 16.504 16.504 17.640 -1.136 RESID 130 (A): H 7.458 7.458 7.352 0.106 RESID 131 (Q): N 114.560 114.560 116.225 -1.665 RESID 131 (Q): HA 4.006 4.006 4.210 -0.204 RESID 131 (Q): CA 56.803 56.803 57.694 -0.891 RESID 131 (Q): CB 29.105 29.105 29.275 -0.170 RESID 131 (Q): H 7.214 7.214 7.199 0.015 RESID 132 (Y): N 117.856 117.856 117.600 0.256 RESID 132 (Y): HA 4.642 4.642 4.687 -0.045 RESID 132 (Y): CA 57.558 57.558 55.314 2.244 RESID 132 (Y): CB 38.312 38.312 36.706 1.605 RESID 132 (Y): H 7.545 7.545 7.331 0.214 N HA C CA CB H RESID 3 (H): -1.422 0.032 ----- ----- -1.857 0.393 RESID 4 (H): -8.650 0.130 ----- -1.482 -0.731 -0.531 RESID 5 (H): -3.986 -0.213 ----- -0.724 -2.535 0.769 RESID 6 (H): 0.443 0.248 ----- -1.344 0.905 0.392 RESID 7 (H): -3.865 0.129 ----- -2.210 -2.415 0.349 RESID 8 (H): 4.229 0.035 ----- -0.395 -2.970 0.904 RESID 9 (S): 3.121 0.088 ----- 0.147 -1.378 0.183 RESID 10 (H): 0.652 0.078 ----- ----- ----- 0.367 RESID 11 (M): 3.110 0.167 ----- -3.136 0.149 -0.134 RESID 12 (N): 5.939 -0.088 ----- -0.041 -1.772 0.784 RESID 13 (P): ----- -0.118 ----- -1.318 -0.541 ----- RESID 14 (D): 3.478 -0.141 ----- 0.566 -1.756 0.619 RESID 15 (L): -2.548 0.070 ----- -1.158 -0.458 -0.658 RESID 16 (A): 1.320 0.044 ----- -0.927 -0.640 0.204 RESID 17 (L): 3.479 -0.228 ----- -0.999 -0.519 0.144 RESID 18 (M): 0.640 -0.036 ----- -0.400 0.346 0.294 RESID 19 (V): -0.035 0.056 ----- -1.079 -0.034 0.288 RESID 20 (K): 4.864 -0.197 ----- -0.903 0.289 0.481 RESID 21 (N): -0.579 0.085 ----- -1.849 -0.458 0.549 RESID 22 (K): 2.686 -0.593 ----- -0.343 -0.554 0.916 RESID 23 (G): -0.865 ----- ----- 0.585 ----- 0.132 RESID 24 (N): 1.453 0.209 ----- 0.395 -1.480 0.279 RESID 25 (E): 0.824 -0.057 ----- 0.161 -0.376 0.829 RESID 26 (C): -1.935 0.094 ----- -0.317 0.471 0.117 RESID 27 (F): 2.175 -0.264 ----- -0.114 1.172 0.903 RESID 28 (Q): 0.723 -0.057 ----- 0.091 0.061 0.461 RESID 29 (K): -1.004 0.006 ----- 0.269 0.173 0.021 RESID 30 (G): 0.116 ----- ----- -0.476 ----- -0.217 RESID 31 (D): -2.315 -0.231 ----- -1.980 -0.775 0.005 RESID 32 (Y): -3.979 -0.484 ----- 0.450 ----- -0.776 RESID 33 (P): ----- 0.025 ----- 0.288 -0.143 ----- RESID 34 (Q): -2.052 0.020 ----- -0.488 1.518 -1.092 RESID 35 (A): -1.121 0.266 ----- 0.719 0.310 0.356 RESID 36 (M): -1.114 -0.423 ----- 1.708 -1.255 0.824 RESID 37 (K): 2.571 -0.167 ----- -0.546 -0.056 -0.366 RESID 38 (H): -0.187 -0.042 ----- 0.356 -2.071 -0.169 RESID 39 (Y): -0.585 0.134 ----- 0.248 -1.071 1.023 RESID 40 (T): 1.084 -0.060 ----- 0.604 0.144 0.489 RESID 41 (E): 1.782 -0.100 ----- -0.377 -0.153 -0.473 RESID 42 (A): -0.260 -0.133 ----- 0.599 -0.063 0.901 RESID 43 (I): 3.840 -0.338 ----- 0.910 0.891 0.578 RESID 44 (K): -0.453 -0.149 ----- 0.380 0.135 0.140 RESID 45 (R): -2.366 -0.102 ----- 0.066 -0.628 -0.410 RESID 46 (N): -0.893 -0.026 ----- 0.373 -0.623 -0.342 RESID 47 (P): ----- 0.061 ----- -0.393 -0.310 ----- RESID 48 (K): 0.329 0.380 ----- -2.581 -0.643 -0.061 RESID 49 (D): -0.648 0.011 ----- -0.558 -1.518 -0.168 RESID 50 (A): -0.934 -0.176 ----- 0.452 1.044 0.218 RESID 51 (K): -3.534 -0.100 ----- 1.093 0.351 -0.111 RESID 52 (L): -2.993 -0.143 ----- -0.225 1.326 -0.228 RESID 53 (Y): -0.965 -0.241 ----- 0.219 0.094 -0.749 RESID 54 (S): -0.953 0.012 ----- 0.578 0.216 -0.084 RESID 55 (N): -1.932 -0.092 ----- -0.131 -1.164 -0.300 RESID 56 (R): 3.020 0.423 ----- 2.656 -0.636 1.190 RESID 57 (A): 1.197 0.104 ----- 1.138 1.665 1.107 RESID 58 (A): -0.237 0.080 ----- 0.574 -0.196 -0.012 RESID 59 (C): 0.207 -0.197 ----- 0.168 0.129 0.231 RESID 60 (Y): -1.329 0.057 ----- 1.293 1.028 0.402 RESID 61 (T): 5.217 1.509 ----- 2.086 -0.223 0.743 RESID 62 (K): 0.982 -0.339 ----- -0.979 -1.413 -0.309 RESID 63 (L): -0.683 -0.130 ----- -0.985 -0.718 -0.336 RESID 64 (L): -1.150 -1.288 ----- -1.528 -1.786 -0.223 RESID 65 (E): 0.626 -0.080 ----- -1.746 -1.048 -0.165 RESID 66 (F): -1.619 -0.089 ----- -1.060 -0.410 -0.953 RESID 67 (Q): -0.764 -0.043 ----- -0.145 -0.998 -0.007 RESID 68 (L): 0.643 -0.126 ----- 0.696 -2.532 -0.466 RESID 69 (A): -0.835 -0.108 ----- 0.768 0.113 0.274 RESID 70 (L): -0.479 -0.153 ----- 0.613 -0.940 0.273 RESID 71 (K): 1.761 0.006 ----- -0.101 ----- 0.125 RESID 72 (D): 1.076 -0.075 ----- 0.391 -0.989 -0.998 RESID 73 (C): 0.510 -0.355 ----- 3.638 -0.496 0.719 RESID 74 (E): -2.589 -0.308 ----- -0.711 -1.536 0.116 RESID 75 (E): 2.064 -0.380 ----- 0.209 -3.326 -0.805 RESID 76 (C): -1.447 -0.140 ----- 2.947 0.036 -0.216 RESID 77 (I): -3.307 -0.716 ----- 0.502 0.923 0.165 RESID 78 (Q): -1.099 -0.204 ----- 0.353 -0.609 -0.179 RESID 79 (L): 1.199 -0.251 ----- 1.076 0.736 0.660 RESID 80 (E): -1.086 0.196 ----- 0.092 -0.528 0.619 RESID 81 (P): ----- 0.511 ----- 0.607 -0.686 ----- RESID 82 (T): -4.040 0.190 ----- 1.099 -0.316 0.556 RESID 83 (F): 4.064 0.692 ----- -0.149 -0.175 1.254 RESID 84 (I): 6.631 -0.068 ----- -0.373 -0.320 0.462 RESID 85 (K): -4.267 0.355 ----- -3.082 0.243 -2.570 RESID 86 (G): -3.314 ----- ----- 1.285 ----- -1.576 RESID 87 (Y): -5.026 -0.539 ----- 1.055 0.670 -0.869 RESID 88 (T): -5.523 0.108 ----- -0.311 -2.115 -0.047 RESID 89 (R): 2.591 -0.306 ----- 2.261 -0.233 0.691 RESID 90 (K): 3.097 -0.302 ----- 1.263 ----- -0.832 RESID 91 (A): 0.859 -0.440 ----- 0.263 -2.148 0.638 RESID 92 (A): -3.104 -0.188 ----- 0.089 -0.541 0.132 RESID 93 (A): 1.337 -0.382 ----- 0.455 -1.914 -0.059 RESID 94 (L): -1.343 0.247 ----- 0.051 0.309 -0.325 RESID 95 (E): 1.769 -0.740 ----- -0.515 -0.364 0.563 RESID 96 (A): 4.873 -0.202 ----- 0.928 -1.167 0.215 RESID 97 (M): -1.344 -0.731 ----- 2.229 1.319 -0.301 RESID 98 (K): -1.868 -0.553 ----- -0.605 -1.001 -0.000 RESID 99 (D): 0.021 0.135 ----- -2.452 -1.243 -0.132 RESID 100 (Y): -1.431 -0.197 ----- 0.949 0.404 -0.223 RESID 101 (T): 4.377 -0.113 ----- 0.654 -0.633 0.153 RESID 102 (K): -0.246 -0.121 ----- 1.421 0.515 -0.409 RESID 103 (A): -3.286 -0.203 ----- 0.357 0.336 0.105 RESID 104 (M): 1.152 -0.468 ----- 1.757 1.726 0.001 RESID 105 (D): -2.897 0.132 ----- -0.618 -1.108 -0.679 RESID 106 (V): 1.351 0.290 ----- 0.542 -0.782 0.335 RESID 107 (Y): 1.217 0.113 ----- 1.003 0.682 0.852 RESID 108 (Q): -1.427 -0.071 ----- -0.236 -0.040 0.656 RESID 109 (K): 1.730 0.032 ----- 0.049 -0.731 -0.159 RESID 110 (A): -2.541 -0.437 ----- -0.110 -0.794 -0.154 RESID 111 (L): -0.283 0.045 ----- -1.129 -0.067 -0.339 RESID 112 (D): 0.420 -0.136 ----- -0.840 -2.037 0.295 RESID 113 (L): 1.244 0.029 ----- -0.302 -0.128 -0.231 RESID 114 (D): 4.649 -0.150 ----- -0.470 -1.621 0.498 RESID 115 (S): 0.191 0.054 ----- -1.464 -0.402 0.021 RESID 116 (S): -0.092 0.146 ----- -1.634 1.360 0.237 RESID 117 (C): 0.495 -0.186 ----- 1.612 -0.432 -0.385 RESID 118 (K): -14.991 0.058 ----- -0.114 0.809 0.514 RESID 119 (E): -0.443 0.100 ----- -0.088 0.556 0.911 RESID 120 (A): 0.077 0.026 ----- -0.661 -0.615 -0.631 RESID 121 (A): 0.733 -0.050 ----- -0.293 -0.614 0.313 RESID 122 (D): -0.023 0.019 ----- -2.410 -1.343 0.970 RESID 123 (G): 1.322 ----- ----- 0.019 ----- 0.019 RESID 124 (Y): 0.304 0.023 ----- 3.195 -0.102 0.644 RESID 125 (Q): -0.538 0.314 ----- 0.200 0.634 -0.331 RESID 126 (R): -0.358 -0.085 ----- 0.887 0.852 0.656 RESID 127 (C): -0.294 -0.025 ----- 1.087 0.312 0.419 RESID 128 (M): 1.670 0.110 ----- -0.239 -0.234 0.292 RESID 129 (M): -0.175 -0.089 ----- -0.767 -0.299 0.382 RESID 130 (A): -0.062 0.032 ----- -1.111 -1.136 0.106 RESID 131 (Q): -1.665 -0.204 ----- -0.891 -0.170 0.015 RESID 132 (Y): 0.256 -0.045 ----- 2.244 1.605 0.214 DATA CS_STAT_INFO N RMS: 2.757 ppm Count: 127 Average Difference: 0.123 +/- 2.765 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 136 Average Difference: 0.076 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 129 Average Difference: -0.027 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 122 Average Difference: 0.396 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 127 Average Difference: -0.105 +/- 0.573 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 110.847 -0.861 RESID 2 (G): CA 44.810 44.810 45.069 -0.259 RESID 2 (G): H 8.520 8.520 8.584 -0.064 RESID 3 (H): N 117.442 117.442 119.671 -2.229 RESID 3 (H): HA 4.620 4.620 4.402 0.218 RESID 3 (H): CB 28.428 28.428 30.552 -2.124 RESID 3 (H): H 8.406 8.406 8.264 0.142 RESID 4 (H): N 118.932 118.932 119.434 -0.502 RESID 4 (H): HA 4.628 4.628 4.079 0.549 RESID 4 (H): CA 54.907 54.907 56.207 -1.300 RESID 4 (H): CB 28.198 28.198 28.326 -0.128 RESID 4 (H): H 8.552 8.552 8.128 0.424 RESID 5 (H): N 119.580 119.580 120.614 -1.034 RESID 5 (H): HA 4.648 4.648 4.497 0.151 RESID 5 (H): CA 55.133 55.133 55.479 -0.346 RESID 5 (H): CB 28.761 28.761 28.727 0.034 RESID 5 (H): H 8.615 8.615 8.259 0.356 RESID 6 (H): N 121.369 121.369 125.651 -4.282 RESID 6 (H): HA 4.648 4.648 4.424 0.224 RESID 6 (H): CA 54.949 54.949 56.894 -1.945 RESID 6 (H): CB 29.100 29.100 29.100 -0.000 RESID 6 (H): H 8.732 8.732 8.293 0.439 RESID 7 (H): N 120.276 120.276 125.098 -4.822 RESID 7 (H): HA 4.642 4.642 4.820 -0.178 RESID 7 (H): CA 55.147 55.147 55.745 -0.598 RESID 7 (H): CB 28.825 28.825 30.078 -1.254 RESID 7 (H): H 8.708 8.708 8.646 0.062 RESID 8 (H): N 120.007 120.007 122.023 -2.016 RESID 8 (H): HA 4.696 4.696 4.646 0.050 RESID 8 (H): CA 54.861 54.861 54.499 0.362 RESID 8 (H): CB 28.696 28.696 31.313 -2.617 RESID 8 (H): H 8.708 8.708 8.224 0.484 RESID 9 (S): N 117.977 117.977 117.876 0.101 RESID 9 (S): HA 4.404 4.404 4.397 0.007 RESID 9 (S): CA 57.718 57.718 58.656 -0.938 RESID 9 (S): CB 63.246 63.246 61.755 1.491 RESID 9 (S): H 8.535 8.535 8.643 -0.108 RESID 10 (H): N 120.441 120.441 122.571 -2.130 RESID 10 (H): HA 4.695 4.695 4.720 -0.025 RESID 10 (H): H 8.744 8.744 8.206 0.538 RESID 11 (M): N 122.004 122.004 122.628 -0.624 RESID 11 (M): HA 4.427 4.427 4.148 0.279 RESID 11 (M): CA 54.665 54.665 57.704 -3.039 RESID 11 (M): CB 32.913 32.913 32.557 0.356 RESID 11 (M): H 8.443 8.443 8.248 0.195 RESID 12 (N): N 121.852 121.852 118.479 3.373 RESID 12 (N): HA 4.937 4.937 4.860 0.077 RESID 12 (N): CA 51.380 51.380 51.642 -0.262 RESID 12 (N): CB 38.313 38.313 37.875 0.438 RESID 12 (N): H 8.631 8.631 8.287 0.344 RESID 13 (P): HA 4.360 4.360 4.455 -0.095 RESID 13 (P): CA 63.149 63.149 64.919 -1.770 RESID 13 (P): CB 31.752 31.752 32.110 -0.358 RESID 14 (D): N 119.643 119.643 114.565 5.078 RESID 14 (D): HA 4.543 4.543 4.670 -0.127 RESID 14 (D): CA 54.028 54.028 53.767 0.261 RESID 14 (D): CB 39.762 39.762 41.424 -1.662 RESID 14 (D): H 8.344 8.344 7.837 0.507 RESID 15 (L): N 123.333 123.333 126.066 -2.733 RESID 15 (L): HA 4.149 4.149 4.112 0.037 RESID 15 (L): CA 56.443 56.443 57.638 -1.195 RESID 15 (L): CB 41.376 41.376 41.832 -0.456 RESID 15 (L): H 8.119 8.119 8.752 -0.633 RESID 16 (A): N 121.879 121.879 120.784 1.095 RESID 16 (A): HA 4.114 4.114 4.093 0.021 RESID 16 (A): CA 53.370 53.370 54.318 -0.948 RESID 16 (A): CB 18.048 18.048 18.685 -0.637 RESID 16 (A): H 8.212 8.212 7.963 0.249 RESID 17 (L): N 118.990 118.990 115.329 3.661 RESID 17 (L): HA 4.139 4.139 4.406 -0.267 RESID 17 (L): CA 56.109 56.109 57.036 -0.927 RESID 17 (L): CB 41.376 41.376 42.087 -0.711 RESID 17 (L): H 7.719 7.719 7.576 0.143 RESID 18 (M): N 118.534 118.534 118.508 0.026 RESID 18 (M): HA 4.274 4.274 4.308 -0.034 RESID 18 (M): CA 56.497 56.497 57.107 -0.610 RESID 18 (M): CB 31.787 31.787 31.206 0.582 RESID 18 (M): H 7.996 7.996 7.671 0.325 RESID 19 (V): N 119.243 119.243 118.831 0.412 RESID 19 (V): HA 3.833 3.833 3.801 0.031 RESID 19 (V): CA 63.734 63.734 64.850 -1.116 RESID 19 (V): CB 31.656 31.656 31.447 0.209 RESID 19 (V): H 7.915 7.915 7.632 0.283 RESID 20 (K): N 123.321 123.321 118.724 4.597 RESID 20 (K): HA 3.977 3.977 4.152 -0.175 RESID 20 (K): CA 58.343 58.343 59.235 -0.892 RESID 20 (K): CB 31.996 31.996 31.778 0.218 RESID 20 (K): H 8.139 8.139 7.662 0.477 RESID 21 (N): N 118.732 118.732 119.990 -1.258 RESID 21 (N): HA 4.578 4.578 4.489 0.089 RESID 21 (N): CA 54.240 54.240 56.096 -1.856 RESID 21 (N): CB 37.739 37.739 38.158 -0.419 RESID 21 (N): H 8.349 8.349 7.757 0.592 RESID 22 (K): N 121.941 121.941 119.781 2.160 RESID 22 (K): HA 4.024 4.024 4.150 -0.126 RESID 22 (K): CA 58.310 58.310 58.389 -0.079 RESID 22 (K): CB 31.519 31.519 31.253 0.266 RESID 22 (K): H 8.185 8.185 7.418 0.767 RESID 23 (G): N 107.792 107.792 108.757 -0.965 RESID 23 (G): CA 47.766 47.766 46.406 1.360 RESID 23 (G): H 8.336 8.336 7.717 0.619 RESID 24 (N): N 120.049 120.049 120.349 -0.300 RESID 24 (N): HA 4.584 4.584 4.655 -0.071 RESID 24 (N): CA 55.201 55.201 55.453 -0.252 RESID 24 (N): CB 37.570 37.570 37.987 -0.417 RESID 24 (N): H 8.337 8.337 8.189 0.148 RESID 25 (E): N 121.510 121.510 121.334 0.176 RESID 25 (E): HA 4.047 4.047 4.107 -0.060 RESID 25 (E): CA 58.976 58.976 59.476 -0.500 RESID 25 (E): CB 29.103 29.103 29.824 -0.721 RESID 25 (E): H 8.366 8.366 7.781 0.585 RESID 26 (C): N 116.512 116.512 117.961 -1.449 RESID 26 (C): HA 4.102 4.102 4.161 -0.059 RESID 26 (C): CA 63.004 63.004 62.775 0.229 RESID 26 (C): CB 26.256 26.256 26.116 0.141 RESID 26 (C): H 8.092 8.092 8.053 0.038 RESID 27 (F): N 122.066 122.066 120.970 1.096 RESID 27 (F): HA 3.752 3.752 4.535 -0.783 RESID 27 (F): CA 61.480 61.480 60.881 0.599 RESID 27 (F): CB 39.902 39.902 38.880 1.022 RESID 27 (F): H 8.756 8.756 7.995 0.761 RESID 28 (Q): N 119.430 119.430 119.455 -0.025 RESID 28 (Q): HA 4.016 4.016 3.955 0.061 RESID 28 (Q): CA 58.125 58.125 57.950 0.175 RESID 28 (Q): CB 28.210 28.210 28.300 -0.090 RESID 28 (Q): H 8.574 8.574 7.868 0.706 RESID 29 (K): N 116.011 116.011 117.345 -1.334 RESID 29 (K): HA 4.244 4.244 4.269 -0.025 RESID 29 (K): CA 56.098 56.098 55.634 0.464 RESID 29 (K): CB 32.536 32.536 32.365 0.171 RESID 29 (K): H 7.410 7.410 7.479 -0.069 RESID 30 (G): N 107.636 107.636 108.384 -0.748 RESID 30 (G): CA 44.583 44.583 44.802 -0.219 RESID 30 (G): H 7.566 7.566 7.717 -0.151 RESID 31 (D): N 120.587 120.587 121.749 -1.162 RESID 31 (D): HA 4.668 4.668 5.042 -0.374 RESID 31 (D): CA 51.041 51.041 53.087 -2.046 RESID 31 (D): CB 38.718 38.718 40.520 -1.802 RESID 31 (D): H 7.826 7.826 7.739 0.087 RESID 32 (Y): N 120.190 120.190 124.962 -4.772 RESID 32 (Y): HA 3.772 3.772 4.814 -1.042 RESID 32 (Y): CA 62.254 62.254 61.727 0.527 RESID 32 (Y): H 7.313 7.313 8.601 -1.288 RESID 33 (P): HA 4.220 4.220 4.273 -0.053 RESID 33 (P): CA 66.355 66.355 65.243 1.112 RESID 33 (P): CB 31.287 31.287 31.156 0.131 RESID 34 (Q): N 115.797 115.797 117.421 -1.624 RESID 34 (Q): HA 3.925 3.925 4.053 -0.128 RESID 34 (Q): CA 58.164 58.164 58.436 -0.272 RESID 34 (Q): CB 28.378 28.378 27.222 1.156 RESID 34 (Q): H 7.278 7.278 8.864 -1.586 RESID 35 (A): N 121.852 121.852 122.416 -0.564 RESID 35 (A): HA 4.072 4.072 2.363 1.709 RESID 35 (A): CA 55.597 55.597 54.458 1.139 RESID 35 (A): CB 18.545 18.545 17.773 0.772 RESID 35 (A): H 8.376 8.376 7.484 0.892 RESID 36 (M): N 116.867 116.867 117.262 -0.395 RESID 36 (M): HA 3.887 3.887 3.940 -0.053 RESID 36 (M): CA 59.400 59.400 58.563 0.837 RESID 36 (M): CB 30.626 30.626 32.501 -1.875 RESID 36 (M): H 8.538 8.538 7.615 0.923 RESID 37 (K): N 122.037 122.037 117.571 4.466 RESID 37 (K): HA 3.912 3.912 4.029 -0.117 RESID 37 (K): CA 59.225 59.225 59.069 0.156 RESID 37 (K): CB 32.196 32.196 32.496 -0.300 RESID 37 (K): H 7.599 7.599 7.330 0.269 RESID 38 (H): N 117.718 117.718 117.235 0.483 RESID 38 (H): HA 4.635 4.635 4.600 0.035 RESID 38 (H): CA 58.000 58.000 57.722 0.278 RESID 38 (H): CB 28.000 28.000 29.590 -1.590 RESID 38 (H): H 7.908 7.908 7.872 0.036 RESID 39 (Y): N 118.987 118.987 119.984 -0.997 RESID 39 (Y): HA 4.465 4.465 4.482 -0.017 RESID 39 (Y): CA 60.253 60.253 59.269 0.984 RESID 39 (Y): CB 36.791 36.791 37.338 -0.547 RESID 39 (Y): H 9.156 9.156 7.664 1.492 RESID 40 (T): N 117.147 117.147 116.439 0.708 RESID 40 (T): HA 3.872 3.872 3.911 -0.039 RESID 40 (T): CA 67.449 67.449 66.963 0.486 RESID 40 (T): CB 68.728 68.728 68.415 0.313 RESID 40 (T): H 8.476 8.476 7.434 1.042 RESID 41 (E): N 122.067 122.067 120.153 1.914 RESID 41 (E): HA 3.979 3.979 4.081 -0.102 RESID 41 (E): CA 58.745 58.745 58.935 -0.190 RESID 41 (E): CB 28.723 28.723 28.900 -0.177 RESID 41 (E): H 7.762 7.762 7.927 -0.165 RESID 42 (A): N 122.040 122.040 121.900 0.140 RESID 42 (A): HA 3.969 3.969 4.156 -0.187 RESID 42 (A): CA 55.169 55.169 54.496 0.673 RESID 42 (A): CB 18.370 18.370 18.540 -0.170 RESID 42 (A): H 8.191 8.191 7.346 0.845 RESID 43 (I): N 122.662 122.662 118.947 3.715 RESID 43 (I): HA 3.316 3.316 3.658 -0.342 RESID 43 (I): CA 64.598 64.598 63.873 0.725 RESID 43 (I): CB 38.487 38.487 37.557 0.930 RESID 43 (I): H 8.427 8.427 7.770 0.657 RESID 44 (K): N 117.349 117.349 117.184 0.165 RESID 44 (K): HA 3.941 3.941 4.080 -0.139 RESID 44 (K): CA 58.701 58.701 57.785 0.916 RESID 44 (K): CB 31.991 31.991 32.073 -0.082 RESID 44 (K): H 7.473 7.473 7.393 0.080 RESID 45 (R): N 114.723 114.723 117.188 -2.465 RESID 45 (R): HA 4.173 4.173 4.395 -0.222 RESID 45 (R): CA 57.406 57.406 57.019 0.387 RESID 45 (R): CB 30.337 30.337 31.430 -1.093 RESID 45 (R): H 7.150 7.150 7.584 -0.434 RESID 46 (N): N 115.919 115.919 116.374 -0.455 RESID 46 (N): HA 5.073 5.073 5.168 -0.095 RESID 46 (N): CA 51.157 51.157 50.633 0.524 RESID 46 (N): CB 38.631 38.631 39.371 -0.740 RESID 46 (N): H 7.885 7.885 8.202 -0.317 RESID 47 (P): HA 4.732 4.732 4.801 -0.069 RESID 47 (P): CA 64.205 64.205 64.367 -0.162 RESID 47 (P): CB 31.954 31.954 32.093 -0.139 RESID 48 (K): N 118.494 118.494 117.863 0.631 RESID 48 (K): HA 4.635 4.635 4.378 0.257 RESID 48 (K): CA 55.000 55.000 56.308 -1.308 RESID 48 (K): CB 31.427 31.427 32.402 -0.975 RESID 48 (K): H 8.154 8.154 8.085 0.069 RESID 49 (D): N 119.387 119.387 121.317 -1.930 RESID 49 (D): HA 4.690 4.690 4.638 0.052 RESID 49 (D): CA 52.878 52.878 53.328 -0.450 RESID 49 (D): CB 40.026 40.026 41.138 -1.112 RESID 49 (D): H 7.317 7.317 7.590 -0.273 RESID 50 (A): N 128.206 128.206 130.263 -2.057 RESID 50 (A): HA 4.041 4.041 3.761 0.280 RESID 50 (A): CA 55.564 55.564 55.218 0.346 RESID 50 (A): CB 20.090 20.090 17.932 2.158 RESID 50 (A): H 8.466 8.466 8.243 0.223 RESID 51 (K): N 113.628 113.628 116.453 -2.825 RESID 51 (K): HA 3.877 3.877 3.821 0.056 RESID 51 (K): CA 59.314 59.314 58.638 0.676 RESID 51 (K): CB 31.320 31.320 31.183 0.137 RESID 51 (K): H 7.985 7.985 8.100 -0.115 RESID 52 (L): N 117.207 117.207 119.892 -2.685 RESID 52 (L): HA 3.672 3.672 3.835 -0.163 RESID 52 (L): CA 57.278 57.278 56.833 0.445 RESID 52 (L): CB 42.092 42.092 40.725 1.367 RESID 52 (L): H 7.323 7.323 7.458 -0.135 RESID 53 (Y): N 116.167 116.167 117.944 -1.777 RESID 53 (Y): HA 3.878 3.878 4.143 -0.265 RESID 53 (Y): CA 61.573 61.573 61.287 0.286 RESID 53 (Y): CB 38.147 38.147 37.742 0.405 RESID 53 (Y): H 6.955 6.955 7.471 -0.516 RESID 54 (S): N 112.799 112.799 113.926 -1.127 RESID 54 (S): HA 3.976 3.976 4.303 -0.327 RESID 54 (S): CA 61.200 61.200 60.193 1.007 RESID 54 (S): CB 62.184 62.184 62.854 -0.670 RESID 54 (S): H 7.661 7.661 8.237 -0.576 RESID 55 (N): N 119.126 119.126 120.240 -1.114 RESID 55 (N): HA 4.099 4.099 4.227 -0.128 RESID 55 (N): CA 55.241 55.241 55.406 -0.165 RESID 55 (N): CB 36.277 36.277 37.395 -1.118 RESID 55 (N): H 7.729 7.729 7.932 -0.203 RESID 56 (R): N 122.589 122.589 119.577 3.012 RESID 56 (R): HA 4.133 4.133 3.776 0.357 RESID 56 (R): CA 61.560 61.560 59.032 2.528 RESID 56 (R): CB 29.069 29.069 29.687 -0.618 RESID 56 (R): H 8.329 8.329 7.802 0.527 RESID 57 (A): N 122.569 122.569 121.680 0.889 RESID 57 (A): HA 4.260 4.260 4.151 0.109 RESID 57 (A): CA 56.075 56.075 54.990 1.085 RESID 57 (A): CB 19.889 19.889 18.311 1.578 RESID 57 (A): H 8.857 8.857 7.536 1.321 RESID 58 (A): N 120.015 120.015 120.386 -0.371 RESID 58 (A): HA 4.083 4.083 4.069 0.014 RESID 58 (A): CA 55.050 55.050 54.393 0.657 RESID 58 (A): CB 17.824 17.824 18.197 -0.373 RESID 58 (A): H 7.574 7.574 7.886 -0.312 RESID 59 (C): N 117.074 117.074 116.762 0.312 RESID 59 (C): HA 4.062 4.062 4.025 0.037 RESID 59 (C): CA 63.245 63.245 62.641 0.604 RESID 59 (C): CB 26.827 26.827 26.516 0.311 RESID 59 (C): H 7.523 7.523 7.438 0.085 RESID 60 (Y): N 118.554 118.554 119.596 -1.042 RESID 60 (Y): HA 4.287 4.287 4.113 0.174 RESID 60 (Y): CA 60.904 60.904 59.891 1.013 RESID 60 (Y): CB 38.277 38.277 36.980 1.297 RESID 60 (Y): H 8.684 8.684 8.039 0.645 RESID 61 (T): N 116.951 116.951 111.496 5.455 RESID 61 (T): HA 4.264 4.264 2.835 1.429 RESID 61 (T): CA 67.645 67.645 65.154 2.491 RESID 61 (T): CB 67.784 67.784 68.223 -0.439 RESID 61 (T): H 8.572 8.572 8.339 0.233 RESID 62 (K): N 122.578 122.578 122.534 0.044 RESID 62 (K): HA 3.924 3.924 4.246 -0.322 RESID 62 (K): CA 57.206 57.206 58.148 -0.942 RESID 62 (K): CB 30.794 30.794 32.311 -1.517 RESID 62 (K): H 7.410 7.410 7.614 -0.204 RESID 63 (L): N 117.404 117.404 118.910 -1.506 RESID 63 (L): HA 4.216 4.216 4.387 -0.171 RESID 63 (L): CA 54.045 54.045 55.010 -0.965 RESID 63 (L): CB 41.643 41.643 42.829 -1.186 RESID 63 (L): H 7.397 7.397 7.765 -0.368 RESID 64 (L): N 113.668 113.668 114.901 -1.233 RESID 64 (L): HA 2.970 2.970 4.254 -1.284 RESID 64 (L): CA 54.818 54.818 56.050 -1.232 RESID 64 (L): CB 37.251 37.251 39.270 -2.019 RESID 64 (L): H 7.457 7.457 7.666 -0.209 RESID 65 (E): N 120.636 120.636 120.207 0.429 RESID 65 (E): HA 4.403 4.403 4.467 -0.064 RESID 65 (E): CA 53.230 53.230 55.112 -1.882 RESID 65 (E): CB 27.090 27.090 27.529 -0.439 RESID 65 (E): H 8.085 8.085 8.152 -0.067 RESID 66 (F): N 118.292 118.292 120.143 -1.851 RESID 66 (F): HA 4.026 4.026 4.111 -0.085 RESID 66 (F): CA 60.989 60.989 62.374 -1.385 RESID 66 (F): CB 38.283 38.283 38.971 -0.688 RESID 66 (F): H 6.812 6.812 7.934 -1.122 RESID 67 (Q): N 117.166 117.166 117.878 -0.712 RESID 67 (Q): HA 3.983 3.983 4.048 -0.065 RESID 67 (Q): CA 58.678 58.678 58.938 -0.260 RESID 67 (Q): CB 26.844 26.844 27.979 -1.135 RESID 67 (Q): H 8.589 8.589 8.609 -0.020 RESID 68 (L): N 119.871 119.871 119.328 0.543 RESID 68 (L): HA 3.766 3.766 3.992 -0.226 RESID 68 (L): CA 57.475 57.475 56.661 0.814 RESID 68 (L): CB 38.020 38.020 40.872 -2.852 RESID 68 (L): H 7.422 7.422 7.801 -0.379 RESID 69 (A): N 121.380 121.380 122.035 -0.655 RESID 69 (A): HA 4.133 4.133 4.196 -0.063 RESID 69 (A): CA 55.828 55.828 55.019 0.809 RESID 69 (A): CB 18.507 18.507 18.391 0.116 RESID 69 (A): H 7.871 7.871 7.741 0.130 RESID 70 (L): N 118.569 118.569 119.537 -0.968 RESID 70 (L): HA 3.814 3.814 3.841 -0.027 RESID 70 (L): CA 58.579 58.579 57.984 0.595 RESID 70 (L): CB 40.926 40.926 41.708 -0.782 RESID 70 (L): H 8.519 8.519 8.256 0.263 RESID 71 (K): N 119.700 119.700 117.450 2.250 RESID 71 (K): HA 3.977 3.977 4.144 -0.167 RESID 71 (K): CA 59.195 59.195 58.873 0.322 RESID 71 (K): H 7.619 7.619 7.512 0.107 RESID 72 (D): N 121.506 121.506 121.208 0.298 RESID 72 (D): HA 4.614 4.614 4.519 0.095 RESID 72 (D): CA 57.293 57.293 57.644 -0.351 RESID 72 (D): CB 39.982 39.982 41.535 -1.554 RESID 72 (D): H 7.460 7.460 8.386 -0.926 RESID 73 (C): N 118.302 118.302 118.790 -0.488 RESID 73 (C): HA 3.834 3.834 4.218 -0.384 RESID 73 (C): CA 64.687 64.687 61.304 3.383 RESID 73 (C): CB 26.546 26.546 26.809 -0.263 RESID 73 (C): H 8.366 8.366 7.765 0.601 RESID 74 (E): N 117.660 117.660 119.386 -1.726 RESID 74 (E): HA 3.901 3.901 4.009 -0.108 RESID 74 (E): CA 58.213 58.213 59.317 -1.104 RESID 74 (E): CB 28.016 28.016 29.575 -1.559 RESID 74 (E): H 8.244 8.244 8.130 0.114 RESID 75 (E): N 119.807 119.807 117.717 2.090 RESID 75 (E): HA 3.893 3.893 4.196 -0.303 RESID 75 (E): CA 58.149 58.149 58.536 -0.387 RESID 75 (E): CB 26.674 26.674 29.886 -3.212 RESID 75 (E): H 7.394 7.394 7.934 -0.540 RESID 76 (C): N 118.342 118.342 120.034 -1.692 RESID 76 (C): HA 3.841 3.841 3.969 -0.128 RESID 76 (C): CA 64.303 64.303 62.539 1.764 RESID 76 (C): CB 26.371 26.371 26.839 -0.468 RESID 76 (C): H 7.852 7.852 8.029 -0.177 RESID 77 (I): N 117.728 117.728 118.775 -1.047 RESID 77 (I): HA 3.480 3.480 4.409 -0.929 RESID 77 (I): CA 64.209 64.209 63.262 0.947 RESID 77 (I): CB 38.549 38.549 37.846 0.703 RESID 77 (I): H 7.897 7.897 7.799 0.098 RESID 78 (Q): N 117.037 117.037 118.154 -1.117 RESID 78 (Q): HA 3.905 3.905 4.152 -0.247 RESID 78 (Q): CA 58.214 58.214 57.582 0.632 RESID 78 (Q): CB 28.350 28.350 28.904 -0.554 RESID 78 (Q): H 7.655 7.655 7.599 0.056 RESID 79 (L): N 118.180 118.180 119.815 -1.635 RESID 79 (L): HA 4.095 4.095 4.125 -0.030 RESID 79 (L): CA 56.515 56.515 56.784 -0.269 RESID 79 (L): CB 44.044 44.044 42.938 1.106 RESID 79 (L): H 8.021 8.021 7.593 0.428 RESID 80 (E): N 117.250 117.250 116.869 0.381 RESID 80 (E): HA 4.836 4.836 4.799 0.037 RESID 80 (E): CA 53.542 53.542 52.926 0.616 RESID 80 (E): CB 30.779 30.779 30.726 0.053 RESID 80 (E): H 8.403 8.403 7.885 0.518 RESID 81 (P): HA 4.866 4.866 4.681 0.185 RESID 81 (P): CA 64.745 64.745 64.537 0.208 RESID 81 (P): CB 31.752 31.752 32.486 -0.734 RESID 82 (T): N 107.443 107.443 110.705 -3.262 RESID 82 (T): HA 4.607 4.607 4.343 0.264 RESID 82 (T): CA 61.139 61.139 61.135 0.004 RESID 82 (T): CB 68.785 68.785 68.711 0.074 RESID 82 (T): H 8.129 8.129 7.787 0.342 RESID 83 (F): N 123.490 123.490 124.177 -0.687 RESID 83 (F): HA 5.130 5.130 4.574 0.556 RESID 83 (F): CA 55.712 55.712 56.310 -0.598 RESID 83 (F): CB 38.263 38.263 39.111 -0.848 RESID 83 (F): H 8.022 8.022 7.633 0.389 RESID 84 (I): N 131.837 131.837 126.638 5.199 RESID 84 (I): HA 3.950 3.950 3.420 0.530 RESID 84 (I): CA 64.230 64.230 64.842 -0.612 RESID 84 (I): CB 37.969 37.969 37.718 0.252 RESID 84 (I): H 8.955 8.955 7.631 1.324 RESID 85 (K): N 115.465 115.465 116.959 -1.494 RESID 85 (K): HA 4.458 4.458 4.173 0.285 RESID 85 (K): CA 56.336 56.336 56.711 -0.375 RESID 85 (K): CB 31.481 31.481 31.297 0.184 RESID 85 (K): H 6.000 6.000 7.599 -1.599 RESID 86 (G): N 103.958 103.958 108.046 -4.088 RESID 86 (G): CA 48.161 48.161 46.953 1.208 RESID 86 (G): H 6.966 6.966 7.017 -0.051 RESID 87 (Y): N 115.851 115.851 121.162 -5.311 RESID 87 (Y): HA 3.940 3.940 4.300 -0.360 RESID 87 (Y): CA 60.197 60.197 60.761 -0.564 RESID 87 (Y): CB 38.233 38.233 37.676 0.557 RESID 87 (Y): H 6.814 6.814 7.763 -0.949 RESID 88 (T): N 109.840 109.840 115.300 -5.460 RESID 88 (T): HA 4.328 4.328 3.980 0.348 RESID 88 (T): CA 66.353 66.353 66.736 -0.383 RESID 88 (T): CB 66.371 66.371 68.491 -2.120 RESID 88 (T): H 8.318 8.318 7.626 0.692 RESID 89 (R): N 121.855 121.855 120.839 1.016 RESID 89 (R): HA 4.077 4.077 4.210 -0.133 RESID 89 (R): CA 59.029 59.029 58.183 0.846 RESID 89 (R): CB 29.273 29.273 29.546 -0.273 RESID 89 (R): H 8.320 8.320 7.479 0.841 RESID 90 (K): N 124.436 124.436 120.583 3.853 RESID 90 (K): HA 3.929 3.929 4.108 -0.179 RESID 90 (K): CA 59.862 59.862 58.792 1.070 RESID 90 (K): H 7.379 7.379 7.997 -0.618 RESID 91 (A): N 121.179 121.179 120.382 0.797 RESID 91 (A): HA 3.492 3.492 4.063 -0.571 RESID 91 (A): CA 55.053 55.053 55.213 -0.160 RESID 91 (A): CB 15.445 15.445 18.328 -2.883 RESID 91 (A): H 8.460 8.460 8.130 0.330 RESID 92 (A): N 118.165 118.165 121.240 -3.075 RESID 92 (A): HA 4.124 4.124 4.026 0.098 RESID 92 (A): CA 54.867 54.867 54.907 -0.040 RESID 92 (A): CB 18.020 18.020 18.614 -0.594 RESID 92 (A): H 7.871 7.871 7.606 0.265 RESID 93 (A): N 123.065 123.065 121.433 1.632 RESID 93 (A): HA 3.990 3.990 4.419 -0.429 RESID 93 (A): CA 55.337 55.337 54.794 0.543 RESID 93 (A): CB 16.621 16.621 18.623 -2.002 RESID 93 (A): H 7.649 7.649 7.806 -0.157 RESID 94 (L): N 117.762 117.762 119.825 -2.063 RESID 94 (L): HA 4.116 4.116 3.861 0.255 RESID 94 (L): CA 57.650 57.650 57.618 0.032 RESID 94 (L): CB 41.802 41.802 41.495 0.306 RESID 94 (L): H 7.847 7.847 8.449 -0.602 RESID 95 (E): N 121.139 121.139 118.699 2.440 RESID 95 (E): HA 3.355 3.355 3.988 -0.633 RESID 95 (E): CA 59.128 59.128 59.370 -0.242 RESID 95 (E): CB 29.393 29.393 29.777 -0.384 RESID 95 (E): H 8.971 8.971 8.348 0.623 RESID 96 (A): N 124.630 124.630 118.414 6.216 RESID 96 (A): HA 3.951 3.951 4.121 -0.170 RESID 96 (A): CA 54.572 54.572 53.373 1.199 RESID 96 (A): CB 17.359 17.359 18.474 -1.115 RESID 96 (A): H 7.890 7.890 7.550 0.340 RESID 97 (M): N 115.484 115.484 116.652 -1.168 RESID 97 (M): HA 3.714 3.714 4.472 -0.758 RESID 97 (M): CA 56.071 56.071 53.816 2.255 RESID 97 (M): CB 33.654 33.654 32.781 0.873 RESID 97 (M): H 7.155 7.155 7.406 -0.251 RESID 98 (K): N 112.882 112.882 114.863 -1.981 RESID 98 (K): HA 2.730 2.730 3.062 -0.332 RESID 98 (K): CA 56.752 56.752 57.397 -0.645 RESID 98 (K): CB 28.120 28.120 29.187 -1.067 RESID 98 (K): H 7.597 7.597 7.656 -0.059 RESID 99 (D): N 120.642 120.642 120.124 0.518 RESID 99 (D): HA 4.837 4.837 4.690 0.147 RESID 99 (D): CA 50.762 50.762 53.597 -2.835 RESID 99 (D): CB 37.679 37.679 39.301 -1.622 RESID 99 (D): H 7.888 7.888 7.973 -0.085 RESID 100 (Y): N 117.948 117.948 118.881 -0.933 RESID 100 (Y): HA 3.945 3.945 4.117 -0.172 RESID 100 (Y): CA 61.934 61.934 60.774 1.160 RESID 100 (Y): CB 37.639 37.639 37.248 0.391 RESID 100 (Y): H 6.984 6.984 6.989 -0.005 RESID 101 (T): N 113.752 113.752 109.968 3.784 RESID 101 (T): HA 4.008 4.008 4.077 -0.069 RESID 101 (T): CA 65.857 65.857 65.283 0.574 RESID 101 (T): CB 67.689 67.689 68.398 -0.709 RESID 101 (T): H 8.543 8.543 8.350 0.193 RESID 102 (K): N 120.641 120.641 120.633 0.008 RESID 102 (K): HA 4.142 4.142 4.235 -0.093 RESID 102 (K): CA 59.086 59.086 57.863 1.223 RESID 102 (K): CB 32.179 32.179 31.755 0.424 RESID 102 (K): H 7.348 7.348 7.688 -0.340 RESID 103 (A): N 120.302 120.302 123.030 -2.728 RESID 103 (A): HA 3.665 3.665 4.059 -0.394 RESID 103 (A): CA 55.656 55.656 55.348 0.308 RESID 103 (A): CB 18.889 18.889 18.542 0.347 RESID 103 (A): H 8.344 8.344 8.309 0.035 RESID 104 (M): N 116.430 116.430 114.016 2.414 RESID 104 (M): HA 3.939 3.939 4.347 -0.408 RESID 104 (M): CA 61.020 61.020 59.044 1.976 RESID 104 (M): CB 33.904 33.904 32.502 1.402 RESID 104 (M): H 8.375 8.375 8.375 -0.000 RESID 105 (D): N 117.449 117.449 120.966 -3.517 RESID 105 (D): HA 4.510 4.510 4.661 -0.151 RESID 105 (D): CA 57.113 57.113 57.824 -0.711 RESID 105 (D): CB 40.209 40.209 40.741 -0.532 RESID 105 (D): H 7.319 7.319 8.029 -0.710 RESID 106 (V): N 121.168 121.168 120.588 0.580 RESID 106 (V): HA 3.750 3.750 3.963 -0.213 RESID 106 (V): CA 65.980 65.980 65.713 0.267 RESID 106 (V): CB 30.761 30.761 32.076 -1.315 RESID 106 (V): H 7.825 7.825 7.310 0.515 RESID 107 (Y): N 120.714 120.714 120.215 0.499 RESID 107 (Y): HA 4.271 4.271 4.085 0.186 RESID 107 (Y): CA 62.453 62.453 61.408 1.044 RESID 107 (Y): CB 38.154 38.154 38.105 0.049 RESID 107 (Y): H 9.215 9.215 8.801 0.414 RESID 108 (Q): N 117.293 117.293 119.048 -1.755 RESID 108 (Q): HA 3.833 3.833 3.362 0.471 RESID 108 (Q): CA 58.702 58.702 58.530 0.172 RESID 108 (Q): CB 28.245 28.245 28.158 0.087 RESID 108 (Q): H 8.605 8.605 7.633 0.972 RESID 109 (K): N 120.342 120.342 118.543 1.799 RESID 109 (K): HA 4.002 4.002 3.971 0.031 RESID 109 (K): CA 58.537 58.537 58.316 0.221 RESID 109 (K): CB 31.022 31.022 32.006 -0.984 RESID 109 (K): H 7.571 7.571 7.930 -0.359 RESID 110 (A): N 119.851 119.851 122.574 -2.723 RESID 110 (A): HA 3.779 3.779 3.759 0.020 RESID 110 (A): CA 55.052 55.052 54.880 0.172 RESID 110 (A): CB 17.688 17.688 18.094 -0.406 RESID 110 (A): H 7.693 7.693 7.762 -0.069 RESID 111 (L): N 117.859 117.859 117.737 0.122 RESID 111 (L): HA 4.077 4.077 4.272 -0.195 RESID 111 (L): CA 56.211 56.211 56.906 -0.695 RESID 111 (L): CB 41.809 41.809 41.685 0.124 RESID 111 (L): H 7.811 7.811 7.823 -0.012 RESID 112 (D): N 118.421 118.421 118.606 -0.185 RESID 112 (D): HA 4.251 4.251 4.392 -0.141 RESID 112 (D): CA 55.762 55.762 56.358 -0.597 RESID 112 (D): CB 39.195 39.195 41.150 -1.955 RESID 112 (D): H 8.099 8.099 7.651 0.448 RESID 113 (L): N 120.299 120.299 117.373 2.926 RESID 113 (L): HA 4.157 4.157 4.204 -0.047 RESID 113 (L): CA 56.534 56.534 55.796 0.738 RESID 113 (L): CB 42.479 42.479 43.091 -0.612 RESID 113 (L): H 7.319 7.319 7.364 -0.045 RESID 114 (D): N 118.196 118.196 117.233 0.963 RESID 114 (D): HA 4.638 4.638 4.693 -0.055 RESID 114 (D): CA 53.188 53.188 53.488 -0.300 RESID 114 (D): CB 41.267 41.267 43.091 -1.824 RESID 114 (D): H 8.190 8.190 7.768 0.422 RESID 115 (S): N 121.421 121.421 121.768 -0.347 RESID 115 (S): HA 4.272 4.272 4.114 0.158 RESID 115 (S): CA 60.133 60.133 61.052 -0.919 RESID 115 (S): CB 62.791 62.791 63.002 -0.211 RESID 115 (S): H 8.775 8.775 8.744 0.031 RESID 116 (S): N 116.860 116.860 117.302 -0.442 RESID 116 (S): HA 4.481 4.481 4.354 0.127 RESID 116 (S): CA 57.961 57.961 59.205 -1.244 RESID 116 (S): CB 63.960 63.960 62.558 1.402 RESID 116 (S): H 8.404 8.404 7.878 0.526 RESID 117 (C): N 121.814 121.814 121.282 0.532 RESID 117 (C): HA 4.311 4.311 4.428 -0.117 RESID 117 (C): CA 58.972 58.972 58.325 0.647 RESID 117 (C): CB 25.866 25.866 25.730 0.136 RESID 117 (C): H 7.401 7.401 7.737 -0.336 RESID 118 (K): N 105.939 105.939 121.278 -15.339 RESID 118 (K): HA 3.972 3.972 3.933 0.039 RESID 118 (K): CA 58.867 58.867 59.169 -0.301 RESID 118 (K): CB 32.356 32.356 31.424 0.932 RESID 118 (K): H 8.647 8.647 8.029 0.618 RESID 119 (E): N 117.724 117.724 117.906 -0.182 RESID 119 (E): HA 4.131 4.131 4.052 0.079 RESID 119 (E): CA 59.000 59.000 59.055 -0.055 RESID 119 (E): CB 29.472 29.472 28.981 0.491 RESID 119 (E): H 8.998 8.998 8.087 0.911 RESID 120 (A): N 120.855 120.855 121.364 -0.509 RESID 120 (A): HA 4.368 4.368 4.222 0.146 RESID 120 (A): CA 53.306 53.306 54.103 -0.797 RESID 120 (A): CB 18.113 18.113 18.805 -0.692 RESID 120 (A): H 7.494 7.494 8.092 -0.598 RESID 121 (A): N 123.265 123.265 121.862 1.403 RESID 121 (A): HA 3.995 3.995 4.134 -0.139 RESID 121 (A): CA 54.792 54.792 55.007 -0.215 RESID 121 (A): CB 17.804 17.804 18.436 -0.632 RESID 121 (A): H 7.914 7.914 7.299 0.615 RESID 122 (D): N 118.732 118.732 118.570 0.162 RESID 122 (D): HA 4.271 4.271 4.377 -0.106 RESID 122 (D): CA 56.242 56.242 57.597 -1.355 RESID 122 (D): CB 39.115 39.115 40.877 -1.762 RESID 122 (D): H 8.964 8.964 8.050 0.914 RESID 123 (G): N 108.568 108.568 106.915 1.653 RESID 123 (G): CA 46.614 46.614 46.648 -0.034 RESID 123 (G): H 7.572 7.572 7.695 -0.123 RESID 124 (Y): N 122.944 122.944 123.137 -0.193 RESID 124 (Y): HA 3.614 3.614 3.876 -0.262 RESID 124 (Y): CA 63.184 63.184 60.443 2.741 RESID 124 (Y): CB 37.897 37.897 37.716 0.181 RESID 124 (Y): H 8.162 8.162 7.838 0.324 RESID 125 (Q): N 115.988 115.988 116.301 -0.313 RESID 125 (Q): HA 3.875 3.875 3.605 0.270 RESID 125 (Q): CA 58.620 58.620 58.882 -0.262 RESID 125 (Q): CB 28.137 28.137 27.736 0.401 RESID 125 (Q): H 7.510 7.510 7.973 -0.463 RESID 126 (R): N 118.626 118.626 119.208 -0.582 RESID 126 (R): HA 3.933 3.933 4.042 -0.108 RESID 126 (R): CA 59.817 59.817 59.022 0.795 RESID 126 (R): CB 31.092 31.092 30.144 0.948 RESID 126 (R): H 8.139 8.139 7.568 0.571 RESID 127 (C): N 116.985 116.985 117.776 -0.791 RESID 127 (C): HA 3.889 3.889 3.954 -0.065 RESID 127 (C): CA 63.963 63.963 62.314 1.649 RESID 127 (C): CB 27.766 27.766 27.070 0.696 RESID 127 (C): H 8.097 8.097 7.308 0.789 RESID 128 (M): N 120.493 120.493 118.508 1.985 RESID 128 (M): HA 3.989 3.989 3.812 0.177 RESID 128 (M): CA 58.420 58.420 58.594 -0.175 RESID 128 (M): CB 31.539 31.539 31.629 -0.090 RESID 128 (M): H 8.163 8.163 7.835 0.328 RESID 129 (M): N 115.583 115.583 117.580 -1.997 RESID 129 (M): HA 4.211 4.211 4.268 -0.057 RESID 129 (M): CA 56.677 56.677 57.599 -0.922 RESID 129 (M): CB 31.951 31.951 32.151 -0.200 RESID 129 (M): H 7.723 7.723 7.337 0.386 RESID 130 (A): N 121.061 121.061 121.927 -0.866 RESID 130 (A): HA 3.908 3.908 3.779 0.129 RESID 130 (A): CA 53.080 53.080 54.579 -1.499 RESID 130 (A): CB 16.504 16.504 17.595 -1.091 RESID 130 (A): H 7.458 7.458 7.608 -0.150 RESID 131 (Q): N 114.560 114.560 115.987 -1.427 RESID 131 (Q): HA 4.006 4.006 4.127 -0.121 RESID 131 (Q): CA 56.803 56.803 57.733 -0.930 RESID 131 (Q): CB 29.105 29.105 28.734 0.371 RESID 131 (Q): H 7.214 7.214 7.563 -0.349 RESID 132 (Y): N 117.856 117.856 117.057 0.799 RESID 132 (Y): HA 4.642 4.642 4.660 -0.018 RESID 132 (Y): CA 57.558 57.558 55.955 1.603 RESID 132 (Y): CB 38.312 38.312 36.863 1.449 RESID 132 (Y): H 7.545 7.545 7.222 0.323 N HA C CA CB H RESID 3 (H): -2.229 0.218 ----- ----- -2.124 0.142 RESID 4 (H): -0.502 0.549 ----- -1.300 -0.128 0.424 RESID 5 (H): -1.034 0.151 ----- -0.346 0.034 0.356 RESID 6 (H): -4.282 0.224 ----- -1.945 -0.000 0.439 RESID 7 (H): -4.822 -0.178 ----- -0.598 -1.254 0.062 RESID 8 (H): -2.016 0.050 ----- 0.362 -2.617 0.484 RESID 9 (S): 0.101 0.007 ----- -0.938 1.491 -0.108 RESID 10 (H): -2.130 -0.025 ----- ----- ----- 0.538 RESID 11 (M): -0.624 0.279 ----- -3.039 0.356 0.195 RESID 12 (N): 3.373 0.077 ----- -0.262 0.438 0.344 RESID 13 (P): ----- -0.095 ----- -1.770 -0.358 ----- RESID 14 (D): 5.078 -0.127 ----- 0.261 -1.662 0.507 RESID 15 (L): -2.733 0.037 ----- -1.195 -0.456 -0.633 RESID 16 (A): 1.095 0.021 ----- -0.948 -0.637 0.249 RESID 17 (L): 3.661 -0.267 ----- -0.927 -0.711 0.143 RESID 18 (M): 0.026 -0.034 ----- -0.610 0.582 0.325 RESID 19 (V): 0.412 0.031 ----- -1.116 0.209 0.283 RESID 20 (K): 4.597 -0.175 ----- -0.892 0.218 0.477 RESID 21 (N): -1.258 0.089 ----- -1.856 -0.419 0.592 RESID 22 (K): 2.160 -0.126 ----- -0.079 0.266 0.767 RESID 23 (G): -0.965 ----- ----- 1.360 ----- 0.619 RESID 24 (N): -0.300 -0.071 ----- -0.252 -0.417 0.148 RESID 25 (E): 0.176 -0.060 ----- -0.500 -0.721 0.585 RESID 26 (C): -1.449 -0.059 ----- 0.229 0.141 0.038 RESID 27 (F): 1.096 -0.783 ----- 0.599 1.022 0.761 RESID 28 (Q): -0.025 0.061 ----- 0.175 -0.090 0.706 RESID 29 (K): -1.334 -0.025 ----- 0.464 0.171 -0.069 RESID 30 (G): -0.748 ----- ----- -0.219 ----- -0.151 RESID 31 (D): -1.162 -0.374 ----- -2.046 -1.802 0.087 RESID 32 (Y): -4.772 -1.042 ----- 0.527 ----- -1.288 RESID 33 (P): ----- -0.053 ----- 1.112 0.131 ----- RESID 34 (Q): -1.624 -0.128 ----- -0.272 1.156 -1.586 RESID 35 (A): -0.564 1.709 ----- 1.139 0.772 0.892 RESID 36 (M): -0.395 -0.053 ----- 0.837 -1.875 0.923 RESID 37 (K): 4.466 -0.117 ----- 0.156 -0.300 0.269 RESID 38 (H): 0.483 0.035 ----- 0.278 -1.590 0.036 RESID 39 (Y): -0.997 -0.017 ----- 0.984 -0.547 1.492 RESID 40 (T): 0.708 -0.039 ----- 0.486 0.313 1.042 RESID 41 (E): 1.914 -0.102 ----- -0.190 -0.177 -0.165 RESID 42 (A): 0.140 -0.187 ----- 0.673 -0.170 0.845 RESID 43 (I): 3.715 -0.342 ----- 0.725 0.930 0.657 RESID 44 (K): 0.165 -0.139 ----- 0.916 -0.082 0.080 RESID 45 (R): -2.465 -0.222 ----- 0.387 -1.093 -0.434 RESID 46 (N): -0.455 -0.095 ----- 0.524 -0.740 -0.317 RESID 47 (P): ----- -0.069 ----- -0.162 -0.139 ----- RESID 48 (K): 0.631 0.257 ----- -1.308 -0.975 0.069 RESID 49 (D): -1.930 0.052 ----- -0.450 -1.112 -0.273 RESID 50 (A): -2.057 0.280 ----- 0.346 2.158 0.223 RESID 51 (K): -2.825 0.056 ----- 0.676 0.137 -0.115 RESID 52 (L): -2.685 -0.163 ----- 0.445 1.367 -0.135 RESID 53 (Y): -1.777 -0.265 ----- 0.286 0.405 -0.516 RESID 54 (S): -1.127 -0.327 ----- 1.007 -0.670 -0.576 RESID 55 (N): -1.114 -0.128 ----- -0.165 -1.118 -0.203 RESID 56 (R): 3.012 0.357 ----- 2.528 -0.618 0.527 RESID 57 (A): 0.889 0.109 ----- 1.085 1.578 1.321 RESID 58 (A): -0.371 0.014 ----- 0.657 -0.373 -0.312 RESID 59 (C): 0.312 0.037 ----- 0.604 0.311 0.085 RESID 60 (Y): -1.042 0.174 ----- 1.013 1.297 0.645 RESID 61 (T): 5.455 1.429 ----- 2.491 -0.439 0.233 RESID 62 (K): 0.044 -0.322 ----- -0.942 -1.517 -0.204 RESID 63 (L): -1.506 -0.171 ----- -0.965 -1.186 -0.368 RESID 64 (L): -1.233 -1.284 ----- -1.232 -2.019 -0.209 RESID 65 (E): 0.429 -0.064 ----- -1.882 -0.439 -0.067 RESID 66 (F): -1.851 -0.085 ----- -1.385 -0.688 -1.122 RESID 67 (Q): -0.712 -0.065 ----- -0.260 -1.135 -0.020 RESID 68 (L): 0.543 -0.226 ----- 0.814 -2.852 -0.379 RESID 69 (A): -0.655 -0.063 ----- 0.809 0.116 0.130 RESID 70 (L): -0.968 -0.027 ----- 0.595 -0.782 0.263 RESID 71 (K): 2.250 -0.167 ----- 0.322 ----- 0.107 RESID 72 (D): 0.298 0.095 ----- -0.351 -1.554 -0.926 RESID 73 (C): -0.488 -0.384 ----- 3.383 -0.263 0.601 RESID 74 (E): -1.726 -0.108 ----- -1.104 -1.559 0.114 RESID 75 (E): 2.090 -0.303 ----- -0.387 -3.212 -0.540 RESID 76 (C): -1.692 -0.128 ----- 1.764 -0.468 -0.177 RESID 77 (I): -1.047 -0.929 ----- 0.947 0.703 0.098 RESID 78 (Q): -1.117 -0.247 ----- 0.632 -0.554 0.056 RESID 79 (L): -1.635 -0.030 ----- -0.269 1.106 0.428 RESID 80 (E): 0.381 0.037 ----- 0.616 0.053 0.518 RESID 81 (P): ----- 0.185 ----- 0.208 -0.734 ----- RESID 82 (T): -3.262 0.264 ----- 0.004 0.074 0.342 RESID 83 (F): -0.687 0.556 ----- -0.598 -0.848 0.389 RESID 84 (I): 5.199 0.530 ----- -0.612 0.252 1.324 RESID 85 (K): -1.494 0.285 ----- -0.375 0.184 -1.599 RESID 86 (G): -4.088 ----- ----- 1.208 ----- -0.051 RESID 87 (Y): -5.311 -0.360 ----- -0.564 0.557 -0.949 RESID 88 (T): -5.460 0.348 ----- -0.383 -2.120 0.692 RESID 89 (R): 1.016 -0.133 ----- 0.846 -0.273 0.841 RESID 90 (K): 3.853 -0.179 ----- 1.070 ----- -0.618 RESID 91 (A): 0.797 -0.571 ----- -0.160 -2.883 0.330 RESID 92 (A): -3.075 0.098 ----- -0.040 -0.594 0.265 RESID 93 (A): 1.632 -0.429 ----- 0.543 -2.002 -0.157 RESID 94 (L): -2.063 0.255 ----- 0.032 0.306 -0.602 RESID 95 (E): 2.440 -0.633 ----- -0.242 -0.384 0.623 RESID 96 (A): 6.216 -0.170 ----- 1.199 -1.115 0.340 RESID 97 (M): -1.168 -0.758 ----- 2.255 0.873 -0.251 RESID 98 (K): -1.981 -0.332 ----- -0.645 -1.067 -0.059 RESID 99 (D): 0.518 0.147 ----- -2.835 -1.622 -0.085 RESID 100 (Y): -0.933 -0.172 ----- 1.160 0.391 -0.005 RESID 101 (T): 3.784 -0.069 ----- 0.574 -0.709 0.193 RESID 102 (K): 0.008 -0.093 ----- 1.223 0.424 -0.340 RESID 103 (A): -2.728 -0.394 ----- 0.308 0.347 0.035 RESID 104 (M): 2.414 -0.408 ----- 1.976 1.402 -0.000 RESID 105 (D): -3.517 -0.151 ----- -0.711 -0.532 -0.710 RESID 106 (V): 0.580 -0.213 ----- 0.267 -1.315 0.515 RESID 107 (Y): 0.499 0.186 ----- 1.044 0.049 0.414 RESID 108 (Q): -1.755 0.471 ----- 0.172 0.087 0.972 RESID 109 (K): 1.799 0.031 ----- 0.221 -0.984 -0.359 RESID 110 (A): -2.723 0.020 ----- 0.172 -0.406 -0.069 RESID 111 (L): 0.122 -0.195 ----- -0.695 0.124 -0.012 RESID 112 (D): -0.185 -0.141 ----- -0.597 -1.955 0.448 RESID 113 (L): 2.926 -0.047 ----- 0.738 -0.612 -0.045 RESID 114 (D): 0.963 -0.055 ----- -0.300 -1.824 0.422 RESID 115 (S): -0.347 0.158 ----- -0.919 -0.211 0.031 RESID 116 (S): -0.442 0.127 ----- -1.244 1.402 0.526 RESID 117 (C): 0.532 -0.117 ----- 0.647 0.136 -0.336 RESID 118 (K): -15.339 0.039 ----- -0.301 0.932 0.618 RESID 119 (E): -0.182 0.079 ----- -0.055 0.491 0.911 RESID 120 (A): -0.509 0.146 ----- -0.797 -0.692 -0.598 RESID 121 (A): 1.403 -0.139 ----- -0.215 -0.632 0.615 RESID 122 (D): 0.162 -0.106 ----- -1.355 -1.762 0.914 RESID 123 (G): 1.653 ----- ----- -0.034 ----- -0.123 RESID 124 (Y): -0.193 -0.262 ----- 2.741 0.181 0.324 RESID 125 (Q): -0.313 0.270 ----- -0.262 0.401 -0.463 RESID 126 (R): -0.582 -0.108 ----- 0.795 0.948 0.571 RESID 127 (C): -0.791 -0.065 ----- 1.649 0.696 0.789 RESID 128 (M): 1.985 0.177 ----- -0.175 -0.090 0.328 RESID 129 (M): -1.997 -0.057 ----- -0.922 -0.200 0.386 RESID 130 (A): -0.866 0.129 ----- -1.499 -1.091 -0.150 RESID 131 (Q): -1.427 -0.121 ----- -0.930 0.371 -0.349 RESID 132 (Y): 0.799 -0.018 ----- 1.603 1.449 0.323 DATA CS_STAT_INFO N RMS: 2.573 ppm Count: 127 Average Difference: 0.329 +/- 2.562 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 136 Average Difference: 0.071 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 129 Average Difference: -0.046 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.066 ppm Count: 122 Average Difference: 0.334 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 127 Average Difference: -0.130 +/- 0.539 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 110.959 -0.973 RESID 2 (G): CA 44.810 44.810 44.916 -0.106 RESID 2 (G): H 8.520 8.520 8.253 0.267 RESID 3 (H): N 117.442 117.442 119.665 -2.223 RESID 3 (H): HA 4.620 4.620 4.911 -0.291 RESID 3 (H): CB 28.428 28.428 32.171 -3.743 RESID 3 (H): H 8.406 8.406 8.535 -0.129 RESID 4 (H): N 118.932 118.932 122.595 -3.663 RESID 4 (H): HA 4.628 4.628 4.620 0.008 RESID 4 (H): CA 54.907 54.907 56.293 -1.386 RESID 4 (H): CB 28.198 28.198 30.627 -2.429 RESID 4 (H): H 8.552 8.552 8.870 -0.318 RESID 5 (H): N 119.580 119.580 118.910 0.670 RESID 5 (H): HA 4.648 4.648 4.104 0.544 RESID 5 (H): CA 55.133 55.133 56.647 -1.514 RESID 5 (H): CB 28.761 28.761 27.977 0.784 RESID 5 (H): H 8.615 8.615 8.573 0.042 RESID 6 (H): N 121.369 121.369 120.676 0.693 RESID 6 (H): HA 4.648 4.648 4.751 -0.103 RESID 6 (H): CA 54.949 54.949 55.509 -0.560 RESID 6 (H): CB 29.100 29.100 31.297 -2.197 RESID 6 (H): H 8.732 8.732 7.370 1.362 RESID 7 (H): N 120.276 120.276 118.731 1.545 RESID 7 (H): HA 4.642 4.642 4.563 0.079 RESID 7 (H): CA 55.147 55.147 56.065 -0.917 RESID 7 (H): CB 28.825 28.825 27.779 1.046 RESID 7 (H): H 8.708 8.708 8.286 0.422 RESID 8 (H): N 120.007 120.007 117.584 2.423 RESID 8 (H): HA 4.696 4.696 4.609 0.087 RESID 8 (H): CA 54.861 54.861 54.998 -0.137 RESID 8 (H): CB 28.696 28.696 30.239 -1.543 RESID 8 (H): H 8.708 8.708 7.770 0.938 RESID 9 (S): N 117.977 117.977 116.780 1.197 RESID 9 (S): HA 4.404 4.404 4.402 0.002 RESID 9 (S): CA 57.718 57.718 59.184 -1.466 RESID 9 (S): CB 63.246 63.246 62.984 0.262 RESID 9 (S): H 8.535 8.535 8.098 0.437 RESID 10 (H): N 120.441 120.441 125.518 -5.077 RESID 10 (H): HA 4.695 4.695 4.543 0.152 RESID 10 (H): H 8.744 8.744 8.626 0.118 RESID 11 (M): N 122.004 122.004 118.633 3.371 RESID 11 (M): HA 4.427 4.427 4.244 0.183 RESID 11 (M): CA 54.665 54.665 57.067 -2.402 RESID 11 (M): CB 32.913 32.913 32.014 0.899 RESID 11 (M): H 8.443 8.443 8.524 -0.081 RESID 12 (N): N 121.852 121.852 116.534 5.318 RESID 12 (N): HA 4.937 4.937 5.057 -0.120 RESID 12 (N): CA 51.380 51.380 51.005 0.375 RESID 12 (N): CB 38.313 38.313 38.761 -0.449 RESID 12 (N): H 8.631 8.631 8.206 0.425 RESID 13 (P): HA 4.360 4.360 4.314 0.046 RESID 13 (P): CA 63.149 63.149 64.345 -1.196 RESID 13 (P): CB 31.752 31.752 32.282 -0.530 RESID 14 (D): N 119.643 119.643 116.268 3.375 RESID 14 (D): HA 4.543 4.543 4.663 -0.120 RESID 14 (D): CA 54.028 54.028 53.876 0.152 RESID 14 (D): CB 39.762 39.762 41.639 -1.877 RESID 14 (D): H 8.344 8.344 7.750 0.594 RESID 15 (L): N 123.333 123.333 126.051 -2.718 RESID 15 (L): HA 4.149 4.149 4.106 0.043 RESID 15 (L): CA 56.443 56.443 57.739 -1.296 RESID 15 (L): CB 41.376 41.376 41.959 -0.584 RESID 15 (L): H 8.119 8.119 8.712 -0.593 RESID 16 (A): N 121.879 121.879 119.796 2.083 RESID 16 (A): HA 4.114 4.114 4.106 0.008 RESID 16 (A): CA 53.370 53.370 54.268 -0.898 RESID 16 (A): CB 18.048 18.048 18.832 -0.784 RESID 16 (A): H 8.212 8.212 7.870 0.342 RESID 17 (L): N 118.990 118.990 115.508 3.482 RESID 17 (L): HA 4.139 4.139 4.384 -0.245 RESID 17 (L): CA 56.109 56.109 57.096 -0.987 RESID 17 (L): CB 41.376 41.376 42.030 -0.654 RESID 17 (L): H 7.719 7.719 7.505 0.214 RESID 18 (M): N 118.534 118.534 118.458 0.076 RESID 18 (M): HA 4.274 4.274 4.326 -0.052 RESID 18 (M): CA 56.497 56.497 56.931 -0.434 RESID 18 (M): CB 31.787 31.787 31.325 0.463 RESID 18 (M): H 7.996 7.996 7.621 0.375 RESID 19 (V): N 119.243 119.243 119.153 0.090 RESID 19 (V): HA 3.833 3.833 3.762 0.071 RESID 19 (V): CA 63.734 63.734 65.384 -1.650 RESID 19 (V): CB 31.656 31.656 31.576 0.080 RESID 19 (V): H 7.915 7.915 7.578 0.337 RESID 20 (K): N 123.321 123.321 118.609 4.712 RESID 20 (K): HA 3.977 3.977 4.049 -0.072 RESID 20 (K): CA 58.343 58.343 59.622 -1.279 RESID 20 (K): CB 31.996 31.996 31.567 0.429 RESID 20 (K): H 8.139 8.139 7.659 0.480 RESID 21 (N): N 118.732 118.732 118.809 -0.077 RESID 21 (N): HA 4.578 4.578 4.445 0.133 RESID 21 (N): CA 54.240 54.240 56.376 -2.136 RESID 21 (N): CB 37.739 37.739 38.230 -0.491 RESID 21 (N): H 8.349 8.349 8.088 0.261 RESID 22 (K): N 121.941 121.941 120.041 1.900 RESID 22 (K): HA 4.024 4.024 4.242 -0.218 RESID 22 (K): CA 58.310 58.310 58.419 -0.109 RESID 22 (K): CB 31.519 31.519 31.452 0.067 RESID 22 (K): H 8.185 8.185 7.419 0.766 RESID 23 (G): N 107.792 107.792 107.840 -0.048 RESID 23 (G): CA 47.766 47.766 46.688 1.078 RESID 23 (G): H 8.336 8.336 8.020 0.316 RESID 24 (N): N 120.049 120.049 120.194 -0.145 RESID 24 (N): HA 4.584 4.584 4.445 0.139 RESID 24 (N): CA 55.201 55.201 55.793 -0.592 RESID 24 (N): CB 37.570 37.570 38.907 -1.337 RESID 24 (N): H 8.337 8.337 8.079 0.258 RESID 25 (E): N 121.510 121.510 121.129 0.381 RESID 25 (E): HA 4.047 4.047 4.038 0.009 RESID 25 (E): CA 58.976 58.976 59.154 -0.178 RESID 25 (E): CB 29.103 29.103 29.230 -0.127 RESID 25 (E): H 8.366 8.366 7.848 0.518 RESID 26 (C): N 116.512 116.512 117.915 -1.403 RESID 26 (C): HA 4.102 4.102 4.024 0.078 RESID 26 (C): CA 63.004 63.004 63.423 -0.419 RESID 26 (C): CB 26.256 26.256 25.976 0.281 RESID 26 (C): H 8.092 8.092 7.975 0.117 RESID 27 (F): N 122.066 122.066 120.936 1.130 RESID 27 (F): HA 3.752 3.752 4.561 -0.809 RESID 27 (F): CA 61.480 61.480 60.803 0.677 RESID 27 (F): CB 39.902 39.902 38.727 1.175 RESID 27 (F): H 8.756 8.756 7.692 1.064 RESID 28 (Q): N 119.430 119.430 119.090 0.340 RESID 28 (Q): HA 4.016 4.016 3.987 0.029 RESID 28 (Q): CA 58.125 58.125 57.723 0.402 RESID 28 (Q): CB 28.210 28.210 28.283 -0.073 RESID 28 (Q): H 8.574 8.574 7.906 0.668 RESID 29 (K): N 116.011 116.011 117.597 -1.586 RESID 29 (K): HA 4.244 4.244 4.280 -0.036 RESID 29 (K): CA 56.098 56.098 55.511 0.586 RESID 29 (K): CB 32.536 32.536 32.315 0.221 RESID 29 (K): H 7.410 7.410 7.455 -0.045 RESID 30 (G): N 107.636 107.636 107.792 -0.156 RESID 30 (G): CA 44.583 44.583 44.755 -0.172 RESID 30 (G): H 7.566 7.566 7.722 -0.156 RESID 31 (D): N 120.587 120.587 122.092 -1.505 RESID 31 (D): HA 4.668 4.668 4.886 -0.218 RESID 31 (D): CA 51.041 51.041 54.383 -3.342 RESID 31 (D): CB 38.718 38.718 40.986 -2.268 RESID 31 (D): H 7.826 7.826 7.766 0.060 RESID 32 (Y): N 120.190 120.190 124.520 -4.330 RESID 32 (Y): HA 3.772 3.772 4.962 -1.190 RESID 32 (Y): CA 62.254 62.254 62.163 0.091 RESID 32 (Y): H 7.313 7.313 8.881 -1.568 RESID 33 (P): HA 4.220 4.220 4.433 -0.213 RESID 33 (P): CA 66.355 66.355 65.739 0.616 RESID 33 (P): CB 31.287 31.287 31.963 -0.676 RESID 34 (Q): N 115.797 115.797 118.710 -2.913 RESID 34 (Q): HA 3.925 3.925 3.905 0.020 RESID 34 (Q): CA 58.164 58.164 58.649 -0.485 RESID 34 (Q): CB 28.378 28.378 27.426 0.952 RESID 34 (Q): H 7.278 7.278 8.754 -1.476 RESID 35 (A): N 121.852 121.852 121.523 0.329 RESID 35 (A): HA 4.072 4.072 4.149 -0.077 RESID 35 (A): CA 55.597 55.597 54.705 0.892 RESID 35 (A): CB 18.545 18.545 18.107 0.438 RESID 35 (A): H 8.376 8.376 8.420 -0.044 RESID 36 (M): N 116.867 116.867 118.216 -1.349 RESID 36 (M): HA 3.887 3.887 4.134 -0.247 RESID 36 (M): CA 59.400 59.400 58.444 0.957 RESID 36 (M): CB 30.626 30.626 32.127 -1.501 RESID 36 (M): H 8.538 8.538 7.877 0.661 RESID 37 (K): N 122.037 122.037 118.412 3.625 RESID 37 (K): HA 3.912 3.912 4.058 -0.146 RESID 37 (K): CA 59.225 59.225 59.373 -0.148 RESID 37 (K): CB 32.196 32.196 32.035 0.161 RESID 37 (K): H 7.599 7.599 7.541 0.058 RESID 38 (H): N 117.718 117.718 118.295 -0.577 RESID 38 (H): HA 4.635 4.635 4.598 0.037 RESID 38 (H): CA 58.000 58.000 58.193 -0.193 RESID 38 (H): CB 28.000 28.000 29.874 -1.874 RESID 38 (H): H 7.908 7.908 7.856 0.052 RESID 39 (Y): N 118.987 118.987 118.212 0.775 RESID 39 (Y): HA 4.465 4.465 4.386 0.079 RESID 39 (Y): CA 60.253 60.253 60.938 -0.685 RESID 39 (Y): CB 36.791 36.791 37.935 -1.144 RESID 39 (Y): H 9.156 9.156 8.129 1.027 RESID 40 (T): N 117.147 117.147 117.532 -0.385 RESID 40 (T): HA 3.872 3.872 3.885 -0.013 RESID 40 (T): CA 67.449 67.449 67.501 -0.052 RESID 40 (T): CB 68.728 68.728 68.574 0.154 RESID 40 (T): H 8.476 8.476 7.981 0.495 RESID 41 (E): N 122.067 122.067 120.734 1.333 RESID 41 (E): HA 3.979 3.979 4.024 -0.045 RESID 41 (E): CA 58.745 58.745 59.359 -0.614 RESID 41 (E): CB 28.723 28.723 29.137 -0.414 RESID 41 (E): H 7.762 7.762 7.926 -0.164 RESID 42 (A): N 122.040 122.040 120.982 1.058 RESID 42 (A): HA 3.969 3.969 4.176 -0.207 RESID 42 (A): CA 55.169 55.169 54.370 0.799 RESID 42 (A): CB 18.370 18.370 18.487 -0.117 RESID 42 (A): H 8.191 8.191 7.167 1.024 RESID 43 (I): N 122.662 122.662 118.541 4.121 RESID 43 (I): HA 3.316 3.316 3.824 -0.508 RESID 43 (I): CA 64.598 64.598 63.437 1.161 RESID 43 (I): CB 38.487 38.487 37.819 0.668 RESID 43 (I): H 8.427 8.427 7.836 0.591 RESID 44 (K): N 117.349 117.349 118.141 -0.792 RESID 44 (K): HA 3.941 3.941 4.111 -0.170 RESID 44 (K): CA 58.701 58.701 57.804 0.897 RESID 44 (K): CB 31.991 31.991 32.159 -0.168 RESID 44 (K): H 7.473 7.473 7.668 -0.195 RESID 45 (R): N 114.723 114.723 117.165 -2.442 RESID 45 (R): HA 4.173 4.173 4.304 -0.131 RESID 45 (R): CA 57.406 57.406 57.385 0.021 RESID 45 (R): CB 30.337 30.337 31.119 -0.782 RESID 45 (R): H 7.150 7.150 7.587 -0.437 RESID 46 (N): N 115.919 115.919 116.091 -0.172 RESID 46 (N): HA 5.073 5.073 5.169 -0.096 RESID 46 (N): CA 51.157 51.157 51.311 -0.154 RESID 46 (N): CB 38.631 38.631 39.623 -0.992 RESID 46 (N): H 7.885 7.885 8.211 -0.326 RESID 47 (P): HA 4.732 4.732 4.614 0.118 RESID 47 (P): CA 64.205 64.205 64.040 0.165 RESID 47 (P): CB 31.954 31.954 32.232 -0.278 RESID 48 (K): N 118.494 118.494 116.460 2.034 RESID 48 (K): HA 4.635 4.635 4.411 0.224 RESID 48 (K): CA 55.000 55.000 56.174 -1.174 RESID 48 (K): CB 31.427 31.427 32.077 -0.650 RESID 48 (K): H 8.154 8.154 8.128 0.026 RESID 49 (D): N 119.387 119.387 121.511 -2.124 RESID 49 (D): HA 4.690 4.690 4.561 0.129 RESID 49 (D): CA 52.878 52.878 54.150 -1.272 RESID 49 (D): CB 40.026 40.026 41.340 -1.314 RESID 49 (D): H 7.317 7.317 7.451 -0.134 RESID 50 (A): N 128.206 128.206 128.898 -0.692 RESID 50 (A): HA 4.041 4.041 4.367 -0.326 RESID 50 (A): CA 55.564 55.564 54.772 0.792 RESID 50 (A): CB 20.090 20.090 18.997 1.093 RESID 50 (A): H 8.466 8.466 8.701 -0.235 RESID 51 (K): N 113.628 113.628 118.856 -5.228 RESID 51 (K): HA 3.877 3.877 4.179 -0.302 RESID 51 (K): CA 59.314 59.314 57.953 1.361 RESID 51 (K): CB 31.320 31.320 31.378 -0.058 RESID 51 (K): H 7.985 7.985 7.704 0.281 RESID 52 (L): N 117.207 117.207 120.635 -3.428 RESID 52 (L): HA 3.672 3.672 3.843 -0.171 RESID 52 (L): CA 57.278 57.278 58.127 -0.849 RESID 52 (L): CB 42.092 42.092 40.972 1.120 RESID 52 (L): H 7.323 7.323 7.996 -0.673 RESID 53 (Y): N 116.167 116.167 116.721 -0.554 RESID 53 (Y): HA 3.878 3.878 4.187 -0.309 RESID 53 (Y): CA 61.573 61.573 60.873 0.700 RESID 53 (Y): CB 38.147 38.147 37.803 0.344 RESID 53 (Y): H 6.955 6.955 7.394 -0.439 RESID 54 (S): N 112.799 112.799 114.726 -1.927 RESID 54 (S): HA 3.976 3.976 4.241 -0.265 RESID 54 (S): CA 61.200 61.200 61.316 -0.116 RESID 54 (S): CB 62.184 62.184 62.537 -0.353 RESID 54 (S): H 7.661 7.661 8.309 -0.648 RESID 55 (N): N 119.126 119.126 120.312 -1.186 RESID 55 (N): HA 4.099 4.099 4.440 -0.341 RESID 55 (N): CA 55.241 55.241 54.928 0.313 RESID 55 (N): CB 36.277 36.277 37.857 -1.580 RESID 55 (N): H 7.729 7.729 7.628 0.101 RESID 56 (R): N 122.589 122.589 120.726 1.863 RESID 56 (R): HA 4.133 4.133 3.583 0.550 RESID 56 (R): CA 61.560 61.560 58.297 3.263 RESID 56 (R): CB 29.069 29.069 29.294 -0.226 RESID 56 (R): H 8.329 8.329 7.342 0.987 RESID 57 (A): N 122.569 122.569 120.549 2.020 RESID 57 (A): HA 4.260 4.260 4.107 0.153 RESID 57 (A): CA 56.075 56.075 55.080 0.995 RESID 57 (A): CB 19.889 19.889 18.282 1.607 RESID 57 (A): H 8.857 8.857 8.303 0.554 RESID 58 (A): N 120.015 120.015 119.112 0.903 RESID 58 (A): HA 4.083 4.083 4.017 0.066 RESID 58 (A): CA 55.050 55.050 54.444 0.606 RESID 58 (A): CB 17.824 17.824 18.070 -0.246 RESID 58 (A): H 7.574 7.574 7.659 -0.085 RESID 59 (C): N 117.074 117.074 118.002 -0.928 RESID 59 (C): HA 4.062 4.062 3.975 0.087 RESID 59 (C): CA 63.245 63.245 61.081 2.164 RESID 59 (C): CB 26.827 26.827 26.828 -0.001 RESID 59 (C): H 7.523 7.523 7.258 0.265 RESID 60 (Y): N 118.554 118.554 119.273 -0.719 RESID 60 (Y): HA 4.287 4.287 4.098 0.189 RESID 60 (Y): CA 60.904 60.904 60.374 0.530 RESID 60 (Y): CB 38.277 38.277 37.356 0.921 RESID 60 (Y): H 8.684 8.684 8.180 0.504 RESID 61 (T): N 116.951 116.951 112.487 4.464 RESID 61 (T): HA 4.264 4.264 2.980 1.284 RESID 61 (T): CA 67.645 67.645 65.528 2.117 RESID 61 (T): CB 67.784 67.784 67.980 -0.196 RESID 61 (T): H 8.572 8.572 7.621 0.951 RESID 62 (K): N 122.578 122.578 120.767 1.811 RESID 62 (K): HA 3.924 3.924 4.258 -0.334 RESID 62 (K): CA 57.206 57.206 58.315 -1.109 RESID 62 (K): CB 30.794 30.794 32.203 -1.409 RESID 62 (K): H 7.410 7.410 7.543 -0.133 RESID 63 (L): N 117.404 117.404 118.784 -1.380 RESID 63 (L): HA 4.216 4.216 4.370 -0.154 RESID 63 (L): CA 54.045 54.045 55.144 -1.099 RESID 63 (L): CB 41.643 41.643 42.472 -0.829 RESID 63 (L): H 7.397 7.397 7.559 -0.162 RESID 64 (L): N 113.668 113.668 115.063 -1.395 RESID 64 (L): HA 2.970 2.970 4.318 -1.348 RESID 64 (L): CA 54.818 54.818 56.275 -1.457 RESID 64 (L): CB 37.251 37.251 39.210 -1.959 RESID 64 (L): H 7.457 7.457 7.665 -0.208 RESID 65 (E): N 120.636 120.636 120.188 0.448 RESID 65 (E): HA 4.403 4.403 4.482 -0.079 RESID 65 (E): CA 53.230 53.230 55.045 -1.815 RESID 65 (E): CB 27.090 27.090 27.342 -0.252 RESID 65 (E): H 8.085 8.085 8.250 -0.165 RESID 66 (F): N 118.292 118.292 120.544 -2.252 RESID 66 (F): HA 4.026 4.026 4.118 -0.092 RESID 66 (F): CA 60.989 60.989 62.200 -1.211 RESID 66 (F): CB 38.283 38.283 38.764 -0.480 RESID 66 (F): H 6.812 6.812 7.922 -1.110 RESID 67 (Q): N 117.166 117.166 117.675 -0.509 RESID 67 (Q): HA 3.983 3.983 4.059 -0.076 RESID 67 (Q): CA 58.678 58.678 58.754 -0.076 RESID 67 (Q): CB 26.844 26.844 27.818 -0.974 RESID 67 (Q): H 8.589 8.589 8.614 -0.025 RESID 68 (L): N 119.871 119.871 119.747 0.124 RESID 68 (L): HA 3.766 3.766 3.860 -0.094 RESID 68 (L): CA 57.475 57.475 57.045 0.430 RESID 68 (L): CB 38.020 38.020 40.640 -2.620 RESID 68 (L): H 7.422 7.422 7.894 -0.472 RESID 69 (A): N 121.380 121.380 121.673 -0.293 RESID 69 (A): HA 4.133 4.133 4.210 -0.077 RESID 69 (A): CA 55.828 55.828 55.019 0.809 RESID 69 (A): CB 18.507 18.507 18.481 0.026 RESID 69 (A): H 7.871 7.871 7.785 0.086 RESID 70 (L): N 118.569 118.569 119.473 -0.904 RESID 70 (L): HA 3.814 3.814 4.049 -0.235 RESID 70 (L): CA 58.579 58.579 57.467 1.112 RESID 70 (L): CB 40.926 40.926 41.984 -1.058 RESID 70 (L): H 8.519 8.519 8.100 0.419 RESID 71 (K): N 119.700 119.700 118.194 1.506 RESID 71 (K): HA 3.977 3.977 3.876 0.101 RESID 71 (K): CA 59.195 59.195 59.411 -0.216 RESID 71 (K): H 7.619 7.619 7.711 -0.092 RESID 72 (D): N 121.506 121.506 120.130 1.376 RESID 72 (D): HA 4.614 4.614 4.447 0.167 RESID 72 (D): CA 57.293 57.293 57.753 -0.460 RESID 72 (D): CB 39.982 39.982 41.343 -1.361 RESID 72 (D): H 7.460 7.460 8.417 -0.957 RESID 73 (C): N 118.302 118.302 116.686 1.616 RESID 73 (C): HA 3.834 3.834 4.190 -0.356 RESID 73 (C): CA 64.687 64.687 60.652 4.035 RESID 73 (C): CB 26.546 26.546 26.962 -0.416 RESID 73 (C): H 8.366 8.366 7.699 0.667 RESID 74 (E): N 117.660 117.660 121.316 -3.656 RESID 74 (E): HA 3.901 3.901 4.125 -0.224 RESID 74 (E): CA 58.213 58.213 58.611 -0.398 RESID 74 (E): CB 28.016 28.016 28.985 -0.969 RESID 74 (E): H 8.244 8.244 8.113 0.131 RESID 75 (E): N 119.807 119.807 117.836 1.971 RESID 75 (E): HA 3.893 3.893 4.139 -0.246 RESID 75 (E): CA 58.149 58.149 57.569 0.580 RESID 75 (E): CB 26.674 26.674 29.590 -2.916 RESID 75 (E): H 7.394 7.394 7.928 -0.534 RESID 76 (C): N 118.342 118.342 118.602 -0.260 RESID 76 (C): HA 3.841 3.841 3.679 0.162 RESID 76 (C): CA 64.303 64.303 63.210 1.093 RESID 76 (C): CB 26.371 26.371 27.524 -1.153 RESID 76 (C): H 7.852 7.852 7.820 0.032 RESID 77 (I): N 117.728 117.728 119.255 -1.527 RESID 77 (I): HA 3.480 3.480 4.085 -0.605 RESID 77 (I): CA 64.209 64.209 63.603 0.606 RESID 77 (I): CB 38.549 38.549 37.951 0.598 RESID 77 (I): H 7.897 7.897 7.489 0.408 RESID 78 (Q): N 117.037 117.037 118.050 -1.013 RESID 78 (Q): HA 3.905 3.905 4.084 -0.179 RESID 78 (Q): CA 58.214 58.214 58.033 0.181 RESID 78 (Q): CB 28.350 28.350 28.676 -0.326 RESID 78 (Q): H 7.655 7.655 7.526 0.129 RESID 79 (L): N 118.180 118.180 117.788 0.392 RESID 79 (L): HA 4.095 4.095 4.204 -0.109 RESID 79 (L): CA 56.515 56.515 56.211 0.304 RESID 79 (L): CB 44.044 44.044 42.860 1.184 RESID 79 (L): H 8.021 8.021 7.300 0.721 RESID 80 (E): N 117.250 117.250 116.965 0.285 RESID 80 (E): HA 4.836 4.836 4.780 0.056 RESID 80 (E): CA 53.542 53.542 53.094 0.447 RESID 80 (E): CB 30.779 30.779 30.895 -0.116 RESID 80 (E): H 8.403 8.403 7.796 0.607 RESID 81 (P): HA 4.866 4.866 4.726 0.140 RESID 81 (P): CA 64.745 64.745 64.549 0.196 RESID 81 (P): CB 31.752 31.752 32.563 -0.811 RESID 82 (T): N 107.443 107.443 110.082 -2.639 RESID 82 (T): HA 4.607 4.607 4.416 0.191 RESID 82 (T): CA 61.139 61.139 60.226 0.913 RESID 82 (T): CB 68.785 68.785 68.637 0.148 RESID 82 (T): H 8.129 8.129 7.580 0.549 RESID 83 (F): N 123.490 123.490 121.521 1.969 RESID 83 (F): HA 5.130 5.130 4.387 0.743 RESID 83 (F): CA 55.712 55.712 56.986 -1.274 RESID 83 (F): CB 38.263 38.263 38.604 -0.341 RESID 83 (F): H 8.022 8.022 7.645 0.377 RESID 84 (I): N 131.837 131.837 122.917 8.920 RESID 84 (I): HA 3.950 3.950 3.501 0.449 RESID 84 (I): CA 64.230 64.230 63.441 0.789 RESID 84 (I): CB 37.969 37.969 38.297 -0.328 RESID 84 (I): H 8.955 8.955 8.032 0.923 RESID 85 (K): N 115.465 115.465 120.437 -4.972 RESID 85 (K): HA 4.458 4.458 4.128 0.330 RESID 85 (K): CA 56.336 56.336 58.679 -2.343 RESID 85 (K): CB 31.481 31.481 31.495 -0.014 RESID 85 (K): H 6.000 6.000 8.202 -2.202 RESID 86 (G): N 103.958 103.958 107.111 -3.153 RESID 86 (G): CA 48.161 48.161 46.833 1.328 RESID 86 (G): H 6.966 6.966 8.641 -1.675 RESID 87 (Y): N 115.851 115.851 120.975 -5.124 RESID 87 (Y): HA 3.940 3.940 4.286 -0.346 RESID 87 (Y): CA 60.197 60.197 58.639 1.558 RESID 87 (Y): CB 38.233 38.233 37.417 0.816 RESID 87 (Y): H 6.814 6.814 7.414 -0.600 RESID 88 (T): N 109.840 109.840 116.606 -6.766 RESID 88 (T): HA 4.328 4.328 4.116 0.212 RESID 88 (T): CA 66.353 66.353 67.164 -0.811 RESID 88 (T): CB 66.371 66.371 68.463 -2.092 RESID 88 (T): H 8.318 8.318 7.790 0.528 RESID 89 (R): N 121.855 121.855 119.455 2.400 RESID 89 (R): HA 4.077 4.077 4.272 -0.195 RESID 89 (R): CA 59.029 59.029 57.924 1.105 RESID 89 (R): CB 29.273 29.273 29.564 -0.291 RESID 89 (R): H 8.320 8.320 7.724 0.596 RESID 90 (K): N 124.436 124.436 121.807 2.629 RESID 90 (K): HA 3.929 3.929 4.188 -0.259 RESID 90 (K): CA 59.862 59.862 59.176 0.686 RESID 90 (K): H 7.379 7.379 8.157 -0.778 RESID 91 (A): N 121.179 121.179 120.550 0.629 RESID 91 (A): HA 3.492 3.492 4.118 -0.626 RESID 91 (A): CA 55.053 55.053 55.084 -0.031 RESID 91 (A): CB 15.445 15.445 18.395 -2.950 RESID 91 (A): H 8.460 8.460 8.185 0.275 RESID 92 (A): N 118.165 118.165 120.878 -2.713 RESID 92 (A): HA 4.124 4.124 4.089 0.035 RESID 92 (A): CA 54.867 54.867 54.862 0.005 RESID 92 (A): CB 18.020 18.020 18.645 -0.625 RESID 92 (A): H 7.871 7.871 8.018 -0.147 RESID 93 (A): N 123.065 123.065 121.752 1.313 RESID 93 (A): HA 3.990 3.990 4.378 -0.388 RESID 93 (A): CA 55.337 55.337 54.942 0.395 RESID 93 (A): CB 16.621 16.621 18.891 -2.270 RESID 93 (A): H 7.649 7.649 7.680 -0.031 RESID 94 (L): N 117.762 117.762 119.079 -1.317 RESID 94 (L): HA 4.116 4.116 3.869 0.247 RESID 94 (L): CA 57.650 57.650 57.699 -0.049 RESID 94 (L): CB 41.802 41.802 41.437 0.365 RESID 94 (L): H 7.847 7.847 8.326 -0.479 RESID 95 (E): N 121.139 121.139 119.315 1.824 RESID 95 (E): HA 3.355 3.355 4.002 -0.647 RESID 95 (E): CA 59.128 59.128 59.699 -0.571 RESID 95 (E): CB 29.393 29.393 29.564 -0.171 RESID 95 (E): H 8.971 8.971 8.297 0.674 RESID 96 (A): N 124.630 124.630 119.527 5.103 RESID 96 (A): HA 3.951 3.951 4.077 -0.126 RESID 96 (A): CA 54.572 54.572 54.052 0.520 RESID 96 (A): CB 17.359 17.359 18.265 -0.906 RESID 96 (A): H 7.890 7.890 7.574 0.316 RESID 97 (M): N 115.484 115.484 116.615 -1.131 RESID 97 (M): HA 3.714 3.714 4.414 -0.700 RESID 97 (M): CA 56.071 56.071 54.060 2.011 RESID 97 (M): CB 33.654 33.654 32.016 1.638 RESID 97 (M): H 7.155 7.155 7.362 -0.207 RESID 98 (K): N 112.882 112.882 114.193 -1.311 RESID 98 (K): HA 2.730 2.730 3.312 -0.582 RESID 98 (K): CA 56.752 56.752 57.300 -0.548 RESID 98 (K): CB 28.120 28.120 29.213 -1.093 RESID 98 (K): H 7.597 7.597 7.466 0.131 RESID 99 (D): N 120.642 120.642 120.871 -0.229 RESID 99 (D): HA 4.837 4.837 4.740 0.097 RESID 99 (D): CA 50.762 50.762 53.369 -2.607 RESID 99 (D): CB 37.679 37.679 39.111 -1.432 RESID 99 (D): H 7.888 7.888 8.064 -0.176 RESID 100 (Y): N 117.948 117.948 119.879 -1.931 RESID 100 (Y): HA 3.945 3.945 4.226 -0.281 RESID 100 (Y): CA 61.934 61.934 60.093 1.841 RESID 100 (Y): CB 37.639 37.639 37.011 0.628 RESID 100 (Y): H 6.984 6.984 7.088 -0.104 RESID 101 (T): N 113.752 113.752 108.798 4.954 RESID 101 (T): HA 4.008 4.008 4.059 -0.051 RESID 101 (T): CA 65.857 65.857 64.803 1.054 RESID 101 (T): CB 67.689 67.689 68.554 -0.865 RESID 101 (T): H 8.543 8.543 8.408 0.135 RESID 102 (K): N 120.641 120.641 119.511 1.130 RESID 102 (K): HA 4.142 4.142 4.479 -0.337 RESID 102 (K): CA 59.086 59.086 56.996 2.090 RESID 102 (K): CB 32.179 32.179 32.764 -0.585 RESID 102 (K): H 7.348 7.348 7.524 -0.176 RESID 103 (A): N 120.302 120.302 123.551 -3.249 RESID 103 (A): HA 3.665 3.665 4.033 -0.368 RESID 103 (A): CA 55.656 55.656 55.395 0.261 RESID 103 (A): CB 18.889 18.889 18.574 0.315 RESID 103 (A): H 8.344 8.344 8.313 0.031 RESID 104 (M): N 116.430 116.430 113.864 2.566 RESID 104 (M): HA 3.939 3.939 4.417 -0.478 RESID 104 (M): CA 61.020 61.020 58.797 2.223 RESID 104 (M): CB 33.904 33.904 32.419 1.485 RESID 104 (M): H 8.375 8.375 8.289 0.086 RESID 105 (D): N 117.449 117.449 120.801 -3.352 RESID 105 (D): HA 4.510 4.510 4.485 0.025 RESID 105 (D): CA 57.113 57.113 57.955 -0.842 RESID 105 (D): CB 40.209 40.209 40.759 -0.550 RESID 105 (D): H 7.319 7.319 7.860 -0.541 RESID 106 (V): N 121.168 121.168 120.290 0.878 RESID 106 (V): HA 3.750 3.750 3.456 0.294 RESID 106 (V): CA 65.980 65.980 65.582 0.399 RESID 106 (V): CB 30.761 30.761 31.857 -1.096 RESID 106 (V): H 7.825 7.825 7.471 0.354 RESID 107 (Y): N 120.714 120.714 118.718 1.996 RESID 107 (Y): HA 4.271 4.271 4.034 0.237 RESID 107 (Y): CA 62.453 62.453 61.170 1.283 RESID 107 (Y): CB 38.154 38.154 37.634 0.520 RESID 107 (Y): H 9.215 9.215 8.467 0.748 RESID 108 (Q): N 117.293 117.293 119.176 -1.883 RESID 108 (Q): HA 3.833 3.833 3.251 0.582 RESID 108 (Q): CA 58.702 58.702 58.161 0.541 RESID 108 (Q): CB 28.245 28.245 27.878 0.367 RESID 108 (Q): H 8.605 8.605 7.535 1.070 RESID 109 (K): N 120.342 120.342 118.018 2.324 RESID 109 (K): HA 4.002 4.002 4.052 -0.050 RESID 109 (K): CA 58.537 58.537 57.563 0.974 RESID 109 (K): CB 31.022 31.022 31.821 -0.799 RESID 109 (K): H 7.571 7.571 7.862 -0.291 RESID 110 (A): N 119.851 119.851 123.243 -3.392 RESID 110 (A): HA 3.779 3.779 4.273 -0.494 RESID 110 (A): CA 55.052 55.052 55.270 -0.218 RESID 110 (A): CB 17.688 17.688 18.478 -0.790 RESID 110 (A): H 7.693 7.693 7.857 -0.164 RESID 111 (L): N 117.859 117.859 117.376 0.483 RESID 111 (L): HA 4.077 4.077 4.218 -0.141 RESID 111 (L): CA 56.211 56.211 56.824 -0.613 RESID 111 (L): CB 41.809 41.809 41.754 0.055 RESID 111 (L): H 7.811 7.811 7.995 -0.184 RESID 112 (D): N 118.421 118.421 118.209 0.212 RESID 112 (D): HA 4.251 4.251 4.402 -0.151 RESID 112 (D): CA 55.762 55.762 56.369 -0.607 RESID 112 (D): CB 39.195 39.195 41.061 -1.866 RESID 112 (D): H 8.099 8.099 7.659 0.440 RESID 113 (L): N 120.299 120.299 118.384 1.915 RESID 113 (L): HA 4.157 4.157 4.336 -0.179 RESID 113 (L): CA 56.534 56.534 55.989 0.545 RESID 113 (L): CB 42.479 42.479 43.231 -0.752 RESID 113 (L): H 7.319 7.319 7.206 0.113 RESID 114 (D): N 118.196 118.196 117.689 0.507 RESID 114 (D): HA 4.638 4.638 4.913 -0.275 RESID 114 (D): CA 53.188 53.188 53.568 -0.380 RESID 114 (D): CB 41.267 41.267 43.546 -2.279 RESID 114 (D): H 8.190 8.190 8.073 0.117 RESID 115 (S): N 121.421 121.421 120.193 1.228 RESID 115 (S): HA 4.272 4.272 4.152 0.120 RESID 115 (S): CA 60.133 60.133 61.481 -1.349 RESID 115 (S): CB 62.791 62.791 62.873 -0.082 RESID 115 (S): H 8.775 8.775 8.777 -0.002 RESID 116 (S): N 116.860 116.860 117.893 -1.033 RESID 116 (S): HA 4.481 4.481 4.265 0.216 RESID 116 (S): CA 57.961 57.961 60.700 -2.739 RESID 116 (S): CB 63.960 63.960 63.015 0.945 RESID 116 (S): H 8.404 8.404 8.408 -0.004 RESID 117 (C): N 121.814 121.814 117.562 4.252 RESID 117 (C): HA 4.311 4.311 4.505 -0.194 RESID 117 (C): CA 58.972 58.972 58.432 0.540 RESID 117 (C): CB 25.866 25.866 26.913 -1.047 RESID 117 (C): H 7.401 7.401 7.869 -0.468 RESID 118 (K): N 105.939 105.939 121.603 -15.664 RESID 118 (K): HA 3.972 3.972 3.901 0.071 RESID 118 (K): CA 58.867 58.867 59.136 -0.269 RESID 118 (K): CB 32.356 32.356 31.252 1.104 RESID 118 (K): H 8.647 8.647 8.194 0.453 RESID 119 (E): N 117.724 117.724 118.630 -0.906 RESID 119 (E): HA 4.131 4.131 4.050 0.081 RESID 119 (E): CA 59.000 59.000 59.028 -0.028 RESID 119 (E): CB 29.472 29.472 28.792 0.680 RESID 119 (E): H 8.998 8.998 8.430 0.568 RESID 120 (A): N 120.855 120.855 121.806 -0.951 RESID 120 (A): HA 4.368 4.368 4.167 0.201 RESID 120 (A): CA 53.306 53.306 54.885 -1.579 RESID 120 (A): CB 18.113 18.113 18.536 -0.423 RESID 120 (A): H 7.494 7.494 8.396 -0.902 RESID 121 (A): N 123.265 123.265 121.377 1.888 RESID 121 (A): HA 3.995 3.995 4.218 -0.223 RESID 121 (A): CA 54.792 54.792 54.960 -0.168 RESID 121 (A): CB 17.804 17.804 18.635 -0.831 RESID 121 (A): H 7.914 7.914 7.395 0.519 RESID 122 (D): N 118.732 118.732 118.657 0.075 RESID 122 (D): HA 4.271 4.271 4.337 -0.066 RESID 122 (D): CA 56.242 56.242 57.518 -1.276 RESID 122 (D): CB 39.115 39.115 40.839 -1.724 RESID 122 (D): H 8.964 8.964 8.329 0.635 RESID 123 (G): N 108.568 108.568 107.157 1.411 RESID 123 (G): CA 46.614 46.614 46.960 -0.346 RESID 123 (G): H 7.572 7.572 7.758 -0.186 RESID 124 (Y): N 122.944 122.944 123.261 -0.317 RESID 124 (Y): HA 3.614 3.614 3.856 -0.242 RESID 124 (Y): CA 63.184 63.184 60.581 2.603 RESID 124 (Y): CB 37.897 37.897 37.533 0.364 RESID 124 (Y): H 8.162 8.162 7.886 0.276 RESID 125 (Q): N 115.988 115.988 116.991 -1.003 RESID 125 (Q): HA 3.875 3.875 3.641 0.234 RESID 125 (Q): CA 58.620 58.620 58.624 -0.004 RESID 125 (Q): CB 28.137 28.137 27.862 0.275 RESID 125 (Q): H 7.510 7.510 7.825 -0.315 RESID 126 (R): N 118.626 118.626 119.048 -0.422 RESID 126 (R): HA 3.933 3.933 4.031 -0.098 RESID 126 (R): CA 59.817 59.817 58.773 1.044 RESID 126 (R): CB 31.092 31.092 30.134 0.958 RESID 126 (R): H 8.139 8.139 7.355 0.784 RESID 127 (C): N 116.985 116.985 118.044 -1.059 RESID 127 (C): HA 3.889 3.889 3.817 0.072 RESID 127 (C): CA 63.963 63.963 62.886 1.077 RESID 127 (C): CB 27.766 27.766 26.969 0.797 RESID 127 (C): H 8.097 8.097 7.591 0.505 RESID 128 (M): N 120.493 120.493 118.115 2.378 RESID 128 (M): HA 3.989 3.989 3.823 0.166 RESID 128 (M): CA 58.420 58.420 58.674 -0.254 RESID 128 (M): CB 31.539 31.539 31.515 0.024 RESID 128 (M): H 8.163 8.163 7.872 0.291 RESID 129 (M): N 115.583 115.583 116.525 -0.942 RESID 129 (M): HA 4.211 4.211 4.363 -0.152 RESID 129 (M): CA 56.677 56.677 57.520 -0.843 RESID 129 (M): CB 31.951 31.951 32.320 -0.369 RESID 129 (M): H 7.723 7.723 7.363 0.360 RESID 130 (A): N 121.061 121.061 121.515 -0.454 RESID 130 (A): HA 3.908 3.908 3.853 0.055 RESID 130 (A): CA 53.080 53.080 54.253 -1.173 RESID 130 (A): CB 16.504 16.504 18.004 -1.500 RESID 130 (A): H 7.458 7.458 7.676 -0.218 RESID 131 (Q): N 114.560 114.560 115.948 -1.388 RESID 131 (Q): HA 4.006 4.006 4.131 -0.126 RESID 131 (Q): CA 56.803 56.803 57.753 -0.950 RESID 131 (Q): CB 29.105 29.105 28.809 0.296 RESID 131 (Q): H 7.214 7.214 7.234 -0.020 RESID 132 (Y): N 117.856 117.856 117.264 0.592 RESID 132 (Y): HA 4.642 4.642 4.751 -0.109 RESID 132 (Y): CA 57.558 57.558 55.374 2.183 RESID 132 (Y): CB 38.312 38.312 37.001 1.311 RESID 132 (Y): H 7.545 7.545 7.294 0.251 N HA C CA CB H RESID 3 (H): -2.223 -0.291 ----- ----- -3.743 -0.129 RESID 4 (H): -3.663 0.008 ----- -1.386 -2.429 -0.318 RESID 5 (H): 0.670 0.544 ----- -1.514 0.784 0.042 RESID 6 (H): 0.693 -0.103 ----- -0.560 -2.197 1.362 RESID 7 (H): 1.545 0.079 ----- -0.917 1.046 0.422 RESID 8 (H): 2.423 0.087 ----- -0.137 -1.543 0.938 RESID 9 (S): 1.197 0.002 ----- -1.466 0.262 0.437 RESID 10 (H): -5.077 0.152 ----- ----- ----- 0.118 RESID 11 (M): 3.371 0.183 ----- -2.402 0.899 -0.081 RESID 12 (N): 5.318 -0.120 ----- 0.375 -0.449 0.425 RESID 13 (P): ----- 0.046 ----- -1.196 -0.530 ----- RESID 14 (D): 3.375 -0.120 ----- 0.152 -1.877 0.594 RESID 15 (L): -2.718 0.043 ----- -1.296 -0.584 -0.593 RESID 16 (A): 2.083 0.008 ----- -0.898 -0.784 0.342 RESID 17 (L): 3.482 -0.245 ----- -0.987 -0.654 0.214 RESID 18 (M): 0.076 -0.052 ----- -0.434 0.463 0.375 RESID 19 (V): 0.090 0.071 ----- -1.650 0.080 0.337 RESID 20 (K): 4.712 -0.072 ----- -1.279 0.429 0.480 RESID 21 (N): -0.077 0.133 ----- -2.136 -0.491 0.261 RESID 22 (K): 1.900 -0.218 ----- -0.109 0.067 0.766 RESID 23 (G): -0.048 ----- ----- 1.078 ----- 0.316 RESID 24 (N): -0.145 0.139 ----- -0.592 -1.337 0.258 RESID 25 (E): 0.381 0.009 ----- -0.178 -0.127 0.518 RESID 26 (C): -1.403 0.078 ----- -0.419 0.281 0.117 RESID 27 (F): 1.130 -0.809 ----- 0.677 1.175 1.064 RESID 28 (Q): 0.340 0.029 ----- 0.402 -0.073 0.668 RESID 29 (K): -1.586 -0.036 ----- 0.586 0.221 -0.045 RESID 30 (G): -0.156 ----- ----- -0.172 ----- -0.156 RESID 31 (D): -1.505 -0.218 ----- -3.342 -2.268 0.060 RESID 32 (Y): -4.330 -1.190 ----- 0.091 ----- -1.568 RESID 33 (P): ----- -0.213 ----- 0.616 -0.676 ----- RESID 34 (Q): -2.913 0.020 ----- -0.485 0.952 -1.476 RESID 35 (A): 0.329 -0.077 ----- 0.892 0.438 -0.044 RESID 36 (M): -1.349 -0.247 ----- 0.957 -1.501 0.661 RESID 37 (K): 3.625 -0.146 ----- -0.148 0.161 0.058 RESID 38 (H): -0.577 0.037 ----- -0.193 -1.874 0.052 RESID 39 (Y): 0.775 0.079 ----- -0.685 -1.144 1.027 RESID 40 (T): -0.385 -0.013 ----- -0.052 0.154 0.495 RESID 41 (E): 1.333 -0.045 ----- -0.614 -0.414 -0.164 RESID 42 (A): 1.058 -0.207 ----- 0.799 -0.117 1.024 RESID 43 (I): 4.121 -0.508 ----- 1.161 0.668 0.591 RESID 44 (K): -0.792 -0.170 ----- 0.897 -0.168 -0.195 RESID 45 (R): -2.442 -0.131 ----- 0.021 -0.782 -0.437 RESID 46 (N): -0.172 -0.096 ----- -0.154 -0.992 -0.326 RESID 47 (P): ----- 0.118 ----- 0.165 -0.278 ----- RESID 48 (K): 2.034 0.224 ----- -1.174 -0.650 0.026 RESID 49 (D): -2.124 0.129 ----- -1.272 -1.314 -0.134 RESID 50 (A): -0.692 -0.326 ----- 0.792 1.093 -0.235 RESID 51 (K): -5.228 -0.302 ----- 1.361 -0.058 0.281 RESID 52 (L): -3.428 -0.171 ----- -0.849 1.120 -0.673 RESID 53 (Y): -0.554 -0.309 ----- 0.700 0.344 -0.439 RESID 54 (S): -1.927 -0.265 ----- -0.116 -0.353 -0.648 RESID 55 (N): -1.186 -0.341 ----- 0.313 -1.580 0.101 RESID 56 (R): 1.863 0.550 ----- 3.263 -0.226 0.987 RESID 57 (A): 2.020 0.153 ----- 0.995 1.607 0.554 RESID 58 (A): 0.903 0.066 ----- 0.606 -0.246 -0.085 RESID 59 (C): -0.928 0.087 ----- 2.164 -0.001 0.265 RESID 60 (Y): -0.719 0.189 ----- 0.530 0.921 0.504 RESID 61 (T): 4.464 1.284 ----- 2.117 -0.196 0.951 RESID 62 (K): 1.811 -0.334 ----- -1.109 -1.409 -0.133 RESID 63 (L): -1.380 -0.154 ----- -1.099 -0.829 -0.162 RESID 64 (L): -1.395 -1.348 ----- -1.457 -1.959 -0.208 RESID 65 (E): 0.448 -0.079 ----- -1.815 -0.252 -0.165 RESID 66 (F): -2.252 -0.092 ----- -1.211 -0.480 -1.110 RESID 67 (Q): -0.509 -0.076 ----- -0.076 -0.974 -0.025 RESID 68 (L): 0.124 -0.094 ----- 0.430 -2.620 -0.472 RESID 69 (A): -0.293 -0.077 ----- 0.809 0.026 0.086 RESID 70 (L): -0.904 -0.235 ----- 1.112 -1.058 0.419 RESID 71 (K): 1.506 0.101 ----- -0.216 ----- -0.092 RESID 72 (D): 1.376 0.167 ----- -0.460 -1.361 -0.957 RESID 73 (C): 1.616 -0.356 ----- 4.035 -0.416 0.667 RESID 74 (E): -3.656 -0.224 ----- -0.398 -0.969 0.131 RESID 75 (E): 1.971 -0.246 ----- 0.580 -2.916 -0.534 RESID 76 (C): -0.260 0.162 ----- 1.093 -1.153 0.032 RESID 77 (I): -1.527 -0.605 ----- 0.606 0.598 0.408 RESID 78 (Q): -1.013 -0.179 ----- 0.181 -0.326 0.129 RESID 79 (L): 0.392 -0.109 ----- 0.304 1.184 0.721 RESID 80 (E): 0.285 0.056 ----- 0.447 -0.116 0.607 RESID 81 (P): ----- 0.140 ----- 0.196 -0.811 ----- RESID 82 (T): -2.639 0.191 ----- 0.913 0.148 0.549 RESID 83 (F): 1.969 0.743 ----- -1.274 -0.341 0.377 RESID 84 (I): 8.920 0.449 ----- 0.789 -0.328 0.923 RESID 85 (K): -4.972 0.330 ----- -2.343 -0.014 -2.202 RESID 86 (G): -3.153 ----- ----- 1.328 ----- -1.675 RESID 87 (Y): -5.124 -0.346 ----- 1.558 0.816 -0.600 RESID 88 (T): -6.766 0.212 ----- -0.811 -2.092 0.528 RESID 89 (R): 2.400 -0.195 ----- 1.105 -0.291 0.596 RESID 90 (K): 2.629 -0.259 ----- 0.686 ----- -0.778 RESID 91 (A): 0.629 -0.626 ----- -0.031 -2.950 0.275 RESID 92 (A): -2.713 0.035 ----- 0.005 -0.625 -0.147 RESID 93 (A): 1.313 -0.388 ----- 0.395 -2.270 -0.031 RESID 94 (L): -1.317 0.247 ----- -0.049 0.365 -0.479 RESID 95 (E): 1.824 -0.647 ----- -0.571 -0.171 0.674 RESID 96 (A): 5.103 -0.126 ----- 0.520 -0.906 0.316 RESID 97 (M): -1.131 -0.700 ----- 2.011 1.638 -0.207 RESID 98 (K): -1.311 -0.582 ----- -0.548 -1.093 0.131 RESID 99 (D): -0.229 0.097 ----- -2.607 -1.432 -0.176 RESID 100 (Y): -1.931 -0.281 ----- 1.841 0.628 -0.104 RESID 101 (T): 4.954 -0.051 ----- 1.054 -0.865 0.135 RESID 102 (K): 1.130 -0.337 ----- 2.090 -0.585 -0.176 RESID 103 (A): -3.249 -0.368 ----- 0.261 0.315 0.031 RESID 104 (M): 2.566 -0.478 ----- 2.223 1.485 0.086 RESID 105 (D): -3.352 0.025 ----- -0.842 -0.550 -0.541 RESID 106 (V): 0.878 0.294 ----- 0.399 -1.096 0.354 RESID 107 (Y): 1.996 0.237 ----- 1.283 0.520 0.748 RESID 108 (Q): -1.883 0.582 ----- 0.541 0.367 1.070 RESID 109 (K): 2.324 -0.050 ----- 0.974 -0.799 -0.291 RESID 110 (A): -3.392 -0.494 ----- -0.218 -0.790 -0.164 RESID 111 (L): 0.483 -0.141 ----- -0.613 0.055 -0.184 RESID 112 (D): 0.212 -0.151 ----- -0.607 -1.866 0.440 RESID 113 (L): 1.915 -0.179 ----- 0.545 -0.752 0.113 RESID 114 (D): 0.507 -0.275 ----- -0.380 -2.279 0.117 RESID 115 (S): 1.228 0.120 ----- -1.349 -0.082 -0.002 RESID 116 (S): -1.033 0.216 ----- -2.739 0.945 -0.004 RESID 117 (C): 4.252 -0.194 ----- 0.540 -1.047 -0.468 RESID 118 (K): -15.664 0.071 ----- -0.269 1.104 0.453 RESID 119 (E): -0.906 0.081 ----- -0.028 0.680 0.568 RESID 120 (A): -0.951 0.201 ----- -1.579 -0.423 -0.902 RESID 121 (A): 1.888 -0.223 ----- -0.168 -0.831 0.519 RESID 122 (D): 0.075 -0.066 ----- -1.276 -1.724 0.635 RESID 123 (G): 1.411 ----- ----- -0.346 ----- -0.186 RESID 124 (Y): -0.317 -0.242 ----- 2.603 0.364 0.276 RESID 125 (Q): -1.003 0.234 ----- -0.004 0.275 -0.315 RESID 126 (R): -0.422 -0.098 ----- 1.044 0.958 0.784 RESID 127 (C): -1.059 0.072 ----- 1.077 0.797 0.505 RESID 128 (M): 2.378 0.166 ----- -0.254 0.024 0.291 RESID 129 (M): -0.942 -0.152 ----- -0.843 -0.369 0.360 RESID 130 (A): -0.454 0.055 ----- -1.173 -1.500 -0.218 RESID 131 (Q): -1.388 -0.126 ----- -0.950 0.296 -0.020 RESID 132 (Y): 0.592 -0.109 ----- 2.183 1.311 0.251 DATA CS_STAT_INFO N RMS: 2.785 ppm Count: 127 Average Difference: 0.090 +/- 2.794 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 136 Average Difference: 0.103 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 129 Average Difference: -0.007 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 122 Average Difference: 0.404 +/- 1.050 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 127 Average Difference: -0.093 +/- 0.567 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 109.169 0.817 RESID 2 (G): CA 44.810 44.810 45.199 -0.389 RESID 2 (G): H 8.520 8.520 8.509 0.011 RESID 3 (H): N 117.442 117.442 122.234 -4.792 RESID 3 (H): HA 4.620 4.620 4.683 -0.063 RESID 3 (H): CB 28.428 28.428 28.780 -0.352 RESID 3 (H): H 8.406 8.406 8.509 -0.103 RESID 4 (H): N 118.932 118.932 118.935 -0.003 RESID 4 (H): HA 4.628 4.628 4.719 -0.091 RESID 4 (H): CA 54.907 54.907 55.479 -0.572 RESID 4 (H): CB 28.198 28.198 32.067 -3.869 RESID 4 (H): H 8.552 8.552 8.256 0.296 RESID 5 (H): N 119.580 119.580 121.449 -1.869 RESID 5 (H): HA 4.648 4.648 4.746 -0.098 RESID 5 (H): CA 55.133 55.133 55.984 -0.852 RESID 5 (H): CB 28.761 28.761 31.513 -2.752 RESID 5 (H): H 8.615 8.615 8.721 -0.106 RESID 6 (H): N 121.369 121.369 119.124 2.245 RESID 6 (H): HA 4.648 4.648 4.624 0.024 RESID 6 (H): CA 54.949 54.949 56.355 -1.406 RESID 6 (H): CB 29.100 29.100 30.488 -1.388 RESID 6 (H): H 8.732 8.732 8.758 -0.026 RESID 7 (H): N 120.276 120.276 117.970 2.306 RESID 7 (H): HA 4.642 4.642 4.517 0.125 RESID 7 (H): CA 55.147 55.147 56.306 -1.159 RESID 7 (H): CB 28.825 28.825 30.228 -1.403 RESID 7 (H): H 8.708 8.708 8.584 0.124 RESID 8 (H): N 120.007 120.007 120.175 -0.168 RESID 8 (H): HA 4.696 4.696 4.499 0.197 RESID 8 (H): CA 54.861 54.861 55.743 -0.882 RESID 8 (H): CB 28.696 28.696 30.098 -1.401 RESID 8 (H): H 8.708 8.708 8.421 0.287 RESID 9 (S): N 117.977 117.977 116.464 1.513 RESID 9 (S): HA 4.404 4.404 4.000 0.404 RESID 9 (S): CA 57.718 57.718 58.166 -0.448 RESID 9 (S): CB 63.246 63.246 64.061 -0.815 RESID 9 (S): H 8.535 8.535 8.331 0.204 RESID 10 (H): N 120.441 120.441 121.012 -0.571 RESID 10 (H): HA 4.695 4.695 4.341 0.353 RESID 10 (H): H 8.744 8.744 8.498 0.246 RESID 11 (M): N 122.004 122.004 118.756 3.248 RESID 11 (M): HA 4.427 4.427 4.302 0.125 RESID 11 (M): CA 54.665 54.665 56.944 -2.279 RESID 11 (M): CB 32.913 32.913 32.553 0.360 RESID 11 (M): H 8.443 8.443 8.389 0.054 RESID 12 (N): N 121.852 121.852 117.688 4.164 RESID 12 (N): HA 4.937 4.937 4.799 0.138 RESID 12 (N): CA 51.380 51.380 52.069 -0.689 RESID 12 (N): CB 38.313 38.313 38.640 -0.327 RESID 12 (N): H 8.631 8.631 7.938 0.693 RESID 13 (P): HA 4.360 4.360 4.213 0.147 RESID 13 (P): CA 63.149 63.149 64.606 -1.457 RESID 13 (P): CB 31.752 31.752 32.226 -0.474 RESID 14 (D): N 119.643 119.643 116.451 3.192 RESID 14 (D): HA 4.543 4.543 4.629 -0.086 RESID 14 (D): CA 54.028 54.028 53.851 0.177 RESID 14 (D): CB 39.762 39.762 42.173 -2.411 RESID 14 (D): H 8.344 8.344 7.695 0.649 RESID 15 (L): N 123.333 123.333 125.071 -1.738 RESID 15 (L): HA 4.149 4.149 4.074 0.075 RESID 15 (L): CA 56.443 56.443 57.709 -1.266 RESID 15 (L): CB 41.376 41.376 41.803 -0.428 RESID 15 (L): H 8.119 8.119 9.165 -1.046 RESID 16 (A): N 121.879 121.879 120.596 1.283 RESID 16 (A): HA 4.114 4.114 4.181 -0.067 RESID 16 (A): CA 53.370 53.370 54.678 -1.308 RESID 16 (A): CB 18.048 18.048 18.453 -0.405 RESID 16 (A): H 8.212 8.212 8.032 0.180 RESID 17 (L): N 118.990 118.990 113.865 5.125 RESID 17 (L): HA 4.139 4.139 4.592 -0.453 RESID 17 (L): CA 56.109 56.109 56.611 -0.502 RESID 17 (L): CB 41.376 41.376 42.198 -0.822 RESID 17 (L): H 7.719 7.719 7.521 0.198 RESID 18 (M): N 118.534 118.534 118.866 -0.332 RESID 18 (M): HA 4.274 4.274 4.393 -0.119 RESID 18 (M): CA 56.497 56.497 56.579 -0.082 RESID 18 (M): CB 31.787 31.787 31.308 0.478 RESID 18 (M): H 7.996 7.996 7.657 0.339 RESID 19 (V): N 119.243 119.243 120.033 -0.790 RESID 19 (V): HA 3.833 3.833 3.729 0.104 RESID 19 (V): CA 63.734 63.734 66.224 -2.490 RESID 19 (V): CB 31.656 31.656 31.455 0.201 RESID 19 (V): H 7.915 7.915 7.694 0.221 RESID 20 (K): N 123.321 123.321 116.852 6.469 RESID 20 (K): HA 3.977 3.977 4.239 -0.262 RESID 20 (K): CA 58.343 58.343 59.201 -0.858 RESID 20 (K): CB 31.996 31.996 31.963 0.033 RESID 20 (K): H 8.139 8.139 8.217 -0.078 RESID 21 (N): N 118.732 118.732 120.240 -1.508 RESID 21 (N): HA 4.578 4.578 4.559 0.019 RESID 21 (N): CA 54.240 54.240 56.076 -1.836 RESID 21 (N): CB 37.739 37.739 38.356 -0.617 RESID 21 (N): H 8.349 8.349 7.756 0.593 RESID 22 (K): N 121.941 121.941 119.841 2.100 RESID 22 (K): HA 4.024 4.024 4.401 -0.377 RESID 22 (K): CA 58.310 58.310 58.365 -0.055 RESID 22 (K): CB 31.519 31.519 31.500 0.019 RESID 22 (K): H 8.185 8.185 7.832 0.352 RESID 23 (G): N 107.792 107.792 108.680 -0.888 RESID 23 (G): CA 47.766 47.766 46.829 0.937 RESID 23 (G): H 8.336 8.336 8.023 0.313 RESID 24 (N): N 120.049 120.049 120.997 -0.948 RESID 24 (N): HA 4.584 4.584 4.781 -0.197 RESID 24 (N): CA 55.201 55.201 55.827 -0.626 RESID 24 (N): CB 37.570 37.570 38.399 -0.829 RESID 24 (N): H 8.337 8.337 8.178 0.159 RESID 25 (E): N 121.510 121.510 120.811 0.699 RESID 25 (E): HA 4.047 4.047 4.155 -0.108 RESID 25 (E): CA 58.976 58.976 59.270 -0.293 RESID 25 (E): CB 29.103 29.103 29.393 -0.290 RESID 25 (E): H 8.366 8.366 7.870 0.496 RESID 26 (C): N 116.512 116.512 118.326 -1.814 RESID 26 (C): HA 4.102 4.102 4.195 -0.093 RESID 26 (C): CA 63.004 63.004 63.179 -0.175 RESID 26 (C): CB 26.256 26.256 26.812 -0.556 RESID 26 (C): H 8.092 8.092 7.980 0.112 RESID 27 (F): N 122.066 122.066 121.235 0.831 RESID 27 (F): HA 3.752 3.752 4.495 -0.743 RESID 27 (F): CA 61.480 61.480 60.338 1.142 RESID 27 (F): CB 39.902 39.902 39.071 0.831 RESID 27 (F): H 8.756 8.756 8.253 0.503 RESID 28 (Q): N 119.430 119.430 119.539 -0.109 RESID 28 (Q): HA 4.016 4.016 4.029 -0.013 RESID 28 (Q): CA 58.125 58.125 57.843 0.282 RESID 28 (Q): CB 28.210 28.210 28.318 -0.108 RESID 28 (Q): H 8.574 8.574 8.022 0.552 RESID 29 (K): N 116.011 116.011 117.424 -1.413 RESID 29 (K): HA 4.244 4.244 4.289 -0.045 RESID 29 (K): CA 56.098 56.098 55.708 0.390 RESID 29 (K): CB 32.536 32.536 32.458 0.078 RESID 29 (K): H 7.410 7.410 7.568 -0.158 RESID 30 (G): N 107.636 107.636 107.506 0.130 RESID 30 (G): CA 44.583 44.583 44.826 -0.243 RESID 30 (G): H 7.566 7.566 7.733 -0.167 RESID 31 (D): N 120.587 120.587 123.126 -2.539 RESID 31 (D): HA 4.668 4.668 4.717 -0.049 RESID 31 (D): CA 51.041 51.041 54.665 -3.624 RESID 31 (D): CB 38.718 38.718 39.868 -1.150 RESID 31 (D): H 7.826 7.826 7.714 0.112 RESID 32 (Y): N 120.190 120.190 125.350 -5.160 RESID 32 (Y): HA 3.772 3.772 4.662 -0.890 RESID 32 (Y): CA 62.254 62.254 62.556 -0.301 RESID 32 (Y): H 7.313 7.313 8.270 -0.957 RESID 33 (P): HA 4.220 4.220 4.257 -0.037 RESID 33 (P): CA 66.355 66.355 65.922 0.433 RESID 33 (P): CB 31.287 31.287 31.576 -0.289 RESID 34 (Q): N 115.797 115.797 117.183 -1.386 RESID 34 (Q): HA 3.925 3.925 3.973 -0.048 RESID 34 (Q): CA 58.164 58.164 58.349 -0.185 RESID 34 (Q): CB 28.378 28.378 27.619 0.759 RESID 34 (Q): H 7.278 7.278 8.684 -1.406 RESID 35 (A): N 121.852 121.852 122.079 -0.227 RESID 35 (A): HA 4.072 4.072 2.702 1.370 RESID 35 (A): CA 55.597 55.597 54.537 1.060 RESID 35 (A): CB 18.545 18.545 17.795 0.750 RESID 35 (A): H 8.376 8.376 7.644 0.732 RESID 36 (M): N 116.867 116.867 117.475 -0.608 RESID 36 (M): HA 3.887 3.887 4.048 -0.161 RESID 36 (M): CA 59.400 59.400 57.259 2.141 RESID 36 (M): CB 30.626 30.626 31.722 -1.096 RESID 36 (M): H 8.538 8.538 7.553 0.985 RESID 37 (K): N 122.037 122.037 119.450 2.587 RESID 37 (K): HA 3.912 3.912 3.923 -0.011 RESID 37 (K): CA 59.225 59.225 59.615 -0.391 RESID 37 (K): CB 32.196 32.196 32.257 -0.061 RESID 37 (K): H 7.599 7.599 7.648 -0.049 RESID 38 (H): N 117.718 117.718 116.620 1.098 RESID 38 (H): HA 4.635 4.635 4.515 0.120 RESID 38 (H): CA 58.000 58.000 57.832 0.168 RESID 38 (H): CB 28.000 28.000 29.514 -1.514 RESID 38 (H): H 7.908 7.908 7.604 0.304 RESID 39 (Y): N 118.987 118.987 120.040 -1.053 RESID 39 (Y): HA 4.465 4.465 4.407 0.058 RESID 39 (Y): CA 60.253 60.253 59.766 0.487 RESID 39 (Y): CB 36.791 36.791 37.036 -0.245 RESID 39 (Y): H 9.156 9.156 7.993 1.163 RESID 40 (T): N 117.147 117.147 116.068 1.079 RESID 40 (T): HA 3.872 3.872 3.880 -0.008 RESID 40 (T): CA 67.449 67.449 67.014 0.435 RESID 40 (T): CB 68.728 68.728 68.502 0.226 RESID 40 (T): H 8.476 8.476 7.735 0.741 RESID 41 (E): N 122.067 122.067 120.394 1.673 RESID 41 (E): HA 3.979 3.979 4.188 -0.209 RESID 41 (E): CA 58.745 58.745 58.450 0.295 RESID 41 (E): CB 28.723 28.723 29.084 -0.361 RESID 41 (E): H 7.762 7.762 7.730 0.032 RESID 42 (A): N 122.040 122.040 121.605 0.435 RESID 42 (A): HA 3.969 3.969 4.161 -0.192 RESID 42 (A): CA 55.169 55.169 54.394 0.775 RESID 42 (A): CB 18.370 18.370 18.846 -0.476 RESID 42 (A): H 8.191 8.191 7.442 0.749 RESID 43 (I): N 122.662 122.662 117.890 4.772 RESID 43 (I): HA 3.316 3.316 3.909 -0.593 RESID 43 (I): CA 64.598 64.598 63.615 0.983 RESID 43 (I): CB 38.487 38.487 37.798 0.689 RESID 43 (I): H 8.427 8.427 7.568 0.859 RESID 44 (K): N 117.349 117.349 117.532 -0.183 RESID 44 (K): HA 3.941 3.941 4.072 -0.131 RESID 44 (K): CA 58.701 58.701 57.483 1.218 RESID 44 (K): CB 31.991 31.991 32.032 -0.041 RESID 44 (K): H 7.473 7.473 7.450 0.023 RESID 45 (R): N 114.723 114.723 115.958 -1.235 RESID 45 (R): HA 4.173 4.173 4.412 -0.239 RESID 45 (R): CA 57.406 57.406 56.665 0.741 RESID 45 (R): CB 30.337 30.337 31.346 -1.008 RESID 45 (R): H 7.150 7.150 7.305 -0.155 RESID 46 (N): N 115.919 115.919 116.596 -0.677 RESID 46 (N): HA 5.073 5.073 5.154 -0.081 RESID 46 (N): CA 51.157 51.157 51.497 -0.340 RESID 46 (N): CB 38.631 38.631 39.773 -1.142 RESID 46 (N): H 7.885 7.885 8.091 -0.206 RESID 47 (P): HA 4.732 4.732 4.589 0.143 RESID 47 (P): CA 64.205 64.205 64.491 -0.286 RESID 47 (P): CB 31.954 31.954 32.242 -0.288 RESID 48 (K): N 118.494 118.494 117.656 0.838 RESID 48 (K): HA 4.635 4.635 4.265 0.370 RESID 48 (K): CA 55.000 55.000 56.369 -1.369 RESID 48 (K): CB 31.427 31.427 31.804 -0.377 RESID 48 (K): H 8.154 8.154 8.345 -0.191 RESID 49 (D): N 119.387 119.387 120.267 -0.880 RESID 49 (D): HA 4.690 4.690 4.561 0.129 RESID 49 (D): CA 52.878 52.878 53.229 -0.351 RESID 49 (D): CB 40.026 40.026 40.752 -0.726 RESID 49 (D): H 7.317 7.317 7.463 -0.146 RESID 50 (A): N 128.206 128.206 129.657 -1.451 RESID 50 (A): HA 4.041 4.041 3.946 0.095 RESID 50 (A): CA 55.564 55.564 55.104 0.460 RESID 50 (A): CB 20.090 20.090 18.882 1.208 RESID 50 (A): H 8.466 8.466 7.865 0.601 RESID 51 (K): N 113.628 113.628 116.441 -2.813 RESID 51 (K): HA 3.877 3.877 3.342 0.535 RESID 51 (K): CA 59.314 59.314 58.171 1.143 RESID 51 (K): CB 31.320 31.320 30.924 0.396 RESID 51 (K): H 7.985 7.985 7.799 0.186 RESID 52 (L): N 117.207 117.207 120.537 -3.330 RESID 52 (L): HA 3.672 3.672 3.933 -0.261 RESID 52 (L): CA 57.278 57.278 56.781 0.497 RESID 52 (L): CB 42.092 42.092 41.219 0.873 RESID 52 (L): H 7.323 7.323 7.319 0.004 RESID 53 (Y): N 116.167 116.167 118.098 -1.931 RESID 53 (Y): HA 3.878 3.878 4.079 -0.201 RESID 53 (Y): CA 61.573 61.573 61.505 0.068 RESID 53 (Y): CB 38.147 38.147 37.739 0.408 RESID 53 (Y): H 6.955 6.955 7.566 -0.611 RESID 54 (S): N 112.799 112.799 114.102 -1.303 RESID 54 (S): HA 3.976 3.976 4.359 -0.383 RESID 54 (S): CA 61.200 61.200 60.003 1.197 RESID 54 (S): CB 62.184 62.184 62.599 -0.415 RESID 54 (S): H 7.661 7.661 7.933 -0.272 RESID 55 (N): N 119.126 119.126 120.510 -1.384 RESID 55 (N): HA 4.099 4.099 4.143 -0.044 RESID 55 (N): CA 55.241 55.241 55.641 -0.400 RESID 55 (N): CB 36.277 36.277 37.418 -1.141 RESID 55 (N): H 7.729 7.729 7.761 -0.032 RESID 56 (R): N 122.589 122.589 119.694 2.895 RESID 56 (R): HA 4.133 4.133 3.670 0.463 RESID 56 (R): CA 61.560 61.560 59.158 2.402 RESID 56 (R): CB 29.069 29.069 29.633 -0.564 RESID 56 (R): H 8.329 8.329 7.917 0.412 RESID 57 (A): N 122.569 122.569 121.686 0.883 RESID 57 (A): HA 4.260 4.260 4.188 0.072 RESID 57 (A): CA 56.075 56.075 54.925 1.150 RESID 57 (A): CB 19.889 19.889 18.222 1.667 RESID 57 (A): H 8.857 8.857 7.883 0.974 RESID 58 (A): N 120.015 120.015 119.987 0.028 RESID 58 (A): HA 4.083 4.083 4.065 0.018 RESID 58 (A): CA 55.050 55.050 54.698 0.352 RESID 58 (A): CB 17.824 17.824 18.210 -0.386 RESID 58 (A): H 7.574 7.574 7.716 -0.142 RESID 59 (C): N 117.074 117.074 116.133 0.941 RESID 59 (C): HA 4.062 4.062 4.384 -0.322 RESID 59 (C): CA 63.245 63.245 62.964 0.281 RESID 59 (C): CB 26.827 26.827 26.979 -0.152 RESID 59 (C): H 7.523 7.523 7.301 0.222 RESID 60 (Y): N 118.554 118.554 120.441 -1.887 RESID 60 (Y): HA 4.287 4.287 4.060 0.227 RESID 60 (Y): CA 60.904 60.904 60.160 0.744 RESID 60 (Y): CB 38.277 38.277 37.094 1.183 RESID 60 (Y): H 8.684 8.684 8.326 0.358 RESID 61 (T): N 116.951 116.951 112.673 4.278 RESID 61 (T): HA 4.264 4.264 2.725 1.539 RESID 61 (T): CA 67.645 67.645 65.410 2.235 RESID 61 (T): CB 67.784 67.784 68.297 -0.513 RESID 61 (T): H 8.572 8.572 8.074 0.498 RESID 62 (K): N 122.578 122.578 121.158 1.420 RESID 62 (K): HA 3.924 3.924 4.242 -0.318 RESID 62 (K): CA 57.206 57.206 57.788 -0.582 RESID 62 (K): CB 30.794 30.794 32.031 -1.237 RESID 62 (K): H 7.410 7.410 7.849 -0.439 RESID 63 (L): N 117.404 117.404 119.209 -1.805 RESID 63 (L): HA 4.216 4.216 4.287 -0.071 RESID 63 (L): CA 54.045 54.045 55.220 -1.175 RESID 63 (L): CB 41.643 41.643 42.570 -0.927 RESID 63 (L): H 7.397 7.397 7.679 -0.282 RESID 64 (L): N 113.668 113.668 115.069 -1.401 RESID 64 (L): HA 2.970 2.970 4.253 -1.283 RESID 64 (L): CA 54.818 54.818 56.233 -1.415 RESID 64 (L): CB 37.251 37.251 39.042 -1.791 RESID 64 (L): H 7.457 7.457 7.614 -0.157 RESID 65 (E): N 120.636 120.636 119.916 0.720 RESID 65 (E): HA 4.403 4.403 4.449 -0.046 RESID 65 (E): CA 53.230 53.230 54.829 -1.599 RESID 65 (E): CB 27.090 27.090 27.253 -0.163 RESID 65 (E): H 8.085 8.085 8.315 -0.230 RESID 66 (F): N 118.292 118.292 120.544 -2.252 RESID 66 (F): HA 4.026 4.026 4.080 -0.054 RESID 66 (F): CA 60.989 60.989 62.271 -1.282 RESID 66 (F): CB 38.283 38.283 38.779 -0.495 RESID 66 (F): H 6.812 6.812 7.691 -0.879 RESID 67 (Q): N 117.166 117.166 117.660 -0.494 RESID 67 (Q): HA 3.983 3.983 4.039 -0.056 RESID 67 (Q): CA 58.678 58.678 58.713 -0.035 RESID 67 (Q): CB 26.844 26.844 27.877 -1.033 RESID 67 (Q): H 8.589 8.589 8.576 0.013 RESID 68 (L): N 119.871 119.871 119.385 0.486 RESID 68 (L): HA 3.766 3.766 3.982 -0.216 RESID 68 (L): CA 57.475 57.475 56.667 0.808 RESID 68 (L): CB 38.020 38.020 40.776 -2.756 RESID 68 (L): H 7.422 7.422 7.745 -0.323 RESID 69 (A): N 121.380 121.380 122.209 -0.829 RESID 69 (A): HA 4.133 4.133 4.287 -0.154 RESID 69 (A): CA 55.828 55.828 55.011 0.817 RESID 69 (A): CB 18.507 18.507 18.388 0.119 RESID 69 (A): H 7.871 7.871 7.711 0.160 RESID 70 (L): N 118.569 118.569 119.435 -0.866 RESID 70 (L): HA 3.814 3.814 3.875 -0.061 RESID 70 (L): CA 58.579 58.579 57.869 0.710 RESID 70 (L): CB 40.926 40.926 41.702 -0.776 RESID 70 (L): H 8.519 8.519 8.135 0.384 RESID 71 (K): N 119.700 119.700 117.465 2.235 RESID 71 (K): HA 3.977 3.977 4.216 -0.239 RESID 71 (K): CA 59.195 59.195 58.795 0.400 RESID 71 (K): H 7.619 7.619 7.498 0.121 RESID 72 (D): N 121.506 121.506 120.738 0.768 RESID 72 (D): HA 4.614 4.614 4.522 0.092 RESID 72 (D): CA 57.293 57.293 57.154 0.139 RESID 72 (D): CB 39.982 39.982 41.069 -1.087 RESID 72 (D): H 7.460 7.460 8.328 -0.868 RESID 73 (C): N 118.302 118.302 118.347 -0.045 RESID 73 (C): HA 3.834 3.834 4.165 -0.331 RESID 73 (C): CA 64.687 64.687 61.708 2.979 RESID 73 (C): CB 26.546 26.546 27.503 -0.957 RESID 73 (C): H 8.366 8.366 7.673 0.693 RESID 74 (E): N 117.660 117.660 119.542 -1.882 RESID 74 (E): HA 3.901 3.901 3.940 -0.039 RESID 74 (E): CA 58.213 58.213 59.352 -1.139 RESID 74 (E): CB 28.016 28.016 29.564 -1.548 RESID 74 (E): H 8.244 8.244 7.995 0.249 RESID 75 (E): N 119.807 119.807 117.828 1.979 RESID 75 (E): HA 3.893 3.893 4.128 -0.235 RESID 75 (E): CA 58.149 58.149 58.513 -0.364 RESID 75 (E): CB 26.674 26.674 29.558 -2.884 RESID 75 (E): H 7.394 7.394 7.995 -0.601 RESID 76 (C): N 118.342 118.342 118.910 -0.568 RESID 76 (C): HA 3.841 3.841 3.993 -0.152 RESID 76 (C): CA 64.303 64.303 61.410 2.893 RESID 76 (C): CB 26.371 26.371 26.320 0.051 RESID 76 (C): H 7.852 7.852 8.042 -0.190 RESID 77 (I): N 117.728 117.728 119.210 -1.482 RESID 77 (I): HA 3.480 3.480 4.193 -0.713 RESID 77 (I): CA 64.209 64.209 63.775 0.434 RESID 77 (I): CB 38.549 38.549 37.731 0.818 RESID 77 (I): H 7.897 7.897 7.370 0.527 RESID 78 (Q): N 117.037 117.037 118.124 -1.087 RESID 78 (Q): HA 3.905 3.905 4.099 -0.194 RESID 78 (Q): CA 58.214 58.214 58.123 0.091 RESID 78 (Q): CB 28.350 28.350 28.570 -0.220 RESID 78 (Q): H 7.655 7.655 7.619 0.036 RESID 79 (L): N 118.180 118.180 117.176 1.004 RESID 79 (L): HA 4.095 4.095 4.353 -0.258 RESID 79 (L): CA 56.515 56.515 55.480 1.036 RESID 79 (L): CB 44.044 44.044 42.937 1.107 RESID 79 (L): H 8.021 8.021 7.202 0.819 RESID 80 (E): N 117.250 117.250 118.631 -1.381 RESID 80 (E): HA 4.836 4.836 4.688 0.148 RESID 80 (E): CA 53.542 53.542 53.245 0.297 RESID 80 (E): CB 30.779 30.779 30.947 -0.168 RESID 80 (E): H 8.403 8.403 7.771 0.632 RESID 81 (P): HA 4.866 4.866 4.654 0.212 RESID 81 (P): CA 64.745 64.745 64.151 0.594 RESID 81 (P): CB 31.752 31.752 32.501 -0.748 RESID 82 (T): N 107.443 107.443 110.074 -2.631 RESID 82 (T): HA 4.607 4.607 4.449 0.158 RESID 82 (T): CA 61.139 61.139 60.662 0.477 RESID 82 (T): CB 68.785 68.785 69.126 -0.341 RESID 82 (T): H 8.129 8.129 7.869 0.260 RESID 83 (F): N 123.490 123.490 124.462 -0.972 RESID 83 (F): HA 5.130 5.130 4.579 0.551 RESID 83 (F): CA 55.712 55.712 56.365 -0.653 RESID 83 (F): CB 38.263 38.263 38.895 -0.632 RESID 83 (F): H 8.022 8.022 7.640 0.382 RESID 84 (I): N 131.837 131.837 127.630 4.207 RESID 84 (I): HA 3.950 3.950 3.716 0.234 RESID 84 (I): CA 64.230 64.230 64.844 -0.614 RESID 84 (I): CB 37.969 37.969 37.472 0.497 RESID 84 (I): H 8.955 8.955 7.809 1.146 RESID 85 (K): N 115.465 115.465 118.182 -2.717 RESID 85 (K): HA 4.458 4.458 3.950 0.508 RESID 85 (K): CA 56.336 56.336 57.888 -1.552 RESID 85 (K): CB 31.481 31.481 30.817 0.664 RESID 85 (K): H 6.000 6.000 7.570 -1.570 RESID 86 (G): N 103.958 103.958 107.650 -3.692 RESID 86 (G): CA 48.161 48.161 47.028 1.133 RESID 86 (G): H 6.966 6.966 7.117 -0.151 RESID 87 (Y): N 115.851 115.851 120.663 -4.812 RESID 87 (Y): HA 3.940 3.940 4.298 -0.358 RESID 87 (Y): CA 60.197 60.197 61.544 -1.347 RESID 87 (Y): CB 38.233 38.233 38.192 0.041 RESID 87 (Y): H 6.814 6.814 7.561 -0.747 RESID 88 (T): N 109.840 109.840 115.578 -5.738 RESID 88 (T): HA 4.328 4.328 4.100 0.228 RESID 88 (T): CA 66.353 66.353 66.400 -0.047 RESID 88 (T): CB 66.371 66.371 68.570 -2.199 RESID 88 (T): H 8.318 8.318 7.962 0.356 RESID 89 (R): N 121.855 121.855 120.409 1.446 RESID 89 (R): HA 4.077 4.077 4.419 -0.342 RESID 89 (R): CA 59.029 59.029 57.287 1.742 RESID 89 (R): CB 29.273 29.273 29.938 -0.664 RESID 89 (R): H 8.320 8.320 7.824 0.496 RESID 90 (K): N 124.436 124.436 121.221 3.215 RESID 90 (K): HA 3.929 3.929 4.043 -0.114 RESID 90 (K): CA 59.862 59.862 58.893 0.969 RESID 90 (K): H 7.379 7.379 8.172 -0.793 RESID 91 (A): N 121.179 121.179 119.793 1.386 RESID 91 (A): HA 3.492 3.492 3.869 -0.377 RESID 91 (A): CA 55.053 55.053 54.788 0.266 RESID 91 (A): CB 15.445 15.445 17.506 -2.061 RESID 91 (A): H 8.460 8.460 7.525 0.935 RESID 92 (A): N 118.165 118.165 121.403 -3.238 RESID 92 (A): HA 4.124 4.124 4.278 -0.154 RESID 92 (A): CA 54.867 54.867 54.697 0.170 RESID 92 (A): CB 18.020 18.020 18.542 -0.522 RESID 92 (A): H 7.871 7.871 7.802 0.069 RESID 93 (A): N 123.065 123.065 121.399 1.666 RESID 93 (A): HA 3.990 3.990 4.279 -0.289 RESID 93 (A): CA 55.337 55.337 54.603 0.734 RESID 93 (A): CB 16.621 16.621 18.559 -1.938 RESID 93 (A): H 7.649 7.649 7.652 -0.003 RESID 94 (L): N 117.762 117.762 120.161 -2.399 RESID 94 (L): HA 4.116 4.116 3.876 0.240 RESID 94 (L): CA 57.650 57.650 57.552 0.098 RESID 94 (L): CB 41.802 41.802 41.455 0.347 RESID 94 (L): H 7.847 7.847 8.351 -0.504 RESID 95 (E): N 121.139 121.139 119.500 1.639 RESID 95 (E): HA 3.355 3.355 4.122 -0.767 RESID 95 (E): CA 59.128 59.128 59.689 -0.561 RESID 95 (E): CB 29.393 29.393 29.760 -0.367 RESID 95 (E): H 8.971 8.971 8.332 0.639 RESID 96 (A): N 124.630 124.630 119.152 5.478 RESID 96 (A): HA 3.951 3.951 4.179 -0.228 RESID 96 (A): CA 54.572 54.572 53.532 1.040 RESID 96 (A): CB 17.359 17.359 18.651 -1.292 RESID 96 (A): H 7.890 7.890 7.660 0.230 RESID 97 (M): N 115.484 115.484 116.706 -1.222 RESID 97 (M): HA 3.714 3.714 4.510 -0.796 RESID 97 (M): CA 56.071 56.071 53.674 2.397 RESID 97 (M): CB 33.654 33.654 32.545 1.109 RESID 97 (M): H 7.155 7.155 7.451 -0.296 RESID 98 (K): N 112.882 112.882 115.349 -2.467 RESID 98 (K): HA 2.730 2.730 3.149 -0.419 RESID 98 (K): CA 56.752 56.752 57.587 -0.836 RESID 98 (K): CB 28.120 28.120 29.355 -1.235 RESID 98 (K): H 7.597 7.597 7.632 -0.035 RESID 99 (D): N 120.642 120.642 120.473 0.169 RESID 99 (D): HA 4.837 4.837 4.718 0.119 RESID 99 (D): CA 50.762 50.762 53.268 -2.506 RESID 99 (D): CB 37.679 37.679 39.048 -1.369 RESID 99 (D): H 7.888 7.888 7.998 -0.110 RESID 100 (Y): N 117.948 117.948 120.564 -2.616 RESID 100 (Y): HA 3.945 3.945 4.215 -0.270 RESID 100 (Y): CA 61.934 61.934 61.401 0.533 RESID 100 (Y): CB 37.639 37.639 36.925 0.714 RESID 100 (Y): H 6.984 6.984 7.222 -0.238 RESID 101 (T): N 113.752 113.752 111.857 1.895 RESID 101 (T): HA 4.008 4.008 4.015 -0.007 RESID 101 (T): CA 65.857 65.857 65.903 -0.046 RESID 101 (T): CB 67.689 67.689 68.025 -0.336 RESID 101 (T): H 8.543 8.543 8.369 0.174 RESID 102 (K): N 120.641 120.641 121.150 -0.509 RESID 102 (K): HA 4.142 4.142 4.646 -0.504 RESID 102 (K): CA 59.086 59.086 57.466 1.620 RESID 102 (K): CB 32.179 32.179 31.823 0.356 RESID 102 (K): H 7.348 7.348 7.717 -0.369 RESID 103 (A): N 120.302 120.302 123.728 -3.426 RESID 103 (A): HA 3.665 3.665 3.858 -0.193 RESID 103 (A): CA 55.656 55.656 55.174 0.482 RESID 103 (A): CB 18.889 18.889 18.414 0.475 RESID 103 (A): H 8.344 8.344 8.328 0.016 RESID 104 (M): N 116.430 116.430 117.125 -0.695 RESID 104 (M): HA 3.939 3.939 4.430 -0.491 RESID 104 (M): CA 61.020 61.020 59.989 1.031 RESID 104 (M): CB 33.904 33.904 32.478 1.426 RESID 104 (M): H 8.375 8.375 8.314 0.061 RESID 105 (D): N 117.449 117.449 119.424 -1.975 RESID 105 (D): HA 4.510 4.510 4.426 0.084 RESID 105 (D): CA 57.113 57.113 57.663 -0.550 RESID 105 (D): CB 40.209 40.209 40.479 -0.270 RESID 105 (D): H 7.319 7.319 7.861 -0.542 RESID 106 (V): N 121.168 121.168 119.922 1.246 RESID 106 (V): HA 3.750 3.750 3.911 -0.161 RESID 106 (V): CA 65.980 65.980 65.070 0.909 RESID 106 (V): CB 30.761 30.761 31.424 -0.663 RESID 106 (V): H 7.825 7.825 7.643 0.182 RESID 107 (Y): N 120.714 120.714 119.701 1.013 RESID 107 (Y): HA 4.271 4.271 4.154 0.117 RESID 107 (Y): CA 62.453 62.453 61.926 0.527 RESID 107 (Y): CB 38.154 38.154 37.344 0.810 RESID 107 (Y): H 9.215 9.215 8.502 0.713 RESID 108 (Q): N 117.293 117.293 118.610 -1.317 RESID 108 (Q): HA 3.833 3.833 3.884 -0.051 RESID 108 (Q): CA 58.702 58.702 58.821 -0.119 RESID 108 (Q): CB 28.245 28.245 28.226 0.019 RESID 108 (Q): H 8.605 8.605 7.738 0.867 RESID 109 (K): N 120.342 120.342 118.610 1.732 RESID 109 (K): HA 4.002 4.002 3.923 0.079 RESID 109 (K): CA 58.537 58.537 58.415 0.122 RESID 109 (K): CB 31.022 31.022 31.726 -0.704 RESID 109 (K): H 7.571 7.571 8.022 -0.451 RESID 110 (A): N 119.851 119.851 121.929 -2.078 RESID 110 (A): HA 3.779 3.779 3.972 -0.193 RESID 110 (A): CA 55.052 55.052 54.888 0.164 RESID 110 (A): CB 17.688 17.688 18.138 -0.450 RESID 110 (A): H 7.693 7.693 7.734 -0.041 RESID 111 (L): N 117.859 117.859 117.728 0.131 RESID 111 (L): HA 4.077 4.077 4.223 -0.146 RESID 111 (L): CA 56.211 56.211 57.007 -0.796 RESID 111 (L): CB 41.809 41.809 41.653 0.156 RESID 111 (L): H 7.811 7.811 7.977 -0.166 RESID 112 (D): N 118.421 118.421 119.683 -1.262 RESID 112 (D): HA 4.251 4.251 4.404 -0.153 RESID 112 (D): CA 55.762 55.762 56.898 -1.136 RESID 112 (D): CB 39.195 39.195 41.321 -2.126 RESID 112 (D): H 8.099 8.099 7.791 0.308 RESID 113 (L): N 120.299 120.299 118.994 1.305 RESID 113 (L): HA 4.157 4.157 4.038 0.119 RESID 113 (L): CA 56.534 56.534 56.742 -0.208 RESID 113 (L): CB 42.479 42.479 42.656 -0.177 RESID 113 (L): H 7.319 7.319 7.780 -0.461 RESID 114 (D): N 118.196 118.196 115.246 2.950 RESID 114 (D): HA 4.638 4.638 4.755 -0.117 RESID 114 (D): CA 53.188 53.188 53.537 -0.349 RESID 114 (D): CB 41.267 41.267 42.277 -1.010 RESID 114 (D): H 8.190 8.190 7.649 0.541 RESID 115 (S): N 121.421 121.421 122.397 -0.976 RESID 115 (S): HA 4.272 4.272 4.199 0.073 RESID 115 (S): CA 60.133 60.133 61.066 -0.933 RESID 115 (S): CB 62.791 62.791 63.052 -0.261 RESID 115 (S): H 8.775 8.775 8.715 0.060 RESID 116 (S): N 116.860 116.860 117.373 -0.513 RESID 116 (S): HA 4.481 4.481 4.284 0.197 RESID 116 (S): CA 57.961 57.961 59.303 -1.342 RESID 116 (S): CB 63.960 63.960 62.719 1.241 RESID 116 (S): H 8.404 8.404 7.979 0.425 RESID 117 (C): N 121.814 121.814 121.350 0.464 RESID 117 (C): HA 4.311 4.311 4.424 -0.113 RESID 117 (C): CA 58.972 58.972 58.365 0.607 RESID 117 (C): CB 25.866 25.866 26.095 -0.229 RESID 117 (C): H 7.401 7.401 7.694 -0.293 RESID 118 (K): N 105.939 105.939 120.516 -14.577 RESID 118 (K): HA 3.972 3.972 3.874 0.098 RESID 118 (K): CA 58.867 58.867 59.024 -0.157 RESID 118 (K): CB 32.356 32.356 31.442 0.914 RESID 118 (K): H 8.647 8.647 8.014 0.633 RESID 119 (E): N 117.724 117.724 118.178 -0.454 RESID 119 (E): HA 4.131 4.131 4.083 0.048 RESID 119 (E): CA 59.000 59.000 58.868 0.132 RESID 119 (E): CB 29.472 29.472 28.866 0.606 RESID 119 (E): H 8.998 8.998 8.333 0.665 RESID 120 (A): N 120.855 120.855 121.755 -0.900 RESID 120 (A): HA 4.368 4.368 4.191 0.177 RESID 120 (A): CA 53.306 53.306 54.721 -1.415 RESID 120 (A): CB 18.113 18.113 18.633 -0.520 RESID 120 (A): H 7.494 7.494 8.434 -0.940 RESID 121 (A): N 123.265 123.265 120.846 2.419 RESID 121 (A): HA 3.995 3.995 4.035 -0.040 RESID 121 (A): CA 54.792 54.792 54.913 -0.120 RESID 121 (A): CB 17.804 17.804 18.446 -0.642 RESID 121 (A): H 7.914 7.914 7.349 0.565 RESID 122 (D): N 118.732 118.732 118.344 0.388 RESID 122 (D): HA 4.271 4.271 4.370 -0.099 RESID 122 (D): CA 56.242 56.242 57.270 -1.028 RESID 122 (D): CB 39.115 39.115 40.846 -1.731 RESID 122 (D): H 8.964 8.964 7.915 1.049 RESID 123 (G): N 108.568 108.568 107.046 1.522 RESID 123 (G): CA 46.614 46.614 46.324 0.290 RESID 123 (G): H 7.572 7.572 7.461 0.111 RESID 124 (Y): N 122.944 122.944 122.652 0.292 RESID 124 (Y): HA 3.614 3.614 3.723 -0.109 RESID 124 (Y): CA 63.184 63.184 60.010 3.174 RESID 124 (Y): CB 37.897 37.897 38.035 -0.138 RESID 124 (Y): H 8.162 8.162 7.608 0.554 RESID 125 (Q): N 115.988 115.988 116.597 -0.609 RESID 125 (Q): HA 3.875 3.875 3.583 0.292 RESID 125 (Q): CA 58.620 58.620 58.909 -0.289 RESID 125 (Q): CB 28.137 28.137 27.669 0.468 RESID 125 (Q): H 7.510 7.510 7.725 -0.215 RESID 126 (R): N 118.626 118.626 119.224 -0.598 RESID 126 (R): HA 3.933 3.933 4.094 -0.161 RESID 126 (R): CA 59.817 59.817 57.779 2.038 RESID 126 (R): CB 31.092 31.092 29.617 1.474 RESID 126 (R): H 8.139 8.139 7.456 0.683 RESID 127 (C): N 116.985 116.985 117.910 -0.925 RESID 127 (C): HA 3.889 3.889 4.138 -0.249 RESID 127 (C): CA 63.963 63.963 62.466 1.497 RESID 127 (C): CB 27.766 27.766 28.055 -0.288 RESID 127 (C): H 8.097 8.097 7.713 0.384 RESID 128 (M): N 120.493 120.493 119.985 0.508 RESID 128 (M): HA 3.989 3.989 3.868 0.121 RESID 128 (M): CA 58.420 58.420 58.603 -0.183 RESID 128 (M): CB 31.539 31.539 32.094 -0.555 RESID 128 (M): H 8.163 8.163 8.080 0.083 RESID 129 (M): N 115.583 115.583 117.077 -1.494 RESID 129 (M): HA 4.211 4.211 4.293 -0.082 RESID 129 (M): CA 56.677 56.677 57.763 -1.086 RESID 129 (M): CB 31.951 31.951 32.141 -0.190 RESID 129 (M): H 7.723 7.723 7.613 0.110 RESID 130 (A): N 121.061 121.061 121.689 -0.628 RESID 130 (A): HA 3.908 3.908 3.856 0.052 RESID 130 (A): CA 53.080 53.080 54.080 -1.000 RESID 130 (A): CB 16.504 16.504 18.109 -1.605 RESID 130 (A): H 7.458 7.458 7.519 -0.061 RESID 131 (Q): N 114.560 114.560 116.572 -2.012 RESID 131 (Q): HA 4.006 4.006 4.143 -0.137 RESID 131 (Q): CA 56.803 56.803 57.996 -1.193 RESID 131 (Q): CB 29.105 29.105 28.993 0.112 RESID 131 (Q): H 7.214 7.214 7.298 -0.084 RESID 132 (Y): N 117.856 117.856 117.788 0.068 RESID 132 (Y): HA 4.642 4.642 4.693 -0.051 RESID 132 (Y): CA 57.558 57.558 55.715 1.843 RESID 132 (Y): CB 38.312 38.312 36.757 1.555 RESID 132 (Y): H 7.545 7.545 7.350 0.195 N HA C CA CB H RESID 3 (H): -4.792 -0.063 ----- ----- -0.352 -0.103 RESID 4 (H): -0.003 -0.091 ----- -0.572 -3.869 0.296 RESID 5 (H): -1.869 -0.098 ----- -0.852 -2.752 -0.106 RESID 6 (H): 2.245 0.024 ----- -1.406 -1.388 -0.026 RESID 7 (H): 2.306 0.125 ----- -1.159 -1.403 0.124 RESID 8 (H): -0.168 0.197 ----- -0.882 -1.401 0.287 RESID 9 (S): 1.513 0.404 ----- -0.448 -0.815 0.204 RESID 10 (H): -0.571 0.353 ----- ----- ----- 0.246 RESID 11 (M): 3.248 0.125 ----- -2.279 0.360 0.054 RESID 12 (N): 4.164 0.138 ----- -0.689 -0.327 0.693 RESID 13 (P): ----- 0.147 ----- -1.457 -0.474 ----- RESID 14 (D): 3.192 -0.086 ----- 0.177 -2.411 0.649 RESID 15 (L): -1.738 0.075 ----- -1.266 -0.428 -1.046 RESID 16 (A): 1.283 -0.067 ----- -1.308 -0.405 0.180 RESID 17 (L): 5.125 -0.453 ----- -0.502 -0.822 0.198 RESID 18 (M): -0.332 -0.119 ----- -0.082 0.478 0.339 RESID 19 (V): -0.790 0.104 ----- -2.490 0.201 0.221 RESID 20 (K): 6.469 -0.262 ----- -0.858 0.033 -0.078 RESID 21 (N): -1.508 0.019 ----- -1.836 -0.617 0.593 RESID 22 (K): 2.100 -0.377 ----- -0.055 0.019 0.352 RESID 23 (G): -0.888 ----- ----- 0.937 ----- 0.313 RESID 24 (N): -0.948 -0.197 ----- -0.626 -0.829 0.159 RESID 25 (E): 0.699 -0.108 ----- -0.293 -0.290 0.496 RESID 26 (C): -1.814 -0.093 ----- -0.175 -0.556 0.112 RESID 27 (F): 0.831 -0.743 ----- 1.142 0.831 0.503 RESID 28 (Q): -0.109 -0.013 ----- 0.282 -0.108 0.552 RESID 29 (K): -1.413 -0.045 ----- 0.390 0.078 -0.158 RESID 30 (G): 0.130 ----- ----- -0.243 ----- -0.167 RESID 31 (D): -2.539 -0.049 ----- -3.624 -1.150 0.112 RESID 32 (Y): -5.160 -0.890 ----- -0.301 ----- -0.957 RESID 33 (P): ----- -0.037 ----- 0.433 -0.289 ----- RESID 34 (Q): -1.386 -0.048 ----- -0.185 0.759 -1.406 RESID 35 (A): -0.227 1.370 ----- 1.060 0.750 0.732 RESID 36 (M): -0.608 -0.161 ----- 2.141 -1.096 0.985 RESID 37 (K): 2.587 -0.011 ----- -0.391 -0.061 -0.049 RESID 38 (H): 1.098 0.120 ----- 0.168 -1.514 0.304 RESID 39 (Y): -1.053 0.058 ----- 0.487 -0.245 1.163 RESID 40 (T): 1.079 -0.008 ----- 0.435 0.226 0.741 RESID 41 (E): 1.673 -0.209 ----- 0.295 -0.361 0.032 RESID 42 (A): 0.435 -0.192 ----- 0.775 -0.476 0.749 RESID 43 (I): 4.772 -0.593 ----- 0.983 0.689 0.859 RESID 44 (K): -0.183 -0.131 ----- 1.218 -0.041 0.023 RESID 45 (R): -1.235 -0.239 ----- 0.741 -1.008 -0.155 RESID 46 (N): -0.677 -0.081 ----- -0.340 -1.142 -0.206 RESID 47 (P): ----- 0.143 ----- -0.286 -0.288 ----- RESID 48 (K): 0.838 0.370 ----- -1.369 -0.377 -0.191 RESID 49 (D): -0.880 0.129 ----- -0.351 -0.726 -0.146 RESID 50 (A): -1.451 0.095 ----- 0.460 1.208 0.601 RESID 51 (K): -2.813 0.535 ----- 1.143 0.396 0.186 RESID 52 (L): -3.330 -0.261 ----- 0.497 0.873 0.004 RESID 53 (Y): -1.931 -0.201 ----- 0.068 0.408 -0.611 RESID 54 (S): -1.303 -0.383 ----- 1.197 -0.415 -0.272 RESID 55 (N): -1.384 -0.044 ----- -0.400 -1.141 -0.032 RESID 56 (R): 2.895 0.463 ----- 2.402 -0.564 0.412 RESID 57 (A): 0.883 0.072 ----- 1.150 1.667 0.974 RESID 58 (A): 0.028 0.018 ----- 0.352 -0.386 -0.142 RESID 59 (C): 0.941 -0.322 ----- 0.281 -0.152 0.222 RESID 60 (Y): -1.887 0.227 ----- 0.744 1.183 0.358 RESID 61 (T): 4.278 1.539 ----- 2.235 -0.513 0.498 RESID 62 (K): 1.420 -0.318 ----- -0.582 -1.237 -0.439 RESID 63 (L): -1.805 -0.071 ----- -1.175 -0.927 -0.282 RESID 64 (L): -1.401 -1.283 ----- -1.415 -1.791 -0.157 RESID 65 (E): 0.720 -0.046 ----- -1.599 -0.163 -0.230 RESID 66 (F): -2.252 -0.054 ----- -1.282 -0.495 -0.879 RESID 67 (Q): -0.494 -0.056 ----- -0.035 -1.033 0.013 RESID 68 (L): 0.486 -0.216 ----- 0.808 -2.756 -0.323 RESID 69 (A): -0.829 -0.154 ----- 0.817 0.119 0.160 RESID 70 (L): -0.866 -0.061 ----- 0.710 -0.776 0.384 RESID 71 (K): 2.235 -0.239 ----- 0.400 ----- 0.121 RESID 72 (D): 0.768 0.092 ----- 0.139 -1.087 -0.868 RESID 73 (C): -0.045 -0.331 ----- 2.979 -0.957 0.693 RESID 74 (E): -1.882 -0.039 ----- -1.139 -1.548 0.249 RESID 75 (E): 1.979 -0.235 ----- -0.364 -2.884 -0.601 RESID 76 (C): -0.568 -0.152 ----- 2.893 0.051 -0.190 RESID 77 (I): -1.482 -0.713 ----- 0.434 0.818 0.527 RESID 78 (Q): -1.087 -0.194 ----- 0.091 -0.220 0.036 RESID 79 (L): 1.004 -0.258 ----- 1.036 1.107 0.819 RESID 80 (E): -1.381 0.148 ----- 0.297 -0.168 0.632 RESID 81 (P): ----- 0.212 ----- 0.594 -0.748 ----- RESID 82 (T): -2.631 0.158 ----- 0.477 -0.341 0.260 RESID 83 (F): -0.972 0.551 ----- -0.653 -0.632 0.382 RESID 84 (I): 4.207 0.234 ----- -0.614 0.497 1.146 RESID 85 (K): -2.717 0.508 ----- -1.552 0.664 -1.570 RESID 86 (G): -3.692 ----- ----- 1.133 ----- -0.151 RESID 87 (Y): -4.812 -0.358 ----- -1.347 0.041 -0.747 RESID 88 (T): -5.738 0.228 ----- -0.047 -2.199 0.356 RESID 89 (R): 1.446 -0.342 ----- 1.742 -0.664 0.496 RESID 90 (K): 3.215 -0.114 ----- 0.969 ----- -0.793 RESID 91 (A): 1.386 -0.377 ----- 0.266 -2.061 0.935 RESID 92 (A): -3.238 -0.154 ----- 0.170 -0.522 0.069 RESID 93 (A): 1.666 -0.289 ----- 0.734 -1.938 -0.003 RESID 94 (L): -2.399 0.240 ----- 0.098 0.347 -0.504 RESID 95 (E): 1.639 -0.767 ----- -0.561 -0.367 0.639 RESID 96 (A): 5.478 -0.228 ----- 1.040 -1.292 0.230 RESID 97 (M): -1.222 -0.796 ----- 2.397 1.109 -0.296 RESID 98 (K): -2.467 -0.419 ----- -0.836 -1.235 -0.035 RESID 99 (D): 0.169 0.119 ----- -2.506 -1.369 -0.110 RESID 100 (Y): -2.616 -0.270 ----- 0.533 0.714 -0.238 RESID 101 (T): 1.895 -0.007 ----- -0.046 -0.336 0.174 RESID 102 (K): -0.509 -0.504 ----- 1.620 0.356 -0.369 RESID 103 (A): -3.426 -0.193 ----- 0.482 0.475 0.016 RESID 104 (M): -0.695 -0.491 ----- 1.031 1.426 0.061 RESID 105 (D): -1.975 0.084 ----- -0.550 -0.270 -0.542 RESID 106 (V): 1.246 -0.161 ----- 0.909 -0.663 0.182 RESID 107 (Y): 1.013 0.117 ----- 0.527 0.810 0.713 RESID 108 (Q): -1.317 -0.051 ----- -0.119 0.019 0.867 RESID 109 (K): 1.732 0.079 ----- 0.122 -0.704 -0.451 RESID 110 (A): -2.078 -0.193 ----- 0.164 -0.450 -0.041 RESID 111 (L): 0.131 -0.146 ----- -0.796 0.156 -0.166 RESID 112 (D): -1.262 -0.153 ----- -1.136 -2.126 0.308 RESID 113 (L): 1.305 0.119 ----- -0.208 -0.177 -0.461 RESID 114 (D): 2.950 -0.117 ----- -0.349 -1.010 0.541 RESID 115 (S): -0.976 0.073 ----- -0.933 -0.261 0.060 RESID 116 (S): -0.513 0.197 ----- -1.342 1.241 0.425 RESID 117 (C): 0.464 -0.113 ----- 0.607 -0.229 -0.293 RESID 118 (K): -14.577 0.098 ----- -0.157 0.914 0.633 RESID 119 (E): -0.454 0.048 ----- 0.132 0.606 0.665 RESID 120 (A): -0.900 0.177 ----- -1.415 -0.520 -0.940 RESID 121 (A): 2.419 -0.040 ----- -0.120 -0.642 0.565 RESID 122 (D): 0.388 -0.099 ----- -1.028 -1.731 1.049 RESID 123 (G): 1.522 ----- ----- 0.290 ----- 0.111 RESID 124 (Y): 0.292 -0.109 ----- 3.174 -0.138 0.554 RESID 125 (Q): -0.609 0.292 ----- -0.289 0.468 -0.215 RESID 126 (R): -0.598 -0.161 ----- 2.038 1.474 0.683 RESID 127 (C): -0.925 -0.249 ----- 1.497 -0.288 0.384 RESID 128 (M): 0.508 0.121 ----- -0.183 -0.555 0.083 RESID 129 (M): -1.494 -0.082 ----- -1.086 -0.190 0.110 RESID 130 (A): -0.628 0.052 ----- -1.000 -1.605 -0.061 RESID 131 (Q): -2.012 -0.137 ----- -1.193 0.112 -0.084 RESID 132 (Y): 0.068 -0.051 ----- 1.843 1.555 0.195 DATA CS_STAT_INFO N RMS: 2.502 ppm Count: 127 Average Difference: 0.214 +/- 2.502 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 136 Average Difference: 0.077 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 129 Average Difference: -0.020 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 1.050 ppm Count: 122 Average Difference: 0.387 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 127 Average Difference: -0.112 +/- 0.500 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 108.466 1.520 RESID 2 (G): CA 44.810 44.810 45.052 -0.242 RESID 2 (G): H 8.520 8.520 8.399 0.121 RESID 3 (H): N 117.442 117.442 116.994 0.448 RESID 3 (H): HA 4.620 4.620 4.290 0.330 RESID 3 (H): CB 28.428 28.428 29.450 -1.022 RESID 3 (H): H 8.406 8.406 8.403 0.003 RESID 4 (H): N 118.932 118.932 120.843 -1.911 RESID 4 (H): HA 4.628 4.628 4.398 0.230 RESID 4 (H): CA 54.907 54.907 57.077 -2.170 RESID 4 (H): CB 28.198 28.198 30.312 -2.114 RESID 4 (H): H 8.552 8.552 8.187 0.365 RESID 5 (H): N 119.580 119.580 119.791 -0.211 RESID 5 (H): HA 4.648 4.648 4.566 0.082 RESID 5 (H): CA 55.133 55.133 55.598 -0.465 RESID 5 (H): CB 28.761 28.761 28.698 0.063 RESID 5 (H): H 8.615 8.615 8.264 0.351 RESID 6 (H): N 121.369 121.369 125.659 -4.290 RESID 6 (H): HA 4.648 4.648 4.742 -0.094 RESID 6 (H): CA 54.949 54.949 55.062 -0.113 RESID 6 (H): CB 29.100 29.100 31.810 -2.710 RESID 6 (H): H 8.732 8.732 7.749 0.983 RESID 7 (H): N 120.276 120.276 125.581 -5.305 RESID 7 (H): HA 4.642 4.642 4.136 0.506 RESID 7 (H): CA 55.147 55.147 56.940 -1.793 RESID 7 (H): CB 28.825 28.825 29.128 -0.303 RESID 7 (H): H 8.708 8.708 8.347 0.361 RESID 8 (H): N 120.007 120.007 123.940 -3.933 RESID 8 (H): HA 4.696 4.696 4.113 0.583 RESID 8 (H): CA 54.861 54.861 56.287 -1.426 RESID 8 (H): CB 28.696 28.696 28.338 0.358 RESID 8 (H): H 8.708 8.708 8.237 0.471 RESID 9 (S): N 117.977 117.977 115.429 2.548 RESID 9 (S): HA 4.404 4.404 4.368 0.036 RESID 9 (S): CA 57.718 57.718 58.407 -0.689 RESID 9 (S): CB 63.246 63.246 62.964 0.282 RESID 9 (S): H 8.535 8.535 8.295 0.240 RESID 10 (H): N 120.441 120.441 127.924 -7.483 RESID 10 (H): HA 4.695 4.695 4.579 0.116 RESID 10 (H): H 8.744 8.744 8.488 0.256 RESID 11 (M): N 122.004 122.004 118.089 3.915 RESID 11 (M): HA 4.427 4.427 4.379 0.048 RESID 11 (M): CA 54.665 54.665 55.893 -1.228 RESID 11 (M): CB 32.913 32.913 33.627 -0.714 RESID 11 (M): H 8.443 8.443 7.643 0.800 RESID 12 (N): N 121.852 121.852 118.383 3.469 RESID 12 (N): HA 4.937 4.937 4.445 0.492 RESID 12 (N): CA 51.380 51.380 53.292 -1.912 RESID 12 (N): CB 38.313 38.313 37.955 0.358 RESID 12 (N): H 8.631 8.631 7.857 0.774 RESID 13 (P): HA 4.360 4.360 4.345 0.015 RESID 13 (P): CA 63.149 63.149 64.409 -1.260 RESID 13 (P): CB 31.752 31.752 32.113 -0.361 RESID 14 (D): N 119.643 119.643 115.917 3.726 RESID 14 (D): HA 4.543 4.543 4.637 -0.094 RESID 14 (D): CA 54.028 54.028 54.035 -0.007 RESID 14 (D): CB 39.762 39.762 41.181 -1.419 RESID 14 (D): H 8.344 8.344 7.599 0.745 RESID 15 (L): N 123.333 123.333 125.996 -2.663 RESID 15 (L): HA 4.149 4.149 4.098 0.051 RESID 15 (L): CA 56.443 56.443 57.146 -0.703 RESID 15 (L): CB 41.376 41.376 41.941 -0.565 RESID 15 (L): H 8.119 8.119 8.713 -0.594 RESID 16 (A): N 121.879 121.879 121.090 0.789 RESID 16 (A): HA 4.114 4.114 4.110 0.004 RESID 16 (A): CA 53.370 53.370 54.696 -1.326 RESID 16 (A): CB 18.048 18.048 18.291 -0.243 RESID 16 (A): H 8.212 8.212 7.900 0.312 RESID 17 (L): N 118.990 118.990 115.083 3.907 RESID 17 (L): HA 4.139 4.139 4.374 -0.235 RESID 17 (L): CA 56.109 56.109 57.046 -0.937 RESID 17 (L): CB 41.376 41.376 41.819 -0.444 RESID 17 (L): H 7.719 7.719 7.638 0.081 RESID 18 (M): N 118.534 118.534 117.617 0.917 RESID 18 (M): HA 4.274 4.274 4.327 -0.053 RESID 18 (M): CA 56.497 56.497 56.414 0.083 RESID 18 (M): CB 31.787 31.787 31.982 -0.195 RESID 18 (M): H 7.996 7.996 7.572 0.424 RESID 19 (V): N 119.243 119.243 119.600 -0.357 RESID 19 (V): HA 3.833 3.833 3.761 0.072 RESID 19 (V): CA 63.734 63.734 65.380 -1.646 RESID 19 (V): CB 31.656 31.656 31.681 -0.025 RESID 19 (V): H 7.915 7.915 7.632 0.283 RESID 20 (K): N 123.321 123.321 118.949 4.372 RESID 20 (K): HA 3.977 3.977 4.086 -0.109 RESID 20 (K): CA 58.343 58.343 59.769 -1.426 RESID 20 (K): CB 31.996 31.996 31.606 0.390 RESID 20 (K): H 8.139 8.139 7.651 0.488 RESID 21 (N): N 118.732 118.732 119.280 -0.548 RESID 21 (N): HA 4.578 4.578 4.709 -0.131 RESID 21 (N): CA 54.240 54.240 55.836 -1.596 RESID 21 (N): CB 37.739 37.739 38.334 -0.595 RESID 21 (N): H 8.349 8.349 7.619 0.730 RESID 22 (K): N 121.941 121.941 119.535 2.406 RESID 22 (K): HA 4.024 4.024 4.540 -0.516 RESID 22 (K): CA 58.310 58.310 58.755 -0.445 RESID 22 (K): CB 31.519 31.519 31.864 -0.345 RESID 22 (K): H 8.185 8.185 7.350 0.835 RESID 23 (G): N 107.792 107.792 108.785 -0.993 RESID 23 (G): CA 47.766 47.766 47.279 0.487 RESID 23 (G): H 8.336 8.336 8.086 0.250 RESID 24 (N): N 120.049 120.049 121.274 -1.225 RESID 24 (N): HA 4.584 4.584 4.700 -0.116 RESID 24 (N): CA 55.201 55.201 55.615 -0.414 RESID 24 (N): CB 37.570 37.570 38.539 -0.969 RESID 24 (N): H 8.337 8.337 8.329 0.008 RESID 25 (E): N 121.510 121.510 121.336 0.174 RESID 25 (E): HA 4.047 4.047 4.139 -0.092 RESID 25 (E): CA 58.976 58.976 59.214 -0.238 RESID 25 (E): CB 29.103 29.103 29.429 -0.326 RESID 25 (E): H 8.366 8.366 7.820 0.546 RESID 26 (C): N 116.512 116.512 118.509 -1.997 RESID 26 (C): HA 4.102 4.102 4.103 -0.001 RESID 26 (C): CA 63.004 63.004 62.800 0.204 RESID 26 (C): CB 26.256 26.256 26.141 0.115 RESID 26 (C): H 8.092 8.092 7.989 0.103 RESID 27 (F): N 122.066 122.066 120.901 1.165 RESID 27 (F): HA 3.752 3.752 4.141 -0.389 RESID 27 (F): CA 61.480 61.480 61.436 0.044 RESID 27 (F): CB 39.902 39.902 38.817 1.085 RESID 27 (F): H 8.756 8.756 7.896 0.860 RESID 28 (Q): N 119.430 119.430 117.400 2.030 RESID 28 (Q): HA 4.016 4.016 4.017 -0.001 RESID 28 (Q): CA 58.125 58.125 57.772 0.353 RESID 28 (Q): CB 28.210 28.210 28.348 -0.138 RESID 28 (Q): H 8.574 8.574 7.882 0.692 RESID 29 (K): N 116.011 116.011 116.633 -0.622 RESID 29 (K): HA 4.244 4.244 4.220 0.024 RESID 29 (K): CA 56.098 56.098 55.951 0.147 RESID 29 (K): CB 32.536 32.536 32.594 -0.058 RESID 29 (K): H 7.410 7.410 7.569 -0.159 RESID 30 (G): N 107.636 107.636 106.746 0.890 RESID 30 (G): CA 44.583 44.583 44.858 -0.275 RESID 30 (G): H 7.566 7.566 7.778 -0.212 RESID 31 (D): N 120.587 120.587 123.806 -3.219 RESID 31 (D): HA 4.668 4.668 4.833 -0.165 RESID 31 (D): CA 51.041 51.041 53.657 -2.616 RESID 31 (D): CB 38.718 38.718 39.307 -0.589 RESID 31 (D): H 7.826 7.826 7.870 -0.044 RESID 32 (Y): N 120.190 120.190 122.987 -2.797 RESID 32 (Y): HA 3.772 3.772 4.213 -0.441 RESID 32 (Y): CA 62.254 62.254 62.572 -0.318 RESID 32 (Y): H 7.313 7.313 8.006 -0.693 RESID 33 (P): HA 4.220 4.220 4.279 -0.059 RESID 33 (P): CA 66.355 66.355 65.673 0.682 RESID 33 (P): CB 31.287 31.287 31.506 -0.219 RESID 34 (Q): N 115.797 115.797 118.171 -2.374 RESID 34 (Q): HA 3.925 3.925 3.903 0.022 RESID 34 (Q): CA 58.164 58.164 58.693 -0.529 RESID 34 (Q): CB 28.378 28.378 27.441 0.937 RESID 34 (Q): H 7.278 7.278 8.456 -1.178 RESID 35 (A): N 121.852 121.852 122.230 -0.378 RESID 35 (A): HA 4.072 4.072 3.934 0.138 RESID 35 (A): CA 55.597 55.597 54.842 0.755 RESID 35 (A): CB 18.545 18.545 18.139 0.406 RESID 35 (A): H 8.376 8.376 7.761 0.615 RESID 36 (M): N 116.867 116.867 116.086 0.781 RESID 36 (M): HA 3.887 3.887 4.003 -0.116 RESID 36 (M): CA 59.400 59.400 59.367 0.033 RESID 36 (M): CB 30.626 30.626 32.468 -1.841 RESID 36 (M): H 8.538 8.538 7.661 0.877 RESID 37 (K): N 122.037 122.037 118.304 3.733 RESID 37 (K): HA 3.912 3.912 4.034 -0.122 RESID 37 (K): CA 59.225 59.225 58.995 0.230 RESID 37 (K): CB 32.196 32.196 31.992 0.204 RESID 37 (K): H 7.599 7.599 7.534 0.065 RESID 38 (H): N 117.718 117.718 118.757 -1.039 RESID 38 (H): HA 4.635 4.635 4.311 0.324 RESID 38 (H): CA 58.000 58.000 58.886 -0.886 RESID 38 (H): CB 28.000 28.000 29.489 -1.489 RESID 38 (H): H 7.908 7.908 7.713 0.195 RESID 39 (Y): N 118.987 118.987 118.591 0.396 RESID 39 (Y): HA 4.465 4.465 4.411 0.054 RESID 39 (Y): CA 60.253 60.253 58.984 1.268 RESID 39 (Y): CB 36.791 36.791 36.862 -0.071 RESID 39 (Y): H 9.156 9.156 8.005 1.151 RESID 40 (T): N 117.147 117.147 116.855 0.292 RESID 40 (T): HA 3.872 3.872 3.832 0.040 RESID 40 (T): CA 67.449 67.449 66.878 0.571 RESID 40 (T): CB 68.728 68.728 68.471 0.257 RESID 40 (T): H 8.476 8.476 8.038 0.438 RESID 41 (E): N 122.067 122.067 121.729 0.338 RESID 41 (E): HA 3.979 3.979 4.026 -0.047 RESID 41 (E): CA 58.745 58.745 59.132 -0.387 RESID 41 (E): CB 28.723 28.723 29.315 -0.592 RESID 41 (E): H 7.762 7.762 7.665 0.097 RESID 42 (A): N 122.040 122.040 120.478 1.562 RESID 42 (A): HA 3.969 3.969 4.121 -0.152 RESID 42 (A): CA 55.169 55.169 54.632 0.537 RESID 42 (A): CB 18.370 18.370 18.453 -0.083 RESID 42 (A): H 8.191 8.191 7.379 0.812 RESID 43 (I): N 122.662 122.662 117.418 5.244 RESID 43 (I): HA 3.316 3.316 3.698 -0.382 RESID 43 (I): CA 64.598 64.598 63.675 0.923 RESID 43 (I): CB 38.487 38.487 37.977 0.510 RESID 43 (I): H 8.427 8.427 7.885 0.542 RESID 44 (K): N 117.349 117.349 117.138 0.211 RESID 44 (K): HA 3.941 3.941 4.136 -0.195 RESID 44 (K): CA 58.701 58.701 57.888 0.813 RESID 44 (K): CB 31.991 31.991 32.099 -0.108 RESID 44 (K): H 7.473 7.473 7.515 -0.042 RESID 45 (R): N 114.723 114.723 115.957 -1.234 RESID 45 (R): HA 4.173 4.173 4.381 -0.208 RESID 45 (R): CA 57.406 57.406 56.880 0.526 RESID 45 (R): CB 30.337 30.337 31.218 -0.881 RESID 45 (R): H 7.150 7.150 7.572 -0.422 RESID 46 (N): N 115.919 115.919 115.518 0.401 RESID 46 (N): HA 5.073 5.073 5.063 0.010 RESID 46 (N): CA 51.157 51.157 51.261 -0.104 RESID 46 (N): CB 38.631 38.631 39.437 -0.806 RESID 46 (N): H 7.885 7.885 8.142 -0.257 RESID 47 (P): HA 4.732 4.732 4.682 0.050 RESID 47 (P): CA 64.205 64.205 64.592 -0.387 RESID 47 (P): CB 31.954 31.954 32.177 -0.223 RESID 48 (K): N 118.494 118.494 118.443 0.051 RESID 48 (K): HA 4.635 4.635 4.244 0.391 RESID 48 (K): CA 55.000 55.000 57.555 -2.555 RESID 48 (K): CB 31.427 31.427 32.047 -0.620 RESID 48 (K): H 8.154 8.154 8.216 -0.062 RESID 49 (D): N 119.387 119.387 121.483 -2.096 RESID 49 (D): HA 4.690 4.690 4.633 0.057 RESID 49 (D): CA 52.878 52.878 54.652 -1.774 RESID 49 (D): CB 40.026 40.026 41.181 -1.155 RESID 49 (D): H 7.317 7.317 7.573 -0.256 RESID 50 (A): N 128.206 128.206 128.131 0.075 RESID 50 (A): HA 4.041 4.041 3.950 0.091 RESID 50 (A): CA 55.564 55.564 55.408 0.156 RESID 50 (A): CB 20.090 20.090 18.410 1.681 RESID 50 (A): H 8.466 8.466 8.129 0.337 RESID 51 (K): N 113.628 113.628 115.779 -2.151 RESID 51 (K): HA 3.877 3.877 3.877 -0.000 RESID 51 (K): CA 59.314 59.314 58.350 0.964 RESID 51 (K): CB 31.320 31.320 30.872 0.448 RESID 51 (K): H 7.985 7.985 7.825 0.160 RESID 52 (L): N 117.207 117.207 119.940 -2.733 RESID 52 (L): HA 3.672 3.672 3.603 0.069 RESID 52 (L): CA 57.278 57.278 57.388 -0.110 RESID 52 (L): CB 42.092 42.092 40.516 1.576 RESID 52 (L): H 7.323 7.323 7.377 -0.054 RESID 53 (Y): N 116.167 116.167 117.053 -0.886 RESID 53 (Y): HA 3.878 3.878 4.279 -0.401 RESID 53 (Y): CA 61.573 61.573 60.789 0.784 RESID 53 (Y): CB 38.147 38.147 37.805 0.342 RESID 53 (Y): H 6.955 6.955 7.280 -0.325 RESID 54 (S): N 112.799 112.799 114.941 -2.142 RESID 54 (S): HA 3.976 3.976 4.321 -0.345 RESID 54 (S): CA 61.200 61.200 59.888 1.312 RESID 54 (S): CB 62.184 62.184 62.981 -0.797 RESID 54 (S): H 7.661 7.661 8.208 -0.547 RESID 55 (N): N 119.126 119.126 120.116 -0.990 RESID 55 (N): HA 4.099 4.099 4.327 -0.228 RESID 55 (N): CA 55.241 55.241 55.057 0.184 RESID 55 (N): CB 36.277 36.277 37.639 -1.362 RESID 55 (N): H 7.729 7.729 7.812 -0.083 RESID 56 (R): N 122.589 122.589 120.275 2.314 RESID 56 (R): HA 4.133 4.133 3.836 0.297 RESID 56 (R): CA 61.560 61.560 58.681 2.879 RESID 56 (R): CB 29.069 29.069 29.545 -0.476 RESID 56 (R): H 8.329 8.329 7.659 0.670 RESID 57 (A): N 122.569 122.569 120.905 1.664 RESID 57 (A): HA 4.260 4.260 4.305 -0.045 RESID 57 (A): CA 56.075 56.075 55.085 0.990 RESID 57 (A): CB 19.889 19.889 18.319 1.570 RESID 57 (A): H 8.857 8.857 8.059 0.798 RESID 58 (A): N 120.015 120.015 119.791 0.224 RESID 58 (A): HA 4.083 4.083 4.246 -0.163 RESID 58 (A): CA 55.050 55.050 54.009 1.041 RESID 58 (A): CB 17.824 17.824 18.104 -0.280 RESID 58 (A): H 7.574 7.574 7.803 -0.229 RESID 59 (C): N 117.074 117.074 118.044 -0.970 RESID 59 (C): HA 4.062 4.062 4.587 -0.525 RESID 59 (C): CA 63.245 63.245 61.561 1.684 RESID 59 (C): CB 26.827 26.827 28.181 -1.354 RESID 59 (C): H 7.523 7.523 7.510 0.013 RESID 60 (Y): N 118.554 118.554 119.076 -0.522 RESID 60 (Y): HA 4.287 4.287 4.181 0.106 RESID 60 (Y): CA 60.904 60.904 60.479 0.425 RESID 60 (Y): CB 38.277 38.277 37.507 0.770 RESID 60 (Y): H 8.684 8.684 8.128 0.556 RESID 61 (T): N 116.951 116.951 112.223 4.728 RESID 61 (T): HA 4.264 4.264 2.613 1.651 RESID 61 (T): CA 67.645 67.645 65.656 1.989 RESID 61 (T): CB 67.784 67.784 68.124 -0.340 RESID 61 (T): H 8.572 8.572 8.020 0.552 RESID 62 (K): N 122.578 122.578 120.804 1.774 RESID 62 (K): HA 3.924 3.924 4.187 -0.263 RESID 62 (K): CA 57.206 57.206 57.911 -0.705 RESID 62 (K): CB 30.794 30.794 31.992 -1.198 RESID 62 (K): H 7.410 7.410 7.645 -0.235 RESID 63 (L): N 117.404 117.404 118.459 -1.055 RESID 63 (L): HA 4.216 4.216 4.405 -0.189 RESID 63 (L): CA 54.045 54.045 54.643 -0.598 RESID 63 (L): CB 41.643 41.643 42.258 -0.615 RESID 63 (L): H 7.397 7.397 7.595 -0.198 RESID 64 (L): N 113.668 113.668 115.434 -1.766 RESID 64 (L): HA 2.970 2.970 4.361 -1.391 RESID 64 (L): CA 54.818 54.818 56.602 -1.784 RESID 64 (L): CB 37.251 37.251 39.160 -1.909 RESID 64 (L): H 7.457 7.457 7.776 -0.319 RESID 65 (E): N 120.636 120.636 120.049 0.587 RESID 65 (E): HA 4.403 4.403 4.529 -0.126 RESID 65 (E): CA 53.230 53.230 54.903 -1.673 RESID 65 (E): CB 27.090 27.090 27.398 -0.308 RESID 65 (E): H 8.085 8.085 8.278 -0.193 RESID 66 (F): N 118.292 118.292 120.286 -1.994 RESID 66 (F): HA 4.026 4.026 4.144 -0.118 RESID 66 (F): CA 60.989 60.989 61.998 -1.009 RESID 66 (F): CB 38.283 38.283 38.731 -0.448 RESID 66 (F): H 6.812 6.812 7.864 -1.052 RESID 67 (Q): N 117.166 117.166 117.925 -0.759 RESID 67 (Q): HA 3.983 3.983 4.062 -0.079 RESID 67 (Q): CA 58.678 58.678 58.797 -0.119 RESID 67 (Q): CB 26.844 26.844 27.941 -1.097 RESID 67 (Q): H 8.589 8.589 8.611 -0.022 RESID 68 (L): N 119.871 119.871 119.285 0.586 RESID 68 (L): HA 3.766 3.766 4.031 -0.265 RESID 68 (L): CA 57.475 57.475 56.457 1.018 RESID 68 (L): CB 38.020 38.020 40.873 -2.853 RESID 68 (L): H 7.422 7.422 7.845 -0.423 RESID 69 (A): N 121.380 121.380 122.944 -1.564 RESID 69 (A): HA 4.133 4.133 4.148 -0.015 RESID 69 (A): CA 55.828 55.828 55.220 0.608 RESID 69 (A): CB 18.507 18.507 18.274 0.233 RESID 69 (A): H 7.871 7.871 7.893 -0.022 RESID 70 (L): N 118.569 118.569 118.048 0.521 RESID 70 (L): HA 3.814 3.814 3.813 0.001 RESID 70 (L): CA 58.579 58.579 57.848 0.731 RESID 70 (L): CB 40.926 40.926 41.437 -0.511 RESID 70 (L): H 8.519 8.519 8.127 0.392 RESID 71 (K): N 119.700 119.700 119.250 0.450 RESID 71 (K): HA 3.977 3.977 4.187 -0.210 RESID 71 (K): CA 59.195 59.195 58.672 0.523 RESID 71 (K): H 7.619 7.619 7.473 0.146 RESID 72 (D): N 121.506 121.506 119.952 1.554 RESID 72 (D): HA 4.614 4.614 4.776 -0.162 RESID 72 (D): CA 57.293 57.293 58.100 -0.807 RESID 72 (D): CB 39.982 39.982 40.869 -0.887 RESID 72 (D): H 7.460 7.460 8.276 -0.816 RESID 73 (C): N 118.302 118.302 117.182 1.120 RESID 73 (C): HA 3.834 3.834 4.138 -0.304 RESID 73 (C): CA 64.687 64.687 64.081 0.606 RESID 73 (C): CB 26.546 26.546 27.975 -1.429 RESID 73 (C): H 8.366 8.366 7.623 0.743 RESID 74 (E): N 117.660 117.660 120.344 -2.684 RESID 74 (E): HA 3.901 3.901 4.024 -0.123 RESID 74 (E): CA 58.213 58.213 58.848 -0.635 RESID 74 (E): CB 28.016 28.016 29.225 -1.209 RESID 74 (E): H 8.244 8.244 8.280 -0.036 RESID 75 (E): N 119.807 119.807 118.135 1.672 RESID 75 (E): HA 3.893 3.893 4.158 -0.265 RESID 75 (E): CA 58.149 58.149 57.526 0.623 RESID 75 (E): CB 26.674 26.674 30.056 -3.382 RESID 75 (E): H 7.394 7.394 7.948 -0.554 RESID 76 (C): N 118.342 118.342 119.894 -1.552 RESID 76 (C): HA 3.841 3.841 4.008 -0.167 RESID 76 (C): CA 64.303 64.303 61.479 2.824 RESID 76 (C): CB 26.371 26.371 26.611 -0.240 RESID 76 (C): H 7.852 7.852 7.773 0.079 RESID 77 (I): N 117.728 117.728 119.370 -1.642 RESID 77 (I): HA 3.480 3.480 4.209 -0.729 RESID 77 (I): CA 64.209 64.209 63.873 0.336 RESID 77 (I): CB 38.549 38.549 37.685 0.864 RESID 77 (I): H 7.897 7.897 7.441 0.456 RESID 78 (Q): N 117.037 117.037 118.185 -1.148 RESID 78 (Q): HA 3.905 3.905 4.129 -0.224 RESID 78 (Q): CA 58.214 58.214 57.937 0.277 RESID 78 (Q): CB 28.350 28.350 28.863 -0.513 RESID 78 (Q): H 7.655 7.655 7.711 -0.056 RESID 79 (L): N 118.180 118.180 118.682 -0.502 RESID 79 (L): HA 4.095 4.095 4.275 -0.180 RESID 79 (L): CA 56.515 56.515 56.127 0.388 RESID 79 (L): CB 44.044 44.044 42.749 1.295 RESID 79 (L): H 8.021 8.021 7.169 0.852 RESID 80 (E): N 117.250 117.250 117.150 0.100 RESID 80 (E): HA 4.836 4.836 4.774 0.062 RESID 80 (E): CA 53.542 53.542 53.375 0.167 RESID 80 (E): CB 30.779 30.779 30.952 -0.173 RESID 80 (E): H 8.403 8.403 7.984 0.419 RESID 81 (P): HA 4.866 4.866 4.732 0.134 RESID 81 (P): CA 64.745 64.745 64.314 0.431 RESID 81 (P): CB 31.752 31.752 32.610 -0.858 RESID 82 (T): N 107.443 107.443 111.070 -3.627 RESID 82 (T): HA 4.607 4.607 4.235 0.372 RESID 82 (T): CA 61.139 61.139 60.491 0.648 RESID 82 (T): CB 68.785 68.785 68.749 0.036 RESID 82 (T): H 8.129 8.129 7.854 0.275 RESID 83 (F): N 123.490 123.490 124.332 -0.842 RESID 83 (F): HA 5.130 5.130 4.495 0.635 RESID 83 (F): CA 55.712 55.712 57.651 -1.939 RESID 83 (F): CB 38.263 38.263 39.228 -0.966 RESID 83 (F): H 8.022 8.022 7.443 0.579 RESID 84 (I): N 131.837 131.837 128.875 2.962 RESID 84 (I): HA 3.950 3.950 3.441 0.509 RESID 84 (I): CA 64.230 64.230 65.615 -1.385 RESID 84 (I): CB 37.969 37.969 37.492 0.477 RESID 84 (I): H 8.955 8.955 8.090 0.865 RESID 85 (K): N 115.465 115.465 118.930 -3.465 RESID 85 (K): HA 4.458 4.458 4.110 0.348 RESID 85 (K): CA 56.336 56.336 58.964 -2.628 RESID 85 (K): CB 31.481 31.481 31.354 0.127 RESID 85 (K): H 6.000 6.000 7.774 -1.774 RESID 86 (G): N 103.958 103.958 108.113 -4.155 RESID 86 (G): CA 48.161 48.161 47.249 0.912 RESID 86 (G): H 6.966 6.966 7.995 -1.029 RESID 87 (Y): N 115.851 115.851 122.066 -6.215 RESID 87 (Y): HA 3.940 3.940 4.288 -0.348 RESID 87 (Y): CA 60.197 60.197 60.782 -0.586 RESID 87 (Y): CB 38.233 38.233 38.309 -0.075 RESID 87 (Y): H 6.814 6.814 8.029 -1.215 RESID 88 (T): N 109.840 109.840 112.363 -2.523 RESID 88 (T): HA 4.328 4.328 4.182 0.146 RESID 88 (T): CA 66.353 66.353 65.523 0.830 RESID 88 (T): CB 66.371 66.371 68.552 -2.181 RESID 88 (T): H 8.318 8.318 8.242 0.076 RESID 89 (R): N 121.855 121.855 120.219 1.636 RESID 89 (R): HA 4.077 4.077 4.317 -0.240 RESID 89 (R): CA 59.029 59.029 57.017 2.011 RESID 89 (R): CB 29.273 29.273 29.547 -0.274 RESID 89 (R): H 8.320 8.320 8.014 0.306 RESID 90 (K): N 124.436 124.436 121.370 3.066 RESID 90 (K): HA 3.929 3.929 4.110 -0.181 RESID 90 (K): CA 59.862 59.862 58.696 1.167 RESID 90 (K): H 7.379 7.379 7.960 -0.581 RESID 91 (A): N 121.179 121.179 120.087 1.092 RESID 91 (A): HA 3.492 3.492 3.861 -0.369 RESID 91 (A): CA 55.053 55.053 54.735 0.318 RESID 91 (A): CB 15.445 15.445 17.541 -2.096 RESID 91 (A): H 8.460 8.460 7.882 0.578 RESID 92 (A): N 118.165 118.165 121.629 -3.464 RESID 92 (A): HA 4.124 4.124 4.341 -0.217 RESID 92 (A): CA 54.867 54.867 54.845 0.022 RESID 92 (A): CB 18.020 18.020 18.594 -0.574 RESID 92 (A): H 7.871 7.871 7.566 0.305 RESID 93 (A): N 123.065 123.065 121.528 1.537 RESID 93 (A): HA 3.990 3.990 4.266 -0.276 RESID 93 (A): CA 55.337 55.337 54.842 0.495 RESID 93 (A): CB 16.621 16.621 18.453 -1.832 RESID 93 (A): H 7.649 7.649 7.578 0.071 RESID 94 (L): N 117.762 117.762 119.499 -1.737 RESID 94 (L): HA 4.116 4.116 3.855 0.261 RESID 94 (L): CA 57.650 57.650 57.679 -0.029 RESID 94 (L): CB 41.802 41.802 41.463 0.339 RESID 94 (L): H 7.847 7.847 8.289 -0.442 RESID 95 (E): N 121.139 121.139 119.077 2.062 RESID 95 (E): HA 3.355 3.355 4.097 -0.742 RESID 95 (E): CA 59.128 59.128 59.670 -0.542 RESID 95 (E): CB 29.393 29.393 29.770 -0.377 RESID 95 (E): H 8.971 8.971 8.300 0.671 RESID 96 (A): N 124.630 124.630 120.306 4.324 RESID 96 (A): HA 3.951 3.951 4.156 -0.205 RESID 96 (A): CA 54.572 54.572 54.025 0.547 RESID 96 (A): CB 17.359 17.359 18.698 -1.339 RESID 96 (A): H 7.890 7.890 7.706 0.184 RESID 97 (M): N 115.484 115.484 116.921 -1.437 RESID 97 (M): HA 3.714 3.714 4.413 -0.699 RESID 97 (M): CA 56.071 56.071 53.982 2.089 RESID 97 (M): CB 33.654 33.654 31.928 1.726 RESID 97 (M): H 7.155 7.155 7.529 -0.374 RESID 98 (K): N 112.882 112.882 114.387 -1.505 RESID 98 (K): HA 2.730 2.730 3.193 -0.463 RESID 98 (K): CA 56.752 56.752 57.359 -0.607 RESID 98 (K): CB 28.120 28.120 29.224 -1.104 RESID 98 (K): H 7.597 7.597 7.564 0.033 RESID 99 (D): N 120.642 120.642 120.546 0.096 RESID 99 (D): HA 4.837 4.837 4.717 0.120 RESID 99 (D): CA 50.762 50.762 53.323 -2.561 RESID 99 (D): CB 37.679 37.679 38.957 -1.278 RESID 99 (D): H 7.888 7.888 7.980 -0.092 RESID 100 (Y): N 117.948 117.948 120.028 -2.080 RESID 100 (Y): HA 3.945 3.945 4.253 -0.308 RESID 100 (Y): CA 61.934 61.934 60.479 1.455 RESID 100 (Y): CB 37.639 37.639 37.252 0.387 RESID 100 (Y): H 6.984 6.984 7.329 -0.345 RESID 101 (T): N 113.752 113.752 109.403 4.349 RESID 101 (T): HA 4.008 4.008 4.087 -0.079 RESID 101 (T): CA 65.857 65.857 65.232 0.625 RESID 101 (T): CB 67.689 67.689 68.365 -0.676 RESID 101 (T): H 8.543 8.543 8.485 0.058 RESID 102 (K): N 120.641 120.641 121.034 -0.393 RESID 102 (K): HA 4.142 4.142 4.735 -0.593 RESID 102 (K): CA 59.086 59.086 57.266 1.820 RESID 102 (K): CB 32.179 32.179 32.284 -0.105 RESID 102 (K): H 7.348 7.348 7.662 -0.314 RESID 103 (A): N 120.302 120.302 123.700 -3.398 RESID 103 (A): HA 3.665 3.665 3.932 -0.267 RESID 103 (A): CA 55.656 55.656 55.324 0.332 RESID 103 (A): CB 18.889 18.889 18.636 0.253 RESID 103 (A): H 8.344 8.344 8.374 -0.030 RESID 104 (M): N 116.430 116.430 115.269 1.161 RESID 104 (M): HA 3.939 3.939 4.471 -0.532 RESID 104 (M): CA 61.020 61.020 59.264 1.756 RESID 104 (M): CB 33.904 33.904 32.267 1.637 RESID 104 (M): H 8.375 8.375 8.342 0.033 RESID 105 (D): N 117.449 117.449 120.834 -3.385 RESID 105 (D): HA 4.510 4.510 4.416 0.094 RESID 105 (D): CA 57.113 57.113 57.564 -0.451 RESID 105 (D): CB 40.209 40.209 40.264 -0.055 RESID 105 (D): H 7.319 7.319 8.316 -0.997 RESID 106 (V): N 121.168 121.168 119.954 1.214 RESID 106 (V): HA 3.750 3.750 3.831 -0.081 RESID 106 (V): CA 65.980 65.980 65.457 0.523 RESID 106 (V): CB 30.761 30.761 31.543 -0.782 RESID 106 (V): H 7.825 7.825 7.599 0.226 RESID 107 (Y): N 120.714 120.714 120.127 0.587 RESID 107 (Y): HA 4.271 4.271 4.205 0.066 RESID 107 (Y): CA 62.453 62.453 61.862 0.591 RESID 107 (Y): CB 38.154 38.154 37.673 0.481 RESID 107 (Y): H 9.215 9.215 8.373 0.842 RESID 108 (Q): N 117.293 117.293 118.732 -1.439 RESID 108 (Q): HA 3.833 3.833 3.891 -0.058 RESID 108 (Q): CA 58.702 58.702 58.948 -0.246 RESID 108 (Q): CB 28.245 28.245 28.227 0.017 RESID 108 (Q): H 8.605 8.605 7.957 0.648 RESID 109 (K): N 120.342 120.342 118.764 1.578 RESID 109 (K): HA 4.002 4.002 4.043 -0.041 RESID 109 (K): CA 58.537 58.537 58.641 -0.104 RESID 109 (K): CB 31.022 31.022 32.072 -1.050 RESID 109 (K): H 7.571 7.571 8.231 -0.660 RESID 110 (A): N 119.851 119.851 121.958 -2.107 RESID 110 (A): HA 3.779 3.779 3.979 -0.200 RESID 110 (A): CA 55.052 55.052 54.910 0.142 RESID 110 (A): CB 17.688 17.688 18.170 -0.482 RESID 110 (A): H 7.693 7.693 7.812 -0.119 RESID 111 (L): N 117.859 117.859 118.172 -0.313 RESID 111 (L): HA 4.077 4.077 4.016 0.061 RESID 111 (L): CA 56.211 56.211 57.260 -1.049 RESID 111 (L): CB 41.809 41.809 41.917 -0.108 RESID 111 (L): H 7.811 7.811 8.068 -0.257 RESID 112 (D): N 118.421 118.421 118.038 0.383 RESID 112 (D): HA 4.251 4.251 4.379 -0.128 RESID 112 (D): CA 55.762 55.762 56.419 -0.657 RESID 112 (D): CB 39.195 39.195 41.206 -2.011 RESID 112 (D): H 8.099 8.099 7.809 0.290 RESID 113 (L): N 120.299 120.299 118.827 1.472 RESID 113 (L): HA 4.157 4.157 4.056 0.101 RESID 113 (L): CA 56.534 56.534 56.566 -0.032 RESID 113 (L): CB 42.479 42.479 42.387 0.092 RESID 113 (L): H 7.319 7.319 7.507 -0.188 RESID 114 (D): N 118.196 118.196 113.845 4.351 RESID 114 (D): HA 4.638 4.638 4.749 -0.111 RESID 114 (D): CA 53.188 53.188 53.665 -0.477 RESID 114 (D): CB 41.267 41.267 42.883 -1.617 RESID 114 (D): H 8.190 8.190 7.615 0.575 RESID 115 (S): N 121.421 121.421 120.385 1.036 RESID 115 (S): HA 4.272 4.272 4.272 0.000 RESID 115 (S): CA 60.133 60.133 60.778 -0.645 RESID 115 (S): CB 62.791 62.791 63.165 -0.374 RESID 115 (S): H 8.775 8.775 8.726 0.049 RESID 116 (S): N 116.860 116.860 116.839 0.021 RESID 116 (S): HA 4.481 4.481 4.333 0.148 RESID 116 (S): CA 57.961 57.961 59.550 -1.589 RESID 116 (S): CB 63.960 63.960 62.638 1.322 RESID 116 (S): H 8.404 8.404 7.901 0.503 RESID 117 (C): N 121.814 121.814 121.777 0.037 RESID 117 (C): HA 4.311 4.311 4.542 -0.231 RESID 117 (C): CA 58.972 58.972 58.025 0.947 RESID 117 (C): CB 25.866 25.866 26.689 -0.824 RESID 117 (C): H 7.401 7.401 7.758 -0.357 RESID 118 (K): N 105.939 105.939 120.830 -14.891 RESID 118 (K): HA 3.972 3.972 3.875 0.097 RESID 118 (K): CA 58.867 58.867 59.206 -0.340 RESID 118 (K): CB 32.356 32.356 31.583 0.773 RESID 118 (K): H 8.647 8.647 7.907 0.740 RESID 119 (E): N 117.724 117.724 118.145 -0.421 RESID 119 (E): HA 4.131 4.131 4.086 0.045 RESID 119 (E): CA 59.000 59.000 58.882 0.118 RESID 119 (E): CB 29.472 29.472 28.905 0.567 RESID 119 (E): H 8.998 8.998 8.413 0.585 RESID 120 (A): N 120.855 120.855 120.902 -0.047 RESID 120 (A): HA 4.368 4.368 4.343 0.025 RESID 120 (A): CA 53.306 53.306 54.218 -0.912 RESID 120 (A): CB 18.113 18.113 18.644 -0.531 RESID 120 (A): H 7.494 7.494 8.397 -0.903 RESID 121 (A): N 123.265 123.265 122.230 1.035 RESID 121 (A): HA 3.995 3.995 4.066 -0.071 RESID 121 (A): CA 54.792 54.792 54.994 -0.202 RESID 121 (A): CB 17.804 17.804 18.373 -0.569 RESID 121 (A): H 7.914 7.914 7.624 0.290 RESID 122 (D): N 118.732 118.732 118.417 0.315 RESID 122 (D): HA 4.271 4.271 4.282 -0.011 RESID 122 (D): CA 56.242 56.242 57.378 -1.136 RESID 122 (D): CB 39.115 39.115 40.693 -1.578 RESID 122 (D): H 8.964 8.964 7.861 1.103 RESID 123 (G): N 108.568 108.568 106.870 1.698 RESID 123 (G): CA 46.614 46.614 46.512 0.102 RESID 123 (G): H 7.572 7.572 7.533 0.039 RESID 124 (Y): N 122.944 122.944 123.288 -0.344 RESID 124 (Y): HA 3.614 3.614 3.974 -0.360 RESID 124 (Y): CA 63.184 63.184 59.768 3.416 RESID 124 (Y): CB 37.897 37.897 38.151 -0.254 RESID 124 (Y): H 8.162 8.162 7.742 0.420 RESID 125 (Q): N 115.988 115.988 117.724 -1.736 RESID 125 (Q): HA 3.875 3.875 3.599 0.276 RESID 125 (Q): CA 58.620 58.620 58.740 -0.120 RESID 125 (Q): CB 28.137 28.137 27.881 0.256 RESID 125 (Q): H 7.510 7.510 7.791 -0.281 RESID 126 (R): N 118.626 118.626 119.982 -1.356 RESID 126 (R): HA 3.933 3.933 4.069 -0.136 RESID 126 (R): CA 59.817 59.817 58.584 1.233 RESID 126 (R): CB 31.092 31.092 29.731 1.361 RESID 126 (R): H 8.139 8.139 7.932 0.207 RESID 127 (C): N 116.985 116.985 117.760 -0.775 RESID 127 (C): HA 3.889 3.889 4.192 -0.303 RESID 127 (C): CA 63.963 63.963 61.733 2.229 RESID 127 (C): CB 27.766 27.766 27.849 -0.083 RESID 127 (C): H 8.097 8.097 7.652 0.445 RESID 128 (M): N 120.493 120.493 119.816 0.677 RESID 128 (M): HA 3.989 3.989 3.937 0.052 RESID 128 (M): CA 58.420 58.420 58.752 -0.332 RESID 128 (M): CB 31.539 31.539 31.986 -0.447 RESID 128 (M): H 8.163 8.163 8.064 0.099 RESID 129 (M): N 115.583 115.583 115.943 -0.360 RESID 129 (M): HA 4.211 4.211 4.272 -0.061 RESID 129 (M): CA 56.677 56.677 57.882 -1.205 RESID 129 (M): CB 31.951 31.951 32.366 -0.415 RESID 129 (M): H 7.723 7.723 7.441 0.282 RESID 130 (A): N 121.061 121.061 119.694 1.367 RESID 130 (A): HA 3.908 3.908 3.818 0.090 RESID 130 (A): CA 53.080 53.080 54.074 -0.994 RESID 130 (A): CB 16.504 16.504 17.961 -1.457 RESID 130 (A): H 7.458 7.458 7.306 0.152 RESID 131 (Q): N 114.560 114.560 115.924 -1.364 RESID 131 (Q): HA 4.006 4.006 4.213 -0.207 RESID 131 (Q): CA 56.803 56.803 57.732 -0.929 RESID 131 (Q): CB 29.105 29.105 29.136 -0.031 RESID 131 (Q): H 7.214 7.214 7.234 -0.020 RESID 132 (Y): N 117.856 117.856 119.322 -1.466 RESID 132 (Y): HA 4.642 4.642 4.672 -0.030 RESID 132 (Y): CA 57.558 57.558 55.324 2.234 RESID 132 (Y): CB 38.312 38.312 36.167 2.145 RESID 132 (Y): H 7.545 7.545 7.346 0.199 N HA C CA CB H RESID 3 (H): 0.448 0.330 ----- ----- -1.022 0.003 RESID 4 (H): -1.911 0.230 ----- -2.170 -2.114 0.365 RESID 5 (H): -0.211 0.082 ----- -0.465 0.063 0.351 RESID 6 (H): -4.290 -0.094 ----- -0.113 -2.710 0.983 RESID 7 (H): -5.305 0.506 ----- -1.793 -0.303 0.361 RESID 8 (H): -3.933 0.583 ----- -1.426 0.358 0.471 RESID 9 (S): 2.548 0.036 ----- -0.689 0.282 0.240 RESID 10 (H): -7.483 0.116 ----- ----- ----- 0.256 RESID 11 (M): 3.915 0.048 ----- -1.228 -0.714 0.800 RESID 12 (N): 3.469 0.492 ----- -1.912 0.358 0.774 RESID 13 (P): ----- 0.015 ----- -1.260 -0.361 ----- RESID 14 (D): 3.726 -0.094 ----- -0.007 -1.419 0.745 RESID 15 (L): -2.663 0.051 ----- -0.703 -0.565 -0.594 RESID 16 (A): 0.789 0.004 ----- -1.326 -0.243 0.312 RESID 17 (L): 3.907 -0.235 ----- -0.937 -0.444 0.081 RESID 18 (M): 0.917 -0.053 ----- 0.083 -0.195 0.424 RESID 19 (V): -0.357 0.072 ----- -1.646 -0.025 0.283 RESID 20 (K): 4.372 -0.109 ----- -1.426 0.390 0.488 RESID 21 (N): -0.548 -0.131 ----- -1.596 -0.595 0.730 RESID 22 (K): 2.406 -0.516 ----- -0.445 -0.345 0.835 RESID 23 (G): -0.993 ----- ----- 0.487 ----- 0.250 RESID 24 (N): -1.225 -0.116 ----- -0.414 -0.969 0.008 RESID 25 (E): 0.174 -0.092 ----- -0.238 -0.326 0.546 RESID 26 (C): -1.997 -0.001 ----- 0.204 0.115 0.103 RESID 27 (F): 1.165 -0.389 ----- 0.044 1.085 0.860 RESID 28 (Q): 2.030 -0.001 ----- 0.353 -0.138 0.692 RESID 29 (K): -0.622 0.024 ----- 0.147 -0.058 -0.159 RESID 30 (G): 0.890 ----- ----- -0.275 ----- -0.212 RESID 31 (D): -3.219 -0.165 ----- -2.616 -0.589 -0.044 RESID 32 (Y): -2.797 -0.441 ----- -0.318 ----- -0.693 RESID 33 (P): ----- -0.059 ----- 0.682 -0.219 ----- RESID 34 (Q): -2.374 0.022 ----- -0.529 0.937 -1.178 RESID 35 (A): -0.378 0.138 ----- 0.755 0.406 0.615 RESID 36 (M): 0.781 -0.116 ----- 0.033 -1.841 0.877 RESID 37 (K): 3.733 -0.122 ----- 0.230 0.204 0.065 RESID 38 (H): -1.039 0.324 ----- -0.886 -1.489 0.195 RESID 39 (Y): 0.396 0.054 ----- 1.268 -0.071 1.151 RESID 40 (T): 0.292 0.040 ----- 0.571 0.257 0.438 RESID 41 (E): 0.338 -0.047 ----- -0.387 -0.592 0.097 RESID 42 (A): 1.562 -0.152 ----- 0.537 -0.083 0.812 RESID 43 (I): 5.244 -0.382 ----- 0.923 0.510 0.542 RESID 44 (K): 0.211 -0.195 ----- 0.813 -0.108 -0.042 RESID 45 (R): -1.234 -0.208 ----- 0.526 -0.881 -0.422 RESID 46 (N): 0.401 0.010 ----- -0.104 -0.806 -0.257 RESID 47 (P): ----- 0.050 ----- -0.387 -0.223 ----- RESID 48 (K): 0.051 0.391 ----- -2.555 -0.620 -0.062 RESID 49 (D): -2.096 0.057 ----- -1.774 -1.155 -0.256 RESID 50 (A): 0.075 0.091 ----- 0.156 1.681 0.337 RESID 51 (K): -2.151 -0.000 ----- 0.964 0.448 0.160 RESID 52 (L): -2.733 0.069 ----- -0.110 1.576 -0.054 RESID 53 (Y): -0.886 -0.401 ----- 0.784 0.342 -0.325 RESID 54 (S): -2.142 -0.345 ----- 1.312 -0.797 -0.547 RESID 55 (N): -0.990 -0.228 ----- 0.184 -1.362 -0.083 RESID 56 (R): 2.314 0.297 ----- 2.879 -0.476 0.670 RESID 57 (A): 1.664 -0.045 ----- 0.990 1.570 0.798 RESID 58 (A): 0.224 -0.163 ----- 1.041 -0.280 -0.229 RESID 59 (C): -0.970 -0.525 ----- 1.684 -1.354 0.013 RESID 60 (Y): -0.522 0.106 ----- 0.425 0.770 0.556 RESID 61 (T): 4.728 1.651 ----- 1.989 -0.340 0.552 RESID 62 (K): 1.774 -0.263 ----- -0.705 -1.198 -0.235 RESID 63 (L): -1.055 -0.189 ----- -0.598 -0.615 -0.198 RESID 64 (L): -1.766 -1.391 ----- -1.784 -1.909 -0.319 RESID 65 (E): 0.587 -0.126 ----- -1.673 -0.308 -0.193 RESID 66 (F): -1.994 -0.118 ----- -1.009 -0.448 -1.052 RESID 67 (Q): -0.759 -0.079 ----- -0.119 -1.097 -0.022 RESID 68 (L): 0.586 -0.265 ----- 1.018 -2.853 -0.423 RESID 69 (A): -1.564 -0.015 ----- 0.608 0.233 -0.022 RESID 70 (L): 0.521 0.001 ----- 0.731 -0.511 0.392 RESID 71 (K): 0.450 -0.210 ----- 0.523 ----- 0.146 RESID 72 (D): 1.554 -0.162 ----- -0.807 -0.887 -0.816 RESID 73 (C): 1.120 -0.304 ----- 0.606 -1.429 0.743 RESID 74 (E): -2.684 -0.123 ----- -0.635 -1.209 -0.036 RESID 75 (E): 1.672 -0.265 ----- 0.623 -3.382 -0.554 RESID 76 (C): -1.552 -0.167 ----- 2.824 -0.240 0.079 RESID 77 (I): -1.642 -0.729 ----- 0.336 0.864 0.456 RESID 78 (Q): -1.148 -0.224 ----- 0.277 -0.513 -0.056 RESID 79 (L): -0.502 -0.180 ----- 0.388 1.295 0.852 RESID 80 (E): 0.100 0.062 ----- 0.167 -0.173 0.419 RESID 81 (P): ----- 0.134 ----- 0.431 -0.858 ----- RESID 82 (T): -3.627 0.372 ----- 0.648 0.036 0.275 RESID 83 (F): -0.842 0.635 ----- -1.939 -0.966 0.579 RESID 84 (I): 2.962 0.509 ----- -1.385 0.477 0.865 RESID 85 (K): -3.465 0.348 ----- -2.628 0.127 -1.774 RESID 86 (G): -4.155 ----- ----- 0.912 ----- -1.029 RESID 87 (Y): -6.215 -0.348 ----- -0.586 -0.075 -1.215 RESID 88 (T): -2.523 0.146 ----- 0.830 -2.181 0.076 RESID 89 (R): 1.636 -0.240 ----- 2.011 -0.274 0.306 RESID 90 (K): 3.066 -0.181 ----- 1.167 ----- -0.581 RESID 91 (A): 1.092 -0.369 ----- 0.318 -2.096 0.578 RESID 92 (A): -3.464 -0.217 ----- 0.022 -0.574 0.305 RESID 93 (A): 1.537 -0.276 ----- 0.495 -1.832 0.071 RESID 94 (L): -1.737 0.261 ----- -0.029 0.339 -0.442 RESID 95 (E): 2.062 -0.742 ----- -0.542 -0.377 0.671 RESID 96 (A): 4.324 -0.205 ----- 0.547 -1.339 0.184 RESID 97 (M): -1.437 -0.699 ----- 2.089 1.726 -0.374 RESID 98 (K): -1.505 -0.463 ----- -0.607 -1.104 0.033 RESID 99 (D): 0.096 0.120 ----- -2.561 -1.278 -0.092 RESID 100 (Y): -2.080 -0.308 ----- 1.455 0.387 -0.345 RESID 101 (T): 4.349 -0.079 ----- 0.625 -0.676 0.058 RESID 102 (K): -0.393 -0.593 ----- 1.820 -0.105 -0.314 RESID 103 (A): -3.398 -0.267 ----- 0.332 0.253 -0.030 RESID 104 (M): 1.161 -0.532 ----- 1.756 1.637 0.033 RESID 105 (D): -3.385 0.094 ----- -0.451 -0.055 -0.997 RESID 106 (V): 1.214 -0.081 ----- 0.523 -0.782 0.226 RESID 107 (Y): 0.587 0.066 ----- 0.591 0.481 0.842 RESID 108 (Q): -1.439 -0.058 ----- -0.246 0.017 0.648 RESID 109 (K): 1.578 -0.041 ----- -0.104 -1.050 -0.660 RESID 110 (A): -2.107 -0.200 ----- 0.142 -0.482 -0.119 RESID 111 (L): -0.313 0.061 ----- -1.049 -0.108 -0.257 RESID 112 (D): 0.383 -0.128 ----- -0.657 -2.011 0.290 RESID 113 (L): 1.472 0.101 ----- -0.032 0.092 -0.188 RESID 114 (D): 4.351 -0.111 ----- -0.477 -1.617 0.575 RESID 115 (S): 1.036 0.000 ----- -0.645 -0.374 0.049 RESID 116 (S): 0.021 0.148 ----- -1.589 1.322 0.503 RESID 117 (C): 0.037 -0.231 ----- 0.947 -0.824 -0.357 RESID 118 (K): -14.891 0.097 ----- -0.340 0.773 0.740 RESID 119 (E): -0.421 0.045 ----- 0.118 0.567 0.585 RESID 120 (A): -0.047 0.025 ----- -0.912 -0.531 -0.903 RESID 121 (A): 1.035 -0.071 ----- -0.202 -0.569 0.290 RESID 122 (D): 0.315 -0.011 ----- -1.136 -1.578 1.103 RESID 123 (G): 1.698 ----- ----- 0.102 ----- 0.039 RESID 124 (Y): -0.344 -0.360 ----- 3.416 -0.254 0.420 RESID 125 (Q): -1.736 0.276 ----- -0.120 0.256 -0.281 RESID 126 (R): -1.356 -0.136 ----- 1.233 1.361 0.207 RESID 127 (C): -0.775 -0.303 ----- 2.229 -0.083 0.445 RESID 128 (M): 0.677 0.052 ----- -0.332 -0.447 0.099 RESID 129 (M): -0.360 -0.061 ----- -1.205 -0.415 0.282 RESID 130 (A): 1.367 0.090 ----- -0.994 -1.457 0.152 RESID 131 (Q): -1.364 -0.207 ----- -0.929 -0.031 -0.020 RESID 132 (Y): -1.466 -0.030 ----- 2.234 2.145 0.199 DATA CS_STAT_INFO N RMS: 2.618 ppm Count: 127 Average Difference: 0.267 +/- 2.614 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 136 Average Difference: 0.083 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 129 Average Difference: 0.030 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.026 ppm Count: 122 Average Difference: 0.355 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 127 Average Difference: -0.116 +/- 0.520 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.986 109.986 111.894 -1.908 RESID 2 (G): CA 44.810 44.810 45.316 -0.506 RESID 2 (G): H 8.520 8.520 8.762 -0.242 RESID 3 (H): N 117.442 117.442 123.473 -6.031 RESID 3 (H): HA 4.620 4.620 4.832 -0.212 RESID 3 (H): CB 28.428 28.428 30.099 -1.671 RESID 3 (H): H 8.406 8.406 8.151 0.255 RESID 4 (H): N 118.932 118.932 122.738 -3.806 RESID 4 (H): HA 4.628 4.628 4.662 -0.034 RESID 4 (H): CA 54.907 54.907 55.519 -0.612 RESID 4 (H): CB 28.198 28.198 31.762 -3.564 RESID 4 (H): H 8.552 8.552 8.642 -0.090 RESID 5 (H): N 119.580 119.580 122.155 -2.575 RESID 5 (H): HA 4.648 4.648 4.598 0.050 RESID 5 (H): CA 55.133 55.133 55.660 -0.527 RESID 5 (H): CB 28.761 28.761 30.291 -1.530 RESID 5 (H): H 8.615 8.615 8.536 0.079 RESID 6 (H): N 121.369 121.369 120.506 0.863 RESID 6 (H): HA 4.648 4.648 4.423 0.225 RESID 6 (H): CA 54.949 54.949 55.393 -0.444 RESID 6 (H): CB 29.100 29.100 30.396 -1.296 RESID 6 (H): H 8.732 8.732 8.347 0.385 RESID 7 (H): N 120.276 120.276 117.725 2.551 RESID 7 (H): HA 4.642 4.642 4.425 0.217 RESID 7 (H): CA 55.147 55.147 56.107 -0.960 RESID 7 (H): CB 28.825 28.825 30.407 -1.581 RESID 7 (H): H 8.708 8.708 8.166 0.542 RESID 8 (H): N 120.007 120.007 119.882 0.125 RESID 8 (H): HA 4.696 4.696 4.565 0.131 RESID 8 (H): CA 54.861 54.861 56.859 -1.998 RESID 8 (H): CB 28.696 28.696 30.866 -2.170 RESID 8 (H): H 8.708 8.708 8.832 -0.124 RESID 9 (S): N 117.977 117.977 115.802 2.175 RESID 9 (S): HA 4.404 4.404 4.495 -0.091 RESID 9 (S): CA 57.718 57.718 59.742 -2.024 RESID 9 (S): CB 63.246 63.246 63.303 -0.057 RESID 9 (S): H 8.535 8.535 8.543 -0.008 RESID 10 (H): N 120.441 120.441 126.329 -5.888 RESID 10 (H): HA 4.695 4.695 4.831 -0.136 RESID 10 (H): H 8.744 8.744 8.316 0.428 RESID 11 (M): N 122.004 122.004 120.059 1.945 RESID 11 (M): HA 4.427 4.427 4.298 0.129 RESID 11 (M): CA 54.665 54.665 57.792 -3.127 RESID 11 (M): CB 32.913 32.913 32.837 0.076 RESID 11 (M): H 8.443 8.443 8.578 -0.135 RESID 12 (N): N 121.852 121.852 116.268 5.584 RESID 12 (N): HA 4.937 4.937 5.054 -0.117 RESID 12 (N): CA 51.380 51.380 52.015 -0.635 RESID 12 (N): CB 38.313 38.313 39.099 -0.786 RESID 12 (N): H 8.631 8.631 7.907 0.724 RESID 13 (P): HA 4.360 4.360 4.225 0.135 RESID 13 (P): CA 63.149 63.149 63.863 -0.714 RESID 13 (P): CB 31.752 31.752 32.113 -0.361 RESID 14 (D): N 119.643 119.643 115.792 3.851 RESID 14 (D): HA 4.543 4.543 4.634 -0.091 RESID 14 (D): CA 54.028 54.028 54.157 -0.129 RESID 14 (D): CB 39.762 39.762 40.997 -1.235 RESID 14 (D): H 8.344 8.344 7.833 0.511 RESID 15 (L): N 123.333 123.333 125.883 -2.550 RESID 15 (L): HA 4.149 4.149 4.137 0.012 RESID 15 (L): CA 56.443 56.443 57.703 -1.260 RESID 15 (L): CB 41.376 41.376 42.004 -0.628 RESID 15 (L): H 8.119 8.119 8.624 -0.505 RESID 16 (A): N 121.879 121.879 120.589 1.290 RESID 16 (A): HA 4.114 4.114 4.106 0.008 RESID 16 (A): CA 53.370 53.370 54.500 -1.130 RESID 16 (A): CB 18.048 18.048 18.523 -0.475 RESID 16 (A): H 8.212 8.212 8.016 0.196 RESID 17 (L): N 118.990 118.990 116.280 2.710 RESID 17 (L): HA 4.139 4.139 4.248 -0.109 RESID 17 (L): CA 56.109 56.109 57.661 -1.552 RESID 17 (L): CB 41.376 41.376 41.854 -0.478 RESID 17 (L): H 7.719 7.719 7.577 0.142 RESID 18 (M): N 118.534 118.534 117.896 0.638 RESID 18 (M): HA 4.274 4.274 4.289 -0.015 RESID 18 (M): CA 56.497 56.497 56.958 -0.460 RESID 18 (M): CB 31.787 31.787 31.394 0.393 RESID 18 (M): H 7.996 7.996 7.627 0.369 RESID 19 (V): N 119.243 119.243 119.102 0.141 RESID 19 (V): HA 3.833 3.833 3.868 -0.035 RESID 19 (V): CA 63.734 63.734 65.485 -1.751 RESID 19 (V): CB 31.656 31.656 31.996 -0.340 RESID 19 (V): H 7.915 7.915 7.873 0.042 RESID 20 (K): N 123.321 123.321 118.965 4.356 RESID 20 (K): HA 3.977 3.977 4.139 -0.162 RESID 20 (K): CA 58.343 58.343 59.823 -1.480 RESID 20 (K): CB 31.996 31.996 31.690 0.306 RESID 20 (K): H 8.139 8.139 7.694 0.445 RESID 21 (N): N 118.732 118.732 118.526 0.206 RESID 21 (N): HA 4.578 4.578 4.512 0.066 RESID 21 (N): CA 54.240 54.240 56.091 -1.851 RESID 21 (N): CB 37.739 37.739 38.115 -0.376 RESID 21 (N): H 8.349 8.349 7.813 0.536 RESID 22 (K): N 121.941 121.941 119.039 2.902 RESID 22 (K): HA 4.024 4.024 4.450 -0.426 RESID 22 (K): CA 58.310 58.310 58.365 -0.055 RESID 22 (K): CB 31.519 31.519 31.326 0.193 RESID 22 (K): H 8.185 8.185 7.425 0.760 RESID 23 (G): N 107.792 107.792 109.011 -1.219 RESID 23 (G): CA 47.766 47.766 47.152 0.614 RESID 23 (G): H 8.336 8.336 7.750 0.586 RESID 24 (N): N 120.049 120.049 119.166 0.883 RESID 24 (N): HA 4.584 4.584 4.698 -0.114 RESID 24 (N): CA 55.201 55.201 55.129 0.072 RESID 24 (N): CB 37.570 37.570 38.548 -0.978 RESID 24 (N): H 8.337 8.337 8.030 0.307 RESID 25 (E): N 121.510 121.510 120.140 1.370 RESID 25 (E): HA 4.047 4.047 4.142 -0.095 RESID 25 (E): CA 58.976 58.976 58.788 0.188 RESID 25 (E): CB 29.103 29.103 29.427 -0.324 RESID 25 (E): H 8.366 8.366 7.574 0.792 RESID 26 (C): N 116.512 116.512 118.187 -1.675 RESID 26 (C): HA 4.102 4.102 4.050 0.052 RESID 26 (C): CA 63.004 63.004 63.323 -0.319 RESID 26 (C): CB 26.256 26.256 25.976 0.280 RESID 26 (C): H 8.092 8.092 8.116 -0.024 RESID 27 (F): N 122.066 122.066 120.003 2.063 RESID 27 (F): HA 3.752 3.752 4.341 -0.589 RESID 27 (F): CA 61.480 61.480 61.499 -0.019 RESID 27 (F): CB 39.902 39.902 38.730 1.171 RESID 27 (F): H 8.756 8.756 7.923 0.833 RESID 28 (Q): N 119.430 119.430 119.082 0.348 RESID 28 (Q): HA 4.016 4.016 4.081 -0.065 RESID 28 (Q): CA 58.125 58.125 57.742 0.383 RESID 28 (Q): CB 28.210 28.210 28.338 -0.128 RESID 28 (Q): H 8.574 8.574 8.096 0.478 RESID 29 (K): N 116.011 116.011 117.689 -1.678 RESID 29 (K): HA 4.244 4.244 4.298 -0.054 RESID 29 (K): CA 56.098 56.098 55.507 0.591 RESID 29 (K): CB 32.536 32.536 32.292 0.243 RESID 29 (K): H 7.410 7.410 7.526 -0.116 RESID 30 (G): N 107.636 107.636 107.768 -0.132 RESID 30 (G): CA 44.583 44.583 44.982 -0.399 RESID 30 (G): H 7.566 7.566 7.895 -0.329 RESID 31 (D): N 120.587 120.587 124.003 -3.416 RESID 31 (D): HA 4.668 4.668 4.892 -0.224 RESID 31 (D): CA 51.041 51.041 53.163 -2.122 RESID 31 (D): CB 38.718 38.718 39.499 -0.781 RESID 31 (D): H 7.826 7.826 7.941 -0.115 RESID 32 (Y): N 120.190 120.190 123.486 -3.296 RESID 32 (Y): HA 3.772 3.772 4.632 -0.860 RESID 32 (Y): CA 62.254 62.254 60.206 2.048 RESID 32 (Y): H 7.313 7.313 7.897 -0.584 RESID 33 (P): HA 4.220 4.220 4.332 -0.112 RESID 33 (P): CA 66.355 66.355 65.678 0.677 RESID 33 (P): CB 31.287 31.287 31.351 -0.064 RESID 34 (Q): N 115.797 115.797 118.651 -2.854 RESID 34 (Q): HA 3.925 3.925 4.089 -0.164 RESID 34 (Q): CA 58.164 58.164 58.886 -0.722 RESID 34 (Q): CB 28.378 28.378 27.542 0.836 RESID 34 (Q): H 7.278 7.278 8.379 -1.101 RESID 35 (A): N 121.852 121.852 122.363 -0.511 RESID 35 (A): HA 4.072 4.072 3.957 0.115 RESID 35 (A): CA 55.597 55.597 54.800 0.797 RESID 35 (A): CB 18.545 18.545 18.246 0.299 RESID 35 (A): H 8.376 8.376 7.961 0.415 RESID 36 (M): N 116.867 116.867 117.649 -0.782 RESID 36 (M): HA 3.887 3.887 4.294 -0.407 RESID 36 (M): CA 59.400 59.400 58.550 0.851 RESID 36 (M): CB 30.626 30.626 32.596 -1.970 RESID 36 (M): H 8.538 8.538 7.657 0.881 RESID 37 (K): N 122.037 122.037 118.505 3.532 RESID 37 (K): HA 3.912 3.912 4.073 -0.161 RESID 37 (K): CA 59.225 59.225 59.311 -0.086 RESID 37 (K): CB 32.196 32.196 32.190 0.006 RESID 37 (K): H 7.599 7.599 8.200 -0.601 RESID 38 (H): N 117.718 117.718 119.520 -1.802 RESID 38 (H): HA 4.635 4.635 4.462 0.173 RESID 38 (H): CA 58.000 58.000 59.485 -1.485 RESID 38 (H): CB 28.000 28.000 29.999 -1.999 RESID 38 (H): H 7.908 7.908 7.910 -0.002 RESID 39 (Y): N 118.987 118.987 118.741 0.246 RESID 39 (Y): HA 4.465 4.465 4.237 0.228 RESID 39 (Y): CA 60.253 60.253 60.742 -0.489 RESID 39 (Y): CB 36.791 36.791 37.330 -0.539 RESID 39 (Y): H 9.156 9.156 8.059 1.097 RESID 40 (T): N 117.147 117.147 115.533 1.614 RESID 40 (T): HA 3.872 3.872 3.858 0.014 RESID 40 (T): CA 67.449 67.449 67.236 0.213 RESID 40 (T): CB 68.728 68.728 68.398 0.330 RESID 40 (T): H 8.476 8.476 7.756 0.720 RESID 41 (E): N 122.067 122.067 120.217 1.850 RESID 41 (E): HA 3.979 3.979 4.071 -0.092 RESID 41 (E): CA 58.745 58.745 58.546 0.199 RESID 41 (E): CB 28.723 28.723 28.943 -0.220 RESID 41 (E): H 7.762 7.762 7.596 0.166 RESID 42 (A): N 122.040 122.040 122.951 -0.911 RESID 42 (A): HA 3.969 3.969 4.079 -0.110 RESID 42 (A): CA 55.169 55.169 54.728 0.441 RESID 42 (A): CB 18.370 18.370 18.697 -0.327 RESID 42 (A): H 8.191 8.191 7.486 0.705 RESID 43 (I): N 122.662 122.662 118.382 4.280 RESID 43 (I): HA 3.316 3.316 3.927 -0.611 RESID 43 (I): CA 64.598 64.598 63.898 0.700 RESID 43 (I): CB 38.487 38.487 37.474 1.013 RESID 43 (I): H 8.427 8.427 8.272 0.155 RESID 44 (K): N 117.349 117.349 117.901 -0.552 RESID 44 (K): HA 3.941 3.941 4.044 -0.103 RESID 44 (K): CA 58.701 58.701 58.174 0.527 RESID 44 (K): CB 31.991 31.991 31.896 0.095 RESID 44 (K): H 7.473 7.473 7.461 0.012 RESID 45 (R): N 114.723 114.723 116.448 -1.725 RESID 45 (R): HA 4.173 4.173 4.294 -0.121 RESID 45 (R): CA 57.406 57.406 57.096 0.309 RESID 45 (R): CB 30.337 30.337 31.136 -0.799 RESID 45 (R): H 7.150 7.150 7.681 -0.531 RESID 46 (N): N 115.919 115.919 117.054 -1.135 RESID 46 (N): HA 5.073 5.073 5.128 -0.055 RESID 46 (N): CA 51.157 51.157 51.133 0.025 RESID 46 (N): CB 38.631 38.631 39.171 -0.540 RESID 46 (N): H 7.885 7.885 8.135 -0.250 RESID 47 (P): HA 4.732 4.732 4.721 0.011 RESID 47 (P): CA 64.205 64.205 64.568 -0.363 RESID 47 (P): CB 31.954 31.954 32.311 -0.357 RESID 48 (K): N 118.494 118.494 119.147 -0.653 RESID 48 (K): HA 4.635 4.635 4.340 0.295 RESID 48 (K): CA 55.000 55.000 56.876 -1.876 RESID 48 (K): CB 31.427 31.427 31.893 -0.466 RESID 48 (K): H 8.154 8.154 8.591 -0.437 RESID 49 (D): N 119.387 119.387 121.057 -1.670 RESID 49 (D): HA 4.690 4.690 4.707 -0.017 RESID 49 (D): CA 52.878 52.878 54.369 -1.491 RESID 49 (D): CB 40.026 40.026 39.745 0.281 RESID 49 (D): H 7.317 7.317 8.067 -0.750 RESID 50 (A): N 128.206 128.206 126.828 1.378 RESID 50 (A): HA 4.041 4.041 4.144 -0.103 RESID 50 (A): CA 55.564 55.564 55.040 0.524 RESID 50 (A): CB 20.090 20.090 18.867 1.223 RESID 50 (A): H 8.466 8.466 7.773 0.693 RESID 51 (K): N 113.628 113.628 116.518 -2.890 RESID 51 (K): HA 3.877 3.877 4.169 -0.292 RESID 51 (K): CA 59.314 59.314 58.742 0.572 RESID 51 (K): CB 31.320 31.320 31.312 0.007 RESID 51 (K): H 7.985 7.985 8.016 -0.031 RESID 52 (L): N 117.207 117.207 121.198 -3.991 RESID 52 (L): HA 3.672 3.672 3.912 -0.240 RESID 52 (L): CA 57.278 57.278 57.536 -0.258 RESID 52 (L): CB 42.092 42.092 40.976 1.116 RESID 52 (L): H 7.323 7.323 7.688 -0.365 RESID 53 (Y): N 116.167 116.167 117.785 -1.618 RESID 53 (Y): HA 3.878 3.878 4.035 -0.157 RESID 53 (Y): CA 61.573 61.573 61.562 0.011 RESID 53 (Y): CB 38.147 38.147 37.592 0.555 RESID 53 (Y): H 6.955 6.955 7.745 -0.790 RESID 54 (S): N 112.799 112.799 113.896 -1.097 RESID 54 (S): HA 3.976 3.976 4.139 -0.163 RESID 54 (S): CA 61.200 61.200 60.372 0.828 RESID 54 (S): CB 62.184 62.184 62.742 -0.558 RESID 54 (S): H 7.661 7.661 8.193 -0.532 RESID 55 (N): N 119.126 119.126 120.190 -1.064 RESID 55 (N): HA 4.099 4.099 4.275 -0.176 RESID 55 (N): CA 55.241 55.241 55.481 -0.240 RESID 55 (N): CB 36.277 36.277 37.928 -1.651 RESID 55 (N): H 7.729 7.729 7.872 -0.143 RESID 56 (R): N 122.589 122.589 120.733 1.856 RESID 56 (R): HA 4.133 4.133 3.786 0.347 RESID 56 (R): CA 61.560 61.560 58.919 2.642 RESID 56 (R): CB 29.069 29.069 29.999 -0.930 RESID 56 (R): H 8.329 8.329 7.136 1.193 RESID 57 (A): N 122.569 122.569 120.668 1.901 RESID 57 (A): HA 4.260 4.260 4.239 0.021 RESID 57 (A): CA 56.075 56.075 54.841 1.234 RESID 57 (A): CB 19.889 19.889 18.413 1.476 RESID 57 (A): H 8.857 8.857 8.041 0.816 RESID 58 (A): N 120.015 120.015 119.816 0.199 RESID 58 (A): HA 4.083 4.083 4.019 0.064 RESID 58 (A): CA 55.050 55.050 54.364 0.686 RESID 58 (A): CB 17.824 17.824 18.065 -0.241 RESID 58 (A): H 7.574 7.574 7.717 -0.143 RESID 59 (C): N 117.074 117.074 116.830 0.244 RESID 59 (C): HA 4.062 4.062 3.693 0.369 RESID 59 (C): CA 63.245 63.245 61.582 1.663 RESID 59 (C): CB 26.827 26.827 26.123 0.704 RESID 59 (C): H 7.523 7.523 7.348 0.175 RESID 60 (Y): N 118.554 118.554 119.174 -0.620 RESID 60 (Y): HA 4.287 4.287 4.219 0.068 RESID 60 (Y): CA 60.904 60.904 60.049 0.855 RESID 60 (Y): CB 38.277 38.277 36.990 1.287 RESID 60 (Y): H 8.684 8.684 7.846 0.838 RESID 61 (T): N 116.951 116.951 112.138 4.813 RESID 61 (T): HA 4.264 4.264 2.862 1.402 RESID 61 (T): CA 67.645 67.645 65.565 2.080 RESID 61 (T): CB 67.784 67.784 68.272 -0.488 RESID 61 (T): H 8.572 8.572 7.555 1.017 RESID 62 (K): N 122.578 122.578 120.082 2.496 RESID 62 (K): HA 3.924 3.924 4.267 -0.343 RESID 62 (K): CA 57.206 57.206 57.602 -0.396 RESID 62 (K): CB 30.794 30.794 31.997 -1.203 RESID 62 (K): H 7.410 7.410 7.557 -0.147 RESID 63 (L): N 117.404 117.404 118.233 -0.829 RESID 63 (L): HA 4.216 4.216 4.463 -0.247 RESID 63 (L): CA 54.045 54.045 54.878 -0.833 RESID 63 (L): CB 41.643 41.643 42.541 -0.898 RESID 63 (L): H 7.397 7.397 7.539 -0.142 RESID 64 (L): N 113.668 113.668 115.311 -1.643 RESID 64 (L): HA 2.970 2.970 4.195 -1.225 RESID 64 (L): CA 54.818 54.818 56.373 -1.555 RESID 64 (L): CB 37.251 37.251 39.139 -1.888 RESID 64 (L): H 7.457 7.457 7.686 -0.229 RESID 65 (E): N 120.636 120.636 120.274 0.362 RESID 65 (E): HA 4.403 4.403 4.428 -0.025 RESID 65 (E): CA 53.230 53.230 54.986 -1.756 RESID 65 (E): CB 27.090 27.090 28.039 -0.949 RESID 65 (E): H 8.085 8.085 8.117 -0.032 RESID 66 (F): N 118.292 118.292 120.662 -2.370 RESID 66 (F): HA 4.026 4.026 4.099 -0.073 RESID 66 (F): CA 60.989 60.989 62.032 -1.043 RESID 66 (F): CB 38.283 38.283 38.773 -0.490 RESID 66 (F): H 6.812 6.812 7.901 -1.089 RESID 67 (Q): N 117.166 117.166 117.920 -0.754 RESID 67 (Q): HA 3.983 3.983 4.000 -0.017 RESID 67 (Q): CA 58.678 58.678 58.902 -0.224 RESID 67 (Q): CB 26.844 26.844 27.891 -1.047 RESID 67 (Q): H 8.589 8.589 8.589 0.000 RESID 68 (L): N 119.871 119.871 119.000 0.871 RESID 68 (L): HA 3.766 3.766 4.011 -0.245 RESID 68 (L): CA 57.475 57.475 56.687 0.788 RESID 68 (L): CB 38.020 38.020 40.933 -2.913 RESID 68 (L): H 7.422 7.422 7.783 -0.361 RESID 69 (A): N 121.380 121.380 122.195 -0.815 RESID 69 (A): HA 4.133 4.133 4.091 0.042 RESID 69 (A): CA 55.828 55.828 54.994 0.834 RESID 69 (A): CB 18.507 18.507 18.427 0.080 RESID 69 (A): H 7.871 7.871 7.483 0.388 RESID 70 (L): N 118.569 118.569 119.224 -0.655 RESID 70 (L): HA 3.814 3.814 3.923 -0.109 RESID 70 (L): CA 58.579 58.579 58.056 0.523 RESID 70 (L): CB 40.926 40.926 41.782 -0.856 RESID 70 (L): H 8.519 8.519 8.177 0.342 RESID 71 (K): N 119.700 119.700 117.929 1.771 RESID 71 (K): HA 3.977 3.977 3.940 0.037 RESID 71 (K): CA 59.195 59.195 59.278 -0.083 RESID 71 (K): H 7.619 7.619 7.533 0.086 RESID 72 (D): N 121.506 121.506 120.689 0.817 RESID 72 (D): HA 4.614 4.614 4.400 0.214 RESID 72 (D): CA 57.293 57.293 57.755 -0.462 RESID 72 (D): CB 39.982 39.982 41.183 -1.201 RESID 72 (D): H 7.460 7.460 8.261 -0.801 RESID 73 (C): N 118.302 118.302 118.566 -0.264 RESID 73 (C): HA 3.834 3.834 4.284 -0.450 RESID 73 (C): CA 64.687 64.687 62.169 2.518 RESID 73 (C): CB 26.546 26.546 26.742 -0.196 RESID 73 (C): H 8.366 8.366 7.640 0.726 RESID 74 (E): N 117.660 117.660 118.843 -1.183 RESID 74 (E): HA 3.901 3.901 4.142 -0.241 RESID 74 (E): CA 58.213 58.213 58.818 -0.605 RESID 74 (E): CB 28.016 28.016 29.187 -1.171 RESID 74 (E): H 8.244 8.244 7.972 0.272 RESID 75 (E): N 119.807 119.807 117.469 2.338 RESID 75 (E): HA 3.893 3.893 4.223 -0.330 RESID 75 (E): CA 58.149 58.149 58.370 -0.221 RESID 75 (E): CB 26.674 26.674 29.979 -3.305 RESID 75 (E): H 7.394 7.394 7.775 -0.381 RESID 76 (C): N 118.342 118.342 118.841 -0.499 RESID 76 (C): HA 3.841 3.841 3.821 0.020 RESID 76 (C): CA 64.303 64.303 63.870 0.433 RESID 76 (C): CB 26.371 26.371 27.589 -1.218 RESID 76 (C): H 7.852 7.852 8.347 -0.495 RESID 77 (I): N 117.728 117.728 120.855 -3.127 RESID 77 (I): HA 3.480 3.480 3.415 0.065 RESID 77 (I): CA 64.209 64.209 63.490 0.718 RESID 77 (I): CB 38.549 38.549 37.730 0.819 RESID 77 (I): H 7.897 7.897 7.779 0.118 RESID 78 (Q): N 117.037 117.037 117.433 -0.396 RESID 78 (Q): HA 3.905 3.905 4.010 -0.105 RESID 78 (Q): CA 58.214 58.214 57.515 0.699 RESID 78 (Q): CB 28.350 28.350 28.532 -0.181 RESID 78 (Q): H 7.655 7.655 7.541 0.114 RESID 79 (L): N 118.180 118.180 117.760 0.420 RESID 79 (L): HA 4.095 4.095 4.196 -0.101 RESID 79 (L): CA 56.515 56.515 56.191 0.324 RESID 79 (L): CB 44.044 44.044 42.737 1.307 RESID 79 (L): H 8.021 8.021 7.037 0.984 RESID 80 (E): N 117.250 117.250 117.276 -0.026 RESID 80 (E): HA 4.836 4.836 4.601 0.235 RESID 80 (E): CA 53.542 53.542 52.240 1.302 RESID 80 (E): CB 30.779 30.779 30.196 0.583 RESID 80 (E): H 8.403 8.403 7.440 0.963 RESID 81 (P): HA 4.866 4.866 4.338 0.528 RESID 81 (P): CA 64.745 64.745 64.588 0.157 RESID 81 (P): CB 31.752 31.752 32.518 -0.766 RESID 82 (T): N 107.443 107.443 109.676 -2.233 RESID 82 (T): HA 4.607 4.607 4.705 -0.098 RESID 82 (T): CA 61.139 61.139 61.165 -0.026 RESID 82 (T): CB 68.785 68.785 68.530 0.255 RESID 82 (T): H 8.129 8.129 7.836 0.293 RESID 83 (F): N 123.490 123.490 120.415 3.075 RESID 83 (F): HA 5.130 5.130 4.573 0.557 RESID 83 (F): CA 55.712 55.712 54.506 1.206 RESID 83 (F): CB 38.263 38.263 36.760 1.503 RESID 83 (F): H 8.022 8.022 7.572 0.450 RESID 84 (I): N 131.837 131.837 125.436 6.401 RESID 84 (I): HA 3.950 3.950 3.882 0.068 RESID 84 (I): CA 64.230 64.230 65.325 -1.095 RESID 84 (I): CB 37.969 37.969 37.427 0.542 RESID 84 (I): H 8.955 8.955 8.232 0.723 RESID 85 (K): N 115.465 115.465 119.573 -4.108 RESID 85 (K): HA 4.458 4.458 4.160 0.298 RESID 85 (K): CA 56.336 56.336 59.109 -2.773 RESID 85 (K): CB 31.481 31.481 31.363 0.118 RESID 85 (K): H 6.000 6.000 8.473 -2.473 RESID 86 (G): N 103.958 103.958 107.314 -3.356 RESID 86 (G): CA 48.161 48.161 46.210 1.951 RESID 86 (G): H 6.966 6.966 7.166 -0.200 RESID 87 (Y): N 115.851 115.851 121.692 -5.841 RESID 87 (Y): HA 3.940 3.940 4.173 -0.233 RESID 87 (Y): CA 60.197 60.197 60.301 -0.104 RESID 87 (Y): CB 38.233 38.233 37.702 0.531 RESID 87 (Y): H 6.814 6.814 7.501 -0.687 RESID 88 (T): N 109.840 109.840 115.694 -5.854 RESID 88 (T): HA 4.328 4.328 4.110 0.218 RESID 88 (T): CA 66.353 66.353 66.915 -0.562 RESID 88 (T): CB 66.371 66.371 68.648 -2.277 RESID 88 (T): H 8.318 8.318 8.418 -0.100 RESID 89 (R): N 121.855 121.855 120.054 1.801 RESID 89 (R): HA 4.077 4.077 4.170 -0.093 RESID 89 (R): CA 59.029 59.029 58.229 0.800 RESID 89 (R): CB 29.273 29.273 29.547 -0.274 RESID 89 (R): H 8.320 8.320 7.638 0.682 RESID 90 (K): N 124.436 124.436 120.508 3.928 RESID 90 (K): HA 3.929 3.929 4.080 -0.151 RESID 90 (K): CA 59.862 59.862 58.906 0.956 RESID 90 (K): H 7.379 7.379 7.917 -0.538 RESID 91 (A): N 121.179 121.179 120.149 1.030 RESID 91 (A): HA 3.492 3.492 3.974 -0.482 RESID 91 (A): CA 55.053 55.053 54.696 0.357 RESID 91 (A): CB 15.445 15.445 17.788 -2.343 RESID 91 (A): H 8.460 8.460 8.000 0.460 RESID 92 (A): N 118.165 118.165 121.267 -3.102 RESID 92 (A): HA 4.124 4.124 4.264 -0.140 RESID 92 (A): CA 54.867 54.867 54.778 0.089 RESID 92 (A): CB 18.020 18.020 18.614 -0.594 RESID 92 (A): H 7.871 7.871 7.809 0.062 RESID 93 (A): N 123.065 123.065 121.316 1.749 RESID 93 (A): HA 3.990 3.990 4.186 -0.196 RESID 93 (A): CA 55.337 55.337 54.680 0.657 RESID 93 (A): CB 16.621 16.621 18.901 -2.280 RESID 93 (A): H 7.649 7.649 7.648 0.001 RESID 94 (L): N 117.762 117.762 119.251 -1.489 RESID 94 (L): HA 4.116 4.116 3.829 0.287 RESID 94 (L): CA 57.650 57.650 57.615 0.035 RESID 94 (L): CB 41.802 41.802 41.390 0.412 RESID 94 (L): H 7.847 7.847 8.172 -0.325 RESID 95 (E): N 121.139 121.139 119.094 2.045 RESID 95 (E): HA 3.355 3.355 3.979 -0.624 RESID 95 (E): CA 59.128 59.128 59.676 -0.548 RESID 95 (E): CB 29.393 29.393 29.741 -0.348 RESID 95 (E): H 8.971 8.971 8.324 0.647 RESID 96 (A): N 124.630 124.630 118.955 5.675 RESID 96 (A): HA 3.951 3.951 4.090 -0.139 RESID 96 (A): CA 54.572 54.572 53.885 0.687 RESID 96 (A): CB 17.359 17.359 18.426 -1.067 RESID 96 (A): H 7.890 7.890 7.582 0.308 RESID 97 (M): N 115.484 115.484 116.477 -0.993 RESID 97 (M): HA 3.714 3.714 4.434 -0.720 RESID 97 (M): CA 56.071 56.071 53.996 2.075 RESID 97 (M): CB 33.654 33.654 32.246 1.408 RESID 97 (M): H 7.155 7.155 7.316 -0.161 RESID 98 (K): N 112.882 112.882 114.657 -1.775 RESID 98 (K): HA 2.730 2.730 3.226 -0.496 RESID 98 (K): CA 56.752 56.752 57.055 -0.303 RESID 98 (K): CB 28.120 28.120 28.987 -0.867 RESID 98 (K): H 7.597 7.597 7.427 0.170 RESID 99 (D): N 120.642 120.642 120.357 0.285 RESID 99 (D): HA 4.837 4.837 4.749 0.088 RESID 99 (D): CA 50.762 50.762 53.123 -2.361 RESID 99 (D): CB 37.679 37.679 39.145 -1.466 RESID 99 (D): H 7.888 7.888 7.989 -0.101 RESID 100 (Y): N 117.948 117.948 119.690 -1.742 RESID 100 (Y): HA 3.945 3.945 4.122 -0.177 RESID 100 (Y): CA 61.934 61.934 60.806 1.128 RESID 100 (Y): CB 37.639 37.639 37.340 0.299 RESID 100 (Y): H 6.984 6.984 7.042 -0.058 RESID 101 (T): N 113.752 113.752 110.366 3.386 RESID 101 (T): HA 4.008 4.008 4.036 -0.028 RESID 101 (T): CA 65.857 65.857 65.617 0.240 RESID 101 (T): CB 67.689 67.689 68.292 -0.603 RESID 101 (T): H 8.543 8.543 8.418 0.125 RESID 102 (K): N 120.641 120.641 120.758 -0.117 RESID 102 (K): HA 4.142 4.142 4.322 -0.180 RESID 102 (K): CA 59.086 59.086 57.457 1.629 RESID 102 (K): CB 32.179 32.179 32.072 0.107 RESID 102 (K): H 7.348 7.348 7.653 -0.305 RESID 103 (A): N 120.302 120.302 123.785 -3.483 RESID 103 (A): HA 3.665 3.665 3.846 -0.181 RESID 103 (A): CA 55.656 55.656 55.323 0.333 RESID 103 (A): CB 18.889 18.889 18.513 0.376 RESID 103 (A): H 8.344 8.344 8.424 -0.080 RESID 104 (M): N 116.430 116.430 115.360 1.070 RESID 104 (M): HA 3.939 3.939 4.494 -0.555 RESID 104 (M): CA 61.020 61.020 59.154 1.866 RESID 104 (M): CB 33.904 33.904 32.426 1.478 RESID 104 (M): H 8.375 8.375 8.298 0.077 RESID 105 (D): N 117.449 117.449 120.250 -2.801 RESID 105 (D): HA 4.510 4.510 4.375 0.135 RESID 105 (D): CA 57.113 57.113 57.803 -0.690 RESID 105 (D): CB 40.209 40.209 40.926 -0.717 RESID 105 (D): H 7.319 7.319 7.836 -0.517 RESID 106 (V): N 121.168 121.168 119.935 1.233 RESID 106 (V): HA 3.750 3.750 3.497 0.253 RESID 106 (V): CA 65.980 65.980 65.716 0.264 RESID 106 (V): CB 30.761 30.761 31.758 -0.997 RESID 106 (V): H 7.825 7.825 7.390 0.435 RESID 107 (Y): N 120.714 120.714 119.003 1.711 RESID 107 (Y): HA 4.271 4.271 4.223 0.048 RESID 107 (Y): CA 62.453 62.453 60.367 2.086 RESID 107 (Y): CB 38.154 38.154 37.316 0.838 RESID 107 (Y): H 9.215 9.215 8.186 1.029 RESID 108 (Q): N 117.293 117.293 118.797 -1.504 RESID 108 (Q): HA 3.833 3.833 3.895 -0.062 RESID 108 (Q): CA 58.702 58.702 58.980 -0.278 RESID 108 (Q): CB 28.245 28.245 28.305 -0.060 RESID 108 (Q): H 8.605 8.605 7.951 0.654 RESID 109 (K): N 120.342 120.342 118.381 1.961 RESID 109 (K): HA 4.002 4.002 4.003 -0.001 RESID 109 (K): CA 58.537 58.537 58.138 0.399 RESID 109 (K): CB 31.022 31.022 31.810 -0.788 RESID 109 (K): H 7.571 7.571 7.727 -0.156 RESID 110 (A): N 119.851 119.851 122.583 -2.732 RESID 110 (A): HA 3.779 3.779 3.989 -0.210 RESID 110 (A): CA 55.052 55.052 55.063 -0.011 RESID 110 (A): CB 17.688 17.688 18.359 -0.671 RESID 110 (A): H 7.693 7.693 7.856 -0.163 RESID 111 (L): N 117.859 117.859 118.379 -0.520 RESID 111 (L): HA 4.077 4.077 4.039 0.038 RESID 111 (L): CA 56.211 56.211 57.368 -1.157 RESID 111 (L): CB 41.809 41.809 41.873 -0.064 RESID 111 (L): H 7.811 7.811 8.043 -0.232 RESID 112 (D): N 118.421 118.421 118.337 0.084 RESID 112 (D): HA 4.251 4.251 4.389 -0.138 RESID 112 (D): CA 55.762 55.762 56.667 -0.905 RESID 112 (D): CB 39.195 39.195 41.214 -2.019 RESID 112 (D): H 8.099 8.099 7.736 0.363 RESID 113 (L): N 120.299 120.299 118.803 1.496 RESID 113 (L): HA 4.157 4.157 4.148 0.009 RESID 113 (L): CA 56.534 56.534 57.045 -0.511 RESID 113 (L): CB 42.479 42.479 42.537 -0.058 RESID 113 (L): H 7.319 7.319 7.402 -0.083 RESID 114 (D): N 118.196 118.196 115.507 2.689 RESID 114 (D): HA 4.638 4.638 4.855 -0.217 RESID 114 (D): CA 53.188 53.188 53.284 -0.096 RESID 114 (D): CB 41.267 41.267 44.171 -2.904 RESID 114 (D): H 8.190 8.190 7.824 0.366 RESID 115 (S): N 121.421 121.421 117.188 4.233 RESID 115 (S): HA 4.272 4.272 4.205 0.067 RESID 115 (S): CA 60.133 60.133 60.931 -0.798 RESID 115 (S): CB 62.791 62.791 63.169 -0.378 RESID 115 (S): H 8.775 8.775 8.809 -0.034 RESID 116 (S): N 116.860 116.860 116.760 0.100 RESID 116 (S): HA 4.481 4.481 4.328 0.153 RESID 116 (S): CA 57.961 57.961 60.271 -2.310 RESID 116 (S): CB 63.960 63.960 62.863 1.097 RESID 116 (S): H 8.404 8.404 8.389 0.015 RESID 117 (C): N 121.814 121.814 120.704 1.110 RESID 117 (C): HA 4.311 4.311 4.460 -0.149 RESID 117 (C): CA 58.972 58.972 58.702 0.270 RESID 117 (C): CB 25.866 25.866 26.092 -0.226 RESID 117 (C): H 7.401 7.401 7.797 -0.396 RESID 118 (K): N 105.939 105.939 121.326 -15.387 RESID 118 (K): HA 3.972 3.972 3.918 0.054 RESID 118 (K): CA 58.867 58.867 59.178 -0.311 RESID 118 (K): CB 32.356 32.356 31.683 0.673 RESID 118 (K): H 8.647 8.647 8.114 0.533 RESID 119 (E): N 117.724 117.724 117.642 0.082 RESID 119 (E): HA 4.131 4.131 4.067 0.064 RESID 119 (E): CA 59.000 59.000 59.052 -0.052 RESID 119 (E): CB 29.472 29.472 29.017 0.455 RESID 119 (E): H 8.998 8.998 8.352 0.646 RESID 120 (A): N 120.855 120.855 120.693 0.162 RESID 120 (A): HA 4.368 4.368 4.255 0.113 RESID 120 (A): CA 53.306 53.306 53.387 -0.081 RESID 120 (A): CB 18.113 18.113 18.651 -0.538 RESID 120 (A): H 7.494 7.494 7.897 -0.403 RESID 121 (A): N 123.265 123.265 122.617 0.648 RESID 121 (A): HA 3.995 3.995 3.945 0.050 RESID 121 (A): CA 54.792 54.792 55.140 -0.348 RESID 121 (A): CB 17.804 17.804 18.334 -0.530 RESID 121 (A): H 7.914 7.914 7.258 0.656 RESID 122 (D): N 118.732 118.732 118.359 0.373 RESID 122 (D): HA 4.271 4.271 4.330 -0.059 RESID 122 (D): CA 56.242 56.242 57.568 -1.326 RESID 122 (D): CB 39.115 39.115 40.877 -1.762 RESID 122 (D): H 8.964 8.964 7.981 0.983 RESID 123 (G): N 108.568 108.568 107.056 1.512 RESID 123 (G): CA 46.614 46.614 46.719 -0.105 RESID 123 (G): H 7.572 7.572 7.547 0.025 RESID 124 (Y): N 122.944 122.944 123.029 -0.085 RESID 124 (Y): HA 3.614 3.614 3.742 -0.128 RESID 124 (Y): CA 63.184 63.184 60.605 2.579 RESID 124 (Y): CB 37.897 37.897 38.063 -0.166 RESID 124 (Y): H 8.162 8.162 7.529 0.633 RESID 125 (Q): N 115.988 115.988 117.400 -1.412 RESID 125 (Q): HA 3.875 3.875 3.557 0.318 RESID 125 (Q): CA 58.620 58.620 58.833 -0.213 RESID 125 (Q): CB 28.137 28.137 27.852 0.285 RESID 125 (Q): H 7.510 7.510 7.685 -0.175 RESID 126 (R): N 118.626 118.626 119.029 -0.403 RESID 126 (R): HA 3.933 3.933 3.996 -0.063 RESID 126 (R): CA 59.817 59.817 58.958 0.859 RESID 126 (R): CB 31.092 31.092 30.222 0.870 RESID 126 (R): H 8.139 8.139 7.513 0.626 RESID 127 (C): N 116.985 116.985 116.892 0.093 RESID 127 (C): HA 3.889 3.889 4.101 -0.212 RESID 127 (C): CA 63.963 63.963 62.109 1.854 RESID 127 (C): CB 27.766 27.766 27.982 -0.216 RESID 127 (C): H 8.097 8.097 7.680 0.417 RESID 128 (M): N 120.493 120.493 119.705 0.788 RESID 128 (M): HA 3.989 3.989 3.884 0.105 RESID 128 (M): CA 58.420 58.420 58.692 -0.272 RESID 128 (M): CB 31.539 31.539 31.811 -0.272 RESID 128 (M): H 8.163 8.163 8.015 0.148 RESID 129 (M): N 115.583 115.583 117.402 -1.819 RESID 129 (M): HA 4.211 4.211 4.294 -0.083 RESID 129 (M): CA 56.677 56.677 57.684 -1.007 RESID 129 (M): CB 31.951 31.951 32.147 -0.196 RESID 129 (M): H 7.723 7.723 7.505 0.218 RESID 130 (A): N 121.061 121.061 121.172 -0.111 RESID 130 (A): HA 3.908 3.908 3.863 0.045 RESID 130 (A): CA 53.080 53.080 54.272 -1.192 RESID 130 (A): CB 16.504 16.504 17.873 -1.369 RESID 130 (A): H 7.458 7.458 7.631 -0.173 RESID 131 (Q): N 114.560 114.560 116.017 -1.457 RESID 131 (Q): HA 4.006 4.006 4.180 -0.174 RESID 131 (Q): CA 56.803 56.803 57.676 -0.873 RESID 131 (Q): CB 29.105 29.105 29.124 -0.019 RESID 131 (Q): H 7.214 7.214 7.363 -0.149 RESID 132 (Y): N 117.856 117.856 117.806 0.050 RESID 132 (Y): HA 4.642 4.642 4.687 -0.045 RESID 132 (Y): CA 57.558 57.558 55.499 2.059 RESID 132 (Y): CB 38.312 38.312 36.841 1.471 RESID 132 (Y): H 7.545 7.545 7.294 0.251 N HA C CA CB H RESID 3 (H): -6.031 -0.212 ----- ----- -1.671 0.255 RESID 4 (H): -3.806 -0.034 ----- -0.612 -3.564 -0.090 RESID 5 (H): -2.575 0.050 ----- -0.527 -1.530 0.079 RESID 6 (H): 0.863 0.225 ----- -0.444 -1.296 0.385 RESID 7 (H): 2.551 0.217 ----- -0.960 -1.581 0.542 RESID 8 (H): 0.125 0.131 ----- -1.998 -2.170 -0.124 RESID 9 (S): 2.175 -0.091 ----- -2.024 -0.057 -0.008 RESID 10 (H): -5.888 -0.136 ----- ----- ----- 0.428 RESID 11 (M): 1.945 0.129 ----- -3.127 0.076 -0.135 RESID 12 (N): 5.584 -0.117 ----- -0.635 -0.786 0.724 RESID 13 (P): ----- 0.135 ----- -0.714 -0.361 ----- RESID 14 (D): 3.851 -0.091 ----- -0.129 -1.235 0.511 RESID 15 (L): -2.550 0.012 ----- -1.260 -0.628 -0.505 RESID 16 (A): 1.290 0.008 ----- -1.130 -0.475 0.196 RESID 17 (L): 2.710 -0.109 ----- -1.552 -0.478 0.142 RESID 18 (M): 0.638 -0.015 ----- -0.460 0.393 0.369 RESID 19 (V): 0.141 -0.035 ----- -1.751 -0.340 0.042 RESID 20 (K): 4.356 -0.162 ----- -1.480 0.306 0.445 RESID 21 (N): 0.206 0.066 ----- -1.851 -0.376 0.536 RESID 22 (K): 2.902 -0.426 ----- -0.055 0.193 0.760 RESID 23 (G): -1.219 ----- ----- 0.614 ----- 0.586 RESID 24 (N): 0.883 -0.114 ----- 0.072 -0.978 0.307 RESID 25 (E): 1.370 -0.095 ----- 0.188 -0.324 0.792 RESID 26 (C): -1.675 0.052 ----- -0.319 0.280 -0.024 RESID 27 (F): 2.063 -0.589 ----- -0.019 1.171 0.833 RESID 28 (Q): 0.348 -0.065 ----- 0.383 -0.128 0.478 RESID 29 (K): -1.678 -0.054 ----- 0.591 0.243 -0.116 RESID 30 (G): -0.132 ----- ----- -0.399 ----- -0.329 RESID 31 (D): -3.416 -0.224 ----- -2.122 -0.781 -0.115 RESID 32 (Y): -3.296 -0.860 ----- 2.048 ----- -0.584 RESID 33 (P): ----- -0.112 ----- 0.677 -0.064 ----- RESID 34 (Q): -2.854 -0.164 ----- -0.722 0.836 -1.101 RESID 35 (A): -0.511 0.115 ----- 0.797 0.299 0.415 RESID 36 (M): -0.782 -0.407 ----- 0.851 -1.970 0.881 RESID 37 (K): 3.532 -0.161 ----- -0.086 0.006 -0.601 RESID 38 (H): -1.802 0.173 ----- -1.485 -1.999 -0.002 RESID 39 (Y): 0.246 0.228 ----- -0.489 -0.539 1.097 RESID 40 (T): 1.614 0.014 ----- 0.213 0.330 0.720 RESID 41 (E): 1.850 -0.092 ----- 0.199 -0.220 0.166 RESID 42 (A): -0.911 -0.110 ----- 0.441 -0.327 0.705 RESID 43 (I): 4.280 -0.611 ----- 0.700 1.013 0.155 RESID 44 (K): -0.552 -0.103 ----- 0.527 0.095 0.012 RESID 45 (R): -1.725 -0.121 ----- 0.309 -0.799 -0.531 RESID 46 (N): -1.135 -0.055 ----- 0.025 -0.540 -0.250 RESID 47 (P): ----- 0.011 ----- -0.363 -0.357 ----- RESID 48 (K): -0.653 0.295 ----- -1.876 -0.466 -0.437 RESID 49 (D): -1.670 -0.017 ----- -1.491 0.281 -0.750 RESID 50 (A): 1.378 -0.103 ----- 0.524 1.223 0.693 RESID 51 (K): -2.890 -0.292 ----- 0.572 0.007 -0.031 RESID 52 (L): -3.991 -0.240 ----- -0.258 1.116 -0.365 RESID 53 (Y): -1.618 -0.157 ----- 0.011 0.555 -0.790 RESID 54 (S): -1.097 -0.163 ----- 0.828 -0.558 -0.532 RESID 55 (N): -1.064 -0.176 ----- -0.240 -1.651 -0.143 RESID 56 (R): 1.856 0.347 ----- 2.642 -0.930 1.193 RESID 57 (A): 1.901 0.021 ----- 1.234 1.476 0.816 RESID 58 (A): 0.199 0.064 ----- 0.686 -0.241 -0.143 RESID 59 (C): 0.244 0.369 ----- 1.663 0.704 0.175 RESID 60 (Y): -0.620 0.068 ----- 0.855 1.287 0.838 RESID 61 (T): 4.813 1.402 ----- 2.080 -0.488 1.017 RESID 62 (K): 2.496 -0.343 ----- -0.396 -1.203 -0.147 RESID 63 (L): -0.829 -0.247 ----- -0.833 -0.898 -0.142 RESID 64 (L): -1.643 -1.225 ----- -1.555 -1.888 -0.229 RESID 65 (E): 0.362 -0.025 ----- -1.756 -0.949 -0.032 RESID 66 (F): -2.370 -0.073 ----- -1.043 -0.490 -1.089 RESID 67 (Q): -0.754 -0.017 ----- -0.224 -1.047 0.000 RESID 68 (L): 0.871 -0.245 ----- 0.788 -2.913 -0.361 RESID 69 (A): -0.815 0.042 ----- 0.834 0.080 0.388 RESID 70 (L): -0.655 -0.109 ----- 0.523 -0.856 0.342 RESID 71 (K): 1.771 0.037 ----- -0.083 ----- 0.086 RESID 72 (D): 0.817 0.214 ----- -0.462 -1.201 -0.801 RESID 73 (C): -0.264 -0.450 ----- 2.518 -0.196 0.726 RESID 74 (E): -1.183 -0.241 ----- -0.605 -1.171 0.272 RESID 75 (E): 2.338 -0.330 ----- -0.221 -3.305 -0.381 RESID 76 (C): -0.499 0.020 ----- 0.433 -1.218 -0.495 RESID 77 (I): -3.127 0.065 ----- 0.718 0.819 0.118 RESID 78 (Q): -0.396 -0.105 ----- 0.699 -0.181 0.114 RESID 79 (L): 0.420 -0.101 ----- 0.324 1.307 0.984 RESID 80 (E): -0.026 0.235 ----- 1.302 0.583 0.963 RESID 81 (P): ----- 0.528 ----- 0.157 -0.766 ----- RESID 82 (T): -2.233 -0.098 ----- -0.026 0.255 0.293 RESID 83 (F): 3.075 0.557 ----- 1.206 1.503 0.450 RESID 84 (I): 6.401 0.068 ----- -1.095 0.542 0.723 RESID 85 (K): -4.108 0.298 ----- -2.773 0.118 -2.473 RESID 86 (G): -3.356 ----- ----- 1.951 ----- -0.200 RESID 87 (Y): -5.841 -0.233 ----- -0.104 0.531 -0.687 RESID 88 (T): -5.854 0.218 ----- -0.562 -2.277 -0.100 RESID 89 (R): 1.801 -0.093 ----- 0.800 -0.274 0.682 RESID 90 (K): 3.928 -0.151 ----- 0.956 ----- -0.538 RESID 91 (A): 1.030 -0.482 ----- 0.357 -2.343 0.460 RESID 92 (A): -3.102 -0.140 ----- 0.089 -0.594 0.062 RESID 93 (A): 1.749 -0.196 ----- 0.657 -2.280 0.001 RESID 94 (L): -1.489 0.287 ----- 0.035 0.412 -0.325 RESID 95 (E): 2.045 -0.624 ----- -0.548 -0.348 0.647 RESID 96 (A): 5.675 -0.139 ----- 0.687 -1.067 0.308 RESID 97 (M): -0.993 -0.720 ----- 2.075 1.408 -0.161 RESID 98 (K): -1.775 -0.496 ----- -0.303 -0.867 0.170 RESID 99 (D): 0.285 0.088 ----- -2.361 -1.466 -0.101 RESID 100 (Y): -1.742 -0.177 ----- 1.128 0.299 -0.058 RESID 101 (T): 3.386 -0.028 ----- 0.240 -0.603 0.125 RESID 102 (K): -0.117 -0.180 ----- 1.629 0.107 -0.305 RESID 103 (A): -3.483 -0.181 ----- 0.333 0.376 -0.080 RESID 104 (M): 1.070 -0.555 ----- 1.866 1.478 0.077 RESID 105 (D): -2.801 0.135 ----- -0.690 -0.717 -0.517 RESID 106 (V): 1.233 0.253 ----- 0.264 -0.997 0.435 RESID 107 (Y): 1.711 0.048 ----- 2.086 0.838 1.029 RESID 108 (Q): -1.504 -0.062 ----- -0.278 -0.060 0.654 RESID 109 (K): 1.961 -0.001 ----- 0.399 -0.788 -0.156 RESID 110 (A): -2.732 -0.210 ----- -0.011 -0.671 -0.163 RESID 111 (L): -0.520 0.038 ----- -1.157 -0.064 -0.232 RESID 112 (D): 0.084 -0.138 ----- -0.905 -2.019 0.363 RESID 113 (L): 1.496 0.009 ----- -0.511 -0.058 -0.083 RESID 114 (D): 2.689 -0.217 ----- -0.096 -2.904 0.366 RESID 115 (S): 4.233 0.067 ----- -0.798 -0.378 -0.034 RESID 116 (S): 0.100 0.153 ----- -2.310 1.097 0.015 RESID 117 (C): 1.110 -0.149 ----- 0.270 -0.226 -0.396 RESID 118 (K): -15.387 0.054 ----- -0.311 0.673 0.533 RESID 119 (E): 0.082 0.064 ----- -0.052 0.455 0.646 RESID 120 (A): 0.162 0.113 ----- -0.081 -0.538 -0.403 RESID 121 (A): 0.648 0.050 ----- -0.348 -0.530 0.656 RESID 122 (D): 0.373 -0.059 ----- -1.326 -1.762 0.983 RESID 123 (G): 1.512 ----- ----- -0.105 ----- 0.025 RESID 124 (Y): -0.085 -0.128 ----- 2.579 -0.166 0.633 RESID 125 (Q): -1.412 0.318 ----- -0.213 0.285 -0.175 RESID 126 (R): -0.403 -0.063 ----- 0.859 0.870 0.626 RESID 127 (C): 0.093 -0.212 ----- 1.854 -0.216 0.417 RESID 128 (M): 0.788 0.105 ----- -0.272 -0.272 0.148 RESID 129 (M): -1.819 -0.083 ----- -1.007 -0.196 0.218 RESID 130 (A): -0.111 0.045 ----- -1.192 -1.369 -0.173 RESID 131 (Q): -1.457 -0.174 ----- -0.873 -0.019 -0.149 RESID 132 (Y): 0.050 -0.045 ----- 2.059 1.471 0.251 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 127 Average Difference: 0.151 +/- 2.747 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 136 Average Difference: 0.056 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 129 Average Difference: 0.048 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 122 Average Difference: 0.384 +/- 1.035 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 127 Average Difference: -0.111 +/- 0.532 ppm