For BMRB entry 25919: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 4.644 -0.220 RESID 2 (P): C 176.917 176.917 177.239 -0.322 RESID 2 (P): CA 63.418 63.418 64.470 -1.052 RESID 2 (P): CB 32.160 32.160 31.975 0.185 RESID 3 (S): N 116.273 116.273 112.348 3.925 RESID 3 (S): HA 4.389 4.389 4.265 0.124 RESID 3 (S): C 174.762 174.762 175.191 -0.429 RESID 3 (S): CA 58.472 58.472 58.952 -0.480 RESID 3 (S): CB 63.913 63.913 63.449 0.464 RESID 3 (S): H 8.366 8.366 7.828 0.538 RESID 4 (E): N 123.959 123.959 121.520 2.439 RESID 4 (E): HA 4.289 4.289 4.380 -0.091 RESID 4 (E): C 176.545 176.545 175.858 0.687 RESID 4 (E): CA 56.785 56.785 56.356 0.429 RESID 4 (E): CB 30.200 30.200 30.631 -0.431 RESID 4 (E): H 8.513 8.513 8.151 0.362 RESID 5 (K): N 122.165 122.165 119.916 2.249 RESID 5 (K): HA 4.508 4.508 4.278 0.230 RESID 5 (K): C 177.178 177.178 176.709 0.469 RESID 5 (K): CA 56.000 56.000 55.818 0.182 RESID 5 (K): CB 34.758 34.758 32.225 2.533 RESID 5 (K): H 8.198 8.198 8.441 -0.243 RESID 6 (T): N 115.586 115.586 114.714 0.872 RESID 6 (T): HA 4.426 4.426 4.362 0.064 RESID 6 (T): C 175.570 175.570 176.687 -1.117 RESID 6 (T): CA 61.120 61.120 63.632 -2.512 RESID 6 (T): CB 69.871 69.871 69.156 0.715 RESID 6 (T): H 8.423 8.423 8.104 0.319 RESID 7 (F): N 126.100 126.100 128.058 -1.958 RESID 7 (F): HA 3.935 3.935 3.945 -0.010 RESID 7 (F): CA 63.687 63.687 61.781 1.906 RESID 7 (F): CB 39.656 39.656 39.447 0.209 RESID 7 (F): H 10.276 10.276 9.219 1.057 RESID 8 (K): N 115.026 115.026 117.622 -2.596 RESID 8 (K): HA 3.800 3.800 3.796 0.004 RESID 8 (K): CA 59.944 59.944 58.077 1.867 RESID 8 (K): CB 33.852 33.852 32.021 1.831 RESID 8 (K): H 8.707 8.707 8.106 0.601 RESID 9 (Q): N 113.774 113.774 116.475 -2.701 RESID 9 (Q): HA 4.178 4.178 4.102 0.076 RESID 9 (Q): C 173.193 173.193 177.718 -4.525 RESID 9 (Q): CA 56.741 56.741 58.105 -1.364 RESID 9 (Q): CB 30.065 30.065 29.048 1.017 RESID 9 (Q): H 7.343 7.343 7.990 -0.647 RESID 10 (R): N 119.156 119.156 116.924 2.232 RESID 10 (R): HA 4.248 4.248 4.404 -0.156 RESID 10 (R): CA 57.555 57.555 56.856 0.699 RESID 10 (R): CB 31.771 31.771 31.662 0.109 RESID 10 (R): H 7.912 7.912 7.716 0.196 RESID 11 (R): N 120.777 120.777 119.632 1.145 RESID 11 (R): HA 4.685 4.685 4.892 -0.207 RESID 11 (R): CA 53.161 53.161 55.301 -2.140 RESID 11 (R): CB 32.773 32.773 33.828 -1.055 RESID 11 (R): H 7.341 7.341 7.855 -0.514 RESID 12 (T): N 116.696 116.696 117.854 -1.158 RESID 12 (T): HA 4.358 4.358 4.568 -0.210 RESID 12 (T): C 175.056 175.056 175.489 -0.433 RESID 12 (T): CA 61.795 61.795 60.097 1.698 RESID 12 (T): CB 71.050 71.050 70.474 0.576 RESID 12 (T): H 8.855 8.855 8.865 -0.010 RESID 13 (F): N 123.894 123.894 123.224 0.670 RESID 13 (F): HA 4.043 4.043 4.111 -0.068 RESID 13 (F): C 176.234 176.234 177.051 -0.817 RESID 13 (F): CA 62.947 62.947 62.508 0.439 RESID 13 (F): CB 39.571 39.571 39.522 0.049 RESID 13 (F): H 9.221 9.221 8.759 0.462 RESID 14 (E): N 116.516 116.516 118.143 -1.627 RESID 14 (E): HA 3.812 3.812 3.757 0.055 RESID 14 (E): CA 60.699 60.699 59.344 1.355 RESID 14 (E): CB 28.943 28.943 29.150 -0.207 RESID 14 (E): H 9.002 9.002 8.951 0.051 RESID 15 (Q): N 119.291 119.291 118.016 1.275 RESID 15 (Q): HA 4.024 4.024 4.099 -0.075 RESID 15 (Q): C 175.263 175.263 178.805 -3.542 RESID 15 (Q): CA 58.800 58.800 58.651 0.149 RESID 15 (Q): CB 29.300 29.300 28.686 0.614 RESID 15 (Q): H 7.706 7.706 7.942 -0.236 RESID 16 (R): N 122.883 122.883 120.282 2.601 RESID 16 (R): HA 4.235 4.235 4.177 0.058 RESID 16 (R): CA 61.660 61.660 59.666 1.994 RESID 16 (R): CB 30.877 30.877 30.200 0.677 RESID 16 (R): H 8.567 8.567 8.071 0.496 RESID 17 (V): N 118.523 118.523 120.469 -1.946 RESID 17 (V): HA 3.865 3.865 3.676 0.189 RESID 17 (V): C 174.213 174.213 178.112 -3.899 RESID 17 (V): CA 65.550 65.550 65.979 -0.429 RESID 17 (V): CB 32.171 32.171 30.918 1.253 RESID 17 (V): H 8.430 8.430 8.020 0.410 RESID 18 (E): N 120.170 120.170 120.679 -0.509 RESID 18 (E): HA 4.212 4.212 3.911 0.301 RESID 18 (E): C 175.758 175.758 178.855 -3.097 RESID 18 (E): CA 58.488 58.488 59.912 -1.424 RESID 18 (E): CB 29.360 29.360 29.248 0.112 RESID 18 (E): H 7.423 7.423 8.108 -0.685 RESID 19 (D): N 121.273 121.273 120.691 0.582 RESID 19 (D): HA 4.384 4.384 4.401 -0.017 RESID 19 (D): C 177.016 177.016 178.934 -1.918 RESID 19 (D): CA 56.900 56.900 57.391 -0.491 RESID 19 (D): CB 41.884 41.884 40.349 1.536 RESID 19 (D): H 7.955 7.955 8.187 -0.232 RESID 20 (V): N 119.523 119.523 120.214 -0.691 RESID 20 (V): HA 3.232 3.232 3.619 -0.387 RESID 20 (V): C 173.876 173.876 177.767 -3.891 RESID 20 (V): CA 66.128 66.128 67.194 -1.066 RESID 20 (V): CB 31.099 31.099 31.735 -0.636 RESID 20 (V): H 7.818 7.818 8.185 -0.367 RESID 21 (R): N 120.310 120.310 120.351 -0.041 RESID 21 (R): HA 3.803 3.803 4.029 -0.226 RESID 21 (R): CA 59.934 59.934 58.627 1.307 RESID 21 (R): CB 30.076 30.076 29.614 0.462 RESID 21 (R): H 8.037 8.037 7.907 0.130 RESID 22 (L): N 118.660 118.660 120.406 -1.746 RESID 22 (L): HA 4.094 4.094 4.031 0.063 RESID 22 (L): C 177.626 177.626 179.205 -1.579 RESID 22 (L): CA 57.738 57.738 58.883 -1.145 RESID 22 (L): CB 42.222 42.222 41.818 0.404 RESID 22 (L): H 8.050 8.050 8.318 -0.268 RESID 23 (I): N 122.825 122.825 120.055 2.770 RESID 23 (I): HA 4.122 4.122 3.706 0.416 RESID 23 (I): C 176.226 176.226 177.431 -1.205 RESID 23 (I): CA 61.243 61.243 63.712 -2.469 RESID 23 (I): CB 38.268 38.268 37.504 0.764 RESID 23 (I): H 8.390 8.390 8.446 -0.056 RESID 24 (R): N 122.365 122.365 119.645 2.720 RESID 24 (R): HA 4.017 4.017 4.093 -0.076 RESID 24 (R): CA 57.684 57.684 58.313 -0.629 RESID 24 (R): CB 28.817 28.817 29.579 -0.762 RESID 24 (R): H 8.540 8.540 8.397 0.143 RESID 25 (E): N 118.383 118.383 119.233 -0.850 RESID 25 (E): HA 4.044 4.044 4.146 -0.102 RESID 25 (E): CA 58.680 58.680 58.407 0.273 RESID 25 (E): CB 29.850 29.850 29.594 0.256 RESID 25 (E): H 7.287 7.287 7.858 -0.571 RESID 26 (Q): N 117.165 117.165 117.518 -0.353 RESID 26 (Q): HA 3.948 3.948 4.115 -0.167 RESID 26 (Q): C 176.221 176.221 176.928 -0.707 RESID 26 (Q): CA 57.638 57.638 57.252 0.386 RESID 26 (Q): CB 30.320 30.320 29.758 0.562 RESID 26 (Q): H 7.423 7.423 7.859 -0.436 RESID 27 (H): N 117.140 117.140 117.977 -0.837 RESID 27 (H): HA 4.866 4.866 5.082 -0.216 RESID 27 (H): CA 53.305 53.305 52.551 0.754 RESID 27 (H): CB 30.917 30.917 29.600 1.317 RESID 27 (H): H 8.254 8.254 8.366 -0.112 RESID 28 (P): HA 4.609 4.609 4.377 0.232 RESID 28 (P): CA 64.881 64.881 64.477 0.404 RESID 28 (P): CB 32.554 32.554 31.869 0.685 RESID 29 (T): N 107.339 107.339 106.845 0.494 RESID 29 (T): HA 4.644 4.644 4.094 0.550 RESID 29 (T): C 172.933 172.933 174.097 -1.164 RESID 29 (T): CA 60.600 60.600 63.378 -2.778 RESID 29 (T): CB 68.520 68.520 68.940 -0.420 RESID 29 (T): H 7.764 7.764 8.226 -0.462 RESID 30 (K): N 118.273 118.273 121.187 -2.914 RESID 30 (K): HA 4.926 4.926 4.910 0.016 RESID 30 (K): C 175.010 175.010 175.245 -0.235 RESID 30 (K): CA 53.740 53.740 55.005 -1.265 RESID 30 (K): CB 36.445 36.445 34.874 1.571 RESID 30 (K): H 7.478 7.478 7.730 -0.252 RESID 31 (I): N 123.498 123.498 122.770 0.728 RESID 31 (I): HA 4.139 4.139 4.234 -0.095 RESID 31 (I): CA 54.669 54.669 56.153 -1.484 RESID 31 (I): CB 38.427 38.427 37.700 0.726 RESID 31 (I): H 9.235 9.235 8.857 0.378 RESID 32 (P): HA 5.212 5.212 4.672 0.540 RESID 32 (P): C 174.832 174.832 175.806 -0.974 RESID 32 (P): CA 61.678 61.678 62.494 -0.816 RESID 32 (P): CB 30.993 30.993 31.322 -0.329 RESID 33 (V): N 124.964 124.964 124.304 0.660 RESID 33 (V): HA 5.234 5.234 4.953 0.281 RESID 33 (V): CA 59.611 59.611 60.293 -0.682 RESID 33 (V): CB 35.711 35.711 35.780 -0.069 RESID 33 (V): H 9.289 9.289 8.615 0.674 RESID 34 (I): N 127.908 127.908 124.963 2.945 RESID 34 (I): HA 4.742 4.742 4.262 0.480 RESID 34 (I): CA 56.330 56.330 59.790 -3.460 RESID 34 (I): CB 36.629 36.629 40.374 -3.745 RESID 34 (I): H 8.594 8.594 8.860 -0.266 RESID 35 (I): N 125.405 125.405 126.242 -0.837 RESID 35 (I): HA 4.879 4.879 5.348 -0.469 RESID 35 (I): C 176.126 176.126 173.635 2.491 RESID 35 (I): CA 60.923 60.923 58.825 2.098 RESID 35 (I): CB 38.968 38.968 41.428 -2.460 RESID 35 (I): H 8.545 8.545 8.432 0.113 RESID 36 (E): N 124.153 124.153 127.250 -3.097 RESID 36 (E): HA 4.789 4.789 4.885 -0.096 RESID 36 (E): C 173.645 173.645 174.422 -0.777 RESID 36 (E): CA 54.282 54.282 54.710 -0.428 RESID 36 (E): CB 35.401 35.401 34.142 1.259 RESID 36 (E): H 8.363 8.363 8.650 -0.287 RESID 37 (R): N 123.957 123.957 127.748 -3.791 RESID 37 (R): HA 2.804 2.804 3.507 -0.703 RESID 37 (R): C 176.456 176.456 176.085 0.371 RESID 37 (R): CA 56.120 56.120 56.574 -0.454 RESID 37 (R): CB 31.500 31.500 30.442 1.058 RESID 37 (R): H 8.853 8.853 8.708 0.145 RESID 38 (Y): N 129.636 129.636 128.007 1.629 RESID 38 (Y): HA 4.311 4.311 4.344 -0.033 RESID 38 (Y): CA 57.907 57.907 58.565 -0.658 RESID 38 (Y): CB 39.567 39.567 39.053 0.513 RESID 38 (Y): H 8.663 8.663 8.569 0.094 RESID 39 (K): N 130.772 130.772 128.565 2.207 RESID 39 (K): HA 3.848 3.848 3.916 -0.068 RESID 39 (K): CA 58.986 58.986 58.234 0.751 RESID 39 (K): CB 31.777 31.777 32.105 -0.328 RESID 39 (K): H 8.389 8.389 8.517 -0.128 RESID 40 (G): N 106.013 106.013 104.025 1.988 RESID 40 (G): C 173.407 173.407 173.941 -0.534 RESID 40 (G): CA 44.796 44.796 44.756 0.040 RESID 40 (G): H 5.643 5.643 6.962 -1.319 RESID 41 (E): N 123.519 123.519 119.102 4.417 RESID 41 (E): HA 4.265 4.265 4.295 -0.030 RESID 41 (E): C 176.231 176.231 175.689 0.542 RESID 41 (E): CA 56.365 56.365 55.640 0.725 RESID 41 (E): CB 31.077 31.077 29.736 1.341 RESID 41 (E): H 7.464 7.464 6.821 0.643 RESID 42 (K): N 124.405 124.405 126.871 -2.466 RESID 42 (K): HA 4.669 4.669 4.202 0.467 RESID 42 (K): C 177.170 177.170 176.447 0.723 RESID 42 (K): CA 55.750 55.750 56.397 -0.647 RESID 42 (K): CB 34.929 34.929 30.677 4.252 RESID 42 (K): H 8.895 8.895 8.418 0.477 RESID 43 (Q): N 119.903 119.903 119.128 0.775 RESID 43 (Q): HA 4.541 4.541 4.092 0.449 RESID 43 (Q): C 177.260 177.260 176.709 0.551 RESID 43 (Q): CA 57.566 57.566 57.098 0.468 RESID 43 (Q): CB 30.620 30.620 29.206 1.414 RESID 43 (Q): H 8.459 8.459 7.693 0.766 RESID 44 (L): N 121.272 121.272 121.250 0.022 RESID 44 (L): HA 4.726 4.726 4.467 0.259 RESID 44 (L): CA 53.165 53.165 53.222 -0.057 RESID 44 (L): CB 43.444 43.444 41.592 1.852 RESID 44 (L): H 9.002 9.002 8.186 0.816 RESID 45 (P): HA 4.722 4.722 4.516 0.206 RESID 45 (P): CA 62.169 62.169 62.159 0.010 RESID 45 (P): CB 32.722 32.722 32.229 0.493 RESID 46 (V): N 118.403 118.403 117.891 0.512 RESID 46 (V): HA 4.009 4.009 4.307 -0.298 RESID 46 (V): C 173.416 173.416 175.450 -2.034 RESID 46 (V): CA 62.413 62.413 62.544 -0.131 RESID 46 (V): CB 33.087 33.087 29.960 3.127 RESID 46 (V): H 8.349 8.349 8.579 -0.230 RESID 47 (L): N 128.653 128.653 125.583 3.070 RESID 47 (L): HA 4.452 4.452 4.326 0.126 RESID 47 (L): CA 54.758 54.758 53.933 0.825 RESID 47 (L): CB 44.076 44.076 39.733 4.343 RESID 47 (L): H 8.064 8.064 7.649 0.415 RESID 48 (D): N 121.042 121.042 123.982 -2.940 RESID 48 (D): HA 4.347 4.347 4.591 -0.244 RESID 48 (D): CA 55.600 55.600 54.647 0.953 RESID 48 (D): CB 40.407 40.407 39.821 0.587 RESID 48 (D): H 8.649 8.649 8.207 0.442 RESID 49 (K): N 118.877 118.877 124.241 -5.364 RESID 49 (K): HA 4.541 4.541 4.084 0.457 RESID 49 (K): C 179.744 179.744 178.006 1.738 RESID 49 (K): CA 54.099 54.099 58.178 -4.079 RESID 49 (K): CB 35.378 35.378 32.178 3.200 RESID 49 (K): H 7.287 7.287 8.313 -1.026 RESID 50 (T): N 114.691 114.691 107.476 7.215 RESID 50 (T): HA 4.628 4.628 3.683 0.945 RESID 50 (T): CA 63.920 63.920 64.471 -0.551 RESID 50 (T): CB 71.365 71.365 67.290 4.075 RESID 50 (T): H 8.064 8.064 8.491 -0.427 RESID 51 (K): N 120.273 120.273 119.710 0.563 RESID 51 (K): HA 4.570 4.570 4.426 0.144 RESID 51 (K): CA 54.997 54.997 54.892 0.105 RESID 51 (K): CB 32.700 32.700 36.007 -3.307 RESID 51 (K): H 7.192 7.192 7.556 -0.364 RESID 52 (F): N 121.816 121.816 114.727 7.089 RESID 52 (F): HA 5.503 5.503 4.870 0.633 RESID 52 (F): CA 56.104 56.104 56.644 -0.540 RESID 52 (F): CB 43.188 43.188 40.855 2.333 RESID 52 (F): H 9.466 9.466 8.669 0.797 RESID 53 (L): N 120.846 120.846 122.909 -2.063 RESID 53 (L): HA 5.135 5.135 5.062 0.073 RESID 53 (L): C 175.042 175.042 175.829 -0.787 RESID 53 (L): CA 52.916 52.916 54.135 -1.219 RESID 53 (L): CB 45.242 45.242 42.143 3.099 RESID 53 (L): H 8.608 8.608 8.441 0.167 RESID 54 (V): N 123.773 123.773 123.993 -0.220 RESID 54 (V): HA 4.755 4.755 4.280 0.475 RESID 54 (V): CA 58.622 58.622 59.193 -0.571 RESID 54 (V): CB 35.150 35.150 32.078 3.072 RESID 54 (V): H 8.801 8.801 8.464 0.337 RESID 55 (P): HA 4.435 4.435 4.486 -0.051 RESID 55 (P): C 176.427 176.427 178.074 -1.647 RESID 55 (P): CA 64.298 64.298 62.827 1.472 RESID 55 (P): CB 32.822 32.822 31.628 1.194 RESID 56 (D): N 121.214 121.214 123.620 -2.406 RESID 56 (D): HA 3.880 3.880 4.172 -0.292 RESID 56 (D): CA 56.742 56.742 57.527 -0.785 RESID 56 (D): CB 40.481 40.481 40.018 0.463 RESID 56 (D): H 8.336 8.336 8.809 -0.473 RESID 57 (H): N 114.277 114.277 114.769 -0.492 RESID 57 (H): HA 4.772 4.772 4.557 0.215 RESID 57 (H): C 174.806 174.806 174.983 -0.177 RESID 57 (H): CA 55.688 55.688 55.203 0.485 RESID 57 (H): CB 30.450 30.450 29.155 1.295 RESID 57 (H): H 7.464 7.464 8.247 -0.783 RESID 58 (V): N 123.531 123.531 123.675 -0.144 RESID 58 (V): HA 3.909 3.909 3.817 0.092 RESID 58 (V): C 177.148 177.148 175.348 1.800 RESID 58 (V): CA 62.900 62.900 63.401 -0.501 RESID 58 (V): CB 32.320 32.320 31.933 0.387 RESID 58 (V): H 7.261 7.261 7.775 -0.514 RESID 59 (N): N 124.147 124.147 125.226 -1.079 RESID 59 (N): HA 5.174 5.174 4.840 0.334 RESID 59 (N): C 175.176 175.176 176.674 -1.498 RESID 59 (N): CA 51.374 51.374 53.001 -1.627 RESID 59 (N): CB 40.038 40.038 39.384 0.654 RESID 59 (N): H 8.819 8.819 8.640 0.179 RESID 60 (M): N 117.583 117.583 123.332 -5.749 RESID 60 (M): HA 4.425 4.425 4.156 0.269 RESID 60 (M): CA 57.271 57.271 58.386 -1.115 RESID 60 (M): CB 30.063 30.063 32.639 -2.576 RESID 60 (M): H 8.023 8.023 8.931 -0.908 RESID 61 (S): N 115.027 115.027 114.586 0.441 RESID 61 (S): HA 4.138 4.138 4.096 0.042 RESID 61 (S): C 178.809 178.809 176.575 2.234 RESID 61 (S): CA 61.553 61.553 61.203 0.350 RESID 61 (S): CB 62.581 62.581 62.463 0.118 RESID 61 (S): H 8.350 8.350 8.212 0.138 RESID 62 (E): N 123.657 123.657 122.580 1.077 RESID 62 (E): HA 3.979 3.979 4.144 -0.165 RESID 62 (E): C 176.456 176.456 178.286 -1.830 RESID 62 (E): CA 58.726 58.726 58.514 0.213 RESID 62 (E): CB 29.700 29.700 29.225 0.475 RESID 62 (E): H 7.994 7.994 7.352 0.642 RESID 63 (L): N 121.225 121.225 121.587 -0.362 RESID 63 (L): HA 3.949 3.949 3.855 0.094 RESID 63 (L): C 178.113 178.113 178.494 -0.381 RESID 63 (L): CA 57.860 57.860 58.151 -0.291 RESID 63 (L): CB 41.526 41.526 41.702 -0.176 RESID 63 (L): H 8.223 8.223 8.233 -0.010 RESID 64 (I): N 119.273 119.273 119.190 0.083 RESID 64 (I): HA 3.375 3.375 3.609 -0.234 RESID 64 (I): CA 66.723 66.723 66.101 0.622 RESID 64 (I): CB 38.161 38.161 37.631 0.530 RESID 64 (I): H 8.301 8.301 8.427 -0.126 RESID 65 (K): N 119.143 119.143 120.152 -1.009 RESID 65 (K): HA 3.703 3.703 3.852 -0.149 RESID 65 (K): C 173.869 173.869 178.647 -4.778 RESID 65 (K): CA 60.451 60.451 60.063 0.388 RESID 65 (K): CB 32.300 32.300 32.379 -0.079 RESID 65 (K): H 7.300 7.300 7.672 -0.372 RESID 66 (I): N 120.527 120.527 121.049 -0.522 RESID 66 (I): HA 3.541 3.541 3.747 -0.206 RESID 66 (I): C 176.459 176.459 177.755 -1.296 RESID 66 (I): CA 65.290 65.290 64.220 1.070 RESID 66 (I): CB 38.254 38.254 37.801 0.453 RESID 66 (I): H 8.048 8.048 7.873 0.175 RESID 67 (I): N 121.527 121.527 120.670 0.857 RESID 67 (I): HA 3.336 3.336 3.597 -0.261 RESID 67 (I): C 178.102 178.102 177.971 0.131 RESID 67 (I): CA 63.952 63.952 63.548 0.404 RESID 67 (I): CB 35.891 35.891 36.273 -0.382 RESID 67 (I): H 8.308 8.308 8.158 0.150 RESID 68 (R): N 119.384 119.384 120.550 -1.166 RESID 68 (R): HA 2.970 2.970 3.087 -0.117 RESID 68 (R): C 172.723 172.723 178.032 -5.309 RESID 68 (R): CA 60.704 60.704 59.886 0.818 RESID 68 (R): CB 30.320 30.320 29.924 0.396 RESID 68 (R): H 8.336 8.336 8.363 -0.027 RESID 69 (R): N 117.648 117.648 118.687 -1.039 RESID 69 (R): HA 4.138 4.138 4.026 0.112 RESID 69 (R): C 172.480 172.480 179.401 -6.921 RESID 69 (R): CA 58.645 58.645 58.209 0.437 RESID 69 (R): CB 29.779 29.779 29.583 0.196 RESID 69 (R): H 7.432 7.432 7.903 -0.471 RESID 70 (R): N 124.006 124.006 119.340 4.666 RESID 70 (R): HA 4.074 4.074 4.066 0.008 RESID 70 (R): C 178.799 178.799 178.678 0.121 RESID 70 (R): CA 58.385 58.385 58.111 0.274 RESID 70 (R): CB 30.043 30.043 29.850 0.193 RESID 70 (R): H 8.212 8.212 8.259 -0.047 RESID 71 (L): N 117.764 117.764 116.616 1.148 RESID 71 (L): HA 4.085 4.085 4.214 -0.129 RESID 71 (L): CA 55.063 55.063 54.614 0.449 RESID 71 (L): CB 43.100 43.100 41.506 1.594 RESID 71 (L): H 7.750 7.750 7.915 -0.165 RESID 72 (Q): N 115.522 115.522 115.502 0.020 RESID 72 (Q): HA 3.839 3.839 3.940 -0.101 RESID 72 (Q): C 175.744 175.744 175.120 0.624 RESID 72 (Q): CA 56.409 56.409 56.511 -0.102 RESID 72 (Q): CB 25.959 25.959 27.204 -1.245 RESID 72 (Q): H 7.751 7.751 7.433 0.318 RESID 73 (L): N 115.900 115.900 120.206 -4.306 RESID 73 (L): HA 4.254 4.254 4.443 -0.189 RESID 73 (L): C 178.568 178.568 176.092 2.476 RESID 73 (L): CA 54.468 54.468 53.783 0.684 RESID 73 (L): CB 42.050 42.050 40.835 1.215 RESID 73 (L): H 7.573 7.573 7.772 -0.199 RESID 74 (N): N 122.154 122.154 124.562 -2.408 RESID 74 (N): HA 4.684 4.684 4.550 0.134 RESID 74 (N): C 174.122 174.122 176.894 -2.772 RESID 74 (N): CA 52.724 52.724 53.311 -0.587 RESID 74 (N): CB 39.579 39.579 40.092 -0.513 RESID 74 (N): H 8.949 8.949 8.269 0.680 RESID 75 (A): N 124.274 124.274 123.792 0.482 RESID 75 (A): HA 3.972 3.972 4.046 -0.074 RESID 75 (A): C 178.113 178.113 178.370 -0.257 RESID 75 (A): CA 54.900 54.900 54.819 0.081 RESID 75 (A): CB 18.708 18.708 18.654 0.054 RESID 75 (A): H 8.690 8.690 8.598 0.092 RESID 76 (N): N 112.911 112.911 114.565 -1.654 RESID 76 (N): HA 4.589 4.589 4.623 -0.034 RESID 76 (N): C 175.515 175.515 175.381 0.134 RESID 76 (N): CA 53.276 53.276 54.002 -0.726 RESID 76 (N): CB 38.343 38.343 38.606 -0.263 RESID 76 (N): H 8.340 8.340 8.080 0.260 RESID 77 (Q): N 121.144 121.144 120.323 0.821 RESID 77 (Q): HA 4.287 4.287 4.358 -0.071 RESID 77 (Q): C 175.053 175.053 175.050 0.003 RESID 77 (Q): CA 55.856 55.856 55.213 0.643 RESID 77 (Q): CB 30.320 30.320 29.130 1.190 RESID 77 (Q): H 7.546 7.546 7.591 -0.045 RESID 78 (A): N 131.146 131.146 129.729 1.417 RESID 78 (A): HA 4.179 4.179 4.291 -0.112 RESID 78 (A): C 176.453 176.453 176.172 0.281 RESID 78 (A): CA 52.852 52.852 52.442 0.410 RESID 78 (A): CB 20.074 20.074 19.675 0.398 RESID 78 (A): H 8.730 8.730 8.391 0.339 RESID 79 (F): N 119.860 119.860 123.610 -3.750 RESID 79 (F): HA 4.453 4.453 5.254 -0.801 RESID 79 (F): C 171.834 171.834 173.123 -1.289 RESID 79 (F): CA 59.115 59.115 57.401 1.714 RESID 79 (F): CB 42.246 42.246 42.838 -0.592 RESID 79 (F): H 7.601 7.601 7.976 -0.375 RESID 80 (F): N 126.800 126.800 123.767 3.033 RESID 80 (F): HA 4.396 4.396 4.500 -0.104 RESID 80 (F): C 173.169 173.169 173.306 -0.137 RESID 80 (F): CA 56.859 56.859 56.600 0.259 RESID 80 (F): CB 41.946 41.946 43.390 -1.444 RESID 80 (F): H 8.504 8.504 8.555 -0.051 RESID 81 (L): N 122.590 122.590 122.906 -0.316 RESID 81 (L): HA 4.902 4.902 4.746 0.156 RESID 81 (L): CA 53.108 53.108 54.139 -1.031 RESID 81 (L): CB 45.781 45.781 43.280 2.501 RESID 81 (L): H 8.159 8.159 8.576 -0.417 RESID 82 (L): N 126.414 126.414 125.270 1.144 RESID 82 (L): HA 4.807 4.807 4.837 -0.030 RESID 82 (L): C 174.204 174.204 176.342 -2.138 RESID 82 (L): CA 54.200 54.200 53.595 0.605 RESID 82 (L): CB 43.650 43.650 41.412 2.238 RESID 82 (L): H 9.347 9.347 9.257 0.090 RESID 83 (V): N 123.910 123.910 125.016 -1.106 RESID 83 (V): HA 4.466 4.466 4.138 0.328 RESID 83 (V): C 175.891 175.891 176.929 -1.038 RESID 83 (V): CA 61.339 61.339 63.407 -2.068 RESID 83 (V): CB 34.013 34.013 31.758 2.256 RESID 83 (V): H 8.676 8.676 8.420 0.256 RESID 84 (N): N 127.149 127.149 126.831 0.318 RESID 84 (N): HA 4.384 4.384 4.405 -0.021 RESID 84 (N): CA 54.494 54.494 54.293 0.201 RESID 84 (N): CB 37.933 37.933 37.539 0.394 RESID 84 (N): H 9.630 9.630 9.319 0.311 RESID 85 (G): N 101.905 101.905 102.612 -0.707 RESID 85 (G): C 175.112 175.112 173.537 1.575 RESID 85 (G): CA 45.624 45.624 45.522 0.102 RESID 85 (G): H 8.670 8.670 8.018 0.652 RESID 86 (H): N 117.905 117.905 118.831 -0.926 RESID 86 (H): HA 5.039 5.039 5.027 0.012 RESID 86 (H): CA 53.890 53.890 54.145 -0.255 RESID 86 (H): CB 30.888 30.888 32.703 -1.815 RESID 86 (H): H 7.927 7.927 7.741 0.186 RESID 87 (S): N 118.646 118.646 118.297 0.349 RESID 87 (S): HA 4.397 4.397 4.508 -0.111 RESID 87 (S): C 175.275 175.275 175.118 0.157 RESID 87 (S): CA 58.414 58.414 59.130 -0.716 RESID 87 (S): CB 63.772 63.772 63.544 0.228 RESID 87 (S): H 8.927 8.927 9.367 -0.440 RESID 88 (M): N 126.013 126.013 126.780 -0.767 RESID 88 (M): HA 4.851 4.851 4.761 0.090 RESID 88 (M): C 178.796 178.796 177.042 1.754 RESID 88 (M): CA 54.727 54.727 55.020 -0.293 RESID 88 (M): CB 33.309 33.309 33.368 -0.059 RESID 88 (M): H 9.088 9.088 8.820 0.268 RESID 89 (V): N 121.153 121.153 122.918 -1.765 RESID 89 (V): HA 4.057 4.057 3.601 0.456 RESID 89 (V): C 176.695 176.695 176.251 0.444 RESID 89 (V): CA 63.592 63.592 65.998 -2.406 RESID 89 (V): CB 32.422 32.422 32.071 0.351 RESID 89 (V): H 8.144 8.144 7.535 0.609 RESID 90 (S): N 116.778 116.778 112.132 4.646 RESID 90 (S): HA 4.561 4.561 4.454 0.107 RESID 90 (S): C 173.898 173.898 174.402 -0.504 RESID 90 (S): CA 57.895 57.895 58.334 -0.439 RESID 90 (S): CB 63.133 63.133 63.396 -0.263 RESID 90 (S): H 8.322 8.322 8.045 0.277 RESID 91 (V): N 120.735 120.735 122.728 -1.993 RESID 91 (V): HA 4.286 4.286 4.075 0.211 RESID 91 (V): CA 62.846 62.846 61.879 0.967 RESID 91 (V): CB 32.069 32.069 32.903 -0.834 RESID 91 (V): H 8.036 8.036 7.542 0.494 RESID 92 (S): N 118.146 118.146 122.702 -4.556 RESID 92 (S): HA 4.549 4.549 4.563 -0.014 RESID 92 (S): CA 57.813 57.813 58.282 -0.469 RESID 92 (S): CB 63.488 63.488 63.556 -0.068 RESID 92 (S): H 8.470 8.470 8.696 -0.226 RESID 93 (T): N 119.747 119.747 119.443 0.304 RESID 93 (T): HA 4.467 4.467 4.382 0.085 RESID 93 (T): CA 61.005 61.005 61.474 -0.469 RESID 93 (T): CB 70.592 70.592 68.332 2.260 RESID 93 (T): H 7.382 7.382 7.634 -0.252 RESID 94 (P): HA 4.424 4.424 4.494 -0.070 RESID 94 (P): CA 63.060 63.060 63.467 -0.407 RESID 94 (P): CB 32.798 32.798 32.194 0.604 RESID 95 (I): N 124.894 124.894 125.229 -0.335 RESID 95 (I): HA 3.984 3.984 3.833 0.151 RESID 95 (I): CA 63.963 63.963 62.536 1.427 RESID 95 (I): CB 38.200 38.200 38.275 -0.075 RESID 95 (I): H 9.358 9.358 8.840 0.518 RESID 96 (S): N 117.523 117.523 116.108 1.415 RESID 96 (S): HA 4.004 4.004 4.148 -0.144 RESID 96 (S): CA 61.700 61.700 62.259 -0.559 RESID 96 (S): CB 61.400 61.400 62.788 -1.389 RESID 96 (S): H 8.202 8.202 7.822 0.380 RESID 97 (E): N 123.657 123.657 121.362 2.295 RESID 97 (E): HA 4.282 4.282 4.240 0.042 RESID 97 (E): CA 58.700 58.700 58.899 -0.199 RESID 97 (E): CB 29.800 29.800 29.433 0.367 RESID 97 (E): H 7.301 7.301 7.743 -0.442 RESID 98 (V): N 121.907 121.907 120.178 1.729 RESID 98 (V): HA 3.797 3.797 3.736 0.061 RESID 98 (V): CA 65.949 65.949 66.237 -0.288 RESID 98 (V): CB 32.186 32.186 31.221 0.965 RESID 98 (V): H 7.410 7.410 7.585 -0.175 RESID 99 (Y): N 119.526 119.526 121.522 -1.996 RESID 99 (Y): HA 4.016 4.016 4.010 0.006 RESID 99 (Y): C 175.741 175.741 177.519 -1.778 RESID 99 (Y): CA 62.229 62.229 62.284 -0.055 RESID 99 (Y): CB 38.967 38.967 38.620 0.347 RESID 99 (Y): H 9.071 9.071 8.678 0.393 RESID 100 (E): N 114.405 114.405 116.886 -2.481 RESID 100 (E): HA 3.850 3.850 3.823 0.027 RESID 100 (E): C 178.094 178.094 178.015 0.079 RESID 100 (E): CA 58.920 58.920 58.541 0.379 RESID 100 (E): CB 29.481 29.481 29.003 0.478 RESID 100 (E): H 7.342 7.342 8.427 -1.085 RESID 101 (S): N 109.656 109.656 113.020 -3.364 RESID 101 (S): HA 4.529 4.529 4.347 0.182 RESID 101 (S): C 176.681 176.681 175.820 0.861 RESID 101 (S): CA 60.313 60.313 60.317 -0.004 RESID 101 (S): CB 64.703 64.703 63.884 0.819 RESID 101 (S): H 7.410 7.410 7.785 -0.375 RESID 102 (E): N 117.283 117.283 117.981 -0.698 RESID 102 (E): HA 4.721 4.721 4.591 0.130 RESID 102 (E): CA 55.592 55.592 55.300 0.292 RESID 102 (E): CB 30.564 30.564 30.955 -0.391 RESID 102 (E): H 8.500 8.500 7.552 0.948 RESID 103 (K): N 118.772 118.772 121.587 -2.815 RESID 103 (K): HA 4.179 4.179 3.995 0.184 RESID 103 (K): C 175.032 175.032 176.411 -1.379 RESID 103 (K): CA 57.154 57.154 57.489 -0.335 RESID 103 (K): CB 32.238 32.238 32.376 -0.138 RESID 103 (K): H 7.777 7.777 7.819 -0.042 RESID 104 (D): N 124.024 124.024 127.174 -3.150 RESID 104 (D): HA 5.032 5.032 4.776 0.256 RESID 104 (D): C 177.548 177.548 178.000 -0.452 RESID 104 (D): CA 53.882 53.882 52.806 1.076 RESID 104 (D): CB 43.420 43.420 43.012 0.408 RESID 104 (D): H 9.030 9.030 9.055 -0.025 RESID 105 (E): N 125.669 125.669 119.875 5.794 RESID 105 (E): HA 4.179 4.179 4.106 0.073 RESID 105 (E): CA 59.526 59.526 59.393 0.133 RESID 105 (E): CB 30.036 30.036 29.622 0.414 RESID 105 (E): H 8.894 8.894 8.897 -0.003 RESID 106 (D): N 119.257 119.257 115.861 3.396 RESID 106 (D): HA 4.180 4.180 4.622 -0.442 RESID 106 (D): C 176.018 176.018 175.776 0.242 RESID 106 (D): CA 54.750 54.750 53.442 1.308 RESID 106 (D): CB 40.250 40.250 41.238 -0.988 RESID 106 (D): H 9.838 9.838 7.915 1.923 RESID 107 (G): N 106.307 106.307 106.920 -0.613 RESID 107 (G): CA 45.125 45.125 45.531 -0.406 RESID 107 (G): H 7.945 7.945 7.767 0.178 RESID 108 (F): N 124.389 124.389 117.460 6.929 RESID 108 (F): HA 4.670 4.670 5.380 -0.710 RESID 108 (F): C 179.501 179.501 174.369 5.132 RESID 108 (F): CA 60.288 60.288 53.788 6.500 RESID 108 (F): CB 40.506 40.506 39.503 1.003 RESID 108 (F): H 9.739 9.739 6.766 2.973 RESID 109 (L): N 120.814 120.814 120.519 0.295 RESID 109 (L): HA 5.038 5.038 4.974 0.064 RESID 109 (L): CA 53.479 53.479 53.526 -0.047 RESID 109 (L): CB 45.197 45.197 45.824 -0.627 RESID 109 (L): H 7.968 7.968 8.467 -0.499 RESID 110 (Y): N 127.403 127.403 124.595 2.808 RESID 110 (Y): HA 4.907 4.907 4.989 -0.082 RESID 110 (Y): CA 59.259 59.259 57.374 1.885 RESID 110 (Y): CB 39.469 39.469 40.875 -1.406 RESID 110 (Y): H 9.349 9.349 9.120 0.229 RESID 111 (M): N 120.344 120.344 122.039 -1.695 RESID 111 (M): HA 5.543 5.543 5.116 0.427 RESID 111 (M): CA 54.341 54.341 54.690 -0.349 RESID 111 (M): CB 36.894 36.894 35.267 1.627 RESID 111 (M): H 9.575 9.575 9.147 0.428 RESID 112 (V): N 121.026 121.026 124.762 -3.736 RESID 112 (V): HA 5.938 5.938 4.924 1.014 RESID 112 (V): C 176.696 176.696 175.314 1.382 RESID 112 (V): CA 59.068 59.068 61.776 -2.708 RESID 112 (V): CB 36.180 36.180 32.875 3.305 RESID 112 (V): H 8.730 8.730 8.796 -0.066 RESID 113 (Y): N 119.995 119.995 122.699 -2.704 RESID 113 (Y): HA 6.143 6.143 5.860 0.283 RESID 113 (Y): C 173.533 173.533 173.501 0.032 RESID 113 (Y): CA 54.165 54.165 54.820 -0.655 RESID 113 (Y): CB 43.667 43.667 42.126 1.541 RESID 113 (Y): H 8.172 8.172 9.026 -0.854 RESID 114 (A): N 120.454 120.454 124.627 -4.173 RESID 114 (A): HA 4.750 4.750 4.921 -0.171 RESID 114 (A): C 176.007 176.007 176.275 -0.268 RESID 114 (A): CA 51.356 51.356 51.307 0.049 RESID 114 (A): CB 24.623 24.623 22.318 2.305 RESID 114 (A): H 8.499 8.499 8.383 0.116 RESID 115 (S): N 115.279 115.279 114.109 1.170 RESID 115 (S): HA 4.505 4.505 4.712 -0.207 RESID 115 (S): C 172.860 172.860 174.325 -1.465 RESID 115 (S): CA 58.837 58.837 60.023 -1.186 RESID 115 (S): CB 63.798 63.798 64.124 -0.325 RESID 115 (S): H 9.823 9.823 9.072 0.751 RESID 116 (Q): N 117.398 117.398 117.513 -0.115 RESID 116 (Q): HA 4.453 4.453 4.298 0.155 RESID 116 (Q): C 173.181 173.181 174.342 -1.161 RESID 116 (Q): CA 54.024 54.024 54.829 -0.805 RESID 116 (Q): CB 32.179 32.179 30.705 1.474 RESID 116 (Q): H 7.165 7.165 7.427 -0.262 RESID 117 (E): N 118.885 118.885 120.947 -2.062 RESID 117 (E): HA 3.224 3.224 3.809 -0.585 RESID 117 (E): C 175.451 175.451 175.655 -0.204 RESID 117 (E): CA 56.917 56.917 58.001 -1.083 RESID 117 (E): CB 30.206 30.206 29.659 0.547 RESID 117 (E): H 7.873 7.873 8.488 -0.615 RESID 118 (T): N 110.883 110.883 105.945 4.938 RESID 118 (T): HA 4.074 4.074 4.198 -0.124 RESID 118 (T): C 173.234 173.234 172.958 0.276 RESID 118 (T): CA 60.300 60.300 60.695 -0.395 RESID 118 (T): CB 70.118 70.118 70.451 -0.333 RESID 118 (T): H 6.988 6.988 7.316 -0.328 RESID 119 (F): N 122.773 122.773 124.204 -1.431 RESID 119 (F): HA 4.397 4.397 5.013 -0.616 RESID 119 (F): C 175.045 175.045 174.394 0.651 RESID 119 (F): CA 56.810 56.810 58.177 -1.367 RESID 119 (F): CB 39.349 39.349 41.794 -2.445 RESID 119 (F): H 8.122 8.122 9.213 -1.091 N HA C CA CB H RESID 3 (S): 3.925 0.124 -0.429 -0.480 0.464 0.538 RESID 4 (E): 2.439 -0.091 0.687 0.429 -0.431 0.362 RESID 5 (K): 2.249 0.230 0.469 0.182 2.533 -0.243 RESID 6 (T): 0.872 0.064 -1.117 -2.512 0.715 0.319 RESID 7 (F): -1.958 -0.010 ----- 1.906 0.209 1.057 RESID 8 (K): -2.596 0.004 ----- 1.867 1.831 0.601 RESID 9 (Q): -2.701 0.076 -4.525 -1.364 1.017 -0.647 RESID 10 (R): 2.232 -0.156 ----- 0.699 0.109 0.196 RESID 11 (R): 1.145 -0.207 ----- -2.140 -1.055 -0.514 RESID 12 (T): -1.158 -0.210 -0.433 1.698 0.576 -0.010 RESID 13 (F): 0.670 -0.068 -0.817 0.439 0.049 0.462 RESID 14 (E): -1.627 0.055 ----- 1.355 -0.207 0.051 RESID 15 (Q): 1.275 -0.075 -3.542 0.149 0.614 -0.236 RESID 16 (R): 2.601 0.058 ----- 1.994 0.677 0.496 RESID 17 (V): -1.946 0.189 -3.899 -0.429 1.253 0.410 RESID 18 (E): -0.509 0.301 -3.097 -1.424 0.112 -0.685 RESID 19 (D): 0.582 -0.017 -1.918 -0.491 1.536 -0.232 RESID 20 (V): -0.691 -0.387 -3.891 -1.066 -0.636 -0.367 RESID 21 (R): -0.041 -0.226 ----- 1.307 0.462 0.130 RESID 22 (L): -1.746 0.063 -1.579 -1.145 0.404 -0.268 RESID 23 (I): 2.770 0.416 -1.205 -2.469 0.764 -0.056 RESID 24 (R): 2.720 -0.076 ----- -0.629 -0.762 0.143 RESID 25 (E): -0.850 -0.102 ----- 0.273 0.256 -0.571 RESID 26 (Q): -0.353 -0.167 -0.707 0.386 0.562 -0.436 RESID 27 (H): -0.837 -0.216 ----- 0.754 1.317 -0.112 RESID 28 (P): ----- 0.232 ----- 0.404 0.685 ----- RESID 29 (T): 0.494 0.550 -1.164 -2.778 -0.420 -0.462 RESID 30 (K): -2.914 0.016 -0.235 -1.265 1.571 -0.252 RESID 31 (I): 0.728 -0.095 ----- -1.484 0.726 0.378 RESID 32 (P): ----- 0.540 -0.974 -0.816 -0.329 ----- RESID 33 (V): 0.660 0.281 ----- -0.682 -0.069 0.674 RESID 34 (I): 2.945 0.480 ----- -3.460 -3.745 -0.266 RESID 35 (I): -0.837 -0.469 2.491 2.098 -2.460 0.113 RESID 36 (E): -3.097 -0.096 -0.777 -0.428 1.259 -0.287 RESID 37 (R): -3.791 -0.703 0.371 -0.454 1.058 0.145 RESID 38 (Y): 1.629 -0.033 ----- -0.658 0.513 0.094 RESID 39 (K): 2.207 -0.068 ----- 0.751 -0.328 -0.128 RESID 40 (G): 1.988 ----- -0.534 0.040 ----- -1.319 RESID 41 (E): 4.417 -0.030 0.542 0.725 1.341 0.643 RESID 42 (K): -2.466 0.467 0.723 -0.647 4.252 0.477 RESID 43 (Q): 0.775 0.449 0.551 0.468 1.414 0.766 RESID 44 (L): 0.022 0.259 ----- -0.057 1.852 0.816 RESID 45 (P): ----- 0.206 ----- 0.010 0.493 ----- RESID 46 (V): 0.512 -0.298 -2.034 -0.131 3.127 -0.230 RESID 47 (L): 3.070 0.126 ----- 0.825 4.343 0.415 RESID 48 (D): -2.940 -0.244 ----- 0.953 0.587 0.442 RESID 49 (K): -5.364 0.457 1.738 -4.079 3.200 -1.026 RESID 50 (T): 7.215 0.945 ----- -0.551 4.075 -0.427 RESID 51 (K): 0.563 0.144 ----- 0.105 -3.307 -0.364 RESID 52 (F): 7.089 0.633 ----- -0.540 2.333 0.797 RESID 53 (L): -2.063 0.073 -0.787 -1.219 3.099 0.167 RESID 54 (V): -0.220 0.475 ----- -0.571 3.072 0.337 RESID 55 (P): ----- -0.051 -1.647 1.472 1.194 ----- RESID 56 (D): -2.406 -0.292 ----- -0.785 0.463 -0.473 RESID 57 (H): -0.492 0.215 -0.177 0.485 1.295 -0.783 RESID 58 (V): -0.144 0.092 1.800 -0.501 0.387 -0.514 RESID 59 (N): -1.079 0.334 -1.498 -1.627 0.654 0.179 RESID 60 (M): -5.749 0.269 ----- -1.115 -2.576 -0.908 RESID 61 (S): 0.441 0.042 2.234 0.350 0.118 0.138 RESID 62 (E): 1.077 -0.165 -1.830 0.213 0.475 0.642 RESID 63 (L): -0.362 0.094 -0.381 -0.291 -0.176 -0.010 RESID 64 (I): 0.083 -0.234 ----- 0.622 0.530 -0.126 RESID 65 (K): -1.009 -0.149 -4.778 0.388 -0.079 -0.372 RESID 66 (I): -0.522 -0.206 -1.296 1.070 0.453 0.175 RESID 67 (I): 0.857 -0.261 0.131 0.404 -0.382 0.150 RESID 68 (R): -1.166 -0.117 -5.309 0.818 0.396 -0.027 RESID 69 (R): -1.039 0.112 -6.921 0.437 0.196 -0.471 RESID 70 (R): 4.666 0.008 0.121 0.274 0.193 -0.047 RESID 71 (L): 1.148 -0.129 ----- 0.449 1.594 -0.165 RESID 72 (Q): 0.020 -0.101 0.624 -0.102 -1.245 0.318 RESID 73 (L): -4.306 -0.189 2.476 0.684 1.215 -0.199 RESID 74 (N): -2.408 0.134 -2.772 -0.587 -0.513 0.680 RESID 75 (A): 0.482 -0.074 -0.257 0.081 0.054 0.092 RESID 76 (N): -1.654 -0.034 0.134 -0.726 -0.263 0.260 RESID 77 (Q): 0.821 -0.071 0.003 0.643 1.190 -0.045 RESID 78 (A): 1.417 -0.112 0.281 0.410 0.398 0.339 RESID 79 (F): -3.750 -0.801 -1.289 1.714 -0.592 -0.375 RESID 80 (F): 3.033 -0.104 -0.137 0.259 -1.444 -0.051 RESID 81 (L): -0.316 0.156 ----- -1.031 2.501 -0.417 RESID 82 (L): 1.144 -0.030 -2.138 0.605 2.238 0.090 RESID 83 (V): -1.106 0.328 -1.038 -2.068 2.256 0.256 RESID 84 (N): 0.318 -0.021 ----- 0.201 0.394 0.311 RESID 85 (G): -0.707 ----- 1.575 0.102 ----- 0.652 RESID 86 (H): -0.926 0.012 ----- -0.255 -1.815 0.186 RESID 87 (S): 0.349 -0.111 0.157 -0.716 0.228 -0.440 RESID 88 (M): -0.767 0.090 1.754 -0.293 -0.059 0.268 RESID 89 (V): -1.765 0.456 0.444 -2.406 0.351 0.609 RESID 90 (S): 4.646 0.107 -0.504 -0.439 -0.263 0.277 RESID 91 (V): -1.993 0.211 ----- 0.967 -0.834 0.494 RESID 92 (S): -4.556 -0.014 ----- -0.469 -0.068 -0.226 RESID 93 (T): 0.304 0.085 ----- -0.469 2.260 -0.252 RESID 94 (P): ----- -0.070 ----- -0.407 0.604 ----- RESID 95 (I): -0.335 0.151 ----- 1.427 -0.075 0.518 RESID 96 (S): 1.415 -0.144 ----- -0.559 -1.389 0.380 RESID 97 (E): 2.295 0.042 ----- -0.199 0.367 -0.442 RESID 98 (V): 1.729 0.061 ----- -0.288 0.965 -0.175 RESID 99 (Y): -1.996 0.006 -1.778 -0.055 0.347 0.393 RESID 100 (E): -2.481 0.027 0.079 0.379 0.478 -1.085 RESID 101 (S): -3.364 0.182 0.861 -0.004 0.819 -0.375 RESID 102 (E): -0.698 0.130 ----- 0.292 -0.391 0.948 RESID 103 (K): -2.815 0.184 -1.379 -0.335 -0.138 -0.042 RESID 104 (D): -3.150 0.256 -0.452 1.076 0.408 -0.025 RESID 105 (E): 5.794 0.073 ----- 0.133 0.414 -0.003 RESID 106 (D): 3.396 -0.442 0.242 1.308 -0.988 1.923 RESID 107 (G): -0.613 ----- ----- -0.406 ----- 0.178 RESID 108 (F): 6.929 -0.710 5.132 6.500 1.003 2.973 RESID 109 (L): 0.295 0.064 ----- -0.047 -0.627 -0.499 RESID 110 (Y): 2.808 -0.082 ----- 1.885 -1.406 0.229 RESID 111 (M): -1.695 0.427 ----- -0.349 1.627 0.428 RESID 112 (V): -3.736 1.014 1.382 -2.708 3.305 -0.066 RESID 113 (Y): -2.704 0.283 0.032 -0.655 1.541 -0.854 RESID 114 (A): -4.173 -0.171 -0.268 0.049 2.305 0.116 RESID 115 (S): 1.170 -0.207 -1.465 -1.186 -0.325 0.751 RESID 116 (Q): -0.115 0.155 -1.161 -0.805 1.474 -0.262 RESID 117 (E): -2.062 -0.585 -0.204 -1.083 0.547 -0.615 RESID 118 (T): 4.938 -0.124 0.276 -0.395 -0.333 -0.328 RESID 119 (F): -1.431 -0.616 0.651 -1.367 -2.445 -1.091 DATA CS_STAT_INFO N RMS: 2.545 ppm Count: 112 Average Difference: 0.008 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 121 Average Difference: -0.038 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.980 ppm Count: 73 Average Difference: 0.612 +/- 1.896 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 118 Average Difference: 0.121 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.482 ppm Count: 115 Average Difference: -0.519 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 112 Average Difference: -0.045 +/- 0.574 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 4.505 -0.081 RESID 2 (P): C 176.917 176.917 176.986 -0.069 RESID 2 (P): CA 63.418 63.418 63.762 -0.344 RESID 2 (P): CB 32.160 32.160 32.046 0.114 RESID 3 (S): N 116.273 116.273 113.518 2.755 RESID 3 (S): HA 4.389 4.389 4.574 -0.185 RESID 3 (S): C 174.762 174.762 175.657 -0.895 RESID 3 (S): CA 58.472 58.472 58.894 -0.422 RESID 3 (S): CB 63.913 63.913 63.077 0.836 RESID 3 (S): H 8.366 8.366 7.896 0.470 RESID 4 (E): N 123.959 123.959 125.311 -1.352 RESID 4 (E): HA 4.289 4.289 3.875 0.414 RESID 4 (E): C 176.545 176.545 175.422 1.123 RESID 4 (E): CA 56.785 56.785 58.961 -2.175 RESID 4 (E): CB 30.200 30.200 29.089 1.111 RESID 4 (E): H 8.513 8.513 8.783 -0.270 RESID 5 (K): N 122.165 122.165 117.695 4.470 RESID 5 (K): HA 4.508 4.508 4.501 0.007 RESID 5 (K): C 177.178 177.178 174.816 2.362 RESID 5 (K): CA 56.000 56.000 54.945 1.055 RESID 5 (K): CB 34.758 34.758 34.953 -0.195 RESID 5 (K): H 8.198 8.198 7.770 0.428 RESID 6 (T): N 115.586 115.586 113.122 2.464 RESID 6 (T): HA 4.426 4.426 4.309 0.117 RESID 6 (T): C 175.570 175.570 176.250 -0.680 RESID 6 (T): CA 61.120 61.120 60.813 0.307 RESID 6 (T): CB 69.871 69.871 69.992 -0.121 RESID 6 (T): H 8.423 8.423 8.126 0.297 RESID 7 (F): N 126.100 126.100 116.766 9.334 RESID 7 (F): HA 3.935 3.935 4.557 -0.622 RESID 7 (F): CA 63.687 63.687 58.288 5.399 RESID 7 (F): CB 39.656 39.656 37.945 1.711 RESID 7 (F): H 10.276 10.276 7.963 2.313 RESID 8 (K): N 115.026 115.026 122.395 -7.369 RESID 8 (K): HA 3.800 3.800 4.381 -0.581 RESID 8 (K): CA 59.944 59.944 57.680 2.264 RESID 8 (K): CB 33.852 33.852 31.955 1.897 RESID 8 (K): H 8.707 8.707 7.566 1.141 RESID 9 (Q): N 113.774 113.774 116.878 -3.104 RESID 9 (Q): HA 4.178 4.178 4.124 0.054 RESID 9 (Q): C 173.193 173.193 177.517 -4.324 RESID 9 (Q): CA 56.741 56.741 57.570 -0.829 RESID 9 (Q): CB 30.065 30.065 29.053 1.012 RESID 9 (Q): H 7.343 7.343 7.959 -0.616 RESID 10 (R): N 119.156 119.156 118.169 0.987 RESID 10 (R): HA 4.248 4.248 4.510 -0.262 RESID 10 (R): CA 57.555 57.555 56.546 1.009 RESID 10 (R): CB 31.771 31.771 32.831 -1.060 RESID 10 (R): H 7.912 7.912 8.107 -0.195 RESID 11 (R): N 120.777 120.777 120.132 0.645 RESID 11 (R): HA 4.685 4.685 4.952 -0.267 RESID 11 (R): CA 53.161 53.161 54.328 -1.167 RESID 11 (R): CB 32.773 32.773 32.113 0.660 RESID 11 (R): H 7.341 7.341 8.599 -1.258 RESID 12 (T): N 116.696 116.696 112.135 4.561 RESID 12 (T): HA 4.358 4.358 4.696 -0.338 RESID 12 (T): C 175.056 175.056 175.334 -0.278 RESID 12 (T): CA 61.795 61.795 59.960 1.835 RESID 12 (T): CB 71.050 71.050 72.424 -1.374 RESID 12 (T): H 8.855 8.855 7.984 0.871 RESID 13 (F): N 123.894 123.894 123.405 0.489 RESID 13 (F): HA 4.043 4.043 4.069 -0.026 RESID 13 (F): C 176.234 176.234 176.474 -0.240 RESID 13 (F): CA 62.947 62.947 63.136 -0.189 RESID 13 (F): CB 39.571 39.571 39.162 0.409 RESID 13 (F): H 9.221 9.221 8.903 0.318 RESID 14 (E): N 116.516 116.516 116.788 -0.272 RESID 14 (E): HA 3.812 3.812 3.890 -0.078 RESID 14 (E): CA 60.699 60.699 59.803 0.896 RESID 14 (E): CB 28.943 28.943 28.171 0.772 RESID 14 (E): H 9.002 9.002 9.244 -0.242 RESID 15 (Q): N 119.291 119.291 119.830 -0.539 RESID 15 (Q): HA 4.024 4.024 4.102 -0.078 RESID 15 (Q): C 175.263 175.263 178.684 -3.421 RESID 15 (Q): CA 58.800 58.800 58.599 0.201 RESID 15 (Q): CB 29.300 29.300 28.693 0.607 RESID 15 (Q): H 7.706 7.706 7.684 0.022 RESID 16 (R): N 122.883 122.883 120.068 2.815 RESID 16 (R): HA 4.235 4.235 4.051 0.184 RESID 16 (R): CA 61.660 61.660 59.577 2.083 RESID 16 (R): CB 30.877 30.877 30.204 0.673 RESID 16 (R): H 8.567 8.567 8.348 0.219 RESID 17 (V): N 118.523 118.523 120.149 -1.626 RESID 17 (V): HA 3.865 3.865 3.653 0.212 RESID 17 (V): C 174.213 174.213 177.999 -3.786 RESID 17 (V): CA 65.550 65.550 66.339 -0.789 RESID 17 (V): CB 32.171 32.171 31.689 0.482 RESID 17 (V): H 8.430 8.430 8.447 -0.017 RESID 18 (E): N 120.170 120.170 119.805 0.365 RESID 18 (E): HA 4.212 4.212 3.955 0.257 RESID 18 (E): C 175.758 175.758 178.207 -2.449 RESID 18 (E): CA 58.488 58.488 59.178 -0.690 RESID 18 (E): CB 29.360 29.360 29.057 0.303 RESID 18 (E): H 7.423 7.423 7.663 -0.240 RESID 19 (D): N 121.273 121.273 120.434 0.839 RESID 19 (D): HA 4.384 4.384 4.329 0.055 RESID 19 (D): C 177.016 177.016 178.555 -1.539 RESID 19 (D): CA 56.900 56.900 57.235 -0.335 RESID 19 (D): CB 41.884 41.884 40.584 1.300 RESID 19 (D): H 7.955 7.955 8.221 -0.266 RESID 20 (V): N 119.523 119.523 120.596 -1.073 RESID 20 (V): HA 3.232 3.232 3.504 -0.272 RESID 20 (V): C 173.876 173.876 177.747 -3.871 RESID 20 (V): CA 66.128 66.128 65.759 0.369 RESID 20 (V): CB 31.099 31.099 31.252 -0.153 RESID 20 (V): H 7.818 7.818 8.179 -0.361 RESID 21 (R): N 120.310 120.310 120.866 -0.556 RESID 21 (R): HA 3.803 3.803 4.002 -0.199 RESID 21 (R): CA 59.934 59.934 60.048 -0.114 RESID 21 (R): CB 30.076 30.076 30.220 -0.144 RESID 21 (R): H 8.037 8.037 7.889 0.148 RESID 22 (L): N 118.660 118.660 118.562 0.098 RESID 22 (L): HA 4.094 4.094 4.320 -0.226 RESID 22 (L): C 177.626 177.626 179.076 -1.450 RESID 22 (L): CA 57.738 57.738 57.673 0.065 RESID 22 (L): CB 42.222 42.222 41.536 0.686 RESID 22 (L): H 8.050 8.050 8.430 -0.380 RESID 23 (I): N 122.825 122.825 121.268 1.557 RESID 23 (I): HA 4.122 4.122 3.721 0.401 RESID 23 (I): C 176.226 176.226 178.285 -2.059 RESID 23 (I): CA 61.243 61.243 63.826 -2.583 RESID 23 (I): CB 38.268 38.268 36.375 1.893 RESID 23 (I): H 8.390 8.390 8.587 -0.197 RESID 24 (R): N 122.365 122.365 119.393 2.972 RESID 24 (R): HA 4.017 4.017 4.068 -0.051 RESID 24 (R): CA 57.684 57.684 57.859 -0.175 RESID 24 (R): CB 28.817 28.817 29.485 -0.668 RESID 24 (R): H 8.540 8.540 8.192 0.348 RESID 25 (E): N 118.383 118.383 118.778 -0.395 RESID 25 (E): HA 4.044 4.044 4.037 0.007 RESID 25 (E): CA 58.680 58.680 58.753 -0.073 RESID 25 (E): CB 29.850 29.850 29.644 0.206 RESID 25 (E): H 7.287 7.287 8.174 -0.887 RESID 26 (Q): N 117.165 117.165 117.114 0.051 RESID 26 (Q): HA 3.948 3.948 4.087 -0.139 RESID 26 (Q): C 176.221 176.221 176.847 -0.626 RESID 26 (Q): CA 57.638 57.638 57.248 0.390 RESID 26 (Q): CB 30.320 30.320 29.648 0.672 RESID 26 (Q): H 7.423 7.423 7.653 -0.230 RESID 27 (H): N 117.140 117.140 118.431 -1.291 RESID 27 (H): HA 4.866 4.866 5.016 -0.150 RESID 27 (H): CA 53.305 53.305 52.641 0.664 RESID 27 (H): CB 30.917 30.917 29.676 1.241 RESID 27 (H): H 8.254 8.254 8.178 0.076 RESID 28 (P): HA 4.609 4.609 4.380 0.229 RESID 28 (P): CA 64.881 64.881 65.135 -0.254 RESID 28 (P): CB 32.554 32.554 32.229 0.325 RESID 29 (T): N 107.339 107.339 106.447 0.892 RESID 29 (T): HA 4.644 4.644 4.228 0.416 RESID 29 (T): C 172.933 172.933 174.313 -1.380 RESID 29 (T): CA 60.600 60.600 62.643 -2.043 RESID 29 (T): CB 68.520 68.520 68.576 -0.056 RESID 29 (T): H 7.764 7.764 8.436 -0.672 RESID 30 (K): N 118.273 118.273 121.870 -3.597 RESID 30 (K): HA 4.926 4.926 4.646 0.280 RESID 30 (K): C 175.010 175.010 175.114 -0.104 RESID 30 (K): CA 53.740 53.740 55.778 -2.038 RESID 30 (K): CB 36.445 36.445 33.797 2.648 RESID 30 (K): H 7.478 7.478 7.416 0.062 RESID 31 (I): N 123.498 123.498 123.459 0.039 RESID 31 (I): HA 4.139 4.139 4.222 -0.083 RESID 31 (I): CA 54.669 54.669 56.024 -1.355 RESID 31 (I): CB 38.427 38.427 38.081 0.346 RESID 31 (I): H 9.235 9.235 8.801 0.434 RESID 32 (P): HA 5.212 5.212 4.571 0.641 RESID 32 (P): C 174.832 174.832 175.378 -0.546 RESID 32 (P): CA 61.678 61.678 62.255 -0.577 RESID 32 (P): CB 30.993 30.993 31.462 -0.469 RESID 33 (V): N 124.964 124.964 124.169 0.795 RESID 33 (V): HA 5.234 5.234 5.047 0.187 RESID 33 (V): CA 59.611 59.611 60.466 -0.855 RESID 33 (V): CB 35.711 35.711 35.898 -0.187 RESID 33 (V): H 9.289 9.289 8.796 0.493 RESID 34 (I): N 127.908 127.908 125.928 1.980 RESID 34 (I): HA 4.742 4.742 4.438 0.304 RESID 34 (I): CA 56.330 56.330 58.549 -2.219 RESID 34 (I): CB 36.629 36.629 38.215 -1.586 RESID 34 (I): H 8.594 8.594 8.873 -0.279 RESID 35 (I): N 125.405 125.405 126.004 -0.599 RESID 35 (I): HA 4.879 4.879 4.994 -0.115 RESID 35 (I): C 176.126 176.126 173.867 2.259 RESID 35 (I): CA 60.923 60.923 58.948 1.975 RESID 35 (I): CB 38.968 38.968 41.283 -2.315 RESID 35 (I): H 8.545 8.545 8.575 -0.030 RESID 36 (E): N 124.153 124.153 127.880 -3.727 RESID 36 (E): HA 4.789 4.789 4.805 -0.016 RESID 36 (E): C 173.645 173.645 174.721 -1.076 RESID 36 (E): CA 54.282 54.282 54.150 0.132 RESID 36 (E): CB 35.401 35.401 34.346 1.055 RESID 36 (E): H 8.363 8.363 8.264 0.099 RESID 37 (R): N 123.957 123.957 127.223 -3.266 RESID 37 (R): HA 2.804 2.804 3.280 -0.476 RESID 37 (R): C 176.456 176.456 175.942 0.514 RESID 37 (R): CA 56.120 56.120 56.616 -0.496 RESID 37 (R): CB 31.500 31.500 30.500 1.000 RESID 37 (R): H 8.853 8.853 8.709 0.144 RESID 38 (Y): N 129.636 129.636 128.658 0.978 RESID 38 (Y): HA 4.311 4.311 4.125 0.186 RESID 38 (Y): CA 57.907 57.907 58.406 -0.499 RESID 38 (Y): CB 39.567 39.567 39.161 0.406 RESID 38 (Y): H 8.663 8.663 8.401 0.262 RESID 39 (K): N 130.772 130.772 127.915 2.857 RESID 39 (K): HA 3.848 3.848 3.775 0.073 RESID 39 (K): CA 58.986 58.986 58.413 0.574 RESID 39 (K): CB 31.777 31.777 32.100 -0.323 RESID 39 (K): H 8.389 8.389 8.298 0.091 RESID 40 (G): N 106.013 106.013 103.131 2.882 RESID 40 (G): C 173.407 173.407 174.615 -1.208 RESID 40 (G): CA 44.796 44.796 44.557 0.239 RESID 40 (G): H 5.643 5.643 6.325 -0.682 RESID 41 (E): N 123.519 123.519 119.816 3.703 RESID 41 (E): HA 4.265 4.265 4.519 -0.254 RESID 41 (E): C 176.231 176.231 175.899 0.332 RESID 41 (E): CA 56.365 56.365 55.879 0.486 RESID 41 (E): CB 31.077 31.077 30.065 1.012 RESID 41 (E): H 7.464 7.464 6.992 0.472 RESID 42 (K): N 124.405 124.405 125.031 -0.626 RESID 42 (K): HA 4.669 4.669 4.201 0.468 RESID 42 (K): C 177.170 177.170 176.680 0.490 RESID 42 (K): CA 55.750 55.750 56.567 -0.817 RESID 42 (K): CB 34.929 34.929 30.965 3.964 RESID 42 (K): H 8.895 8.895 8.415 0.480 RESID 43 (Q): N 119.903 119.903 117.600 2.303 RESID 43 (Q): HA 4.541 4.541 4.152 0.389 RESID 43 (Q): C 177.260 177.260 176.980 0.280 RESID 43 (Q): CA 57.566 57.566 56.858 0.708 RESID 43 (Q): CB 30.620 30.620 29.360 1.260 RESID 43 (Q): H 8.459 8.459 7.816 0.643 RESID 44 (L): N 121.272 121.272 120.966 0.306 RESID 44 (L): HA 4.726 4.726 4.614 0.112 RESID 44 (L): CA 53.165 53.165 53.325 -0.160 RESID 44 (L): CB 43.444 43.444 41.447 1.997 RESID 44 (L): H 9.002 9.002 8.219 0.783 RESID 45 (P): HA 4.722 4.722 4.563 0.159 RESID 45 (P): CA 62.169 62.169 63.411 -1.242 RESID 45 (P): CB 32.722 32.722 32.738 -0.016 RESID 46 (V): N 118.403 118.403 120.051 -1.648 RESID 46 (V): HA 4.009 4.009 4.427 -0.418 RESID 46 (V): C 173.416 173.416 176.908 -3.492 RESID 46 (V): CA 62.413 62.413 62.925 -0.512 RESID 46 (V): CB 33.087 33.087 32.858 0.230 RESID 46 (V): H 8.349 8.349 8.450 -0.101 RESID 47 (L): N 128.653 128.653 118.664 9.989 RESID 47 (L): HA 4.452 4.452 3.808 0.644 RESID 47 (L): CA 54.758 54.758 57.522 -2.764 RESID 47 (L): CB 44.076 44.076 39.931 4.145 RESID 47 (L): H 8.064 8.064 8.038 0.026 RESID 48 (D): N 121.042 121.042 118.996 2.046 RESID 48 (D): HA 4.347 4.347 4.965 -0.618 RESID 48 (D): CA 55.600 55.600 53.768 1.832 RESID 48 (D): CB 40.407 40.407 40.959 -0.552 RESID 48 (D): H 8.649 8.649 8.403 0.246 RESID 49 (K): N 118.877 118.877 121.122 -2.245 RESID 49 (K): HA 4.541 4.541 4.369 0.172 RESID 49 (K): C 179.744 179.744 176.862 2.882 RESID 49 (K): CA 54.099 54.099 56.604 -2.505 RESID 49 (K): CB 35.378 35.378 31.073 4.305 RESID 49 (K): H 7.287 7.287 8.171 -0.884 RESID 50 (T): N 114.691 114.691 113.724 0.967 RESID 50 (T): HA 4.628 4.628 4.806 -0.178 RESID 50 (T): CA 63.920 63.920 61.843 2.077 RESID 50 (T): CB 71.365 71.365 71.684 -0.319 RESID 50 (T): H 8.064 8.064 8.116 -0.052 RESID 51 (K): N 120.273 120.273 121.498 -1.225 RESID 51 (K): HA 4.570 4.570 4.981 -0.411 RESID 51 (K): CA 54.997 54.997 55.749 -0.752 RESID 51 (K): CB 32.700 32.700 36.555 -3.855 RESID 51 (K): H 7.192 7.192 7.764 -0.572 RESID 52 (F): N 121.816 121.816 118.540 3.276 RESID 52 (F): HA 5.503 5.503 5.008 0.495 RESID 52 (F): CA 56.104 56.104 56.385 -0.281 RESID 52 (F): CB 43.188 43.188 41.320 1.868 RESID 52 (F): H 9.466 9.466 8.936 0.530 RESID 53 (L): N 120.846 120.846 125.420 -4.574 RESID 53 (L): HA 5.135 5.135 4.871 0.264 RESID 53 (L): C 175.042 175.042 176.507 -1.465 RESID 53 (L): CA 52.916 52.916 53.939 -1.023 RESID 53 (L): CB 45.242 45.242 41.075 4.167 RESID 53 (L): H 8.608 8.608 8.734 -0.126 RESID 54 (V): N 123.773 123.773 123.749 0.024 RESID 54 (V): HA 4.755 4.755 4.324 0.431 RESID 54 (V): CA 58.622 58.622 59.709 -1.087 RESID 54 (V): CB 35.150 35.150 31.995 3.155 RESID 54 (V): H 8.801 8.801 8.611 0.190 RESID 55 (P): HA 4.435 4.435 4.506 -0.071 RESID 55 (P): C 176.427 176.427 177.905 -1.478 RESID 55 (P): CA 64.298 64.298 63.100 1.198 RESID 55 (P): CB 32.822 32.822 31.942 0.880 RESID 56 (D): N 121.214 121.214 124.673 -3.459 RESID 56 (D): HA 3.880 3.880 4.251 -0.371 RESID 56 (D): CA 56.742 56.742 57.386 -0.644 RESID 56 (D): CB 40.481 40.481 40.266 0.215 RESID 56 (D): H 8.336 8.336 8.829 -0.493 RESID 57 (H): N 114.277 114.277 117.142 -2.865 RESID 57 (H): HA 4.772 4.772 4.450 0.322 RESID 57 (H): C 174.806 174.806 175.917 -1.111 RESID 57 (H): CA 55.688 55.688 57.646 -1.958 RESID 57 (H): CB 30.450 30.450 29.623 0.827 RESID 57 (H): H 7.464 7.464 8.316 -0.852 RESID 58 (V): N 123.531 123.531 120.971 2.560 RESID 58 (V): HA 3.909 3.909 3.939 -0.030 RESID 58 (V): C 177.148 177.148 175.345 1.803 RESID 58 (V): CA 62.900 62.900 63.391 -0.491 RESID 58 (V): CB 32.320 32.320 31.789 0.531 RESID 58 (V): H 7.261 7.261 7.927 -0.666 RESID 59 (N): N 124.147 124.147 125.344 -1.197 RESID 59 (N): HA 5.174 5.174 5.044 0.130 RESID 59 (N): C 175.176 175.176 176.189 -1.013 RESID 59 (N): CA 51.374 51.374 52.783 -1.409 RESID 59 (N): CB 40.038 40.038 40.089 -0.051 RESID 59 (N): H 8.819 8.819 9.136 -0.317 RESID 60 (M): N 117.583 117.583 122.274 -4.691 RESID 60 (M): HA 4.425 4.425 4.168 0.257 RESID 60 (M): CA 57.271 57.271 58.493 -1.222 RESID 60 (M): CB 30.063 30.063 32.626 -2.563 RESID 60 (M): H 8.023 8.023 8.955 -0.932 RESID 61 (S): N 115.027 115.027 114.062 0.965 RESID 61 (S): HA 4.138 4.138 4.065 0.073 RESID 61 (S): C 178.809 178.809 176.195 2.614 RESID 61 (S): CA 61.553 61.553 61.958 -0.405 RESID 61 (S): CB 62.581 62.581 62.273 0.308 RESID 61 (S): H 8.350 8.350 8.646 -0.296 RESID 62 (E): N 123.657 123.657 121.852 1.805 RESID 62 (E): HA 3.979 3.979 4.096 -0.117 RESID 62 (E): C 176.456 176.456 178.842 -2.386 RESID 62 (E): CA 58.726 58.726 58.546 0.180 RESID 62 (E): CB 29.700 29.700 29.034 0.666 RESID 62 (E): H 7.994 7.994 8.390 -0.396 RESID 63 (L): N 121.225 121.225 121.837 -0.612 RESID 63 (L): HA 3.949 3.949 3.902 0.047 RESID 63 (L): C 178.113 178.113 178.559 -0.446 RESID 63 (L): CA 57.860 57.860 57.893 -0.033 RESID 63 (L): CB 41.526 41.526 41.782 -0.257 RESID 63 (L): H 8.223 8.223 8.061 0.162 RESID 64 (I): N 119.273 119.273 119.208 0.065 RESID 64 (I): HA 3.375 3.375 3.519 -0.144 RESID 64 (I): CA 66.723 66.723 65.813 0.910 RESID 64 (I): CB 38.161 38.161 37.622 0.539 RESID 64 (I): H 8.301 8.301 8.047 0.254 RESID 65 (K): N 119.143 119.143 119.919 -0.776 RESID 65 (K): HA 3.703 3.703 3.956 -0.253 RESID 65 (K): C 173.869 173.869 179.128 -5.259 RESID 65 (K): CA 60.451 60.451 59.769 0.682 RESID 65 (K): CB 32.300 32.300 32.316 -0.016 RESID 65 (K): H 7.300 7.300 8.026 -0.726 RESID 66 (I): N 120.527 120.527 121.376 -0.849 RESID 66 (I): HA 3.541 3.541 3.751 -0.210 RESID 66 (I): C 176.459 176.459 177.411 -0.952 RESID 66 (I): CA 65.290 65.290 64.292 0.998 RESID 66 (I): CB 38.254 38.254 37.825 0.429 RESID 66 (I): H 8.048 8.048 8.119 -0.071 RESID 67 (I): N 121.527 121.527 120.577 0.950 RESID 67 (I): HA 3.336 3.336 3.655 -0.319 RESID 67 (I): C 178.102 178.102 178.126 -0.024 RESID 67 (I): CA 63.952 63.952 63.881 0.071 RESID 67 (I): CB 35.891 35.891 36.440 -0.549 RESID 67 (I): H 8.308 8.308 7.641 0.667 RESID 68 (R): N 119.384 119.384 120.453 -1.069 RESID 68 (R): HA 2.970 2.970 3.495 -0.525 RESID 68 (R): C 172.723 172.723 177.705 -4.982 RESID 68 (R): CA 60.704 60.704 59.542 1.162 RESID 68 (R): CB 30.320 30.320 30.292 0.028 RESID 68 (R): H 8.336 8.336 8.489 -0.153 RESID 69 (R): N 117.648 117.648 117.041 0.607 RESID 69 (R): HA 4.138 4.138 4.087 0.051 RESID 69 (R): C 172.480 172.480 178.649 -6.169 RESID 69 (R): CA 58.645 58.645 57.879 0.766 RESID 69 (R): CB 29.779 29.779 29.921 -0.142 RESID 69 (R): H 7.432 7.432 7.917 -0.485 RESID 70 (R): N 124.006 124.006 118.027 5.979 RESID 70 (R): HA 4.074 4.074 4.124 -0.050 RESID 70 (R): C 178.799 178.799 177.560 1.239 RESID 70 (R): CA 58.385 58.385 57.583 0.802 RESID 70 (R): CB 30.043 30.043 30.333 -0.290 RESID 70 (R): H 8.212 8.212 7.900 0.312 RESID 71 (L): N 117.764 117.764 120.493 -2.729 RESID 71 (L): HA 4.085 4.085 4.140 -0.055 RESID 71 (L): CA 55.063 55.063 54.353 0.710 RESID 71 (L): CB 43.100 43.100 42.023 1.077 RESID 71 (L): H 7.750 7.750 7.832 -0.082 RESID 72 (Q): N 115.522 115.522 121.739 -6.217 RESID 72 (Q): HA 3.839 3.839 4.121 -0.282 RESID 72 (Q): C 175.744 175.744 175.242 0.502 RESID 72 (Q): CA 56.409 56.409 56.444 -0.035 RESID 72 (Q): CB 25.959 25.959 27.751 -1.792 RESID 72 (Q): H 7.751 7.751 8.382 -0.631 RESID 73 (L): N 115.900 115.900 124.475 -8.575 RESID 73 (L): HA 4.254 4.254 4.619 -0.365 RESID 73 (L): C 178.568 178.568 175.137 3.431 RESID 73 (L): CA 54.468 54.468 53.942 0.526 RESID 73 (L): CB 42.050 42.050 44.681 -2.631 RESID 73 (L): H 7.573 7.573 7.868 -0.295 RESID 74 (N): N 122.154 122.154 117.972 4.182 RESID 74 (N): HA 4.684 4.684 4.858 -0.174 RESID 74 (N): C 174.122 174.122 175.831 -1.709 RESID 74 (N): CA 52.724 52.724 52.496 0.228 RESID 74 (N): CB 39.579 39.579 40.361 -0.782 RESID 74 (N): H 8.949 8.949 8.169 0.780 RESID 75 (A): N 124.274 124.274 123.657 0.617 RESID 75 (A): HA 3.972 3.972 4.112 -0.140 RESID 75 (A): C 178.113 178.113 178.159 -0.046 RESID 75 (A): CA 54.900 54.900 54.623 0.277 RESID 75 (A): CB 18.708 18.708 18.896 -0.188 RESID 75 (A): H 8.690 8.690 8.538 0.152 RESID 76 (N): N 112.911 112.911 114.835 -1.924 RESID 76 (N): HA 4.589 4.589 4.643 -0.054 RESID 76 (N): C 175.515 175.515 175.408 0.107 RESID 76 (N): CA 53.276 53.276 53.957 -0.681 RESID 76 (N): CB 38.343 38.343 38.633 -0.290 RESID 76 (N): H 8.340 8.340 8.088 0.252 RESID 77 (Q): N 121.144 121.144 120.213 0.931 RESID 77 (Q): HA 4.287 4.287 4.415 -0.128 RESID 77 (Q): C 175.053 175.053 175.197 -0.144 RESID 77 (Q): CA 55.856 55.856 55.260 0.596 RESID 77 (Q): CB 30.320 30.320 29.944 0.376 RESID 77 (Q): H 7.546 7.546 7.531 0.015 RESID 78 (A): N 131.146 131.146 129.048 2.098 RESID 78 (A): HA 4.179 4.179 4.399 -0.220 RESID 78 (A): C 176.453 176.453 176.156 0.297 RESID 78 (A): CA 52.852 52.852 52.045 0.807 RESID 78 (A): CB 20.074 20.074 19.387 0.687 RESID 78 (A): H 8.730 8.730 8.478 0.252 RESID 79 (F): N 119.860 119.860 126.046 -6.186 RESID 79 (F): HA 4.453 4.453 5.356 -0.903 RESID 79 (F): C 171.834 171.834 172.613 -0.779 RESID 79 (F): CA 59.115 59.115 57.374 1.740 RESID 79 (F): CB 42.246 42.246 42.332 -0.086 RESID 79 (F): H 7.601 7.601 8.352 -0.751 RESID 80 (F): N 126.800 126.800 124.623 2.177 RESID 80 (F): HA 4.396 4.396 4.522 -0.126 RESID 80 (F): C 173.169 173.169 172.872 0.297 RESID 80 (F): CA 56.859 56.859 56.495 0.365 RESID 80 (F): CB 41.946 41.946 43.272 -1.326 RESID 80 (F): H 8.504 8.504 8.812 -0.308 RESID 81 (L): N 122.590 122.590 125.619 -3.029 RESID 81 (L): HA 4.902 4.902 4.643 0.259 RESID 81 (L): CA 53.108 53.108 54.314 -1.206 RESID 81 (L): CB 45.781 45.781 42.734 3.047 RESID 81 (L): H 8.159 8.159 8.436 -0.277 RESID 82 (L): N 126.414 126.414 126.867 -0.453 RESID 82 (L): HA 4.807 4.807 4.988 -0.181 RESID 82 (L): C 174.204 174.204 175.795 -1.591 RESID 82 (L): CA 54.200 54.200 53.181 1.018 RESID 82 (L): CB 43.650 43.650 44.576 -0.926 RESID 82 (L): H 9.347 9.347 9.277 0.070 RESID 83 (V): N 123.910 123.910 119.092 4.818 RESID 83 (V): HA 4.466 4.466 4.913 -0.447 RESID 83 (V): C 175.891 175.891 176.448 -0.557 RESID 83 (V): CA 61.339 61.339 59.683 1.656 RESID 83 (V): CB 34.013 34.013 33.227 0.786 RESID 83 (V): H 8.676 8.676 9.054 -0.378 RESID 84 (N): N 127.149 127.149 127.521 -0.372 RESID 84 (N): HA 4.384 4.384 4.496 -0.112 RESID 84 (N): CA 54.494 54.494 54.387 0.107 RESID 84 (N): CB 37.933 37.933 37.755 0.178 RESID 84 (N): H 9.630 9.630 9.408 0.222 RESID 85 (G): N 101.905 101.905 102.690 -0.785 RESID 85 (G): C 175.112 175.112 173.058 2.054 RESID 85 (G): CA 45.624 45.624 45.486 0.138 RESID 85 (G): H 8.670 8.670 8.685 -0.015 RESID 86 (H): N 117.905 117.905 119.425 -1.520 RESID 86 (H): HA 5.039 5.039 4.877 0.162 RESID 86 (H): CA 53.890 53.890 54.068 -0.178 RESID 86 (H): CB 30.888 30.888 32.857 -1.969 RESID 86 (H): H 7.927 7.927 7.959 -0.032 RESID 87 (S): N 118.646 118.646 118.519 0.127 RESID 87 (S): HA 4.397 4.397 4.217 0.180 RESID 87 (S): C 175.275 175.275 174.201 1.074 RESID 87 (S): CA 58.414 58.414 58.568 -0.154 RESID 87 (S): CB 63.772 63.772 63.559 0.214 RESID 87 (S): H 8.927 8.927 7.994 0.933 RESID 88 (M): N 126.013 126.013 123.270 2.743 RESID 88 (M): HA 4.851 4.851 4.772 0.079 RESID 88 (M): C 178.796 178.796 176.907 1.889 RESID 88 (M): CA 54.727 54.727 53.867 0.860 RESID 88 (M): CB 33.309 33.309 32.630 0.679 RESID 88 (M): H 9.088 9.088 8.616 0.472 RESID 89 (V): N 121.153 121.153 122.616 -1.463 RESID 89 (V): HA 4.057 4.057 3.762 0.295 RESID 89 (V): C 176.695 176.695 177.558 -0.863 RESID 89 (V): CA 63.592 63.592 65.869 -2.277 RESID 89 (V): CB 32.422 32.422 31.133 1.289 RESID 89 (V): H 8.144 8.144 7.857 0.287 RESID 90 (S): N 116.778 116.778 112.576 4.202 RESID 90 (S): HA 4.561 4.561 4.429 0.132 RESID 90 (S): C 173.898 173.898 174.845 -0.947 RESID 90 (S): CA 57.895 57.895 58.831 -0.936 RESID 90 (S): CB 63.133 63.133 63.573 -0.440 RESID 90 (S): H 8.322 8.322 8.333 -0.011 RESID 91 (V): N 120.735 120.735 121.685 -0.950 RESID 91 (V): HA 4.286 4.286 4.284 0.002 RESID 91 (V): CA 62.846 62.846 61.119 1.727 RESID 91 (V): CB 32.069 32.069 34.609 -2.540 RESID 91 (V): H 8.036 8.036 7.505 0.531 RESID 92 (S): N 118.146 118.146 119.928 -1.782 RESID 92 (S): HA 4.549 4.549 4.555 -0.006 RESID 92 (S): CA 57.813 57.813 57.814 -0.001 RESID 92 (S): CB 63.488 63.488 63.592 -0.104 RESID 92 (S): H 8.470 8.470 8.429 0.041 RESID 93 (T): N 119.747 119.747 118.732 1.015 RESID 93 (T): HA 4.467 4.467 4.456 0.011 RESID 93 (T): CA 61.005 61.005 62.941 -1.937 RESID 93 (T): CB 70.592 70.592 68.946 1.646 RESID 93 (T): H 7.382 7.382 7.797 -0.415 RESID 94 (P): HA 4.424 4.424 4.439 -0.015 RESID 94 (P): CA 63.060 63.060 63.343 -0.283 RESID 94 (P): CB 32.798 32.798 32.090 0.708 RESID 95 (I): N 124.894 124.894 125.344 -0.450 RESID 95 (I): HA 3.984 3.984 3.879 0.105 RESID 95 (I): CA 63.963 63.963 62.355 1.608 RESID 95 (I): CB 38.200 38.200 38.204 -0.004 RESID 95 (I): H 9.358 9.358 8.564 0.794 RESID 96 (S): N 117.523 117.523 115.558 1.965 RESID 96 (S): HA 4.004 4.004 4.087 -0.083 RESID 96 (S): CA 61.700 61.700 62.044 -0.344 RESID 96 (S): CB 61.400 61.400 62.843 -1.443 RESID 96 (S): H 8.202 8.202 8.077 0.125 RESID 97 (E): N 123.657 123.657 122.406 1.251 RESID 97 (E): HA 4.282 4.282 4.200 0.082 RESID 97 (E): CA 58.700 58.700 59.081 -0.381 RESID 97 (E): CB 29.800 29.800 29.212 0.588 RESID 97 (E): H 7.301 7.301 7.750 -0.449 RESID 98 (V): N 121.907 121.907 121.253 0.654 RESID 98 (V): HA 3.797 3.797 3.828 -0.031 RESID 98 (V): CA 65.949 65.949 66.689 -0.740 RESID 98 (V): CB 32.186 32.186 31.452 0.734 RESID 98 (V): H 7.410 7.410 7.836 -0.426 RESID 99 (Y): N 119.526 119.526 121.951 -2.425 RESID 99 (Y): HA 4.016 4.016 4.012 0.004 RESID 99 (Y): C 175.741 175.741 177.320 -1.579 RESID 99 (Y): CA 62.229 62.229 62.261 -0.032 RESID 99 (Y): CB 38.967 38.967 38.670 0.297 RESID 99 (Y): H 9.071 9.071 8.341 0.730 RESID 100 (E): N 114.405 114.405 116.235 -1.830 RESID 100 (E): HA 3.850 3.850 3.838 0.012 RESID 100 (E): C 178.094 178.094 178.102 -0.008 RESID 100 (E): CA 58.920 58.920 58.736 0.184 RESID 100 (E): CB 29.481 29.481 29.624 -0.143 RESID 100 (E): H 7.342 7.342 8.427 -1.085 RESID 101 (S): N 109.656 109.656 112.552 -2.896 RESID 101 (S): HA 4.529 4.529 4.390 0.139 RESID 101 (S): C 176.681 176.681 175.485 1.196 RESID 101 (S): CA 60.313 60.313 60.329 -0.016 RESID 101 (S): CB 64.703 64.703 64.249 0.454 RESID 101 (S): H 7.410 7.410 7.754 -0.344 RESID 102 (E): N 117.283 117.283 119.933 -2.650 RESID 102 (E): HA 4.721 4.721 4.612 0.109 RESID 102 (E): CA 55.592 55.592 55.341 0.251 RESID 102 (E): CB 30.564 30.564 30.700 -0.136 RESID 102 (E): H 8.500 8.500 7.709 0.791 RESID 103 (K): N 118.772 118.772 121.667 -2.895 RESID 103 (K): HA 4.179 4.179 4.158 0.021 RESID 103 (K): C 175.032 175.032 175.954 -0.922 RESID 103 (K): CA 57.154 57.154 57.086 0.068 RESID 103 (K): CB 32.238 32.238 32.691 -0.453 RESID 103 (K): H 7.777 7.777 7.654 0.123 RESID 104 (D): N 124.024 124.024 126.739 -2.715 RESID 104 (D): HA 5.032 5.032 4.831 0.201 RESID 104 (D): C 177.548 177.548 177.530 0.018 RESID 104 (D): CA 53.882 53.882 52.473 1.409 RESID 104 (D): CB 43.420 43.420 42.856 0.564 RESID 104 (D): H 9.030 9.030 8.821 0.209 RESID 105 (E): N 125.669 125.669 119.377 6.292 RESID 105 (E): HA 4.179 4.179 4.238 -0.059 RESID 105 (E): CA 59.526 59.526 58.870 0.656 RESID 105 (E): CB 30.036 30.036 29.488 0.548 RESID 105 (E): H 8.894 8.894 9.047 -0.153 RESID 106 (D): N 119.257 119.257 114.453 4.804 RESID 106 (D): HA 4.180 4.180 4.598 -0.418 RESID 106 (D): C 176.018 176.018 177.220 -1.202 RESID 106 (D): CA 54.750 54.750 53.785 0.965 RESID 106 (D): CB 40.250 40.250 40.581 -0.331 RESID 106 (D): H 9.838 9.838 8.285 1.553 RESID 107 (G): N 106.307 106.307 106.946 -0.639 RESID 107 (G): CA 45.125 45.125 45.517 -0.392 RESID 107 (G): H 7.945 7.945 8.170 -0.225 RESID 108 (F): N 124.389 124.389 119.686 4.703 RESID 108 (F): HA 4.670 4.670 5.339 -0.669 RESID 108 (F): C 179.501 179.501 174.933 4.568 RESID 108 (F): CA 60.288 60.288 57.647 2.641 RESID 108 (F): CB 40.506 40.506 41.330 -0.824 RESID 108 (F): H 9.739 9.739 8.836 0.903 RESID 109 (L): N 120.814 120.814 122.158 -1.344 RESID 109 (L): HA 5.038 5.038 4.696 0.342 RESID 109 (L): CA 53.479 53.479 53.950 -0.471 RESID 109 (L): CB 45.197 45.197 43.999 1.198 RESID 109 (L): H 7.968 7.968 9.019 -1.051 RESID 110 (Y): N 127.403 127.403 126.243 1.160 RESID 110 (Y): HA 4.907 4.907 4.711 0.196 RESID 110 (Y): CA 59.259 59.259 58.248 1.010 RESID 110 (Y): CB 39.469 39.469 39.500 -0.031 RESID 110 (Y): H 9.349 9.349 8.158 1.191 RESID 111 (M): N 120.344 120.344 122.685 -2.341 RESID 111 (M): HA 5.543 5.543 5.612 -0.069 RESID 111 (M): CA 54.341 54.341 54.400 -0.059 RESID 111 (M): CB 36.894 36.894 36.685 0.209 RESID 111 (M): H 9.575 9.575 9.027 0.548 RESID 112 (V): N 121.026 121.026 116.835 4.191 RESID 112 (V): HA 5.938 5.938 5.488 0.450 RESID 112 (V): C 176.696 176.696 173.770 2.926 RESID 112 (V): CA 59.068 59.068 59.143 -0.075 RESID 112 (V): CB 36.180 36.180 35.872 0.308 RESID 112 (V): H 8.730 8.730 9.092 -0.362 RESID 113 (Y): N 119.995 119.995 117.557 2.438 RESID 113 (Y): HA 6.143 6.143 5.742 0.401 RESID 113 (Y): C 173.533 173.533 173.249 0.284 RESID 113 (Y): CA 54.165 54.165 55.373 -1.208 RESID 113 (Y): CB 43.667 43.667 41.887 1.780 RESID 113 (Y): H 8.172 8.172 8.581 -0.409 RESID 114 (A): N 120.454 120.454 123.698 -3.244 RESID 114 (A): HA 4.750 4.750 5.040 -0.290 RESID 114 (A): C 176.007 176.007 176.416 -0.409 RESID 114 (A): CA 51.356 51.356 50.999 0.357 RESID 114 (A): CB 24.623 24.623 22.373 2.249 RESID 114 (A): H 8.499 8.499 8.665 -0.166 RESID 115 (S): N 115.279 115.279 113.302 1.977 RESID 115 (S): HA 4.505 4.505 4.707 -0.202 RESID 115 (S): C 172.860 172.860 174.153 -1.293 RESID 115 (S): CA 58.837 58.837 59.134 -0.297 RESID 115 (S): CB 63.798 63.798 62.778 1.020 RESID 115 (S): H 9.823 9.823 9.088 0.735 RESID 116 (Q): N 117.398 117.398 117.947 -0.549 RESID 116 (Q): HA 4.453 4.453 4.401 0.052 RESID 116 (Q): C 173.181 173.181 174.038 -0.857 RESID 116 (Q): CA 54.024 54.024 54.438 -0.414 RESID 116 (Q): CB 32.179 32.179 30.958 1.221 RESID 116 (Q): H 7.165 7.165 7.257 -0.092 RESID 117 (E): N 118.885 118.885 118.866 0.019 RESID 117 (E): HA 3.224 3.224 3.010 0.214 RESID 117 (E): C 175.451 175.451 175.198 0.253 RESID 117 (E): CA 56.917 56.917 57.652 -0.735 RESID 117 (E): CB 30.206 30.206 29.429 0.777 RESID 117 (E): H 7.873 7.873 8.389 -0.516 RESID 118 (T): N 110.883 110.883 108.761 2.122 RESID 118 (T): HA 4.074 4.074 4.139 -0.065 RESID 118 (T): C 173.234 173.234 173.660 -0.426 RESID 118 (T): CA 60.300 60.300 60.494 -0.194 RESID 118 (T): CB 70.118 70.118 70.090 0.028 RESID 118 (T): H 6.988 6.988 7.137 -0.149 RESID 119 (F): N 122.773 122.773 123.006 -0.233 RESID 119 (F): HA 4.397 4.397 4.726 -0.329 RESID 119 (F): C 175.045 175.045 176.470 -1.425 RESID 119 (F): CA 56.810 56.810 57.085 -0.275 RESID 119 (F): CB 39.349 39.349 38.294 1.056 RESID 119 (F): H 8.122 8.122 7.522 0.600 N HA C CA CB H RESID 3 (S): 2.755 -0.185 -0.895 -0.422 0.836 0.470 RESID 4 (E): -1.352 0.414 1.123 -2.175 1.111 -0.270 RESID 5 (K): 4.470 0.007 2.362 1.055 -0.195 0.428 RESID 6 (T): 2.464 0.117 -0.680 0.307 -0.121 0.297 RESID 7 (F): 9.334 -0.622 ----- 5.399 1.711 2.313 RESID 8 (K): -7.369 -0.581 ----- 2.264 1.897 1.141 RESID 9 (Q): -3.104 0.054 -4.324 -0.829 1.012 -0.616 RESID 10 (R): 0.987 -0.262 ----- 1.009 -1.060 -0.195 RESID 11 (R): 0.645 -0.267 ----- -1.167 0.660 -1.258 RESID 12 (T): 4.561 -0.338 -0.278 1.835 -1.374 0.871 RESID 13 (F): 0.489 -0.026 -0.240 -0.189 0.409 0.318 RESID 14 (E): -0.272 -0.078 ----- 0.896 0.772 -0.242 RESID 15 (Q): -0.539 -0.078 -3.421 0.201 0.607 0.022 RESID 16 (R): 2.815 0.184 ----- 2.083 0.673 0.219 RESID 17 (V): -1.626 0.212 -3.786 -0.789 0.482 -0.017 RESID 18 (E): 0.365 0.257 -2.449 -0.690 0.303 -0.240 RESID 19 (D): 0.839 0.055 -1.539 -0.335 1.300 -0.266 RESID 20 (V): -1.073 -0.272 -3.871 0.369 -0.153 -0.361 RESID 21 (R): -0.556 -0.199 ----- -0.114 -0.144 0.148 RESID 22 (L): 0.098 -0.226 -1.450 0.065 0.686 -0.380 RESID 23 (I): 1.557 0.401 -2.059 -2.583 1.893 -0.197 RESID 24 (R): 2.972 -0.051 ----- -0.175 -0.668 0.348 RESID 25 (E): -0.395 0.007 ----- -0.073 0.206 -0.887 RESID 26 (Q): 0.051 -0.139 -0.626 0.390 0.672 -0.230 RESID 27 (H): -1.291 -0.150 ----- 0.664 1.241 0.076 RESID 28 (P): ----- 0.229 ----- -0.254 0.325 ----- RESID 29 (T): 0.892 0.416 -1.380 -2.043 -0.056 -0.672 RESID 30 (K): -3.597 0.280 -0.104 -2.038 2.648 0.062 RESID 31 (I): 0.039 -0.083 ----- -1.355 0.346 0.434 RESID 32 (P): ----- 0.641 -0.546 -0.577 -0.469 ----- RESID 33 (V): 0.795 0.187 ----- -0.855 -0.187 0.493 RESID 34 (I): 1.980 0.304 ----- -2.219 -1.586 -0.279 RESID 35 (I): -0.599 -0.115 2.259 1.975 -2.315 -0.030 RESID 36 (E): -3.727 -0.016 -1.076 0.132 1.055 0.099 RESID 37 (R): -3.266 -0.476 0.514 -0.496 1.000 0.144 RESID 38 (Y): 0.978 0.186 ----- -0.499 0.406 0.262 RESID 39 (K): 2.857 0.073 ----- 0.574 -0.323 0.091 RESID 40 (G): 2.882 ----- -1.208 0.239 ----- -0.682 RESID 41 (E): 3.703 -0.254 0.332 0.486 1.012 0.472 RESID 42 (K): -0.626 0.468 0.490 -0.817 3.964 0.480 RESID 43 (Q): 2.303 0.389 0.280 0.708 1.260 0.643 RESID 44 (L): 0.306 0.112 ----- -0.160 1.997 0.783 RESID 45 (P): ----- 0.159 ----- -1.242 -0.016 ----- RESID 46 (V): -1.648 -0.418 -3.492 -0.512 0.230 -0.101 RESID 47 (L): 9.989 0.644 ----- -2.764 4.145 0.026 RESID 48 (D): 2.046 -0.618 ----- 1.832 -0.552 0.246 RESID 49 (K): -2.245 0.172 2.882 -2.505 4.305 -0.884 RESID 50 (T): 0.967 -0.178 ----- 2.077 -0.319 -0.052 RESID 51 (K): -1.225 -0.411 ----- -0.752 -3.855 -0.572 RESID 52 (F): 3.276 0.495 ----- -0.281 1.868 0.530 RESID 53 (L): -4.574 0.264 -1.465 -1.023 4.167 -0.126 RESID 54 (V): 0.024 0.431 ----- -1.087 3.155 0.190 RESID 55 (P): ----- -0.071 -1.478 1.198 0.880 ----- RESID 56 (D): -3.459 -0.371 ----- -0.644 0.215 -0.493 RESID 57 (H): -2.865 0.322 -1.111 -1.958 0.827 -0.852 RESID 58 (V): 2.560 -0.030 1.803 -0.491 0.531 -0.666 RESID 59 (N): -1.197 0.130 -1.013 -1.409 -0.051 -0.317 RESID 60 (M): -4.691 0.257 ----- -1.222 -2.563 -0.932 RESID 61 (S): 0.965 0.073 2.614 -0.405 0.308 -0.296 RESID 62 (E): 1.805 -0.117 -2.386 0.180 0.666 -0.396 RESID 63 (L): -0.612 0.047 -0.446 -0.033 -0.257 0.162 RESID 64 (I): 0.065 -0.144 ----- 0.910 0.539 0.254 RESID 65 (K): -0.776 -0.253 -5.259 0.682 -0.016 -0.726 RESID 66 (I): -0.849 -0.210 -0.952 0.998 0.429 -0.071 RESID 67 (I): 0.950 -0.319 -0.024 0.071 -0.549 0.667 RESID 68 (R): -1.069 -0.525 -4.982 1.162 0.028 -0.153 RESID 69 (R): 0.607 0.051 -6.169 0.766 -0.142 -0.485 RESID 70 (R): 5.979 -0.050 1.239 0.802 -0.290 0.312 RESID 71 (L): -2.729 -0.055 ----- 0.710 1.077 -0.082 RESID 72 (Q): -6.217 -0.282 0.502 -0.035 -1.792 -0.631 RESID 73 (L): -8.575 -0.365 3.431 0.526 -2.631 -0.295 RESID 74 (N): 4.182 -0.174 -1.709 0.228 -0.782 0.780 RESID 75 (A): 0.617 -0.140 -0.046 0.277 -0.188 0.152 RESID 76 (N): -1.924 -0.054 0.107 -0.681 -0.290 0.252 RESID 77 (Q): 0.931 -0.128 -0.144 0.596 0.376 0.015 RESID 78 (A): 2.098 -0.220 0.297 0.807 0.687 0.252 RESID 79 (F): -6.186 -0.903 -0.779 1.740 -0.086 -0.751 RESID 80 (F): 2.177 -0.126 0.297 0.365 -1.326 -0.308 RESID 81 (L): -3.029 0.259 ----- -1.206 3.047 -0.277 RESID 82 (L): -0.453 -0.181 -1.591 1.018 -0.926 0.070 RESID 83 (V): 4.818 -0.447 -0.557 1.656 0.786 -0.378 RESID 84 (N): -0.372 -0.112 ----- 0.107 0.178 0.222 RESID 85 (G): -0.785 ----- 2.054 0.138 ----- -0.015 RESID 86 (H): -1.520 0.162 ----- -0.178 -1.969 -0.032 RESID 87 (S): 0.127 0.180 1.074 -0.154 0.214 0.933 RESID 88 (M): 2.743 0.079 1.889 0.860 0.679 0.472 RESID 89 (V): -1.463 0.295 -0.863 -2.277 1.289 0.287 RESID 90 (S): 4.202 0.132 -0.947 -0.936 -0.440 -0.011 RESID 91 (V): -0.950 0.002 ----- 1.727 -2.540 0.531 RESID 92 (S): -1.782 -0.006 ----- -0.001 -0.104 0.041 RESID 93 (T): 1.015 0.011 ----- -1.937 1.646 -0.415 RESID 94 (P): ----- -0.015 ----- -0.283 0.708 ----- RESID 95 (I): -0.450 0.105 ----- 1.608 -0.004 0.794 RESID 96 (S): 1.965 -0.083 ----- -0.344 -1.443 0.125 RESID 97 (E): 1.251 0.082 ----- -0.381 0.588 -0.449 RESID 98 (V): 0.654 -0.031 ----- -0.740 0.734 -0.426 RESID 99 (Y): -2.425 0.004 -1.579 -0.032 0.297 0.730 RESID 100 (E): -1.830 0.012 -0.008 0.184 -0.143 -1.085 RESID 101 (S): -2.896 0.139 1.196 -0.016 0.454 -0.344 RESID 102 (E): -2.650 0.109 ----- 0.251 -0.136 0.791 RESID 103 (K): -2.895 0.021 -0.922 0.068 -0.453 0.123 RESID 104 (D): -2.715 0.201 0.018 1.409 0.564 0.209 RESID 105 (E): 6.292 -0.059 ----- 0.656 0.548 -0.153 RESID 106 (D): 4.804 -0.418 -1.202 0.965 -0.331 1.553 RESID 107 (G): -0.639 ----- ----- -0.392 ----- -0.225 RESID 108 (F): 4.703 -0.669 4.568 2.641 -0.824 0.903 RESID 109 (L): -1.344 0.342 ----- -0.471 1.198 -1.051 RESID 110 (Y): 1.160 0.196 ----- 1.010 -0.031 1.191 RESID 111 (M): -2.341 -0.069 ----- -0.059 0.209 0.548 RESID 112 (V): 4.191 0.450 2.926 -0.075 0.308 -0.362 RESID 113 (Y): 2.438 0.401 0.284 -1.208 1.780 -0.409 RESID 114 (A): -3.244 -0.290 -0.409 0.357 2.249 -0.166 RESID 115 (S): 1.977 -0.202 -1.293 -0.297 1.020 0.735 RESID 116 (Q): -0.549 0.052 -0.857 -0.414 1.221 -0.092 RESID 117 (E): 0.019 0.214 0.253 -0.735 0.777 -0.516 RESID 118 (T): 2.122 -0.065 -0.426 -0.194 0.028 -0.149 RESID 119 (F): -0.233 -0.329 -1.425 -0.275 1.056 0.600 DATA CS_STAT_INFO N RMS: 2.982 ppm Count: 112 Average Difference: -0.179 +/- 2.990 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 121 Average Difference: 0.006 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 2.026 ppm Count: 73 Average Difference: 0.531 +/- 1.968 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 118 Average Difference: -0.003 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.367 ppm Count: 115 Average Difference: -0.373 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 112 Average Difference: -0.024 +/- 0.563 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 4.487 -0.063 RESID 2 (P): C 176.917 176.917 176.431 0.486 RESID 2 (P): CA 63.418 63.418 63.314 0.104 RESID 2 (P): CB 32.160 32.160 32.533 -0.373 RESID 3 (S): N 116.273 116.273 108.762 7.511 RESID 3 (S): HA 4.389 4.389 4.580 -0.191 RESID 3 (S): C 174.762 174.762 174.295 0.467 RESID 3 (S): CA 58.472 58.472 56.817 1.655 RESID 3 (S): CB 63.913 63.913 64.086 -0.173 RESID 3 (S): H 8.366 8.366 7.592 0.774 RESID 4 (E): N 123.959 123.959 118.104 5.855 RESID 4 (E): HA 4.289 4.289 4.011 0.278 RESID 4 (E): C 176.545 176.545 175.543 1.002 RESID 4 (E): CA 56.785 56.785 58.788 -2.003 RESID 4 (E): CB 30.200 30.200 29.454 0.746 RESID 4 (E): H 8.513 8.513 8.720 -0.207 RESID 5 (K): N 122.165 122.165 118.470 3.695 RESID 5 (K): HA 4.508 4.508 4.618 -0.110 RESID 5 (K): C 177.178 177.178 175.009 2.169 RESID 5 (K): CA 56.000 56.000 55.280 0.720 RESID 5 (K): CB 34.758 34.758 35.066 -0.308 RESID 5 (K): H 8.198 8.198 8.011 0.187 RESID 6 (T): N 115.586 115.586 112.645 2.941 RESID 6 (T): HA 4.426 4.426 4.506 -0.080 RESID 6 (T): C 175.570 175.570 176.118 -0.548 RESID 6 (T): CA 61.120 61.120 60.576 0.544 RESID 6 (T): CB 69.871 69.871 70.176 -0.305 RESID 6 (T): H 8.423 8.423 8.031 0.392 RESID 7 (F): N 126.100 126.100 123.099 3.001 RESID 7 (F): HA 3.935 3.935 4.358 -0.423 RESID 7 (F): CA 63.687 63.687 58.402 5.285 RESID 7 (F): CB 39.656 39.656 38.989 0.667 RESID 7 (F): H 10.276 10.276 9.245 1.031 RESID 8 (K): N 115.026 115.026 118.350 -3.324 RESID 8 (K): HA 3.800 3.800 4.015 -0.215 RESID 8 (K): CA 59.944 59.944 58.476 1.468 RESID 8 (K): CB 33.852 33.852 31.892 1.960 RESID 8 (K): H 8.707 8.707 7.596 1.111 RESID 9 (Q): N 113.774 113.774 115.731 -1.957 RESID 9 (Q): HA 4.178 4.178 4.162 0.016 RESID 9 (Q): C 173.193 173.193 177.481 -4.288 RESID 9 (Q): CA 56.741 56.741 57.460 -0.719 RESID 9 (Q): CB 30.065 30.065 28.483 1.582 RESID 9 (Q): H 7.343 7.343 7.679 -0.336 RESID 10 (R): N 119.156 119.156 120.117 -0.961 RESID 10 (R): HA 4.248 4.248 4.276 -0.028 RESID 10 (R): CA 57.555 57.555 57.431 0.124 RESID 10 (R): CB 31.771 31.771 31.224 0.546 RESID 10 (R): H 7.912 7.912 7.701 0.211 RESID 11 (R): N 120.777 120.777 118.686 2.091 RESID 11 (R): HA 4.685 4.685 4.914 -0.229 RESID 11 (R): CA 53.161 53.161 53.341 -0.180 RESID 11 (R): CB 32.773 32.773 32.005 0.768 RESID 11 (R): H 7.341 7.341 7.719 -0.378 RESID 12 (T): N 116.696 116.696 117.131 -0.435 RESID 12 (T): HA 4.358 4.358 4.544 -0.186 RESID 12 (T): C 175.056 175.056 175.541 -0.485 RESID 12 (T): CA 61.795 61.795 60.440 1.355 RESID 12 (T): CB 71.050 71.050 70.661 0.389 RESID 12 (T): H 8.855 8.855 8.147 0.708 RESID 13 (F): N 123.894 123.894 123.403 0.491 RESID 13 (F): HA 4.043 4.043 4.059 -0.016 RESID 13 (F): C 176.234 176.234 176.765 -0.531 RESID 13 (F): CA 62.947 62.947 62.879 0.068 RESID 13 (F): CB 39.571 39.571 38.925 0.646 RESID 13 (F): H 9.221 9.221 8.799 0.422 RESID 14 (E): N 116.516 116.516 116.584 -0.068 RESID 14 (E): HA 3.812 3.812 3.679 0.133 RESID 14 (E): CA 60.699 60.699 59.267 1.432 RESID 14 (E): CB 28.943 28.943 28.676 0.267 RESID 14 (E): H 9.002 9.002 9.033 -0.031 RESID 15 (Q): N 119.291 119.291 119.607 -0.316 RESID 15 (Q): HA 4.024 4.024 4.073 -0.049 RESID 15 (Q): C 175.263 175.263 178.475 -3.212 RESID 15 (Q): CA 58.800 58.800 58.260 0.540 RESID 15 (Q): CB 29.300 29.300 28.721 0.579 RESID 15 (Q): H 7.706 7.706 7.702 0.004 RESID 16 (R): N 122.883 122.883 121.163 1.720 RESID 16 (R): HA 4.235 4.235 4.032 0.203 RESID 16 (R): CA 61.660 61.660 58.946 2.714 RESID 16 (R): CB 30.877 30.877 29.616 1.261 RESID 16 (R): H 8.567 8.567 8.424 0.143 RESID 17 (V): N 118.523 118.523 119.285 -0.762 RESID 17 (V): HA 3.865 3.865 3.666 0.199 RESID 17 (V): C 174.213 174.213 178.293 -4.080 RESID 17 (V): CA 65.550 65.550 66.736 -1.186 RESID 17 (V): CB 32.171 32.171 31.054 1.117 RESID 17 (V): H 8.430 8.430 8.286 0.144 RESID 18 (E): N 120.170 120.170 119.796 0.374 RESID 18 (E): HA 4.212 4.212 3.896 0.316 RESID 18 (E): C 175.758 175.758 178.713 -2.955 RESID 18 (E): CA 58.488 58.488 59.793 -1.305 RESID 18 (E): CB 29.360 29.360 29.253 0.107 RESID 18 (E): H 7.423 7.423 7.618 -0.195 RESID 19 (D): N 121.273 121.273 120.222 1.051 RESID 19 (D): HA 4.384 4.384 4.389 -0.005 RESID 19 (D): C 177.016 177.016 178.582 -1.566 RESID 19 (D): CA 56.900 56.900 57.281 -0.381 RESID 19 (D): CB 41.884 41.884 40.827 1.057 RESID 19 (D): H 7.955 7.955 8.190 -0.235 RESID 20 (V): N 119.523 119.523 117.821 1.702 RESID 20 (V): HA 3.232 3.232 3.604 -0.372 RESID 20 (V): C 173.876 173.876 177.951 -4.075 RESID 20 (V): CA 66.128 66.128 65.783 0.345 RESID 20 (V): CB 31.099 31.099 31.571 -0.472 RESID 20 (V): H 7.818 7.818 8.124 -0.306 RESID 21 (R): N 120.310 120.310 120.805 -0.495 RESID 21 (R): HA 3.803 3.803 4.130 -0.327 RESID 21 (R): CA 59.934 59.934 59.151 0.783 RESID 21 (R): CB 30.076 30.076 30.205 -0.129 RESID 21 (R): H 8.037 8.037 8.060 -0.023 RESID 22 (L): N 118.660 118.660 120.112 -1.452 RESID 22 (L): HA 4.094 4.094 4.008 0.086 RESID 22 (L): C 177.626 177.626 179.288 -1.662 RESID 22 (L): CA 57.738 57.738 58.115 -0.377 RESID 22 (L): CB 42.222 42.222 41.901 0.321 RESID 22 (L): H 8.050 8.050 8.344 -0.294 RESID 23 (I): N 122.825 122.825 118.321 4.504 RESID 23 (I): HA 4.122 4.122 3.520 0.602 RESID 23 (I): C 176.226 176.226 177.049 -0.823 RESID 23 (I): CA 61.243 61.243 63.608 -2.365 RESID 23 (I): CB 38.268 38.268 37.731 0.537 RESID 23 (I): H 8.390 8.390 8.134 0.256 RESID 24 (R): N 122.365 122.365 118.980 3.385 RESID 24 (R): HA 4.017 4.017 4.019 -0.002 RESID 24 (R): CA 57.684 57.684 58.373 -0.689 RESID 24 (R): CB 28.817 28.817 29.831 -1.014 RESID 24 (R): H 8.540 8.540 7.446 1.094 RESID 25 (E): N 118.383 118.383 119.513 -1.130 RESID 25 (E): HA 4.044 4.044 4.059 -0.015 RESID 25 (E): CA 58.680 58.680 58.916 -0.236 RESID 25 (E): CB 29.850 29.850 29.594 0.256 RESID 25 (E): H 7.287 7.287 7.995 -0.708 RESID 26 (Q): N 117.165 117.165 116.908 0.257 RESID 26 (Q): HA 3.948 3.948 4.135 -0.187 RESID 26 (Q): C 176.221 176.221 176.493 -0.272 RESID 26 (Q): CA 57.638 57.638 56.927 0.711 RESID 26 (Q): CB 30.320 30.320 28.917 1.403 RESID 26 (Q): H 7.423 7.423 7.848 -0.425 RESID 27 (H): N 117.140 117.140 112.487 4.653 RESID 27 (H): HA 4.866 4.866 5.016 -0.150 RESID 27 (H): CA 53.305 53.305 52.442 0.863 RESID 27 (H): CB 30.917 30.917 28.723 2.194 RESID 27 (H): H 8.254 8.254 7.693 0.561 RESID 28 (P): HA 4.609 4.609 4.539 0.070 RESID 28 (P): CA 64.881 64.881 64.882 -0.002 RESID 28 (P): CB 32.554 32.554 31.813 0.741 RESID 29 (T): N 107.339 107.339 107.893 -0.554 RESID 29 (T): HA 4.644 4.644 4.214 0.430 RESID 29 (T): C 172.933 172.933 174.493 -1.560 RESID 29 (T): CA 60.600 60.600 63.802 -3.202 RESID 29 (T): CB 68.520 68.520 68.481 0.039 RESID 29 (T): H 7.764 7.764 8.227 -0.463 RESID 30 (K): N 118.273 118.273 120.360 -2.087 RESID 30 (K): HA 4.926 4.926 5.005 -0.079 RESID 30 (K): C 175.010 175.010 174.729 0.281 RESID 30 (K): CA 53.740 53.740 54.923 -1.183 RESID 30 (K): CB 36.445 36.445 35.403 1.042 RESID 30 (K): H 7.478 7.478 7.634 -0.156 RESID 31 (I): N 123.498 123.498 121.656 1.842 RESID 31 (I): HA 4.139 4.139 4.513 -0.374 RESID 31 (I): CA 54.669 54.669 56.209 -1.540 RESID 31 (I): CB 38.427 38.427 38.640 -0.213 RESID 31 (I): H 9.235 9.235 8.796 0.439 RESID 32 (P): HA 5.212 5.212 4.769 0.443 RESID 32 (P): C 174.832 174.832 176.221 -1.389 RESID 32 (P): CA 61.678 61.678 62.581 -0.903 RESID 32 (P): CB 30.993 30.993 31.711 -0.718 RESID 33 (V): N 124.964 124.964 122.666 2.298 RESID 33 (V): HA 5.234 5.234 4.896 0.338 RESID 33 (V): CA 59.611 59.611 60.862 -1.251 RESID 33 (V): CB 35.711 35.711 36.075 -0.364 RESID 33 (V): H 9.289 9.289 9.021 0.268 RESID 34 (I): N 127.908 127.908 125.906 2.002 RESID 34 (I): HA 4.742 4.742 4.543 0.199 RESID 34 (I): CA 56.330 56.330 60.127 -3.797 RESID 34 (I): CB 36.629 36.629 40.088 -3.459 RESID 34 (I): H 8.594 8.594 9.013 -0.419 RESID 35 (I): N 125.405 125.405 126.732 -1.327 RESID 35 (I): HA 4.879 4.879 5.248 -0.369 RESID 35 (I): C 176.126 176.126 173.774 2.352 RESID 35 (I): CA 60.923 60.923 58.984 1.939 RESID 35 (I): CB 38.968 38.968 41.352 -2.384 RESID 35 (I): H 8.545 8.545 8.523 0.022 RESID 36 (E): N 124.153 124.153 126.169 -2.016 RESID 36 (E): HA 4.789 4.789 5.339 -0.550 RESID 36 (E): C 173.645 173.645 174.941 -1.296 RESID 36 (E): CA 54.282 54.282 54.164 0.118 RESID 36 (E): CB 35.401 35.401 33.904 1.497 RESID 36 (E): H 8.363 8.363 8.585 -0.222 RESID 37 (R): N 123.957 123.957 123.274 0.683 RESID 37 (R): HA 2.804 2.804 3.236 -0.432 RESID 37 (R): C 176.456 176.456 175.855 0.601 RESID 37 (R): CA 56.120 56.120 56.783 -0.663 RESID 37 (R): CB 31.500 31.500 30.737 0.763 RESID 37 (R): H 8.853 8.853 8.403 0.450 RESID 38 (Y): N 129.636 129.636 128.203 1.433 RESID 38 (Y): HA 4.311 4.311 4.262 0.049 RESID 38 (Y): CA 57.907 57.907 58.847 -0.940 RESID 38 (Y): CB 39.567 39.567 39.310 0.257 RESID 38 (Y): H 8.663 8.663 8.265 0.398 RESID 39 (K): N 130.772 130.772 127.132 3.640 RESID 39 (K): HA 3.848 3.848 3.718 0.130 RESID 39 (K): CA 58.986 58.986 59.258 -0.272 RESID 39 (K): CB 31.777 31.777 31.957 -0.180 RESID 39 (K): H 8.389 8.389 8.456 -0.067 RESID 40 (G): N 106.013 106.013 102.518 3.495 RESID 40 (G): C 173.407 173.407 174.339 -0.932 RESID 40 (G): CA 44.796 44.796 45.160 -0.364 RESID 40 (G): H 5.643 5.643 6.775 -1.132 RESID 41 (E): N 123.519 123.519 119.523 3.996 RESID 41 (E): HA 4.265 4.265 4.204 0.061 RESID 41 (E): C 176.231 176.231 175.741 0.490 RESID 41 (E): CA 56.365 56.365 55.088 1.277 RESID 41 (E): CB 31.077 31.077 29.025 2.052 RESID 41 (E): H 7.464 7.464 6.833 0.631 RESID 42 (K): N 124.405 124.405 126.485 -2.080 RESID 42 (K): HA 4.669 4.669 4.164 0.505 RESID 42 (K): C 177.170 177.170 176.328 0.842 RESID 42 (K): CA 55.750 55.750 56.388 -0.638 RESID 42 (K): CB 34.929 34.929 30.860 4.069 RESID 42 (K): H 8.895 8.895 8.390 0.505 RESID 43 (Q): N 119.903 119.903 118.848 1.055 RESID 43 (Q): HA 4.541 4.541 4.158 0.383 RESID 43 (Q): C 177.260 177.260 176.591 0.669 RESID 43 (Q): CA 57.566 57.566 56.842 0.724 RESID 43 (Q): CB 30.620 30.620 29.380 1.240 RESID 43 (Q): H 8.459 8.459 7.750 0.709 RESID 44 (L): N 121.272 121.272 121.376 -0.104 RESID 44 (L): HA 4.726 4.726 4.645 0.081 RESID 44 (L): CA 53.165 53.165 53.245 -0.080 RESID 44 (L): CB 43.444 43.444 41.401 2.043 RESID 44 (L): H 9.002 9.002 8.189 0.813 RESID 45 (P): HA 4.722 4.722 4.429 0.293 RESID 45 (P): CA 62.169 62.169 63.642 -1.473 RESID 45 (P): CB 32.722 32.722 32.378 0.344 RESID 46 (V): N 118.403 118.403 120.693 -2.290 RESID 46 (V): HA 4.009 4.009 4.037 -0.028 RESID 46 (V): C 173.416 173.416 175.935 -2.519 RESID 46 (V): CA 62.413 62.413 64.194 -1.781 RESID 46 (V): CB 33.087 33.087 32.232 0.855 RESID 46 (V): H 8.349 8.349 8.367 -0.018 RESID 47 (L): N 128.653 128.653 121.449 7.204 RESID 47 (L): HA 4.452 4.452 4.209 0.243 RESID 47 (L): CA 54.758 54.758 55.939 -1.181 RESID 47 (L): CB 44.076 44.076 41.831 2.245 RESID 47 (L): H 8.064 8.064 7.695 0.369 RESID 48 (D): N 121.042 121.042 123.295 -2.253 RESID 48 (D): HA 4.347 4.347 4.708 -0.361 RESID 48 (D): CA 55.600 55.600 53.410 2.190 RESID 48 (D): CB 40.407 40.407 42.752 -2.345 RESID 48 (D): H 8.649 8.649 8.193 0.456 RESID 49 (K): N 118.877 118.877 116.576 2.301 RESID 49 (K): HA 4.541 4.541 3.868 0.673 RESID 49 (K): C 179.744 179.744 176.624 3.120 RESID 49 (K): CA 54.099 54.099 58.404 -4.305 RESID 49 (K): CB 35.378 35.378 31.289 4.089 RESID 49 (K): H 7.287 7.287 8.511 -1.224 RESID 50 (T): N 114.691 114.691 107.167 7.524 RESID 50 (T): HA 4.628 4.628 3.984 0.644 RESID 50 (T): CA 63.920 63.920 64.883 -0.963 RESID 50 (T): CB 71.365 71.365 68.187 3.178 RESID 50 (T): H 8.064 8.064 8.150 -0.086 RESID 51 (K): N 120.273 120.273 120.172 0.101 RESID 51 (K): HA 4.570 4.570 4.637 -0.067 RESID 51 (K): CA 54.997 54.997 55.280 -0.283 RESID 51 (K): CB 32.700 32.700 35.600 -2.900 RESID 51 (K): H 7.192 7.192 7.163 0.029 RESID 52 (F): N 121.816 121.816 120.387 1.429 RESID 52 (F): HA 5.503 5.503 4.724 0.779 RESID 52 (F): CA 56.104 56.104 56.762 -0.658 RESID 52 (F): CB 43.188 43.188 43.745 -0.557 RESID 52 (F): H 9.466 9.466 8.925 0.541 RESID 53 (L): N 120.846 120.846 123.065 -2.219 RESID 53 (L): HA 5.135 5.135 4.910 0.225 RESID 53 (L): C 175.042 175.042 175.412 -0.370 RESID 53 (L): CA 52.916 52.916 54.136 -1.220 RESID 53 (L): CB 45.242 45.242 42.182 3.060 RESID 53 (L): H 8.608 8.608 8.633 -0.025 RESID 54 (V): N 123.773 123.773 124.459 -0.686 RESID 54 (V): HA 4.755 4.755 4.264 0.491 RESID 54 (V): CA 58.622 58.622 59.607 -0.985 RESID 54 (V): CB 35.150 35.150 32.135 3.015 RESID 54 (V): H 8.801 8.801 8.719 0.082 RESID 55 (P): HA 4.435 4.435 4.557 -0.122 RESID 55 (P): C 176.427 176.427 178.020 -1.593 RESID 55 (P): CA 64.298 64.298 62.938 1.360 RESID 55 (P): CB 32.822 32.822 32.161 0.661 RESID 56 (D): N 121.214 121.214 124.554 -3.340 RESID 56 (D): HA 3.880 3.880 4.284 -0.404 RESID 56 (D): CA 56.742 56.742 57.503 -0.761 RESID 56 (D): CB 40.481 40.481 40.215 0.265 RESID 56 (D): H 8.336 8.336 9.024 -0.688 RESID 57 (H): N 114.277 114.277 117.291 -3.014 RESID 57 (H): HA 4.772 4.772 4.450 0.322 RESID 57 (H): C 174.806 174.806 175.954 -1.148 RESID 57 (H): CA 55.688 55.688 57.828 -2.140 RESID 57 (H): CB 30.450 30.450 29.512 0.938 RESID 57 (H): H 7.464 7.464 8.399 -0.935 RESID 58 (V): N 123.531 123.531 121.490 2.041 RESID 58 (V): HA 3.909 3.909 3.944 -0.035 RESID 58 (V): C 177.148 177.148 175.402 1.746 RESID 58 (V): CA 62.900 62.900 63.434 -0.533 RESID 58 (V): CB 32.320 32.320 31.742 0.577 RESID 58 (V): H 7.261 7.261 7.769 -0.508 RESID 59 (N): N 124.147 124.147 126.672 -2.525 RESID 59 (N): HA 5.174 5.174 4.932 0.242 RESID 59 (N): C 175.176 175.176 176.871 -1.695 RESID 59 (N): CA 51.374 51.374 52.860 -1.486 RESID 59 (N): CB 40.038 40.038 39.361 0.677 RESID 59 (N): H 8.819 8.819 8.253 0.566 RESID 60 (M): N 117.583 117.583 121.058 -3.475 RESID 60 (M): HA 4.425 4.425 4.213 0.212 RESID 60 (M): CA 57.271 57.271 57.413 -0.142 RESID 60 (M): CB 30.063 30.063 31.220 -1.157 RESID 60 (M): H 8.023 8.023 8.896 -0.873 RESID 61 (S): N 115.027 115.027 114.246 0.781 RESID 61 (S): HA 4.138 4.138 4.083 0.055 RESID 61 (S): C 178.809 178.809 176.237 2.572 RESID 61 (S): CA 61.553 61.553 61.673 -0.120 RESID 61 (S): CB 62.581 62.581 62.557 0.024 RESID 61 (S): H 8.350 8.350 8.088 0.262 RESID 62 (E): N 123.657 123.657 123.307 0.350 RESID 62 (E): HA 3.979 3.979 4.105 -0.126 RESID 62 (E): C 176.456 176.456 178.304 -1.848 RESID 62 (E): CA 58.726 58.726 58.493 0.233 RESID 62 (E): CB 29.700 29.700 29.634 0.067 RESID 62 (E): H 7.994 7.994 7.619 0.375 RESID 63 (L): N 121.225 121.225 121.507 -0.282 RESID 63 (L): HA 3.949 3.949 3.920 0.029 RESID 63 (L): C 178.113 178.113 178.678 -0.565 RESID 63 (L): CA 57.860 57.860 58.006 -0.146 RESID 63 (L): CB 41.526 41.526 41.840 -0.314 RESID 63 (L): H 8.223 8.223 8.337 -0.114 RESID 64 (I): N 119.273 119.273 118.956 0.317 RESID 64 (I): HA 3.375 3.375 3.553 -0.178 RESID 64 (I): CA 66.723 66.723 66.028 0.695 RESID 64 (I): CB 38.161 38.161 37.638 0.523 RESID 64 (I): H 8.301 8.301 8.448 -0.147 RESID 65 (K): N 119.143 119.143 120.158 -1.015 RESID 65 (K): HA 3.703 3.703 3.865 -0.162 RESID 65 (K): C 173.869 173.869 178.743 -4.874 RESID 65 (K): CA 60.451 60.451 59.937 0.514 RESID 65 (K): CB 32.300 32.300 32.406 -0.106 RESID 65 (K): H 7.300 7.300 7.810 -0.510 RESID 66 (I): N 120.527 120.527 120.933 -0.406 RESID 66 (I): HA 3.541 3.541 3.734 -0.193 RESID 66 (I): C 176.459 176.459 177.621 -1.162 RESID 66 (I): CA 65.290 65.290 63.943 1.347 RESID 66 (I): CB 38.254 38.254 37.478 0.776 RESID 66 (I): H 8.048 8.048 7.980 0.068 RESID 67 (I): N 121.527 121.527 121.899 -0.372 RESID 67 (I): HA 3.336 3.336 3.551 -0.215 RESID 67 (I): C 178.102 178.102 178.003 0.099 RESID 67 (I): CA 63.952 63.952 64.409 -0.457 RESID 67 (I): CB 35.891 35.891 37.172 -1.281 RESID 67 (I): H 8.308 8.308 8.016 0.292 RESID 68 (R): N 119.384 119.384 118.048 1.336 RESID 68 (R): HA 2.970 2.970 3.609 -0.639 RESID 68 (R): C 172.723 172.723 178.801 -6.078 RESID 68 (R): CA 60.704 60.704 59.440 1.264 RESID 68 (R): CB 30.320 30.320 29.850 0.470 RESID 68 (R): H 8.336 8.336 8.248 0.088 RESID 69 (R): N 117.648 117.648 117.840 -0.192 RESID 69 (R): HA 4.138 4.138 4.112 0.026 RESID 69 (R): C 172.480 172.480 178.257 -5.777 RESID 69 (R): CA 58.645 58.645 58.133 0.512 RESID 69 (R): CB 29.779 29.779 30.345 -0.566 RESID 69 (R): H 7.432 7.432 7.439 -0.007 RESID 70 (R): N 124.006 124.006 117.844 6.162 RESID 70 (R): HA 4.074 4.074 4.167 -0.093 RESID 70 (R): C 178.799 178.799 177.140 1.659 RESID 70 (R): CA 58.385 58.385 57.146 1.239 RESID 70 (R): CB 30.043 30.043 30.918 -0.875 RESID 70 (R): H 8.212 8.212 8.129 0.083 RESID 71 (L): N 117.764 117.764 118.759 -0.995 RESID 71 (L): HA 4.085 4.085 4.438 -0.353 RESID 71 (L): CA 55.063 55.063 53.582 1.481 RESID 71 (L): CB 43.100 43.100 42.401 0.699 RESID 71 (L): H 7.750 7.750 7.815 -0.065 RESID 72 (Q): N 115.522 115.522 121.926 -6.404 RESID 72 (Q): HA 3.839 3.839 4.206 -0.367 RESID 72 (Q): C 175.744 175.744 175.208 0.536 RESID 72 (Q): CA 56.409 56.409 56.780 -0.371 RESID 72 (Q): CB 25.959 25.959 27.042 -1.083 RESID 72 (Q): H 7.751 7.751 8.823 -1.072 RESID 73 (L): N 115.900 115.900 120.632 -4.732 RESID 73 (L): HA 4.254 4.254 4.486 -0.232 RESID 73 (L): C 178.568 178.568 175.846 2.722 RESID 73 (L): CA 54.468 54.468 53.343 1.125 RESID 73 (L): CB 42.050 42.050 42.327 -0.277 RESID 73 (L): H 7.573 7.573 8.023 -0.450 RESID 74 (N): N 122.154 122.154 119.780 2.374 RESID 74 (N): HA 4.684 4.684 4.400 0.284 RESID 74 (N): C 174.122 174.122 176.746 -2.624 RESID 74 (N): CA 52.724 52.724 54.551 -1.827 RESID 74 (N): CB 39.579 39.579 40.076 -0.497 RESID 74 (N): H 8.949 8.949 8.250 0.699 RESID 75 (A): N 124.274 124.274 126.165 -1.891 RESID 75 (A): HA 3.972 3.972 3.941 0.031 RESID 75 (A): C 178.113 178.113 178.938 -0.825 RESID 75 (A): CA 54.900 54.900 54.823 0.077 RESID 75 (A): CB 18.708 18.708 18.663 0.045 RESID 75 (A): H 8.690 8.690 8.642 0.048 RESID 76 (N): N 112.911 112.911 115.551 -2.640 RESID 76 (N): HA 4.589 4.589 4.497 0.092 RESID 76 (N): C 175.515 175.515 176.080 -0.565 RESID 76 (N): CA 53.276 53.276 54.452 -1.176 RESID 76 (N): CB 38.343 38.343 39.062 -0.719 RESID 76 (N): H 8.340 8.340 8.252 0.088 RESID 77 (Q): N 121.144 121.144 120.507 0.637 RESID 77 (Q): HA 4.287 4.287 4.347 -0.060 RESID 77 (Q): C 175.053 175.053 175.119 -0.066 RESID 77 (Q): CA 55.856 55.856 55.397 0.459 RESID 77 (Q): CB 30.320 30.320 29.952 0.368 RESID 77 (Q): H 7.546 7.546 7.786 -0.240 RESID 78 (A): N 131.146 131.146 129.073 2.073 RESID 78 (A): HA 4.179 4.179 4.195 -0.016 RESID 78 (A): C 176.453 176.453 176.223 0.230 RESID 78 (A): CA 52.852 52.852 52.737 0.115 RESID 78 (A): CB 20.074 20.074 18.905 1.169 RESID 78 (A): H 8.730 8.730 8.574 0.156 RESID 79 (F): N 119.860 119.860 125.653 -5.793 RESID 79 (F): HA 4.453 4.453 5.220 -0.767 RESID 79 (F): C 171.834 171.834 172.572 -0.738 RESID 79 (F): CA 59.115 59.115 57.121 1.994 RESID 79 (F): CB 42.246 42.246 42.642 -0.396 RESID 79 (F): H 7.601 7.601 7.888 -0.287 RESID 80 (F): N 126.800 126.800 123.926 2.874 RESID 80 (F): HA 4.396 4.396 4.637 -0.241 RESID 80 (F): C 173.169 173.169 173.213 -0.044 RESID 80 (F): CA 56.859 56.859 56.488 0.371 RESID 80 (F): CB 41.946 41.946 42.641 -0.695 RESID 80 (F): H 8.504 8.504 8.833 -0.329 RESID 81 (L): N 122.590 122.590 125.482 -2.892 RESID 81 (L): HA 4.902 4.902 4.528 0.374 RESID 81 (L): CA 53.108 53.108 53.882 -0.774 RESID 81 (L): CB 45.781 45.781 42.962 2.819 RESID 81 (L): H 8.159 8.159 8.499 -0.340 RESID 82 (L): N 126.414 126.414 126.680 -0.266 RESID 82 (L): HA 4.807 4.807 5.157 -0.350 RESID 82 (L): C 174.204 174.204 175.412 -1.208 RESID 82 (L): CA 54.200 54.200 53.166 1.034 RESID 82 (L): CB 43.650 43.650 44.252 -0.602 RESID 82 (L): H 9.347 9.347 9.284 0.063 RESID 83 (V): N 123.910 123.910 121.876 2.034 RESID 83 (V): HA 4.466 4.466 4.747 -0.281 RESID 83 (V): C 175.891 175.891 175.806 0.085 RESID 83 (V): CA 61.339 61.339 60.446 0.893 RESID 83 (V): CB 34.013 34.013 34.140 -0.127 RESID 83 (V): H 8.676 8.676 9.113 -0.437 RESID 84 (N): N 127.149 127.149 128.572 -1.423 RESID 84 (N): HA 4.384 4.384 4.409 -0.025 RESID 84 (N): CA 54.494 54.494 54.415 0.079 RESID 84 (N): CB 37.933 37.933 36.599 1.334 RESID 84 (N): H 9.630 9.630 9.623 0.007 RESID 85 (G): N 101.905 101.905 103.107 -1.202 RESID 85 (G): C 175.112 175.112 173.560 1.552 RESID 85 (G): CA 45.624 45.624 45.262 0.362 RESID 85 (G): H 8.670 8.670 8.664 0.006 RESID 86 (H): N 117.905 117.905 119.313 -1.408 RESID 86 (H): HA 5.039 5.039 4.895 0.144 RESID 86 (H): CA 53.890 53.890 53.838 0.052 RESID 86 (H): CB 30.888 30.888 32.268 -1.380 RESID 86 (H): H 7.927 7.927 8.001 -0.074 RESID 87 (S): N 118.646 118.646 118.387 0.259 RESID 87 (S): HA 4.397 4.397 4.372 0.025 RESID 87 (S): C 175.275 175.275 174.802 0.473 RESID 87 (S): CA 58.414 58.414 58.990 -0.576 RESID 87 (S): CB 63.772 63.772 63.617 0.155 RESID 87 (S): H 8.927 8.927 8.908 0.019 RESID 88 (M): N 126.013 126.013 126.510 -0.497 RESID 88 (M): HA 4.851 4.851 4.785 0.066 RESID 88 (M): C 178.796 178.796 176.944 1.852 RESID 88 (M): CA 54.727 54.727 55.290 -0.563 RESID 88 (M): CB 33.309 33.309 33.450 -0.141 RESID 88 (M): H 9.088 9.088 8.919 0.169 RESID 89 (V): N 121.153 121.153 122.245 -1.092 RESID 89 (V): HA 4.057 4.057 3.697 0.360 RESID 89 (V): C 176.695 176.695 176.153 0.542 RESID 89 (V): CA 63.592 63.592 65.538 -1.946 RESID 89 (V): CB 32.422 32.422 32.060 0.362 RESID 89 (V): H 8.144 8.144 7.734 0.410 RESID 90 (S): N 116.778 116.778 110.269 6.509 RESID 90 (S): HA 4.561 4.561 4.500 0.061 RESID 90 (S): C 173.898 173.898 174.683 -0.785 RESID 90 (S): CA 57.895 57.895 57.539 0.356 RESID 90 (S): CB 63.133 63.133 63.679 -0.547 RESID 90 (S): H 8.322 8.322 7.945 0.377 RESID 91 (V): N 120.735 120.735 124.016 -3.281 RESID 91 (V): HA 4.286 4.286 4.185 0.101 RESID 91 (V): CA 62.846 62.846 61.732 1.114 RESID 91 (V): CB 32.069 32.069 33.402 -1.333 RESID 91 (V): H 8.036 8.036 7.605 0.431 RESID 92 (S): N 118.146 118.146 122.545 -4.399 RESID 92 (S): HA 4.549 4.549 4.489 0.060 RESID 92 (S): CA 57.813 57.813 58.449 -0.636 RESID 92 (S): CB 63.488 63.488 63.371 0.117 RESID 92 (S): H 8.470 8.470 8.526 -0.056 RESID 93 (T): N 119.747 119.747 119.283 0.464 RESID 93 (T): HA 4.467 4.467 4.381 0.086 RESID 93 (T): CA 61.005 61.005 61.978 -0.973 RESID 93 (T): CB 70.592 70.592 69.761 0.831 RESID 93 (T): H 7.382 7.382 7.679 -0.297 RESID 94 (P): HA 4.424 4.424 4.508 -0.084 RESID 94 (P): CA 63.060 63.060 63.127 -0.067 RESID 94 (P): CB 32.798 32.798 32.245 0.553 RESID 95 (I): N 124.894 124.894 123.604 1.290 RESID 95 (I): HA 3.984 3.984 3.872 0.112 RESID 95 (I): CA 63.963 63.963 62.639 1.323 RESID 95 (I): CB 38.200 38.200 38.249 -0.049 RESID 95 (I): H 9.358 9.358 8.754 0.604 RESID 96 (S): N 117.523 117.523 115.876 1.647 RESID 96 (S): HA 4.004 4.004 4.255 -0.251 RESID 96 (S): CA 61.700 61.700 61.834 -0.134 RESID 96 (S): CB 61.400 61.400 62.733 -1.333 RESID 96 (S): H 8.202 8.202 7.917 0.285 RESID 97 (E): N 123.657 123.657 122.353 1.304 RESID 97 (E): HA 4.282 4.282 4.211 0.071 RESID 97 (E): CA 58.700 58.700 58.855 -0.155 RESID 97 (E): CB 29.800 29.800 29.356 0.444 RESID 97 (E): H 7.301 7.301 7.712 -0.411 RESID 98 (V): N 121.907 121.907 120.125 1.782 RESID 98 (V): HA 3.797 3.797 3.698 0.099 RESID 98 (V): CA 65.949 65.949 66.076 -0.127 RESID 98 (V): CB 32.186 32.186 30.812 1.374 RESID 98 (V): H 7.410 7.410 7.698 -0.288 RESID 99 (Y): N 119.526 119.526 121.713 -2.187 RESID 99 (Y): HA 4.016 4.016 4.007 0.009 RESID 99 (Y): C 175.741 175.741 177.608 -1.867 RESID 99 (Y): CA 62.229 62.229 62.304 -0.075 RESID 99 (Y): CB 38.967 38.967 38.447 0.520 RESID 99 (Y): H 9.071 9.071 8.653 0.418 RESID 100 (E): N 114.405 114.405 116.739 -2.334 RESID 100 (E): HA 3.850 3.850 3.531 0.319 RESID 100 (E): C 178.094 178.094 179.353 -1.259 RESID 100 (E): CA 58.920 58.920 58.774 0.146 RESID 100 (E): CB 29.481 29.481 28.820 0.661 RESID 100 (E): H 7.342 7.342 8.101 -0.759 RESID 101 (S): N 109.656 109.656 113.611 -3.955 RESID 101 (S): HA 4.529 4.529 4.327 0.202 RESID 101 (S): C 176.681 176.681 176.013 0.668 RESID 101 (S): CA 60.313 60.313 60.438 -0.125 RESID 101 (S): CB 64.703 64.703 63.551 1.152 RESID 101 (S): H 7.410 7.410 7.686 -0.276 RESID 102 (E): N 117.283 117.283 118.009 -0.726 RESID 102 (E): HA 4.721 4.721 4.634 0.087 RESID 102 (E): CA 55.592 55.592 55.220 0.372 RESID 102 (E): CB 30.564 30.564 31.363 -0.799 RESID 102 (E): H 8.500 8.500 8.168 0.332 RESID 103 (K): N 118.772 118.772 119.691 -0.919 RESID 103 (K): HA 4.179 4.179 4.398 -0.219 RESID 103 (K): C 175.032 175.032 176.245 -1.213 RESID 103 (K): CA 57.154 57.154 56.636 0.518 RESID 103 (K): CB 32.238 32.238 32.743 -0.505 RESID 103 (K): H 7.777 7.777 7.675 0.102 RESID 104 (D): N 124.024 124.024 124.205 -0.181 RESID 104 (D): HA 5.032 5.032 4.876 0.156 RESID 104 (D): C 177.548 177.548 176.004 1.544 RESID 104 (D): CA 53.882 53.882 53.139 0.743 RESID 104 (D): CB 43.420 43.420 44.279 -0.859 RESID 104 (D): H 9.030 9.030 8.495 0.535 RESID 105 (E): N 125.669 125.669 120.968 4.701 RESID 105 (E): HA 4.179 4.179 4.063 0.116 RESID 105 (E): CA 59.526 59.526 59.504 0.022 RESID 105 (E): CB 30.036 30.036 29.820 0.216 RESID 105 (E): H 8.894 8.894 8.910 -0.016 RESID 106 (D): N 119.257 119.257 113.763 5.494 RESID 106 (D): HA 4.180 4.180 4.809 -0.629 RESID 106 (D): C 176.018 176.018 176.569 -0.551 RESID 106 (D): CA 54.750 54.750 54.257 0.493 RESID 106 (D): CB 40.250 40.250 40.265 -0.015 RESID 106 (D): H 9.838 9.838 8.360 1.478 RESID 107 (G): N 106.307 106.307 104.369 1.938 RESID 107 (G): CA 45.125 45.125 45.484 -0.359 RESID 107 (G): H 7.945 7.945 8.022 -0.077 RESID 108 (F): N 124.389 124.389 118.222 6.167 RESID 108 (F): HA 4.670 4.670 4.047 0.623 RESID 108 (F): C 179.501 179.501 174.855 4.646 RESID 108 (F): CA 60.288 60.288 61.227 -0.939 RESID 108 (F): CB 40.506 40.506 38.258 2.248 RESID 108 (F): H 9.739 9.739 8.541 1.198 RESID 109 (L): N 120.814 120.814 119.280 1.534 RESID 109 (L): HA 5.038 5.038 4.641 0.397 RESID 109 (L): CA 53.479 53.479 53.907 -0.428 RESID 109 (L): CB 45.197 45.197 42.387 2.810 RESID 109 (L): H 7.968 7.968 8.041 -0.073 RESID 110 (Y): N 127.403 127.403 125.953 1.450 RESID 110 (Y): HA 4.907 4.907 4.573 0.334 RESID 110 (Y): CA 59.259 59.259 59.381 -0.122 RESID 110 (Y): CB 39.469 39.469 38.466 1.003 RESID 110 (Y): H 9.349 9.349 8.838 0.511 RESID 111 (M): N 120.344 120.344 124.340 -3.996 RESID 111 (M): HA 5.543 5.543 5.580 -0.037 RESID 111 (M): CA 54.341 54.341 54.375 -0.034 RESID 111 (M): CB 36.894 36.894 36.068 0.826 RESID 111 (M): H 9.575 9.575 8.965 0.610 RESID 112 (V): N 121.026 121.026 117.104 3.922 RESID 112 (V): HA 5.938 5.938 5.460 0.478 RESID 112 (V): C 176.696 176.696 173.897 2.799 RESID 112 (V): CA 59.068 59.068 59.153 -0.085 RESID 112 (V): CB 36.180 36.180 35.724 0.456 RESID 112 (V): H 8.730 8.730 9.036 -0.306 RESID 113 (Y): N 119.995 119.995 121.023 -1.028 RESID 113 (Y): HA 6.143 6.143 5.764 0.379 RESID 113 (Y): C 173.533 173.533 173.481 0.052 RESID 113 (Y): CA 54.165 54.165 54.455 -0.290 RESID 113 (Y): CB 43.667 43.667 41.905 1.762 RESID 113 (Y): H 8.172 8.172 8.909 -0.737 RESID 114 (A): N 120.454 120.454 123.732 -3.278 RESID 114 (A): HA 4.750 4.750 4.854 -0.104 RESID 114 (A): C 176.007 176.007 176.203 -0.196 RESID 114 (A): CA 51.356 51.356 51.247 0.109 RESID 114 (A): CB 24.623 24.623 22.141 2.482 RESID 114 (A): H 8.499 8.499 8.646 -0.147 RESID 115 (S): N 115.279 115.279 114.273 1.006 RESID 115 (S): HA 4.505 4.505 4.751 -0.246 RESID 115 (S): C 172.860 172.860 173.990 -1.130 RESID 115 (S): CA 58.837 58.837 59.212 -0.375 RESID 115 (S): CB 63.798 63.798 63.269 0.529 RESID 115 (S): H 9.823 9.823 9.079 0.744 RESID 116 (Q): N 117.398 117.398 117.975 -0.577 RESID 116 (Q): HA 4.453 4.453 4.340 0.113 RESID 116 (Q): C 173.181 173.181 174.115 -0.934 RESID 116 (Q): CA 54.024 54.024 54.311 -0.287 RESID 116 (Q): CB 32.179 32.179 31.453 0.726 RESID 116 (Q): H 7.165 7.165 7.462 -0.297 RESID 117 (E): N 118.885 118.885 119.377 -0.492 RESID 117 (E): HA 3.224 3.224 3.731 -0.507 RESID 117 (E): C 175.451 175.451 175.810 -0.359 RESID 117 (E): CA 56.917 56.917 57.817 -0.900 RESID 117 (E): CB 30.206 30.206 29.346 0.860 RESID 117 (E): H 7.873 7.873 8.267 -0.394 RESID 118 (T): N 110.883 110.883 111.274 -0.391 RESID 118 (T): HA 4.074 4.074 4.313 -0.239 RESID 118 (T): C 173.234 173.234 172.732 0.502 RESID 118 (T): CA 60.300 60.300 61.794 -1.494 RESID 118 (T): CB 70.118 70.118 70.314 -0.196 RESID 118 (T): H 6.988 6.988 7.277 -0.289 RESID 119 (F): N 122.773 122.773 124.240 -1.467 RESID 119 (F): HA 4.397 4.397 4.804 -0.407 RESID 119 (F): C 175.045 175.045 174.367 0.678 RESID 119 (F): CA 56.810 56.810 57.639 -0.829 RESID 119 (F): CB 39.349 39.349 42.019 -2.670 RESID 119 (F): H 8.122 8.122 8.237 -0.115 N HA C CA CB H RESID 3 (S): 7.511 -0.191 0.467 1.655 -0.173 0.774 RESID 4 (E): 5.855 0.278 1.002 -2.003 0.746 -0.207 RESID 5 (K): 3.695 -0.110 2.169 0.720 -0.308 0.187 RESID 6 (T): 2.941 -0.080 -0.548 0.544 -0.305 0.392 RESID 7 (F): 3.001 -0.423 ----- 5.285 0.667 1.031 RESID 8 (K): -3.324 -0.215 ----- 1.468 1.960 1.111 RESID 9 (Q): -1.957 0.016 -4.288 -0.719 1.582 -0.336 RESID 10 (R): -0.961 -0.028 ----- 0.124 0.546 0.211 RESID 11 (R): 2.091 -0.229 ----- -0.180 0.768 -0.378 RESID 12 (T): -0.435 -0.186 -0.485 1.355 0.389 0.708 RESID 13 (F): 0.491 -0.016 -0.531 0.068 0.646 0.422 RESID 14 (E): -0.068 0.133 ----- 1.432 0.267 -0.031 RESID 15 (Q): -0.316 -0.049 -3.212 0.540 0.579 0.004 RESID 16 (R): 1.720 0.203 ----- 2.714 1.261 0.143 RESID 17 (V): -0.762 0.199 -4.080 -1.186 1.117 0.144 RESID 18 (E): 0.374 0.316 -2.955 -1.305 0.107 -0.195 RESID 19 (D): 1.051 -0.005 -1.566 -0.381 1.057 -0.235 RESID 20 (V): 1.702 -0.372 -4.075 0.345 -0.472 -0.306 RESID 21 (R): -0.495 -0.327 ----- 0.783 -0.129 -0.023 RESID 22 (L): -1.452 0.086 -1.662 -0.377 0.321 -0.294 RESID 23 (I): 4.504 0.602 -0.823 -2.365 0.537 0.256 RESID 24 (R): 3.385 -0.002 ----- -0.689 -1.014 1.094 RESID 25 (E): -1.130 -0.015 ----- -0.236 0.256 -0.708 RESID 26 (Q): 0.257 -0.187 -0.272 0.711 1.403 -0.425 RESID 27 (H): 4.653 -0.150 ----- 0.863 2.194 0.561 RESID 28 (P): ----- 0.070 ----- -0.002 0.741 ----- RESID 29 (T): -0.554 0.430 -1.560 -3.202 0.039 -0.463 RESID 30 (K): -2.087 -0.079 0.281 -1.183 1.042 -0.156 RESID 31 (I): 1.842 -0.374 ----- -1.540 -0.213 0.439 RESID 32 (P): ----- 0.443 -1.389 -0.903 -0.718 ----- RESID 33 (V): 2.298 0.338 ----- -1.251 -0.364 0.268 RESID 34 (I): 2.002 0.199 ----- -3.797 -3.459 -0.419 RESID 35 (I): -1.327 -0.369 2.352 1.939 -2.384 0.022 RESID 36 (E): -2.016 -0.550 -1.296 0.118 1.497 -0.222 RESID 37 (R): 0.683 -0.432 0.601 -0.663 0.763 0.450 RESID 38 (Y): 1.433 0.049 ----- -0.940 0.257 0.398 RESID 39 (K): 3.640 0.130 ----- -0.272 -0.180 -0.067 RESID 40 (G): 3.495 ----- -0.932 -0.364 ----- -1.132 RESID 41 (E): 3.996 0.061 0.490 1.277 2.052 0.631 RESID 42 (K): -2.080 0.505 0.842 -0.638 4.069 0.505 RESID 43 (Q): 1.055 0.383 0.669 0.724 1.240 0.709 RESID 44 (L): -0.104 0.081 ----- -0.080 2.043 0.813 RESID 45 (P): ----- 0.293 ----- -1.473 0.344 ----- RESID 46 (V): -2.290 -0.028 -2.519 -1.781 0.855 -0.018 RESID 47 (L): 7.204 0.243 ----- -1.181 2.245 0.369 RESID 48 (D): -2.253 -0.361 ----- 2.190 -2.345 0.456 RESID 49 (K): 2.301 0.673 3.120 -4.305 4.089 -1.224 RESID 50 (T): 7.524 0.644 ----- -0.963 3.178 -0.086 RESID 51 (K): 0.101 -0.067 ----- -0.283 -2.900 0.029 RESID 52 (F): 1.429 0.779 ----- -0.658 -0.557 0.541 RESID 53 (L): -2.219 0.225 -0.370 -1.220 3.060 -0.025 RESID 54 (V): -0.686 0.491 ----- -0.985 3.015 0.082 RESID 55 (P): ----- -0.122 -1.593 1.360 0.661 ----- RESID 56 (D): -3.340 -0.404 ----- -0.761 0.265 -0.688 RESID 57 (H): -3.014 0.322 -1.148 -2.140 0.938 -0.935 RESID 58 (V): 2.041 -0.035 1.746 -0.533 0.577 -0.508 RESID 59 (N): -2.525 0.242 -1.695 -1.486 0.677 0.566 RESID 60 (M): -3.475 0.212 ----- -0.142 -1.157 -0.873 RESID 61 (S): 0.781 0.055 2.572 -0.120 0.024 0.262 RESID 62 (E): 0.350 -0.126 -1.848 0.233 0.067 0.375 RESID 63 (L): -0.282 0.029 -0.565 -0.146 -0.314 -0.114 RESID 64 (I): 0.317 -0.178 ----- 0.695 0.523 -0.147 RESID 65 (K): -1.015 -0.162 -4.874 0.514 -0.106 -0.510 RESID 66 (I): -0.406 -0.193 -1.162 1.347 0.776 0.068 RESID 67 (I): -0.372 -0.215 0.099 -0.457 -1.281 0.292 RESID 68 (R): 1.336 -0.639 -6.078 1.264 0.470 0.088 RESID 69 (R): -0.192 0.026 -5.777 0.512 -0.566 -0.007 RESID 70 (R): 6.162 -0.093 1.659 1.239 -0.875 0.083 RESID 71 (L): -0.995 -0.353 ----- 1.481 0.699 -0.065 RESID 72 (Q): -6.404 -0.367 0.536 -0.371 -1.083 -1.072 RESID 73 (L): -4.732 -0.232 2.722 1.125 -0.277 -0.450 RESID 74 (N): 2.374 0.284 -2.624 -1.827 -0.497 0.699 RESID 75 (A): -1.891 0.031 -0.825 0.077 0.045 0.048 RESID 76 (N): -2.640 0.092 -0.565 -1.176 -0.719 0.088 RESID 77 (Q): 0.637 -0.060 -0.066 0.459 0.368 -0.240 RESID 78 (A): 2.073 -0.016 0.230 0.115 1.169 0.156 RESID 79 (F): -5.793 -0.767 -0.738 1.994 -0.396 -0.287 RESID 80 (F): 2.874 -0.241 -0.044 0.371 -0.695 -0.329 RESID 81 (L): -2.892 0.374 ----- -0.774 2.819 -0.340 RESID 82 (L): -0.266 -0.350 -1.208 1.034 -0.602 0.063 RESID 83 (V): 2.034 -0.281 0.085 0.893 -0.127 -0.437 RESID 84 (N): -1.423 -0.025 ----- 0.079 1.334 0.007 RESID 85 (G): -1.202 ----- 1.552 0.362 ----- 0.006 RESID 86 (H): -1.408 0.144 ----- 0.052 -1.380 -0.074 RESID 87 (S): 0.259 0.025 0.473 -0.576 0.155 0.019 RESID 88 (M): -0.497 0.066 1.852 -0.563 -0.141 0.169 RESID 89 (V): -1.092 0.360 0.542 -1.946 0.362 0.410 RESID 90 (S): 6.509 0.061 -0.785 0.356 -0.547 0.377 RESID 91 (V): -3.281 0.101 ----- 1.114 -1.333 0.431 RESID 92 (S): -4.399 0.060 ----- -0.636 0.117 -0.056 RESID 93 (T): 0.464 0.086 ----- -0.973 0.831 -0.297 RESID 94 (P): ----- -0.084 ----- -0.067 0.553 ----- RESID 95 (I): 1.290 0.112 ----- 1.323 -0.049 0.604 RESID 96 (S): 1.647 -0.251 ----- -0.134 -1.333 0.285 RESID 97 (E): 1.304 0.071 ----- -0.155 0.444 -0.411 RESID 98 (V): 1.782 0.099 ----- -0.127 1.374 -0.288 RESID 99 (Y): -2.187 0.009 -1.867 -0.075 0.520 0.418 RESID 100 (E): -2.334 0.319 -1.259 0.146 0.661 -0.759 RESID 101 (S): -3.955 0.202 0.668 -0.125 1.152 -0.276 RESID 102 (E): -0.726 0.087 ----- 0.372 -0.799 0.332 RESID 103 (K): -0.919 -0.219 -1.213 0.518 -0.505 0.102 RESID 104 (D): -0.181 0.156 1.544 0.743 -0.859 0.535 RESID 105 (E): 4.701 0.116 ----- 0.022 0.216 -0.016 RESID 106 (D): 5.494 -0.629 -0.551 0.493 -0.015 1.478 RESID 107 (G): 1.938 ----- ----- -0.359 ----- -0.077 RESID 108 (F): 6.167 0.623 4.646 -0.939 2.248 1.198 RESID 109 (L): 1.534 0.397 ----- -0.428 2.810 -0.073 RESID 110 (Y): 1.450 0.334 ----- -0.122 1.003 0.511 RESID 111 (M): -3.996 -0.037 ----- -0.034 0.826 0.610 RESID 112 (V): 3.922 0.478 2.799 -0.085 0.456 -0.306 RESID 113 (Y): -1.028 0.379 0.052 -0.290 1.762 -0.737 RESID 114 (A): -3.278 -0.104 -0.196 0.109 2.482 -0.147 RESID 115 (S): 1.006 -0.246 -1.130 -0.375 0.529 0.744 RESID 116 (Q): -0.577 0.113 -0.934 -0.287 0.726 -0.297 RESID 117 (E): -0.492 -0.507 -0.359 -0.900 0.860 -0.394 RESID 118 (T): -0.391 -0.239 0.502 -1.494 -0.196 -0.289 RESID 119 (F): -1.467 -0.407 0.678 -0.829 -2.670 -0.115 DATA CS_STAT_INFO N RMS: 2.831 ppm Count: 112 Average Difference: -0.367 +/- 2.820 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 121 Average Difference: -0.014 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 2.024 ppm Count: 73 Average Difference: 0.469 +/- 1.983 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 118 Average Difference: 0.112 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.334 ppm Count: 115 Average Difference: -0.383 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 112 Average Difference: -0.047 +/- 0.492 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 4.797 -0.373 RESID 2 (P): C 176.917 176.917 177.012 -0.095 RESID 2 (P): CA 63.418 63.418 63.070 0.348 RESID 2 (P): CB 32.160 32.160 31.937 0.223 RESID 3 (S): N 116.273 116.273 115.011 1.262 RESID 3 (S): HA 4.389 4.389 4.337 0.052 RESID 3 (S): C 174.762 174.762 174.767 -0.005 RESID 3 (S): CA 58.472 58.472 57.545 0.927 RESID 3 (S): CB 63.913 63.913 64.098 -0.185 RESID 3 (S): H 8.366 8.366 7.678 0.688 RESID 4 (E): N 123.959 123.959 121.486 2.473 RESID 4 (E): HA 4.289 4.289 4.186 0.103 RESID 4 (E): C 176.545 176.545 176.481 0.064 RESID 4 (E): CA 56.785 56.785 57.674 -0.889 RESID 4 (E): CB 30.200 30.200 29.971 0.229 RESID 4 (E): H 8.513 8.513 8.425 0.088 RESID 5 (K): N 122.165 122.165 122.892 -0.727 RESID 5 (K): HA 4.508 4.508 4.074 0.434 RESID 5 (K): C 177.178 177.178 175.533 1.645 RESID 5 (K): CA 56.000 56.000 56.917 -0.917 RESID 5 (K): CB 34.758 34.758 32.723 2.035 RESID 5 (K): H 8.198 8.198 8.455 -0.257 RESID 6 (T): N 115.586 115.586 112.656 2.930 RESID 6 (T): HA 4.426 4.426 4.394 0.032 RESID 6 (T): C 175.570 175.570 175.901 -0.331 RESID 6 (T): CA 61.120 61.120 62.110 -0.990 RESID 6 (T): CB 69.871 69.871 69.748 0.123 RESID 6 (T): H 8.423 8.423 8.005 0.418 RESID 7 (F): N 126.100 126.100 123.253 2.847 RESID 7 (F): HA 3.935 3.935 4.235 -0.300 RESID 7 (F): CA 63.687 63.687 60.316 3.371 RESID 7 (F): CB 39.656 39.656 39.253 0.403 RESID 7 (F): H 10.276 10.276 9.123 1.153 RESID 8 (K): N 115.026 115.026 119.835 -4.809 RESID 8 (K): HA 3.800 3.800 3.962 -0.162 RESID 8 (K): CA 59.944 59.944 58.166 1.778 RESID 8 (K): CB 33.852 33.852 32.371 1.481 RESID 8 (K): H 8.707 8.707 7.743 0.964 RESID 9 (Q): N 113.774 113.774 115.245 -1.471 RESID 9 (Q): HA 4.178 4.178 4.135 0.043 RESID 9 (Q): C 173.193 173.193 177.427 -4.234 RESID 9 (Q): CA 56.741 56.741 57.598 -0.857 RESID 9 (Q): CB 30.065 30.065 28.924 1.141 RESID 9 (Q): H 7.343 7.343 7.656 -0.313 RESID 10 (R): N 119.156 119.156 117.546 1.610 RESID 10 (R): HA 4.248 4.248 4.497 -0.249 RESID 10 (R): CA 57.555 57.555 56.419 1.136 RESID 10 (R): CB 31.771 31.771 32.854 -1.083 RESID 10 (R): H 7.912 7.912 7.792 0.120 RESID 11 (R): N 120.777 120.777 119.955 0.822 RESID 11 (R): HA 4.685 4.685 4.559 0.126 RESID 11 (R): CA 53.161 53.161 53.508 -0.346 RESID 11 (R): CB 32.773 32.773 31.476 1.297 RESID 11 (R): H 7.341 7.341 7.649 -0.308 RESID 12 (T): N 116.696 116.696 116.198 0.498 RESID 12 (T): HA 4.358 4.358 4.393 -0.035 RESID 12 (T): C 175.056 175.056 175.784 -0.728 RESID 12 (T): CA 61.795 61.795 60.620 1.175 RESID 12 (T): CB 71.050 71.050 70.225 0.825 RESID 12 (T): H 8.855 8.855 8.327 0.528 RESID 13 (F): N 123.894 123.894 122.741 1.153 RESID 13 (F): HA 4.043 4.043 4.144 -0.101 RESID 13 (F): C 176.234 176.234 177.089 -0.855 RESID 13 (F): CA 62.947 62.947 62.518 0.429 RESID 13 (F): CB 39.571 39.571 38.832 0.739 RESID 13 (F): H 9.221 9.221 8.936 0.285 RESID 14 (E): N 116.516 116.516 116.819 -0.303 RESID 14 (E): HA 3.812 3.812 3.797 0.015 RESID 14 (E): CA 60.699 60.699 60.228 0.471 RESID 14 (E): CB 28.943 28.943 28.780 0.163 RESID 14 (E): H 9.002 9.002 8.983 0.019 RESID 15 (Q): N 119.291 119.291 118.550 0.741 RESID 15 (Q): HA 4.024 4.024 4.065 -0.041 RESID 15 (Q): C 175.263 175.263 178.653 -3.390 RESID 15 (Q): CA 58.800 58.800 58.613 0.187 RESID 15 (Q): CB 29.300 29.300 28.630 0.670 RESID 15 (Q): H 7.706 7.706 7.917 -0.211 RESID 16 (R): N 122.883 122.883 120.553 2.330 RESID 16 (R): HA 4.235 4.235 4.139 0.096 RESID 16 (R): CA 61.660 61.660 59.627 2.033 RESID 16 (R): CB 30.877 30.877 30.232 0.645 RESID 16 (R): H 8.567 8.567 8.367 0.200 RESID 17 (V): N 118.523 118.523 120.295 -1.772 RESID 17 (V): HA 3.865 3.865 3.594 0.271 RESID 17 (V): C 174.213 174.213 177.807 -3.594 RESID 17 (V): CA 65.550 65.550 66.911 -1.361 RESID 17 (V): CB 32.171 32.171 31.226 0.945 RESID 17 (V): H 8.430 8.430 8.163 0.267 RESID 18 (E): N 120.170 120.170 119.759 0.411 RESID 18 (E): HA 4.212 4.212 3.859 0.353 RESID 18 (E): C 175.758 175.758 178.523 -2.765 RESID 18 (E): CA 58.488 58.488 59.774 -1.286 RESID 18 (E): CB 29.360 29.360 29.187 0.173 RESID 18 (E): H 7.423 7.423 7.668 -0.245 RESID 19 (D): N 121.273 121.273 120.155 1.118 RESID 19 (D): HA 4.384 4.384 4.378 0.006 RESID 19 (D): C 177.016 177.016 178.547 -1.531 RESID 19 (D): CA 56.900 56.900 57.048 -0.148 RESID 19 (D): CB 41.884 41.884 40.580 1.304 RESID 19 (D): H 7.955 7.955 7.683 0.272 RESID 20 (V): N 119.523 119.523 120.409 -0.886 RESID 20 (V): HA 3.232 3.232 3.558 -0.326 RESID 20 (V): C 173.876 173.876 177.969 -4.093 RESID 20 (V): CA 66.128 66.128 66.620 -0.492 RESID 20 (V): CB 31.099 31.099 31.617 -0.518 RESID 20 (V): H 7.818 7.818 8.373 -0.555 RESID 21 (R): N 120.310 120.310 120.300 0.010 RESID 21 (R): HA 3.803 3.803 4.020 -0.217 RESID 21 (R): CA 59.934 59.934 59.815 0.119 RESID 21 (R): CB 30.076 30.076 30.142 -0.066 RESID 21 (R): H 8.037 8.037 7.961 0.076 RESID 22 (L): N 118.660 118.660 120.636 -1.976 RESID 22 (L): HA 4.094 4.094 3.948 0.146 RESID 22 (L): C 177.626 177.626 179.377 -1.751 RESID 22 (L): CA 57.738 57.738 58.596 -0.858 RESID 22 (L): CB 42.222 42.222 41.670 0.552 RESID 22 (L): H 8.050 8.050 8.185 -0.135 RESID 23 (I): N 122.825 122.825 119.123 3.702 RESID 23 (I): HA 4.122 4.122 3.583 0.538 RESID 23 (I): C 176.226 176.226 178.109 -1.883 RESID 23 (I): CA 61.243 61.243 63.916 -2.673 RESID 23 (I): CB 38.268 38.268 36.840 1.427 RESID 23 (I): H 8.390 8.390 8.326 0.064 RESID 24 (R): N 122.365 122.365 120.352 2.013 RESID 24 (R): HA 4.017 4.017 3.922 0.095 RESID 24 (R): CA 57.684 57.684 57.927 -0.243 RESID 24 (R): CB 28.817 28.817 29.605 -0.788 RESID 24 (R): H 8.540 8.540 8.239 0.301 RESID 25 (E): N 118.383 118.383 116.931 1.452 RESID 25 (E): HA 4.044 4.044 4.088 -0.044 RESID 25 (E): CA 58.680 58.680 58.599 0.081 RESID 25 (E): CB 29.850 29.850 29.512 0.338 RESID 25 (E): H 7.287 7.287 8.093 -0.806 RESID 26 (Q): N 117.165 117.165 116.329 0.836 RESID 26 (Q): HA 3.948 3.948 4.139 -0.191 RESID 26 (Q): C 176.221 176.221 176.907 -0.686 RESID 26 (Q): CA 57.638 57.638 57.074 0.564 RESID 26 (Q): CB 30.320 30.320 29.604 0.716 RESID 26 (Q): H 7.423 7.423 7.467 -0.044 RESID 27 (H): N 117.140 117.140 118.053 -0.913 RESID 27 (H): HA 4.866 4.866 4.980 -0.114 RESID 27 (H): CA 53.305 53.305 52.511 0.794 RESID 27 (H): CB 30.917 30.917 29.875 1.042 RESID 27 (H): H 8.254 8.254 7.956 0.298 RESID 28 (P): HA 4.609 4.609 4.432 0.177 RESID 28 (P): CA 64.881 64.881 64.622 0.259 RESID 28 (P): CB 32.554 32.554 32.183 0.371 RESID 29 (T): N 107.339 107.339 109.240 -1.901 RESID 29 (T): HA 4.644 4.644 4.160 0.484 RESID 29 (T): C 172.933 172.933 174.341 -1.408 RESID 29 (T): CA 60.600 60.600 62.982 -2.382 RESID 29 (T): CB 68.520 68.520 68.726 -0.206 RESID 29 (T): H 7.764 7.764 8.358 -0.594 RESID 30 (K): N 118.273 118.273 119.926 -1.653 RESID 30 (K): HA 4.926 4.926 5.037 -0.111 RESID 30 (K): C 175.010 175.010 174.685 0.325 RESID 30 (K): CA 53.740 53.740 54.444 -0.704 RESID 30 (K): CB 36.445 36.445 36.379 0.066 RESID 30 (K): H 7.478 7.478 7.538 -0.060 RESID 31 (I): N 123.498 123.498 122.767 0.731 RESID 31 (I): HA 4.139 4.139 4.365 -0.226 RESID 31 (I): CA 54.669 54.669 56.561 -1.892 RESID 31 (I): CB 38.427 38.427 37.621 0.806 RESID 31 (I): H 9.235 9.235 8.850 0.385 RESID 32 (P): HA 5.212 5.212 4.393 0.819 RESID 32 (P): C 174.832 174.832 175.483 -0.651 RESID 32 (P): CA 61.678 61.678 62.808 -1.130 RESID 32 (P): CB 30.993 30.993 31.559 -0.567 RESID 33 (V): N 124.964 124.964 124.386 0.578 RESID 33 (V): HA 5.234 5.234 4.930 0.304 RESID 33 (V): CA 59.611 59.611 60.877 -1.266 RESID 33 (V): CB 35.711 35.711 35.242 0.469 RESID 33 (V): H 9.289 9.289 8.778 0.511 RESID 34 (I): N 127.908 127.908 125.797 2.111 RESID 34 (I): HA 4.742 4.742 4.117 0.625 RESID 34 (I): CA 56.330 56.330 58.630 -2.300 RESID 34 (I): CB 36.629 36.629 38.441 -1.812 RESID 34 (I): H 8.594 8.594 8.567 0.027 RESID 35 (I): N 125.405 125.405 127.009 -1.604 RESID 35 (I): HA 4.879 4.879 5.106 -0.227 RESID 35 (I): C 176.126 176.126 173.964 2.162 RESID 35 (I): CA 60.923 60.923 59.258 1.665 RESID 35 (I): CB 38.968 38.968 40.650 -1.682 RESID 35 (I): H 8.545 8.545 8.425 0.120 RESID 36 (E): N 124.153 124.153 128.397 -4.244 RESID 36 (E): HA 4.789 4.789 4.917 -0.128 RESID 36 (E): C 173.645 173.645 175.461 -1.816 RESID 36 (E): CA 54.282 54.282 54.501 -0.219 RESID 36 (E): CB 35.401 35.401 33.944 1.458 RESID 36 (E): H 8.363 8.363 8.636 -0.273 RESID 37 (R): N 123.957 123.957 127.671 -3.714 RESID 37 (R): HA 2.804 2.804 4.481 -1.677 RESID 37 (R): C 176.456 176.456 176.458 -0.002 RESID 37 (R): CA 56.120 56.120 56.794 -0.674 RESID 37 (R): CB 31.500 31.500 30.967 0.533 RESID 37 (R): H 8.853 8.853 8.965 -0.112 RESID 38 (Y): N 129.636 129.636 128.031 1.605 RESID 38 (Y): HA 4.311 4.311 4.348 -0.037 RESID 38 (Y): CA 57.907 57.907 59.520 -1.613 RESID 38 (Y): CB 39.567 39.567 39.594 -0.027 RESID 38 (Y): H 8.663 8.663 8.633 0.030 RESID 39 (K): N 130.772 130.772 125.629 5.143 RESID 39 (K): HA 3.848 3.848 3.784 0.064 RESID 39 (K): CA 58.986 58.986 58.918 0.068 RESID 39 (K): CB 31.777 31.777 31.907 -0.130 RESID 39 (K): H 8.389 8.389 8.183 0.206 RESID 40 (G): N 106.013 106.013 102.061 3.952 RESID 40 (G): C 173.407 173.407 174.320 -0.913 RESID 40 (G): CA 44.796 44.796 44.746 0.050 RESID 40 (G): H 5.643 5.643 6.597 -0.954 RESID 41 (E): N 123.519 123.519 119.936 3.583 RESID 41 (E): HA 4.265 4.265 4.490 -0.225 RESID 41 (E): C 176.231 176.231 175.708 0.523 RESID 41 (E): CA 56.365 56.365 55.721 0.644 RESID 41 (E): CB 31.077 31.077 31.372 -0.295 RESID 41 (E): H 7.464 7.464 7.057 0.407 RESID 42 (K): N 124.405 124.405 125.072 -0.667 RESID 42 (K): HA 4.669 4.669 4.420 0.249 RESID 42 (K): C 177.170 177.170 177.159 0.011 RESID 42 (K): CA 55.750 55.750 55.624 0.126 RESID 42 (K): CB 34.929 34.929 31.768 3.161 RESID 42 (K): H 8.895 8.895 8.543 0.352 RESID 43 (Q): N 119.903 119.903 118.471 1.432 RESID 43 (Q): HA 4.541 4.541 4.081 0.460 RESID 43 (Q): C 177.260 177.260 176.166 1.094 RESID 43 (Q): CA 57.566 57.566 57.760 -0.194 RESID 43 (Q): CB 30.620 30.620 28.763 1.857 RESID 43 (Q): H 8.459 8.459 8.260 0.199 RESID 44 (L): N 121.272 121.272 119.835 1.437 RESID 44 (L): HA 4.726 4.726 4.592 0.134 RESID 44 (L): CA 53.165 53.165 52.299 0.866 RESID 44 (L): CB 43.444 43.444 41.397 2.047 RESID 44 (L): H 9.002 9.002 8.091 0.911 RESID 45 (P): HA 4.722 4.722 4.577 0.145 RESID 45 (P): CA 62.169 62.169 63.085 -0.916 RESID 45 (P): CB 32.722 32.722 32.218 0.504 RESID 46 (V): N 118.403 118.403 125.827 -7.424 RESID 46 (V): HA 4.009 4.009 4.344 -0.335 RESID 46 (V): C 173.416 173.416 175.044 -1.628 RESID 46 (V): CA 62.413 62.413 61.151 1.262 RESID 46 (V): CB 33.087 33.087 31.660 1.427 RESID 46 (V): H 8.349 8.349 8.642 -0.293 RESID 47 (L): N 128.653 128.653 122.837 5.816 RESID 47 (L): HA 4.452 4.452 4.302 0.150 RESID 47 (L): CA 54.758 54.758 56.186 -1.428 RESID 47 (L): CB 44.076 44.076 42.037 2.039 RESID 47 (L): H 8.064 8.064 7.699 0.365 RESID 48 (D): N 121.042 121.042 121.685 -0.643 RESID 48 (D): HA 4.347 4.347 4.379 -0.032 RESID 48 (D): CA 55.600 55.600 57.261 -1.661 RESID 48 (D): CB 40.407 40.407 39.936 0.471 RESID 48 (D): H 8.649 8.649 8.937 -0.288 RESID 49 (K): N 118.877 118.877 119.243 -0.366 RESID 49 (K): HA 4.541 4.541 4.567 -0.026 RESID 49 (K): C 179.744 179.744 176.016 3.728 RESID 49 (K): CA 54.099 54.099 55.731 -1.632 RESID 49 (K): CB 35.378 35.378 33.694 1.684 RESID 49 (K): H 7.287 7.287 7.853 -0.566 RESID 50 (T): N 114.691 114.691 111.357 3.334 RESID 50 (T): HA 4.628 4.628 4.752 -0.124 RESID 50 (T): CA 63.920 63.920 61.177 2.743 RESID 50 (T): CB 71.365 71.365 70.626 0.739 RESID 50 (T): H 8.064 8.064 8.498 -0.434 RESID 51 (K): N 120.273 120.273 120.281 -0.008 RESID 51 (K): HA 4.570 4.570 4.460 0.110 RESID 51 (K): CA 54.997 54.997 55.124 -0.127 RESID 51 (K): CB 32.700 32.700 35.946 -3.246 RESID 51 (K): H 7.192 7.192 7.194 -0.002 RESID 52 (F): N 121.816 121.816 116.860 4.956 RESID 52 (F): HA 5.503 5.503 4.829 0.674 RESID 52 (F): CA 56.104 56.104 56.572 -0.468 RESID 52 (F): CB 43.188 43.188 41.347 1.841 RESID 52 (F): H 9.466 9.466 8.652 0.814 RESID 53 (L): N 120.846 120.846 124.164 -3.318 RESID 53 (L): HA 5.135 5.135 4.789 0.346 RESID 53 (L): C 175.042 175.042 176.649 -1.607 RESID 53 (L): CA 52.916 52.916 54.074 -1.158 RESID 53 (L): CB 45.242 45.242 42.745 2.497 RESID 53 (L): H 8.608 8.608 8.494 0.114 RESID 54 (V): N 123.773 123.773 124.736 -0.963 RESID 54 (V): HA 4.755 4.755 4.622 0.133 RESID 54 (V): CA 58.622 58.622 58.340 0.282 RESID 54 (V): CB 35.150 35.150 34.666 0.484 RESID 54 (V): H 8.801 8.801 8.834 -0.033 RESID 55 (P): HA 4.435 4.435 4.836 -0.401 RESID 55 (P): C 176.427 176.427 178.144 -1.717 RESID 55 (P): CA 64.298 64.298 62.221 2.077 RESID 55 (P): CB 32.822 32.822 32.951 -0.129 RESID 56 (D): N 121.214 121.214 123.519 -2.305 RESID 56 (D): HA 3.880 3.880 4.256 -0.376 RESID 56 (D): CA 56.742 56.742 57.593 -0.851 RESID 56 (D): CB 40.481 40.481 40.851 -0.370 RESID 56 (D): H 8.336 8.336 8.188 0.148 RESID 57 (H): N 114.277 114.277 117.786 -3.509 RESID 57 (H): HA 4.772 4.772 4.373 0.399 RESID 57 (H): C 174.806 174.806 175.656 -0.850 RESID 57 (H): CA 55.688 55.688 57.684 -1.996 RESID 57 (H): CB 30.450 30.450 29.878 0.572 RESID 57 (H): H 7.464 7.464 8.317 -0.853 RESID 58 (V): N 123.531 123.531 120.781 2.750 RESID 58 (V): HA 3.909 3.909 3.906 0.003 RESID 58 (V): C 177.148 177.148 175.058 2.090 RESID 58 (V): CA 62.900 62.900 63.015 -0.115 RESID 58 (V): CB 32.320 32.320 31.548 0.772 RESID 58 (V): H 7.261 7.261 7.836 -0.575 RESID 59 (N): N 124.147 124.147 124.912 -0.765 RESID 59 (N): HA 5.174 5.174 5.006 0.168 RESID 59 (N): C 175.176 175.176 175.941 -0.765 RESID 59 (N): CA 51.374 51.374 51.517 -0.143 RESID 59 (N): CB 40.038 40.038 39.962 0.076 RESID 59 (N): H 8.819 8.819 8.196 0.623 RESID 60 (M): N 117.583 117.583 119.701 -2.118 RESID 60 (M): HA 4.425 4.425 4.162 0.263 RESID 60 (M): CA 57.271 57.271 58.530 -1.259 RESID 60 (M): CB 30.063 30.063 32.793 -2.730 RESID 60 (M): H 8.023 8.023 8.267 -0.244 RESID 61 (S): N 115.027 115.027 115.101 -0.074 RESID 61 (S): HA 4.138 4.138 4.249 -0.111 RESID 61 (S): C 178.809 178.809 176.868 1.941 RESID 61 (S): CA 61.553 61.553 60.729 0.824 RESID 61 (S): CB 62.581 62.581 62.897 -0.316 RESID 61 (S): H 8.350 8.350 8.023 0.327 RESID 62 (E): N 123.657 123.657 123.174 0.483 RESID 62 (E): HA 3.979 3.979 4.060 -0.081 RESID 62 (E): C 176.456 176.456 178.283 -1.827 RESID 62 (E): CA 58.726 58.726 58.657 0.069 RESID 62 (E): CB 29.700 29.700 29.346 0.354 RESID 62 (E): H 7.994 7.994 8.147 -0.153 RESID 63 (L): N 121.225 121.225 121.123 0.102 RESID 63 (L): HA 3.949 3.949 3.884 0.065 RESID 63 (L): C 178.113 178.113 178.699 -0.586 RESID 63 (L): CA 57.860 57.860 58.055 -0.195 RESID 63 (L): CB 41.526 41.526 41.650 -0.124 RESID 63 (L): H 8.223 8.223 8.150 0.073 RESID 64 (I): N 119.273 119.273 119.449 -0.176 RESID 64 (I): HA 3.375 3.375 3.630 -0.255 RESID 64 (I): CA 66.723 66.723 66.003 0.720 RESID 64 (I): CB 38.161 38.161 37.626 0.535 RESID 64 (I): H 8.301 8.301 8.227 0.074 RESID 65 (K): N 119.143 119.143 120.434 -1.291 RESID 65 (K): HA 3.703 3.703 3.982 -0.279 RESID 65 (K): C 173.869 173.869 179.210 -5.341 RESID 65 (K): CA 60.451 60.451 59.812 0.639 RESID 65 (K): CB 32.300 32.300 32.432 -0.132 RESID 65 (K): H 7.300 7.300 7.734 -0.434 RESID 66 (I): N 120.527 120.527 120.648 -0.121 RESID 66 (I): HA 3.541 3.541 3.748 -0.207 RESID 66 (I): C 176.459 176.459 177.215 -0.756 RESID 66 (I): CA 65.290 65.290 64.067 1.222 RESID 66 (I): CB 38.254 38.254 37.496 0.758 RESID 66 (I): H 8.048 8.048 8.061 -0.013 RESID 67 (I): N 121.527 121.527 121.066 0.461 RESID 67 (I): HA 3.336 3.336 3.605 -0.269 RESID 67 (I): C 178.102 178.102 178.145 -0.043 RESID 67 (I): CA 63.952 63.952 64.222 -0.270 RESID 67 (I): CB 35.891 35.891 36.555 -0.664 RESID 67 (I): H 8.308 8.308 7.942 0.366 RESID 68 (R): N 119.384 119.384 119.303 0.081 RESID 68 (R): HA 2.970 2.970 3.689 -0.719 RESID 68 (R): C 172.723 172.723 178.073 -5.350 RESID 68 (R): CA 60.704 60.704 58.361 2.343 RESID 68 (R): CB 30.320 30.320 29.244 1.077 RESID 68 (R): H 8.336 8.336 8.596 -0.260 RESID 69 (R): N 117.648 117.648 119.144 -1.496 RESID 69 (R): HA 4.138 4.138 4.059 0.079 RESID 69 (R): C 172.480 172.480 177.962 -5.482 RESID 69 (R): CA 58.645 58.645 58.665 -0.020 RESID 69 (R): CB 29.779 29.779 30.182 -0.403 RESID 69 (R): H 7.432 7.432 7.631 -0.199 RESID 70 (R): N 124.006 124.006 117.933 6.073 RESID 70 (R): HA 4.074 4.074 4.202 -0.128 RESID 70 (R): C 178.799 178.799 177.404 1.395 RESID 70 (R): CA 58.385 58.385 57.280 1.105 RESID 70 (R): CB 30.043 30.043 30.757 -0.714 RESID 70 (R): H 8.212 8.212 7.972 0.240 RESID 71 (L): N 117.764 117.764 119.545 -1.781 RESID 71 (L): HA 4.085 4.085 4.396 -0.311 RESID 71 (L): CA 55.063 55.063 54.150 0.913 RESID 71 (L): CB 43.100 43.100 42.391 0.709 RESID 71 (L): H 7.750 7.750 8.022 -0.272 RESID 72 (Q): N 115.522 115.522 121.804 -6.282 RESID 72 (Q): HA 3.839 3.839 4.202 -0.363 RESID 72 (Q): C 175.744 175.744 175.294 0.450 RESID 72 (Q): CA 56.409 56.409 56.005 0.404 RESID 72 (Q): CB 25.959 25.959 27.191 -1.232 RESID 72 (Q): H 7.751 7.751 8.638 -0.887 RESID 73 (L): N 115.900 115.900 121.362 -5.462 RESID 73 (L): HA 4.254 4.254 4.344 -0.090 RESID 73 (L): C 178.568 178.568 176.440 2.128 RESID 73 (L): CA 54.468 54.468 54.830 -0.362 RESID 73 (L): CB 42.050 42.050 42.601 -0.551 RESID 73 (L): H 7.573 7.573 7.622 -0.049 RESID 74 (N): N 122.154 122.154 117.857 4.297 RESID 74 (N): HA 4.684 4.684 4.763 -0.079 RESID 74 (N): C 174.122 174.122 175.931 -1.809 RESID 74 (N): CA 52.724 52.724 52.552 0.172 RESID 74 (N): CB 39.579 39.579 40.979 -1.400 RESID 74 (N): H 8.949 8.949 8.147 0.802 RESID 75 (A): N 124.274 124.274 124.771 -0.497 RESID 75 (A): HA 3.972 3.972 4.180 -0.208 RESID 75 (A): C 178.113 178.113 178.172 -0.059 RESID 75 (A): CA 54.900 54.900 54.266 0.634 RESID 75 (A): CB 18.708 18.708 18.824 -0.116 RESID 75 (A): H 8.690 8.690 8.732 -0.042 RESID 76 (N): N 112.911 112.911 115.170 -2.259 RESID 76 (N): HA 4.589 4.589 4.647 -0.058 RESID 76 (N): C 175.515 175.515 175.663 -0.148 RESID 76 (N): CA 53.276 53.276 54.304 -1.028 RESID 76 (N): CB 38.343 38.343 38.978 -0.636 RESID 76 (N): H 8.340 8.340 8.360 -0.020 RESID 77 (Q): N 121.144 121.144 119.271 1.873 RESID 77 (Q): HA 4.287 4.287 4.496 -0.209 RESID 77 (Q): C 175.053 175.053 175.079 -0.026 RESID 77 (Q): CA 55.856 55.856 54.645 1.211 RESID 77 (Q): CB 30.320 30.320 29.246 1.074 RESID 77 (Q): H 7.546 7.546 7.725 -0.179 RESID 78 (A): N 131.146 131.146 126.815 4.331 RESID 78 (A): HA 4.179 4.179 4.375 -0.196 RESID 78 (A): C 176.453 176.453 176.187 0.266 RESID 78 (A): CA 52.852 52.852 52.142 0.710 RESID 78 (A): CB 20.074 20.074 19.751 0.323 RESID 78 (A): H 8.730 8.730 8.439 0.291 RESID 79 (F): N 119.860 119.860 124.487 -4.627 RESID 79 (F): HA 4.453 4.453 5.162 -0.709 RESID 79 (F): C 171.834 171.834 173.019 -1.185 RESID 79 (F): CA 59.115 59.115 57.145 1.970 RESID 79 (F): CB 42.246 42.246 42.431 -0.185 RESID 79 (F): H 7.601 7.601 8.130 -0.529 RESID 80 (F): N 126.800 126.800 124.225 2.575 RESID 80 (F): HA 4.396 4.396 4.369 0.027 RESID 80 (F): C 173.169 173.169 173.405 -0.236 RESID 80 (F): CA 56.859 56.859 56.764 0.095 RESID 80 (F): CB 41.946 41.946 43.760 -1.814 RESID 80 (F): H 8.504 8.504 9.110 -0.606 RESID 81 (L): N 122.590 122.590 123.447 -0.857 RESID 81 (L): HA 4.902 4.902 4.622 0.280 RESID 81 (L): CA 53.108 53.108 54.044 -0.936 RESID 81 (L): CB 45.781 45.781 41.857 3.924 RESID 81 (L): H 8.159 8.159 8.510 -0.351 RESID 82 (L): N 126.414 126.414 125.586 0.828 RESID 82 (L): HA 4.807 4.807 4.433 0.374 RESID 82 (L): C 174.204 174.204 176.765 -2.561 RESID 82 (L): CA 54.200 54.200 54.306 -0.106 RESID 82 (L): CB 43.650 43.650 41.115 2.535 RESID 82 (L): H 9.347 9.347 9.073 0.274 RESID 83 (V): N 123.910 123.910 126.314 -2.404 RESID 83 (V): HA 4.466 4.466 4.249 0.217 RESID 83 (V): C 175.891 175.891 176.246 -0.355 RESID 83 (V): CA 61.339 61.339 62.870 -1.531 RESID 83 (V): CB 34.013 34.013 32.482 1.531 RESID 83 (V): H 8.676 8.676 8.222 0.454 RESID 84 (N): N 127.149 127.149 128.720 -1.571 RESID 84 (N): HA 4.384 4.384 4.523 -0.139 RESID 84 (N): CA 54.494 54.494 54.168 0.326 RESID 84 (N): CB 37.933 37.933 37.692 0.241 RESID 84 (N): H 9.630 9.630 9.360 0.270 RESID 85 (G): N 101.905 101.905 103.195 -1.290 RESID 85 (G): C 175.112 175.112 172.598 2.514 RESID 85 (G): CA 45.624 45.624 45.424 0.200 RESID 85 (G): H 8.670 8.670 8.157 0.513 RESID 86 (H): N 117.905 117.905 118.843 -0.938 RESID 86 (H): HA 5.039 5.039 4.860 0.179 RESID 86 (H): CA 53.890 53.890 54.155 -0.265 RESID 86 (H): CB 30.888 30.888 33.047 -2.159 RESID 86 (H): H 7.927 7.927 7.711 0.216 RESID 87 (S): N 118.646 118.646 117.816 0.830 RESID 87 (S): HA 4.397 4.397 4.230 0.167 RESID 87 (S): C 175.275 175.275 174.511 0.764 RESID 87 (S): CA 58.414 58.414 58.406 0.008 RESID 87 (S): CB 63.772 63.772 63.496 0.276 RESID 87 (S): H 8.927 8.927 7.685 1.242 RESID 88 (M): N 126.013 126.013 125.926 0.087 RESID 88 (M): HA 4.851 4.851 4.710 0.141 RESID 88 (M): C 178.796 178.796 176.542 2.254 RESID 88 (M): CA 54.727 54.727 55.175 -0.447 RESID 88 (M): CB 33.309 33.309 33.416 -0.107 RESID 88 (M): H 9.088 9.088 8.992 0.096 RESID 89 (V): N 121.153 121.153 120.225 0.928 RESID 89 (V): HA 4.057 4.057 3.726 0.331 RESID 89 (V): C 176.695 176.695 176.346 0.349 RESID 89 (V): CA 63.592 63.592 66.023 -2.431 RESID 89 (V): CB 32.422 32.422 31.227 1.195 RESID 89 (V): H 8.144 8.144 7.492 0.652 RESID 90 (S): N 116.778 116.778 113.108 3.670 RESID 90 (S): HA 4.561 4.561 4.379 0.182 RESID 90 (S): C 173.898 173.898 175.025 -1.127 RESID 90 (S): CA 57.895 57.895 58.285 -0.390 RESID 90 (S): CB 63.133 63.133 63.240 -0.107 RESID 90 (S): H 8.322 8.322 8.140 0.182 RESID 91 (V): N 120.735 120.735 124.207 -3.472 RESID 91 (V): HA 4.286 4.286 4.075 0.211 RESID 91 (V): CA 62.846 62.846 62.664 0.182 RESID 91 (V): CB 32.069 32.069 32.549 -0.480 RESID 91 (V): H 8.036 8.036 7.491 0.545 RESID 92 (S): N 118.146 118.146 121.573 -3.427 RESID 92 (S): HA 4.549 4.549 4.426 0.123 RESID 92 (S): CA 57.813 57.813 58.718 -0.905 RESID 92 (S): CB 63.488 63.488 63.333 0.155 RESID 92 (S): H 8.470 8.470 8.668 -0.199 RESID 93 (T): N 119.747 119.747 119.507 0.240 RESID 93 (T): HA 4.467 4.467 4.512 -0.045 RESID 93 (T): CA 61.005 61.005 60.327 0.678 RESID 93 (T): CB 70.592 70.592 69.371 1.221 RESID 93 (T): H 7.382 7.382 7.566 -0.184 RESID 94 (P): HA 4.424 4.424 4.364 0.060 RESID 94 (P): CA 63.060 63.060 63.583 -0.522 RESID 94 (P): CB 32.798 32.798 32.339 0.459 RESID 95 (I): N 124.894 124.894 123.565 1.329 RESID 95 (I): HA 3.984 3.984 3.893 0.091 RESID 95 (I): CA 63.963 63.963 62.765 1.198 RESID 95 (I): CB 38.200 38.200 38.220 -0.020 RESID 95 (I): H 9.358 9.358 8.696 0.662 RESID 96 (S): N 117.523 117.523 115.310 2.213 RESID 96 (S): HA 4.004 4.004 4.334 -0.330 RESID 96 (S): CA 61.700 61.700 61.864 -0.163 RESID 96 (S): CB 61.400 61.400 62.772 -1.372 RESID 96 (S): H 8.202 8.202 8.588 -0.386 RESID 97 (E): N 123.657 123.657 122.745 0.912 RESID 97 (E): HA 4.282 4.282 4.255 0.027 RESID 97 (E): CA 58.700 58.700 58.762 -0.062 RESID 97 (E): CB 29.800 29.800 29.347 0.453 RESID 97 (E): H 7.301 7.301 7.796 -0.495 RESID 98 (V): N 121.907 121.907 120.638 1.269 RESID 98 (V): HA 3.797 3.797 3.748 0.049 RESID 98 (V): CA 65.949 65.949 66.445 -0.496 RESID 98 (V): CB 32.186 32.186 31.096 1.089 RESID 98 (V): H 7.410 7.410 8.311 -0.901 RESID 99 (Y): N 119.526 119.526 121.823 -2.297 RESID 99 (Y): HA 4.016 4.016 4.039 -0.023 RESID 99 (Y): C 175.741 175.741 177.087 -1.346 RESID 99 (Y): CA 62.229 62.229 62.016 0.213 RESID 99 (Y): CB 38.967 38.967 38.556 0.411 RESID 99 (Y): H 9.071 9.071 8.577 0.494 RESID 100 (E): N 114.405 114.405 118.543 -4.138 RESID 100 (E): HA 3.850 3.850 3.615 0.235 RESID 100 (E): C 178.094 178.094 178.485 -0.391 RESID 100 (E): CA 58.920 58.920 58.465 0.455 RESID 100 (E): CB 29.481 29.481 28.927 0.554 RESID 100 (E): H 7.342 7.342 8.214 -0.872 RESID 101 (S): N 109.656 109.656 114.656 -5.000 RESID 101 (S): HA 4.529 4.529 4.312 0.217 RESID 101 (S): C 176.681 176.681 175.527 1.154 RESID 101 (S): CA 60.313 60.313 60.871 -0.558 RESID 101 (S): CB 64.703 64.703 63.886 0.817 RESID 101 (S): H 7.410 7.410 7.707 -0.297 RESID 102 (E): N 117.283 117.283 118.026 -0.743 RESID 102 (E): HA 4.721 4.721 4.627 0.094 RESID 102 (E): CA 55.592 55.592 55.191 0.401 RESID 102 (E): CB 30.564 30.564 30.144 0.420 RESID 102 (E): H 8.500 8.500 7.864 0.636 RESID 103 (K): N 118.772 118.772 119.913 -1.141 RESID 103 (K): HA 4.179 4.179 4.388 -0.209 RESID 103 (K): C 175.032 175.032 176.695 -1.663 RESID 103 (K): CA 57.154 57.154 56.525 0.629 RESID 103 (K): CB 32.238 32.238 31.808 0.430 RESID 103 (K): H 7.777 7.777 7.613 0.164 RESID 104 (D): N 124.024 124.024 125.377 -1.353 RESID 104 (D): HA 5.032 5.032 4.609 0.423 RESID 104 (D): C 177.548 177.548 177.377 0.171 RESID 104 (D): CA 53.882 53.882 53.849 0.033 RESID 104 (D): CB 43.420 43.420 42.706 0.714 RESID 104 (D): H 9.030 9.030 8.531 0.499 RESID 105 (E): N 125.669 125.669 119.911 5.758 RESID 105 (E): HA 4.179 4.179 4.123 0.056 RESID 105 (E): CA 59.526 59.526 58.481 1.045 RESID 105 (E): CB 30.036 30.036 29.931 0.105 RESID 105 (E): H 8.894 8.894 8.731 0.163 RESID 106 (D): N 119.257 119.257 115.341 3.916 RESID 106 (D): HA 4.180 4.180 4.892 -0.712 RESID 106 (D): C 176.018 176.018 176.476 -0.458 RESID 106 (D): CA 54.750 54.750 54.306 0.444 RESID 106 (D): CB 40.250 40.250 44.315 -4.065 RESID 106 (D): H 9.838 9.838 8.322 1.516 RESID 107 (G): N 106.307 106.307 109.145 -2.838 RESID 107 (G): CA 45.125 45.125 44.337 0.787 RESID 107 (G): H 7.945 7.945 8.656 -0.711 RESID 108 (F): N 124.389 124.389 118.231 6.158 RESID 108 (F): HA 4.670 4.670 4.655 0.015 RESID 108 (F): C 179.501 179.501 175.556 3.945 RESID 108 (F): CA 60.288 60.288 61.165 -0.877 RESID 108 (F): CB 40.506 40.506 39.613 0.893 RESID 108 (F): H 9.739 9.739 8.567 1.172 RESID 109 (L): N 120.814 120.814 114.862 5.952 RESID 109 (L): HA 5.038 5.038 4.954 0.084 RESID 109 (L): CA 53.479 53.479 54.186 -0.707 RESID 109 (L): CB 45.197 45.197 46.291 -1.094 RESID 109 (L): H 7.968 7.968 7.821 0.147 RESID 110 (Y): N 127.403 127.403 123.319 4.084 RESID 110 (Y): HA 4.907 4.907 5.270 -0.363 RESID 110 (Y): CA 59.259 59.259 56.958 2.301 RESID 110 (Y): CB 39.469 39.469 42.028 -2.559 RESID 110 (Y): H 9.349 9.349 9.172 0.177 RESID 111 (M): N 120.344 120.344 121.525 -1.181 RESID 111 (M): HA 5.543 5.543 5.124 0.419 RESID 111 (M): CA 54.341 54.341 54.687 -0.346 RESID 111 (M): CB 36.894 36.894 36.129 0.765 RESID 111 (M): H 9.575 9.575 9.160 0.415 RESID 112 (V): N 121.026 121.026 124.692 -3.666 RESID 112 (V): HA 5.938 5.938 4.755 1.183 RESID 112 (V): C 176.696 176.696 175.675 1.021 RESID 112 (V): CA 59.068 59.068 61.909 -2.841 RESID 112 (V): CB 36.180 36.180 32.058 4.122 RESID 112 (V): H 8.730 8.730 9.103 -0.373 RESID 113 (Y): N 119.995 119.995 131.066 -11.071 RESID 113 (Y): HA 6.143 6.143 5.381 0.762 RESID 113 (Y): C 173.533 173.533 173.946 -0.413 RESID 113 (Y): CA 54.165 54.165 56.116 -1.951 RESID 113 (Y): CB 43.667 43.667 39.061 4.606 RESID 113 (Y): H 8.172 8.172 9.233 -1.061 RESID 114 (A): N 120.454 120.454 130.578 -10.124 RESID 114 (A): HA 4.750 4.750 4.990 -0.240 RESID 114 (A): C 176.007 176.007 176.153 -0.146 RESID 114 (A): CA 51.356 51.356 50.823 0.533 RESID 114 (A): CB 24.623 24.623 22.519 2.104 RESID 114 (A): H 8.499 8.499 8.935 -0.436 RESID 115 (S): N 115.279 115.279 113.857 1.422 RESID 115 (S): HA 4.505 4.505 4.862 -0.357 RESID 115 (S): C 172.860 172.860 174.461 -1.601 RESID 115 (S): CA 58.837 58.837 58.995 -0.158 RESID 115 (S): CB 63.798 63.798 63.679 0.119 RESID 115 (S): H 9.823 9.823 8.844 0.979 RESID 116 (Q): N 117.398 117.398 119.116 -1.718 RESID 116 (Q): HA 4.453 4.453 4.433 0.020 RESID 116 (Q): C 173.181 173.181 175.005 -1.824 RESID 116 (Q): CA 54.024 54.024 54.975 -0.951 RESID 116 (Q): CB 32.179 32.179 30.535 1.644 RESID 116 (Q): H 7.165 7.165 7.551 -0.386 RESID 117 (E): N 118.885 118.885 119.945 -1.060 RESID 117 (E): HA 3.224 3.224 2.490 0.734 RESID 117 (E): C 175.451 175.451 175.361 0.090 RESID 117 (E): CA 56.917 56.917 57.376 -0.459 RESID 117 (E): CB 30.206 30.206 29.501 0.705 RESID 117 (E): H 7.873 7.873 8.261 -0.388 RESID 118 (T): N 110.883 110.883 107.914 2.969 RESID 118 (T): HA 4.074 4.074 4.030 0.044 RESID 118 (T): C 173.234 173.234 173.843 -0.609 RESID 118 (T): CA 60.300 60.300 60.702 -0.402 RESID 118 (T): CB 70.118 70.118 69.560 0.558 RESID 118 (T): H 6.988 6.988 7.105 -0.117 RESID 119 (F): N 122.773 122.773 123.104 -0.331 RESID 119 (F): HA 4.397 4.397 4.585 -0.188 RESID 119 (F): C 175.045 175.045 176.607 -1.562 RESID 119 (F): CA 56.810 56.810 57.535 -0.725 RESID 119 (F): CB 39.349 39.349 38.416 0.933 RESID 119 (F): H 8.122 8.122 8.184 -0.062 N HA C CA CB H RESID 3 (S): 1.262 0.052 -0.005 0.927 -0.185 0.688 RESID 4 (E): 2.473 0.103 0.064 -0.889 0.229 0.088 RESID 5 (K): -0.727 0.434 1.645 -0.917 2.035 -0.257 RESID 6 (T): 2.930 0.032 -0.331 -0.990 0.123 0.418 RESID 7 (F): 2.847 -0.300 ----- 3.371 0.403 1.153 RESID 8 (K): -4.809 -0.162 ----- 1.778 1.481 0.964 RESID 9 (Q): -1.471 0.043 -4.234 -0.857 1.141 -0.313 RESID 10 (R): 1.610 -0.249 ----- 1.136 -1.083 0.120 RESID 11 (R): 0.822 0.126 ----- -0.346 1.297 -0.308 RESID 12 (T): 0.498 -0.035 -0.728 1.175 0.825 0.528 RESID 13 (F): 1.153 -0.101 -0.855 0.429 0.739 0.285 RESID 14 (E): -0.303 0.015 ----- 0.471 0.163 0.019 RESID 15 (Q): 0.741 -0.041 -3.390 0.187 0.670 -0.211 RESID 16 (R): 2.330 0.096 ----- 2.033 0.645 0.200 RESID 17 (V): -1.772 0.271 -3.594 -1.361 0.945 0.267 RESID 18 (E): 0.411 0.353 -2.765 -1.286 0.173 -0.245 RESID 19 (D): 1.118 0.006 -1.531 -0.148 1.304 0.272 RESID 20 (V): -0.886 -0.326 -4.093 -0.492 -0.518 -0.555 RESID 21 (R): 0.010 -0.217 ----- 0.119 -0.066 0.076 RESID 22 (L): -1.976 0.146 -1.751 -0.858 0.552 -0.135 RESID 23 (I): 3.702 0.538 -1.883 -2.673 1.427 0.064 RESID 24 (R): 2.013 0.095 ----- -0.243 -0.788 0.301 RESID 25 (E): 1.452 -0.044 ----- 0.081 0.338 -0.806 RESID 26 (Q): 0.836 -0.191 -0.686 0.564 0.716 -0.044 RESID 27 (H): -0.913 -0.114 ----- 0.794 1.042 0.298 RESID 28 (P): ----- 0.177 ----- 0.259 0.371 ----- RESID 29 (T): -1.901 0.484 -1.408 -2.382 -0.206 -0.594 RESID 30 (K): -1.653 -0.111 0.325 -0.704 0.066 -0.060 RESID 31 (I): 0.731 -0.226 ----- -1.892 0.806 0.385 RESID 32 (P): ----- 0.819 -0.651 -1.130 -0.567 ----- RESID 33 (V): 0.578 0.304 ----- -1.266 0.469 0.511 RESID 34 (I): 2.111 0.625 ----- -2.300 -1.812 0.027 RESID 35 (I): -1.604 -0.227 2.162 1.665 -1.682 0.120 RESID 36 (E): -4.244 -0.128 -1.816 -0.219 1.458 -0.273 RESID 37 (R): -3.714 -1.677 -0.002 -0.674 0.533 -0.112 RESID 38 (Y): 1.605 -0.037 ----- -1.613 -0.027 0.030 RESID 39 (K): 5.143 0.064 ----- 0.068 -0.130 0.206 RESID 40 (G): 3.952 ----- -0.913 0.050 ----- -0.954 RESID 41 (E): 3.583 -0.225 0.523 0.644 -0.295 0.407 RESID 42 (K): -0.667 0.249 0.011 0.126 3.161 0.352 RESID 43 (Q): 1.432 0.460 1.094 -0.194 1.857 0.199 RESID 44 (L): 1.437 0.134 ----- 0.866 2.047 0.911 RESID 45 (P): ----- 0.145 ----- -0.916 0.504 ----- RESID 46 (V): -7.424 -0.335 -1.628 1.262 1.427 -0.293 RESID 47 (L): 5.816 0.150 ----- -1.428 2.039 0.365 RESID 48 (D): -0.643 -0.032 ----- -1.661 0.471 -0.288 RESID 49 (K): -0.366 -0.026 3.728 -1.632 1.684 -0.566 RESID 50 (T): 3.334 -0.124 ----- 2.743 0.739 -0.434 RESID 51 (K): -0.008 0.110 ----- -0.127 -3.246 -0.002 RESID 52 (F): 4.956 0.674 ----- -0.468 1.841 0.814 RESID 53 (L): -3.318 0.346 -1.607 -1.158 2.497 0.114 RESID 54 (V): -0.963 0.133 ----- 0.282 0.484 -0.033 RESID 55 (P): ----- -0.401 -1.717 2.077 -0.129 ----- RESID 56 (D): -2.305 -0.376 ----- -0.851 -0.370 0.148 RESID 57 (H): -3.509 0.399 -0.850 -1.996 0.572 -0.853 RESID 58 (V): 2.750 0.003 2.090 -0.115 0.772 -0.575 RESID 59 (N): -0.765 0.168 -0.765 -0.143 0.076 0.623 RESID 60 (M): -2.118 0.263 ----- -1.259 -2.730 -0.244 RESID 61 (S): -0.074 -0.111 1.941 0.824 -0.316 0.327 RESID 62 (E): 0.483 -0.081 -1.827 0.069 0.354 -0.153 RESID 63 (L): 0.102 0.065 -0.586 -0.195 -0.124 0.073 RESID 64 (I): -0.176 -0.255 ----- 0.720 0.535 0.074 RESID 65 (K): -1.291 -0.279 -5.341 0.639 -0.132 -0.434 RESID 66 (I): -0.121 -0.207 -0.756 1.222 0.758 -0.013 RESID 67 (I): 0.461 -0.269 -0.043 -0.270 -0.664 0.366 RESID 68 (R): 0.081 -0.719 -5.350 2.343 1.077 -0.260 RESID 69 (R): -1.496 0.079 -5.482 -0.020 -0.403 -0.199 RESID 70 (R): 6.073 -0.128 1.395 1.105 -0.714 0.240 RESID 71 (L): -1.781 -0.311 ----- 0.913 0.709 -0.272 RESID 72 (Q): -6.282 -0.363 0.450 0.404 -1.232 -0.887 RESID 73 (L): -5.462 -0.090 2.128 -0.362 -0.551 -0.049 RESID 74 (N): 4.297 -0.079 -1.809 0.172 -1.400 0.802 RESID 75 (A): -0.497 -0.208 -0.059 0.634 -0.116 -0.042 RESID 76 (N): -2.259 -0.058 -0.148 -1.028 -0.636 -0.020 RESID 77 (Q): 1.873 -0.209 -0.026 1.211 1.074 -0.179 RESID 78 (A): 4.331 -0.196 0.266 0.710 0.323 0.291 RESID 79 (F): -4.627 -0.709 -1.185 1.970 -0.185 -0.529 RESID 80 (F): 2.575 0.027 -0.236 0.095 -1.814 -0.606 RESID 81 (L): -0.857 0.280 ----- -0.936 3.924 -0.351 RESID 82 (L): 0.828 0.374 -2.561 -0.106 2.535 0.274 RESID 83 (V): -2.404 0.217 -0.355 -1.531 1.531 0.454 RESID 84 (N): -1.571 -0.139 ----- 0.326 0.241 0.270 RESID 85 (G): -1.290 ----- 2.514 0.200 ----- 0.513 RESID 86 (H): -0.938 0.179 ----- -0.265 -2.159 0.216 RESID 87 (S): 0.830 0.167 0.764 0.008 0.276 1.242 RESID 88 (M): 0.087 0.141 2.254 -0.447 -0.107 0.096 RESID 89 (V): 0.928 0.331 0.349 -2.431 1.195 0.652 RESID 90 (S): 3.670 0.182 -1.127 -0.390 -0.107 0.182 RESID 91 (V): -3.472 0.211 ----- 0.182 -0.480 0.545 RESID 92 (S): -3.427 0.123 ----- -0.905 0.155 -0.199 RESID 93 (T): 0.240 -0.045 ----- 0.678 1.221 -0.184 RESID 94 (P): ----- 0.060 ----- -0.522 0.459 ----- RESID 95 (I): 1.329 0.091 ----- 1.198 -0.020 0.662 RESID 96 (S): 2.213 -0.330 ----- -0.163 -1.372 -0.386 RESID 97 (E): 0.912 0.027 ----- -0.062 0.453 -0.495 RESID 98 (V): 1.269 0.049 ----- -0.496 1.089 -0.901 RESID 99 (Y): -2.297 -0.023 -1.346 0.213 0.411 0.494 RESID 100 (E): -4.138 0.235 -0.391 0.455 0.554 -0.872 RESID 101 (S): -5.000 0.217 1.154 -0.558 0.817 -0.297 RESID 102 (E): -0.743 0.094 ----- 0.401 0.420 0.636 RESID 103 (K): -1.141 -0.209 -1.663 0.629 0.430 0.164 RESID 104 (D): -1.353 0.423 0.171 0.033 0.714 0.499 RESID 105 (E): 5.758 0.056 ----- 1.045 0.105 0.163 RESID 106 (D): 3.916 -0.712 -0.458 0.444 -4.065 1.516 RESID 107 (G): -2.838 ----- ----- 0.787 ----- -0.711 RESID 108 (F): 6.158 0.015 3.945 -0.877 0.893 1.172 RESID 109 (L): 5.952 0.084 ----- -0.707 -1.094 0.147 RESID 110 (Y): 4.084 -0.363 ----- 2.301 -2.559 0.177 RESID 111 (M): -1.181 0.419 ----- -0.346 0.765 0.415 RESID 112 (V): -3.666 1.183 1.021 -2.841 4.122 -0.373 RESID 113 (Y): -11.071 0.762 -0.413 -1.951 4.606 -1.061 RESID 114 (A): -10.124 -0.240 -0.146 0.533 2.104 -0.436 RESID 115 (S): 1.422 -0.357 -1.601 -0.158 0.119 0.979 RESID 116 (Q): -1.718 0.020 -1.824 -0.951 1.644 -0.386 RESID 117 (E): -1.060 0.734 0.090 -0.459 0.705 -0.388 RESID 118 (T): 2.969 0.044 -0.609 -0.402 0.558 -0.117 RESID 119 (F): -0.331 -0.188 -1.562 -0.725 0.933 -0.062 DATA CS_STAT_INFO N RMS: 3.088 ppm Count: 112 Average Difference: 0.056 +/- 3.101 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 121 Average Difference: -0.015 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.956 ppm Count: 73 Average Difference: 0.604 +/- 1.874 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 118 Average Difference: 0.079 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 1.352 ppm Count: 115 Average Difference: -0.383 +/- 1.302 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 112 Average Difference: -0.050 +/- 0.497 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 4.767 -0.343 RESID 2 (P): C 176.917 176.917 176.472 0.445 RESID 2 (P): CA 63.418 63.418 63.171 0.247 RESID 2 (P): CB 32.160 32.160 31.978 0.182 RESID 3 (S): N 116.273 116.273 115.184 1.089 RESID 3 (S): HA 4.389 4.389 4.219 0.170 RESID 3 (S): C 174.762 174.762 174.535 0.227 RESID 3 (S): CA 58.472 58.472 58.195 0.277 RESID 3 (S): CB 63.913 63.913 63.633 0.280 RESID 3 (S): H 8.366 8.366 7.709 0.657 RESID 4 (E): N 123.959 123.959 122.340 1.619 RESID 4 (E): HA 4.289 4.289 4.178 0.111 RESID 4 (E): C 176.545 176.545 176.198 0.347 RESID 4 (E): CA 56.785 56.785 57.588 -0.803 RESID 4 (E): CB 30.200 30.200 29.728 0.472 RESID 4 (E): H 8.513 8.513 8.491 0.022 RESID 5 (K): N 122.165 122.165 119.490 2.675 RESID 5 (K): HA 4.508 4.508 3.977 0.531 RESID 5 (K): C 177.178 177.178 175.855 1.323 RESID 5 (K): CA 56.000 56.000 56.496 -0.496 RESID 5 (K): CB 34.758 34.758 32.040 2.718 RESID 5 (K): H 8.198 8.198 8.267 -0.069 RESID 6 (T): N 115.586 115.586 114.033 1.553 RESID 6 (T): HA 4.426 4.426 4.306 0.120 RESID 6 (T): C 175.570 175.570 176.160 -0.590 RESID 6 (T): CA 61.120 61.120 61.529 -0.409 RESID 6 (T): CB 69.871 69.871 69.486 0.385 RESID 6 (T): H 8.423 8.423 8.080 0.343 RESID 7 (F): N 126.100 126.100 122.877 3.223 RESID 7 (F): HA 3.935 3.935 4.248 -0.313 RESID 7 (F): CA 63.687 63.687 59.788 3.899 RESID 7 (F): CB 39.656 39.656 37.913 1.743 RESID 7 (F): H 10.276 10.276 8.605 1.671 RESID 8 (K): N 115.026 115.026 122.498 -7.472 RESID 8 (K): HA 3.800 3.800 4.232 -0.432 RESID 8 (K): CA 59.944 59.944 57.694 2.250 RESID 8 (K): CB 33.852 33.852 31.337 2.514 RESID 8 (K): H 8.707 8.707 7.801 0.906 RESID 9 (Q): N 113.774 113.774 117.225 -3.451 RESID 9 (Q): HA 4.178 4.178 4.098 0.080 RESID 9 (Q): C 173.193 173.193 177.387 -4.194 RESID 9 (Q): CA 56.741 56.741 57.967 -1.226 RESID 9 (Q): CB 30.065 30.065 29.190 0.875 RESID 9 (Q): H 7.343 7.343 7.775 -0.432 RESID 10 (R): N 119.156 119.156 116.430 2.726 RESID 10 (R): HA 4.248 4.248 4.468 -0.220 RESID 10 (R): CA 57.555 57.555 56.436 1.119 RESID 10 (R): CB 31.771 31.771 32.578 -0.807 RESID 10 (R): H 7.912 7.912 7.973 -0.061 RESID 11 (R): N 120.777 120.777 120.571 0.206 RESID 11 (R): HA 4.685 4.685 5.122 -0.437 RESID 11 (R): CA 53.161 53.161 54.199 -1.038 RESID 11 (R): CB 32.773 32.773 32.099 0.674 RESID 11 (R): H 7.341 7.341 8.343 -1.002 RESID 12 (T): N 116.696 116.696 112.022 4.674 RESID 12 (T): HA 4.358 4.358 4.813 -0.455 RESID 12 (T): C 175.056 175.056 175.145 -0.089 RESID 12 (T): CA 61.795 61.795 59.471 2.324 RESID 12 (T): CB 71.050 71.050 72.160 -1.110 RESID 12 (T): H 8.855 8.855 8.012 0.843 RESID 13 (F): N 123.894 123.894 123.230 0.664 RESID 13 (F): HA 4.043 4.043 4.159 -0.116 RESID 13 (F): C 176.234 176.234 176.636 -0.402 RESID 13 (F): CA 62.947 62.947 62.531 0.416 RESID 13 (F): CB 39.571 39.571 39.305 0.266 RESID 13 (F): H 9.221 9.221 9.095 0.126 RESID 14 (E): N 116.516 116.516 117.870 -1.354 RESID 14 (E): HA 3.812 3.812 3.854 -0.042 RESID 14 (E): CA 60.699 60.699 59.591 1.108 RESID 14 (E): CB 28.943 28.943 29.123 -0.180 RESID 14 (E): H 9.002 9.002 9.003 -0.001 RESID 15 (Q): N 119.291 119.291 118.653 0.638 RESID 15 (Q): HA 4.024 4.024 4.094 -0.070 RESID 15 (Q): C 175.263 175.263 178.719 -3.456 RESID 15 (Q): CA 58.800 58.800 58.768 0.032 RESID 15 (Q): CB 29.300 29.300 28.711 0.589 RESID 15 (Q): H 7.706 7.706 7.894 -0.188 RESID 16 (R): N 122.883 122.883 119.959 2.924 RESID 16 (R): HA 4.235 4.235 4.069 0.166 RESID 16 (R): CA 61.660 61.660 58.576 3.084 RESID 16 (R): CB 30.877 30.877 30.051 0.826 RESID 16 (R): H 8.567 8.567 8.414 0.153 RESID 17 (V): N 118.523 118.523 119.505 -0.982 RESID 17 (V): HA 3.865 3.865 3.583 0.282 RESID 17 (V): C 174.213 174.213 177.623 -3.410 RESID 17 (V): CA 65.550 65.550 66.679 -1.129 RESID 17 (V): CB 32.171 32.171 31.426 0.745 RESID 17 (V): H 8.430 8.430 8.043 0.387 RESID 18 (E): N 120.170 120.170 120.156 0.014 RESID 18 (E): HA 4.212 4.212 3.944 0.268 RESID 18 (E): C 175.758 175.758 178.508 -2.750 RESID 18 (E): CA 58.488 58.488 59.649 -1.161 RESID 18 (E): CB 29.360 29.360 29.188 0.172 RESID 18 (E): H 7.423 7.423 8.232 -0.809 RESID 19 (D): N 121.273 121.273 120.081 1.192 RESID 19 (D): HA 4.384 4.384 4.384 -0.000 RESID 19 (D): C 177.016 177.016 179.137 -2.121 RESID 19 (D): CA 56.900 56.900 57.548 -0.648 RESID 19 (D): CB 41.884 41.884 40.535 1.349 RESID 19 (D): H 7.955 7.955 8.400 -0.445 RESID 20 (V): N 119.523 119.523 120.221 -0.698 RESID 20 (V): HA 3.232 3.232 3.421 -0.189 RESID 20 (V): C 173.876 173.876 178.154 -4.278 RESID 20 (V): CA 66.128 66.128 66.609 -0.481 RESID 20 (V): CB 31.099 31.099 31.599 -0.500 RESID 20 (V): H 7.818 7.818 7.948 -0.130 RESID 21 (R): N 120.310 120.310 119.143 1.167 RESID 21 (R): HA 3.803 3.803 3.940 -0.137 RESID 21 (R): CA 59.934 59.934 59.896 0.038 RESID 21 (R): CB 30.076 30.076 30.316 -0.240 RESID 21 (R): H 8.037 8.037 7.715 0.322 RESID 22 (L): N 118.660 118.660 118.772 -0.112 RESID 22 (L): HA 4.094 4.094 4.129 -0.035 RESID 22 (L): C 177.626 177.626 178.714 -1.088 RESID 22 (L): CA 57.738 57.738 58.250 -0.512 RESID 22 (L): CB 42.222 42.222 41.395 0.827 RESID 22 (L): H 8.050 8.050 8.446 -0.396 RESID 23 (I): N 122.825 122.825 120.536 2.289 RESID 23 (I): HA 4.122 4.122 3.773 0.349 RESID 23 (I): C 176.226 176.226 177.510 -1.284 RESID 23 (I): CA 61.243 61.243 64.442 -3.199 RESID 23 (I): CB 38.268 38.268 37.828 0.440 RESID 23 (I): H 8.390 8.390 8.426 -0.036 RESID 24 (R): N 122.365 122.365 120.735 1.630 RESID 24 (R): HA 4.017 4.017 4.033 -0.016 RESID 24 (R): CA 57.684 57.684 58.557 -0.874 RESID 24 (R): CB 28.817 28.817 29.619 -0.802 RESID 24 (R): H 8.540 8.540 7.724 0.816 RESID 25 (E): N 118.383 118.383 118.651 -0.268 RESID 25 (E): HA 4.044 4.044 4.112 -0.068 RESID 25 (E): CA 58.680 58.680 58.719 -0.039 RESID 25 (E): CB 29.850 29.850 29.580 0.270 RESID 25 (E): H 7.287 7.287 8.206 -0.919 RESID 26 (Q): N 117.165 117.165 117.672 -0.507 RESID 26 (Q): HA 3.948 3.948 4.116 -0.168 RESID 26 (Q): C 176.221 176.221 176.836 -0.615 RESID 26 (Q): CA 57.638 57.638 57.443 0.195 RESID 26 (Q): CB 30.320 30.320 29.473 0.847 RESID 26 (Q): H 7.423 7.423 7.938 -0.515 RESID 27 (H): N 117.140 117.140 118.322 -1.182 RESID 27 (H): HA 4.866 4.866 5.032 -0.166 RESID 27 (H): CA 53.305 53.305 52.367 0.938 RESID 27 (H): CB 30.917 30.917 29.494 1.423 RESID 27 (H): H 8.254 8.254 8.034 0.220 RESID 28 (P): HA 4.609 4.609 4.505 0.104 RESID 28 (P): CA 64.881 64.881 64.647 0.234 RESID 28 (P): CB 32.554 32.554 32.128 0.426 RESID 29 (T): N 107.339 107.339 104.825 2.514 RESID 29 (T): HA 4.644 4.644 4.294 0.350 RESID 29 (T): C 172.933 172.933 174.199 -1.266 RESID 29 (T): CA 60.600 60.600 62.072 -1.472 RESID 29 (T): CB 68.520 68.520 69.123 -0.603 RESID 29 (T): H 7.764 7.764 8.157 -0.393 RESID 30 (K): N 118.273 118.273 122.110 -3.837 RESID 30 (K): HA 4.926 4.926 4.863 0.063 RESID 30 (K): C 175.010 175.010 175.395 -0.385 RESID 30 (K): CA 53.740 53.740 55.358 -1.617 RESID 30 (K): CB 36.445 36.445 34.052 2.393 RESID 30 (K): H 7.478 7.478 7.569 -0.091 RESID 31 (I): N 123.498 123.498 121.893 1.605 RESID 31 (I): HA 4.139 4.139 4.246 -0.107 RESID 31 (I): CA 54.669 54.669 56.351 -1.682 RESID 31 (I): CB 38.427 38.427 39.635 -1.208 RESID 31 (I): H 9.235 9.235 8.688 0.547 RESID 32 (P): HA 5.212 5.212 4.340 0.872 RESID 32 (P): C 174.832 174.832 175.516 -0.684 RESID 32 (P): CA 61.678 61.678 61.788 -0.110 RESID 32 (P): CB 30.993 30.993 30.378 0.615 RESID 33 (V): N 124.964 124.964 120.596 4.368 RESID 33 (V): HA 5.234 5.234 5.150 0.084 RESID 33 (V): CA 59.611 59.611 59.271 0.340 RESID 33 (V): CB 35.711 35.711 36.051 -0.340 RESID 33 (V): H 9.289 9.289 9.044 0.245 RESID 34 (I): N 127.908 127.908 123.100 4.808 RESID 34 (I): HA 4.742 4.742 4.393 0.349 RESID 34 (I): CA 56.330 56.330 60.032 -3.702 RESID 34 (I): CB 36.629 36.629 41.625 -4.996 RESID 34 (I): H 8.594 8.594 8.883 -0.289 RESID 35 (I): N 125.405 125.405 126.790 -1.385 RESID 35 (I): HA 4.879 4.879 4.894 -0.015 RESID 35 (I): C 176.126 176.126 173.616 2.510 RESID 35 (I): CA 60.923 60.923 60.150 0.773 RESID 35 (I): CB 38.968 38.968 40.287 -1.319 RESID 35 (I): H 8.545 8.545 8.869 -0.324 RESID 36 (E): N 124.153 124.153 129.337 -5.184 RESID 36 (E): HA 4.789 4.789 4.725 0.064 RESID 36 (E): C 173.645 173.645 175.485 -1.840 RESID 36 (E): CA 54.282 54.282 54.985 -0.703 RESID 36 (E): CB 35.401 35.401 32.517 2.884 RESID 36 (E): H 8.363 8.363 8.832 -0.469 RESID 37 (R): N 123.957 123.957 129.079 -5.122 RESID 37 (R): HA 2.804 2.804 3.913 -1.109 RESID 37 (R): C 176.456 176.456 175.993 0.463 RESID 37 (R): CA 56.120 56.120 56.283 -0.163 RESID 37 (R): CB 31.500 31.500 30.621 0.879 RESID 37 (R): H 8.853 8.853 8.957 -0.104 RESID 38 (Y): N 129.636 129.636 129.371 0.265 RESID 38 (Y): HA 4.311 4.311 4.271 0.040 RESID 38 (Y): CA 57.907 57.907 59.054 -1.147 RESID 38 (Y): CB 39.567 39.567 39.566 0.001 RESID 38 (Y): H 8.663 8.663 8.653 0.010 RESID 39 (K): N 130.772 130.772 127.553 3.219 RESID 39 (K): HA 3.848 3.848 3.823 0.025 RESID 39 (K): CA 58.986 58.986 58.844 0.141 RESID 39 (K): CB 31.777 31.777 32.178 -0.401 RESID 39 (K): H 8.389 8.389 8.639 -0.250 RESID 40 (G): N 106.013 106.013 103.868 2.145 RESID 40 (G): C 173.407 173.407 173.747 -0.340 RESID 40 (G): CA 44.796 44.796 44.457 0.339 RESID 40 (G): H 5.643 5.643 6.585 -0.942 RESID 41 (E): N 123.519 123.519 119.673 3.846 RESID 41 (E): HA 4.265 4.265 4.438 -0.173 RESID 41 (E): C 176.231 176.231 176.124 0.107 RESID 41 (E): CA 56.365 56.365 55.905 0.460 RESID 41 (E): CB 31.077 31.077 30.160 0.917 RESID 41 (E): H 7.464 7.464 7.432 0.032 RESID 42 (K): N 124.405 124.405 122.842 1.563 RESID 42 (K): HA 4.669 4.669 4.069 0.600 RESID 42 (K): C 177.170 177.170 176.336 0.834 RESID 42 (K): CA 55.750 55.750 57.039 -1.289 RESID 42 (K): CB 34.929 34.929 30.852 4.077 RESID 42 (K): H 8.895 8.895 8.490 0.405 RESID 43 (Q): N 119.903 119.903 117.639 2.264 RESID 43 (Q): HA 4.541 4.541 4.120 0.421 RESID 43 (Q): C 177.260 177.260 176.916 0.344 RESID 43 (Q): CA 57.566 57.566 56.479 1.087 RESID 43 (Q): CB 30.620 30.620 29.364 1.256 RESID 43 (Q): H 8.459 8.459 7.709 0.750 RESID 44 (L): N 121.272 121.272 121.731 -0.459 RESID 44 (L): HA 4.726 4.726 4.632 0.094 RESID 44 (L): CA 53.165 53.165 53.013 0.152 RESID 44 (L): CB 43.444 43.444 41.477 1.968 RESID 44 (L): H 9.002 9.002 7.863 1.139 RESID 45 (P): HA 4.722 4.722 4.524 0.198 RESID 45 (P): CA 62.169 62.169 63.271 -1.102 RESID 45 (P): CB 32.722 32.722 32.470 0.252 RESID 46 (V): N 118.403 118.403 126.003 -7.600 RESID 46 (V): HA 4.009 4.009 4.282 -0.273 RESID 46 (V): C 173.416 173.416 176.582 -3.166 RESID 46 (V): CA 62.413 62.413 62.074 0.339 RESID 46 (V): CB 33.087 33.087 32.502 0.585 RESID 46 (V): H 8.349 8.349 8.635 -0.286 RESID 47 (L): N 128.653 128.653 120.430 8.223 RESID 47 (L): HA 4.452 4.452 3.922 0.530 RESID 47 (L): CA 54.758 54.758 55.680 -0.922 RESID 47 (L): CB 44.076 44.076 41.262 2.814 RESID 47 (L): H 8.064 8.064 8.044 0.020 RESID 48 (D): N 121.042 121.042 111.183 9.859 RESID 48 (D): HA 4.347 4.347 4.337 0.010 RESID 48 (D): CA 55.600 55.600 55.649 -0.049 RESID 48 (D): CB 40.407 40.407 39.340 1.067 RESID 48 (D): H 8.649 8.649 8.755 -0.106 RESID 49 (K): N 118.877 118.877 118.788 0.089 RESID 49 (K): HA 4.541 4.541 4.141 0.400 RESID 49 (K): C 179.744 179.744 176.618 3.126 RESID 49 (K): CA 54.099 54.099 56.341 -2.242 RESID 49 (K): CB 35.378 35.378 33.042 2.336 RESID 49 (K): H 7.287 7.287 7.843 -0.556 RESID 50 (T): N 114.691 114.691 109.325 5.366 RESID 50 (T): HA 4.628 4.628 4.576 0.052 RESID 50 (T): CA 63.920 63.920 62.534 1.386 RESID 50 (T): CB 71.365 71.365 70.937 0.428 RESID 50 (T): H 8.064 8.064 8.037 0.027 RESID 51 (K): N 120.273 120.273 121.294 -1.021 RESID 51 (K): HA 4.570 4.570 4.523 0.047 RESID 51 (K): CA 54.997 54.997 55.077 -0.080 RESID 51 (K): CB 32.700 32.700 35.619 -2.919 RESID 51 (K): H 7.192 7.192 7.363 -0.171 RESID 52 (F): N 121.816 121.816 117.443 4.373 RESID 52 (F): HA 5.503 5.503 4.714 0.789 RESID 52 (F): CA 56.104 56.104 56.745 -0.641 RESID 52 (F): CB 43.188 43.188 44.045 -0.857 RESID 52 (F): H 9.466 9.466 8.830 0.636 RESID 53 (L): N 120.846 120.846 125.087 -4.241 RESID 53 (L): HA 5.135 5.135 5.229 -0.094 RESID 53 (L): C 175.042 175.042 175.220 -0.178 RESID 53 (L): CA 52.916 52.916 53.857 -0.941 RESID 53 (L): CB 45.242 45.242 43.991 1.251 RESID 53 (L): H 8.608 8.608 8.682 -0.074 RESID 54 (V): N 123.773 123.773 128.307 -4.534 RESID 54 (V): HA 4.755 4.755 4.530 0.225 RESID 54 (V): CA 58.622 58.622 58.829 -0.207 RESID 54 (V): CB 35.150 35.150 33.296 1.854 RESID 54 (V): H 8.801 8.801 8.834 -0.033 RESID 55 (P): HA 4.435 4.435 4.601 -0.166 RESID 55 (P): C 176.427 176.427 177.957 -1.530 RESID 55 (P): CA 64.298 64.298 62.782 1.516 RESID 55 (P): CB 32.822 32.822 32.118 0.704 RESID 56 (D): N 121.214 121.214 124.716 -3.502 RESID 56 (D): HA 3.880 3.880 4.300 -0.420 RESID 56 (D): CA 56.742 56.742 57.124 -0.382 RESID 56 (D): CB 40.481 40.481 40.214 0.267 RESID 56 (D): H 8.336 8.336 8.932 -0.596 RESID 57 (H): N 114.277 114.277 117.353 -3.076 RESID 57 (H): HA 4.772 4.772 4.387 0.385 RESID 57 (H): C 174.806 174.806 175.931 -1.125 RESID 57 (H): CA 55.688 55.688 57.796 -2.108 RESID 57 (H): CB 30.450 30.450 29.677 0.773 RESID 57 (H): H 7.464 7.464 8.408 -0.944 RESID 58 (V): N 123.531 123.531 120.907 2.624 RESID 58 (V): HA 3.909 3.909 3.966 -0.057 RESID 58 (V): C 177.148 177.148 175.416 1.732 RESID 58 (V): CA 62.900 62.900 62.675 0.225 RESID 58 (V): CB 32.320 32.320 31.294 1.026 RESID 58 (V): H 7.261 7.261 7.826 -0.565 RESID 59 (N): N 124.147 124.147 125.969 -1.822 RESID 59 (N): HA 5.174 5.174 4.819 0.355 RESID 59 (N): C 175.176 175.176 176.677 -1.501 RESID 59 (N): CA 51.374 51.374 53.040 -1.666 RESID 59 (N): CB 40.038 40.038 39.462 0.576 RESID 59 (N): H 8.819 8.819 8.835 -0.016 RESID 60 (M): N 117.583 117.583 123.012 -5.429 RESID 60 (M): HA 4.425 4.425 4.173 0.252 RESID 60 (M): CA 57.271 57.271 58.096 -0.825 RESID 60 (M): CB 30.063 30.063 32.553 -2.490 RESID 60 (M): H 8.023 8.023 8.996 -0.973 RESID 61 (S): N 115.027 115.027 114.643 0.384 RESID 61 (S): HA 4.138 4.138 4.112 0.026 RESID 61 (S): C 178.809 178.809 176.644 2.165 RESID 61 (S): CA 61.553 61.553 61.253 0.300 RESID 61 (S): CB 62.581 62.581 62.469 0.112 RESID 61 (S): H 8.350 8.350 8.105 0.245 RESID 62 (E): N 123.657 123.657 122.602 1.055 RESID 62 (E): HA 3.979 3.979 4.166 -0.187 RESID 62 (E): C 176.456 176.456 178.316 -1.860 RESID 62 (E): CA 58.726 58.726 58.515 0.211 RESID 62 (E): CB 29.700 29.700 29.284 0.416 RESID 62 (E): H 7.994 7.994 7.372 0.622 RESID 63 (L): N 121.225 121.225 121.729 -0.504 RESID 63 (L): HA 3.949 3.949 3.950 -0.001 RESID 63 (L): C 178.113 178.113 178.523 -0.410 RESID 63 (L): CA 57.860 57.860 58.237 -0.377 RESID 63 (L): CB 41.526 41.526 41.826 -0.300 RESID 63 (L): H 8.223 8.223 8.286 -0.063 RESID 64 (I): N 119.273 119.273 119.221 0.052 RESID 64 (I): HA 3.375 3.375 3.587 -0.212 RESID 64 (I): CA 66.723 66.723 66.174 0.549 RESID 64 (I): CB 38.161 38.161 37.637 0.524 RESID 64 (I): H 8.301 8.301 8.477 -0.176 RESID 65 (K): N 119.143 119.143 120.315 -1.172 RESID 65 (K): HA 3.703 3.703 3.991 -0.288 RESID 65 (K): C 173.869 173.869 178.954 -5.085 RESID 65 (K): CA 60.451 60.451 59.802 0.649 RESID 65 (K): CB 32.300 32.300 32.495 -0.195 RESID 65 (K): H 7.300 7.300 7.586 -0.286 RESID 66 (I): N 120.527 120.527 120.486 0.041 RESID 66 (I): HA 3.541 3.541 3.795 -0.254 RESID 66 (I): C 176.459 176.459 177.377 -0.918 RESID 66 (I): CA 65.290 65.290 63.307 1.983 RESID 66 (I): CB 38.254 38.254 37.418 0.836 RESID 66 (I): H 8.048 8.048 8.027 0.021 RESID 67 (I): N 121.527 121.527 121.662 -0.135 RESID 67 (I): HA 3.336 3.336 3.617 -0.281 RESID 67 (I): C 178.102 178.102 177.750 0.352 RESID 67 (I): CA 63.952 63.952 64.621 -0.669 RESID 67 (I): CB 35.891 35.891 37.163 -1.272 RESID 67 (I): H 8.308 8.308 8.286 0.022 RESID 68 (R): N 119.384 119.384 119.230 0.154 RESID 68 (R): HA 2.970 2.970 3.393 -0.423 RESID 68 (R): C 172.723 172.723 178.256 -5.533 RESID 68 (R): CA 60.704 60.704 59.413 1.291 RESID 68 (R): CB 30.320 30.320 30.046 0.274 RESID 68 (R): H 8.336 8.336 8.186 0.150 RESID 69 (R): N 117.648 117.648 116.697 0.951 RESID 69 (R): HA 4.138 4.138 4.078 0.060 RESID 69 (R): C 172.480 172.480 178.270 -5.790 RESID 69 (R): CA 58.645 58.645 58.280 0.365 RESID 69 (R): CB 29.779 29.779 30.154 -0.375 RESID 69 (R): H 7.432 7.432 8.056 -0.624 RESID 70 (R): N 124.006 124.006 118.550 5.456 RESID 70 (R): HA 4.074 4.074 4.162 -0.088 RESID 70 (R): C 178.799 178.799 177.292 1.507 RESID 70 (R): CA 58.385 58.385 57.362 1.023 RESID 70 (R): CB 30.043 30.043 30.487 -0.444 RESID 70 (R): H 8.212 8.212 7.930 0.282 RESID 71 (L): N 117.764 117.764 119.691 -1.927 RESID 71 (L): HA 4.085 4.085 4.314 -0.229 RESID 71 (L): CA 55.063 55.063 54.602 0.461 RESID 71 (L): CB 43.100 43.100 42.237 0.863 RESID 71 (L): H 7.750 7.750 7.511 0.239 RESID 72 (Q): N 115.522 115.522 121.809 -6.287 RESID 72 (Q): HA 3.839 3.839 4.213 -0.374 RESID 72 (Q): C 175.744 175.744 175.335 0.409 RESID 72 (Q): CA 56.409 56.409 55.934 0.475 RESID 72 (Q): CB 25.959 25.959 27.262 -1.303 RESID 72 (Q): H 7.751 7.751 8.637 -0.886 RESID 73 (L): N 115.900 115.900 121.193 -5.293 RESID 73 (L): HA 4.254 4.254 4.278 -0.024 RESID 73 (L): C 178.568 178.568 176.656 1.912 RESID 73 (L): CA 54.468 54.468 55.042 -0.574 RESID 73 (L): CB 42.050 42.050 42.539 -0.489 RESID 73 (L): H 7.573 7.573 7.490 0.083 RESID 74 (N): N 122.154 122.154 118.647 3.507 RESID 74 (N): HA 4.684 4.684 4.804 -0.120 RESID 74 (N): C 174.122 174.122 175.814 -1.692 RESID 74 (N): CA 52.724 52.724 52.289 0.435 RESID 74 (N): CB 39.579 39.579 40.511 -0.932 RESID 74 (N): H 8.949 8.949 8.063 0.886 RESID 75 (A): N 124.274 124.274 123.847 0.427 RESID 75 (A): HA 3.972 3.972 4.113 -0.141 RESID 75 (A): C 178.113 178.113 178.204 -0.091 RESID 75 (A): CA 54.900 54.900 54.677 0.223 RESID 75 (A): CB 18.708 18.708 18.845 -0.137 RESID 75 (A): H 8.690 8.690 8.566 0.124 RESID 76 (N): N 112.911 112.911 114.515 -1.604 RESID 76 (N): HA 4.589 4.589 4.646 -0.057 RESID 76 (N): C 175.515 175.515 175.415 0.100 RESID 76 (N): CA 53.276 53.276 54.187 -0.911 RESID 76 (N): CB 38.343 38.343 38.687 -0.344 RESID 76 (N): H 8.340 8.340 8.094 0.246 RESID 77 (Q): N 121.144 121.144 119.481 1.663 RESID 77 (Q): HA 4.287 4.287 4.465 -0.178 RESID 77 (Q): C 175.053 175.053 175.288 -0.235 RESID 77 (Q): CA 55.856 55.856 54.652 1.204 RESID 77 (Q): CB 30.320 30.320 28.861 1.459 RESID 77 (Q): H 7.546 7.546 7.666 -0.120 RESID 78 (A): N 131.146 131.146 127.999 3.147 RESID 78 (A): HA 4.179 4.179 4.435 -0.256 RESID 78 (A): C 176.453 176.453 176.152 0.301 RESID 78 (A): CA 52.852 52.852 52.171 0.681 RESID 78 (A): CB 20.074 20.074 19.882 0.192 RESID 78 (A): H 8.730 8.730 8.561 0.169 RESID 79 (F): N 119.860 119.860 123.355 -3.495 RESID 79 (F): HA 4.453 4.453 5.288 -0.835 RESID 79 (F): C 171.834 171.834 173.200 -1.366 RESID 79 (F): CA 59.115 59.115 57.433 1.682 RESID 79 (F): CB 42.246 42.246 42.627 -0.381 RESID 79 (F): H 7.601 7.601 8.169 -0.568 RESID 80 (F): N 126.800 126.800 124.649 2.151 RESID 80 (F): HA 4.396 4.396 4.365 0.031 RESID 80 (F): C 173.169 173.169 173.108 0.061 RESID 80 (F): CA 56.859 56.859 56.535 0.324 RESID 80 (F): CB 41.946 41.946 43.568 -1.622 RESID 80 (F): H 8.504 8.504 8.861 -0.357 RESID 81 (L): N 122.590 122.590 125.061 -2.471 RESID 81 (L): HA 4.902 4.902 4.777 0.125 RESID 81 (L): CA 53.108 53.108 54.052 -0.944 RESID 81 (L): CB 45.781 45.781 43.476 2.305 RESID 81 (L): H 8.159 8.159 8.372 -0.213 RESID 82 (L): N 126.414 126.414 127.362 -0.948 RESID 82 (L): HA 4.807 4.807 5.035 -0.228 RESID 82 (L): C 174.204 174.204 175.866 -1.662 RESID 82 (L): CA 54.200 54.200 53.514 0.686 RESID 82 (L): CB 43.650 43.650 43.837 -0.187 RESID 82 (L): H 9.347 9.347 9.365 -0.018 RESID 83 (V): N 123.910 123.910 123.624 0.286 RESID 83 (V): HA 4.466 4.466 4.510 -0.044 RESID 83 (V): C 175.891 175.891 176.496 -0.605 RESID 83 (V): CA 61.339 61.339 62.168 -0.829 RESID 83 (V): CB 34.013 34.013 32.704 1.309 RESID 83 (V): H 8.676 8.676 8.972 -0.296 RESID 84 (N): N 127.149 127.149 127.627 -0.478 RESID 84 (N): HA 4.384 4.384 4.438 -0.054 RESID 84 (N): CA 54.494 54.494 54.477 0.017 RESID 84 (N): CB 37.933 37.933 36.525 1.408 RESID 84 (N): H 9.630 9.630 9.429 0.201 RESID 85 (G): N 101.905 101.905 102.461 -0.556 RESID 85 (G): C 175.112 175.112 173.255 1.857 RESID 85 (G): CA 45.624 45.624 45.814 -0.190 RESID 85 (G): H 8.670 8.670 8.770 -0.100 RESID 86 (H): N 117.905 117.905 117.000 0.905 RESID 86 (H): HA 5.039 5.039 4.914 0.125 RESID 86 (H): CA 53.890 53.890 53.521 0.369 RESID 86 (H): CB 30.888 30.888 32.852 -1.964 RESID 86 (H): H 7.927 7.927 7.746 0.181 RESID 87 (S): N 118.646 118.646 117.752 0.894 RESID 87 (S): HA 4.397 4.397 4.368 0.029 RESID 87 (S): C 175.275 175.275 174.651 0.624 RESID 87 (S): CA 58.414 58.414 59.306 -0.892 RESID 87 (S): CB 63.772 63.772 63.453 0.319 RESID 87 (S): H 8.927 8.927 8.869 0.058 RESID 88 (M): N 126.013 126.013 126.835 -0.822 RESID 88 (M): HA 4.851 4.851 4.811 0.040 RESID 88 (M): C 178.796 178.796 177.127 1.669 RESID 88 (M): CA 54.727 54.727 54.059 0.667 RESID 88 (M): CB 33.309 33.309 32.403 0.906 RESID 88 (M): H 9.088 9.088 8.934 0.154 RESID 89 (V): N 121.153 121.153 123.026 -1.873 RESID 89 (V): HA 4.057 4.057 3.632 0.425 RESID 89 (V): C 176.695 176.695 176.329 0.366 RESID 89 (V): CA 63.592 63.592 65.886 -2.294 RESID 89 (V): CB 32.422 32.422 31.991 0.431 RESID 89 (V): H 8.144 8.144 7.572 0.572 RESID 90 (S): N 116.778 116.778 112.020 4.758 RESID 90 (S): HA 4.561 4.561 4.505 0.056 RESID 90 (S): C 173.898 173.898 174.211 -0.313 RESID 90 (S): CA 57.895 57.895 58.037 -0.142 RESID 90 (S): CB 63.133 63.133 63.512 -0.379 RESID 90 (S): H 8.322 8.322 8.012 0.310 RESID 91 (V): N 120.735 120.735 123.204 -2.469 RESID 91 (V): HA 4.286 4.286 4.120 0.166 RESID 91 (V): CA 62.846 62.846 62.065 0.781 RESID 91 (V): CB 32.069 32.069 32.962 -0.893 RESID 91 (V): H 8.036 8.036 7.486 0.550 RESID 92 (S): N 118.146 118.146 122.393 -4.247 RESID 92 (S): HA 4.549 4.549 4.550 -0.001 RESID 92 (S): CA 57.813 57.813 58.123 -0.310 RESID 92 (S): CB 63.488 63.488 63.506 -0.018 RESID 92 (S): H 8.470 8.470 8.469 0.001 RESID 93 (T): N 119.747 119.747 119.286 0.461 RESID 93 (T): HA 4.467 4.467 4.384 0.083 RESID 93 (T): CA 61.005 61.005 61.991 -0.986 RESID 93 (T): CB 70.592 70.592 69.746 0.846 RESID 93 (T): H 7.382 7.382 7.723 -0.341 RESID 94 (P): HA 4.424 4.424 4.440 -0.016 RESID 94 (P): CA 63.060 63.060 63.396 -0.336 RESID 94 (P): CB 32.798 32.798 32.159 0.639 RESID 95 (I): N 124.894 124.894 123.957 0.937 RESID 95 (I): HA 3.984 3.984 3.877 0.107 RESID 95 (I): CA 63.963 63.963 62.331 1.632 RESID 95 (I): CB 38.200 38.200 38.202 -0.001 RESID 95 (I): H 9.358 9.358 8.681 0.677 RESID 96 (S): N 117.523 117.523 115.779 1.744 RESID 96 (S): HA 4.004 4.004 4.179 -0.175 RESID 96 (S): CA 61.700 61.700 61.827 -0.127 RESID 96 (S): CB 61.400 61.400 62.695 -1.295 RESID 96 (S): H 8.202 8.202 8.391 -0.189 RESID 97 (E): N 123.657 123.657 122.254 1.403 RESID 97 (E): HA 4.282 4.282 4.173 0.109 RESID 97 (E): CA 58.700 58.700 58.850 -0.150 RESID 97 (E): CB 29.800 29.800 29.323 0.477 RESID 97 (E): H 7.301 7.301 7.687 -0.386 RESID 98 (V): N 121.907 121.907 120.224 1.683 RESID 98 (V): HA 3.797 3.797 3.688 0.109 RESID 98 (V): CA 65.949 65.949 66.732 -0.783 RESID 98 (V): CB 32.186 32.186 31.255 0.931 RESID 98 (V): H 7.410 7.410 7.681 -0.271 RESID 99 (Y): N 119.526 119.526 121.476 -1.950 RESID 99 (Y): HA 4.016 4.016 3.959 0.057 RESID 99 (Y): C 175.741 175.741 177.332 -1.591 RESID 99 (Y): CA 62.229 62.229 61.886 0.343 RESID 99 (Y): CB 38.967 38.967 38.379 0.588 RESID 99 (Y): H 9.071 9.071 8.547 0.524 RESID 100 (E): N 114.405 114.405 117.799 -3.394 RESID 100 (E): HA 3.850 3.850 3.640 0.210 RESID 100 (E): C 178.094 178.094 178.019 0.075 RESID 100 (E): CA 58.920 58.920 58.334 0.586 RESID 100 (E): CB 29.481 29.481 29.139 0.342 RESID 100 (E): H 7.342 7.342 8.191 -0.849 RESID 101 (S): N 109.656 109.656 112.571 -2.915 RESID 101 (S): HA 4.529 4.529 4.413 0.116 RESID 101 (S): C 176.681 176.681 175.749 0.932 RESID 101 (S): CA 60.313 60.313 59.488 0.825 RESID 101 (S): CB 64.703 64.703 63.645 1.058 RESID 101 (S): H 7.410 7.410 7.692 -0.282 RESID 102 (E): N 117.283 117.283 118.519 -1.236 RESID 102 (E): HA 4.721 4.721 4.659 0.062 RESID 102 (E): CA 55.592 55.592 55.690 -0.098 RESID 102 (E): CB 30.564 30.564 30.884 -0.320 RESID 102 (E): H 8.500 8.500 8.325 0.175 RESID 103 (K): N 118.772 118.772 120.267 -1.495 RESID 103 (K): HA 4.179 4.179 4.455 -0.276 RESID 103 (K): C 175.032 175.032 176.400 -1.368 RESID 103 (K): CA 57.154 57.154 56.688 0.466 RESID 103 (K): CB 32.238 32.238 32.818 -0.580 RESID 103 (K): H 7.777 7.777 7.429 0.348 RESID 104 (D): N 124.024 124.024 124.717 -0.693 RESID 104 (D): HA 5.032 5.032 4.836 0.196 RESID 104 (D): C 177.548 177.548 177.887 -0.339 RESID 104 (D): CA 53.882 53.882 52.294 1.587 RESID 104 (D): CB 43.420 43.420 42.998 0.422 RESID 104 (D): H 9.030 9.030 8.626 0.404 RESID 105 (E): N 125.669 125.669 123.366 2.303 RESID 105 (E): HA 4.179 4.179 4.196 -0.017 RESID 105 (E): CA 59.526 59.526 59.261 0.265 RESID 105 (E): CB 30.036 30.036 29.402 0.634 RESID 105 (E): H 8.894 8.894 8.901 -0.007 RESID 106 (D): N 119.257 119.257 117.244 2.013 RESID 106 (D): HA 4.180 4.180 4.686 -0.506 RESID 106 (D): C 176.018 176.018 176.470 -0.452 RESID 106 (D): CA 54.750 54.750 54.391 0.359 RESID 106 (D): CB 40.250 40.250 40.939 -0.689 RESID 106 (D): H 9.838 9.838 8.329 1.509 RESID 107 (G): N 106.307 106.307 108.113 -1.806 RESID 107 (G): CA 45.125 45.125 44.618 0.507 RESID 107 (G): H 7.945 7.945 7.755 0.190 RESID 108 (F): N 124.389 124.389 115.419 8.970 RESID 108 (F): HA 4.670 4.670 4.249 0.421 RESID 108 (F): C 179.501 179.501 175.361 4.140 RESID 108 (F): CA 60.288 60.288 58.791 1.497 RESID 108 (F): CB 40.506 40.506 38.857 1.649 RESID 108 (F): H 9.739 9.739 8.496 1.243 RESID 109 (L): N 120.814 120.814 122.511 -1.697 RESID 109 (L): HA 5.038 5.038 4.807 0.231 RESID 109 (L): CA 53.479 53.479 54.198 -0.719 RESID 109 (L): CB 45.197 45.197 42.699 2.498 RESID 109 (L): H 7.968 7.968 8.484 -0.516 RESID 110 (Y): N 127.403 127.403 126.908 0.495 RESID 110 (Y): HA 4.907 4.907 4.496 0.411 RESID 110 (Y): CA 59.259 59.259 59.878 -0.619 RESID 110 (Y): CB 39.469 39.469 38.630 0.839 RESID 110 (Y): H 9.349 9.349 8.627 0.722 RESID 111 (M): N 120.344 120.344 121.877 -1.533 RESID 111 (M): HA 5.543 5.543 5.547 -0.004 RESID 111 (M): CA 54.341 54.341 54.535 -0.194 RESID 111 (M): CB 36.894 36.894 37.045 -0.151 RESID 111 (M): H 9.575 9.575 8.464 1.111 RESID 112 (V): N 121.026 121.026 120.279 0.747 RESID 112 (V): HA 5.938 5.938 5.350 0.588 RESID 112 (V): C 176.696 176.696 174.616 2.080 RESID 112 (V): CA 59.068 59.068 60.410 -1.342 RESID 112 (V): CB 36.180 36.180 35.295 0.885 RESID 112 (V): H 8.730 8.730 9.071 -0.341 RESID 113 (Y): N 119.995 119.995 122.512 -2.517 RESID 113 (Y): HA 6.143 6.143 5.837 0.306 RESID 113 (Y): C 173.533 173.533 173.124 0.409 RESID 113 (Y): CA 54.165 54.165 55.253 -1.088 RESID 113 (Y): CB 43.667 43.667 42.462 1.205 RESID 113 (Y): H 8.172 8.172 9.239 -1.067 RESID 114 (A): N 120.454 120.454 123.288 -2.834 RESID 114 (A): HA 4.750 4.750 4.701 0.049 RESID 114 (A): C 176.007 176.007 175.679 0.328 RESID 114 (A): CA 51.356 51.356 51.567 -0.211 RESID 114 (A): CB 24.623 24.623 21.687 2.936 RESID 114 (A): H 8.499 8.499 8.802 -0.303 RESID 115 (S): N 115.279 115.279 114.363 0.916 RESID 115 (S): HA 4.505 4.505 4.795 -0.290 RESID 115 (S): C 172.860 172.860 174.640 -1.780 RESID 115 (S): CA 58.837 58.837 59.766 -0.928 RESID 115 (S): CB 63.798 63.798 63.734 0.064 RESID 115 (S): H 9.823 9.823 8.992 0.831 RESID 116 (Q): N 117.398 117.398 116.573 0.825 RESID 116 (Q): HA 4.453 4.453 4.536 -0.083 RESID 116 (Q): C 173.181 173.181 174.679 -1.498 RESID 116 (Q): CA 54.024 54.024 54.243 -0.219 RESID 116 (Q): CB 32.179 32.179 30.362 1.817 RESID 116 (Q): H 7.165 7.165 7.546 -0.381 RESID 117 (E): N 118.885 118.885 118.514 0.371 RESID 117 (E): HA 3.224 3.224 3.800 -0.576 RESID 117 (E): C 175.451 175.451 175.820 -0.369 RESID 117 (E): CA 56.917 56.917 57.478 -0.562 RESID 117 (E): CB 30.206 30.206 29.269 0.937 RESID 117 (E): H 7.873 7.873 8.133 -0.260 RESID 118 (T): N 110.883 110.883 110.829 0.054 RESID 118 (T): HA 4.074 4.074 4.047 0.027 RESID 118 (T): C 173.234 173.234 173.954 -0.720 RESID 118 (T): CA 60.300 60.300 59.719 0.581 RESID 118 (T): CB 70.118 70.118 70.530 -0.412 RESID 118 (T): H 6.988 6.988 7.307 -0.319 RESID 119 (F): N 122.773 122.773 118.965 3.808 RESID 119 (F): HA 4.397 4.397 4.722 -0.325 RESID 119 (F): C 175.045 175.045 175.772 -0.727 RESID 119 (F): CA 56.810 56.810 57.127 -0.317 RESID 119 (F): CB 39.349 39.349 38.685 0.664 RESID 119 (F): H 8.122 8.122 7.439 0.683 N HA C CA CB H RESID 3 (S): 1.089 0.170 0.227 0.277 0.280 0.657 RESID 4 (E): 1.619 0.111 0.347 -0.803 0.472 0.022 RESID 5 (K): 2.675 0.531 1.323 -0.496 2.718 -0.069 RESID 6 (T): 1.553 0.120 -0.590 -0.409 0.385 0.343 RESID 7 (F): 3.223 -0.313 ----- 3.899 1.743 1.671 RESID 8 (K): -7.472 -0.432 ----- 2.250 2.514 0.906 RESID 9 (Q): -3.451 0.080 -4.194 -1.226 0.875 -0.432 RESID 10 (R): 2.726 -0.220 ----- 1.119 -0.807 -0.061 RESID 11 (R): 0.206 -0.437 ----- -1.038 0.674 -1.002 RESID 12 (T): 4.674 -0.455 -0.089 2.324 -1.110 0.843 RESID 13 (F): 0.664 -0.116 -0.402 0.416 0.266 0.126 RESID 14 (E): -1.354 -0.042 ----- 1.108 -0.180 -0.001 RESID 15 (Q): 0.638 -0.070 -3.456 0.032 0.589 -0.188 RESID 16 (R): 2.924 0.166 ----- 3.084 0.826 0.153 RESID 17 (V): -0.982 0.282 -3.410 -1.129 0.745 0.387 RESID 18 (E): 0.014 0.268 -2.750 -1.161 0.172 -0.809 RESID 19 (D): 1.192 -0.000 -2.121 -0.648 1.349 -0.445 RESID 20 (V): -0.698 -0.189 -4.278 -0.481 -0.500 -0.130 RESID 21 (R): 1.167 -0.137 ----- 0.038 -0.240 0.322 RESID 22 (L): -0.112 -0.035 -1.088 -0.512 0.827 -0.396 RESID 23 (I): 2.289 0.349 -1.284 -3.199 0.440 -0.036 RESID 24 (R): 1.630 -0.016 ----- -0.874 -0.802 0.816 RESID 25 (E): -0.268 -0.068 ----- -0.039 0.270 -0.919 RESID 26 (Q): -0.507 -0.168 -0.615 0.195 0.847 -0.515 RESID 27 (H): -1.182 -0.166 ----- 0.938 1.423 0.220 RESID 28 (P): ----- 0.104 ----- 0.234 0.426 ----- RESID 29 (T): 2.514 0.350 -1.266 -1.472 -0.603 -0.393 RESID 30 (K): -3.837 0.063 -0.385 -1.617 2.393 -0.091 RESID 31 (I): 1.605 -0.107 ----- -1.682 -1.208 0.547 RESID 32 (P): ----- 0.872 -0.684 -0.110 0.615 ----- RESID 33 (V): 4.368 0.084 ----- 0.340 -0.340 0.245 RESID 34 (I): 4.808 0.349 ----- -3.702 -4.996 -0.289 RESID 35 (I): -1.385 -0.015 2.510 0.773 -1.319 -0.324 RESID 36 (E): -5.184 0.064 -1.840 -0.703 2.884 -0.469 RESID 37 (R): -5.122 -1.109 0.463 -0.163 0.879 -0.104 RESID 38 (Y): 0.265 0.040 ----- -1.147 0.001 0.010 RESID 39 (K): 3.219 0.025 ----- 0.141 -0.401 -0.250 RESID 40 (G): 2.145 ----- -0.340 0.339 ----- -0.942 RESID 41 (E): 3.846 -0.173 0.107 0.460 0.917 0.032 RESID 42 (K): 1.563 0.600 0.834 -1.289 4.077 0.405 RESID 43 (Q): 2.264 0.421 0.344 1.087 1.256 0.750 RESID 44 (L): -0.459 0.094 ----- 0.152 1.968 1.139 RESID 45 (P): ----- 0.198 ----- -1.102 0.252 ----- RESID 46 (V): -7.600 -0.273 -3.166 0.339 0.585 -0.286 RESID 47 (L): 8.223 0.530 ----- -0.922 2.814 0.020 RESID 48 (D): 9.859 0.010 ----- -0.049 1.067 -0.106 RESID 49 (K): 0.089 0.400 3.126 -2.242 2.336 -0.556 RESID 50 (T): 5.366 0.052 ----- 1.386 0.428 0.027 RESID 51 (K): -1.021 0.047 ----- -0.080 -2.919 -0.171 RESID 52 (F): 4.373 0.789 ----- -0.641 -0.857 0.636 RESID 53 (L): -4.241 -0.094 -0.178 -0.941 1.251 -0.074 RESID 54 (V): -4.534 0.225 ----- -0.207 1.854 -0.033 RESID 55 (P): ----- -0.166 -1.530 1.516 0.704 ----- RESID 56 (D): -3.502 -0.420 ----- -0.382 0.267 -0.596 RESID 57 (H): -3.076 0.385 -1.125 -2.108 0.773 -0.944 RESID 58 (V): 2.624 -0.057 1.732 0.225 1.026 -0.565 RESID 59 (N): -1.822 0.355 -1.501 -1.666 0.576 -0.016 RESID 60 (M): -5.429 0.252 ----- -0.825 -2.490 -0.973 RESID 61 (S): 0.384 0.026 2.165 0.300 0.112 0.245 RESID 62 (E): 1.055 -0.187 -1.860 0.211 0.416 0.622 RESID 63 (L): -0.504 -0.001 -0.410 -0.377 -0.300 -0.063 RESID 64 (I): 0.052 -0.212 ----- 0.549 0.524 -0.176 RESID 65 (K): -1.172 -0.288 -5.085 0.649 -0.195 -0.286 RESID 66 (I): 0.041 -0.254 -0.918 1.983 0.836 0.021 RESID 67 (I): -0.135 -0.281 0.352 -0.669 -1.272 0.022 RESID 68 (R): 0.154 -0.423 -5.533 1.291 0.274 0.150 RESID 69 (R): 0.951 0.060 -5.790 0.365 -0.375 -0.624 RESID 70 (R): 5.456 -0.088 1.507 1.023 -0.444 0.282 RESID 71 (L): -1.927 -0.229 ----- 0.461 0.863 0.239 RESID 72 (Q): -6.287 -0.374 0.409 0.475 -1.303 -0.886 RESID 73 (L): -5.293 -0.024 1.912 -0.574 -0.489 0.083 RESID 74 (N): 3.507 -0.120 -1.692 0.435 -0.932 0.886 RESID 75 (A): 0.427 -0.141 -0.091 0.223 -0.137 0.124 RESID 76 (N): -1.604 -0.057 0.100 -0.911 -0.344 0.246 RESID 77 (Q): 1.663 -0.178 -0.235 1.204 1.459 -0.120 RESID 78 (A): 3.147 -0.256 0.301 0.681 0.192 0.169 RESID 79 (F): -3.495 -0.835 -1.366 1.682 -0.381 -0.568 RESID 80 (F): 2.151 0.031 0.061 0.324 -1.622 -0.357 RESID 81 (L): -2.471 0.125 ----- -0.944 2.305 -0.213 RESID 82 (L): -0.948 -0.228 -1.662 0.686 -0.187 -0.018 RESID 83 (V): 0.286 -0.044 -0.605 -0.829 1.309 -0.296 RESID 84 (N): -0.478 -0.054 ----- 0.017 1.408 0.201 RESID 85 (G): -0.556 ----- 1.857 -0.190 ----- -0.100 RESID 86 (H): 0.905 0.125 ----- 0.369 -1.964 0.181 RESID 87 (S): 0.894 0.029 0.624 -0.892 0.319 0.058 RESID 88 (M): -0.822 0.040 1.669 0.667 0.906 0.154 RESID 89 (V): -1.873 0.425 0.366 -2.294 0.431 0.572 RESID 90 (S): 4.758 0.056 -0.313 -0.142 -0.379 0.310 RESID 91 (V): -2.469 0.166 ----- 0.781 -0.893 0.550 RESID 92 (S): -4.247 -0.001 ----- -0.310 -0.018 0.001 RESID 93 (T): 0.461 0.083 ----- -0.986 0.846 -0.341 RESID 94 (P): ----- -0.016 ----- -0.336 0.639 ----- RESID 95 (I): 0.937 0.107 ----- 1.632 -0.001 0.677 RESID 96 (S): 1.744 -0.175 ----- -0.127 -1.295 -0.189 RESID 97 (E): 1.403 0.109 ----- -0.150 0.477 -0.386 RESID 98 (V): 1.683 0.109 ----- -0.783 0.931 -0.271 RESID 99 (Y): -1.950 0.057 -1.591 0.343 0.588 0.524 RESID 100 (E): -3.394 0.210 0.075 0.586 0.342 -0.849 RESID 101 (S): -2.915 0.116 0.932 0.825 1.058 -0.282 RESID 102 (E): -1.236 0.062 ----- -0.098 -0.320 0.175 RESID 103 (K): -1.495 -0.276 -1.368 0.466 -0.580 0.348 RESID 104 (D): -0.693 0.196 -0.339 1.587 0.422 0.404 RESID 105 (E): 2.303 -0.017 ----- 0.265 0.634 -0.007 RESID 106 (D): 2.013 -0.506 -0.452 0.359 -0.689 1.509 RESID 107 (G): -1.806 ----- ----- 0.507 ----- 0.190 RESID 108 (F): 8.970 0.421 4.140 1.497 1.649 1.243 RESID 109 (L): -1.697 0.231 ----- -0.719 2.498 -0.516 RESID 110 (Y): 0.495 0.411 ----- -0.619 0.839 0.722 RESID 111 (M): -1.533 -0.004 ----- -0.194 -0.151 1.111 RESID 112 (V): 0.747 0.588 2.080 -1.342 0.885 -0.341 RESID 113 (Y): -2.517 0.306 0.409 -1.088 1.205 -1.067 RESID 114 (A): -2.834 0.049 0.328 -0.211 2.936 -0.303 RESID 115 (S): 0.916 -0.290 -1.780 -0.928 0.064 0.831 RESID 116 (Q): 0.825 -0.083 -1.498 -0.219 1.817 -0.381 RESID 117 (E): 0.371 -0.576 -0.369 -0.562 0.937 -0.260 RESID 118 (T): 0.054 0.027 -0.720 0.581 -0.412 -0.319 RESID 119 (F): 3.808 -0.325 -0.727 -0.317 0.664 0.683 DATA CS_STAT_INFO N RMS: 3.065 ppm Count: 112 Average Difference: -0.164 +/- 3.074 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 121 Average Difference: -0.012 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.935 ppm Count: 73 Average Difference: 0.547 +/- 1.869 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 118 Average Difference: 0.050 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.295 ppm Count: 115 Average Difference: -0.385 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 112 Average Difference: -0.021 +/- 0.534 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 5.096 -0.672 RESID 2 (P): C 176.917 176.917 176.445 0.472 RESID 2 (P): CA 63.418 63.418 62.883 0.535 RESID 2 (P): CB 32.160 32.160 31.891 0.269 RESID 3 (S): N 116.273 116.273 119.676 -3.403 RESID 3 (S): HA 4.389 4.389 4.610 -0.221 RESID 3 (S): C 174.762 174.762 173.712 1.050 RESID 3 (S): CA 58.472 58.472 56.782 1.690 RESID 3 (S): CB 63.913 63.913 65.203 -1.290 RESID 3 (S): H 8.366 8.366 8.104 0.262 RESID 4 (E): N 123.959 123.959 120.552 3.407 RESID 4 (E): HA 4.289 4.289 4.418 -0.129 RESID 4 (E): C 176.545 176.545 176.866 -0.321 RESID 4 (E): CA 56.785 56.785 57.996 -1.211 RESID 4 (E): CB 30.200 30.200 30.168 0.032 RESID 4 (E): H 8.513 8.513 8.543 -0.030 RESID 5 (K): N 122.165 122.165 119.082 3.083 RESID 5 (K): HA 4.508 4.508 4.485 0.023 RESID 5 (K): C 177.178 177.178 176.213 0.965 RESID 5 (K): CA 56.000 56.000 55.475 0.525 RESID 5 (K): CB 34.758 34.758 33.661 1.097 RESID 5 (K): H 8.198 8.198 7.642 0.556 RESID 6 (T): N 115.586 115.586 111.114 4.472 RESID 6 (T): HA 4.426 4.426 4.575 -0.149 RESID 6 (T): C 175.570 175.570 176.850 -1.280 RESID 6 (T): CA 61.120 61.120 62.239 -1.119 RESID 6 (T): CB 69.871 69.871 69.975 -0.104 RESID 6 (T): H 8.423 8.423 7.957 0.466 RESID 7 (F): N 126.100 126.100 119.599 6.501 RESID 7 (F): HA 3.935 3.935 4.496 -0.561 RESID 7 (F): CA 63.687 63.687 59.130 4.557 RESID 7 (F): CB 39.656 39.656 38.257 1.399 RESID 7 (F): H 10.276 10.276 9.755 0.521 RESID 8 (K): N 115.026 115.026 122.313 -7.287 RESID 8 (K): HA 3.800 3.800 3.935 -0.135 RESID 8 (K): CA 59.944 59.944 57.137 2.807 RESID 8 (K): CB 33.852 33.852 31.465 2.387 RESID 8 (K): H 8.707 8.707 7.175 1.532 RESID 9 (Q): N 113.774 113.774 117.129 -3.355 RESID 9 (Q): HA 4.178 4.178 4.067 0.111 RESID 9 (Q): C 173.193 173.193 177.319 -4.126 RESID 9 (Q): CA 56.741 56.741 57.973 -1.232 RESID 9 (Q): CB 30.065 30.065 29.199 0.866 RESID 9 (Q): H 7.343 7.343 7.655 -0.312 RESID 10 (R): N 119.156 119.156 117.048 2.108 RESID 10 (R): HA 4.248 4.248 4.408 -0.160 RESID 10 (R): CA 57.555 57.555 56.426 1.129 RESID 10 (R): CB 31.771 31.771 32.641 -0.870 RESID 10 (R): H 7.912 7.912 7.907 0.005 RESID 11 (R): N 120.777 120.777 119.515 1.262 RESID 11 (R): HA 4.685 4.685 4.740 -0.055 RESID 11 (R): CA 53.161 53.161 54.524 -1.363 RESID 11 (R): CB 32.773 32.773 31.646 1.127 RESID 11 (R): H 7.341 7.341 8.084 -0.743 RESID 12 (T): N 116.696 116.696 110.889 5.807 RESID 12 (T): HA 4.358 4.358 4.722 -0.364 RESID 12 (T): C 175.056 175.056 175.769 -0.713 RESID 12 (T): CA 61.795 61.795 59.625 2.170 RESID 12 (T): CB 71.050 71.050 71.883 -0.833 RESID 12 (T): H 8.855 8.855 7.940 0.915 RESID 13 (F): N 123.894 123.894 122.648 1.246 RESID 13 (F): HA 4.043 4.043 4.633 -0.590 RESID 13 (F): C 176.234 176.234 176.909 -0.675 RESID 13 (F): CA 62.947 62.947 61.735 1.212 RESID 13 (F): CB 39.571 39.571 39.629 -0.058 RESID 13 (F): H 9.221 9.221 8.914 0.307 RESID 14 (E): N 116.516 116.516 117.415 -0.899 RESID 14 (E): HA 3.812 3.812 3.679 0.133 RESID 14 (E): CA 60.699 60.699 59.487 1.212 RESID 14 (E): CB 28.943 28.943 29.297 -0.354 RESID 14 (E): H 9.002 9.002 8.673 0.329 RESID 15 (Q): N 119.291 119.291 117.619 1.672 RESID 15 (Q): HA 4.024 4.024 4.114 -0.090 RESID 15 (Q): C 175.263 175.263 178.523 -3.260 RESID 15 (Q): CA 58.800 58.800 58.191 0.609 RESID 15 (Q): CB 29.300 29.300 28.254 1.046 RESID 15 (Q): H 7.706 7.706 7.647 0.059 RESID 16 (R): N 122.883 122.883 120.888 1.995 RESID 16 (R): HA 4.235 4.235 4.151 0.084 RESID 16 (R): CA 61.660 61.660 59.728 1.932 RESID 16 (R): CB 30.877 30.877 30.218 0.659 RESID 16 (R): H 8.567 8.567 8.392 0.175 RESID 17 (V): N 118.523 118.523 120.635 -2.112 RESID 17 (V): HA 3.865 3.865 3.779 0.086 RESID 17 (V): C 174.213 174.213 178.337 -4.124 RESID 17 (V): CA 65.550 65.550 66.459 -0.909 RESID 17 (V): CB 32.171 32.171 31.490 0.681 RESID 17 (V): H 8.430 8.430 8.314 0.116 RESID 18 (E): N 120.170 120.170 119.499 0.671 RESID 18 (E): HA 4.212 4.212 3.951 0.261 RESID 18 (E): C 175.758 175.758 179.060 -3.302 RESID 18 (E): CA 58.488 58.488 59.438 -0.950 RESID 18 (E): CB 29.360 29.360 28.874 0.486 RESID 18 (E): H 7.423 7.423 8.238 -0.815 RESID 19 (D): N 121.273 121.273 121.236 0.037 RESID 19 (D): HA 4.384 4.384 4.357 0.027 RESID 19 (D): C 177.016 177.016 178.840 -1.824 RESID 19 (D): CA 56.900 56.900 57.488 -0.588 RESID 19 (D): CB 41.884 41.884 40.490 1.394 RESID 19 (D): H 7.955 7.955 8.247 -0.292 RESID 20 (V): N 119.523 119.523 119.969 -0.446 RESID 20 (V): HA 3.232 3.232 3.300 -0.068 RESID 20 (V): C 173.876 173.876 177.757 -3.881 RESID 20 (V): CA 66.128 66.128 67.021 -0.893 RESID 20 (V): CB 31.099 31.099 31.524 -0.425 RESID 20 (V): H 7.818 7.818 8.228 -0.410 RESID 21 (R): N 120.310 120.310 119.882 0.428 RESID 21 (R): HA 3.803 3.803 3.860 -0.057 RESID 21 (R): CA 59.934 59.934 59.809 0.125 RESID 21 (R): CB 30.076 30.076 30.280 -0.204 RESID 21 (R): H 8.037 8.037 8.049 -0.012 RESID 22 (L): N 118.660 118.660 120.053 -1.393 RESID 22 (L): HA 4.094 4.094 3.933 0.161 RESID 22 (L): C 177.626 177.626 179.145 -1.519 RESID 22 (L): CA 57.738 57.738 58.114 -0.376 RESID 22 (L): CB 42.222 42.222 41.937 0.285 RESID 22 (L): H 8.050 8.050 8.227 -0.177 RESID 23 (I): N 122.825 122.825 119.312 3.513 RESID 23 (I): HA 4.122 4.122 3.674 0.448 RESID 23 (I): C 176.226 176.226 178.078 -1.852 RESID 23 (I): CA 61.243 61.243 64.526 -3.284 RESID 23 (I): CB 38.268 38.268 37.376 0.892 RESID 23 (I): H 8.390 8.390 8.647 -0.257 RESID 24 (R): N 122.365 122.365 119.141 3.224 RESID 24 (R): HA 4.017 4.017 4.071 -0.054 RESID 24 (R): CA 57.684 57.684 57.910 -0.226 RESID 24 (R): CB 28.817 28.817 29.483 -0.666 RESID 24 (R): H 8.540 8.540 8.206 0.334 RESID 25 (E): N 118.383 118.383 118.521 -0.138 RESID 25 (E): HA 4.044 4.044 4.112 -0.068 RESID 25 (E): CA 58.680 58.680 58.417 0.263 RESID 25 (E): CB 29.850 29.850 29.572 0.278 RESID 25 (E): H 7.287 7.287 7.734 -0.447 RESID 26 (Q): N 117.165 117.165 116.360 0.805 RESID 26 (Q): HA 3.948 3.948 4.068 -0.120 RESID 26 (Q): C 176.221 176.221 176.898 -0.677 RESID 26 (Q): CA 57.638 57.638 57.247 0.391 RESID 26 (Q): CB 30.320 30.320 29.468 0.852 RESID 26 (Q): H 7.423 7.423 8.151 -0.728 RESID 27 (H): N 117.140 117.140 117.772 -0.632 RESID 27 (H): HA 4.866 4.866 5.073 -0.207 RESID 27 (H): CA 53.305 53.305 52.591 0.714 RESID 27 (H): CB 30.917 30.917 30.739 0.178 RESID 27 (H): H 8.254 8.254 8.054 0.200 RESID 28 (P): HA 4.609 4.609 4.522 0.087 RESID 28 (P): CA 64.881 64.881 64.784 0.097 RESID 28 (P): CB 32.554 32.554 32.026 0.528 RESID 29 (T): N 107.339 107.339 109.817 -2.478 RESID 29 (T): HA 4.644 4.644 4.337 0.307 RESID 29 (T): C 172.933 172.933 174.265 -1.332 RESID 29 (T): CA 60.600 60.600 62.834 -2.234 RESID 29 (T): CB 68.520 68.520 68.627 -0.107 RESID 29 (T): H 7.764 7.764 8.420 -0.656 RESID 30 (K): N 118.273 118.273 120.674 -2.401 RESID 30 (K): HA 4.926 4.926 5.140 -0.214 RESID 30 (K): C 175.010 175.010 174.580 0.430 RESID 30 (K): CA 53.740 53.740 54.790 -1.050 RESID 30 (K): CB 36.445 36.445 36.053 0.392 RESID 30 (K): H 7.478 7.478 7.819 -0.341 RESID 31 (I): N 123.498 123.498 121.241 2.257 RESID 31 (I): HA 4.139 4.139 4.287 -0.148 RESID 31 (I): CA 54.669 54.669 56.172 -1.503 RESID 31 (I): CB 38.427 38.427 39.859 -1.432 RESID 31 (I): H 9.235 9.235 8.681 0.554 RESID 32 (P): HA 5.212 5.212 4.443 0.769 RESID 32 (P): C 174.832 174.832 175.258 -0.426 RESID 32 (P): CA 61.678 61.678 62.134 -0.456 RESID 32 (P): CB 30.993 30.993 30.944 0.049 RESID 33 (V): N 124.964 124.964 124.109 0.855 RESID 33 (V): HA 5.234 5.234 5.026 0.208 RESID 33 (V): CA 59.611 59.611 60.510 -0.898 RESID 33 (V): CB 35.711 35.711 35.934 -0.223 RESID 33 (V): H 9.289 9.289 8.914 0.375 RESID 34 (I): N 127.908 127.908 124.543 3.365 RESID 34 (I): HA 4.742 4.742 4.414 0.328 RESID 34 (I): CA 56.330 56.330 59.532 -3.201 RESID 34 (I): CB 36.629 36.629 41.992 -5.364 RESID 34 (I): H 8.594 8.594 8.737 -0.143 RESID 35 (I): N 125.405 125.405 126.709 -1.304 RESID 35 (I): HA 4.879 4.879 5.300 -0.421 RESID 35 (I): C 176.126 176.126 174.289 1.837 RESID 35 (I): CA 60.923 60.923 59.398 1.525 RESID 35 (I): CB 38.968 38.968 40.821 -1.853 RESID 35 (I): H 8.545 8.545 8.372 0.173 RESID 36 (E): N 124.153 124.153 127.658 -3.505 RESID 36 (E): HA 4.789 4.789 4.946 -0.157 RESID 36 (E): C 173.645 173.645 175.500 -1.855 RESID 36 (E): CA 54.282 54.282 54.289 -0.007 RESID 36 (E): CB 35.401 35.401 34.637 0.764 RESID 36 (E): H 8.363 8.363 8.840 -0.477 RESID 37 (R): N 123.957 123.957 126.340 -2.383 RESID 37 (R): HA 2.804 2.804 4.506 -1.702 RESID 37 (R): C 176.456 176.456 176.402 0.054 RESID 37 (R): CA 56.120 56.120 56.233 -0.113 RESID 37 (R): CB 31.500 31.500 30.600 0.900 RESID 37 (R): H 8.853 8.853 8.828 0.025 RESID 38 (Y): N 129.636 129.636 127.340 2.296 RESID 38 (Y): HA 4.311 4.311 4.355 -0.044 RESID 38 (Y): CA 57.907 57.907 59.546 -1.639 RESID 38 (Y): CB 39.567 39.567 39.615 -0.048 RESID 38 (Y): H 8.663 8.663 8.628 0.035 RESID 39 (K): N 130.772 130.772 128.003 2.769 RESID 39 (K): HA 3.848 3.848 3.865 -0.017 RESID 39 (K): CA 58.986 58.986 58.254 0.732 RESID 39 (K): CB 31.777 31.777 31.837 -0.060 RESID 39 (K): H 8.389 8.389 8.294 0.095 RESID 40 (G): N 106.013 106.013 104.793 1.220 RESID 40 (G): C 173.407 173.407 174.229 -0.822 RESID 40 (G): CA 44.796 44.796 44.909 -0.113 RESID 40 (G): H 5.643 5.643 6.644 -1.001 RESID 41 (E): N 123.519 123.519 118.803 4.716 RESID 41 (E): HA 4.265 4.265 4.497 -0.232 RESID 41 (E): C 176.231 176.231 174.905 1.326 RESID 41 (E): CA 56.365 56.365 56.443 -0.078 RESID 41 (E): CB 31.077 31.077 32.005 -0.928 RESID 41 (E): H 7.464 7.464 7.376 0.088 RESID 42 (K): N 124.405 124.405 127.096 -2.691 RESID 42 (K): HA 4.669 4.669 4.460 0.209 RESID 42 (K): C 177.170 177.170 176.303 0.867 RESID 42 (K): CA 55.750 55.750 55.570 0.180 RESID 42 (K): CB 34.929 34.929 30.843 4.086 RESID 42 (K): H 8.895 8.895 8.672 0.223 RESID 43 (Q): N 119.903 119.903 119.572 0.331 RESID 43 (Q): HA 4.541 4.541 4.127 0.414 RESID 43 (Q): C 177.260 177.260 176.022 1.238 RESID 43 (Q): CA 57.566 57.566 58.046 -0.480 RESID 43 (Q): CB 30.620 30.620 29.186 1.434 RESID 43 (Q): H 8.459 8.459 7.759 0.700 RESID 44 (L): N 121.272 121.272 120.557 0.715 RESID 44 (L): HA 4.726 4.726 4.748 -0.022 RESID 44 (L): CA 53.165 53.165 51.934 1.231 RESID 44 (L): CB 43.444 43.444 41.728 1.716 RESID 44 (L): H 9.002 9.002 8.095 0.907 RESID 45 (P): HA 4.722 4.722 4.587 0.135 RESID 45 (P): CA 62.169 62.169 62.254 -0.085 RESID 45 (P): CB 32.722 32.722 32.494 0.228 RESID 46 (V): N 118.403 118.403 124.250 -5.847 RESID 46 (V): HA 4.009 4.009 4.459 -0.450 RESID 46 (V): C 173.416 173.416 177.013 -3.597 RESID 46 (V): CA 62.413 62.413 62.288 0.125 RESID 46 (V): CB 33.087 33.087 31.383 1.704 RESID 46 (V): H 8.349 8.349 8.536 -0.187 RESID 47 (L): N 128.653 128.653 129.008 -0.355 RESID 47 (L): HA 4.452 4.452 4.200 0.252 RESID 47 (L): CA 54.758 54.758 57.075 -2.317 RESID 47 (L): CB 44.076 44.076 42.167 1.909 RESID 47 (L): H 8.064 8.064 8.929 -0.865 RESID 48 (D): N 121.042 121.042 114.807 6.235 RESID 48 (D): HA 4.347 4.347 4.629 -0.282 RESID 48 (D): CA 55.600 55.600 54.131 1.469 RESID 48 (D): CB 40.407 40.407 42.075 -1.668 RESID 48 (D): H 8.649 8.649 8.362 0.287 RESID 49 (K): N 118.877 118.877 120.257 -1.380 RESID 49 (K): HA 4.541 4.541 4.349 0.192 RESID 49 (K): C 179.744 179.744 176.432 3.312 RESID 49 (K): CA 54.099 54.099 57.740 -3.641 RESID 49 (K): CB 35.378 35.378 33.001 2.377 RESID 49 (K): H 7.287 7.287 8.072 -0.785 RESID 50 (T): N 114.691 114.691 112.185 2.506 RESID 50 (T): HA 4.628 4.628 4.649 -0.021 RESID 50 (T): CA 63.920 63.920 62.534 1.386 RESID 50 (T): CB 71.365 71.365 71.112 0.253 RESID 50 (T): H 8.064 8.064 8.520 -0.456 RESID 51 (K): N 120.273 120.273 120.875 -0.602 RESID 51 (K): HA 4.570 4.570 4.944 -0.374 RESID 51 (K): CA 54.997 54.997 55.311 -0.314 RESID 51 (K): CB 32.700 32.700 36.724 -4.024 RESID 51 (K): H 7.192 7.192 7.604 -0.412 RESID 52 (F): N 121.816 121.816 117.705 4.111 RESID 52 (F): HA 5.503 5.503 4.843 0.660 RESID 52 (F): CA 56.104 56.104 56.984 -0.880 RESID 52 (F): CB 43.188 43.188 41.014 2.174 RESID 52 (F): H 9.466 9.466 8.989 0.477 RESID 53 (L): N 120.846 120.846 124.985 -4.139 RESID 53 (L): HA 5.135 5.135 4.866 0.269 RESID 53 (L): C 175.042 175.042 176.891 -1.849 RESID 53 (L): CA 52.916 52.916 53.980 -1.064 RESID 53 (L): CB 45.242 45.242 41.959 3.283 RESID 53 (L): H 8.608 8.608 8.656 -0.048 RESID 54 (V): N 123.773 123.773 126.506 -2.733 RESID 54 (V): HA 4.755 4.755 4.442 0.313 RESID 54 (V): CA 58.622 58.622 59.340 -0.718 RESID 54 (V): CB 35.150 35.150 32.403 2.747 RESID 54 (V): H 8.801 8.801 8.746 0.055 RESID 55 (P): HA 4.435 4.435 4.588 -0.153 RESID 55 (P): C 176.427 176.427 177.950 -1.523 RESID 55 (P): CA 64.298 64.298 62.914 1.384 RESID 55 (P): CB 32.822 32.822 32.100 0.722 RESID 56 (D): N 121.214 121.214 124.711 -3.497 RESID 56 (D): HA 3.880 3.880 4.282 -0.402 RESID 56 (D): CA 56.742 56.742 57.313 -0.571 RESID 56 (D): CB 40.481 40.481 40.232 0.249 RESID 56 (D): H 8.336 8.336 8.930 -0.594 RESID 57 (H): N 114.277 114.277 117.344 -3.067 RESID 57 (H): HA 4.772 4.772 4.426 0.346 RESID 57 (H): C 174.806 174.806 175.997 -1.191 RESID 57 (H): CA 55.688 55.688 57.802 -2.114 RESID 57 (H): CB 30.450 30.450 29.629 0.821 RESID 57 (H): H 7.464 7.464 8.389 -0.925 RESID 58 (V): N 123.531 123.531 121.127 2.404 RESID 58 (V): HA 3.909 3.909 3.924 -0.015 RESID 58 (V): C 177.148 177.148 174.950 2.198 RESID 58 (V): CA 62.900 62.900 62.950 -0.050 RESID 58 (V): CB 32.320 32.320 32.014 0.305 RESID 58 (V): H 7.261 7.261 7.794 -0.533 RESID 59 (N): N 124.147 124.147 124.541 -0.394 RESID 59 (N): HA 5.174 5.174 5.121 0.053 RESID 59 (N): C 175.176 175.176 175.963 -0.787 RESID 59 (N): CA 51.374 51.374 51.882 -0.508 RESID 59 (N): CB 40.038 40.038 40.014 0.023 RESID 59 (N): H 8.819 8.819 8.293 0.526 RESID 60 (M): N 117.583 117.583 120.324 -2.741 RESID 60 (M): HA 4.425 4.425 4.203 0.222 RESID 60 (M): CA 57.271 57.271 58.093 -0.822 RESID 60 (M): CB 30.063 30.063 32.553 -2.490 RESID 60 (M): H 8.023 8.023 8.778 -0.755 RESID 61 (S): N 115.027 115.027 115.511 -0.484 RESID 61 (S): HA 4.138 4.138 4.096 0.042 RESID 61 (S): C 178.809 178.809 176.597 2.212 RESID 61 (S): CA 61.553 61.553 61.465 0.088 RESID 61 (S): CB 62.581 62.581 62.864 -0.283 RESID 61 (S): H 8.350 8.350 8.025 0.325 RESID 62 (E): N 123.657 123.657 122.471 1.186 RESID 62 (E): HA 3.979 3.979 4.058 -0.079 RESID 62 (E): C 176.456 176.456 178.475 -2.019 RESID 62 (E): CA 58.726 58.726 58.962 -0.236 RESID 62 (E): CB 29.700 29.700 29.390 0.310 RESID 62 (E): H 7.994 7.994 8.524 -0.530 RESID 63 (L): N 121.225 121.225 121.201 0.024 RESID 63 (L): HA 3.949 3.949 3.962 -0.013 RESID 63 (L): C 178.113 178.113 178.635 -0.522 RESID 63 (L): CA 57.860 57.860 58.083 -0.223 RESID 63 (L): CB 41.526 41.526 41.769 -0.243 RESID 63 (L): H 8.223 8.223 8.210 0.013 RESID 64 (I): N 119.273 119.273 119.633 -0.360 RESID 64 (I): HA 3.375 3.375 3.671 -0.296 RESID 64 (I): CA 66.723 66.723 66.186 0.537 RESID 64 (I): CB 38.161 38.161 37.860 0.301 RESID 64 (I): H 8.301 8.301 8.370 -0.069 RESID 65 (K): N 119.143 119.143 120.313 -1.170 RESID 65 (K): HA 3.703 3.703 3.926 -0.223 RESID 65 (K): C 173.869 173.869 179.016 -5.147 RESID 65 (K): CA 60.451 60.451 59.754 0.697 RESID 65 (K): CB 32.300 32.300 32.440 -0.140 RESID 65 (K): H 7.300 7.300 7.793 -0.493 RESID 66 (I): N 120.527 120.527 121.163 -0.636 RESID 66 (I): HA 3.541 3.541 3.717 -0.176 RESID 66 (I): C 176.459 176.459 177.519 -1.060 RESID 66 (I): CA 65.290 65.290 64.111 1.179 RESID 66 (I): CB 38.254 38.254 37.614 0.640 RESID 66 (I): H 8.048 8.048 7.969 0.079 RESID 67 (I): N 121.527 121.527 121.029 0.498 RESID 67 (I): HA 3.336 3.336 3.546 -0.210 RESID 67 (I): C 178.102 178.102 178.005 0.097 RESID 67 (I): CA 63.952 63.952 64.129 -0.178 RESID 67 (I): CB 35.891 35.891 36.284 -0.393 RESID 67 (I): H 8.308 8.308 7.864 0.444 RESID 68 (R): N 119.384 119.384 119.534 -0.150 RESID 68 (R): HA 2.970 2.970 3.121 -0.151 RESID 68 (R): C 172.723 172.723 178.136 -5.413 RESID 68 (R): CA 60.704 60.704 58.850 1.854 RESID 68 (R): CB 30.320 30.320 29.514 0.806 RESID 68 (R): H 8.336 8.336 8.096 0.240 RESID 69 (R): N 117.648 117.648 117.880 -0.232 RESID 69 (R): HA 4.138 4.138 3.989 0.149 RESID 69 (R): C 172.480 172.480 178.652 -6.172 RESID 69 (R): CA 58.645 58.645 58.438 0.207 RESID 69 (R): CB 29.779 29.779 30.024 -0.245 RESID 69 (R): H 7.432 7.432 7.437 -0.005 RESID 70 (R): N 124.006 124.006 117.650 6.356 RESID 70 (R): HA 4.074 4.074 4.079 -0.005 RESID 70 (R): C 178.799 178.799 177.535 1.264 RESID 70 (R): CA 58.385 58.385 57.044 1.341 RESID 70 (R): CB 30.043 30.043 30.505 -0.462 RESID 70 (R): H 8.212 8.212 7.995 0.217 RESID 71 (L): N 117.764 117.764 119.566 -1.802 RESID 71 (L): HA 4.085 4.085 4.287 -0.202 RESID 71 (L): CA 55.063 55.063 54.658 0.405 RESID 71 (L): CB 43.100 43.100 42.098 1.002 RESID 71 (L): H 7.750 7.750 7.752 -0.002 RESID 72 (Q): N 115.522 115.522 121.285 -5.763 RESID 72 (Q): HA 3.839 3.839 4.189 -0.350 RESID 72 (Q): C 175.744 175.744 175.026 0.718 RESID 72 (Q): CA 56.409 56.409 55.759 0.650 RESID 72 (Q): CB 25.959 25.959 26.990 -1.031 RESID 72 (Q): H 7.751 7.751 8.687 -0.936 RESID 73 (L): N 115.900 115.900 121.748 -5.848 RESID 73 (L): HA 4.254 4.254 4.366 -0.112 RESID 73 (L): C 178.568 178.568 176.633 1.935 RESID 73 (L): CA 54.468 54.468 54.265 0.203 RESID 73 (L): CB 42.050 42.050 41.577 0.473 RESID 73 (L): H 7.573 7.573 7.570 0.003 RESID 74 (N): N 122.154 122.154 122.844 -0.690 RESID 74 (N): HA 4.684 4.684 4.675 0.009 RESID 74 (N): C 174.122 174.122 176.603 -2.481 RESID 74 (N): CA 52.724 52.724 53.025 -0.301 RESID 74 (N): CB 39.579 39.579 39.628 -0.049 RESID 74 (N): H 8.949 8.949 8.448 0.501 RESID 75 (A): N 124.274 124.274 123.263 1.011 RESID 75 (A): HA 3.972 3.972 4.119 -0.147 RESID 75 (A): C 178.113 178.113 178.016 0.097 RESID 75 (A): CA 54.900 54.900 54.665 0.235 RESID 75 (A): CB 18.708 18.708 18.853 -0.145 RESID 75 (A): H 8.690 8.690 8.649 0.041 RESID 76 (N): N 112.911 112.911 114.703 -1.792 RESID 76 (N): HA 4.589 4.589 4.640 -0.051 RESID 76 (N): C 175.515 175.515 175.503 0.012 RESID 76 (N): CA 53.276 53.276 54.115 -0.840 RESID 76 (N): CB 38.343 38.343 38.290 0.053 RESID 76 (N): H 8.340 8.340 8.132 0.208 RESID 77 (Q): N 121.144 121.144 119.720 1.424 RESID 77 (Q): HA 4.287 4.287 4.435 -0.148 RESID 77 (Q): C 175.053 175.053 175.262 -0.209 RESID 77 (Q): CA 55.856 55.856 55.152 0.704 RESID 77 (Q): CB 30.320 30.320 28.689 1.631 RESID 77 (Q): H 7.546 7.546 7.827 -0.281 RESID 78 (A): N 131.146 131.146 129.504 1.642 RESID 78 (A): HA 4.179 4.179 4.419 -0.240 RESID 78 (A): C 176.453 176.453 175.838 0.615 RESID 78 (A): CA 52.852 52.852 51.822 1.030 RESID 78 (A): CB 20.074 20.074 19.053 1.021 RESID 78 (A): H 8.730 8.730 8.817 -0.087 RESID 79 (F): N 119.860 119.860 125.961 -6.101 RESID 79 (F): HA 4.453 4.453 4.983 -0.530 RESID 79 (F): C 171.834 171.834 174.072 -2.238 RESID 79 (F): CA 59.115 59.115 57.607 1.508 RESID 79 (F): CB 42.246 42.246 41.064 1.182 RESID 79 (F): H 7.601 7.601 7.983 -0.382 RESID 80 (F): N 126.800 126.800 126.288 0.512 RESID 80 (F): HA 4.396 4.396 4.434 -0.038 RESID 80 (F): C 173.169 173.169 173.308 -0.139 RESID 80 (F): CA 56.859 56.859 56.576 0.283 RESID 80 (F): CB 41.946 41.946 43.136 -1.190 RESID 80 (F): H 8.504 8.504 8.445 0.059 RESID 81 (L): N 122.590 122.590 125.329 -2.739 RESID 81 (L): HA 4.902 4.902 4.808 0.094 RESID 81 (L): CA 53.108 53.108 54.052 -0.944 RESID 81 (L): CB 45.781 45.781 42.947 2.833 RESID 81 (L): H 8.159 8.159 8.383 -0.224 RESID 82 (L): N 126.414 126.414 126.142 0.272 RESID 82 (L): HA 4.807 4.807 4.706 0.101 RESID 82 (L): C 174.204 174.204 176.718 -2.514 RESID 82 (L): CA 54.200 54.200 53.658 0.541 RESID 82 (L): CB 43.650 43.650 43.029 0.621 RESID 82 (L): H 9.347 9.347 8.932 0.415 RESID 83 (V): N 123.910 123.910 120.870 3.040 RESID 83 (V): HA 4.466 4.466 4.493 -0.027 RESID 83 (V): C 175.891 175.891 176.633 -0.742 RESID 83 (V): CA 61.339 61.339 61.910 -0.571 RESID 83 (V): CB 34.013 34.013 31.069 2.944 RESID 83 (V): H 8.676 8.676 8.601 0.075 RESID 84 (N): N 127.149 127.149 125.932 1.217 RESID 84 (N): HA 4.384 4.384 4.336 0.048 RESID 84 (N): CA 54.494 54.494 54.050 0.444 RESID 84 (N): CB 37.933 37.933 36.336 1.597 RESID 84 (N): H 9.630 9.630 9.139 0.491 RESID 85 (G): N 101.905 101.905 105.306 -3.401 RESID 85 (G): C 175.112 175.112 173.671 1.441 RESID 85 (G): CA 45.624 45.624 45.251 0.373 RESID 85 (G): H 8.670 8.670 7.961 0.709 RESID 86 (H): N 117.905 117.905 122.592 -4.687 RESID 86 (H): HA 5.039 5.039 4.687 0.352 RESID 86 (H): CA 53.890 53.890 54.861 -0.971 RESID 86 (H): CB 30.888 30.888 31.502 -0.613 RESID 86 (H): H 7.927 7.927 8.247 -0.320 RESID 87 (S): N 118.646 118.646 122.128 -3.482 RESID 87 (S): HA 4.397 4.397 4.465 -0.068 RESID 87 (S): C 175.275 175.275 174.193 1.082 RESID 87 (S): CA 58.414 58.414 58.926 -0.512 RESID 87 (S): CB 63.772 63.772 63.910 -0.138 RESID 87 (S): H 8.927 8.927 9.210 -0.283 RESID 88 (M): N 126.013 126.013 122.000 4.013 RESID 88 (M): HA 4.851 4.851 4.519 0.332 RESID 88 (M): C 178.796 178.796 176.015 2.781 RESID 88 (M): CA 54.727 54.727 54.804 -0.077 RESID 88 (M): CB 33.309 33.309 33.118 0.191 RESID 88 (M): H 9.088 9.088 8.394 0.694 RESID 89 (V): N 121.153 121.153 122.143 -0.990 RESID 89 (V): HA 4.057 4.057 3.714 0.343 RESID 89 (V): C 176.695 176.695 176.436 0.259 RESID 89 (V): CA 63.592 63.592 65.200 -1.608 RESID 89 (V): CB 32.422 32.422 31.233 1.189 RESID 89 (V): H 8.144 8.144 8.249 -0.105 RESID 90 (S): N 116.778 116.778 108.138 8.640 RESID 90 (S): HA 4.561 4.561 4.484 0.077 RESID 90 (S): C 173.898 173.898 174.133 -0.235 RESID 90 (S): CA 57.895 57.895 57.047 0.848 RESID 90 (S): CB 63.133 63.133 63.734 -0.602 RESID 90 (S): H 8.322 8.322 7.688 0.634 RESID 91 (V): N 120.735 120.735 123.976 -3.241 RESID 91 (V): HA 4.286 4.286 4.005 0.281 RESID 91 (V): CA 62.846 62.846 62.302 0.544 RESID 91 (V): CB 32.069 32.069 33.387 -1.318 RESID 91 (V): H 8.036 8.036 7.239 0.797 RESID 92 (S): N 118.146 118.146 123.679 -5.533 RESID 92 (S): HA 4.549 4.549 4.464 0.085 RESID 92 (S): CA 57.813 57.813 59.006 -1.193 RESID 92 (S): CB 63.488 63.488 63.006 0.482 RESID 92 (S): H 8.470 8.470 8.639 -0.169 RESID 93 (T): N 119.747 119.747 120.033 -0.286 RESID 93 (T): HA 4.467 4.467 4.383 0.084 RESID 93 (T): CA 61.005 61.005 61.599 -0.594 RESID 93 (T): CB 70.592 70.592 68.792 1.800 RESID 93 (T): H 7.382 7.382 7.600 -0.218 RESID 94 (P): HA 4.424 4.424 4.632 -0.208 RESID 94 (P): CA 63.060 63.060 62.577 0.483 RESID 94 (P): CB 32.798 32.798 32.519 0.279 RESID 95 (I): N 124.894 124.894 123.787 1.107 RESID 95 (I): HA 3.984 3.984 3.879 0.105 RESID 95 (I): CA 63.963 63.963 62.263 1.700 RESID 95 (I): CB 38.200 38.200 38.162 0.038 RESID 95 (I): H 9.358 9.358 8.607 0.751 RESID 96 (S): N 117.523 117.523 116.115 1.408 RESID 96 (S): HA 4.004 4.004 4.116 -0.112 RESID 96 (S): CA 61.700 61.700 61.850 -0.150 RESID 96 (S): CB 61.400 61.400 62.701 -1.301 RESID 96 (S): H 8.202 8.202 8.070 0.132 RESID 97 (E): N 123.657 123.657 122.019 1.638 RESID 97 (E): HA 4.282 4.282 4.210 0.072 RESID 97 (E): CA 58.700 58.700 58.495 0.206 RESID 97 (E): CB 29.800 29.800 29.258 0.542 RESID 97 (E): H 7.301 7.301 7.716 -0.415 RESID 98 (V): N 121.907 121.907 120.396 1.511 RESID 98 (V): HA 3.797 3.797 3.748 0.049 RESID 98 (V): CA 65.949 65.949 66.842 -0.893 RESID 98 (V): CB 32.186 32.186 31.318 0.868 RESID 98 (V): H 7.410 7.410 7.812 -0.402 RESID 99 (Y): N 119.526 119.526 121.336 -1.810 RESID 99 (Y): HA 4.016 4.016 3.965 0.051 RESID 99 (Y): C 175.741 175.741 177.190 -1.449 RESID 99 (Y): CA 62.229 62.229 61.766 0.463 RESID 99 (Y): CB 38.967 38.967 38.533 0.434 RESID 99 (Y): H 9.071 9.071 8.496 0.575 RESID 100 (E): N 114.405 114.405 118.490 -4.085 RESID 100 (E): HA 3.850 3.850 3.828 0.022 RESID 100 (E): C 178.094 178.094 178.454 -0.360 RESID 100 (E): CA 58.920 58.920 58.457 0.463 RESID 100 (E): CB 29.481 29.481 29.142 0.339 RESID 100 (E): H 7.342 7.342 8.316 -0.974 RESID 101 (S): N 109.656 109.656 114.391 -4.735 RESID 101 (S): HA 4.529 4.529 4.407 0.122 RESID 101 (S): C 176.681 176.681 175.402 1.279 RESID 101 (S): CA 60.313 60.313 60.655 -0.342 RESID 101 (S): CB 64.703 64.703 64.050 0.653 RESID 101 (S): H 7.410 7.410 7.694 -0.284 RESID 102 (E): N 117.283 117.283 118.728 -1.445 RESID 102 (E): HA 4.721 4.721 4.612 0.109 RESID 102 (E): CA 55.592 55.592 55.095 0.497 RESID 102 (E): CB 30.564 30.564 30.235 0.329 RESID 102 (E): H 8.500 8.500 8.181 0.319 RESID 103 (K): N 118.772 118.772 120.852 -2.080 RESID 103 (K): HA 4.179 4.179 4.215 -0.036 RESID 103 (K): C 175.032 175.032 177.062 -2.030 RESID 103 (K): CA 57.154 57.154 57.526 -0.372 RESID 103 (K): CB 32.238 32.238 32.705 -0.467 RESID 103 (K): H 7.777 7.777 7.535 0.242 RESID 104 (D): N 124.024 124.024 126.588 -2.564 RESID 104 (D): HA 5.032 5.032 4.822 0.210 RESID 104 (D): C 177.548 177.548 178.063 -0.515 RESID 104 (D): CA 53.882 53.882 52.876 1.006 RESID 104 (D): CB 43.420 43.420 41.660 1.760 RESID 104 (D): H 9.030 9.030 8.929 0.101 RESID 105 (E): N 125.669 125.669 118.235 7.434 RESID 105 (E): HA 4.179 4.179 4.261 -0.082 RESID 105 (E): CA 59.526 59.526 58.648 0.878 RESID 105 (E): CB 30.036 30.036 29.280 0.756 RESID 105 (E): H 8.894 8.894 8.831 0.063 RESID 106 (D): N 119.257 119.257 117.454 1.803 RESID 106 (D): HA 4.180 4.180 4.661 -0.481 RESID 106 (D): C 176.018 176.018 176.389 -0.371 RESID 106 (D): CA 54.750 54.750 54.492 0.258 RESID 106 (D): CB 40.250 40.250 41.780 -1.530 RESID 106 (D): H 9.838 9.838 8.406 1.432 RESID 107 (G): N 106.307 106.307 106.464 -0.157 RESID 107 (G): CA 45.125 45.125 45.093 0.032 RESID 107 (G): H 7.945 7.945 7.943 0.002 RESID 108 (F): N 124.389 124.389 119.217 5.172 RESID 108 (F): HA 4.670 4.670 4.640 0.030 RESID 108 (F): C 179.501 179.501 174.699 4.802 RESID 108 (F): CA 60.288 60.288 58.976 1.312 RESID 108 (F): CB 40.506 40.506 40.832 -0.326 RESID 108 (F): H 9.739 9.739 8.317 1.422 RESID 109 (L): N 120.814 120.814 121.882 -1.068 RESID 109 (L): HA 5.038 5.038 5.005 0.033 RESID 109 (L): CA 53.479 53.479 53.618 -0.139 RESID 109 (L): CB 45.197 45.197 43.738 1.459 RESID 109 (L): H 7.968 7.968 8.651 -0.683 RESID 110 (Y): N 127.403 127.403 126.697 0.706 RESID 110 (Y): HA 4.907 4.907 4.554 0.353 RESID 110 (Y): CA 59.259 59.259 59.150 0.109 RESID 110 (Y): CB 39.469 39.469 39.035 0.434 RESID 110 (Y): H 9.349 9.349 8.463 0.886 RESID 111 (M): N 120.344 120.344 123.687 -3.343 RESID 111 (M): HA 5.543 5.543 5.264 0.279 RESID 111 (M): CA 54.341 54.341 54.692 -0.351 RESID 111 (M): CB 36.894 36.894 35.351 1.543 RESID 111 (M): H 9.575 9.575 9.325 0.250 RESID 112 (V): N 121.026 121.026 125.343 -4.317 RESID 112 (V): HA 5.938 5.938 4.782 1.156 RESID 112 (V): C 176.696 176.696 175.905 0.791 RESID 112 (V): CA 59.068 59.068 61.089 -2.021 RESID 112 (V): CB 36.180 36.180 31.438 4.742 RESID 112 (V): H 8.730 8.730 9.228 -0.498 RESID 113 (Y): N 119.995 119.995 130.999 -11.004 RESID 113 (Y): HA 6.143 6.143 4.978 1.165 RESID 113 (Y): C 173.533 173.533 173.485 0.048 RESID 113 (Y): CA 54.165 54.165 56.947 -2.782 RESID 113 (Y): CB 43.667 43.667 38.672 4.995 RESID 113 (Y): H 8.172 8.172 9.090 -0.918 RESID 114 (A): N 120.454 120.454 130.068 -9.614 RESID 114 (A): HA 4.750 4.750 4.682 0.068 RESID 114 (A): C 176.007 176.007 175.472 0.535 RESID 114 (A): CA 51.356 51.356 50.505 0.851 RESID 114 (A): CB 24.623 24.623 22.149 2.474 RESID 114 (A): H 8.499 8.499 8.652 -0.153 RESID 115 (S): N 115.279 115.279 112.249 3.030 RESID 115 (S): HA 4.505 4.505 5.299 -0.794 RESID 115 (S): C 172.860 172.860 173.650 -0.790 RESID 115 (S): CA 58.837 58.837 57.928 0.909 RESID 115 (S): CB 63.798 63.798 64.570 -0.772 RESID 115 (S): H 9.823 9.823 8.483 1.340 RESID 116 (Q): N 117.398 117.398 118.765 -1.367 RESID 116 (Q): HA 4.453 4.453 3.593 0.860 RESID 116 (Q): C 173.181 173.181 173.961 -0.780 RESID 116 (Q): CA 54.024 54.024 54.249 -0.225 RESID 116 (Q): CB 32.179 32.179 29.866 2.313 RESID 116 (Q): H 7.165 7.165 7.239 -0.074 RESID 117 (E): N 118.885 118.885 119.639 -0.754 RESID 117 (E): HA 3.224 3.224 3.765 -0.541 RESID 117 (E): C 175.451 175.451 175.967 -0.516 RESID 117 (E): CA 56.917 56.917 58.253 -1.336 RESID 117 (E): CB 30.206 30.206 30.188 0.018 RESID 117 (E): H 7.873 7.873 8.272 -0.399 RESID 118 (T): N 110.883 110.883 107.412 3.471 RESID 118 (T): HA 4.074 4.074 4.145 -0.071 RESID 118 (T): C 173.234 173.234 173.897 -0.663 RESID 118 (T): CA 60.300 60.300 61.520 -1.220 RESID 118 (T): CB 70.118 70.118 69.524 0.594 RESID 118 (T): H 6.988 6.988 7.123 -0.135 RESID 119 (F): N 122.773 122.773 123.373 -0.600 RESID 119 (F): HA 4.397 4.397 4.541 -0.144 RESID 119 (F): C 175.045 175.045 177.001 -1.956 RESID 119 (F): CA 56.810 56.810 58.354 -1.544 RESID 119 (F): CB 39.349 39.349 39.292 0.057 RESID 119 (F): H 8.122 8.122 8.920 -0.798 N HA C CA CB H RESID 3 (S): -3.403 -0.221 1.050 1.690 -1.290 0.262 RESID 4 (E): 3.407 -0.129 -0.321 -1.211 0.032 -0.030 RESID 5 (K): 3.083 0.023 0.965 0.525 1.097 0.556 RESID 6 (T): 4.472 -0.149 -1.280 -1.119 -0.104 0.466 RESID 7 (F): 6.501 -0.561 ----- 4.557 1.399 0.521 RESID 8 (K): -7.287 -0.135 ----- 2.807 2.387 1.532 RESID 9 (Q): -3.355 0.111 -4.126 -1.232 0.866 -0.312 RESID 10 (R): 2.108 -0.160 ----- 1.129 -0.870 0.005 RESID 11 (R): 1.262 -0.055 ----- -1.363 1.127 -0.743 RESID 12 (T): 5.807 -0.364 -0.713 2.170 -0.833 0.915 RESID 13 (F): 1.246 -0.590 -0.675 1.212 -0.058 0.307 RESID 14 (E): -0.899 0.133 ----- 1.212 -0.354 0.329 RESID 15 (Q): 1.672 -0.090 -3.260 0.609 1.046 0.059 RESID 16 (R): 1.995 0.084 ----- 1.932 0.659 0.175 RESID 17 (V): -2.112 0.086 -4.124 -0.909 0.681 0.116 RESID 18 (E): 0.671 0.261 -3.302 -0.950 0.486 -0.815 RESID 19 (D): 0.037 0.027 -1.824 -0.588 1.394 -0.292 RESID 20 (V): -0.446 -0.068 -3.881 -0.893 -0.425 -0.410 RESID 21 (R): 0.428 -0.057 ----- 0.125 -0.204 -0.012 RESID 22 (L): -1.393 0.161 -1.519 -0.376 0.285 -0.177 RESID 23 (I): 3.513 0.448 -1.852 -3.284 0.892 -0.257 RESID 24 (R): 3.224 -0.054 ----- -0.226 -0.666 0.334 RESID 25 (E): -0.138 -0.068 ----- 0.263 0.278 -0.447 RESID 26 (Q): 0.805 -0.120 -0.677 0.391 0.852 -0.728 RESID 27 (H): -0.632 -0.207 ----- 0.714 0.178 0.200 RESID 28 (P): ----- 0.087 ----- 0.097 0.528 ----- RESID 29 (T): -2.478 0.307 -1.332 -2.234 -0.107 -0.656 RESID 30 (K): -2.401 -0.214 0.430 -1.050 0.392 -0.341 RESID 31 (I): 2.257 -0.148 ----- -1.503 -1.432 0.554 RESID 32 (P): ----- 0.769 -0.426 -0.456 0.049 ----- RESID 33 (V): 0.855 0.208 ----- -0.898 -0.223 0.375 RESID 34 (I): 3.365 0.328 ----- -3.201 -5.364 -0.143 RESID 35 (I): -1.304 -0.421 1.837 1.525 -1.853 0.173 RESID 36 (E): -3.505 -0.157 -1.855 -0.007 0.764 -0.477 RESID 37 (R): -2.383 -1.702 0.054 -0.113 0.900 0.025 RESID 38 (Y): 2.296 -0.044 ----- -1.639 -0.048 0.035 RESID 39 (K): 2.769 -0.017 ----- 0.732 -0.060 0.095 RESID 40 (G): 1.220 ----- -0.822 -0.113 ----- -1.001 RESID 41 (E): 4.716 -0.232 1.326 -0.078 -0.928 0.088 RESID 42 (K): -2.691 0.209 0.867 0.180 4.086 0.223 RESID 43 (Q): 0.331 0.414 1.238 -0.480 1.434 0.700 RESID 44 (L): 0.715 -0.022 ----- 1.231 1.716 0.907 RESID 45 (P): ----- 0.135 ----- -0.085 0.228 ----- RESID 46 (V): -5.847 -0.450 -3.597 0.125 1.704 -0.187 RESID 47 (L): -0.355 0.252 ----- -2.317 1.909 -0.865 RESID 48 (D): 6.235 -0.282 ----- 1.469 -1.668 0.287 RESID 49 (K): -1.380 0.192 3.312 -3.641 2.377 -0.785 RESID 50 (T): 2.506 -0.021 ----- 1.386 0.253 -0.456 RESID 51 (K): -0.602 -0.374 ----- -0.314 -4.024 -0.412 RESID 52 (F): 4.111 0.660 ----- -0.880 2.174 0.477 RESID 53 (L): -4.139 0.269 -1.849 -1.064 3.283 -0.048 RESID 54 (V): -2.733 0.313 ----- -0.718 2.747 0.055 RESID 55 (P): ----- -0.153 -1.523 1.384 0.722 ----- RESID 56 (D): -3.497 -0.402 ----- -0.571 0.249 -0.594 RESID 57 (H): -3.067 0.346 -1.191 -2.114 0.821 -0.925 RESID 58 (V): 2.404 -0.015 2.198 -0.050 0.305 -0.533 RESID 59 (N): -0.394 0.053 -0.787 -0.508 0.023 0.526 RESID 60 (M): -2.741 0.222 ----- -0.822 -2.490 -0.755 RESID 61 (S): -0.484 0.042 2.212 0.088 -0.283 0.325 RESID 62 (E): 1.186 -0.079 -2.019 -0.236 0.310 -0.530 RESID 63 (L): 0.024 -0.013 -0.522 -0.223 -0.243 0.013 RESID 64 (I): -0.360 -0.296 ----- 0.537 0.301 -0.069 RESID 65 (K): -1.170 -0.223 -5.147 0.697 -0.140 -0.493 RESID 66 (I): -0.636 -0.176 -1.060 1.179 0.640 0.079 RESID 67 (I): 0.498 -0.210 0.097 -0.178 -0.393 0.444 RESID 68 (R): -0.150 -0.151 -5.413 1.854 0.806 0.240 RESID 69 (R): -0.232 0.149 -6.172 0.207 -0.245 -0.005 RESID 70 (R): 6.356 -0.005 1.264 1.341 -0.462 0.217 RESID 71 (L): -1.802 -0.202 ----- 0.405 1.002 -0.002 RESID 72 (Q): -5.763 -0.350 0.718 0.650 -1.031 -0.936 RESID 73 (L): -5.848 -0.112 1.935 0.203 0.473 0.003 RESID 74 (N): -0.690 0.009 -2.481 -0.301 -0.049 0.501 RESID 75 (A): 1.011 -0.147 0.097 0.235 -0.145 0.041 RESID 76 (N): -1.792 -0.051 0.012 -0.840 0.053 0.208 RESID 77 (Q): 1.424 -0.148 -0.209 0.704 1.631 -0.281 RESID 78 (A): 1.642 -0.240 0.615 1.030 1.021 -0.087 RESID 79 (F): -6.101 -0.530 -2.238 1.508 1.182 -0.382 RESID 80 (F): 0.512 -0.038 -0.139 0.283 -1.190 0.059 RESID 81 (L): -2.739 0.094 ----- -0.944 2.833 -0.224 RESID 82 (L): 0.272 0.101 -2.514 0.541 0.621 0.415 RESID 83 (V): 3.040 -0.027 -0.742 -0.571 2.944 0.075 RESID 84 (N): 1.217 0.048 ----- 0.444 1.597 0.491 RESID 85 (G): -3.401 ----- 1.441 0.373 ----- 0.709 RESID 86 (H): -4.687 0.352 ----- -0.971 -0.613 -0.320 RESID 87 (S): -3.482 -0.068 1.082 -0.512 -0.138 -0.283 RESID 88 (M): 4.013 0.332 2.781 -0.077 0.191 0.694 RESID 89 (V): -0.990 0.343 0.259 -1.608 1.189 -0.105 RESID 90 (S): 8.640 0.077 -0.235 0.848 -0.602 0.634 RESID 91 (V): -3.241 0.281 ----- 0.544 -1.318 0.797 RESID 92 (S): -5.533 0.085 ----- -1.193 0.482 -0.169 RESID 93 (T): -0.286 0.084 ----- -0.594 1.800 -0.218 RESID 94 (P): ----- -0.208 ----- 0.483 0.279 ----- RESID 95 (I): 1.107 0.105 ----- 1.700 0.038 0.751 RESID 96 (S): 1.408 -0.112 ----- -0.150 -1.301 0.132 RESID 97 (E): 1.638 0.072 ----- 0.206 0.542 -0.415 RESID 98 (V): 1.511 0.049 ----- -0.893 0.868 -0.402 RESID 99 (Y): -1.810 0.051 -1.449 0.463 0.434 0.575 RESID 100 (E): -4.085 0.022 -0.360 0.463 0.339 -0.974 RESID 101 (S): -4.735 0.122 1.279 -0.342 0.653 -0.284 RESID 102 (E): -1.445 0.109 ----- 0.497 0.329 0.319 RESID 103 (K): -2.080 -0.036 -2.030 -0.372 -0.467 0.242 RESID 104 (D): -2.564 0.210 -0.515 1.006 1.760 0.101 RESID 105 (E): 7.434 -0.082 ----- 0.878 0.756 0.063 RESID 106 (D): 1.803 -0.481 -0.371 0.258 -1.530 1.432 RESID 107 (G): -0.157 ----- ----- 0.032 ----- 0.002 RESID 108 (F): 5.172 0.030 4.802 1.312 -0.326 1.422 RESID 109 (L): -1.068 0.033 ----- -0.139 1.459 -0.683 RESID 110 (Y): 0.706 0.353 ----- 0.109 0.434 0.886 RESID 111 (M): -3.343 0.279 ----- -0.351 1.543 0.250 RESID 112 (V): -4.317 1.156 0.791 -2.021 4.742 -0.498 RESID 113 (Y): -11.004 1.165 0.048 -2.782 4.995 -0.918 RESID 114 (A): -9.614 0.068 0.535 0.851 2.474 -0.153 RESID 115 (S): 3.030 -0.794 -0.790 0.909 -0.772 1.340 RESID 116 (Q): -1.367 0.860 -0.780 -0.225 2.313 -0.074 RESID 117 (E): -0.754 -0.541 -0.516 -1.336 0.018 -0.399 RESID 118 (T): 3.471 -0.071 -0.663 -1.220 0.594 -0.135 RESID 119 (F): -0.600 -0.144 -1.956 -1.544 0.057 -0.798 DATA CS_STAT_INFO N RMS: 3.364 ppm Count: 112 Average Difference: 0.236 +/- 3.371 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 121 Average Difference: -0.001 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 2.071 ppm Count: 73 Average Difference: 0.624 +/- 1.989 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 118 Average Difference: 0.049 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.485 ppm Count: 115 Average Difference: -0.435 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 112 Average Difference: -0.014 +/- 0.533 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 4.789 -0.365 RESID 2 (P): C 176.917 176.917 175.645 1.272 RESID 2 (P): CA 63.418 63.418 62.998 0.420 RESID 2 (P): CB 32.160 32.160 30.567 1.593 RESID 3 (S): N 116.273 116.273 115.877 0.396 RESID 3 (S): HA 4.389 4.389 4.633 -0.244 RESID 3 (S): C 174.762 174.762 175.129 -0.367 RESID 3 (S): CA 58.472 58.472 56.595 1.877 RESID 3 (S): CB 63.913 63.913 64.780 -0.867 RESID 3 (S): H 8.366 8.366 7.628 0.738 RESID 4 (E): N 123.959 123.959 123.935 0.024 RESID 4 (E): HA 4.289 4.289 4.283 0.006 RESID 4 (E): C 176.545 176.545 176.831 -0.286 RESID 4 (E): CA 56.785 56.785 58.450 -1.665 RESID 4 (E): CB 30.200 30.200 30.085 0.115 RESID 4 (E): H 8.513 8.513 8.825 -0.312 RESID 5 (K): N 122.165 122.165 119.815 2.350 RESID 5 (K): HA 4.508 4.508 4.283 0.225 RESID 5 (K): C 177.178 177.178 176.049 1.129 RESID 5 (K): CA 56.000 56.000 56.110 -0.110 RESID 5 (K): CB 34.758 34.758 33.075 1.683 RESID 5 (K): H 8.198 8.198 7.616 0.582 RESID 6 (T): N 115.586 115.586 112.420 3.166 RESID 6 (T): HA 4.426 4.426 4.310 0.116 RESID 6 (T): C 175.570 175.570 175.431 0.139 RESID 6 (T): CA 61.120 61.120 62.179 -1.059 RESID 6 (T): CB 69.871 69.871 69.933 -0.062 RESID 6 (T): H 8.423 8.423 8.337 0.086 RESID 7 (F): N 126.100 126.100 123.776 2.324 RESID 7 (F): HA 3.935 3.935 4.337 -0.402 RESID 7 (F): CA 63.687 63.687 59.880 3.807 RESID 7 (F): CB 39.656 39.656 39.490 0.166 RESID 7 (F): H 10.276 10.276 8.900 1.376 RESID 8 (K): N 115.026 115.026 120.981 -5.955 RESID 8 (K): HA 3.800 3.800 4.161 -0.361 RESID 8 (K): CA 59.944 59.944 57.710 2.234 RESID 8 (K): CB 33.852 33.852 31.667 2.185 RESID 8 (K): H 8.707 8.707 7.884 0.823 RESID 9 (Q): N 113.774 113.774 117.507 -3.733 RESID 9 (Q): HA 4.178 4.178 4.125 0.053 RESID 9 (Q): C 173.193 173.193 177.355 -4.162 RESID 9 (Q): CA 56.741 56.741 58.037 -1.296 RESID 9 (Q): CB 30.065 30.065 28.960 1.105 RESID 9 (Q): H 7.343 7.343 7.931 -0.588 RESID 10 (R): N 119.156 119.156 118.329 0.827 RESID 10 (R): HA 4.248 4.248 4.292 -0.044 RESID 10 (R): CA 57.555 57.555 56.874 0.681 RESID 10 (R): CB 31.771 31.771 32.083 -0.312 RESID 10 (R): H 7.912 7.912 7.545 0.367 RESID 11 (R): N 120.777 120.777 118.473 2.304 RESID 11 (R): HA 4.685 4.685 5.074 -0.389 RESID 11 (R): CA 53.161 53.161 52.874 0.287 RESID 11 (R): CB 32.773 32.773 33.005 -0.233 RESID 11 (R): H 7.341 7.341 8.142 -0.801 RESID 12 (T): N 116.696 116.696 116.016 0.680 RESID 12 (T): HA 4.358 4.358 4.469 -0.111 RESID 12 (T): C 175.056 175.056 175.519 -0.463 RESID 12 (T): CA 61.795 61.795 61.299 0.496 RESID 12 (T): CB 71.050 71.050 70.634 0.416 RESID 12 (T): H 8.855 8.855 8.863 -0.008 RESID 13 (F): N 123.894 123.894 123.498 0.396 RESID 13 (F): HA 4.043 4.043 4.104 -0.061 RESID 13 (F): C 176.234 176.234 176.446 -0.212 RESID 13 (F): CA 62.947 62.947 62.889 0.058 RESID 13 (F): CB 39.571 39.571 39.397 0.174 RESID 13 (F): H 9.221 9.221 8.852 0.369 RESID 14 (E): N 116.516 116.516 116.963 -0.447 RESID 14 (E): HA 3.812 3.812 3.692 0.120 RESID 14 (E): CA 60.699 60.699 59.708 0.991 RESID 14 (E): CB 28.943 28.943 28.733 0.210 RESID 14 (E): H 9.002 9.002 8.875 0.127 RESID 15 (Q): N 119.291 119.291 118.883 0.408 RESID 15 (Q): HA 4.024 4.024 4.091 -0.067 RESID 15 (Q): C 175.263 175.263 178.782 -3.519 RESID 15 (Q): CA 58.800 58.800 58.790 0.010 RESID 15 (Q): CB 29.300 29.300 28.750 0.550 RESID 15 (Q): H 7.706 7.706 7.655 0.051 RESID 16 (R): N 122.883 122.883 120.546 2.337 RESID 16 (R): HA 4.235 4.235 4.197 0.038 RESID 16 (R): CA 61.660 61.660 59.603 2.057 RESID 16 (R): CB 30.877 30.877 30.125 0.752 RESID 16 (R): H 8.567 8.567 8.475 0.092 RESID 17 (V): N 118.523 118.523 120.513 -1.990 RESID 17 (V): HA 3.865 3.865 3.709 0.156 RESID 17 (V): C 174.213 174.213 178.115 -3.902 RESID 17 (V): CA 65.550 65.550 66.061 -0.510 RESID 17 (V): CB 32.171 32.171 31.056 1.115 RESID 17 (V): H 8.430 8.430 8.429 0.001 RESID 18 (E): N 120.170 120.170 120.185 -0.015 RESID 18 (E): HA 4.212 4.212 3.890 0.322 RESID 18 (E): C 175.758 175.758 178.642 -2.884 RESID 18 (E): CA 58.488 58.488 59.925 -1.437 RESID 18 (E): CB 29.360 29.360 29.277 0.083 RESID 18 (E): H 7.423 7.423 8.266 -0.843 RESID 19 (D): N 121.273 121.273 120.355 0.918 RESID 19 (D): HA 4.384 4.384 4.406 -0.022 RESID 19 (D): C 177.016 177.016 178.615 -1.599 RESID 19 (D): CA 56.900 56.900 57.311 -0.411 RESID 19 (D): CB 41.884 41.884 40.949 0.935 RESID 19 (D): H 7.955 7.955 8.218 -0.263 RESID 20 (V): N 119.523 119.523 121.318 -1.795 RESID 20 (V): HA 3.232 3.232 3.428 -0.196 RESID 20 (V): C 173.876 173.876 177.635 -3.759 RESID 20 (V): CA 66.128 66.128 65.912 0.216 RESID 20 (V): CB 31.099 31.099 31.558 -0.459 RESID 20 (V): H 7.818 7.818 8.293 -0.475 RESID 21 (R): N 120.310 120.310 119.578 0.732 RESID 21 (R): HA 3.803 3.803 4.025 -0.222 RESID 21 (R): CA 59.934 59.934 58.737 1.197 RESID 21 (R): CB 30.076 30.076 29.970 0.106 RESID 21 (R): H 8.037 8.037 8.205 -0.168 RESID 22 (L): N 118.660 118.660 121.425 -2.765 RESID 22 (L): HA 4.094 4.094 3.996 0.098 RESID 22 (L): C 177.626 177.626 179.016 -1.390 RESID 22 (L): CA 57.738 57.738 58.018 -0.280 RESID 22 (L): CB 42.222 42.222 41.910 0.312 RESID 22 (L): H 8.050 8.050 8.295 -0.245 RESID 23 (I): N 122.825 122.825 119.737 3.088 RESID 23 (I): HA 4.122 4.122 3.578 0.544 RESID 23 (I): C 176.226 176.226 178.578 -2.352 RESID 23 (I): CA 61.243 61.243 63.980 -2.737 RESID 23 (I): CB 38.268 38.268 36.617 1.651 RESID 23 (I): H 8.390 8.390 8.403 -0.013 RESID 24 (R): N 122.365 122.365 119.403 2.962 RESID 24 (R): HA 4.017 4.017 4.050 -0.033 RESID 24 (R): CA 57.684 57.684 58.380 -0.696 RESID 24 (R): CB 28.817 28.817 29.881 -1.064 RESID 24 (R): H 8.540 8.540 8.273 0.267 RESID 25 (E): N 118.383 118.383 118.862 -0.479 RESID 25 (E): HA 4.044 4.044 4.086 -0.042 RESID 25 (E): CA 58.680 58.680 58.746 -0.066 RESID 25 (E): CB 29.850 29.850 29.550 0.299 RESID 25 (E): H 7.287 7.287 7.676 -0.389 RESID 26 (Q): N 117.165 117.165 116.785 0.380 RESID 26 (Q): HA 3.948 3.948 4.237 -0.289 RESID 26 (Q): C 176.221 176.221 177.355 -1.134 RESID 26 (Q): CA 57.638 57.638 57.319 0.319 RESID 26 (Q): CB 30.320 30.320 29.394 0.926 RESID 26 (Q): H 7.423 7.423 7.922 -0.499 RESID 27 (H): N 117.140 117.140 117.521 -0.381 RESID 27 (H): HA 4.866 4.866 4.985 -0.119 RESID 27 (H): CA 53.305 53.305 52.389 0.916 RESID 27 (H): CB 30.917 30.917 29.567 1.351 RESID 27 (H): H 8.254 8.254 8.022 0.232 RESID 28 (P): HA 4.609 4.609 4.442 0.167 RESID 28 (P): CA 64.881 64.881 65.253 -0.372 RESID 28 (P): CB 32.554 32.554 32.209 0.345 RESID 29 (T): N 107.339 107.339 106.882 0.457 RESID 29 (T): HA 4.644 4.644 4.130 0.514 RESID 29 (T): C 172.933 172.933 174.450 -1.517 RESID 29 (T): CA 60.600 60.600 62.588 -1.988 RESID 29 (T): CB 68.520 68.520 68.671 -0.151 RESID 29 (T): H 7.764 7.764 8.327 -0.563 RESID 30 (K): N 118.273 118.273 121.556 -3.283 RESID 30 (K): HA 4.926 4.926 4.811 0.115 RESID 30 (K): C 175.010 175.010 174.942 0.068 RESID 30 (K): CA 53.740 53.740 55.300 -1.560 RESID 30 (K): CB 36.445 36.445 34.029 2.416 RESID 30 (K): H 7.478 7.478 7.518 -0.040 RESID 31 (I): N 123.498 123.498 120.316 3.182 RESID 31 (I): HA 4.139 4.139 4.279 -0.140 RESID 31 (I): CA 54.669 54.669 56.310 -1.641 RESID 31 (I): CB 38.427 38.427 39.784 -1.357 RESID 31 (I): H 9.235 9.235 8.670 0.565 RESID 32 (P): HA 5.212 5.212 4.728 0.484 RESID 32 (P): C 174.832 174.832 175.700 -0.868 RESID 32 (P): CA 61.678 61.678 62.018 -0.340 RESID 32 (P): CB 30.993 30.993 31.573 -0.580 RESID 33 (V): N 124.964 124.964 125.508 -0.544 RESID 33 (V): HA 5.234 5.234 5.042 0.192 RESID 33 (V): CA 59.611 59.611 61.261 -1.650 RESID 33 (V): CB 35.711 35.711 35.786 -0.075 RESID 33 (V): H 9.289 9.289 9.224 0.065 RESID 34 (I): N 127.908 127.908 126.076 1.832 RESID 34 (I): HA 4.742 4.742 4.602 0.140 RESID 34 (I): CA 56.330 56.330 58.685 -2.355 RESID 34 (I): CB 36.629 36.629 39.396 -2.767 RESID 34 (I): H 8.594 8.594 9.145 -0.551 RESID 35 (I): N 125.405 125.405 127.464 -2.059 RESID 35 (I): HA 4.879 4.879 5.297 -0.418 RESID 35 (I): C 176.126 176.126 173.887 2.239 RESID 35 (I): CA 60.923 60.923 59.546 1.377 RESID 35 (I): CB 38.968 38.968 41.102 -2.134 RESID 35 (I): H 8.545 8.545 8.796 -0.251 RESID 36 (E): N 124.153 124.153 129.126 -4.973 RESID 36 (E): HA 4.789 4.789 4.915 -0.126 RESID 36 (E): C 173.645 173.645 174.817 -1.172 RESID 36 (E): CA 54.282 54.282 54.263 0.019 RESID 36 (E): CB 35.401 35.401 34.185 1.216 RESID 36 (E): H 8.363 8.363 9.070 -0.707 RESID 37 (R): N 123.957 123.957 129.234 -5.277 RESID 37 (R): HA 2.804 2.804 3.204 -0.400 RESID 37 (R): C 176.456 176.456 175.894 0.562 RESID 37 (R): CA 56.120 56.120 56.546 -0.426 RESID 37 (R): CB 31.500 31.500 30.328 1.172 RESID 37 (R): H 8.853 8.853 8.821 0.032 RESID 38 (Y): N 129.636 129.636 128.121 1.515 RESID 38 (Y): HA 4.311 4.311 4.146 0.165 RESID 38 (Y): CA 57.907 57.907 59.262 -1.355 RESID 38 (Y): CB 39.567 39.567 39.560 0.007 RESID 38 (Y): H 8.663 8.663 8.098 0.565 RESID 39 (K): N 130.772 130.772 126.296 4.476 RESID 39 (K): HA 3.848 3.848 3.687 0.161 RESID 39 (K): CA 58.986 58.986 58.723 0.263 RESID 39 (K): CB 31.777 31.777 31.508 0.269 RESID 39 (K): H 8.389 8.389 8.173 0.216 RESID 40 (G): N 106.013 106.013 102.124 3.889 RESID 40 (G): C 173.407 173.407 174.177 -0.770 RESID 40 (G): CA 44.796 44.796 44.903 -0.107 RESID 40 (G): H 5.643 5.643 6.555 -0.912 RESID 41 (E): N 123.519 123.519 118.776 4.743 RESID 41 (E): HA 4.265 4.265 4.417 -0.152 RESID 41 (E): C 176.231 176.231 174.948 1.283 RESID 41 (E): CA 56.365 56.365 55.975 0.390 RESID 41 (E): CB 31.077 31.077 31.893 -0.816 RESID 41 (E): H 7.464 7.464 6.801 0.663 RESID 42 (K): N 124.405 124.405 125.254 -0.849 RESID 42 (K): HA 4.669 4.669 4.519 0.150 RESID 42 (K): C 177.170 177.170 176.356 0.814 RESID 42 (K): CA 55.750 55.750 55.556 0.194 RESID 42 (K): CB 34.929 34.929 31.704 3.225 RESID 42 (K): H 8.895 8.895 8.519 0.376 RESID 43 (Q): N 119.903 119.903 119.543 0.360 RESID 43 (Q): HA 4.541 4.541 4.171 0.370 RESID 43 (Q): C 177.260 177.260 176.676 0.584 RESID 43 (Q): CA 57.566 57.566 57.155 0.411 RESID 43 (Q): CB 30.620 30.620 29.111 1.509 RESID 43 (Q): H 8.459 8.459 8.009 0.450 RESID 44 (L): N 121.272 121.272 120.854 0.418 RESID 44 (L): HA 4.726 4.726 4.473 0.253 RESID 44 (L): CA 53.165 53.165 53.482 -0.317 RESID 44 (L): CB 43.444 43.444 41.683 1.761 RESID 44 (L): H 9.002 9.002 8.215 0.787 RESID 45 (P): HA 4.722 4.722 4.404 0.318 RESID 45 (P): CA 62.169 62.169 63.508 -1.339 RESID 45 (P): CB 32.722 32.722 32.123 0.599 RESID 46 (V): N 118.403 118.403 118.732 -0.329 RESID 46 (V): HA 4.009 4.009 4.449 -0.440 RESID 46 (V): C 173.416 173.416 175.242 -1.826 RESID 46 (V): CA 62.413 62.413 60.913 1.500 RESID 46 (V): CB 33.087 33.087 31.652 1.435 RESID 46 (V): H 8.349 8.349 8.311 0.038 RESID 47 (L): N 128.653 128.653 121.631 7.022 RESID 47 (L): HA 4.452 4.452 4.220 0.232 RESID 47 (L): CA 54.758 54.758 56.011 -1.254 RESID 47 (L): CB 44.076 44.076 41.867 2.209 RESID 47 (L): H 8.064 8.064 7.871 0.193 RESID 48 (D): N 121.042 121.042 119.835 1.207 RESID 48 (D): HA 4.347 4.347 4.604 -0.257 RESID 48 (D): CA 55.600 55.600 53.437 2.163 RESID 48 (D): CB 40.407 40.407 38.866 1.541 RESID 48 (D): H 8.649 8.649 8.696 -0.047 RESID 49 (K): N 118.877 118.877 118.820 0.057 RESID 49 (K): HA 4.541 4.541 4.591 -0.050 RESID 49 (K): C 179.744 179.744 176.035 3.709 RESID 49 (K): CA 54.099 54.099 55.865 -1.766 RESID 49 (K): CB 35.378 35.378 36.036 -0.658 RESID 49 (K): H 7.287 7.287 7.814 -0.527 RESID 50 (T): N 114.691 114.691 112.884 1.807 RESID 50 (T): HA 4.628 4.628 4.762 -0.134 RESID 50 (T): CA 63.920 63.920 61.703 2.217 RESID 50 (T): CB 71.365 71.365 70.575 0.790 RESID 50 (T): H 8.064 8.064 8.137 -0.073 RESID 51 (K): N 120.273 120.273 120.598 -0.325 RESID 51 (K): HA 4.570 4.570 4.830 -0.260 RESID 51 (K): CA 54.997 54.997 55.101 -0.104 RESID 51 (K): CB 32.700 32.700 35.497 -2.797 RESID 51 (K): H 7.192 7.192 7.098 0.094 RESID 52 (F): N 121.816 121.816 120.982 0.834 RESID 52 (F): HA 5.503 5.503 4.724 0.779 RESID 52 (F): CA 56.104 56.104 57.184 -1.080 RESID 52 (F): CB 43.188 43.188 43.215 -0.027 RESID 52 (F): H 9.466 9.466 9.234 0.232 RESID 53 (L): N 120.846 120.846 124.947 -4.101 RESID 53 (L): HA 5.135 5.135 4.866 0.269 RESID 53 (L): C 175.042 175.042 176.230 -1.188 RESID 53 (L): CA 52.916 52.916 53.948 -1.032 RESID 53 (L): CB 45.242 45.242 42.391 2.851 RESID 53 (L): H 8.608 8.608 8.697 -0.089 RESID 54 (V): N 123.773 123.773 125.917 -2.144 RESID 54 (V): HA 4.755 4.755 4.511 0.244 RESID 54 (V): CA 58.622 58.622 58.712 -0.090 RESID 54 (V): CB 35.150 35.150 32.971 2.179 RESID 54 (V): H 8.801 8.801 8.802 -0.001 RESID 55 (P): HA 4.435 4.435 4.562 -0.127 RESID 55 (P): C 176.427 176.427 178.154 -1.727 RESID 55 (P): CA 64.298 64.298 63.152 1.146 RESID 55 (P): CB 32.822 32.822 32.023 0.799 RESID 56 (D): N 121.214 121.214 124.657 -3.443 RESID 56 (D): HA 3.880 3.880 4.239 -0.359 RESID 56 (D): CA 56.742 56.742 57.606 -0.864 RESID 56 (D): CB 40.481 40.481 40.231 0.250 RESID 56 (D): H 8.336 8.336 8.848 -0.512 RESID 57 (H): N 114.277 114.277 117.773 -3.496 RESID 57 (H): HA 4.772 4.772 4.661 0.111 RESID 57 (H): C 174.806 174.806 176.179 -1.373 RESID 57 (H): CA 55.688 55.688 57.265 -1.577 RESID 57 (H): CB 30.450 30.450 29.795 0.655 RESID 57 (H): H 7.464 7.464 8.387 -0.923 RESID 58 (V): N 123.531 123.531 121.900 1.631 RESID 58 (V): HA 3.909 3.909 3.907 0.002 RESID 58 (V): C 177.148 177.148 175.011 2.137 RESID 58 (V): CA 62.900 62.900 63.362 -0.462 RESID 58 (V): CB 32.320 32.320 31.994 0.326 RESID 58 (V): H 7.261 7.261 7.892 -0.631 RESID 59 (N): N 124.147 124.147 124.122 0.025 RESID 59 (N): HA 5.174 5.174 5.110 0.064 RESID 59 (N): C 175.176 175.176 176.667 -1.491 RESID 59 (N): CA 51.374 51.374 51.963 -0.589 RESID 59 (N): CB 40.038 40.038 39.981 0.057 RESID 59 (N): H 8.819 8.819 8.177 0.642 RESID 60 (M): N 117.583 117.583 118.033 -0.450 RESID 60 (M): HA 4.425 4.425 4.178 0.247 RESID 60 (M): CA 57.271 57.271 57.715 -0.444 RESID 60 (M): CB 30.063 30.063 31.024 -0.961 RESID 60 (M): H 8.023 8.023 8.289 -0.266 RESID 61 (S): N 115.027 115.027 115.937 -0.910 RESID 61 (S): HA 4.138 4.138 4.103 0.035 RESID 61 (S): C 178.809 178.809 176.605 2.204 RESID 61 (S): CA 61.553 61.553 61.682 -0.129 RESID 61 (S): CB 62.581 62.581 62.865 -0.284 RESID 61 (S): H 8.350 8.350 8.129 0.221 RESID 62 (E): N 123.657 123.657 122.419 1.238 RESID 62 (E): HA 3.979 3.979 4.060 -0.081 RESID 62 (E): C 176.456 176.456 178.535 -2.079 RESID 62 (E): CA 58.726 58.726 58.942 -0.216 RESID 62 (E): CB 29.700 29.700 29.460 0.240 RESID 62 (E): H 7.994 7.994 8.480 -0.486 RESID 63 (L): N 121.225 121.225 121.265 -0.040 RESID 63 (L): HA 3.949 3.949 3.929 0.020 RESID 63 (L): C 178.113 178.113 178.536 -0.423 RESID 63 (L): CA 57.860 57.860 58.201 -0.341 RESID 63 (L): CB 41.526 41.526 41.871 -0.345 RESID 63 (L): H 8.223 8.223 8.205 0.018 RESID 64 (I): N 119.273 119.273 119.054 0.219 RESID 64 (I): HA 3.375 3.375 3.530 -0.155 RESID 64 (I): CA 66.723 66.723 65.744 0.979 RESID 64 (I): CB 38.161 38.161 37.592 0.569 RESID 64 (I): H 8.301 8.301 8.412 -0.111 RESID 65 (K): N 119.143 119.143 119.657 -0.514 RESID 65 (K): HA 3.703 3.703 3.833 -0.130 RESID 65 (K): C 173.869 173.869 178.684 -4.815 RESID 65 (K): CA 60.451 60.451 60.155 0.296 RESID 65 (K): CB 32.300 32.300 32.184 0.116 RESID 65 (K): H 7.300 7.300 7.958 -0.658 RESID 66 (I): N 120.527 120.527 121.037 -0.510 RESID 66 (I): HA 3.541 3.541 3.758 -0.217 RESID 66 (I): C 176.459 176.459 177.580 -1.121 RESID 66 (I): CA 65.290 65.290 63.748 1.542 RESID 66 (I): CB 38.254 38.254 37.565 0.689 RESID 66 (I): H 8.048 8.048 7.463 0.585 RESID 67 (I): N 121.527 121.527 121.578 -0.051 RESID 67 (I): HA 3.336 3.336 3.466 -0.130 RESID 67 (I): C 178.102 178.102 177.831 0.271 RESID 67 (I): CA 63.952 63.952 64.263 -0.311 RESID 67 (I): CB 35.891 35.891 37.093 -1.202 RESID 67 (I): H 8.308 8.308 8.234 0.074 RESID 68 (R): N 119.384 119.384 119.501 -0.117 RESID 68 (R): HA 2.970 2.970 3.519 -0.549 RESID 68 (R): C 172.723 172.723 178.545 -5.822 RESID 68 (R): CA 60.704 60.704 59.931 0.773 RESID 68 (R): CB 30.320 30.320 29.768 0.552 RESID 68 (R): H 8.336 8.336 8.292 0.044 RESID 69 (R): N 117.648 117.648 119.371 -1.723 RESID 69 (R): HA 4.138 4.138 4.063 0.075 RESID 69 (R): C 172.480 172.480 178.975 -6.495 RESID 69 (R): CA 58.645 58.645 58.123 0.522 RESID 69 (R): CB 29.779 29.779 29.750 0.029 RESID 69 (R): H 7.432 7.432 7.923 -0.491 RESID 70 (R): N 124.006 124.006 118.261 5.745 RESID 70 (R): HA 4.074 4.074 4.164 -0.090 RESID 70 (R): C 178.799 178.799 177.847 0.952 RESID 70 (R): CA 58.385 58.385 58.193 0.192 RESID 70 (R): CB 30.043 30.043 30.162 -0.119 RESID 70 (R): H 8.212 8.212 8.025 0.187 RESID 71 (L): N 117.764 117.764 117.211 0.553 RESID 71 (L): HA 4.085 4.085 4.218 -0.133 RESID 71 (L): CA 55.063 55.063 54.682 0.381 RESID 71 (L): CB 43.100 43.100 41.739 1.361 RESID 71 (L): H 7.750 7.750 7.916 -0.166 RESID 72 (Q): N 115.522 115.522 115.787 -0.265 RESID 72 (Q): HA 3.839 3.839 3.906 -0.067 RESID 72 (Q): C 175.744 175.744 174.912 0.832 RESID 72 (Q): CA 56.409 56.409 56.508 -0.099 RESID 72 (Q): CB 25.959 25.959 26.922 -0.964 RESID 72 (Q): H 7.751 7.751 7.525 0.226 RESID 73 (L): N 115.900 115.900 120.187 -4.287 RESID 73 (L): HA 4.254 4.254 4.433 -0.179 RESID 73 (L): C 178.568 178.568 176.176 2.392 RESID 73 (L): CA 54.468 54.468 53.473 0.995 RESID 73 (L): CB 42.050 42.050 40.210 1.840 RESID 73 (L): H 7.573 7.573 8.025 -0.452 RESID 74 (N): N 122.154 122.154 124.164 -2.010 RESID 74 (N): HA 4.684 4.684 4.554 0.130 RESID 74 (N): C 174.122 174.122 176.605 -2.483 RESID 74 (N): CA 52.724 52.724 53.217 -0.493 RESID 74 (N): CB 39.579 39.579 40.093 -0.514 RESID 74 (N): H 8.949 8.949 7.977 0.972 RESID 75 (A): N 124.274 124.274 123.541 0.733 RESID 75 (A): HA 3.972 3.972 4.064 -0.092 RESID 75 (A): C 178.113 178.113 178.490 -0.377 RESID 75 (A): CA 54.900 54.900 54.460 0.440 RESID 75 (A): CB 18.708 18.708 18.435 0.273 RESID 75 (A): H 8.690 8.690 8.578 0.112 RESID 76 (N): N 112.911 112.911 115.707 -2.796 RESID 76 (N): HA 4.589 4.589 4.548 0.041 RESID 76 (N): C 175.515 175.515 175.690 -0.175 RESID 76 (N): CA 53.276 53.276 54.790 -1.514 RESID 76 (N): CB 38.343 38.343 38.503 -0.160 RESID 76 (N): H 8.340 8.340 8.118 0.222 RESID 77 (Q): N 121.144 121.144 119.674 1.470 RESID 77 (Q): HA 4.287 4.287 4.417 -0.130 RESID 77 (Q): C 175.053 175.053 175.044 0.009 RESID 77 (Q): CA 55.856 55.856 54.659 1.197 RESID 77 (Q): CB 30.320 30.320 28.734 1.586 RESID 77 (Q): H 7.546 7.546 7.809 -0.263 RESID 78 (A): N 131.146 131.146 128.313 2.833 RESID 78 (A): HA 4.179 4.179 4.324 -0.145 RESID 78 (A): C 176.453 176.453 175.999 0.454 RESID 78 (A): CA 52.852 52.852 52.540 0.312 RESID 78 (A): CB 20.074 20.074 19.547 0.527 RESID 78 (A): H 8.730 8.730 8.762 -0.032 RESID 79 (F): N 119.860 119.860 125.379 -5.519 RESID 79 (F): HA 4.453 4.453 5.357 -0.904 RESID 79 (F): C 171.834 171.834 172.792 -0.958 RESID 79 (F): CA 59.115 59.115 57.277 1.838 RESID 79 (F): CB 42.246 42.246 42.601 -0.355 RESID 79 (F): H 7.601 7.601 8.074 -0.473 RESID 80 (F): N 126.800 126.800 123.419 3.381 RESID 80 (F): HA 4.396 4.396 4.601 -0.205 RESID 80 (F): C 173.169 173.169 173.374 -0.205 RESID 80 (F): CA 56.859 56.859 56.692 0.167 RESID 80 (F): CB 41.946 41.946 43.421 -1.475 RESID 80 (F): H 8.504 8.504 8.697 -0.193 RESID 81 (L): N 122.590 122.590 123.432 -0.842 RESID 81 (L): HA 4.902 4.902 4.630 0.272 RESID 81 (L): CA 53.108 53.108 54.259 -1.151 RESID 81 (L): CB 45.781 45.781 42.530 3.251 RESID 81 (L): H 8.159 8.159 8.644 -0.485 RESID 82 (L): N 126.414 126.414 125.952 0.462 RESID 82 (L): HA 4.807 4.807 4.704 0.103 RESID 82 (L): C 174.204 174.204 176.483 -2.279 RESID 82 (L): CA 54.200 54.200 53.669 0.531 RESID 82 (L): CB 43.650 43.650 41.037 2.613 RESID 82 (L): H 9.347 9.347 9.249 0.098 RESID 83 (V): N 123.910 123.910 125.112 -1.202 RESID 83 (V): HA 4.466 4.466 4.172 0.294 RESID 83 (V): C 175.891 175.891 176.901 -1.010 RESID 83 (V): CA 61.339 61.339 63.343 -2.004 RESID 83 (V): CB 34.013 34.013 31.607 2.406 RESID 83 (V): H 8.676 8.676 8.277 0.399 RESID 84 (N): N 127.149 127.149 126.731 0.418 RESID 84 (N): HA 4.384 4.384 4.409 -0.025 RESID 84 (N): CA 54.494 54.494 54.337 0.157 RESID 84 (N): CB 37.933 37.933 37.478 0.455 RESID 84 (N): H 9.630 9.630 9.299 0.331 RESID 85 (G): N 101.905 101.905 101.848 0.057 RESID 85 (G): C 175.112 175.112 172.684 2.428 RESID 85 (G): CA 45.624 45.624 45.257 0.367 RESID 85 (G): H 8.670 8.670 8.013 0.657 RESID 86 (H): N 117.905 117.905 118.035 -0.130 RESID 86 (H): HA 5.039 5.039 4.827 0.212 RESID 86 (H): CA 53.890 53.890 53.574 0.316 RESID 86 (H): CB 30.888 30.888 33.148 -2.260 RESID 86 (H): H 7.927 7.927 7.487 0.440 RESID 87 (S): N 118.646 118.646 117.100 1.546 RESID 87 (S): HA 4.397 4.397 4.579 -0.182 RESID 87 (S): C 175.275 175.275 175.065 0.210 RESID 87 (S): CA 58.414 58.414 59.095 -0.681 RESID 87 (S): CB 63.772 63.772 63.597 0.175 RESID 87 (S): H 8.927 8.927 8.388 0.539 RESID 88 (M): N 126.013 126.013 126.740 -0.727 RESID 88 (M): HA 4.851 4.851 4.776 0.075 RESID 88 (M): C 178.796 178.796 176.762 2.034 RESID 88 (M): CA 54.727 54.727 55.225 -0.498 RESID 88 (M): CB 33.309 33.309 33.242 0.067 RESID 88 (M): H 9.088 9.088 8.669 0.419 RESID 89 (V): N 121.153 121.153 121.986 -0.833 RESID 89 (V): HA 4.057 4.057 3.643 0.414 RESID 89 (V): C 176.695 176.695 176.570 0.125 RESID 89 (V): CA 63.592 63.592 66.330 -2.738 RESID 89 (V): CB 32.422 32.422 31.605 0.817 RESID 89 (V): H 8.144 8.144 7.715 0.429 RESID 90 (S): N 116.778 116.778 111.728 5.050 RESID 90 (S): HA 4.561 4.561 4.334 0.227 RESID 90 (S): C 173.898 173.898 175.152 -1.254 RESID 90 (S): CA 57.895 57.895 58.325 -0.430 RESID 90 (S): CB 63.133 63.133 63.422 -0.289 RESID 90 (S): H 8.322 8.322 7.968 0.354 RESID 91 (V): N 120.735 120.735 122.966 -2.231 RESID 91 (V): HA 4.286 4.286 4.061 0.225 RESID 91 (V): CA 62.846 62.846 62.216 0.630 RESID 91 (V): CB 32.069 32.069 32.803 -0.734 RESID 91 (V): H 8.036 8.036 7.475 0.561 RESID 92 (S): N 118.146 118.146 122.242 -4.096 RESID 92 (S): HA 4.549 4.549 4.544 0.005 RESID 92 (S): CA 57.813 57.813 58.316 -0.503 RESID 92 (S): CB 63.488 63.488 63.255 0.232 RESID 92 (S): H 8.470 8.470 8.724 -0.254 RESID 93 (T): N 119.747 119.747 119.329 0.418 RESID 93 (T): HA 4.467 4.467 4.488 -0.021 RESID 93 (T): CA 61.005 61.005 60.082 0.923 RESID 93 (T): CB 70.592 70.592 69.518 1.074 RESID 93 (T): H 7.382 7.382 7.496 -0.114 RESID 94 (P): HA 4.424 4.424 4.459 -0.035 RESID 94 (P): CA 63.060 63.060 63.079 -0.019 RESID 94 (P): CB 32.798 32.798 32.352 0.446 RESID 95 (I): N 124.894 124.894 123.853 1.041 RESID 95 (I): HA 3.984 3.984 3.825 0.159 RESID 95 (I): CA 63.963 63.963 62.522 1.441 RESID 95 (I): CB 38.200 38.200 38.160 0.040 RESID 95 (I): H 9.358 9.358 8.808 0.550 RESID 96 (S): N 117.523 117.523 115.880 1.643 RESID 96 (S): HA 4.004 4.004 4.095 -0.091 RESID 96 (S): CA 61.700 61.700 62.139 -0.439 RESID 96 (S): CB 61.400 61.400 62.885 -1.485 RESID 96 (S): H 8.202 8.202 7.744 0.458 RESID 97 (E): N 123.657 123.657 121.844 1.813 RESID 97 (E): HA 4.282 4.282 4.171 0.111 RESID 97 (E): CA 58.700 58.700 58.950 -0.250 RESID 97 (E): CB 29.800 29.800 29.275 0.525 RESID 97 (E): H 7.301 7.301 7.818 -0.517 RESID 98 (V): N 121.907 121.907 121.503 0.404 RESID 98 (V): HA 3.797 3.797 3.740 0.057 RESID 98 (V): CA 65.949 65.949 66.478 -0.529 RESID 98 (V): CB 32.186 32.186 31.651 0.535 RESID 98 (V): H 7.410 7.410 7.641 -0.231 RESID 99 (Y): N 119.526 119.526 120.249 -0.723 RESID 99 (Y): HA 4.016 4.016 4.056 -0.040 RESID 99 (Y): C 175.741 175.741 176.854 -1.113 RESID 99 (Y): CA 62.229 62.229 61.549 0.680 RESID 99 (Y): CB 38.967 38.967 38.528 0.439 RESID 99 (Y): H 9.071 9.071 8.482 0.589 RESID 100 (E): N 114.405 114.405 116.337 -1.932 RESID 100 (E): HA 3.850 3.850 3.839 0.011 RESID 100 (E): C 178.094 178.094 179.789 -1.695 RESID 100 (E): CA 58.920 58.920 58.675 0.245 RESID 100 (E): CB 29.481 29.481 29.452 0.029 RESID 100 (E): H 7.342 7.342 8.291 -0.949 RESID 101 (S): N 109.656 109.656 114.949 -5.293 RESID 101 (S): HA 4.529 4.529 4.366 0.163 RESID 101 (S): C 176.681 176.681 175.665 1.016 RESID 101 (S): CA 60.313 60.313 61.132 -0.819 RESID 101 (S): CB 64.703 64.703 63.380 1.323 RESID 101 (S): H 7.410 7.410 8.396 -0.986 RESID 102 (E): N 117.283 117.283 120.569 -3.286 RESID 102 (E): HA 4.721 4.721 4.695 0.026 RESID 102 (E): CA 55.592 55.592 54.719 0.873 RESID 102 (E): CB 30.564 30.564 29.302 1.262 RESID 102 (E): H 8.500 8.500 7.945 0.555 RESID 103 (K): N 118.772 118.772 120.521 -1.749 RESID 103 (K): HA 4.179 4.179 4.024 0.155 RESID 103 (K): C 175.032 175.032 175.858 -0.826 RESID 103 (K): CA 57.154 57.154 57.741 -0.587 RESID 103 (K): CB 32.238 32.238 32.813 -0.575 RESID 103 (K): H 7.777 7.777 7.132 0.645 RESID 104 (D): N 124.024 124.024 123.927 0.097 RESID 104 (D): HA 5.032 5.032 4.783 0.249 RESID 104 (D): C 177.548 177.548 177.233 0.315 RESID 104 (D): CA 53.882 53.882 52.831 1.051 RESID 104 (D): CB 43.420 43.420 42.360 1.060 RESID 104 (D): H 9.030 9.030 8.159 0.871 RESID 105 (E): N 125.669 125.669 121.479 4.190 RESID 105 (E): HA 4.179 4.179 4.204 -0.025 RESID 105 (E): CA 59.526 59.526 59.111 0.415 RESID 105 (E): CB 30.036 30.036 29.583 0.453 RESID 105 (E): H 8.894 8.894 8.994 -0.100 RESID 106 (D): N 119.257 119.257 117.631 1.626 RESID 106 (D): HA 4.180 4.180 4.780 -0.600 RESID 106 (D): C 176.018 176.018 177.838 -1.820 RESID 106 (D): CA 54.750 54.750 55.434 -0.684 RESID 106 (D): CB 40.250 40.250 40.781 -0.530 RESID 106 (D): H 9.838 9.838 8.425 1.413 RESID 107 (G): N 106.307 106.307 108.041 -1.734 RESID 107 (G): CA 45.125 45.125 45.925 -0.800 RESID 107 (G): H 7.945 7.945 8.163 -0.218 RESID 108 (F): N 124.389 124.389 121.534 2.855 RESID 108 (F): HA 4.670 4.670 4.310 0.360 RESID 108 (F): C 179.501 179.501 176.372 3.129 RESID 108 (F): CA 60.288 60.288 59.275 1.013 RESID 108 (F): CB 40.506 40.506 39.453 1.054 RESID 108 (F): H 9.739 9.739 7.908 1.831 RESID 109 (L): N 120.814 120.814 125.690 -4.876 RESID 109 (L): HA 5.038 5.038 4.689 0.349 RESID 109 (L): CA 53.479 53.479 54.092 -0.612 RESID 109 (L): CB 45.197 45.197 42.955 2.242 RESID 109 (L): H 7.968 7.968 8.914 -0.946 RESID 110 (Y): N 127.403 127.403 127.657 -0.254 RESID 110 (Y): HA 4.907 4.907 4.590 0.317 RESID 110 (Y): CA 59.259 59.259 58.924 0.335 RESID 110 (Y): CB 39.469 39.469 39.060 0.409 RESID 110 (Y): H 9.349 9.349 8.961 0.388 RESID 111 (M): N 120.344 120.344 123.280 -2.936 RESID 111 (M): HA 5.543 5.543 5.159 0.384 RESID 111 (M): CA 54.341 54.341 54.737 -0.396 RESID 111 (M): CB 36.894 36.894 35.058 1.836 RESID 111 (M): H 9.575 9.575 9.104 0.471 RESID 112 (V): N 121.026 121.026 124.200 -3.174 RESID 112 (V): HA 5.938 5.938 5.046 0.892 RESID 112 (V): C 176.696 176.696 175.502 1.194 RESID 112 (V): CA 59.068 59.068 61.189 -2.121 RESID 112 (V): CB 36.180 36.180 33.422 2.758 RESID 112 (V): H 8.730 8.730 8.905 -0.175 RESID 113 (Y): N 119.995 119.995 121.597 -1.602 RESID 113 (Y): HA 6.143 6.143 5.837 0.306 RESID 113 (Y): C 173.533 173.533 173.295 0.238 RESID 113 (Y): CA 54.165 54.165 55.009 -0.844 RESID 113 (Y): CB 43.667 43.667 41.911 1.756 RESID 113 (Y): H 8.172 8.172 9.065 -0.893 RESID 114 (A): N 120.454 120.454 126.178 -5.724 RESID 114 (A): HA 4.750 4.750 5.003 -0.253 RESID 114 (A): C 176.007 176.007 176.475 -0.468 RESID 114 (A): CA 51.356 51.356 51.126 0.230 RESID 114 (A): CB 24.623 24.623 22.155 2.468 RESID 114 (A): H 8.499 8.499 8.188 0.311 RESID 115 (S): N 115.279 115.279 114.070 1.209 RESID 115 (S): HA 4.505 4.505 4.770 -0.265 RESID 115 (S): C 172.860 172.860 174.703 -1.843 RESID 115 (S): CA 58.837 58.837 59.699 -0.862 RESID 115 (S): CB 63.798 63.798 63.574 0.224 RESID 115 (S): H 9.823 9.823 8.962 0.861 RESID 116 (Q): N 117.398 117.398 119.173 -1.775 RESID 116 (Q): HA 4.453 4.453 4.366 0.087 RESID 116 (Q): C 173.181 173.181 174.891 -1.710 RESID 116 (Q): CA 54.024 54.024 54.805 -0.781 RESID 116 (Q): CB 32.179 32.179 31.989 0.190 RESID 116 (Q): H 7.165 7.165 7.557 -0.392 RESID 117 (E): N 118.885 118.885 118.318 0.567 RESID 117 (E): HA 3.224 3.224 3.316 -0.092 RESID 117 (E): C 175.451 175.451 175.588 -0.137 RESID 117 (E): CA 56.917 56.917 57.297 -0.380 RESID 117 (E): CB 30.206 30.206 29.442 0.764 RESID 117 (E): H 7.873 7.873 7.937 -0.064 RESID 118 (T): N 110.883 110.883 111.453 -0.570 RESID 118 (T): HA 4.074 4.074 4.236 -0.162 RESID 118 (T): C 173.234 173.234 172.713 0.521 RESID 118 (T): CA 60.300 60.300 60.428 -0.128 RESID 118 (T): CB 70.118 70.118 70.171 -0.053 RESID 118 (T): H 6.988 6.988 7.208 -0.220 RESID 119 (F): N 122.773 122.773 120.010 2.763 RESID 119 (F): HA 4.397 4.397 4.761 -0.364 RESID 119 (F): C 175.045 175.045 175.654 -0.609 RESID 119 (F): CA 56.810 56.810 56.354 0.456 RESID 119 (F): CB 39.349 39.349 39.094 0.255 RESID 119 (F): H 8.122 8.122 8.209 -0.087 N HA C CA CB H RESID 3 (S): 0.396 -0.244 -0.367 1.877 -0.867 0.738 RESID 4 (E): 0.024 0.006 -0.286 -1.665 0.115 -0.312 RESID 5 (K): 2.350 0.225 1.129 -0.110 1.683 0.582 RESID 6 (T): 3.166 0.116 0.139 -1.059 -0.062 0.086 RESID 7 (F): 2.324 -0.402 ----- 3.807 0.166 1.376 RESID 8 (K): -5.955 -0.361 ----- 2.234 2.185 0.823 RESID 9 (Q): -3.733 0.053 -4.162 -1.296 1.105 -0.588 RESID 10 (R): 0.827 -0.044 ----- 0.681 -0.312 0.367 RESID 11 (R): 2.304 -0.389 ----- 0.287 -0.233 -0.801 RESID 12 (T): 0.680 -0.111 -0.463 0.496 0.416 -0.008 RESID 13 (F): 0.396 -0.061 -0.212 0.058 0.174 0.369 RESID 14 (E): -0.447 0.120 ----- 0.991 0.210 0.127 RESID 15 (Q): 0.408 -0.067 -3.519 0.010 0.550 0.051 RESID 16 (R): 2.337 0.038 ----- 2.057 0.752 0.092 RESID 17 (V): -1.990 0.156 -3.902 -0.510 1.115 0.001 RESID 18 (E): -0.015 0.322 -2.884 -1.437 0.083 -0.843 RESID 19 (D): 0.918 -0.022 -1.599 -0.411 0.935 -0.263 RESID 20 (V): -1.795 -0.196 -3.759 0.216 -0.459 -0.475 RESID 21 (R): 0.732 -0.222 ----- 1.197 0.106 -0.168 RESID 22 (L): -2.765 0.098 -1.390 -0.280 0.312 -0.245 RESID 23 (I): 3.088 0.544 -2.352 -2.737 1.651 -0.013 RESID 24 (R): 2.962 -0.033 ----- -0.696 -1.064 0.267 RESID 25 (E): -0.479 -0.042 ----- -0.066 0.299 -0.389 RESID 26 (Q): 0.380 -0.289 -1.134 0.319 0.926 -0.499 RESID 27 (H): -0.381 -0.119 ----- 0.916 1.351 0.232 RESID 28 (P): ----- 0.167 ----- -0.372 0.345 ----- RESID 29 (T): 0.457 0.514 -1.517 -1.988 -0.151 -0.563 RESID 30 (K): -3.283 0.115 0.068 -1.560 2.416 -0.040 RESID 31 (I): 3.182 -0.140 ----- -1.641 -1.357 0.565 RESID 32 (P): ----- 0.484 -0.868 -0.340 -0.580 ----- RESID 33 (V): -0.544 0.192 ----- -1.650 -0.075 0.065 RESID 34 (I): 1.832 0.140 ----- -2.355 -2.767 -0.551 RESID 35 (I): -2.059 -0.418 2.239 1.377 -2.134 -0.251 RESID 36 (E): -4.973 -0.126 -1.172 0.019 1.216 -0.707 RESID 37 (R): -5.277 -0.400 0.562 -0.426 1.172 0.032 RESID 38 (Y): 1.515 0.165 ----- -1.355 0.007 0.565 RESID 39 (K): 4.476 0.161 ----- 0.263 0.269 0.216 RESID 40 (G): 3.889 ----- -0.770 -0.107 ----- -0.912 RESID 41 (E): 4.743 -0.152 1.283 0.390 -0.816 0.663 RESID 42 (K): -0.849 0.150 0.814 0.194 3.225 0.376 RESID 43 (Q): 0.360 0.370 0.584 0.411 1.509 0.450 RESID 44 (L): 0.418 0.253 ----- -0.317 1.761 0.787 RESID 45 (P): ----- 0.318 ----- -1.339 0.599 ----- RESID 46 (V): -0.329 -0.440 -1.826 1.500 1.435 0.038 RESID 47 (L): 7.022 0.232 ----- -1.254 2.209 0.193 RESID 48 (D): 1.207 -0.257 ----- 2.163 1.541 -0.047 RESID 49 (K): 0.057 -0.050 3.709 -1.766 -0.658 -0.527 RESID 50 (T): 1.807 -0.134 ----- 2.217 0.790 -0.073 RESID 51 (K): -0.325 -0.260 ----- -0.104 -2.797 0.094 RESID 52 (F): 0.834 0.779 ----- -1.080 -0.027 0.232 RESID 53 (L): -4.101 0.269 -1.188 -1.032 2.851 -0.089 RESID 54 (V): -2.144 0.244 ----- -0.090 2.179 -0.001 RESID 55 (P): ----- -0.127 -1.727 1.146 0.799 ----- RESID 56 (D): -3.443 -0.359 ----- -0.864 0.250 -0.512 RESID 57 (H): -3.496 0.111 -1.373 -1.577 0.655 -0.923 RESID 58 (V): 1.631 0.002 2.137 -0.462 0.326 -0.631 RESID 59 (N): 0.025 0.064 -1.491 -0.589 0.057 0.642 RESID 60 (M): -0.450 0.247 ----- -0.444 -0.961 -0.266 RESID 61 (S): -0.910 0.035 2.204 -0.129 -0.284 0.221 RESID 62 (E): 1.238 -0.081 -2.079 -0.216 0.240 -0.486 RESID 63 (L): -0.040 0.020 -0.423 -0.341 -0.345 0.018 RESID 64 (I): 0.219 -0.155 ----- 0.979 0.569 -0.111 RESID 65 (K): -0.514 -0.130 -4.815 0.296 0.116 -0.658 RESID 66 (I): -0.510 -0.217 -1.121 1.542 0.689 0.585 RESID 67 (I): -0.051 -0.130 0.271 -0.311 -1.202 0.074 RESID 68 (R): -0.117 -0.549 -5.822 0.773 0.552 0.044 RESID 69 (R): -1.723 0.075 -6.495 0.522 0.029 -0.491 RESID 70 (R): 5.745 -0.090 0.952 0.192 -0.119 0.187 RESID 71 (L): 0.553 -0.133 ----- 0.381 1.361 -0.166 RESID 72 (Q): -0.265 -0.067 0.832 -0.099 -0.964 0.226 RESID 73 (L): -4.287 -0.179 2.392 0.995 1.840 -0.452 RESID 74 (N): -2.010 0.130 -2.483 -0.493 -0.514 0.972 RESID 75 (A): 0.733 -0.092 -0.377 0.440 0.273 0.112 RESID 76 (N): -2.796 0.041 -0.175 -1.514 -0.160 0.222 RESID 77 (Q): 1.470 -0.130 0.009 1.197 1.586 -0.263 RESID 78 (A): 2.833 -0.145 0.454 0.312 0.527 -0.032 RESID 79 (F): -5.519 -0.904 -0.958 1.838 -0.355 -0.473 RESID 80 (F): 3.381 -0.205 -0.205 0.167 -1.475 -0.193 RESID 81 (L): -0.842 0.272 ----- -1.151 3.251 -0.485 RESID 82 (L): 0.462 0.103 -2.279 0.531 2.613 0.098 RESID 83 (V): -1.202 0.294 -1.010 -2.004 2.406 0.399 RESID 84 (N): 0.418 -0.025 ----- 0.157 0.455 0.331 RESID 85 (G): 0.057 ----- 2.428 0.367 ----- 0.657 RESID 86 (H): -0.130 0.212 ----- 0.316 -2.260 0.440 RESID 87 (S): 1.546 -0.182 0.210 -0.681 0.175 0.539 RESID 88 (M): -0.727 0.075 2.034 -0.498 0.067 0.419 RESID 89 (V): -0.833 0.414 0.125 -2.738 0.817 0.429 RESID 90 (S): 5.050 0.227 -1.254 -0.430 -0.289 0.354 RESID 91 (V): -2.231 0.225 ----- 0.630 -0.734 0.561 RESID 92 (S): -4.096 0.005 ----- -0.503 0.232 -0.254 RESID 93 (T): 0.418 -0.021 ----- 0.923 1.074 -0.114 RESID 94 (P): ----- -0.035 ----- -0.019 0.446 ----- RESID 95 (I): 1.041 0.159 ----- 1.441 0.040 0.550 RESID 96 (S): 1.643 -0.091 ----- -0.439 -1.485 0.458 RESID 97 (E): 1.813 0.111 ----- -0.250 0.525 -0.517 RESID 98 (V): 0.404 0.057 ----- -0.529 0.535 -0.231 RESID 99 (Y): -0.723 -0.040 -1.113 0.680 0.439 0.589 RESID 100 (E): -1.932 0.011 -1.695 0.245 0.029 -0.949 RESID 101 (S): -5.293 0.163 1.016 -0.819 1.323 -0.986 RESID 102 (E): -3.286 0.026 ----- 0.873 1.262 0.555 RESID 103 (K): -1.749 0.155 -0.826 -0.587 -0.575 0.645 RESID 104 (D): 0.097 0.249 0.315 1.051 1.060 0.871 RESID 105 (E): 4.190 -0.025 ----- 0.415 0.453 -0.100 RESID 106 (D): 1.626 -0.600 -1.820 -0.684 -0.530 1.413 RESID 107 (G): -1.734 ----- ----- -0.800 ----- -0.218 RESID 108 (F): 2.855 0.360 3.129 1.013 1.054 1.831 RESID 109 (L): -4.876 0.349 ----- -0.612 2.242 -0.946 RESID 110 (Y): -0.254 0.317 ----- 0.335 0.409 0.388 RESID 111 (M): -2.936 0.384 ----- -0.396 1.836 0.471 RESID 112 (V): -3.174 0.892 1.194 -2.121 2.758 -0.175 RESID 113 (Y): -1.602 0.306 0.238 -0.844 1.756 -0.893 RESID 114 (A): -5.724 -0.253 -0.468 0.230 2.468 0.311 RESID 115 (S): 1.209 -0.265 -1.843 -0.862 0.224 0.861 RESID 116 (Q): -1.775 0.087 -1.710 -0.781 0.190 -0.392 RESID 117 (E): 0.567 -0.092 -0.137 -0.380 0.764 -0.064 RESID 118 (T): -0.570 -0.162 0.521 -0.128 -0.053 -0.220 RESID 119 (F): 2.763 -0.364 -0.609 0.456 0.255 -0.087 DATA CS_STAT_INFO N RMS: 2.527 ppm Count: 112 Average Difference: 0.127 +/- 2.535 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 121 Average Difference: -0.024 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 2.012 ppm Count: 73 Average Difference: 0.622 +/- 1.927 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 118 Average Difference: 0.083 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 115 Average Difference: -0.466 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 112 Average Difference: -0.046 +/- 0.529 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 4.605 -0.181 RESID 2 (P): C 176.917 176.917 175.983 0.934 RESID 2 (P): CA 63.418 63.418 64.239 -0.821 RESID 2 (P): CB 32.160 32.160 30.301 1.859 RESID 3 (S): N 116.273 116.273 120.223 -3.950 RESID 3 (S): HA 4.389 4.389 4.516 -0.127 RESID 3 (S): C 174.762 174.762 174.664 0.098 RESID 3 (S): CA 58.472 58.472 56.944 1.528 RESID 3 (S): CB 63.913 63.913 64.727 -0.814 RESID 3 (S): H 8.366 8.366 7.793 0.573 RESID 4 (E): N 123.959 123.959 120.279 3.680 RESID 4 (E): HA 4.289 4.289 4.215 0.074 RESID 4 (E): C 176.545 176.545 176.471 0.074 RESID 4 (E): CA 56.785 56.785 58.060 -1.275 RESID 4 (E): CB 30.200 30.200 29.957 0.243 RESID 4 (E): H 8.513 8.513 8.521 -0.008 RESID 5 (K): N 122.165 122.165 120.263 1.902 RESID 5 (K): HA 4.508 4.508 4.315 0.193 RESID 5 (K): C 177.178 177.178 175.870 1.308 RESID 5 (K): CA 56.000 56.000 55.500 0.500 RESID 5 (K): CB 34.758 34.758 33.422 1.336 RESID 5 (K): H 8.198 8.198 7.549 0.649 RESID 6 (T): N 115.586 115.586 114.186 1.400 RESID 6 (T): HA 4.426 4.426 4.453 -0.027 RESID 6 (T): C 175.570 175.570 176.273 -0.703 RESID 6 (T): CA 61.120 61.120 61.347 -0.227 RESID 6 (T): CB 69.871 69.871 69.890 -0.019 RESID 6 (T): H 8.423 8.423 7.951 0.472 RESID 7 (F): N 126.100 126.100 120.786 5.314 RESID 7 (F): HA 3.935 3.935 4.343 -0.408 RESID 7 (F): CA 63.687 63.687 60.777 2.910 RESID 7 (F): CB 39.656 39.656 38.285 1.371 RESID 7 (F): H 10.276 10.276 9.112 1.164 RESID 8 (K): N 115.026 115.026 120.015 -4.989 RESID 8 (K): HA 3.800 3.800 4.312 -0.512 RESID 8 (K): CA 59.944 59.944 57.591 2.353 RESID 8 (K): CB 33.852 33.852 31.537 2.315 RESID 8 (K): H 8.707 8.707 7.695 1.012 RESID 9 (Q): N 113.774 113.774 117.988 -4.214 RESID 9 (Q): HA 4.178 4.178 4.068 0.110 RESID 9 (Q): C 173.193 173.193 177.147 -3.954 RESID 9 (Q): CA 56.741 56.741 58.242 -1.501 RESID 9 (Q): CB 30.065 30.065 29.284 0.781 RESID 9 (Q): H 7.343 7.343 7.760 -0.417 RESID 10 (R): N 119.156 119.156 114.561 4.595 RESID 10 (R): HA 4.248 4.248 4.470 -0.222 RESID 10 (R): CA 57.555 57.555 56.182 1.373 RESID 10 (R): CB 31.771 31.771 32.862 -1.091 RESID 10 (R): H 7.912 7.912 7.954 -0.042 RESID 11 (R): N 120.777 120.777 120.609 0.168 RESID 11 (R): HA 4.685 4.685 4.593 0.092 RESID 11 (R): CA 53.161 53.161 54.931 -1.770 RESID 11 (R): CB 32.773 32.773 31.613 1.160 RESID 11 (R): H 7.341 7.341 8.352 -1.011 RESID 12 (T): N 116.696 116.696 110.124 6.572 RESID 12 (T): HA 4.358 4.358 4.708 -0.350 RESID 12 (T): C 175.056 175.056 175.376 -0.320 RESID 12 (T): CA 61.795 61.795 59.454 2.341 RESID 12 (T): CB 71.050 71.050 72.530 -1.480 RESID 12 (T): H 8.855 8.855 7.768 1.087 RESID 13 (F): N 123.894 123.894 123.245 0.649 RESID 13 (F): HA 4.043 4.043 4.098 -0.055 RESID 13 (F): C 176.234 176.234 176.823 -0.589 RESID 13 (F): CA 62.947 62.947 61.546 1.401 RESID 13 (F): CB 39.571 39.571 38.952 0.619 RESID 13 (F): H 9.221 9.221 8.789 0.432 RESID 14 (E): N 116.516 116.516 117.864 -1.348 RESID 14 (E): HA 3.812 3.812 3.763 0.049 RESID 14 (E): CA 60.699 60.699 59.790 0.909 RESID 14 (E): CB 28.943 28.943 28.866 0.077 RESID 14 (E): H 9.002 9.002 8.928 0.074 RESID 15 (Q): N 119.291 119.291 118.397 0.894 RESID 15 (Q): HA 4.024 4.024 4.018 0.006 RESID 15 (Q): C 175.263 175.263 178.664 -3.401 RESID 15 (Q): CA 58.800 58.800 58.663 0.137 RESID 15 (Q): CB 29.300 29.300 28.772 0.528 RESID 15 (Q): H 7.706 7.706 7.676 0.030 RESID 16 (R): N 122.883 122.883 120.091 2.792 RESID 16 (R): HA 4.235 4.235 3.948 0.287 RESID 16 (R): CA 61.660 61.660 59.536 2.124 RESID 16 (R): CB 30.877 30.877 30.095 0.782 RESID 16 (R): H 8.567 8.567 8.287 0.280 RESID 17 (V): N 118.523 118.523 120.337 -1.814 RESID 17 (V): HA 3.865 3.865 3.629 0.236 RESID 17 (V): C 174.213 174.213 177.961 -3.748 RESID 17 (V): CA 65.550 65.550 66.490 -0.940 RESID 17 (V): CB 32.171 32.171 31.457 0.714 RESID 17 (V): H 8.430 8.430 8.347 0.083 RESID 18 (E): N 120.170 120.170 119.927 0.243 RESID 18 (E): HA 4.212 4.212 3.851 0.361 RESID 18 (E): C 175.758 175.758 178.871 -3.113 RESID 18 (E): CA 58.488 58.488 59.925 -1.437 RESID 18 (E): CB 29.360 29.360 29.292 0.068 RESID 18 (E): H 7.423 7.423 7.795 -0.372 RESID 19 (D): N 121.273 121.273 120.557 0.716 RESID 19 (D): HA 4.384 4.384 4.337 0.047 RESID 19 (D): C 177.016 177.016 179.011 -1.995 RESID 19 (D): CA 56.900 56.900 57.303 -0.404 RESID 19 (D): CB 41.884 41.884 40.357 1.527 RESID 19 (D): H 7.955 7.955 8.144 -0.189 RESID 20 (V): N 119.523 119.523 120.237 -0.714 RESID 20 (V): HA 3.232 3.232 3.627 -0.395 RESID 20 (V): C 173.876 173.876 177.798 -3.922 RESID 20 (V): CA 66.128 66.128 66.521 -0.393 RESID 20 (V): CB 31.099 31.099 31.791 -0.692 RESID 20 (V): H 7.818 7.818 8.341 -0.523 RESID 21 (R): N 120.310 120.310 120.185 0.125 RESID 21 (R): HA 3.803 3.803 4.002 -0.199 RESID 21 (R): CA 59.934 59.934 59.780 0.154 RESID 21 (R): CB 30.076 30.076 30.264 -0.188 RESID 21 (R): H 8.037 8.037 8.189 -0.152 RESID 22 (L): N 118.660 118.660 120.571 -1.911 RESID 22 (L): HA 4.094 4.094 4.021 0.073 RESID 22 (L): C 177.626 177.626 178.906 -1.280 RESID 22 (L): CA 57.738 57.738 58.851 -1.113 RESID 22 (L): CB 42.222 42.222 41.864 0.358 RESID 22 (L): H 8.050 8.050 8.268 -0.218 RESID 23 (I): N 122.825 122.825 120.118 2.707 RESID 23 (I): HA 4.122 4.122 3.697 0.425 RESID 23 (I): C 176.226 176.226 177.613 -1.387 RESID 23 (I): CA 61.243 61.243 63.803 -2.560 RESID 23 (I): CB 38.268 38.268 37.370 0.898 RESID 23 (I): H 8.390 8.390 8.037 0.353 RESID 24 (R): N 122.365 122.365 120.241 2.124 RESID 24 (R): HA 4.017 4.017 4.066 -0.049 RESID 24 (R): CA 57.684 57.684 58.428 -0.744 RESID 24 (R): CB 28.817 28.817 29.881 -1.065 RESID 24 (R): H 8.540 8.540 8.206 0.334 RESID 25 (E): N 118.383 118.383 118.270 0.113 RESID 25 (E): HA 4.044 4.044 4.150 -0.106 RESID 25 (E): CA 58.680 58.680 58.581 0.099 RESID 25 (E): CB 29.850 29.850 29.750 0.100 RESID 25 (E): H 7.287 7.287 7.741 -0.454 RESID 26 (Q): N 117.165 117.165 117.202 -0.037 RESID 26 (Q): HA 3.948 3.948 4.101 -0.153 RESID 26 (Q): C 176.221 176.221 176.798 -0.577 RESID 26 (Q): CA 57.638 57.638 57.282 0.356 RESID 26 (Q): CB 30.320 30.320 29.542 0.778 RESID 26 (Q): H 7.423 7.423 8.030 -0.607 RESID 27 (H): N 117.140 117.140 118.721 -1.581 RESID 27 (H): HA 4.866 4.866 5.061 -0.195 RESID 27 (H): CA 53.305 53.305 52.387 0.918 RESID 27 (H): CB 30.917 30.917 29.422 1.495 RESID 27 (H): H 8.254 8.254 7.937 0.317 RESID 28 (P): HA 4.609 4.609 4.362 0.247 RESID 28 (P): CA 64.881 64.881 64.951 -0.070 RESID 28 (P): CB 32.554 32.554 32.232 0.322 RESID 29 (T): N 107.339 107.339 109.916 -2.577 RESID 29 (T): HA 4.644 4.644 4.097 0.547 RESID 29 (T): C 172.933 172.933 174.282 -1.349 RESID 29 (T): CA 60.600 60.600 63.323 -2.723 RESID 29 (T): CB 68.520 68.520 68.478 0.041 RESID 29 (T): H 7.764 7.764 8.637 -0.873 RESID 30 (K): N 118.273 118.273 120.863 -2.590 RESID 30 (K): HA 4.926 4.926 5.052 -0.126 RESID 30 (K): C 175.010 175.010 174.528 0.482 RESID 30 (K): CA 53.740 53.740 54.934 -1.194 RESID 30 (K): CB 36.445 36.445 36.095 0.350 RESID 30 (K): H 7.478 7.478 7.832 -0.354 RESID 31 (I): N 123.498 123.498 121.558 1.940 RESID 31 (I): HA 4.139 4.139 4.400 -0.261 RESID 31 (I): CA 54.669 54.669 56.208 -1.539 RESID 31 (I): CB 38.427 38.427 39.432 -1.005 RESID 31 (I): H 9.235 9.235 8.808 0.427 RESID 32 (P): HA 5.212 5.212 4.980 0.232 RESID 32 (P): C 174.832 174.832 176.123 -1.291 RESID 32 (P): CA 61.678 61.678 62.392 -0.714 RESID 32 (P): CB 30.993 30.993 31.797 -0.804 RESID 33 (V): N 124.964 124.964 123.484 1.480 RESID 33 (V): HA 5.234 5.234 5.418 -0.184 RESID 33 (V): CA 59.611 59.611 60.469 -0.858 RESID 33 (V): CB 35.711 35.711 36.520 -0.809 RESID 33 (V): H 9.289 9.289 9.062 0.227 RESID 34 (I): N 127.908 127.908 123.598 4.310 RESID 34 (I): HA 4.742 4.742 4.975 -0.233 RESID 34 (I): CA 56.330 56.330 59.914 -3.584 RESID 34 (I): CB 36.629 36.629 41.709 -5.080 RESID 34 (I): H 8.594 8.594 9.035 -0.441 RESID 35 (I): N 125.405 125.405 126.519 -1.114 RESID 35 (I): HA 4.879 4.879 4.972 -0.093 RESID 35 (I): C 176.126 176.126 174.165 1.961 RESID 35 (I): CA 60.923 60.923 59.130 1.793 RESID 35 (I): CB 38.968 38.968 41.285 -2.317 RESID 35 (I): H 8.545 8.545 8.909 -0.364 RESID 36 (E): N 124.153 124.153 126.646 -2.493 RESID 36 (E): HA 4.789 4.789 4.761 0.028 RESID 36 (E): C 173.645 173.645 174.749 -1.104 RESID 36 (E): CA 54.282 54.282 54.652 -0.370 RESID 36 (E): CB 35.401 35.401 34.070 1.331 RESID 36 (E): H 8.363 8.363 8.423 -0.060 RESID 37 (R): N 123.957 123.957 129.833 -5.876 RESID 37 (R): HA 2.804 2.804 4.115 -1.311 RESID 37 (R): C 176.456 176.456 175.755 0.701 RESID 37 (R): CA 56.120 56.120 56.526 -0.407 RESID 37 (R): CB 31.500 31.500 29.279 2.221 RESID 37 (R): H 8.853 8.853 8.908 -0.055 RESID 38 (Y): N 129.636 129.636 129.347 0.289 RESID 38 (Y): HA 4.311 4.311 4.572 -0.261 RESID 38 (Y): CA 57.907 57.907 58.974 -1.067 RESID 38 (Y): CB 39.567 39.567 39.363 0.204 RESID 38 (Y): H 8.663 8.663 8.202 0.461 RESID 39 (K): N 130.772 130.772 128.055 2.717 RESID 39 (K): HA 3.848 3.848 3.831 0.017 RESID 39 (K): CA 58.986 58.986 58.690 0.296 RESID 39 (K): CB 31.777 31.777 32.092 -0.315 RESID 39 (K): H 8.389 8.389 8.248 0.141 RESID 40 (G): N 106.013 106.013 103.779 2.234 RESID 40 (G): C 173.407 173.407 173.921 -0.514 RESID 40 (G): CA 44.796 44.796 44.547 0.249 RESID 40 (G): H 5.643 5.643 6.651 -1.008 RESID 41 (E): N 123.519 123.519 120.383 3.136 RESID 41 (E): HA 4.265 4.265 4.378 -0.113 RESID 41 (E): C 176.231 176.231 174.992 1.239 RESID 41 (E): CA 56.365 56.365 56.062 0.303 RESID 41 (E): CB 31.077 31.077 31.818 -0.741 RESID 41 (E): H 7.464 7.464 7.691 -0.227 RESID 42 (K): N 124.405 124.405 127.614 -3.209 RESID 42 (K): HA 4.669 4.669 4.511 0.158 RESID 42 (K): C 177.170 177.170 176.486 0.684 RESID 42 (K): CA 55.750 55.750 55.715 0.035 RESID 42 (K): CB 34.929 34.929 32.141 2.788 RESID 42 (K): H 8.895 8.895 8.623 0.272 RESID 43 (Q): N 119.903 119.903 117.463 2.440 RESID 43 (Q): HA 4.541 4.541 4.203 0.338 RESID 43 (Q): C 177.260 177.260 176.463 0.797 RESID 43 (Q): CA 57.566 57.566 56.665 0.901 RESID 43 (Q): CB 30.620 30.620 29.731 0.889 RESID 43 (Q): H 8.459 8.459 8.182 0.277 RESID 44 (L): N 121.272 121.272 122.945 -1.673 RESID 44 (L): HA 4.726 4.726 4.523 0.203 RESID 44 (L): CA 53.165 53.165 52.915 0.250 RESID 44 (L): CB 43.444 43.444 41.350 2.094 RESID 44 (L): H 9.002 9.002 8.198 0.804 RESID 45 (P): HA 4.722 4.722 4.520 0.202 RESID 45 (P): CA 62.169 62.169 62.567 -0.398 RESID 45 (P): CB 32.722 32.722 32.850 -0.128 RESID 46 (V): N 118.403 118.403 125.837 -7.434 RESID 46 (V): HA 4.009 4.009 4.062 -0.053 RESID 46 (V): C 173.416 173.416 177.434 -4.018 RESID 46 (V): CA 62.413 62.413 63.904 -1.491 RESID 46 (V): CB 33.087 33.087 32.100 0.987 RESID 46 (V): H 8.349 8.349 8.696 -0.347 RESID 47 (L): N 128.653 128.653 116.268 12.385 RESID 47 (L): HA 4.452 4.452 3.824 0.628 RESID 47 (L): CA 54.758 54.758 57.502 -2.744 RESID 47 (L): CB 44.076 44.076 40.559 3.517 RESID 47 (L): H 8.064 8.064 8.295 -0.231 RESID 48 (D): N 121.042 121.042 112.950 8.092 RESID 48 (D): HA 4.347 4.347 5.016 -0.669 RESID 48 (D): CA 55.600 55.600 53.509 2.091 RESID 48 (D): CB 40.407 40.407 42.382 -1.975 RESID 48 (D): H 8.649 8.649 8.171 0.478 RESID 49 (K): N 118.877 118.877 121.054 -2.177 RESID 49 (K): HA 4.541 4.541 4.446 0.095 RESID 49 (K): C 179.744 179.744 175.379 4.365 RESID 49 (K): CA 54.099 54.099 56.007 -1.907 RESID 49 (K): CB 35.378 35.378 33.465 1.913 RESID 49 (K): H 7.287 7.287 7.901 -0.614 RESID 50 (T): N 114.691 114.691 115.867 -1.176 RESID 50 (T): HA 4.628 4.628 4.568 0.060 RESID 50 (T): CA 63.920 63.920 62.457 1.463 RESID 50 (T): CB 71.365 71.365 71.153 0.212 RESID 50 (T): H 8.064 8.064 8.221 -0.157 RESID 51 (K): N 120.273 120.273 122.538 -2.265 RESID 51 (K): HA 4.570 4.570 4.214 0.356 RESID 51 (K): CA 54.997 54.997 56.802 -1.805 RESID 51 (K): CB 32.700 32.700 33.356 -0.656 RESID 51 (K): H 7.192 7.192 7.527 -0.335 RESID 52 (F): N 121.816 121.816 119.573 2.243 RESID 52 (F): HA 5.503 5.503 4.722 0.781 RESID 52 (F): CA 56.104 56.104 56.742 -0.638 RESID 52 (F): CB 43.188 43.188 42.903 0.285 RESID 52 (F): H 9.466 9.466 8.908 0.558 RESID 53 (L): N 120.846 120.846 124.233 -3.387 RESID 53 (L): HA 5.135 5.135 5.005 0.130 RESID 53 (L): C 175.042 175.042 176.269 -1.227 RESID 53 (L): CA 52.916 52.916 54.124 -1.208 RESID 53 (L): CB 45.242 45.242 43.557 1.685 RESID 53 (L): H 8.608 8.608 8.685 -0.077 RESID 54 (V): N 123.773 123.773 126.351 -2.578 RESID 54 (V): HA 4.755 4.755 4.577 0.178 RESID 54 (V): CA 58.622 58.622 58.945 -0.323 RESID 54 (V): CB 35.150 35.150 34.353 0.797 RESID 54 (V): H 8.801 8.801 8.890 -0.089 RESID 55 (P): HA 4.435 4.435 4.588 -0.153 RESID 55 (P): C 176.427 176.427 177.969 -1.542 RESID 55 (P): CA 64.298 64.298 62.738 1.560 RESID 55 (P): CB 32.822 32.822 32.294 0.528 RESID 56 (D): N 121.214 121.214 124.541 -3.327 RESID 56 (D): HA 3.880 3.880 4.217 -0.337 RESID 56 (D): CA 56.742 56.742 57.962 -1.220 RESID 56 (D): CB 40.481 40.481 41.056 -0.575 RESID 56 (D): H 8.336 8.336 8.638 -0.302 RESID 57 (H): N 114.277 114.277 117.192 -2.915 RESID 57 (H): HA 4.772 4.772 4.470 0.302 RESID 57 (H): C 174.806 174.806 175.669 -0.863 RESID 57 (H): CA 55.688 55.688 57.055 -1.367 RESID 57 (H): CB 30.450 30.450 29.471 0.979 RESID 57 (H): H 7.464 7.464 8.428 -0.964 RESID 58 (V): N 123.531 123.531 121.449 2.082 RESID 58 (V): HA 3.909 3.909 3.864 0.045 RESID 58 (V): C 177.148 177.148 175.116 2.032 RESID 58 (V): CA 62.900 62.900 63.085 -0.185 RESID 58 (V): CB 32.320 32.320 32.014 0.306 RESID 58 (V): H 7.261 7.261 7.728 -0.467 RESID 59 (N): N 124.147 124.147 125.399 -1.252 RESID 59 (N): HA 5.174 5.174 4.780 0.394 RESID 59 (N): C 175.176 175.176 176.390 -1.214 RESID 59 (N): CA 51.374 51.374 54.173 -2.799 RESID 59 (N): CB 40.038 40.038 39.166 0.871 RESID 59 (N): H 8.819 8.819 8.654 0.165 RESID 60 (M): N 117.583 117.583 122.790 -5.207 RESID 60 (M): HA 4.425 4.425 4.159 0.266 RESID 60 (M): CA 57.271 57.271 58.261 -0.991 RESID 60 (M): CB 30.063 30.063 32.476 -2.413 RESID 60 (M): H 8.023 8.023 8.893 -0.870 RESID 61 (S): N 115.027 115.027 114.740 0.287 RESID 61 (S): HA 4.138 4.138 4.087 0.051 RESID 61 (S): C 178.809 178.809 176.366 2.443 RESID 61 (S): CA 61.553 61.553 61.643 -0.090 RESID 61 (S): CB 62.581 62.581 62.493 0.088 RESID 61 (S): H 8.350 8.350 7.860 0.490 RESID 62 (E): N 123.657 123.657 123.227 0.430 RESID 62 (E): HA 3.979 3.979 4.120 -0.141 RESID 62 (E): C 176.456 176.456 178.186 -1.730 RESID 62 (E): CA 58.726 58.726 58.491 0.235 RESID 62 (E): CB 29.700 29.700 29.302 0.398 RESID 62 (E): H 7.994 7.994 7.643 0.351 RESID 63 (L): N 121.225 121.225 121.604 -0.379 RESID 63 (L): HA 3.949 3.949 3.911 0.038 RESID 63 (L): C 178.113 178.113 178.462 -0.349 RESID 63 (L): CA 57.860 57.860 58.228 -0.368 RESID 63 (L): CB 41.526 41.526 41.768 -0.242 RESID 63 (L): H 8.223 8.223 8.291 -0.068 RESID 64 (I): N 119.273 119.273 119.275 -0.002 RESID 64 (I): HA 3.375 3.375 3.552 -0.177 RESID 64 (I): CA 66.723 66.723 65.931 0.792 RESID 64 (I): CB 38.161 38.161 37.696 0.465 RESID 64 (I): H 8.301 8.301 8.235 0.066 RESID 65 (K): N 119.143 119.143 120.446 -1.303 RESID 65 (K): HA 3.703 3.703 3.983 -0.280 RESID 65 (K): C 173.869 173.869 178.900 -5.031 RESID 65 (K): CA 60.451 60.451 59.845 0.606 RESID 65 (K): CB 32.300 32.300 32.435 -0.135 RESID 65 (K): H 7.300 7.300 7.868 -0.568 RESID 66 (I): N 120.527 120.527 121.036 -0.509 RESID 66 (I): HA 3.541 3.541 3.755 -0.214 RESID 66 (I): C 176.459 176.459 177.796 -1.337 RESID 66 (I): CA 65.290 65.290 64.153 1.137 RESID 66 (I): CB 38.254 38.254 37.506 0.748 RESID 66 (I): H 8.048 8.048 7.920 0.128 RESID 67 (I): N 121.527 121.527 121.500 0.027 RESID 67 (I): HA 3.336 3.336 3.580 -0.244 RESID 67 (I): C 178.102 178.102 177.699 0.403 RESID 67 (I): CA 63.952 63.952 64.751 -0.799 RESID 67 (I): CB 35.891 35.891 37.159 -1.268 RESID 67 (I): H 8.308 8.308 8.054 0.254 RESID 68 (R): N 119.384 119.384 119.689 -0.305 RESID 68 (R): HA 2.970 2.970 3.482 -0.512 RESID 68 (R): C 172.723 172.723 178.233 -5.510 RESID 68 (R): CA 60.704 60.704 59.874 0.830 RESID 68 (R): CB 30.320 30.320 30.138 0.182 RESID 68 (R): H 8.336 8.336 8.289 0.047 RESID 69 (R): N 117.648 117.648 119.131 -1.483 RESID 69 (R): HA 4.138 4.138 4.075 0.063 RESID 69 (R): C 172.480 172.480 179.647 -7.167 RESID 69 (R): CA 58.645 58.645 58.516 0.130 RESID 69 (R): CB 29.779 29.779 29.712 0.067 RESID 69 (R): H 7.432 7.432 8.340 -0.908 RESID 70 (R): N 124.006 124.006 118.967 5.039 RESID 70 (R): HA 4.074 4.074 4.138 -0.064 RESID 70 (R): C 178.799 178.799 178.408 0.391 RESID 70 (R): CA 58.385 58.385 58.127 0.258 RESID 70 (R): CB 30.043 30.043 30.057 -0.014 RESID 70 (R): H 8.212 8.212 8.273 -0.061 RESID 71 (L): N 117.764 117.764 117.547 0.217 RESID 71 (L): HA 4.085 4.085 4.397 -0.312 RESID 71 (L): CA 55.063 55.063 54.422 0.641 RESID 71 (L): CB 43.100 43.100 41.532 1.568 RESID 71 (L): H 7.750 7.750 7.795 -0.045 RESID 72 (Q): N 115.522 115.522 113.357 2.165 RESID 72 (Q): HA 3.839 3.839 3.868 -0.029 RESID 72 (Q): C 175.744 175.744 175.467 0.277 RESID 72 (Q): CA 56.409 56.409 56.294 0.115 RESID 72 (Q): CB 25.959 25.959 25.773 0.186 RESID 72 (Q): H 7.751 7.751 7.464 0.287 RESID 73 (L): N 115.900 115.900 119.689 -3.789 RESID 73 (L): HA 4.254 4.254 4.221 0.033 RESID 73 (L): C 178.568 178.568 176.558 2.010 RESID 73 (L): CA 54.468 54.468 54.408 0.060 RESID 73 (L): CB 42.050 42.050 39.904 2.146 RESID 73 (L): H 7.573 7.573 7.810 -0.237 RESID 74 (N): N 122.154 122.154 122.876 -0.722 RESID 74 (N): HA 4.684 4.684 4.607 0.077 RESID 74 (N): C 174.122 174.122 176.711 -2.589 RESID 74 (N): CA 52.724 52.724 53.447 -0.723 RESID 74 (N): CB 39.579 39.579 41.084 -1.505 RESID 74 (N): H 8.949 8.949 7.848 1.101 RESID 75 (A): N 124.274 124.274 126.498 -2.224 RESID 75 (A): HA 3.972 3.972 4.158 -0.186 RESID 75 (A): C 178.113 178.113 178.353 -0.240 RESID 75 (A): CA 54.900 54.900 54.271 0.629 RESID 75 (A): CB 18.708 18.708 18.817 -0.109 RESID 75 (A): H 8.690 8.690 8.730 -0.040 RESID 76 (N): N 112.911 112.911 115.374 -2.463 RESID 76 (N): HA 4.589 4.589 4.606 -0.017 RESID 76 (N): C 175.515 175.515 175.871 -0.356 RESID 76 (N): CA 53.276 53.276 54.409 -1.133 RESID 76 (N): CB 38.343 38.343 38.891 -0.548 RESID 76 (N): H 8.340 8.340 8.341 -0.001 RESID 77 (Q): N 121.144 121.144 119.535 1.609 RESID 77 (Q): HA 4.287 4.287 4.388 -0.101 RESID 77 (Q): C 175.053 175.053 175.275 -0.222 RESID 77 (Q): CA 55.856 55.856 54.677 1.179 RESID 77 (Q): CB 30.320 30.320 28.996 1.324 RESID 77 (Q): H 7.546 7.546 7.763 -0.217 RESID 78 (A): N 131.146 131.146 126.839 4.307 RESID 78 (A): HA 4.179 4.179 4.347 -0.168 RESID 78 (A): C 176.453 176.453 176.208 0.245 RESID 78 (A): CA 52.852 52.852 52.149 0.703 RESID 78 (A): CB 20.074 20.074 19.743 0.331 RESID 78 (A): H 8.730 8.730 8.408 0.322 RESID 79 (F): N 119.860 119.860 124.064 -4.204 RESID 79 (F): HA 4.453 4.453 5.088 -0.635 RESID 79 (F): C 171.834 171.834 173.056 -1.222 RESID 79 (F): CA 59.115 59.115 57.400 1.715 RESID 79 (F): CB 42.246 42.246 42.506 -0.260 RESID 79 (F): H 7.601 7.601 8.102 -0.501 RESID 80 (F): N 126.800 126.800 125.040 1.760 RESID 80 (F): HA 4.396 4.396 4.329 0.067 RESID 80 (F): C 173.169 173.169 173.307 -0.138 RESID 80 (F): CA 56.859 56.859 56.628 0.231 RESID 80 (F): CB 41.946 41.946 43.508 -1.562 RESID 80 (F): H 8.504 8.504 9.265 -0.761 RESID 81 (L): N 122.590 122.590 126.211 -3.621 RESID 81 (L): HA 4.902 4.902 4.867 0.035 RESID 81 (L): CA 53.108 53.108 53.818 -0.710 RESID 81 (L): CB 45.781 45.781 41.992 3.789 RESID 81 (L): H 8.159 8.159 8.297 -0.138 RESID 82 (L): N 126.414 126.414 127.904 -1.490 RESID 82 (L): HA 4.807 4.807 4.545 0.262 RESID 82 (L): C 174.204 174.204 176.448 -2.244 RESID 82 (L): CA 54.200 54.200 54.082 0.118 RESID 82 (L): CB 43.650 43.650 41.406 2.244 RESID 82 (L): H 9.347 9.347 9.146 0.201 RESID 83 (V): N 123.910 123.910 125.607 -1.697 RESID 83 (V): HA 4.466 4.466 3.753 0.713 RESID 83 (V): C 175.891 175.891 176.588 -0.697 RESID 83 (V): CA 61.339 61.339 63.565 -2.226 RESID 83 (V): CB 34.013 34.013 31.564 2.449 RESID 83 (V): H 8.676 8.676 8.435 0.241 RESID 84 (N): N 127.149 127.149 128.007 -0.858 RESID 84 (N): HA 4.384 4.384 4.385 -0.001 RESID 84 (N): CA 54.494 54.494 54.107 0.387 RESID 84 (N): CB 37.933 37.933 37.609 0.324 RESID 84 (N): H 9.630 9.630 9.197 0.433 RESID 85 (G): N 101.905 101.905 103.934 -2.029 RESID 85 (G): C 175.112 175.112 173.009 2.103 RESID 85 (G): CA 45.624 45.624 45.603 0.021 RESID 85 (G): H 8.670 8.670 7.920 0.750 RESID 86 (H): N 117.905 117.905 118.994 -1.089 RESID 86 (H): HA 5.039 5.039 4.941 0.098 RESID 86 (H): CA 53.890 53.890 54.143 -0.253 RESID 86 (H): CB 30.888 30.888 33.152 -2.264 RESID 86 (H): H 7.927 7.927 7.967 -0.040 RESID 87 (S): N 118.646 118.646 116.876 1.770 RESID 87 (S): HA 4.397 4.397 4.252 0.145 RESID 87 (S): C 175.275 175.275 174.734 0.541 RESID 87 (S): CA 58.414 58.414 58.815 -0.401 RESID 87 (S): CB 63.772 63.772 63.420 0.352 RESID 87 (S): H 8.927 8.927 7.860 1.067 RESID 88 (M): N 126.013 126.013 125.008 1.005 RESID 88 (M): HA 4.851 4.851 4.658 0.193 RESID 88 (M): C 178.796 178.796 177.125 1.671 RESID 88 (M): CA 54.727 54.727 55.467 -0.740 RESID 88 (M): CB 33.309 33.309 33.575 -0.266 RESID 88 (M): H 9.088 9.088 9.082 0.006 RESID 89 (V): N 121.153 121.153 121.898 -0.745 RESID 89 (V): HA 4.057 4.057 3.615 0.442 RESID 89 (V): C 176.695 176.695 176.924 -0.229 RESID 89 (V): CA 63.592 63.592 66.251 -2.659 RESID 89 (V): CB 32.422 32.422 31.478 0.944 RESID 89 (V): H 8.144 8.144 7.410 0.735 RESID 90 (S): N 116.778 116.778 112.544 4.234 RESID 90 (S): HA 4.561 4.561 4.339 0.222 RESID 90 (S): C 173.898 173.898 175.043 -1.145 RESID 90 (S): CA 57.895 57.895 59.157 -1.262 RESID 90 (S): CB 63.133 63.133 63.594 -0.461 RESID 90 (S): H 8.322 8.322 8.026 0.296 RESID 91 (V): N 120.735 120.735 119.799 0.936 RESID 91 (V): HA 4.286 4.286 4.300 -0.014 RESID 91 (V): CA 62.846 62.846 61.938 0.908 RESID 91 (V): CB 32.069 32.069 33.228 -1.159 RESID 91 (V): H 8.036 8.036 7.333 0.703 RESID 92 (S): N 118.146 118.146 120.197 -2.051 RESID 92 (S): HA 4.549 4.549 4.440 0.109 RESID 92 (S): CA 57.813 57.813 58.036 -0.223 RESID 92 (S): CB 63.488 63.488 63.219 0.269 RESID 92 (S): H 8.470 8.470 8.635 -0.165 RESID 93 (T): N 119.747 119.747 120.071 -0.324 RESID 93 (T): HA 4.467 4.467 4.297 0.170 RESID 93 (T): CA 61.005 61.005 62.665 -1.660 RESID 93 (T): CB 70.592 70.592 68.361 2.231 RESID 93 (T): H 7.382 7.382 7.734 -0.352 RESID 94 (P): HA 4.424 4.424 4.458 -0.034 RESID 94 (P): CA 63.060 63.060 63.369 -0.309 RESID 94 (P): CB 32.798 32.798 32.162 0.636 RESID 95 (I): N 124.894 124.894 124.786 0.108 RESID 95 (I): HA 3.984 3.984 3.866 0.118 RESID 95 (I): CA 63.963 63.963 62.385 1.578 RESID 95 (I): CB 38.200 38.200 38.248 -0.048 RESID 95 (I): H 9.358 9.358 8.775 0.583 RESID 96 (S): N 117.523 117.523 115.998 1.525 RESID 96 (S): HA 4.004 4.004 4.140 -0.136 RESID 96 (S): CA 61.700 61.700 61.902 -0.202 RESID 96 (S): CB 61.400 61.400 62.808 -1.408 RESID 96 (S): H 8.202 8.202 7.916 0.286 RESID 97 (E): N 123.657 123.657 122.915 0.742 RESID 97 (E): HA 4.282 4.282 4.196 0.086 RESID 97 (E): CA 58.700 58.700 58.993 -0.293 RESID 97 (E): CB 29.800 29.800 29.667 0.133 RESID 97 (E): H 7.301 7.301 7.690 -0.389 RESID 98 (V): N 121.907 121.907 120.162 1.745 RESID 98 (V): HA 3.797 3.797 3.706 0.091 RESID 98 (V): CA 65.949 65.949 66.975 -1.026 RESID 98 (V): CB 32.186 32.186 31.509 0.677 RESID 98 (V): H 7.410 7.410 8.129 -0.719 RESID 99 (Y): N 119.526 119.526 121.133 -1.607 RESID 99 (Y): HA 4.016 4.016 4.049 -0.033 RESID 99 (Y): C 175.741 175.741 177.261 -1.520 RESID 99 (Y): CA 62.229 62.229 61.510 0.719 RESID 99 (Y): CB 38.967 38.967 38.659 0.308 RESID 99 (Y): H 9.071 9.071 8.320 0.751 RESID 100 (E): N 114.405 114.405 117.383 -2.978 RESID 100 (E): HA 3.850 3.850 3.909 -0.059 RESID 100 (E): C 178.094 178.094 179.196 -1.102 RESID 100 (E): CA 58.920 58.920 58.243 0.677 RESID 100 (E): CB 29.481 29.481 29.671 -0.190 RESID 100 (E): H 7.342 7.342 7.982 -0.640 RESID 101 (S): N 109.656 109.656 114.566 -4.910 RESID 101 (S): HA 4.529 4.529 4.307 0.222 RESID 101 (S): C 176.681 176.681 175.972 0.709 RESID 101 (S): CA 60.313 60.313 60.607 -0.294 RESID 101 (S): CB 64.703 64.703 63.400 1.303 RESID 101 (S): H 7.410 7.410 8.001 -0.591 RESID 102 (E): N 117.283 117.283 118.607 -1.324 RESID 102 (E): HA 4.721 4.721 4.661 0.060 RESID 102 (E): CA 55.592 55.592 54.488 1.104 RESID 102 (E): CB 30.564 30.564 29.789 0.775 RESID 102 (E): H 8.500 8.500 7.925 0.575 RESID 103 (K): N 118.772 118.772 120.623 -1.851 RESID 103 (K): HA 4.179 4.179 4.013 0.166 RESID 103 (K): C 175.032 175.032 176.365 -1.333 RESID 103 (K): CA 57.154 57.154 57.310 -0.156 RESID 103 (K): CB 32.238 32.238 32.504 -0.266 RESID 103 (K): H 7.777 7.777 7.413 0.364 RESID 104 (D): N 124.024 124.024 126.452 -2.428 RESID 104 (D): HA 5.032 5.032 4.624 0.408 RESID 104 (D): C 177.548 177.548 176.483 1.065 RESID 104 (D): CA 53.882 53.882 52.510 1.372 RESID 104 (D): CB 43.420 43.420 42.633 0.787 RESID 104 (D): H 9.030 9.030 8.545 0.485 RESID 105 (E): N 125.669 125.669 121.826 3.843 RESID 105 (E): HA 4.179 4.179 3.837 0.342 RESID 105 (E): CA 59.526 59.526 59.267 0.259 RESID 105 (E): CB 30.036 30.036 29.761 0.275 RESID 105 (E): H 8.894 8.894 8.595 0.299 RESID 106 (D): N 119.257 119.257 117.692 1.565 RESID 106 (D): HA 4.180 4.180 4.580 -0.400 RESID 106 (D): C 176.018 176.018 176.492 -0.474 RESID 106 (D): CA 54.750 54.750 54.322 0.428 RESID 106 (D): CB 40.250 40.250 41.441 -1.190 RESID 106 (D): H 9.838 9.838 8.390 1.448 RESID 107 (G): N 106.307 106.307 106.809 -0.502 RESID 107 (G): CA 45.125 45.125 44.737 0.388 RESID 107 (G): H 7.945 7.945 7.815 0.130 RESID 108 (F): N 124.389 124.389 116.764 7.625 RESID 108 (F): HA 4.670 4.670 5.444 -0.774 RESID 108 (F): C 179.501 179.501 173.082 6.419 RESID 108 (F): CA 60.288 60.288 55.169 5.119 RESID 108 (F): CB 40.506 40.506 41.997 -1.491 RESID 108 (F): H 9.739 9.739 7.470 2.269 RESID 109 (L): N 120.814 120.814 122.808 -1.994 RESID 109 (L): HA 5.038 5.038 4.797 0.241 RESID 109 (L): CA 53.479 53.479 53.877 -0.398 RESID 109 (L): CB 45.197 45.197 44.215 0.982 RESID 109 (L): H 7.968 7.968 8.932 -0.964 RESID 110 (Y): N 127.403 127.403 129.338 -1.935 RESID 110 (Y): HA 4.907 4.907 5.465 -0.558 RESID 110 (Y): CA 59.259 59.259 55.937 3.322 RESID 110 (Y): CB 39.469 39.469 41.917 -2.448 RESID 110 (Y): H 9.349 9.349 8.200 1.149 RESID 111 (M): N 120.344 120.344 125.171 -4.827 RESID 111 (M): HA 5.543 5.543 5.040 0.503 RESID 111 (M): CA 54.341 54.341 53.916 0.425 RESID 111 (M): CB 36.894 36.894 37.078 -0.184 RESID 111 (M): H 9.575 9.575 8.924 0.651 RESID 112 (V): N 121.026 121.026 116.583 4.443 RESID 112 (V): HA 5.938 5.938 4.932 1.006 RESID 112 (V): C 176.696 176.696 173.537 3.159 RESID 112 (V): CA 59.068 59.068 59.362 -0.294 RESID 112 (V): CB 36.180 36.180 35.084 1.096 RESID 112 (V): H 8.730 8.730 8.788 -0.058 RESID 113 (Y): N 119.995 119.995 126.316 -6.321 RESID 113 (Y): HA 6.143 6.143 5.746 0.397 RESID 113 (Y): C 173.533 173.533 173.476 0.057 RESID 113 (Y): CA 54.165 54.165 55.157 -0.992 RESID 113 (Y): CB 43.667 43.667 41.415 2.252 RESID 113 (Y): H 8.172 8.172 9.241 -1.069 RESID 114 (A): N 120.454 120.454 130.146 -9.692 RESID 114 (A): HA 4.750 4.750 5.003 -0.253 RESID 114 (A): C 176.007 176.007 175.702 0.305 RESID 114 (A): CA 51.356 51.356 50.837 0.518 RESID 114 (A): CB 24.623 24.623 22.172 2.451 RESID 114 (A): H 8.499 8.499 9.092 -0.593 RESID 115 (S): N 115.279 115.279 115.299 -0.020 RESID 115 (S): HA 4.505 4.505 4.769 -0.264 RESID 115 (S): C 172.860 172.860 175.304 -2.444 RESID 115 (S): CA 58.837 58.837 60.037 -1.200 RESID 115 (S): CB 63.798 63.798 63.728 0.070 RESID 115 (S): H 9.823 9.823 9.268 0.555 RESID 116 (Q): N 117.398 117.398 119.275 -1.877 RESID 116 (Q): HA 4.453 4.453 4.475 -0.022 RESID 116 (Q): C 173.181 173.181 175.663 -2.482 RESID 116 (Q): CA 54.024 54.024 55.059 -1.035 RESID 116 (Q): CB 32.179 32.179 29.855 2.324 RESID 116 (Q): H 7.165 7.165 7.656 -0.491 RESID 117 (E): N 118.885 118.885 120.013 -1.128 RESID 117 (E): HA 3.224 3.224 3.227 -0.003 RESID 117 (E): C 175.451 175.451 176.030 -0.579 RESID 117 (E): CA 56.917 56.917 57.189 -0.272 RESID 117 (E): CB 30.206 30.206 29.018 1.188 RESID 117 (E): H 7.873 7.873 8.338 -0.465 RESID 118 (T): N 110.883 110.883 108.709 2.174 RESID 118 (T): HA 4.074 4.074 4.327 -0.253 RESID 118 (T): C 173.234 173.234 172.479 0.755 RESID 118 (T): CA 60.300 60.300 61.528 -1.228 RESID 118 (T): CB 70.118 70.118 70.118 -0.000 RESID 118 (T): H 6.988 6.988 7.288 -0.300 RESID 119 (F): N 122.773 122.773 124.268 -1.495 RESID 119 (F): HA 4.397 4.397 5.127 -0.730 RESID 119 (F): C 175.045 175.045 174.395 0.650 RESID 119 (F): CA 56.810 56.810 58.013 -1.202 RESID 119 (F): CB 39.349 39.349 40.748 -1.399 RESID 119 (F): H 8.122 8.122 8.828 -0.706 N HA C CA CB H RESID 3 (S): -3.950 -0.127 0.098 1.528 -0.814 0.573 RESID 4 (E): 3.680 0.074 0.074 -1.275 0.243 -0.008 RESID 5 (K): 1.902 0.193 1.308 0.500 1.336 0.649 RESID 6 (T): 1.400 -0.027 -0.703 -0.227 -0.019 0.472 RESID 7 (F): 5.314 -0.408 ----- 2.910 1.371 1.164 RESID 8 (K): -4.989 -0.512 ----- 2.353 2.315 1.012 RESID 9 (Q): -4.214 0.110 -3.954 -1.501 0.781 -0.417 RESID 10 (R): 4.595 -0.222 ----- 1.373 -1.091 -0.042 RESID 11 (R): 0.168 0.092 ----- -1.770 1.160 -1.011 RESID 12 (T): 6.572 -0.350 -0.320 2.341 -1.480 1.087 RESID 13 (F): 0.649 -0.055 -0.589 1.401 0.619 0.432 RESID 14 (E): -1.348 0.049 ----- 0.909 0.077 0.074 RESID 15 (Q): 0.894 0.006 -3.401 0.137 0.528 0.030 RESID 16 (R): 2.792 0.287 ----- 2.124 0.782 0.280 RESID 17 (V): -1.814 0.236 -3.748 -0.940 0.714 0.083 RESID 18 (E): 0.243 0.361 -3.113 -1.437 0.068 -0.372 RESID 19 (D): 0.716 0.047 -1.995 -0.404 1.527 -0.189 RESID 20 (V): -0.714 -0.395 -3.922 -0.393 -0.692 -0.523 RESID 21 (R): 0.125 -0.199 ----- 0.154 -0.188 -0.152 RESID 22 (L): -1.911 0.073 -1.280 -1.113 0.358 -0.218 RESID 23 (I): 2.707 0.425 -1.387 -2.560 0.898 0.353 RESID 24 (R): 2.124 -0.049 ----- -0.744 -1.065 0.334 RESID 25 (E): 0.113 -0.106 ----- 0.099 0.100 -0.454 RESID 26 (Q): -0.037 -0.153 -0.577 0.356 0.778 -0.607 RESID 27 (H): -1.581 -0.195 ----- 0.918 1.495 0.317 RESID 28 (P): ----- 0.247 ----- -0.070 0.322 ----- RESID 29 (T): -2.577 0.547 -1.349 -2.723 0.041 -0.873 RESID 30 (K): -2.590 -0.126 0.482 -1.194 0.350 -0.354 RESID 31 (I): 1.940 -0.261 ----- -1.539 -1.005 0.427 RESID 32 (P): ----- 0.232 -1.291 -0.714 -0.804 ----- RESID 33 (V): 1.480 -0.184 ----- -0.858 -0.809 0.227 RESID 34 (I): 4.310 -0.233 ----- -3.584 -5.080 -0.441 RESID 35 (I): -1.114 -0.093 1.961 1.793 -2.317 -0.364 RESID 36 (E): -2.493 0.028 -1.104 -0.370 1.331 -0.060 RESID 37 (R): -5.876 -1.311 0.701 -0.407 2.221 -0.055 RESID 38 (Y): 0.289 -0.261 ----- -1.067 0.204 0.461 RESID 39 (K): 2.717 0.017 ----- 0.296 -0.315 0.141 RESID 40 (G): 2.234 ----- -0.514 0.249 ----- -1.008 RESID 41 (E): 3.136 -0.113 1.239 0.303 -0.741 -0.227 RESID 42 (K): -3.209 0.158 0.684 0.035 2.788 0.272 RESID 43 (Q): 2.440 0.338 0.797 0.901 0.889 0.277 RESID 44 (L): -1.673 0.203 ----- 0.250 2.094 0.804 RESID 45 (P): ----- 0.202 ----- -0.398 -0.128 ----- RESID 46 (V): -7.434 -0.053 -4.018 -1.491 0.987 -0.347 RESID 47 (L): 12.385 0.628 ----- -2.744 3.517 -0.231 RESID 48 (D): 8.092 -0.669 ----- 2.091 -1.975 0.478 RESID 49 (K): -2.177 0.095 4.365 -1.907 1.913 -0.614 RESID 50 (T): -1.176 0.060 ----- 1.463 0.212 -0.157 RESID 51 (K): -2.265 0.356 ----- -1.805 -0.656 -0.335 RESID 52 (F): 2.243 0.781 ----- -0.638 0.285 0.558 RESID 53 (L): -3.387 0.130 -1.227 -1.208 1.685 -0.077 RESID 54 (V): -2.578 0.178 ----- -0.323 0.797 -0.089 RESID 55 (P): ----- -0.153 -1.542 1.560 0.528 ----- RESID 56 (D): -3.327 -0.337 ----- -1.220 -0.575 -0.302 RESID 57 (H): -2.915 0.302 -0.863 -1.367 0.979 -0.964 RESID 58 (V): 2.082 0.045 2.032 -0.185 0.306 -0.467 RESID 59 (N): -1.252 0.394 -1.214 -2.799 0.871 0.165 RESID 60 (M): -5.207 0.266 ----- -0.991 -2.413 -0.870 RESID 61 (S): 0.287 0.051 2.443 -0.090 0.088 0.490 RESID 62 (E): 0.430 -0.141 -1.730 0.235 0.398 0.351 RESID 63 (L): -0.379 0.038 -0.349 -0.368 -0.242 -0.068 RESID 64 (I): -0.002 -0.177 ----- 0.792 0.465 0.066 RESID 65 (K): -1.303 -0.280 -5.031 0.606 -0.135 -0.568 RESID 66 (I): -0.509 -0.214 -1.337 1.137 0.748 0.128 RESID 67 (I): 0.027 -0.244 0.403 -0.799 -1.268 0.254 RESID 68 (R): -0.305 -0.512 -5.510 0.830 0.182 0.047 RESID 69 (R): -1.483 0.063 -7.167 0.130 0.067 -0.908 RESID 70 (R): 5.039 -0.064 0.391 0.258 -0.014 -0.061 RESID 71 (L): 0.217 -0.312 ----- 0.641 1.568 -0.045 RESID 72 (Q): 2.165 -0.029 0.277 0.115 0.186 0.287 RESID 73 (L): -3.789 0.033 2.010 0.060 2.146 -0.237 RESID 74 (N): -0.722 0.077 -2.589 -0.723 -1.505 1.101 RESID 75 (A): -2.224 -0.186 -0.240 0.629 -0.109 -0.040 RESID 76 (N): -2.463 -0.017 -0.356 -1.133 -0.548 -0.001 RESID 77 (Q): 1.609 -0.101 -0.222 1.179 1.324 -0.217 RESID 78 (A): 4.307 -0.168 0.245 0.703 0.331 0.322 RESID 79 (F): -4.204 -0.635 -1.222 1.715 -0.260 -0.501 RESID 80 (F): 1.760 0.067 -0.138 0.231 -1.562 -0.761 RESID 81 (L): -3.621 0.035 ----- -0.710 3.789 -0.138 RESID 82 (L): -1.490 0.262 -2.244 0.118 2.244 0.201 RESID 83 (V): -1.697 0.713 -0.697 -2.226 2.449 0.241 RESID 84 (N): -0.858 -0.001 ----- 0.387 0.324 0.433 RESID 85 (G): -2.029 ----- 2.103 0.021 ----- 0.750 RESID 86 (H): -1.089 0.098 ----- -0.253 -2.264 -0.040 RESID 87 (S): 1.770 0.145 0.541 -0.401 0.352 1.067 RESID 88 (M): 1.005 0.193 1.671 -0.740 -0.266 0.006 RESID 89 (V): -0.745 0.442 -0.229 -2.659 0.944 0.735 RESID 90 (S): 4.234 0.222 -1.145 -1.262 -0.461 0.296 RESID 91 (V): 0.936 -0.014 ----- 0.908 -1.159 0.703 RESID 92 (S): -2.051 0.109 ----- -0.223 0.269 -0.165 RESID 93 (T): -0.324 0.170 ----- -1.660 2.231 -0.352 RESID 94 (P): ----- -0.034 ----- -0.309 0.636 ----- RESID 95 (I): 0.108 0.118 ----- 1.578 -0.048 0.583 RESID 96 (S): 1.525 -0.136 ----- -0.202 -1.408 0.286 RESID 97 (E): 0.742 0.086 ----- -0.293 0.133 -0.389 RESID 98 (V): 1.745 0.091 ----- -1.026 0.677 -0.719 RESID 99 (Y): -1.607 -0.033 -1.520 0.719 0.308 0.751 RESID 100 (E): -2.978 -0.059 -1.102 0.677 -0.190 -0.640 RESID 101 (S): -4.910 0.222 0.709 -0.294 1.303 -0.591 RESID 102 (E): -1.324 0.060 ----- 1.104 0.775 0.575 RESID 103 (K): -1.851 0.166 -1.333 -0.156 -0.266 0.364 RESID 104 (D): -2.428 0.408 1.065 1.372 0.787 0.485 RESID 105 (E): 3.843 0.342 ----- 0.259 0.275 0.299 RESID 106 (D): 1.565 -0.400 -0.474 0.428 -1.190 1.448 RESID 107 (G): -0.502 ----- ----- 0.388 ----- 0.130 RESID 108 (F): 7.625 -0.774 6.419 5.119 -1.491 2.269 RESID 109 (L): -1.994 0.241 ----- -0.398 0.982 -0.964 RESID 110 (Y): -1.935 -0.558 ----- 3.322 -2.448 1.149 RESID 111 (M): -4.827 0.503 ----- 0.425 -0.184 0.651 RESID 112 (V): 4.443 1.006 3.159 -0.294 1.096 -0.058 RESID 113 (Y): -6.321 0.397 0.057 -0.992 2.252 -1.069 RESID 114 (A): -9.692 -0.253 0.305 0.518 2.451 -0.593 RESID 115 (S): -0.020 -0.264 -2.444 -1.200 0.070 0.555 RESID 116 (Q): -1.877 -0.022 -2.482 -1.035 2.324 -0.491 RESID 117 (E): -1.128 -0.003 -0.579 -0.272 1.188 -0.465 RESID 118 (T): 2.174 -0.253 0.755 -1.228 -0.000 -0.300 RESID 119 (F): -1.495 -0.730 0.650 -1.202 -1.399 -0.706 DATA CS_STAT_INFO N RMS: 3.225 ppm Count: 112 Average Difference: 0.206 +/- 3.233 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 121 Average Difference: -0.003 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 2.197 ppm Count: 73 Average Difference: 0.553 +/- 2.141 ppm DATA CS_STAT_INFO CA RMS: 1.320 ppm Count: 118 Average Difference: 0.104 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 115 Average Difference: -0.297 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 112 Average Difference: -0.043 +/- 0.579 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 4.570 -0.146 RESID 2 (P): C 176.917 176.917 176.380 0.537 RESID 2 (P): CA 63.418 63.418 63.120 0.298 RESID 2 (P): CB 32.160 32.160 32.129 0.031 RESID 3 (S): N 116.273 116.273 114.903 1.370 RESID 3 (S): HA 4.389 4.389 4.568 -0.179 RESID 3 (S): C 174.762 174.762 175.140 -0.378 RESID 3 (S): CA 58.472 58.472 59.154 -0.682 RESID 3 (S): CB 63.913 63.913 63.108 0.805 RESID 3 (S): H 8.366 8.366 7.901 0.465 RESID 4 (E): N 123.959 123.959 126.515 -2.556 RESID 4 (E): HA 4.289 4.289 3.843 0.446 RESID 4 (E): C 176.545 176.545 175.781 0.764 RESID 4 (E): CA 56.785 56.785 59.225 -2.440 RESID 4 (E): CB 30.200 30.200 29.186 1.014 RESID 4 (E): H 8.513 8.513 9.434 -0.921 RESID 5 (K): N 122.165 122.165 119.613 2.552 RESID 5 (K): HA 4.508 4.508 4.334 0.174 RESID 5 (K): C 177.178 177.178 176.239 0.939 RESID 5 (K): CA 56.000 56.000 56.264 -0.264 RESID 5 (K): CB 34.758 34.758 33.062 1.696 RESID 5 (K): H 8.198 8.198 8.174 0.024 RESID 6 (T): N 115.586 115.586 114.683 0.903 RESID 6 (T): HA 4.426 4.426 4.415 0.011 RESID 6 (T): C 175.570 175.570 175.679 -0.109 RESID 6 (T): CA 61.120 61.120 63.197 -2.078 RESID 6 (T): CB 69.871 69.871 69.485 0.386 RESID 6 (T): H 8.423 8.423 7.957 0.466 RESID 7 (F): N 126.100 126.100 122.727 3.373 RESID 7 (F): HA 3.935 3.935 4.330 -0.395 RESID 7 (F): CA 63.687 63.687 60.385 3.302 RESID 7 (F): CB 39.656 39.656 38.593 1.063 RESID 7 (F): H 10.276 10.276 9.563 0.713 RESID 8 (K): N 115.026 115.026 120.189 -5.163 RESID 8 (K): HA 3.800 3.800 3.393 0.407 RESID 8 (K): CA 59.944 59.944 57.103 2.841 RESID 8 (K): CB 33.852 33.852 31.230 2.623 RESID 8 (K): H 8.707 8.707 7.458 1.249 RESID 9 (Q): N 113.774 113.774 117.837 -4.063 RESID 9 (Q): HA 4.178 4.178 4.056 0.122 RESID 9 (Q): C 173.193 173.193 176.950 -3.757 RESID 9 (Q): CA 56.741 56.741 57.987 -1.246 RESID 9 (Q): CB 30.065 30.065 28.798 1.267 RESID 9 (Q): H 7.343 7.343 7.621 -0.278 RESID 10 (R): N 119.156 119.156 118.080 1.076 RESID 10 (R): HA 4.248 4.248 4.358 -0.110 RESID 10 (R): CA 57.555 57.555 56.761 0.794 RESID 10 (R): CB 31.771 31.771 32.179 -0.408 RESID 10 (R): H 7.912 7.912 7.699 0.213 RESID 11 (R): N 120.777 120.777 118.639 2.138 RESID 11 (R): HA 4.685 4.685 4.721 -0.036 RESID 11 (R): CA 53.161 53.161 55.351 -2.190 RESID 11 (R): CB 32.773 32.773 32.865 -0.092 RESID 11 (R): H 7.341 7.341 8.180 -0.839 RESID 12 (T): N 116.696 116.696 114.167 2.529 RESID 12 (T): HA 4.358 4.358 4.601 -0.243 RESID 12 (T): C 175.056 175.056 175.518 -0.462 RESID 12 (T): CA 61.795 61.795 59.853 1.942 RESID 12 (T): CB 71.050 71.050 70.534 0.516 RESID 12 (T): H 8.855 8.855 8.295 0.560 RESID 13 (F): N 123.894 123.894 120.969 2.925 RESID 13 (F): HA 4.043 4.043 4.038 0.005 RESID 13 (F): C 176.234 176.234 177.429 -1.195 RESID 13 (F): CA 62.947 62.947 63.391 -0.444 RESID 13 (F): CB 39.571 39.571 38.472 1.099 RESID 13 (F): H 9.221 9.221 8.748 0.473 RESID 14 (E): N 116.516 116.516 117.038 -0.522 RESID 14 (E): HA 3.812 3.812 4.174 -0.362 RESID 14 (E): CA 60.699 60.699 59.970 0.729 RESID 14 (E): CB 28.943 28.943 28.730 0.213 RESID 14 (E): H 9.002 9.002 8.963 0.039 RESID 15 (Q): N 119.291 119.291 118.364 0.927 RESID 15 (Q): HA 4.024 4.024 4.216 -0.192 RESID 15 (Q): C 175.263 175.263 178.924 -3.661 RESID 15 (Q): CA 58.800 58.800 58.396 0.404 RESID 15 (Q): CB 29.300 29.300 28.388 0.912 RESID 15 (Q): H 7.706 7.706 7.894 -0.188 RESID 16 (R): N 122.883 122.883 120.497 2.386 RESID 16 (R): HA 4.235 4.235 4.291 -0.056 RESID 16 (R): CA 61.660 61.660 60.100 1.560 RESID 16 (R): CB 30.877 30.877 30.513 0.364 RESID 16 (R): H 8.567 8.567 8.478 0.089 RESID 17 (V): N 118.523 118.523 120.381 -1.858 RESID 17 (V): HA 3.865 3.865 3.898 -0.033 RESID 17 (V): C 174.213 174.213 178.339 -4.126 RESID 17 (V): CA 65.550 65.550 66.333 -0.783 RESID 17 (V): CB 32.171 32.171 31.516 0.655 RESID 17 (V): H 8.430 8.430 8.850 -0.420 RESID 18 (E): N 120.170 120.170 120.790 -0.620 RESID 18 (E): HA 4.212 4.212 3.944 0.268 RESID 18 (E): C 175.758 175.758 178.892 -3.134 RESID 18 (E): CA 58.488 58.488 60.097 -1.609 RESID 18 (E): CB 29.360 29.360 29.365 -0.005 RESID 18 (E): H 7.423 7.423 8.101 -0.678 RESID 19 (D): N 121.273 121.273 120.447 0.826 RESID 19 (D): HA 4.384 4.384 4.404 -0.020 RESID 19 (D): C 177.016 177.016 178.808 -1.792 RESID 19 (D): CA 56.900 56.900 57.573 -0.673 RESID 19 (D): CB 41.884 41.884 40.480 1.404 RESID 19 (D): H 7.955 7.955 8.411 -0.456 RESID 20 (V): N 119.523 119.523 119.876 -0.353 RESID 20 (V): HA 3.232 3.232 3.373 -0.141 RESID 20 (V): C 173.876 173.876 177.700 -3.824 RESID 20 (V): CA 66.128 66.128 66.743 -0.615 RESID 20 (V): CB 31.099 31.099 31.390 -0.291 RESID 20 (V): H 7.818 7.818 8.401 -0.583 RESID 21 (R): N 120.310 120.310 119.959 0.351 RESID 21 (R): HA 3.803 3.803 3.978 -0.175 RESID 21 (R): CA 59.934 59.934 59.804 0.130 RESID 21 (R): CB 30.076 30.076 30.090 -0.014 RESID 21 (R): H 8.037 8.037 8.159 -0.122 RESID 22 (L): N 118.660 118.660 120.681 -2.021 RESID 22 (L): HA 4.094 4.094 4.002 0.092 RESID 22 (L): C 177.626 177.626 179.199 -1.573 RESID 22 (L): CA 57.738 57.738 58.081 -0.343 RESID 22 (L): CB 42.222 42.222 41.901 0.321 RESID 22 (L): H 8.050 8.050 8.400 -0.350 RESID 23 (I): N 122.825 122.825 119.347 3.478 RESID 23 (I): HA 4.122 4.122 3.716 0.406 RESID 23 (I): C 176.226 176.226 177.672 -1.446 RESID 23 (I): CA 61.243 61.243 64.216 -2.973 RESID 23 (I): CB 38.268 38.268 37.481 0.787 RESID 23 (I): H 8.390 8.390 8.346 0.044 RESID 24 (R): N 122.365 122.365 120.618 1.747 RESID 24 (R): HA 4.017 4.017 3.990 0.027 RESID 24 (R): CA 57.684 57.684 58.376 -0.692 RESID 24 (R): CB 28.817 28.817 29.668 -0.851 RESID 24 (R): H 8.540 8.540 8.509 0.031 RESID 25 (E): N 118.383 118.383 117.992 0.391 RESID 25 (E): HA 4.044 4.044 4.126 -0.082 RESID 25 (E): CA 58.680 58.680 58.216 0.464 RESID 25 (E): CB 29.850 29.850 29.563 0.287 RESID 25 (E): H 7.287 7.287 7.653 -0.366 RESID 26 (Q): N 117.165 117.165 117.513 -0.348 RESID 26 (Q): HA 3.948 3.948 3.959 -0.011 RESID 26 (Q): C 176.221 176.221 176.985 -0.764 RESID 26 (Q): CA 57.638 57.638 57.958 -0.320 RESID 26 (Q): CB 30.320 30.320 29.511 0.809 RESID 26 (Q): H 7.423 7.423 7.976 -0.553 RESID 27 (H): N 117.140 117.140 115.278 1.862 RESID 27 (H): HA 4.866 4.866 4.977 -0.111 RESID 27 (H): CA 53.305 53.305 52.394 0.911 RESID 27 (H): CB 30.917 30.917 29.216 1.701 RESID 27 (H): H 8.254 8.254 8.224 0.030 RESID 28 (P): HA 4.609 4.609 4.314 0.295 RESID 28 (P): CA 64.881 64.881 64.704 0.177 RESID 28 (P): CB 32.554 32.554 32.011 0.543 RESID 29 (T): N 107.339 107.339 105.424 1.915 RESID 29 (T): HA 4.644 4.644 4.147 0.497 RESID 29 (T): C 172.933 172.933 173.927 -0.994 RESID 29 (T): CA 60.600 60.600 62.619 -2.019 RESID 29 (T): CB 68.520 68.520 69.050 -0.530 RESID 29 (T): H 7.764 7.764 8.260 -0.496 RESID 30 (K): N 118.273 118.273 120.681 -2.408 RESID 30 (K): HA 4.926 4.926 4.889 0.037 RESID 30 (K): C 175.010 175.010 175.652 -0.642 RESID 30 (K): CA 53.740 53.740 54.752 -1.012 RESID 30 (K): CB 36.445 36.445 35.149 1.296 RESID 30 (K): H 7.478 7.478 7.619 -0.141 RESID 31 (I): N 123.498 123.498 123.070 0.428 RESID 31 (I): HA 4.139 4.139 4.190 -0.051 RESID 31 (I): CA 54.669 54.669 56.258 -1.589 RESID 31 (I): CB 38.427 38.427 37.313 1.114 RESID 31 (I): H 9.235 9.235 8.799 0.436 RESID 32 (P): HA 5.212 5.212 4.721 0.491 RESID 32 (P): C 174.832 174.832 175.805 -0.973 RESID 32 (P): CA 61.678 61.678 62.023 -0.345 RESID 32 (P): CB 30.993 30.993 31.704 -0.711 RESID 33 (V): N 124.964 124.964 125.150 -0.186 RESID 33 (V): HA 5.234 5.234 4.982 0.252 RESID 33 (V): CA 59.611 59.611 61.153 -1.542 RESID 33 (V): CB 35.711 35.711 35.910 -0.199 RESID 33 (V): H 9.289 9.289 9.271 0.018 RESID 34 (I): N 127.908 127.908 125.135 2.773 RESID 34 (I): HA 4.742 4.742 4.215 0.527 RESID 34 (I): CA 56.330 56.330 58.499 -2.169 RESID 34 (I): CB 36.629 36.629 38.983 -2.354 RESID 34 (I): H 8.594 8.594 8.786 -0.192 RESID 35 (I): N 125.405 125.405 126.274 -0.869 RESID 35 (I): HA 4.879 4.879 5.001 -0.122 RESID 35 (I): C 176.126 176.126 173.889 2.237 RESID 35 (I): CA 60.923 60.923 59.349 1.574 RESID 35 (I): CB 38.968 38.968 41.606 -2.638 RESID 35 (I): H 8.545 8.545 8.638 -0.093 RESID 36 (E): N 124.153 124.153 127.082 -2.929 RESID 36 (E): HA 4.789 4.789 4.992 -0.203 RESID 36 (E): C 173.645 173.645 175.365 -1.720 RESID 36 (E): CA 54.282 54.282 54.055 0.227 RESID 36 (E): CB 35.401 35.401 34.701 0.700 RESID 36 (E): H 8.363 8.363 8.334 0.029 RESID 37 (R): N 123.957 123.957 125.260 -1.303 RESID 37 (R): HA 2.804 2.804 3.706 -0.902 RESID 37 (R): C 176.456 176.456 176.332 0.124 RESID 37 (R): CA 56.120 56.120 56.623 -0.503 RESID 37 (R): CB 31.500 31.500 30.630 0.870 RESID 37 (R): H 8.853 8.853 8.882 -0.029 RESID 38 (Y): N 129.636 129.636 128.409 1.227 RESID 38 (Y): HA 4.311 4.311 4.231 0.080 RESID 38 (Y): CA 57.907 57.907 59.175 -1.268 RESID 38 (Y): CB 39.567 39.567 39.786 -0.219 RESID 38 (Y): H 8.663 8.663 8.399 0.264 RESID 39 (K): N 130.772 130.772 126.554 4.218 RESID 39 (K): HA 3.848 3.848 3.927 -0.079 RESID 39 (K): CA 58.986 58.986 57.946 1.040 RESID 39 (K): CB 31.777 31.777 32.283 -0.506 RESID 39 (K): H 8.389 8.389 8.532 -0.143 RESID 40 (G): N 106.013 106.013 102.896 3.117 RESID 40 (G): C 173.407 173.407 173.938 -0.531 RESID 40 (G): CA 44.796 44.796 44.690 0.106 RESID 40 (G): H 5.643 5.643 6.318 -0.675 RESID 41 (E): N 123.519 123.519 120.398 3.121 RESID 41 (E): HA 4.265 4.265 4.437 -0.172 RESID 41 (E): C 176.231 176.231 175.320 0.911 RESID 41 (E): CA 56.365 56.365 55.974 0.391 RESID 41 (E): CB 31.077 31.077 31.697 -0.620 RESID 41 (E): H 7.464 7.464 7.238 0.226 RESID 42 (K): N 124.405 124.405 124.551 -0.146 RESID 42 (K): HA 4.669 4.669 4.496 0.173 RESID 42 (K): C 177.170 177.170 176.920 0.250 RESID 42 (K): CA 55.750 55.750 55.646 0.104 RESID 42 (K): CB 34.929 34.929 32.215 2.715 RESID 42 (K): H 8.895 8.895 8.462 0.433 RESID 43 (Q): N 119.903 119.903 119.029 0.874 RESID 43 (Q): HA 4.541 4.541 4.219 0.322 RESID 43 (Q): C 177.260 177.260 176.522 0.738 RESID 43 (Q): CA 57.566 57.566 57.087 0.479 RESID 43 (Q): CB 30.620 30.620 28.947 1.673 RESID 43 (Q): H 8.459 8.459 7.666 0.793 RESID 44 (L): N 121.272 121.272 122.717 -1.445 RESID 44 (L): HA 4.726 4.726 4.666 0.060 RESID 44 (L): CA 53.165 53.165 53.338 -0.173 RESID 44 (L): CB 43.444 43.444 41.524 1.920 RESID 44 (L): H 9.002 9.002 8.370 0.632 RESID 45 (P): HA 4.722 4.722 4.620 0.102 RESID 45 (P): CA 62.169 62.169 63.149 -0.980 RESID 45 (P): CB 32.722 32.722 32.702 0.020 RESID 46 (V): N 118.403 118.403 122.015 -3.612 RESID 46 (V): HA 4.009 4.009 4.359 -0.350 RESID 46 (V): C 173.416 173.416 176.040 -2.624 RESID 46 (V): CA 62.413 62.413 61.474 0.939 RESID 46 (V): CB 33.087 33.087 33.612 -0.525 RESID 46 (V): H 8.349 8.349 8.811 -0.462 RESID 47 (L): N 128.653 128.653 120.318 8.335 RESID 47 (L): HA 4.452 4.452 3.969 0.483 RESID 47 (L): CA 54.758 54.758 55.657 -0.899 RESID 47 (L): CB 44.076 44.076 39.187 4.889 RESID 47 (L): H 8.064 8.064 8.293 -0.229 RESID 48 (D): N 121.042 121.042 112.909 8.133 RESID 48 (D): HA 4.347 4.347 4.312 0.035 RESID 48 (D): CA 55.600 55.600 55.631 -0.031 RESID 48 (D): CB 40.407 40.407 39.259 1.148 RESID 48 (D): H 8.649 8.649 8.821 -0.172 RESID 49 (K): N 118.877 118.877 119.022 -0.145 RESID 49 (K): HA 4.541 4.541 4.439 0.102 RESID 49 (K): C 179.744 179.744 175.592 4.152 RESID 49 (K): CA 54.099 54.099 55.475 -1.376 RESID 49 (K): CB 35.378 35.378 34.339 1.040 RESID 49 (K): H 7.287 7.287 7.582 -0.295 RESID 50 (T): N 114.691 114.691 112.843 1.848 RESID 50 (T): HA 4.628 4.628 4.655 -0.027 RESID 50 (T): CA 63.920 63.920 61.970 1.950 RESID 50 (T): CB 71.365 71.365 71.096 0.269 RESID 50 (T): H 8.064 8.064 8.267 -0.203 RESID 51 (K): N 120.273 120.273 121.272 -0.999 RESID 51 (K): HA 4.570 4.570 4.754 -0.184 RESID 51 (K): CA 54.997 54.997 55.116 -0.119 RESID 51 (K): CB 32.700 32.700 36.393 -3.693 RESID 51 (K): H 7.192 7.192 7.194 -0.002 RESID 52 (F): N 121.816 121.816 120.606 1.210 RESID 52 (F): HA 5.503 5.503 4.689 0.814 RESID 52 (F): CA 56.104 56.104 57.011 -0.907 RESID 52 (F): CB 43.188 43.188 43.481 -0.293 RESID 52 (F): H 9.466 9.466 9.134 0.332 RESID 53 (L): N 120.846 120.846 122.821 -1.975 RESID 53 (L): HA 5.135 5.135 5.444 -0.309 RESID 53 (L): C 175.042 175.042 176.119 -1.077 RESID 53 (L): CA 52.916 52.916 53.713 -0.797 RESID 53 (L): CB 45.242 45.242 44.455 0.787 RESID 53 (L): H 8.608 8.608 8.584 0.024 RESID 54 (V): N 123.773 123.773 124.147 -0.374 RESID 54 (V): HA 4.755 4.755 4.509 0.246 RESID 54 (V): CA 58.622 58.622 58.800 -0.178 RESID 54 (V): CB 35.150 35.150 34.941 0.210 RESID 54 (V): H 8.801 8.801 8.693 0.108 RESID 55 (P): HA 4.435 4.435 4.788 -0.353 RESID 55 (P): C 176.427 176.427 177.963 -1.536 RESID 55 (P): CA 64.298 64.298 62.163 2.135 RESID 55 (P): CB 32.822 32.822 32.319 0.503 RESID 56 (D): N 121.214 121.214 122.866 -1.652 RESID 56 (D): HA 3.880 3.880 4.151 -0.271 RESID 56 (D): CA 56.742 56.742 57.230 -0.488 RESID 56 (D): CB 40.481 40.481 40.005 0.476 RESID 56 (D): H 8.336 8.336 8.476 -0.140 RESID 57 (H): N 114.277 114.277 115.760 -1.483 RESID 57 (H): HA 4.772 4.772 4.390 0.382 RESID 57 (H): C 174.806 174.806 175.537 -0.731 RESID 57 (H): CA 55.688 55.688 56.621 -0.933 RESID 57 (H): CB 30.450 30.450 29.386 1.064 RESID 57 (H): H 7.464 7.464 8.046 -0.582 RESID 58 (V): N 123.531 123.531 122.749 0.782 RESID 58 (V): HA 3.909 3.909 3.864 0.045 RESID 58 (V): C 177.148 177.148 175.243 1.905 RESID 58 (V): CA 62.900 62.900 62.849 0.051 RESID 58 (V): CB 32.320 32.320 31.798 0.522 RESID 58 (V): H 7.261 7.261 7.503 -0.242 RESID 59 (N): N 124.147 124.147 125.762 -1.615 RESID 59 (N): HA 5.174 5.174 4.710 0.464 RESID 59 (N): C 175.176 175.176 176.303 -1.127 RESID 59 (N): CA 51.374 51.374 54.627 -3.253 RESID 59 (N): CB 40.038 40.038 39.047 0.991 RESID 59 (N): H 8.819 8.819 8.694 0.125 RESID 60 (M): N 117.583 117.583 123.382 -5.799 RESID 60 (M): HA 4.425 4.425 4.175 0.250 RESID 60 (M): CA 57.271 57.271 58.264 -0.993 RESID 60 (M): CB 30.063 30.063 32.553 -2.490 RESID 60 (M): H 8.023 8.023 8.889 -0.866 RESID 61 (S): N 115.027 115.027 114.327 0.700 RESID 61 (S): HA 4.138 4.138 4.121 0.017 RESID 61 (S): C 178.809 178.809 176.288 2.521 RESID 61 (S): CA 61.553 61.553 61.744 -0.191 RESID 61 (S): CB 62.581 62.581 62.512 0.069 RESID 61 (S): H 8.350 8.350 7.916 0.434 RESID 62 (E): N 123.657 123.657 123.345 0.312 RESID 62 (E): HA 3.979 3.979 4.125 -0.146 RESID 62 (E): C 176.456 176.456 178.233 -1.777 RESID 62 (E): CA 58.726 58.726 58.398 0.329 RESID 62 (E): CB 29.700 29.700 29.269 0.431 RESID 62 (E): H 7.994 7.994 7.731 0.263 RESID 63 (L): N 121.225 121.225 121.519 -0.294 RESID 63 (L): HA 3.949 3.949 3.920 0.029 RESID 63 (L): C 178.113 178.113 178.529 -0.416 RESID 63 (L): CA 57.860 57.860 58.179 -0.319 RESID 63 (L): CB 41.526 41.526 41.745 -0.219 RESID 63 (L): H 8.223 8.223 8.249 -0.026 RESID 64 (I): N 119.273 119.273 118.837 0.436 RESID 64 (I): HA 3.375 3.375 3.539 -0.164 RESID 64 (I): CA 66.723 66.723 65.855 0.868 RESID 64 (I): CB 38.161 38.161 37.578 0.583 RESID 64 (I): H 8.301 8.301 8.127 0.174 RESID 65 (K): N 119.143 119.143 120.448 -1.305 RESID 65 (K): HA 3.703 3.703 3.937 -0.234 RESID 65 (K): C 173.869 173.869 178.990 -5.121 RESID 65 (K): CA 60.451 60.451 59.772 0.679 RESID 65 (K): CB 32.300 32.300 32.438 -0.138 RESID 65 (K): H 7.300 7.300 7.920 -0.620 RESID 66 (I): N 120.527 120.527 120.862 -0.335 RESID 66 (I): HA 3.541 3.541 3.711 -0.170 RESID 66 (I): C 176.459 176.459 177.625 -1.166 RESID 66 (I): CA 65.290 65.290 64.148 1.142 RESID 66 (I): CB 38.254 38.254 37.470 0.784 RESID 66 (I): H 8.048 8.048 7.896 0.151 RESID 67 (I): N 121.527 121.527 121.688 -0.161 RESID 67 (I): HA 3.336 3.336 3.556 -0.220 RESID 67 (I): C 178.102 178.102 177.686 0.416 RESID 67 (I): CA 63.952 63.952 65.404 -1.452 RESID 67 (I): CB 35.891 35.891 37.330 -1.438 RESID 67 (I): H 8.308 8.308 7.864 0.444 RESID 68 (R): N 119.384 119.384 119.497 -0.113 RESID 68 (R): HA 2.970 2.970 3.382 -0.412 RESID 68 (R): C 172.723 172.723 178.049 -5.326 RESID 68 (R): CA 60.704 60.704 58.382 2.322 RESID 68 (R): CB 30.320 30.320 29.633 0.687 RESID 68 (R): H 8.336 8.336 8.348 -0.012 RESID 69 (R): N 117.648 117.648 117.420 0.228 RESID 69 (R): HA 4.138 4.138 4.164 -0.026 RESID 69 (R): C 172.480 172.480 178.505 -6.025 RESID 69 (R): CA 58.645 58.645 57.180 1.465 RESID 69 (R): CB 29.779 29.779 29.715 0.064 RESID 69 (R): H 7.432 7.432 7.931 -0.499 RESID 70 (R): N 124.006 124.006 118.164 5.842 RESID 70 (R): HA 4.074 4.074 4.124 -0.050 RESID 70 (R): C 178.799 178.799 177.497 1.302 RESID 70 (R): CA 58.385 58.385 57.037 1.348 RESID 70 (R): CB 30.043 30.043 30.497 -0.454 RESID 70 (R): H 8.212 8.212 8.052 0.160 RESID 71 (L): N 117.764 117.764 119.889 -2.125 RESID 71 (L): HA 4.085 4.085 4.274 -0.189 RESID 71 (L): CA 55.063 55.063 54.769 0.294 RESID 71 (L): CB 43.100 43.100 42.127 0.973 RESID 71 (L): H 7.750 7.750 7.955 -0.205 RESID 72 (Q): N 115.522 115.522 121.921 -6.399 RESID 72 (Q): HA 3.839 3.839 4.221 -0.382 RESID 72 (Q): C 175.744 175.744 174.874 0.870 RESID 72 (Q): CA 56.409 56.409 56.017 0.392 RESID 72 (Q): CB 25.959 25.959 27.043 -1.084 RESID 72 (Q): H 7.751 7.751 8.712 -0.961 RESID 73 (L): N 115.900 115.900 123.496 -7.596 RESID 73 (L): HA 4.254 4.254 4.503 -0.249 RESID 73 (L): C 178.568 178.568 175.884 2.684 RESID 73 (L): CA 54.468 54.468 53.358 1.110 RESID 73 (L): CB 42.050 42.050 42.243 -0.193 RESID 73 (L): H 7.573 7.573 7.857 -0.284 RESID 74 (N): N 122.154 122.154 123.280 -1.126 RESID 74 (N): HA 4.684 4.684 4.574 0.110 RESID 74 (N): C 174.122 174.122 176.511 -2.389 RESID 74 (N): CA 52.724 52.724 53.210 -0.486 RESID 74 (N): CB 39.579 39.579 39.330 0.249 RESID 74 (N): H 8.949 8.949 8.742 0.207 RESID 75 (A): N 124.274 124.274 123.113 1.161 RESID 75 (A): HA 3.972 3.972 3.993 -0.021 RESID 75 (A): C 178.113 178.113 179.237 -1.124 RESID 75 (A): CA 54.900 54.900 55.023 -0.123 RESID 75 (A): CB 18.708 18.708 18.698 0.010 RESID 75 (A): H 8.690 8.690 8.589 0.101 RESID 76 (N): N 112.911 112.911 114.511 -1.600 RESID 76 (N): HA 4.589 4.589 4.586 0.003 RESID 76 (N): C 175.515 175.515 175.566 -0.051 RESID 76 (N): CA 53.276 53.276 54.229 -0.953 RESID 76 (N): CB 38.343 38.343 38.710 -0.367 RESID 76 (N): H 8.340 8.340 8.186 0.154 RESID 77 (Q): N 121.144 121.144 119.463 1.681 RESID 77 (Q): HA 4.287 4.287 4.442 -0.155 RESID 77 (Q): C 175.053 175.053 175.367 -0.314 RESID 77 (Q): CA 55.856 55.856 54.132 1.724 RESID 77 (Q): CB 30.320 30.320 29.059 1.261 RESID 77 (Q): H 7.546 7.546 7.794 -0.248 RESID 78 (A): N 131.146 131.146 126.320 4.826 RESID 78 (A): HA 4.179 4.179 4.310 -0.131 RESID 78 (A): C 176.453 176.453 176.327 0.126 RESID 78 (A): CA 52.852 52.852 52.380 0.472 RESID 78 (A): CB 20.074 20.074 19.580 0.494 RESID 78 (A): H 8.730 8.730 8.564 0.166 RESID 79 (F): N 119.860 119.860 124.237 -4.377 RESID 79 (F): HA 4.453 4.453 5.269 -0.816 RESID 79 (F): C 171.834 171.834 172.808 -0.974 RESID 79 (F): CA 59.115 59.115 57.393 1.722 RESID 79 (F): CB 42.246 42.246 42.818 -0.572 RESID 79 (F): H 7.601 7.601 8.039 -0.438 RESID 80 (F): N 126.800 126.800 123.337 3.463 RESID 80 (F): HA 4.396 4.396 4.561 -0.165 RESID 80 (F): C 173.169 173.169 173.025 0.144 RESID 80 (F): CA 56.859 56.859 56.413 0.447 RESID 80 (F): CB 41.946 41.946 43.261 -1.315 RESID 80 (F): H 8.504 8.504 8.638 -0.134 RESID 81 (L): N 122.590 122.590 125.195 -2.605 RESID 81 (L): HA 4.902 4.902 4.569 0.333 RESID 81 (L): CA 53.108 53.108 54.260 -1.152 RESID 81 (L): CB 45.781 45.781 43.021 2.760 RESID 81 (L): H 8.159 8.159 8.628 -0.469 RESID 82 (L): N 126.414 126.414 128.108 -1.694 RESID 82 (L): HA 4.807 4.807 4.733 0.074 RESID 82 (L): C 174.204 174.204 176.150 -1.946 RESID 82 (L): CA 54.200 54.200 53.480 0.720 RESID 82 (L): CB 43.650 43.650 41.723 1.927 RESID 82 (L): H 9.347 9.347 9.224 0.123 RESID 83 (V): N 123.910 123.910 125.519 -1.609 RESID 83 (V): HA 4.466 4.466 4.117 0.349 RESID 83 (V): C 175.891 175.891 176.951 -1.060 RESID 83 (V): CA 61.339 61.339 63.257 -1.918 RESID 83 (V): CB 34.013 34.013 31.617 2.396 RESID 83 (V): H 8.676 8.676 8.392 0.284 RESID 84 (N): N 127.149 127.149 127.200 -0.051 RESID 84 (N): HA 4.384 4.384 4.448 -0.064 RESID 84 (N): CA 54.494 54.494 54.091 0.403 RESID 84 (N): CB 37.933 37.933 37.761 0.172 RESID 84 (N): H 9.630 9.630 9.303 0.327 RESID 85 (G): N 101.905 101.905 103.033 -1.128 RESID 85 (G): C 175.112 175.112 173.574 1.538 RESID 85 (G): CA 45.624 45.624 45.812 -0.188 RESID 85 (G): H 8.670 8.670 8.177 0.493 RESID 86 (H): N 117.905 117.905 118.179 -0.274 RESID 86 (H): HA 5.039 5.039 4.974 0.065 RESID 86 (H): CA 53.890 53.890 54.341 -0.451 RESID 86 (H): CB 30.888 30.888 32.855 -1.967 RESID 86 (H): H 7.927 7.927 7.923 0.004 RESID 87 (S): N 118.646 118.646 117.593 1.053 RESID 87 (S): HA 4.397 4.397 4.583 -0.186 RESID 87 (S): C 175.275 175.275 175.154 0.121 RESID 87 (S): CA 58.414 58.414 59.072 -0.658 RESID 87 (S): CB 63.772 63.772 63.596 0.175 RESID 87 (S): H 8.927 8.927 9.321 -0.394 RESID 88 (M): N 126.013 126.013 127.411 -1.398 RESID 88 (M): HA 4.851 4.851 4.804 0.047 RESID 88 (M): C 178.796 178.796 176.860 1.936 RESID 88 (M): CA 54.727 54.727 55.161 -0.434 RESID 88 (M): CB 33.309 33.309 33.659 -0.350 RESID 88 (M): H 9.088 9.088 8.709 0.379 RESID 89 (V): N 121.153 121.153 120.159 0.994 RESID 89 (V): HA 4.057 4.057 3.857 0.200 RESID 89 (V): C 176.695 176.695 176.154 0.541 RESID 89 (V): CA 63.592 63.592 65.280 -1.688 RESID 89 (V): CB 32.422 32.422 31.075 1.347 RESID 89 (V): H 8.144 8.144 7.560 0.584 RESID 90 (S): N 116.778 116.778 113.528 3.250 RESID 90 (S): HA 4.561 4.561 4.474 0.087 RESID 90 (S): C 173.898 173.898 175.182 -1.284 RESID 90 (S): CA 57.895 57.895 58.116 -0.221 RESID 90 (S): CB 63.133 63.133 63.523 -0.390 RESID 90 (S): H 8.322 8.322 7.858 0.464 RESID 91 (V): N 120.735 120.735 123.318 -2.583 RESID 91 (V): HA 4.286 4.286 4.126 0.160 RESID 91 (V): CA 62.846 62.846 61.955 0.891 RESID 91 (V): CB 32.069 32.069 32.843 -0.774 RESID 91 (V): H 8.036 8.036 7.610 0.426 RESID 92 (S): N 118.146 118.146 123.019 -4.873 RESID 92 (S): HA 4.549 4.549 4.433 0.116 RESID 92 (S): CA 57.813 57.813 58.231 -0.418 RESID 92 (S): CB 63.488 63.488 63.176 0.312 RESID 92 (S): H 8.470 8.470 8.880 -0.410 RESID 93 (T): N 119.747 119.747 118.073 1.674 RESID 93 (T): HA 4.467 4.467 4.341 0.126 RESID 93 (T): CA 61.005 61.005 60.991 0.014 RESID 93 (T): CB 70.592 70.592 69.467 1.125 RESID 93 (T): H 7.382 7.382 7.659 -0.277 RESID 94 (P): HA 4.424 4.424 4.463 -0.039 RESID 94 (P): CA 63.060 63.060 63.409 -0.349 RESID 94 (P): CB 32.798 32.798 32.335 0.463 RESID 95 (I): N 124.894 124.894 123.359 1.535 RESID 95 (I): HA 3.984 3.984 3.859 0.125 RESID 95 (I): CA 63.963 63.963 62.328 1.635 RESID 95 (I): CB 38.200 38.200 38.149 0.051 RESID 95 (I): H 9.358 9.358 8.665 0.693 RESID 96 (S): N 117.523 117.523 115.752 1.771 RESID 96 (S): HA 4.004 4.004 4.140 -0.136 RESID 96 (S): CA 61.700 61.700 61.787 -0.087 RESID 96 (S): CB 61.400 61.400 62.833 -1.433 RESID 96 (S): H 8.202 8.202 8.086 0.116 RESID 97 (E): N 123.657 123.657 122.932 0.725 RESID 97 (E): HA 4.282 4.282 4.196 0.086 RESID 97 (E): CA 58.700 58.700 58.803 -0.103 RESID 97 (E): CB 29.800 29.800 29.269 0.531 RESID 97 (E): H 7.301 7.301 7.644 -0.343 RESID 98 (V): N 121.907 121.907 120.206 1.701 RESID 98 (V): HA 3.797 3.797 3.690 0.107 RESID 98 (V): CA 65.949 65.949 67.189 -1.240 RESID 98 (V): CB 32.186 32.186 31.492 0.694 RESID 98 (V): H 7.410 7.410 7.762 -0.352 RESID 99 (Y): N 119.526 119.526 121.900 -2.374 RESID 99 (Y): HA 4.016 4.016 3.962 0.054 RESID 99 (Y): C 175.741 175.741 177.163 -1.422 RESID 99 (Y): CA 62.229 62.229 62.152 0.077 RESID 99 (Y): CB 38.967 38.967 38.435 0.532 RESID 99 (Y): H 9.071 9.071 8.480 0.591 RESID 100 (E): N 114.405 114.405 117.913 -3.508 RESID 100 (E): HA 3.850 3.850 3.655 0.195 RESID 100 (E): C 178.094 178.094 179.025 -0.931 RESID 100 (E): CA 58.920 58.920 58.817 0.103 RESID 100 (E): CB 29.481 29.481 28.940 0.541 RESID 100 (E): H 7.342 7.342 8.204 -0.862 RESID 101 (S): N 109.656 109.656 114.998 -5.342 RESID 101 (S): HA 4.529 4.529 4.351 0.178 RESID 101 (S): C 176.681 176.681 175.778 0.903 RESID 101 (S): CA 60.313 60.313 61.180 -0.867 RESID 101 (S): CB 64.703 64.703 63.721 0.983 RESID 101 (S): H 7.410 7.410 7.841 -0.431 RESID 102 (E): N 117.283 117.283 117.767 -0.484 RESID 102 (E): HA 4.721 4.721 4.695 0.026 RESID 102 (E): CA 55.592 55.592 55.637 -0.045 RESID 102 (E): CB 30.564 30.564 30.425 0.139 RESID 102 (E): H 8.500 8.500 8.254 0.246 RESID 103 (K): N 118.772 118.772 120.253 -1.481 RESID 103 (K): HA 4.179 4.179 4.520 -0.341 RESID 103 (K): C 175.032 175.032 176.589 -1.557 RESID 103 (K): CA 57.154 57.154 56.384 0.770 RESID 103 (K): CB 32.238 32.238 32.562 -0.324 RESID 103 (K): H 7.777 7.777 7.686 0.091 RESID 104 (D): N 124.024 124.024 124.391 -0.367 RESID 104 (D): HA 5.032 5.032 4.872 0.160 RESID 104 (D): C 177.548 177.548 177.843 -0.295 RESID 104 (D): CA 53.882 53.882 52.358 1.524 RESID 104 (D): CB 43.420 43.420 43.651 -0.231 RESID 104 (D): H 9.030 9.030 8.972 0.058 RESID 105 (E): N 125.669 125.669 118.480 7.189 RESID 105 (E): HA 4.179 4.179 4.157 0.022 RESID 105 (E): CA 59.526 59.526 58.878 0.648 RESID 105 (E): CB 30.036 30.036 29.532 0.504 RESID 105 (E): H 8.894 8.894 8.909 -0.015 RESID 106 (D): N 119.257 119.257 114.658 4.599 RESID 106 (D): HA 4.180 4.180 4.722 -0.542 RESID 106 (D): C 176.018 176.018 177.061 -1.043 RESID 106 (D): CA 54.750 54.750 53.751 0.999 RESID 106 (D): CB 40.250 40.250 40.714 -0.464 RESID 106 (D): H 9.838 9.838 8.333 1.505 RESID 107 (G): N 106.307 106.307 108.047 -1.740 RESID 107 (G): CA 45.125 45.125 45.226 -0.101 RESID 107 (G): H 7.945 7.945 8.103 -0.158 RESID 108 (F): N 124.389 124.389 120.826 3.563 RESID 108 (F): HA 4.670 4.670 4.445 0.225 RESID 108 (F): C 179.501 179.501 175.548 3.953 RESID 108 (F): CA 60.288 60.288 59.516 0.772 RESID 108 (F): CB 40.506 40.506 40.074 0.432 RESID 108 (F): H 9.739 9.739 8.610 1.129 RESID 109 (L): N 120.814 120.814 123.977 -3.163 RESID 109 (L): HA 5.038 5.038 4.844 0.194 RESID 109 (L): CA 53.479 53.479 54.081 -0.602 RESID 109 (L): CB 45.197 45.197 43.337 1.860 RESID 109 (L): H 7.968 7.968 8.853 -0.885 RESID 110 (Y): N 127.403 127.403 126.416 0.987 RESID 110 (Y): HA 4.907 4.907 4.600 0.307 RESID 110 (Y): CA 59.259 59.259 58.761 0.498 RESID 110 (Y): CB 39.469 39.469 39.608 -0.139 RESID 110 (Y): H 9.349 9.349 8.198 1.151 RESID 111 (M): N 120.344 120.344 121.307 -0.963 RESID 111 (M): HA 5.543 5.543 5.314 0.229 RESID 111 (M): CA 54.341 54.341 54.416 -0.075 RESID 111 (M): CB 36.894 36.894 37.281 -0.387 RESID 111 (M): H 9.575 9.575 8.592 0.983 RESID 112 (V): N 121.026 121.026 115.870 5.156 RESID 112 (V): HA 5.938 5.938 5.536 0.402 RESID 112 (V): C 176.696 176.696 173.649 3.047 RESID 112 (V): CA 59.068 59.068 59.121 -0.053 RESID 112 (V): CB 36.180 36.180 35.998 0.182 RESID 112 (V): H 8.730 8.730 8.976 -0.246 RESID 113 (Y): N 119.995 119.995 118.722 1.273 RESID 113 (Y): HA 6.143 6.143 5.698 0.445 RESID 113 (Y): C 173.533 173.533 173.151 0.382 RESID 113 (Y): CA 54.165 54.165 55.183 -1.018 RESID 113 (Y): CB 43.667 43.667 42.162 1.505 RESID 113 (Y): H 8.172 8.172 8.916 -0.744 RESID 114 (A): N 120.454 120.454 122.707 -2.253 RESID 114 (A): HA 4.750 4.750 4.791 -0.041 RESID 114 (A): C 176.007 176.007 175.751 0.256 RESID 114 (A): CA 51.356 51.356 51.133 0.223 RESID 114 (A): CB 24.623 24.623 21.613 3.010 RESID 114 (A): H 8.499 8.499 8.704 -0.205 RESID 115 (S): N 115.279 115.279 116.004 -0.725 RESID 115 (S): HA 4.505 4.505 4.656 -0.151 RESID 115 (S): C 172.860 172.860 174.910 -2.050 RESID 115 (S): CA 58.837 58.837 60.198 -1.361 RESID 115 (S): CB 63.798 63.798 63.543 0.255 RESID 115 (S): H 9.823 9.823 9.340 0.483 RESID 116 (Q): N 117.398 117.398 117.747 -0.349 RESID 116 (Q): HA 4.453 4.453 4.536 -0.083 RESID 116 (Q): C 173.181 173.181 174.272 -1.091 RESID 116 (Q): CA 54.024 54.024 54.504 -0.480 RESID 116 (Q): CB 32.179 32.179 30.445 1.734 RESID 116 (Q): H 7.165 7.165 7.517 -0.352 RESID 117 (E): N 118.885 118.885 120.050 -1.165 RESID 117 (E): HA 3.224 3.224 3.690 -0.466 RESID 117 (E): C 175.451 175.451 175.607 -0.156 RESID 117 (E): CA 56.917 56.917 57.609 -0.692 RESID 117 (E): CB 30.206 30.206 29.682 0.524 RESID 117 (E): H 7.873 7.873 8.460 -0.587 RESID 118 (T): N 110.883 110.883 109.222 1.661 RESID 118 (T): HA 4.074 4.074 4.215 -0.141 RESID 118 (T): C 173.234 173.234 174.548 -1.314 RESID 118 (T): CA 60.300 60.300 60.562 -0.263 RESID 118 (T): CB 70.118 70.118 69.626 0.492 RESID 118 (T): H 6.988 6.988 7.105 -0.117 RESID 119 (F): N 122.773 122.773 122.978 -0.205 RESID 119 (F): HA 4.397 4.397 4.730 -0.333 RESID 119 (F): C 175.045 175.045 176.704 -1.659 RESID 119 (F): CA 56.810 56.810 57.972 -1.162 RESID 119 (F): CB 39.349 39.349 38.698 0.651 RESID 119 (F): H 8.122 8.122 8.171 -0.049 N HA C CA CB H RESID 3 (S): 1.370 -0.179 -0.378 -0.682 0.805 0.465 RESID 4 (E): -2.556 0.446 0.764 -2.440 1.014 -0.921 RESID 5 (K): 2.552 0.174 0.939 -0.264 1.696 0.024 RESID 6 (T): 0.903 0.011 -0.109 -2.078 0.386 0.466 RESID 7 (F): 3.373 -0.395 ----- 3.302 1.063 0.713 RESID 8 (K): -5.163 0.407 ----- 2.841 2.623 1.249 RESID 9 (Q): -4.063 0.122 -3.757 -1.246 1.267 -0.278 RESID 10 (R): 1.076 -0.110 ----- 0.794 -0.408 0.213 RESID 11 (R): 2.138 -0.036 ----- -2.190 -0.092 -0.839 RESID 12 (T): 2.529 -0.243 -0.462 1.942 0.516 0.560 RESID 13 (F): 2.925 0.005 -1.195 -0.444 1.099 0.473 RESID 14 (E): -0.522 -0.362 ----- 0.729 0.213 0.039 RESID 15 (Q): 0.927 -0.192 -3.661 0.404 0.912 -0.188 RESID 16 (R): 2.386 -0.056 ----- 1.560 0.364 0.089 RESID 17 (V): -1.858 -0.033 -4.126 -0.783 0.655 -0.420 RESID 18 (E): -0.620 0.268 -3.134 -1.609 -0.005 -0.678 RESID 19 (D): 0.826 -0.020 -1.792 -0.673 1.404 -0.456 RESID 20 (V): -0.353 -0.141 -3.824 -0.615 -0.291 -0.583 RESID 21 (R): 0.351 -0.175 ----- 0.130 -0.014 -0.122 RESID 22 (L): -2.021 0.092 -1.573 -0.343 0.321 -0.350 RESID 23 (I): 3.478 0.406 -1.446 -2.973 0.787 0.044 RESID 24 (R): 1.747 0.027 ----- -0.692 -0.851 0.031 RESID 25 (E): 0.391 -0.082 ----- 0.464 0.287 -0.366 RESID 26 (Q): -0.348 -0.011 -0.764 -0.320 0.809 -0.553 RESID 27 (H): 1.862 -0.111 ----- 0.911 1.701 0.030 RESID 28 (P): ----- 0.295 ----- 0.177 0.543 ----- RESID 29 (T): 1.915 0.497 -0.994 -2.019 -0.530 -0.496 RESID 30 (K): -2.408 0.037 -0.642 -1.012 1.296 -0.141 RESID 31 (I): 0.428 -0.051 ----- -1.589 1.114 0.436 RESID 32 (P): ----- 0.491 -0.973 -0.345 -0.711 ----- RESID 33 (V): -0.186 0.252 ----- -1.542 -0.199 0.018 RESID 34 (I): 2.773 0.527 ----- -2.169 -2.354 -0.192 RESID 35 (I): -0.869 -0.122 2.237 1.574 -2.638 -0.093 RESID 36 (E): -2.929 -0.203 -1.720 0.227 0.700 0.029 RESID 37 (R): -1.303 -0.902 0.124 -0.503 0.870 -0.029 RESID 38 (Y): 1.227 0.080 ----- -1.268 -0.219 0.264 RESID 39 (K): 4.218 -0.079 ----- 1.040 -0.506 -0.143 RESID 40 (G): 3.117 ----- -0.531 0.106 ----- -0.675 RESID 41 (E): 3.121 -0.172 0.911 0.391 -0.620 0.226 RESID 42 (K): -0.146 0.173 0.250 0.104 2.715 0.433 RESID 43 (Q): 0.874 0.322 0.738 0.479 1.673 0.793 RESID 44 (L): -1.445 0.060 ----- -0.173 1.920 0.632 RESID 45 (P): ----- 0.102 ----- -0.980 0.020 ----- RESID 46 (V): -3.612 -0.350 -2.624 0.939 -0.525 -0.462 RESID 47 (L): 8.335 0.483 ----- -0.899 4.889 -0.229 RESID 48 (D): 8.133 0.035 ----- -0.031 1.148 -0.172 RESID 49 (K): -0.145 0.102 4.152 -1.376 1.040 -0.295 RESID 50 (T): 1.848 -0.027 ----- 1.950 0.269 -0.203 RESID 51 (K): -0.999 -0.184 ----- -0.119 -3.693 -0.002 RESID 52 (F): 1.210 0.814 ----- -0.907 -0.293 0.332 RESID 53 (L): -1.975 -0.309 -1.077 -0.797 0.787 0.024 RESID 54 (V): -0.374 0.246 ----- -0.178 0.210 0.108 RESID 55 (P): ----- -0.353 -1.536 2.135 0.503 ----- RESID 56 (D): -1.652 -0.271 ----- -0.488 0.476 -0.140 RESID 57 (H): -1.483 0.382 -0.731 -0.933 1.064 -0.582 RESID 58 (V): 0.782 0.045 1.905 0.051 0.522 -0.242 RESID 59 (N): -1.615 0.464 -1.127 -3.253 0.991 0.125 RESID 60 (M): -5.799 0.250 ----- -0.993 -2.490 -0.866 RESID 61 (S): 0.700 0.017 2.521 -0.191 0.069 0.434 RESID 62 (E): 0.312 -0.146 -1.777 0.329 0.431 0.263 RESID 63 (L): -0.294 0.029 -0.416 -0.319 -0.219 -0.026 RESID 64 (I): 0.436 -0.164 ----- 0.868 0.583 0.174 RESID 65 (K): -1.305 -0.234 -5.121 0.679 -0.138 -0.620 RESID 66 (I): -0.335 -0.170 -1.166 1.142 0.784 0.151 RESID 67 (I): -0.161 -0.220 0.416 -1.452 -1.438 0.444 RESID 68 (R): -0.113 -0.412 -5.326 2.322 0.687 -0.012 RESID 69 (R): 0.228 -0.026 -6.025 1.465 0.064 -0.499 RESID 70 (R): 5.842 -0.050 1.302 1.348 -0.454 0.160 RESID 71 (L): -2.125 -0.189 ----- 0.294 0.973 -0.205 RESID 72 (Q): -6.399 -0.382 0.870 0.392 -1.084 -0.961 RESID 73 (L): -7.596 -0.249 2.684 1.110 -0.193 -0.284 RESID 74 (N): -1.126 0.110 -2.389 -0.486 0.249 0.207 RESID 75 (A): 1.161 -0.021 -1.124 -0.123 0.010 0.101 RESID 76 (N): -1.600 0.003 -0.051 -0.953 -0.367 0.154 RESID 77 (Q): 1.681 -0.155 -0.314 1.724 1.261 -0.248 RESID 78 (A): 4.826 -0.131 0.126 0.472 0.494 0.166 RESID 79 (F): -4.377 -0.816 -0.974 1.722 -0.572 -0.438 RESID 80 (F): 3.463 -0.165 0.144 0.447 -1.315 -0.134 RESID 81 (L): -2.605 0.333 ----- -1.152 2.760 -0.469 RESID 82 (L): -1.694 0.074 -1.946 0.720 1.927 0.123 RESID 83 (V): -1.609 0.349 -1.060 -1.918 2.396 0.284 RESID 84 (N): -0.051 -0.064 ----- 0.403 0.172 0.327 RESID 85 (G): -1.128 ----- 1.538 -0.188 ----- 0.493 RESID 86 (H): -0.274 0.065 ----- -0.451 -1.967 0.004 RESID 87 (S): 1.053 -0.186 0.121 -0.658 0.175 -0.394 RESID 88 (M): -1.398 0.047 1.936 -0.434 -0.350 0.379 RESID 89 (V): 0.994 0.200 0.541 -1.688 1.347 0.584 RESID 90 (S): 3.250 0.087 -1.284 -0.221 -0.390 0.464 RESID 91 (V): -2.583 0.160 ----- 0.891 -0.774 0.426 RESID 92 (S): -4.873 0.116 ----- -0.418 0.312 -0.410 RESID 93 (T): 1.674 0.126 ----- 0.014 1.125 -0.277 RESID 94 (P): ----- -0.039 ----- -0.349 0.463 ----- RESID 95 (I): 1.535 0.125 ----- 1.635 0.051 0.693 RESID 96 (S): 1.771 -0.136 ----- -0.087 -1.433 0.116 RESID 97 (E): 0.725 0.086 ----- -0.103 0.531 -0.343 RESID 98 (V): 1.701 0.107 ----- -1.240 0.694 -0.352 RESID 99 (Y): -2.374 0.054 -1.422 0.077 0.532 0.591 RESID 100 (E): -3.508 0.195 -0.931 0.103 0.541 -0.862 RESID 101 (S): -5.342 0.178 0.903 -0.867 0.983 -0.431 RESID 102 (E): -0.484 0.026 ----- -0.045 0.139 0.246 RESID 103 (K): -1.481 -0.341 -1.557 0.770 -0.324 0.091 RESID 104 (D): -0.367 0.160 -0.295 1.524 -0.231 0.058 RESID 105 (E): 7.189 0.022 ----- 0.648 0.504 -0.015 RESID 106 (D): 4.599 -0.542 -1.043 0.999 -0.464 1.505 RESID 107 (G): -1.740 ----- ----- -0.101 ----- -0.158 RESID 108 (F): 3.563 0.225 3.953 0.772 0.432 1.129 RESID 109 (L): -3.163 0.194 ----- -0.602 1.860 -0.885 RESID 110 (Y): 0.987 0.307 ----- 0.498 -0.139 1.151 RESID 111 (M): -0.963 0.229 ----- -0.075 -0.387 0.983 RESID 112 (V): 5.156 0.402 3.047 -0.053 0.182 -0.246 RESID 113 (Y): 1.273 0.445 0.382 -1.018 1.505 -0.744 RESID 114 (A): -2.253 -0.041 0.256 0.223 3.010 -0.205 RESID 115 (S): -0.725 -0.151 -2.050 -1.361 0.255 0.483 RESID 116 (Q): -0.349 -0.083 -1.091 -0.480 1.734 -0.352 RESID 117 (E): -1.165 -0.466 -0.156 -0.692 0.524 -0.587 RESID 118 (T): 1.661 -0.141 -1.314 -0.263 0.492 -0.117 RESID 119 (F): -0.205 -0.333 -1.659 -1.162 0.651 -0.049 DATA CS_STAT_INFO N RMS: 2.765 ppm Count: 112 Average Difference: -0.111 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 121 Average Difference: -0.015 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 2.031 ppm Count: 73 Average Difference: 0.622 +/- 1.947 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 118 Average Difference: 0.101 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.204 ppm Count: 115 Average Difference: -0.373 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 112 Average Difference: 0.008 +/- 0.476 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 4.652 -0.228 RESID 2 (P): C 176.917 176.917 176.954 -0.037 RESID 2 (P): CA 63.418 63.418 63.963 -0.545 RESID 2 (P): CB 32.160 32.160 32.285 -0.125 RESID 3 (S): N 116.273 116.273 114.900 1.373 RESID 3 (S): HA 4.389 4.389 4.395 -0.006 RESID 3 (S): C 174.762 174.762 174.609 0.153 RESID 3 (S): CA 58.472 58.472 59.642 -1.170 RESID 3 (S): CB 63.913 63.913 63.818 0.095 RESID 3 (S): H 8.366 8.366 8.396 -0.030 RESID 4 (E): N 123.959 123.959 120.026 3.933 RESID 4 (E): HA 4.289 4.289 4.518 -0.229 RESID 4 (E): C 176.545 176.545 175.287 1.258 RESID 4 (E): CA 56.785 56.785 55.621 1.164 RESID 4 (E): CB 30.200 30.200 31.532 -1.332 RESID 4 (E): H 8.513 8.513 8.094 0.419 RESID 5 (K): N 122.165 122.165 120.892 1.273 RESID 5 (K): HA 4.508 4.508 4.114 0.394 RESID 5 (K): C 177.178 177.178 175.951 1.227 RESID 5 (K): CA 56.000 56.000 56.672 -0.672 RESID 5 (K): CB 34.758 34.758 32.520 2.237 RESID 5 (K): H 8.198 8.198 8.527 -0.329 RESID 6 (T): N 115.586 115.586 111.820 3.766 RESID 6 (T): HA 4.426 4.426 4.415 0.011 RESID 6 (T): C 175.570 175.570 176.073 -0.503 RESID 6 (T): CA 61.120 61.120 61.346 -0.226 RESID 6 (T): CB 69.871 69.871 70.172 -0.301 RESID 6 (T): H 8.423 8.423 8.048 0.375 RESID 7 (F): N 126.100 126.100 122.096 4.004 RESID 7 (F): HA 3.935 3.935 4.252 -0.317 RESID 7 (F): CA 63.687 63.687 60.217 3.470 RESID 7 (F): CB 39.656 39.656 39.256 0.400 RESID 7 (F): H 10.276 10.276 9.437 0.839 RESID 8 (K): N 115.026 115.026 121.781 -6.755 RESID 8 (K): HA 3.800 3.800 4.079 -0.279 RESID 8 (K): CA 59.944 59.944 58.091 1.853 RESID 8 (K): CB 33.852 33.852 31.916 1.936 RESID 8 (K): H 8.707 8.707 7.703 1.004 RESID 9 (Q): N 113.774 113.774 117.642 -3.868 RESID 9 (Q): HA 4.178 4.178 4.095 0.083 RESID 9 (Q): C 173.193 173.193 177.643 -4.450 RESID 9 (Q): CA 56.741 56.741 58.324 -1.583 RESID 9 (Q): CB 30.065 30.065 29.207 0.858 RESID 9 (Q): H 7.343 7.343 7.928 -0.585 RESID 10 (R): N 119.156 119.156 116.502 2.654 RESID 10 (R): HA 4.248 4.248 4.383 -0.135 RESID 10 (R): CA 57.555 57.555 56.878 0.677 RESID 10 (R): CB 31.771 31.771 31.828 -0.057 RESID 10 (R): H 7.912 7.912 7.649 0.263 RESID 11 (R): N 120.777 120.777 118.162 2.615 RESID 11 (R): HA 4.685 4.685 4.613 0.072 RESID 11 (R): CA 53.161 53.161 53.605 -0.444 RESID 11 (R): CB 32.773 32.773 33.372 -0.599 RESID 11 (R): H 7.341 7.341 7.926 -0.585 RESID 12 (T): N 116.696 116.696 111.647 5.049 RESID 12 (T): HA 4.358 4.358 4.612 -0.254 RESID 12 (T): C 175.056 175.056 175.569 -0.513 RESID 12 (T): CA 61.795 61.795 59.287 2.508 RESID 12 (T): CB 71.050 71.050 71.641 -0.591 RESID 12 (T): H 8.855 8.855 7.948 0.907 RESID 13 (F): N 123.894 123.894 123.253 0.641 RESID 13 (F): HA 4.043 4.043 4.478 -0.435 RESID 13 (F): C 176.234 176.234 176.971 -0.737 RESID 13 (F): CA 62.947 62.947 61.755 1.192 RESID 13 (F): CB 39.571 39.571 39.576 -0.005 RESID 13 (F): H 9.221 9.221 8.826 0.395 RESID 14 (E): N 116.516 116.516 118.334 -1.818 RESID 14 (E): HA 3.812 3.812 3.638 0.174 RESID 14 (E): CA 60.699 60.699 59.408 1.291 RESID 14 (E): CB 28.943 28.943 29.174 -0.231 RESID 14 (E): H 9.002 9.002 8.747 0.255 RESID 15 (Q): N 119.291 119.291 117.185 2.106 RESID 15 (Q): HA 4.024 4.024 4.098 -0.074 RESID 15 (Q): C 175.263 175.263 178.702 -3.439 RESID 15 (Q): CA 58.800 58.800 57.962 0.838 RESID 15 (Q): CB 29.300 29.300 28.272 1.028 RESID 15 (Q): H 7.706 7.706 7.686 0.020 RESID 16 (R): N 122.883 122.883 120.838 2.045 RESID 16 (R): HA 4.235 4.235 4.141 0.094 RESID 16 (R): CA 61.660 61.660 59.443 2.217 RESID 16 (R): CB 30.877 30.877 30.214 0.663 RESID 16 (R): H 8.567 8.567 8.216 0.351 RESID 17 (V): N 118.523 118.523 120.783 -2.260 RESID 17 (V): HA 3.865 3.865 3.632 0.233 RESID 17 (V): C 174.213 174.213 178.131 -3.918 RESID 17 (V): CA 65.550 65.550 66.621 -1.071 RESID 17 (V): CB 32.171 32.171 31.444 0.727 RESID 17 (V): H 8.430 8.430 8.407 0.023 RESID 18 (E): N 120.170 120.170 119.558 0.612 RESID 18 (E): HA 4.212 4.212 4.020 0.192 RESID 18 (E): C 175.758 175.758 179.029 -3.271 RESID 18 (E): CA 58.488 58.488 59.359 -0.871 RESID 18 (E): CB 29.360 29.360 28.947 0.413 RESID 18 (E): H 7.423 7.423 7.961 -0.538 RESID 19 (D): N 121.273 121.273 120.921 0.352 RESID 19 (D): HA 4.384 4.384 4.458 -0.074 RESID 19 (D): C 177.016 177.016 178.736 -1.720 RESID 19 (D): CA 56.900 56.900 57.568 -0.668 RESID 19 (D): CB 41.884 41.884 40.505 1.379 RESID 19 (D): H 7.955 7.955 8.377 -0.422 RESID 20 (V): N 119.523 119.523 120.752 -1.229 RESID 20 (V): HA 3.232 3.232 3.591 -0.359 RESID 20 (V): C 173.876 173.876 177.081 -3.205 RESID 20 (V): CA 66.128 66.128 65.865 0.263 RESID 20 (V): CB 31.099 31.099 31.590 -0.491 RESID 20 (V): H 7.818 7.818 8.663 -0.845 RESID 21 (R): N 120.310 120.310 120.358 -0.048 RESID 21 (R): HA 3.803 3.803 4.020 -0.217 RESID 21 (R): CA 59.934 59.934 59.817 0.117 RESID 21 (R): CB 30.076 30.076 30.089 -0.013 RESID 21 (R): H 8.037 8.037 7.600 0.437 RESID 22 (L): N 118.660 118.660 120.465 -1.805 RESID 22 (L): HA 4.094 4.094 4.008 0.086 RESID 22 (L): C 177.626 177.626 179.282 -1.656 RESID 22 (L): CA 57.738 57.738 58.020 -0.282 RESID 22 (L): CB 42.222 42.222 42.030 0.192 RESID 22 (L): H 8.050 8.050 8.522 -0.472 RESID 23 (I): N 122.825 122.825 119.931 2.894 RESID 23 (I): HA 4.122 4.122 3.711 0.411 RESID 23 (I): C 176.226 176.226 177.506 -1.280 RESID 23 (I): CA 61.243 61.243 62.938 -1.695 RESID 23 (I): CB 38.268 38.268 37.111 1.157 RESID 23 (I): H 8.390 8.390 8.520 -0.130 RESID 24 (R): N 122.365 122.365 119.163 3.202 RESID 24 (R): HA 4.017 4.017 4.002 0.015 RESID 24 (R): CA 57.684 57.684 58.809 -1.125 RESID 24 (R): CB 28.817 28.817 29.633 -0.816 RESID 24 (R): H 8.540 8.540 8.235 0.305 RESID 25 (E): N 118.383 118.383 117.150 1.233 RESID 25 (E): HA 4.044 4.044 4.248 -0.204 RESID 25 (E): CA 58.680 58.680 57.742 0.938 RESID 25 (E): CB 29.850 29.850 29.751 0.099 RESID 25 (E): H 7.287 7.287 7.616 -0.329 RESID 26 (Q): N 117.165 117.165 117.618 -0.453 RESID 26 (Q): HA 3.948 3.948 3.940 0.008 RESID 26 (Q): C 176.221 176.221 176.783 -0.562 RESID 26 (Q): CA 57.638 57.638 58.032 -0.394 RESID 26 (Q): CB 30.320 30.320 29.643 0.677 RESID 26 (Q): H 7.423 7.423 8.034 -0.611 RESID 27 (H): N 117.140 117.140 114.513 2.627 RESID 27 (H): HA 4.866 4.866 5.025 -0.159 RESID 27 (H): CA 53.305 53.305 53.401 -0.096 RESID 27 (H): CB 30.917 30.917 30.385 0.532 RESID 27 (H): H 8.254 8.254 8.119 0.135 RESID 28 (P): HA 4.609 4.609 4.336 0.273 RESID 28 (P): CA 64.881 64.881 64.561 0.320 RESID 28 (P): CB 32.554 32.554 32.027 0.527 RESID 29 (T): N 107.339 107.339 105.703 1.636 RESID 29 (T): HA 4.644 4.644 4.268 0.376 RESID 29 (T): C 172.933 172.933 174.179 -1.246 RESID 29 (T): CA 60.600 60.600 62.581 -1.981 RESID 29 (T): CB 68.520 68.520 69.008 -0.488 RESID 29 (T): H 7.764 7.764 8.254 -0.490 RESID 30 (K): N 118.273 118.273 121.543 -3.270 RESID 30 (K): HA 4.926 4.926 4.946 -0.020 RESID 30 (K): C 175.010 175.010 175.342 -0.332 RESID 30 (K): CA 53.740 53.740 55.371 -1.631 RESID 30 (K): CB 36.445 36.445 34.767 1.679 RESID 30 (K): H 7.478 7.478 7.701 -0.223 RESID 31 (I): N 123.498 123.498 122.270 1.228 RESID 31 (I): HA 4.139 4.139 4.181 -0.042 RESID 31 (I): CA 54.669 54.669 55.949 -1.280 RESID 31 (I): CB 38.427 38.427 38.831 -0.404 RESID 31 (I): H 9.235 9.235 8.733 0.502 RESID 32 (P): HA 5.212 5.212 4.302 0.910 RESID 32 (P): C 174.832 174.832 175.438 -0.606 RESID 32 (P): CA 61.678 61.678 61.462 0.215 RESID 32 (P): CB 30.993 30.993 30.741 0.252 RESID 33 (V): N 124.964 124.964 118.523 6.441 RESID 33 (V): HA 5.234 5.234 5.036 0.198 RESID 33 (V): CA 59.611 59.611 60.136 -0.526 RESID 33 (V): CB 35.711 35.711 35.474 0.237 RESID 33 (V): H 9.289 9.289 8.318 0.971 RESID 34 (I): N 127.908 127.908 121.920 5.988 RESID 34 (I): HA 4.742 4.742 4.639 0.103 RESID 34 (I): CA 56.330 56.330 60.242 -3.912 RESID 34 (I): CB 36.629 36.629 41.785 -5.156 RESID 34 (I): H 8.594 8.594 8.903 -0.309 RESID 35 (I): N 125.405 125.405 127.193 -1.788 RESID 35 (I): HA 4.879 4.879 5.392 -0.513 RESID 35 (I): C 176.126 176.126 173.763 2.363 RESID 35 (I): CA 60.923 60.923 58.975 1.948 RESID 35 (I): CB 38.968 38.968 41.132 -2.163 RESID 35 (I): H 8.545 8.545 8.930 -0.385 RESID 36 (E): N 124.153 124.153 129.007 -4.854 RESID 36 (E): HA 4.789 4.789 4.946 -0.157 RESID 36 (E): C 173.645 173.645 174.843 -1.198 RESID 36 (E): CA 54.282 54.282 54.090 0.192 RESID 36 (E): CB 35.401 35.401 34.050 1.351 RESID 36 (E): H 8.363 8.363 9.179 -0.816 RESID 37 (R): N 123.957 123.957 129.644 -5.687 RESID 37 (R): HA 2.804 2.804 4.359 -1.555 RESID 37 (R): C 176.456 176.456 176.105 0.351 RESID 37 (R): CA 56.120 56.120 56.709 -0.589 RESID 37 (R): CB 31.500 31.500 30.784 0.716 RESID 37 (R): H 8.853 8.853 8.886 -0.033 RESID 38 (Y): N 129.636 129.636 128.913 0.723 RESID 38 (Y): HA 4.311 4.311 4.237 0.074 RESID 38 (Y): CA 57.907 57.907 59.564 -1.657 RESID 38 (Y): CB 39.567 39.567 39.545 0.022 RESID 38 (Y): H 8.663 8.663 8.679 -0.016 RESID 39 (K): N 130.772 130.772 125.596 5.176 RESID 39 (K): HA 3.848 3.848 3.832 0.016 RESID 39 (K): CA 58.986 58.986 58.909 0.077 RESID 39 (K): CB 31.777 31.777 32.236 -0.459 RESID 39 (K): H 8.389 8.389 8.361 0.028 RESID 40 (G): N 106.013 106.013 102.472 3.541 RESID 40 (G): C 173.407 173.407 174.465 -1.058 RESID 40 (G): CA 44.796 44.796 45.030 -0.234 RESID 40 (G): H 5.643 5.643 6.884 -1.241 RESID 41 (E): N 123.519 123.519 119.638 3.881 RESID 41 (E): HA 4.265 4.265 4.306 -0.041 RESID 41 (E): C 176.231 176.231 175.868 0.363 RESID 41 (E): CA 56.365 56.365 55.602 0.763 RESID 41 (E): CB 31.077 31.077 29.505 1.572 RESID 41 (E): H 7.464 7.464 7.015 0.449 RESID 42 (K): N 124.405 124.405 126.852 -2.447 RESID 42 (K): HA 4.669 4.669 4.179 0.490 RESID 42 (K): C 177.170 177.170 176.419 0.751 RESID 42 (K): CA 55.750 55.750 56.437 -0.687 RESID 42 (K): CB 34.929 34.929 30.892 4.037 RESID 42 (K): H 8.895 8.895 8.429 0.466 RESID 43 (Q): N 119.903 119.903 119.232 0.671 RESID 43 (Q): HA 4.541 4.541 4.060 0.481 RESID 43 (Q): C 177.260 177.260 175.805 1.455 RESID 43 (Q): CA 57.566 57.566 57.492 0.074 RESID 43 (Q): CB 30.620 30.620 29.008 1.612 RESID 43 (Q): H 8.459 8.459 7.593 0.866 RESID 44 (L): N 121.272 121.272 122.363 -1.091 RESID 44 (L): HA 4.726 4.726 4.724 0.002 RESID 44 (L): CA 53.165 53.165 52.336 0.830 RESID 44 (L): CB 43.444 43.444 41.476 1.968 RESID 44 (L): H 9.002 9.002 7.978 1.024 RESID 45 (P): HA 4.722 4.722 4.565 0.157 RESID 45 (P): CA 62.169 62.169 62.721 -0.552 RESID 45 (P): CB 32.722 32.722 32.829 -0.107 RESID 46 (V): N 118.403 118.403 124.448 -6.045 RESID 46 (V): HA 4.009 4.009 4.030 -0.021 RESID 46 (V): C 173.416 173.416 177.831 -4.415 RESID 46 (V): CA 62.413 62.413 64.479 -2.066 RESID 46 (V): CB 33.087 33.087 31.999 1.088 RESID 46 (V): H 8.349 8.349 8.668 -0.319 RESID 47 (L): N 128.653 128.653 116.616 12.037 RESID 47 (L): HA 4.452 4.452 3.855 0.597 RESID 47 (L): CA 54.758 54.758 57.358 -2.600 RESID 47 (L): CB 44.076 44.076 40.324 3.752 RESID 47 (L): H 8.064 8.064 8.355 -0.291 RESID 48 (D): N 121.042 121.042 113.923 7.119 RESID 48 (D): HA 4.347 4.347 4.660 -0.313 RESID 48 (D): CA 55.600 55.600 53.714 1.886 RESID 48 (D): CB 40.407 40.407 41.861 -1.454 RESID 48 (D): H 8.649 8.649 8.367 0.282 RESID 49 (K): N 118.877 118.877 121.721 -2.844 RESID 49 (K): HA 4.541 4.541 4.257 0.284 RESID 49 (K): C 179.744 179.744 176.237 3.507 RESID 49 (K): CA 54.099 54.099 56.414 -2.315 RESID 49 (K): CB 35.378 35.378 32.288 3.090 RESID 49 (K): H 7.287 7.287 8.186 -0.899 RESID 50 (T): N 114.691 114.691 112.525 2.166 RESID 50 (T): HA 4.628 4.628 4.589 0.039 RESID 50 (T): CA 63.920 63.920 61.957 1.963 RESID 50 (T): CB 71.365 71.365 70.732 0.633 RESID 50 (T): H 8.064 8.064 8.124 -0.060 RESID 51 (K): N 120.273 120.273 123.280 -3.007 RESID 51 (K): HA 4.570 4.570 4.232 0.338 RESID 51 (K): CA 54.997 54.997 55.517 -0.520 RESID 51 (K): CB 32.700 32.700 34.314 -1.614 RESID 51 (K): H 7.192 7.192 7.635 -0.443 RESID 52 (F): N 121.816 121.816 120.404 1.412 RESID 52 (F): HA 5.503 5.503 4.912 0.591 RESID 52 (F): CA 56.104 56.104 55.709 0.395 RESID 52 (F): CB 43.188 43.188 41.391 1.797 RESID 52 (F): H 9.466 9.466 8.679 0.787 RESID 53 (L): N 120.846 120.846 121.728 -0.882 RESID 53 (L): HA 5.135 5.135 5.265 -0.130 RESID 53 (L): C 175.042 175.042 175.641 -0.599 RESID 53 (L): CA 52.916 52.916 53.203 -0.287 RESID 53 (L): CB 45.242 45.242 45.869 -0.627 RESID 53 (L): H 8.608 8.608 8.399 0.209 RESID 54 (V): N 123.773 123.773 121.507 2.266 RESID 54 (V): HA 4.755 4.755 4.588 0.167 RESID 54 (V): CA 58.622 58.622 58.835 -0.213 RESID 54 (V): CB 35.150 35.150 34.583 0.567 RESID 54 (V): H 8.801 8.801 8.464 0.337 RESID 55 (P): HA 4.435 4.435 4.655 -0.220 RESID 55 (P): C 176.427 176.427 178.007 -1.580 RESID 55 (P): CA 64.298 64.298 62.789 1.509 RESID 55 (P): CB 32.822 32.822 32.093 0.729 RESID 56 (D): N 121.214 121.214 124.621 -3.407 RESID 56 (D): HA 3.880 3.880 4.259 -0.379 RESID 56 (D): CA 56.742 56.742 57.452 -0.710 RESID 56 (D): CB 40.481 40.481 40.240 0.241 RESID 56 (D): H 8.336 8.336 8.915 -0.579 RESID 57 (H): N 114.277 114.277 117.157 -2.880 RESID 57 (H): HA 4.772 4.772 4.489 0.283 RESID 57 (H): C 174.806 174.806 175.939 -1.133 RESID 57 (H): CA 55.688 55.688 57.579 -1.891 RESID 57 (H): CB 30.450 30.450 29.529 0.921 RESID 57 (H): H 7.464 7.464 8.358 -0.894 RESID 58 (V): N 123.531 123.531 121.760 1.771 RESID 58 (V): HA 3.909 3.909 3.889 0.020 RESID 58 (V): C 177.148 177.148 175.297 1.851 RESID 58 (V): CA 62.900 62.900 63.248 -0.347 RESID 58 (V): CB 32.320 32.320 31.758 0.562 RESID 58 (V): H 7.261 7.261 7.787 -0.526 RESID 59 (N): N 124.147 124.147 126.041 -1.894 RESID 59 (N): HA 5.174 5.174 5.003 0.171 RESID 59 (N): C 175.176 175.176 177.082 -1.906 RESID 59 (N): CA 51.374 51.374 52.522 -1.148 RESID 59 (N): CB 40.038 40.038 39.488 0.550 RESID 59 (N): H 8.819 8.819 8.720 0.099 RESID 60 (M): N 117.583 117.583 121.424 -3.841 RESID 60 (M): HA 4.425 4.425 4.178 0.247 RESID 60 (M): CA 57.271 57.271 57.988 -0.717 RESID 60 (M): CB 30.063 30.063 31.368 -1.305 RESID 60 (M): H 8.023 8.023 8.906 -0.883 RESID 61 (S): N 115.027 115.027 114.414 0.613 RESID 61 (S): HA 4.138 4.138 4.150 -0.012 RESID 61 (S): C 178.809 178.809 176.830 1.979 RESID 61 (S): CA 61.553 61.553 61.343 0.210 RESID 61 (S): CB 62.581 62.581 62.835 -0.254 RESID 61 (S): H 8.350 8.350 7.959 0.391 RESID 62 (E): N 123.657 123.657 123.332 0.325 RESID 62 (E): HA 3.979 3.979 4.142 -0.163 RESID 62 (E): C 176.456 176.456 178.428 -1.972 RESID 62 (E): CA 58.726 58.726 58.803 -0.077 RESID 62 (E): CB 29.700 29.700 29.334 0.366 RESID 62 (E): H 7.994 7.994 8.000 -0.006 RESID 63 (L): N 121.225 121.225 121.288 -0.063 RESID 63 (L): HA 3.949 3.949 4.119 -0.170 RESID 63 (L): C 178.113 178.113 178.750 -0.637 RESID 63 (L): CA 57.860 57.860 58.191 -0.331 RESID 63 (L): CB 41.526 41.526 41.969 -0.444 RESID 63 (L): H 8.223 8.223 8.374 -0.151 RESID 64 (I): N 119.273 119.273 119.083 0.190 RESID 64 (I): HA 3.375 3.375 3.628 -0.253 RESID 64 (I): CA 66.723 66.723 65.642 1.081 RESID 64 (I): CB 38.161 38.161 37.603 0.558 RESID 64 (I): H 8.301 8.301 8.478 -0.177 RESID 65 (K): N 119.143 119.143 120.192 -1.049 RESID 65 (K): HA 3.703 3.703 3.854 -0.151 RESID 65 (K): C 173.869 173.869 178.587 -4.718 RESID 65 (K): CA 60.451 60.451 60.300 0.151 RESID 65 (K): CB 32.300 32.300 32.207 0.093 RESID 65 (K): H 7.300 7.300 8.089 -0.789 RESID 66 (I): N 120.527 120.527 121.320 -0.793 RESID 66 (I): HA 3.541 3.541 3.760 -0.219 RESID 66 (I): C 176.459 176.459 177.474 -1.015 RESID 66 (I): CA 65.290 65.290 64.231 1.059 RESID 66 (I): CB 38.254 38.254 37.763 0.491 RESID 66 (I): H 8.048 8.048 7.677 0.371 RESID 67 (I): N 121.527 121.527 120.953 0.574 RESID 67 (I): HA 3.336 3.336 3.525 -0.189 RESID 67 (I): C 178.102 178.102 178.045 0.057 RESID 67 (I): CA 63.952 63.952 64.252 -0.300 RESID 67 (I): CB 35.891 35.891 36.364 -0.473 RESID 67 (I): H 8.308 8.308 7.973 0.335 RESID 68 (R): N 119.384 119.384 120.157 -0.773 RESID 68 (R): HA 2.970 2.970 3.314 -0.344 RESID 68 (R): C 172.723 172.723 178.120 -5.397 RESID 68 (R): CA 60.704 60.704 59.880 0.824 RESID 68 (R): CB 30.320 30.320 29.911 0.409 RESID 68 (R): H 8.336 8.336 8.461 -0.125 RESID 69 (R): N 117.648 117.648 118.633 -0.985 RESID 69 (R): HA 4.138 4.138 4.032 0.106 RESID 69 (R): C 172.480 172.480 179.518 -7.038 RESID 69 (R): CA 58.645 58.645 58.117 0.528 RESID 69 (R): CB 29.779 29.779 29.655 0.124 RESID 69 (R): H 7.432 7.432 8.243 -0.811 RESID 70 (R): N 124.006 124.006 118.994 5.012 RESID 70 (R): HA 4.074 4.074 4.070 0.004 RESID 70 (R): C 178.799 178.799 178.275 0.524 RESID 70 (R): CA 58.385 58.385 57.831 0.554 RESID 70 (R): CB 30.043 30.043 29.798 0.245 RESID 70 (R): H 8.212 8.212 8.289 -0.077 RESID 71 (L): N 117.764 117.764 117.250 0.514 RESID 71 (L): HA 4.085 4.085 4.109 -0.024 RESID 71 (L): CA 55.063 55.063 55.010 0.053 RESID 71 (L): CB 43.100 43.100 41.661 1.439 RESID 71 (L): H 7.750 7.750 7.893 -0.143 RESID 72 (Q): N 115.522 115.522 111.866 3.656 RESID 72 (Q): HA 3.839 3.839 3.907 -0.068 RESID 72 (Q): C 175.744 175.744 175.347 0.397 RESID 72 (Q): CA 56.409 56.409 56.552 -0.143 RESID 72 (Q): CB 25.959 25.959 25.428 0.531 RESID 72 (Q): H 7.751 7.751 7.541 0.210 RESID 73 (L): N 115.900 115.900 120.967 -5.067 RESID 73 (L): HA 4.254 4.254 4.160 0.094 RESID 73 (L): C 178.568 178.568 175.968 2.600 RESID 73 (L): CA 54.468 54.468 54.624 -0.156 RESID 73 (L): CB 42.050 42.050 41.121 0.929 RESID 73 (L): H 7.573 7.573 7.628 -0.055 RESID 74 (N): N 122.154 122.154 122.564 -0.410 RESID 74 (N): HA 4.684 4.684 4.644 0.040 RESID 74 (N): C 174.122 174.122 176.745 -2.623 RESID 74 (N): CA 52.724 52.724 52.910 -0.186 RESID 74 (N): CB 39.579 39.579 39.840 -0.261 RESID 74 (N): H 8.949 8.949 8.351 0.598 RESID 75 (A): N 124.274 124.274 123.126 1.148 RESID 75 (A): HA 3.972 3.972 4.065 -0.093 RESID 75 (A): C 178.113 178.113 178.403 -0.290 RESID 75 (A): CA 54.900 54.900 54.735 0.165 RESID 75 (A): CB 18.708 18.708 18.803 -0.095 RESID 75 (A): H 8.690 8.690 8.574 0.116 RESID 76 (N): N 112.911 112.911 114.836 -1.925 RESID 76 (N): HA 4.589 4.589 4.620 -0.031 RESID 76 (N): C 175.515 175.515 175.510 0.005 RESID 76 (N): CA 53.276 53.276 54.166 -0.890 RESID 76 (N): CB 38.343 38.343 38.591 -0.248 RESID 76 (N): H 8.340 8.340 8.058 0.282 RESID 77 (Q): N 121.144 121.144 119.560 1.584 RESID 77 (Q): HA 4.287 4.287 4.401 -0.114 RESID 77 (Q): C 175.053 175.053 175.580 -0.527 RESID 77 (Q): CA 55.856 55.856 54.928 0.928 RESID 77 (Q): CB 30.320 30.320 29.124 1.196 RESID 77 (Q): H 7.546 7.546 7.622 -0.076 RESID 78 (A): N 131.146 131.146 127.259 3.887 RESID 78 (A): HA 4.179 4.179 4.372 -0.193 RESID 78 (A): C 176.453 176.453 176.213 0.240 RESID 78 (A): CA 52.852 52.852 52.354 0.498 RESID 78 (A): CB 20.074 20.074 19.451 0.622 RESID 78 (A): H 8.730 8.730 8.486 0.244 RESID 79 (F): N 119.860 119.860 125.193 -5.333 RESID 79 (F): HA 4.453 4.453 5.311 -0.858 RESID 79 (F): C 171.834 171.834 173.255 -1.421 RESID 79 (F): CA 59.115 59.115 57.328 1.787 RESID 79 (F): CB 42.246 42.246 42.668 -0.422 RESID 79 (F): H 7.601 7.601 8.267 -0.666 RESID 80 (F): N 126.800 126.800 124.589 2.211 RESID 80 (F): HA 4.396 4.396 4.403 -0.007 RESID 80 (F): C 173.169 173.169 173.117 0.052 RESID 80 (F): CA 56.859 56.859 56.595 0.264 RESID 80 (F): CB 41.946 41.946 43.840 -1.894 RESID 80 (F): H 8.504 8.504 8.910 -0.406 RESID 81 (L): N 122.590 122.590 125.606 -3.016 RESID 81 (L): HA 4.902 4.902 4.697 0.205 RESID 81 (L): CA 53.108 53.108 54.017 -0.909 RESID 81 (L): CB 45.781 45.781 42.306 3.475 RESID 81 (L): H 8.159 8.159 8.456 -0.297 RESID 82 (L): N 126.414 126.414 127.230 -0.816 RESID 82 (L): HA 4.807 4.807 4.699 0.108 RESID 82 (L): C 174.204 174.204 176.717 -2.513 RESID 82 (L): CA 54.200 54.200 54.105 0.095 RESID 82 (L): CB 43.650 43.650 41.470 2.180 RESID 82 (L): H 9.347 9.347 9.097 0.250 RESID 83 (V): N 123.910 123.910 127.063 -3.153 RESID 83 (V): HA 4.466 4.466 4.117 0.349 RESID 83 (V): C 175.891 175.891 176.664 -0.773 RESID 83 (V): CA 61.339 61.339 63.541 -2.202 RESID 83 (V): CB 34.013 34.013 31.387 2.626 RESID 83 (V): H 8.676 8.676 8.740 -0.064 RESID 84 (N): N 127.149 127.149 126.886 0.263 RESID 84 (N): HA 4.384 4.384 4.452 -0.068 RESID 84 (N): CA 54.494 54.494 54.634 -0.140 RESID 84 (N): CB 37.933 37.933 36.404 1.529 RESID 84 (N): H 9.630 9.630 9.447 0.183 RESID 85 (G): N 101.905 101.905 102.313 -0.408 RESID 85 (G): C 175.112 175.112 173.545 1.567 RESID 85 (G): CA 45.624 45.624 45.436 0.188 RESID 85 (G): H 8.670 8.670 7.916 0.754 RESID 86 (H): N 117.905 117.905 119.228 -1.323 RESID 86 (H): HA 5.039 5.039 4.927 0.112 RESID 86 (H): CA 53.890 53.890 53.972 -0.082 RESID 86 (H): CB 30.888 30.888 32.788 -1.900 RESID 86 (H): H 7.927 7.927 7.932 -0.005 RESID 87 (S): N 118.646 118.646 117.752 0.894 RESID 87 (S): HA 4.397 4.397 4.482 -0.085 RESID 87 (S): C 175.275 175.275 174.702 0.573 RESID 87 (S): CA 58.414 58.414 58.943 -0.529 RESID 87 (S): CB 63.772 63.772 63.681 0.091 RESID 87 (S): H 8.927 8.927 8.905 0.022 RESID 88 (M): N 126.013 126.013 126.999 -0.986 RESID 88 (M): HA 4.851 4.851 4.792 0.059 RESID 88 (M): C 178.796 178.796 176.804 1.992 RESID 88 (M): CA 54.727 54.727 55.220 -0.493 RESID 88 (M): CB 33.309 33.309 33.797 -0.488 RESID 88 (M): H 9.088 9.088 9.172 -0.084 RESID 89 (V): N 121.153 121.153 120.271 0.882 RESID 89 (V): HA 4.057 4.057 3.785 0.272 RESID 89 (V): C 176.695 176.695 176.282 0.413 RESID 89 (V): CA 63.592 63.592 65.871 -2.279 RESID 89 (V): CB 32.422 32.422 31.017 1.405 RESID 89 (V): H 8.144 8.144 7.490 0.654 RESID 90 (S): N 116.778 116.778 112.430 4.348 RESID 90 (S): HA 4.561 4.561 4.437 0.124 RESID 90 (S): C 173.898 173.898 175.111 -1.213 RESID 90 (S): CA 57.895 57.895 57.828 0.067 RESID 90 (S): CB 63.133 63.133 63.431 -0.298 RESID 90 (S): H 8.322 8.322 7.884 0.438 RESID 91 (V): N 120.735 120.735 123.591 -2.856 RESID 91 (V): HA 4.286 4.286 4.151 0.135 RESID 91 (V): CA 62.846 62.846 61.981 0.865 RESID 91 (V): CB 32.069 32.069 34.103 -2.034 RESID 91 (V): H 8.036 8.036 7.450 0.586 RESID 92 (S): N 118.146 118.146 122.592 -4.446 RESID 92 (S): HA 4.549 4.549 4.475 0.074 RESID 92 (S): CA 57.813 57.813 58.813 -1.000 RESID 92 (S): CB 63.488 63.488 63.237 0.251 RESID 92 (S): H 8.470 8.470 8.550 -0.080 RESID 93 (T): N 119.747 119.747 119.233 0.514 RESID 93 (T): HA 4.467 4.467 4.335 0.132 RESID 93 (T): CA 61.005 61.005 61.759 -0.754 RESID 93 (T): CB 70.592 70.592 68.387 2.205 RESID 93 (T): H 7.382 7.382 7.691 -0.309 RESID 94 (P): HA 4.424 4.424 4.552 -0.128 RESID 94 (P): CA 63.060 63.060 62.539 0.521 RESID 94 (P): CB 32.798 32.798 32.348 0.450 RESID 95 (I): N 124.894 124.894 125.068 -0.174 RESID 95 (I): HA 3.984 3.984 3.846 0.138 RESID 95 (I): CA 63.963 63.963 62.636 1.327 RESID 95 (I): CB 38.200 38.200 38.131 0.069 RESID 95 (I): H 9.358 9.358 8.688 0.670 RESID 96 (S): N 117.523 117.523 115.689 1.834 RESID 96 (S): HA 4.004 4.004 4.108 -0.104 RESID 96 (S): CA 61.700 61.700 62.160 -0.460 RESID 96 (S): CB 61.400 61.400 62.865 -1.465 RESID 96 (S): H 8.202 8.202 7.824 0.378 RESID 97 (E): N 123.657 123.657 121.841 1.816 RESID 97 (E): HA 4.282 4.282 4.110 0.172 RESID 97 (E): CA 58.700 58.700 58.992 -0.292 RESID 97 (E): CB 29.800 29.800 29.258 0.542 RESID 97 (E): H 7.301 7.301 7.681 -0.380 RESID 98 (V): N 121.907 121.907 120.251 1.656 RESID 98 (V): HA 3.797 3.797 3.601 0.196 RESID 98 (V): CA 65.949 65.949 66.584 -0.635 RESID 98 (V): CB 32.186 32.186 31.566 0.620 RESID 98 (V): H 7.410 7.410 7.419 -0.009 RESID 99 (Y): N 119.526 119.526 120.974 -1.448 RESID 99 (Y): HA 4.016 4.016 3.937 0.079 RESID 99 (Y): C 175.741 175.741 177.494 -1.753 RESID 99 (Y): CA 62.229 62.229 62.019 0.210 RESID 99 (Y): CB 38.967 38.967 38.541 0.426 RESID 99 (Y): H 9.071 9.071 8.600 0.471 RESID 100 (E): N 114.405 114.405 117.107 -2.702 RESID 100 (E): HA 3.850 3.850 3.447 0.403 RESID 100 (E): C 178.094 178.094 179.252 -1.158 RESID 100 (E): CA 58.920 58.920 58.948 -0.028 RESID 100 (E): CB 29.481 29.481 28.710 0.771 RESID 100 (E): H 7.342 7.342 8.250 -0.908 RESID 101 (S): N 109.656 109.656 114.418 -4.762 RESID 101 (S): HA 4.529 4.529 4.288 0.241 RESID 101 (S): C 176.681 176.681 176.253 0.428 RESID 101 (S): CA 60.313 60.313 60.831 -0.518 RESID 101 (S): CB 64.703 64.703 63.344 1.359 RESID 101 (S): H 7.410 7.410 7.686 -0.276 RESID 102 (E): N 117.283 117.283 118.796 -1.513 RESID 102 (E): HA 4.721 4.721 4.611 0.110 RESID 102 (E): CA 55.592 55.592 55.464 0.128 RESID 102 (E): CB 30.564 30.564 30.429 0.135 RESID 102 (E): H 8.500 8.500 7.970 0.530 RESID 103 (K): N 118.772 118.772 119.912 -1.140 RESID 103 (K): HA 4.179 4.179 4.324 -0.145 RESID 103 (K): C 175.032 175.032 176.472 -1.440 RESID 103 (K): CA 57.154 57.154 56.903 0.251 RESID 103 (K): CB 32.238 32.238 32.307 -0.069 RESID 103 (K): H 7.777 7.777 7.785 -0.008 RESID 104 (D): N 124.024 124.024 124.229 -0.205 RESID 104 (D): HA 5.032 5.032 4.886 0.146 RESID 104 (D): C 177.548 177.548 178.054 -0.506 RESID 104 (D): CA 53.882 53.882 52.290 1.592 RESID 104 (D): CB 43.420 43.420 43.602 -0.182 RESID 104 (D): H 9.030 9.030 8.932 0.098 RESID 105 (E): N 125.669 125.669 118.930 6.739 RESID 105 (E): HA 4.179 4.179 4.243 -0.064 RESID 105 (E): CA 59.526 59.526 58.935 0.591 RESID 105 (E): CB 30.036 30.036 29.325 0.711 RESID 105 (E): H 8.894 8.894 9.000 -0.106 RESID 106 (D): N 119.257 119.257 116.308 2.949 RESID 106 (D): HA 4.180 4.180 4.656 -0.476 RESID 106 (D): C 176.018 176.018 177.203 -1.185 RESID 106 (D): CA 54.750 54.750 55.798 -1.048 RESID 106 (D): CB 40.250 40.250 41.390 -1.140 RESID 106 (D): H 9.838 9.838 8.524 1.314 RESID 107 (G): N 106.307 106.307 106.612 -0.305 RESID 107 (G): CA 45.125 45.125 45.957 -0.832 RESID 107 (G): H 7.945 7.945 8.530 -0.585 RESID 108 (F): N 124.389 124.389 118.699 5.690 RESID 108 (F): HA 4.670 4.670 5.088 -0.418 RESID 108 (F): C 179.501 179.501 174.976 4.525 RESID 108 (F): CA 60.288 60.288 56.706 3.582 RESID 108 (F): CB 40.506 40.506 41.978 -1.472 RESID 108 (F): H 9.739 9.739 7.673 2.066 RESID 109 (L): N 120.814 120.814 121.349 -0.535 RESID 109 (L): HA 5.038 5.038 4.658 0.380 RESID 109 (L): CA 53.479 53.479 54.398 -0.919 RESID 109 (L): CB 45.197 45.197 44.046 1.151 RESID 109 (L): H 7.968 7.968 8.692 -0.724 RESID 110 (Y): N 127.403 127.403 122.808 4.595 RESID 110 (Y): HA 4.907 4.907 5.096 -0.189 RESID 110 (Y): CA 59.259 59.259 57.668 1.591 RESID 110 (Y): CB 39.469 39.469 40.790 -1.321 RESID 110 (Y): H 9.349 9.349 8.365 0.984 RESID 111 (M): N 120.344 120.344 122.220 -1.876 RESID 111 (M): HA 5.543 5.543 5.192 0.351 RESID 111 (M): CA 54.341 54.341 54.464 -0.123 RESID 111 (M): CB 36.894 36.894 35.325 1.569 RESID 111 (M): H 9.575 9.575 9.450 0.125 RESID 112 (V): N 121.026 121.026 125.418 -4.392 RESID 112 (V): HA 5.938 5.938 4.694 1.244 RESID 112 (V): C 176.696 176.696 175.400 1.296 RESID 112 (V): CA 59.068 59.068 61.924 -2.856 RESID 112 (V): CB 36.180 36.180 31.661 4.519 RESID 112 (V): H 8.730 8.730 9.115 -0.385 RESID 113 (Y): N 119.995 119.995 130.926 -10.931 RESID 113 (Y): HA 6.143 6.143 5.363 0.780 RESID 113 (Y): C 173.533 173.533 173.804 -0.271 RESID 113 (Y): CA 54.165 54.165 56.082 -1.917 RESID 113 (Y): CB 43.667 43.667 39.651 4.016 RESID 113 (Y): H 8.172 8.172 9.094 -0.922 RESID 114 (A): N 120.454 120.454 129.975 -9.521 RESID 114 (A): HA 4.750 4.750 4.714 0.036 RESID 114 (A): C 176.007 176.007 176.059 -0.052 RESID 114 (A): CA 51.356 51.356 50.858 0.498 RESID 114 (A): CB 24.623 24.623 22.294 2.329 RESID 114 (A): H 8.499 8.499 9.008 -0.509 RESID 115 (S): N 115.279 115.279 113.702 1.577 RESID 115 (S): HA 4.505 4.505 4.637 -0.132 RESID 115 (S): C 172.860 172.860 174.012 -1.152 RESID 115 (S): CA 58.837 58.837 59.972 -1.135 RESID 115 (S): CB 63.798 63.798 63.568 0.230 RESID 115 (S): H 9.823 9.823 8.972 0.851 RESID 116 (Q): N 117.398 117.398 116.287 1.111 RESID 116 (Q): HA 4.453 4.453 4.210 0.243 RESID 116 (Q): C 173.181 173.181 173.743 -0.562 RESID 116 (Q): CA 54.024 54.024 54.131 -0.107 RESID 116 (Q): CB 32.179 32.179 30.629 1.550 RESID 116 (Q): H 7.165 7.165 7.363 -0.198 RESID 117 (E): N 118.885 118.885 117.916 0.969 RESID 117 (E): HA 3.224 3.224 3.668 -0.444 RESID 117 (E): C 175.451 175.451 175.400 0.051 RESID 117 (E): CA 56.917 56.917 57.158 -0.241 RESID 117 (E): CB 30.206 30.206 29.924 0.282 RESID 117 (E): H 7.873 7.873 8.031 -0.158 RESID 118 (T): N 110.883 110.883 110.902 -0.019 RESID 118 (T): HA 4.074 4.074 4.337 -0.263 RESID 118 (T): C 173.234 173.234 172.818 0.416 RESID 118 (T): CA 60.300 60.300 61.125 -0.825 RESID 118 (T): CB 70.118 70.118 70.916 -0.798 RESID 118 (T): H 6.988 6.988 7.219 -0.231 RESID 119 (F): N 122.773 122.773 122.893 -0.120 RESID 119 (F): HA 4.397 4.397 4.703 -0.306 RESID 119 (F): C 175.045 175.045 173.863 1.182 RESID 119 (F): CA 56.810 56.810 57.952 -1.142 RESID 119 (F): CB 39.349 39.349 41.986 -2.637 RESID 119 (F): H 8.122 8.122 8.403 -0.281 N HA C CA CB H RESID 3 (S): 1.373 -0.006 0.153 -1.170 0.095 -0.030 RESID 4 (E): 3.933 -0.229 1.258 1.164 -1.332 0.419 RESID 5 (K): 1.273 0.394 1.227 -0.672 2.237 -0.329 RESID 6 (T): 3.766 0.011 -0.503 -0.226 -0.301 0.375 RESID 7 (F): 4.004 -0.317 ----- 3.470 0.400 0.839 RESID 8 (K): -6.755 -0.279 ----- 1.853 1.936 1.004 RESID 9 (Q): -3.868 0.083 -4.450 -1.583 0.858 -0.585 RESID 10 (R): 2.654 -0.135 ----- 0.677 -0.057 0.263 RESID 11 (R): 2.615 0.072 ----- -0.444 -0.599 -0.585 RESID 12 (T): 5.049 -0.254 -0.513 2.508 -0.591 0.907 RESID 13 (F): 0.641 -0.435 -0.737 1.192 -0.005 0.395 RESID 14 (E): -1.818 0.174 ----- 1.291 -0.231 0.255 RESID 15 (Q): 2.106 -0.074 -3.439 0.838 1.028 0.020 RESID 16 (R): 2.045 0.094 ----- 2.217 0.663 0.351 RESID 17 (V): -2.260 0.233 -3.918 -1.071 0.727 0.023 RESID 18 (E): 0.612 0.192 -3.271 -0.871 0.413 -0.538 RESID 19 (D): 0.352 -0.074 -1.720 -0.668 1.379 -0.422 RESID 20 (V): -1.229 -0.359 -3.205 0.263 -0.491 -0.845 RESID 21 (R): -0.048 -0.217 ----- 0.117 -0.013 0.437 RESID 22 (L): -1.805 0.086 -1.656 -0.282 0.192 -0.472 RESID 23 (I): 2.894 0.411 -1.280 -1.695 1.157 -0.130 RESID 24 (R): 3.202 0.015 ----- -1.125 -0.816 0.305 RESID 25 (E): 1.233 -0.204 ----- 0.938 0.099 -0.329 RESID 26 (Q): -0.453 0.008 -0.562 -0.394 0.677 -0.611 RESID 27 (H): 2.627 -0.159 ----- -0.096 0.532 0.135 RESID 28 (P): ----- 0.273 ----- 0.320 0.527 ----- RESID 29 (T): 1.636 0.376 -1.246 -1.981 -0.488 -0.490 RESID 30 (K): -3.270 -0.020 -0.332 -1.631 1.679 -0.223 RESID 31 (I): 1.228 -0.042 ----- -1.280 -0.404 0.502 RESID 32 (P): ----- 0.910 -0.606 0.215 0.252 ----- RESID 33 (V): 6.441 0.198 ----- -0.526 0.237 0.971 RESID 34 (I): 5.988 0.103 ----- -3.912 -5.156 -0.309 RESID 35 (I): -1.788 -0.513 2.363 1.948 -2.163 -0.385 RESID 36 (E): -4.854 -0.157 -1.198 0.192 1.351 -0.816 RESID 37 (R): -5.687 -1.555 0.351 -0.589 0.716 -0.033 RESID 38 (Y): 0.723 0.074 ----- -1.657 0.022 -0.016 RESID 39 (K): 5.176 0.016 ----- 0.077 -0.459 0.028 RESID 40 (G): 3.541 ----- -1.058 -0.234 ----- -1.241 RESID 41 (E): 3.881 -0.041 0.363 0.763 1.572 0.449 RESID 42 (K): -2.447 0.490 0.751 -0.687 4.037 0.466 RESID 43 (Q): 0.671 0.481 1.455 0.074 1.612 0.866 RESID 44 (L): -1.091 0.002 ----- 0.830 1.968 1.024 RESID 45 (P): ----- 0.157 ----- -0.552 -0.107 ----- RESID 46 (V): -6.045 -0.021 -4.415 -2.066 1.088 -0.319 RESID 47 (L): 12.037 0.597 ----- -2.600 3.752 -0.291 RESID 48 (D): 7.119 -0.313 ----- 1.886 -1.454 0.282 RESID 49 (K): -2.844 0.284 3.507 -2.315 3.090 -0.899 RESID 50 (T): 2.166 0.039 ----- 1.963 0.633 -0.060 RESID 51 (K): -3.007 0.338 ----- -0.520 -1.614 -0.443 RESID 52 (F): 1.412 0.591 ----- 0.395 1.797 0.787 RESID 53 (L): -0.882 -0.130 -0.599 -0.287 -0.627 0.209 RESID 54 (V): 2.266 0.167 ----- -0.213 0.567 0.337 RESID 55 (P): ----- -0.220 -1.580 1.509 0.729 ----- RESID 56 (D): -3.407 -0.379 ----- -0.710 0.241 -0.579 RESID 57 (H): -2.880 0.283 -1.133 -1.891 0.921 -0.894 RESID 58 (V): 1.771 0.020 1.851 -0.347 0.562 -0.526 RESID 59 (N): -1.894 0.171 -1.906 -1.148 0.550 0.099 RESID 60 (M): -3.841 0.247 ----- -0.717 -1.305 -0.883 RESID 61 (S): 0.613 -0.012 1.979 0.210 -0.254 0.391 RESID 62 (E): 0.325 -0.163 -1.972 -0.077 0.366 -0.006 RESID 63 (L): -0.063 -0.170 -0.637 -0.331 -0.444 -0.151 RESID 64 (I): 0.190 -0.253 ----- 1.081 0.558 -0.177 RESID 65 (K): -1.049 -0.151 -4.718 0.151 0.093 -0.789 RESID 66 (I): -0.793 -0.219 -1.015 1.059 0.491 0.371 RESID 67 (I): 0.574 -0.189 0.057 -0.300 -0.473 0.335 RESID 68 (R): -0.773 -0.344 -5.397 0.824 0.409 -0.125 RESID 69 (R): -0.985 0.106 -7.038 0.528 0.124 -0.811 RESID 70 (R): 5.012 0.004 0.524 0.554 0.245 -0.077 RESID 71 (L): 0.514 -0.024 ----- 0.053 1.439 -0.143 RESID 72 (Q): 3.656 -0.068 0.397 -0.143 0.531 0.210 RESID 73 (L): -5.067 0.094 2.600 -0.156 0.929 -0.055 RESID 74 (N): -0.410 0.040 -2.623 -0.186 -0.261 0.598 RESID 75 (A): 1.148 -0.093 -0.290 0.165 -0.095 0.116 RESID 76 (N): -1.925 -0.031 0.005 -0.890 -0.248 0.282 RESID 77 (Q): 1.584 -0.114 -0.527 0.928 1.196 -0.076 RESID 78 (A): 3.887 -0.193 0.240 0.498 0.622 0.244 RESID 79 (F): -5.333 -0.858 -1.421 1.787 -0.422 -0.666 RESID 80 (F): 2.211 -0.007 0.052 0.264 -1.894 -0.406 RESID 81 (L): -3.016 0.205 ----- -0.909 3.475 -0.297 RESID 82 (L): -0.816 0.108 -2.513 0.095 2.180 0.250 RESID 83 (V): -3.153 0.349 -0.773 -2.202 2.626 -0.064 RESID 84 (N): 0.263 -0.068 ----- -0.140 1.529 0.183 RESID 85 (G): -0.408 ----- 1.567 0.188 ----- 0.754 RESID 86 (H): -1.323 0.112 ----- -0.082 -1.900 -0.005 RESID 87 (S): 0.894 -0.085 0.573 -0.529 0.091 0.022 RESID 88 (M): -0.986 0.059 1.992 -0.493 -0.488 -0.084 RESID 89 (V): 0.882 0.272 0.413 -2.279 1.405 0.654 RESID 90 (S): 4.348 0.124 -1.213 0.067 -0.298 0.438 RESID 91 (V): -2.856 0.135 ----- 0.865 -2.034 0.586 RESID 92 (S): -4.446 0.074 ----- -1.000 0.251 -0.080 RESID 93 (T): 0.514 0.132 ----- -0.754 2.205 -0.309 RESID 94 (P): ----- -0.128 ----- 0.521 0.450 ----- RESID 95 (I): -0.174 0.138 ----- 1.327 0.069 0.670 RESID 96 (S): 1.834 -0.104 ----- -0.460 -1.465 0.378 RESID 97 (E): 1.816 0.172 ----- -0.292 0.542 -0.380 RESID 98 (V): 1.656 0.196 ----- -0.635 0.620 -0.009 RESID 99 (Y): -1.448 0.079 -1.753 0.210 0.426 0.471 RESID 100 (E): -2.702 0.403 -1.158 -0.028 0.771 -0.908 RESID 101 (S): -4.762 0.241 0.428 -0.518 1.359 -0.276 RESID 102 (E): -1.513 0.110 ----- 0.128 0.135 0.530 RESID 103 (K): -1.140 -0.145 -1.440 0.251 -0.069 -0.008 RESID 104 (D): -0.205 0.146 -0.506 1.592 -0.182 0.098 RESID 105 (E): 6.739 -0.064 ----- 0.591 0.711 -0.106 RESID 106 (D): 2.949 -0.476 -1.185 -1.048 -1.140 1.314 RESID 107 (G): -0.305 ----- ----- -0.832 ----- -0.585 RESID 108 (F): 5.690 -0.418 4.525 3.582 -1.472 2.066 RESID 109 (L): -0.535 0.380 ----- -0.919 1.151 -0.724 RESID 110 (Y): 4.595 -0.189 ----- 1.591 -1.321 0.984 RESID 111 (M): -1.876 0.351 ----- -0.123 1.569 0.125 RESID 112 (V): -4.392 1.244 1.296 -2.856 4.519 -0.385 RESID 113 (Y): -10.931 0.780 -0.271 -1.917 4.016 -0.922 RESID 114 (A): -9.521 0.036 -0.052 0.498 2.329 -0.509 RESID 115 (S): 1.577 -0.132 -1.152 -1.135 0.230 0.851 RESID 116 (Q): 1.111 0.243 -0.562 -0.107 1.550 -0.198 RESID 117 (E): 0.969 -0.444 0.051 -0.241 0.282 -0.158 RESID 118 (T): -0.019 -0.263 0.416 -0.825 -0.798 -0.231 RESID 119 (F): -0.120 -0.306 1.182 -1.142 -2.637 -0.281 DATA CS_STAT_INFO N RMS: 3.411 ppm Count: 112 Average Difference: -0.150 +/- 3.423 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 121 Average Difference: -0.024 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 2.066 ppm Count: 73 Average Difference: 0.630 +/- 1.981 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 118 Average Difference: 0.118 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 115 Average Difference: -0.396 +/- 1.391 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 112 Average Difference: -0.012 +/- 0.550 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 4.477 -0.053 RESID 2 (P): C 176.917 176.917 176.036 0.881 RESID 2 (P): CA 63.418 63.418 63.706 -0.288 RESID 2 (P): CB 32.160 32.160 31.964 0.196 RESID 3 (S): N 116.273 116.273 118.592 -2.319 RESID 3 (S): HA 4.389 4.389 4.649 -0.260 RESID 3 (S): C 174.762 174.762 175.183 -0.421 RESID 3 (S): CA 58.472 58.472 56.719 1.753 RESID 3 (S): CB 63.913 63.913 64.358 -0.445 RESID 3 (S): H 8.366 8.366 8.137 0.229 RESID 4 (E): N 123.959 123.959 120.193 3.766 RESID 4 (E): HA 4.289 4.289 4.311 -0.022 RESID 4 (E): C 176.545 176.545 176.991 -0.446 RESID 4 (E): CA 56.785 56.785 58.529 -1.744 RESID 4 (E): CB 30.200 30.200 29.934 0.266 RESID 4 (E): H 8.513 8.513 8.659 -0.146 RESID 5 (K): N 122.165 122.165 119.209 2.956 RESID 5 (K): HA 4.508 4.508 4.371 0.137 RESID 5 (K): C 177.178 177.178 176.236 0.942 RESID 5 (K): CA 56.000 56.000 55.658 0.341 RESID 5 (K): CB 34.758 34.758 32.936 1.822 RESID 5 (K): H 8.198 8.198 7.551 0.647 RESID 6 (T): N 115.586 115.586 113.702 1.884 RESID 6 (T): HA 4.426 4.426 4.219 0.207 RESID 6 (T): C 175.570 175.570 176.271 -0.701 RESID 6 (T): CA 61.120 61.120 61.288 -0.168 RESID 6 (T): CB 69.871 69.871 69.891 -0.020 RESID 6 (T): H 8.423 8.423 8.067 0.356 RESID 7 (F): N 126.100 126.100 118.401 7.699 RESID 7 (F): HA 3.935 3.935 4.406 -0.471 RESID 7 (F): CA 63.687 63.687 58.560 5.127 RESID 7 (F): CB 39.656 39.656 37.709 1.946 RESID 7 (F): H 10.276 10.276 8.380 1.896 RESID 8 (K): N 115.026 115.026 122.605 -7.579 RESID 8 (K): HA 3.800 3.800 4.371 -0.571 RESID 8 (K): CA 59.944 59.944 57.622 2.322 RESID 8 (K): CB 33.852 33.852 31.886 1.966 RESID 8 (K): H 8.707 8.707 7.336 1.371 RESID 9 (Q): N 113.774 113.774 116.909 -3.135 RESID 9 (Q): HA 4.178 4.178 4.120 0.058 RESID 9 (Q): C 173.193 173.193 177.244 -4.051 RESID 9 (Q): CA 56.741 56.741 57.774 -1.033 RESID 9 (Q): CB 30.065 30.065 29.217 0.848 RESID 9 (Q): H 7.343 7.343 7.679 -0.336 RESID 10 (R): N 119.156 119.156 116.824 2.332 RESID 10 (R): HA 4.248 4.248 4.492 -0.244 RESID 10 (R): CA 57.555 57.555 56.479 1.076 RESID 10 (R): CB 31.771 31.771 32.668 -0.897 RESID 10 (R): H 7.912 7.912 8.039 -0.127 RESID 11 (R): N 120.777 120.777 120.376 0.401 RESID 11 (R): HA 4.685 4.685 5.032 -0.347 RESID 11 (R): CA 53.161 53.161 54.514 -1.353 RESID 11 (R): CB 32.773 32.773 32.222 0.551 RESID 11 (R): H 7.341 7.341 8.473 -1.132 RESID 12 (T): N 116.696 116.696 111.213 5.483 RESID 12 (T): HA 4.358 4.358 4.869 -0.511 RESID 12 (T): C 175.056 175.056 175.478 -0.422 RESID 12 (T): CA 61.795 61.795 59.138 2.657 RESID 12 (T): CB 71.050 71.050 72.005 -0.955 RESID 12 (T): H 8.855 8.855 8.090 0.765 RESID 13 (F): N 123.894 123.894 122.297 1.597 RESID 13 (F): HA 4.043 4.043 4.147 -0.104 RESID 13 (F): C 176.234 176.234 176.637 -0.403 RESID 13 (F): CA 62.947 62.947 62.661 0.286 RESID 13 (F): CB 39.571 39.571 39.540 0.031 RESID 13 (F): H 9.221 9.221 8.982 0.239 RESID 14 (E): N 116.516 116.516 117.439 -0.923 RESID 14 (E): HA 3.812 3.812 3.869 -0.057 RESID 14 (E): CA 60.699 60.699 59.740 0.959 RESID 14 (E): CB 28.943 28.943 28.832 0.111 RESID 14 (E): H 9.002 9.002 8.901 0.101 RESID 15 (Q): N 119.291 119.291 119.143 0.148 RESID 15 (Q): HA 4.024 4.024 4.072 -0.048 RESID 15 (Q): C 175.263 175.263 178.811 -3.548 RESID 15 (Q): CA 58.800 58.800 58.935 -0.135 RESID 15 (Q): CB 29.300 29.300 28.742 0.557 RESID 15 (Q): H 7.706 7.706 7.650 0.056 RESID 16 (R): N 122.883 122.883 120.076 2.807 RESID 16 (R): HA 4.235 4.235 4.071 0.164 RESID 16 (R): CA 61.660 61.660 59.580 2.080 RESID 16 (R): CB 30.877 30.877 30.154 0.723 RESID 16 (R): H 8.567 8.567 8.482 0.085 RESID 17 (V): N 118.523 118.523 121.081 -2.558 RESID 17 (V): HA 3.865 3.865 3.690 0.175 RESID 17 (V): C 174.213 174.213 178.178 -3.965 RESID 17 (V): CA 65.550 65.550 66.481 -0.931 RESID 17 (V): CB 32.171 32.171 31.559 0.612 RESID 17 (V): H 8.430 8.430 8.320 0.110 RESID 18 (E): N 120.170 120.170 120.016 0.154 RESID 18 (E): HA 4.212 4.212 3.846 0.366 RESID 18 (E): C 175.758 175.758 178.628 -2.870 RESID 18 (E): CA 58.488 58.488 59.957 -1.469 RESID 18 (E): CB 29.360 29.360 29.345 0.015 RESID 18 (E): H 7.423 7.423 8.167 -0.744 RESID 19 (D): N 121.273 121.273 120.182 1.091 RESID 19 (D): HA 4.384 4.384 4.345 0.039 RESID 19 (D): C 177.016 177.016 178.481 -1.465 RESID 19 (D): CA 56.900 56.900 57.438 -0.538 RESID 19 (D): CB 41.884 41.884 40.868 1.016 RESID 19 (D): H 7.955 7.955 8.271 -0.316 RESID 20 (V): N 119.523 119.523 120.439 -0.916 RESID 20 (V): HA 3.232 3.232 3.447 -0.215 RESID 20 (V): C 173.876 173.876 177.875 -3.999 RESID 20 (V): CA 66.128 66.128 65.872 0.256 RESID 20 (V): CB 31.099 31.099 31.473 -0.374 RESID 20 (V): H 7.818 7.818 8.333 -0.515 RESID 21 (R): N 120.310 120.310 119.095 1.215 RESID 21 (R): HA 3.803 3.803 3.970 -0.167 RESID 21 (R): CA 59.934 59.934 58.414 1.520 RESID 21 (R): CB 30.076 30.076 29.796 0.280 RESID 21 (R): H 8.037 8.037 7.912 0.125 RESID 22 (L): N 118.660 118.660 121.149 -2.489 RESID 22 (L): HA 4.094 4.094 3.993 0.101 RESID 22 (L): C 177.626 177.626 179.286 -1.660 RESID 22 (L): CA 57.738 57.738 58.206 -0.469 RESID 22 (L): CB 42.222 42.222 41.733 0.488 RESID 22 (L): H 8.050 8.050 8.366 -0.316 RESID 23 (I): N 122.825 122.825 119.634 3.191 RESID 23 (I): HA 4.122 4.122 3.651 0.471 RESID 23 (I): C 176.226 176.226 177.929 -1.703 RESID 23 (I): CA 61.243 61.243 64.621 -3.378 RESID 23 (I): CB 38.268 38.268 37.456 0.812 RESID 23 (I): H 8.390 8.390 8.575 -0.185 RESID 24 (R): N 122.365 122.365 119.367 2.998 RESID 24 (R): HA 4.017 4.017 4.040 -0.023 RESID 24 (R): CA 57.684 57.684 58.264 -0.580 RESID 24 (R): CB 28.817 28.817 29.819 -1.002 RESID 24 (R): H 8.540 8.540 8.132 0.408 RESID 25 (E): N 118.383 118.383 118.276 0.107 RESID 25 (E): HA 4.044 4.044 4.059 -0.015 RESID 25 (E): CA 58.680 58.680 58.613 0.067 RESID 25 (E): CB 29.850 29.850 29.833 0.017 RESID 25 (E): H 7.287 7.287 7.666 -0.379 RESID 26 (Q): N 117.165 117.165 116.674 0.491 RESID 26 (Q): HA 3.948 3.948 4.009 -0.061 RESID 26 (Q): C 176.221 176.221 176.858 -0.637 RESID 26 (Q): CA 57.638 57.638 57.390 0.248 RESID 26 (Q): CB 30.320 30.320 29.367 0.953 RESID 26 (Q): H 7.423 7.423 8.073 -0.650 RESID 27 (H): N 117.140 117.140 117.555 -0.415 RESID 27 (H): HA 4.866 4.866 5.016 -0.150 RESID 27 (H): CA 53.305 53.305 52.543 0.762 RESID 27 (H): CB 30.917 30.917 29.339 1.578 RESID 27 (H): H 8.254 8.254 8.183 0.071 RESID 28 (P): HA 4.609 4.609 4.416 0.193 RESID 28 (P): CA 64.881 64.881 65.197 -0.316 RESID 28 (P): CB 32.554 32.554 32.174 0.380 RESID 29 (T): N 107.339 107.339 108.259 -0.920 RESID 29 (T): HA 4.644 4.644 4.229 0.415 RESID 29 (T): C 172.933 172.933 174.424 -1.491 RESID 29 (T): CA 60.600 60.600 63.063 -2.463 RESID 29 (T): CB 68.520 68.520 68.333 0.187 RESID 29 (T): H 7.764 7.764 8.501 -0.737 RESID 30 (K): N 118.273 118.273 121.536 -3.263 RESID 30 (K): HA 4.926 4.926 4.754 0.172 RESID 30 (K): C 175.010 175.010 174.845 0.165 RESID 30 (K): CA 53.740 53.740 56.055 -2.315 RESID 30 (K): CB 36.445 36.445 34.130 2.315 RESID 30 (K): H 7.478 7.478 7.679 -0.201 RESID 31 (I): N 123.498 123.498 120.978 2.520 RESID 31 (I): HA 4.139 4.139 4.248 -0.109 RESID 31 (I): CA 54.669 54.669 56.110 -1.441 RESID 31 (I): CB 38.427 38.427 39.673 -1.246 RESID 31 (I): H 9.235 9.235 8.735 0.500 RESID 32 (P): HA 5.212 5.212 4.665 0.547 RESID 32 (P): C 174.832 174.832 175.727 -0.895 RESID 32 (P): CA 61.678 61.678 61.895 -0.217 RESID 32 (P): CB 30.993 30.993 31.462 -0.469 RESID 33 (V): N 124.964 124.964 125.019 -0.055 RESID 33 (V): HA 5.234 5.234 5.006 0.228 RESID 33 (V): CA 59.611 59.611 61.396 -1.785 RESID 33 (V): CB 35.711 35.711 36.500 -0.789 RESID 33 (V): H 9.289 9.289 9.195 0.094 RESID 34 (I): N 127.908 127.908 124.378 3.530 RESID 34 (I): HA 4.742 4.742 4.712 0.030 RESID 34 (I): CA 56.330 56.330 59.946 -3.616 RESID 34 (I): CB 36.629 36.629 41.586 -4.957 RESID 34 (I): H 8.594 8.594 8.819 -0.225 RESID 35 (I): N 125.405 125.405 127.199 -1.794 RESID 35 (I): HA 4.879 4.879 5.376 -0.497 RESID 35 (I): C 176.126 176.126 173.917 2.209 RESID 35 (I): CA 60.923 60.923 58.954 1.969 RESID 35 (I): CB 38.968 38.968 41.343 -2.375 RESID 35 (I): H 8.545 8.545 9.150 -0.605 RESID 36 (E): N 124.153 124.153 127.671 -3.518 RESID 36 (E): HA 4.789 4.789 4.881 -0.092 RESID 36 (E): C 173.645 173.645 174.886 -1.241 RESID 36 (E): CA 54.282 54.282 54.861 -0.579 RESID 36 (E): CB 35.401 35.401 34.335 1.066 RESID 36 (E): H 8.363 8.363 8.844 -0.481 RESID 37 (R): N 123.957 123.957 128.793 -4.836 RESID 37 (R): HA 2.804 2.804 4.403 -1.599 RESID 37 (R): C 176.456 176.456 176.246 0.210 RESID 37 (R): CA 56.120 56.120 56.874 -0.754 RESID 37 (R): CB 31.500 31.500 30.897 0.603 RESID 37 (R): H 8.853 8.853 8.928 -0.075 RESID 38 (Y): N 129.636 129.636 126.998 2.638 RESID 38 (Y): HA 4.311 4.311 4.399 -0.088 RESID 38 (Y): CA 57.907 57.907 59.247 -1.340 RESID 38 (Y): CB 39.567 39.567 39.337 0.230 RESID 38 (Y): H 8.663 8.663 8.490 0.173 RESID 39 (K): N 130.772 130.772 127.794 2.978 RESID 39 (K): HA 3.848 3.848 3.861 -0.013 RESID 39 (K): CA 58.986 58.986 58.290 0.696 RESID 39 (K): CB 31.777 31.777 32.057 -0.280 RESID 39 (K): H 8.389 8.389 8.578 -0.189 RESID 40 (G): N 106.013 106.013 105.237 0.776 RESID 40 (G): C 173.407 173.407 173.986 -0.579 RESID 40 (G): CA 44.796 44.796 44.753 0.043 RESID 40 (G): H 5.643 5.643 6.905 -1.262 RESID 41 (E): N 123.519 123.519 118.329 5.190 RESID 41 (E): HA 4.265 4.265 4.305 -0.040 RESID 41 (E): C 176.231 176.231 175.602 0.629 RESID 41 (E): CA 56.365 56.365 55.624 0.741 RESID 41 (E): CB 31.077 31.077 31.567 -0.490 RESID 41 (E): H 7.464 7.464 6.596 0.868 RESID 42 (K): N 124.405 124.405 126.829 -2.424 RESID 42 (K): HA 4.669 4.669 4.213 0.456 RESID 42 (K): C 177.170 177.170 176.295 0.875 RESID 42 (K): CA 55.750 55.750 56.088 -0.338 RESID 42 (K): CB 34.929 34.929 30.025 4.904 RESID 42 (K): H 8.895 8.895 8.603 0.292 RESID 43 (Q): N 119.903 119.903 118.970 0.933 RESID 43 (Q): HA 4.541 4.541 4.110 0.431 RESID 43 (Q): C 177.260 177.260 176.373 0.887 RESID 43 (Q): CA 57.566 57.566 57.604 -0.038 RESID 43 (Q): CB 30.620 30.620 29.398 1.222 RESID 43 (Q): H 8.459 8.459 7.972 0.487 RESID 44 (L): N 121.272 121.272 119.380 1.892 RESID 44 (L): HA 4.726 4.726 4.769 -0.043 RESID 44 (L): CA 53.165 53.165 51.852 1.313 RESID 44 (L): CB 43.444 43.444 42.167 1.277 RESID 44 (L): H 9.002 9.002 7.896 1.106 RESID 45 (P): HA 4.722 4.722 4.372 0.350 RESID 45 (P): CA 62.169 62.169 63.758 -1.589 RESID 45 (P): CB 32.722 32.722 32.128 0.594 RESID 46 (V): N 118.403 118.403 123.315 -4.912 RESID 46 (V): HA 4.009 4.009 4.105 -0.096 RESID 46 (V): C 173.416 173.416 175.995 -2.579 RESID 46 (V): CA 62.413 62.413 61.995 0.418 RESID 46 (V): CB 33.087 33.087 30.014 3.073 RESID 46 (V): H 8.349 8.349 8.474 -0.125 RESID 47 (L): N 128.653 128.653 121.861 6.792 RESID 47 (L): HA 4.452 4.452 4.162 0.290 RESID 47 (L): CA 54.758 54.758 55.407 -0.649 RESID 47 (L): CB 44.076 44.076 42.485 1.591 RESID 47 (L): H 8.064 8.064 7.335 0.729 RESID 48 (D): N 121.042 121.042 118.392 2.650 RESID 48 (D): HA 4.347 4.347 4.782 -0.435 RESID 48 (D): CA 55.600 55.600 52.801 2.799 RESID 48 (D): CB 40.407 40.407 39.401 1.006 RESID 48 (D): H 8.649 8.649 8.645 0.004 RESID 49 (K): N 118.877 118.877 120.808 -1.931 RESID 49 (K): HA 4.541 4.541 4.521 0.020 RESID 49 (K): C 179.744 179.744 176.603 3.141 RESID 49 (K): CA 54.099 54.099 56.108 -2.009 RESID 49 (K): CB 35.378 35.378 31.953 3.425 RESID 49 (K): H 7.287 7.287 7.692 -0.405 RESID 50 (T): N 114.691 114.691 113.390 1.301 RESID 50 (T): HA 4.628 4.628 4.893 -0.265 RESID 50 (T): CA 63.920 63.920 61.488 2.432 RESID 50 (T): CB 71.365 71.365 70.477 0.888 RESID 50 (T): H 8.064 8.064 8.169 -0.105 RESID 51 (K): N 120.273 120.273 123.606 -3.333 RESID 51 (K): HA 4.570 4.570 4.173 0.397 RESID 51 (K): CA 54.997 54.997 56.602 -1.605 RESID 51 (K): CB 32.700 32.700 32.866 -0.166 RESID 51 (K): H 7.192 7.192 8.010 -0.818 RESID 52 (F): N 121.816 121.816 124.935 -3.119 RESID 52 (F): HA 5.503 5.503 4.756 0.747 RESID 52 (F): CA 56.104 56.104 57.094 -0.990 RESID 52 (F): CB 43.188 43.188 43.255 -0.067 RESID 52 (F): H 9.466 9.466 9.083 0.383 RESID 53 (L): N 120.846 120.846 123.016 -2.170 RESID 53 (L): HA 5.135 5.135 5.363 -0.228 RESID 53 (L): C 175.042 175.042 175.718 -0.676 RESID 53 (L): CA 52.916 52.916 53.535 -0.619 RESID 53 (L): CB 45.242 45.242 45.093 0.149 RESID 53 (L): H 8.608 8.608 8.529 0.079 RESID 54 (V): N 123.773 123.773 122.954 0.819 RESID 54 (V): HA 4.755 4.755 4.624 0.131 RESID 54 (V): CA 58.622 58.622 58.457 0.165 RESID 54 (V): CB 35.150 35.150 34.903 0.247 RESID 54 (V): H 8.801 8.801 8.909 -0.108 RESID 55 (P): HA 4.435 4.435 4.585 -0.149 RESID 55 (P): C 176.427 176.427 178.003 -1.576 RESID 55 (P): CA 64.298 64.298 62.873 1.425 RESID 55 (P): CB 32.822 32.822 32.064 0.758 RESID 56 (D): N 121.214 121.214 124.876 -3.662 RESID 56 (D): HA 3.880 3.880 4.292 -0.412 RESID 56 (D): CA 56.742 56.742 57.168 -0.426 RESID 56 (D): CB 40.481 40.481 40.195 0.286 RESID 56 (D): H 8.336 8.336 8.890 -0.554 RESID 57 (H): N 114.277 114.277 117.812 -3.535 RESID 57 (H): HA 4.772 4.772 4.353 0.419 RESID 57 (H): C 174.806 174.806 176.188 -1.382 RESID 57 (H): CA 55.688 55.688 57.887 -2.199 RESID 57 (H): CB 30.450 30.450 29.634 0.816 RESID 57 (H): H 7.464 7.464 8.397 -0.933 RESID 58 (V): N 123.531 123.531 120.699 2.832 RESID 58 (V): HA 3.909 3.909 4.000 -0.091 RESID 58 (V): C 177.148 177.148 175.429 1.719 RESID 58 (V): CA 62.900 62.900 63.149 -0.249 RESID 58 (V): CB 32.320 32.320 32.046 0.274 RESID 58 (V): H 7.261 7.261 7.841 -0.580 RESID 59 (N): N 124.147 124.147 125.598 -1.451 RESID 59 (N): HA 5.174 5.174 4.758 0.416 RESID 59 (N): C 175.176 175.176 176.109 -0.933 RESID 59 (N): CA 51.374 51.374 53.115 -1.741 RESID 59 (N): CB 40.038 40.038 39.219 0.819 RESID 59 (N): H 8.819 8.819 8.814 0.005 RESID 60 (M): N 117.583 117.583 123.479 -5.896 RESID 60 (M): HA 4.425 4.425 4.153 0.272 RESID 60 (M): CA 57.271 57.271 58.766 -1.495 RESID 60 (M): CB 30.063 30.063 32.729 -2.666 RESID 60 (M): H 8.023 8.023 8.794 -0.771 RESID 61 (S): N 115.027 115.027 114.302 0.725 RESID 61 (S): HA 4.138 4.138 4.118 0.020 RESID 61 (S): C 178.809 178.809 176.483 2.326 RESID 61 (S): CA 61.553 61.553 61.380 0.173 RESID 61 (S): CB 62.581 62.581 62.374 0.207 RESID 61 (S): H 8.350 8.350 7.938 0.412 RESID 62 (E): N 123.657 123.657 123.328 0.329 RESID 62 (E): HA 3.979 3.979 4.116 -0.137 RESID 62 (E): C 176.456 176.456 178.329 -1.873 RESID 62 (E): CA 58.726 58.726 58.572 0.155 RESID 62 (E): CB 29.700 29.700 29.682 0.018 RESID 62 (E): H 7.994 7.994 7.733 0.261 RESID 63 (L): N 121.225 121.225 121.630 -0.405 RESID 63 (L): HA 3.949 3.949 3.937 0.012 RESID 63 (L): C 178.113 178.113 178.606 -0.493 RESID 63 (L): CA 57.860 57.860 58.002 -0.142 RESID 63 (L): CB 41.526 41.526 41.788 -0.262 RESID 63 (L): H 8.223 8.223 8.390 -0.167 RESID 64 (I): N 119.273 119.273 119.098 0.175 RESID 64 (I): HA 3.375 3.375 3.503 -0.128 RESID 64 (I): CA 66.723 66.723 66.159 0.563 RESID 64 (I): CB 38.161 38.161 37.636 0.525 RESID 64 (I): H 8.301 8.301 8.321 -0.020 RESID 65 (K): N 119.143 119.143 120.144 -1.001 RESID 65 (K): HA 3.703 3.703 3.828 -0.125 RESID 65 (K): C 173.869 173.869 178.650 -4.781 RESID 65 (K): CA 60.451 60.451 60.049 0.402 RESID 65 (K): CB 32.300 32.300 32.345 -0.045 RESID 65 (K): H 7.300 7.300 7.879 -0.579 RESID 66 (I): N 120.527 120.527 121.132 -0.605 RESID 66 (I): HA 3.541 3.541 3.758 -0.217 RESID 66 (I): C 176.459 176.459 177.655 -1.196 RESID 66 (I): CA 65.290 65.290 64.152 1.138 RESID 66 (I): CB 38.254 38.254 37.778 0.476 RESID 66 (I): H 8.048 8.048 7.884 0.164 RESID 67 (I): N 121.527 121.527 121.048 0.479 RESID 67 (I): HA 3.336 3.336 3.497 -0.161 RESID 67 (I): C 178.102 178.102 177.968 0.134 RESID 67 (I): CA 63.952 63.952 64.163 -0.211 RESID 67 (I): CB 35.891 35.891 36.346 -0.455 RESID 67 (I): H 8.308 8.308 8.218 0.090 RESID 68 (R): N 119.384 119.384 119.900 -0.516 RESID 68 (R): HA 2.970 2.970 3.203 -0.233 RESID 68 (R): C 172.723 172.723 178.012 -5.289 RESID 68 (R): CA 60.704 60.704 59.777 0.927 RESID 68 (R): CB 30.320 30.320 29.794 0.526 RESID 68 (R): H 8.336 8.336 8.307 0.029 RESID 69 (R): N 117.648 117.648 118.712 -1.064 RESID 69 (R): HA 4.138 4.138 3.931 0.207 RESID 69 (R): C 172.480 172.480 179.152 -6.672 RESID 69 (R): CA 58.645 58.645 59.345 -0.700 RESID 69 (R): CB 29.779 29.779 30.010 -0.231 RESID 69 (R): H 7.432 7.432 7.885 -0.453 RESID 70 (R): N 124.006 124.006 119.982 4.024 RESID 70 (R): HA 4.074 4.074 4.083 -0.009 RESID 70 (R): C 178.799 178.799 178.102 0.697 RESID 70 (R): CA 58.385 58.385 58.734 -0.349 RESID 70 (R): CB 30.043 30.043 30.179 -0.136 RESID 70 (R): H 8.212 8.212 8.139 0.073 RESID 71 (L): N 117.764 117.764 117.310 0.454 RESID 71 (L): HA 4.085 4.085 4.166 -0.081 RESID 71 (L): CA 55.063 55.063 54.938 0.125 RESID 71 (L): CB 43.100 43.100 41.982 1.118 RESID 71 (L): H 7.750 7.750 7.820 -0.070 RESID 72 (Q): N 115.522 115.522 112.674 2.848 RESID 72 (Q): HA 3.839 3.839 3.946 -0.107 RESID 72 (Q): C 175.744 175.744 175.426 0.318 RESID 72 (Q): CA 56.409 56.409 56.525 -0.116 RESID 72 (Q): CB 25.959 25.959 25.878 0.081 RESID 72 (Q): H 7.751 7.751 7.674 0.077 RESID 73 (L): N 115.900 115.900 120.212 -4.312 RESID 73 (L): HA 4.254 4.254 4.424 -0.170 RESID 73 (L): C 178.568 178.568 176.416 2.152 RESID 73 (L): CA 54.468 54.468 53.947 0.521 RESID 73 (L): CB 42.050 42.050 40.534 1.516 RESID 73 (L): H 7.573 7.573 7.804 -0.231 RESID 74 (N): N 122.154 122.154 124.480 -2.326 RESID 74 (N): HA 4.684 4.684 4.592 0.092 RESID 74 (N): C 174.122 174.122 176.655 -2.533 RESID 74 (N): CA 52.724 52.724 53.310 -0.586 RESID 74 (N): CB 39.579 39.579 39.232 0.347 RESID 74 (N): H 8.949 8.949 8.082 0.867 RESID 75 (A): N 124.274 124.274 123.256 1.018 RESID 75 (A): HA 3.972 3.972 4.047 -0.075 RESID 75 (A): C 178.113 178.113 178.830 -0.717 RESID 75 (A): CA 54.900 54.900 54.925 -0.025 RESID 75 (A): CB 18.708 18.708 18.678 0.030 RESID 75 (A): H 8.690 8.690 8.600 0.090 RESID 76 (N): N 112.911 112.911 114.608 -1.697 RESID 76 (N): HA 4.589 4.589 4.620 -0.031 RESID 76 (N): C 175.515 175.515 175.576 -0.061 RESID 76 (N): CA 53.276 53.276 54.078 -0.801 RESID 76 (N): CB 38.343 38.343 38.641 -0.298 RESID 76 (N): H 8.340 8.340 8.130 0.210 RESID 77 (Q): N 121.144 121.144 120.503 0.641 RESID 77 (Q): HA 4.287 4.287 4.396 -0.109 RESID 77 (Q): C 175.053 175.053 175.074 -0.021 RESID 77 (Q): CA 55.856 55.856 55.157 0.699 RESID 77 (Q): CB 30.320 30.320 29.668 0.652 RESID 77 (Q): H 7.546 7.546 7.609 -0.063 RESID 78 (A): N 131.146 131.146 129.768 1.378 RESID 78 (A): HA 4.179 4.179 4.353 -0.174 RESID 78 (A): C 176.453 176.453 176.349 0.104 RESID 78 (A): CA 52.852 52.852 52.851 0.001 RESID 78 (A): CB 20.074 20.074 19.598 0.476 RESID 78 (A): H 8.730 8.730 8.543 0.187 RESID 79 (F): N 119.860 119.860 122.556 -2.696 RESID 79 (F): HA 4.453 4.453 4.902 -0.449 RESID 79 (F): C 171.834 171.834 173.170 -1.336 RESID 79 (F): CA 59.115 59.115 57.299 1.816 RESID 79 (F): CB 42.246 42.246 42.189 0.057 RESID 79 (F): H 7.601 7.601 8.044 -0.443 RESID 80 (F): N 126.800 126.800 126.042 0.758 RESID 80 (F): HA 4.396 4.396 4.488 -0.092 RESID 80 (F): C 173.169 173.169 173.102 0.067 RESID 80 (F): CA 56.859 56.859 56.499 0.360 RESID 80 (F): CB 41.946 41.946 42.848 -0.902 RESID 80 (F): H 8.504 8.504 8.960 -0.456 RESID 81 (L): N 122.590 122.590 125.966 -3.376 RESID 81 (L): HA 4.902 4.902 4.842 0.060 RESID 81 (L): CA 53.108 53.108 53.518 -0.410 RESID 81 (L): CB 45.781 45.781 43.438 2.343 RESID 81 (L): H 8.159 8.159 8.493 -0.334 RESID 82 (L): N 126.414 126.414 128.467 -2.053 RESID 82 (L): HA 4.807 4.807 5.010 -0.203 RESID 82 (L): C 174.204 174.204 176.327 -2.123 RESID 82 (L): CA 54.200 54.200 53.512 0.688 RESID 82 (L): CB 43.650 43.650 42.624 1.026 RESID 82 (L): H 9.347 9.347 9.225 0.122 RESID 83 (V): N 123.910 123.910 127.043 -3.133 RESID 83 (V): HA 4.466 4.466 4.221 0.245 RESID 83 (V): C 175.891 175.891 176.556 -0.665 RESID 83 (V): CA 61.339 61.339 63.635 -2.296 RESID 83 (V): CB 34.013 34.013 31.853 2.160 RESID 83 (V): H 8.676 8.676 8.562 0.114 RESID 84 (N): N 127.149 127.149 127.574 -0.425 RESID 84 (N): HA 4.384 4.384 4.412 -0.028 RESID 84 (N): CA 54.494 54.494 54.391 0.103 RESID 84 (N): CB 37.933 37.933 36.654 1.279 RESID 84 (N): H 9.630 9.630 9.149 0.481 RESID 85 (G): N 101.905 101.905 104.298 -2.393 RESID 85 (G): C 175.112 175.112 173.871 1.241 RESID 85 (G): CA 45.624 45.624 45.354 0.270 RESID 85 (G): H 8.670 8.670 7.922 0.748 RESID 86 (H): N 117.905 117.905 122.223 -4.318 RESID 86 (H): HA 5.039 5.039 4.883 0.156 RESID 86 (H): CA 53.890 53.890 55.296 -1.406 RESID 86 (H): CB 30.888 30.888 31.668 -0.780 RESID 86 (H): H 7.927 7.927 8.070 -0.143 RESID 87 (S): N 118.646 118.646 121.572 -2.926 RESID 87 (S): HA 4.397 4.397 4.302 0.095 RESID 87 (S): C 175.275 175.275 174.395 0.880 RESID 87 (S): CA 58.414 58.414 58.904 -0.490 RESID 87 (S): CB 63.772 63.772 63.741 0.031 RESID 87 (S): H 8.927 8.927 8.994 -0.067 RESID 88 (M): N 126.013 126.013 128.146 -2.133 RESID 88 (M): HA 4.851 4.851 4.642 0.209 RESID 88 (M): C 178.796 178.796 176.468 2.328 RESID 88 (M): CA 54.727 54.727 53.829 0.898 RESID 88 (M): CB 33.309 33.309 33.072 0.237 RESID 88 (M): H 9.088 9.088 9.050 0.038 RESID 89 (V): N 121.153 121.153 120.644 0.509 RESID 89 (V): HA 4.057 4.057 3.555 0.502 RESID 89 (V): C 176.695 176.695 176.973 -0.278 RESID 89 (V): CA 63.592 63.592 66.168 -2.576 RESID 89 (V): CB 32.422 32.422 31.058 1.363 RESID 89 (V): H 8.144 8.144 7.323 0.821 RESID 90 (S): N 116.778 116.778 110.967 5.811 RESID 90 (S): HA 4.561 4.561 4.381 0.180 RESID 90 (S): C 173.898 173.898 174.764 -0.866 RESID 90 (S): CA 57.895 57.895 57.958 -0.063 RESID 90 (S): CB 63.133 63.133 63.315 -0.182 RESID 90 (S): H 8.322 8.322 7.971 0.351 RESID 91 (V): N 120.735 120.735 124.490 -3.755 RESID 91 (V): HA 4.286 4.286 4.122 0.164 RESID 91 (V): CA 62.846 62.846 62.221 0.625 RESID 91 (V): CB 32.069 32.069 31.601 0.468 RESID 91 (V): H 8.036 8.036 7.624 0.412 RESID 92 (S): N 118.146 118.146 122.121 -3.975 RESID 92 (S): HA 4.549 4.549 4.400 0.149 RESID 92 (S): CA 57.813 57.813 58.644 -0.831 RESID 92 (S): CB 63.488 63.488 63.159 0.329 RESID 92 (S): H 8.470 8.470 8.853 -0.383 RESID 93 (T): N 119.747 119.747 119.356 0.391 RESID 93 (T): HA 4.467 4.467 4.279 0.188 RESID 93 (T): CA 61.005 61.005 62.292 -1.287 RESID 93 (T): CB 70.592 70.592 68.468 2.124 RESID 93 (T): H 7.382 7.382 7.817 -0.435 RESID 94 (P): HA 4.424 4.424 4.402 0.022 RESID 94 (P): CA 63.060 63.060 63.418 -0.358 RESID 94 (P): CB 32.798 32.798 32.192 0.606 RESID 95 (I): N 124.894 124.894 124.629 0.265 RESID 95 (I): HA 3.984 3.984 3.875 0.109 RESID 95 (I): CA 63.963 63.963 62.663 1.300 RESID 95 (I): CB 38.200 38.200 38.288 -0.088 RESID 95 (I): H 9.358 9.358 8.774 0.584 RESID 96 (S): N 117.523 117.523 115.864 1.659 RESID 96 (S): HA 4.004 4.004 4.153 -0.149 RESID 96 (S): CA 61.700 61.700 61.935 -0.235 RESID 96 (S): CB 61.400 61.400 62.681 -1.281 RESID 96 (S): H 8.202 8.202 8.285 -0.083 RESID 97 (E): N 123.657 123.657 122.368 1.289 RESID 97 (E): HA 4.282 4.282 4.215 0.067 RESID 97 (E): CA 58.700 58.700 58.867 -0.167 RESID 97 (E): CB 29.800 29.800 29.341 0.459 RESID 97 (E): H 7.301 7.301 7.732 -0.431 RESID 98 (V): N 121.907 121.907 120.200 1.707 RESID 98 (V): HA 3.797 3.797 3.734 0.063 RESID 98 (V): CA 65.949 65.949 66.621 -0.672 RESID 98 (V): CB 32.186 32.186 31.301 0.885 RESID 98 (V): H 7.410 7.410 7.987 -0.577 RESID 99 (Y): N 119.526 119.526 121.551 -2.025 RESID 99 (Y): HA 4.016 4.016 3.991 0.025 RESID 99 (Y): C 175.741 175.741 177.540 -1.799 RESID 99 (Y): CA 62.229 62.229 62.013 0.216 RESID 99 (Y): CB 38.967 38.967 38.425 0.542 RESID 99 (Y): H 9.071 9.071 8.541 0.530 RESID 100 (E): N 114.405 114.405 117.011 -2.606 RESID 100 (E): HA 3.850 3.850 3.688 0.162 RESID 100 (E): C 178.094 178.094 177.903 0.191 RESID 100 (E): CA 58.920 58.920 58.595 0.325 RESID 100 (E): CB 29.481 29.481 29.026 0.455 RESID 100 (E): H 7.342 7.342 8.450 -1.108 RESID 101 (S): N 109.656 109.656 112.459 -2.803 RESID 101 (S): HA 4.529 4.529 4.405 0.124 RESID 101 (S): C 176.681 176.681 175.829 0.852 RESID 101 (S): CA 60.313 60.313 59.825 0.488 RESID 101 (S): CB 64.703 64.703 64.202 0.501 RESID 101 (S): H 7.410 7.410 7.599 -0.189 RESID 102 (E): N 117.283 117.283 118.607 -1.324 RESID 102 (E): HA 4.721 4.721 4.609 0.112 RESID 102 (E): CA 55.592 55.592 55.273 0.319 RESID 102 (E): CB 30.564 30.564 30.885 -0.321 RESID 102 (E): H 8.500 8.500 8.074 0.426 RESID 103 (K): N 118.772 118.772 122.089 -3.317 RESID 103 (K): HA 4.179 4.179 4.187 -0.008 RESID 103 (K): C 175.032 175.032 176.405 -1.373 RESID 103 (K): CA 57.154 57.154 57.467 -0.313 RESID 103 (K): CB 32.238 32.238 32.467 -0.229 RESID 103 (K): H 7.777 7.777 7.752 0.025 RESID 104 (D): N 124.024 124.024 127.366 -3.342 RESID 104 (D): HA 5.032 5.032 4.763 0.269 RESID 104 (D): C 177.548 177.548 178.212 -0.664 RESID 104 (D): CA 53.882 53.882 52.937 0.945 RESID 104 (D): CB 43.420 43.420 42.955 0.465 RESID 104 (D): H 9.030 9.030 8.959 0.071 RESID 105 (E): N 125.669 125.669 119.131 6.538 RESID 105 (E): HA 4.179 4.179 4.175 0.004 RESID 105 (E): CA 59.526 59.526 58.965 0.561 RESID 105 (E): CB 30.036 30.036 29.396 0.640 RESID 105 (E): H 8.894 8.894 8.942 -0.048 RESID 106 (D): N 119.257 119.257 114.844 4.413 RESID 106 (D): HA 4.180 4.180 4.500 -0.320 RESID 106 (D): C 176.018 176.018 176.815 -0.797 RESID 106 (D): CA 54.750 54.750 53.583 1.167 RESID 106 (D): CB 40.250 40.250 40.182 0.068 RESID 106 (D): H 9.838 9.838 8.345 1.493 RESID 107 (G): N 106.307 106.307 107.342 -1.035 RESID 107 (G): CA 45.125 45.125 45.580 -0.455 RESID 107 (G): H 7.945 7.945 8.156 -0.211 RESID 108 (F): N 124.389 124.389 119.262 5.127 RESID 108 (F): HA 4.670 4.670 4.658 0.012 RESID 108 (F): C 179.501 179.501 174.991 4.510 RESID 108 (F): CA 60.288 60.288 58.128 2.160 RESID 108 (F): CB 40.506 40.506 40.888 -0.382 RESID 108 (F): H 9.739 9.739 8.597 1.142 RESID 109 (L): N 120.814 120.814 124.459 -3.645 RESID 109 (L): HA 5.038 5.038 4.824 0.214 RESID 109 (L): CA 53.479 53.479 53.899 -0.420 RESID 109 (L): CB 45.197 45.197 42.428 2.769 RESID 109 (L): H 7.968 7.968 8.731 -0.763 RESID 110 (Y): N 127.403 127.403 127.745 -0.342 RESID 110 (Y): HA 4.907 4.907 4.863 0.044 RESID 110 (Y): CA 59.259 59.259 58.861 0.398 RESID 110 (Y): CB 39.469 39.469 39.641 -0.172 RESID 110 (Y): H 9.349 9.349 8.527 0.822 RESID 111 (M): N 120.344 120.344 122.295 -1.951 RESID 111 (M): HA 5.543 5.543 5.145 0.398 RESID 111 (M): CA 54.341 54.341 54.690 -0.349 RESID 111 (M): CB 36.894 36.894 35.451 1.443 RESID 111 (M): H 9.575 9.575 9.191 0.384 RESID 112 (V): N 121.026 121.026 123.765 -2.739 RESID 112 (V): HA 5.938 5.938 4.888 1.050 RESID 112 (V): C 176.696 176.696 175.232 1.464 RESID 112 (V): CA 59.068 59.068 61.297 -2.229 RESID 112 (V): CB 36.180 36.180 33.051 3.129 RESID 112 (V): H 8.730 8.730 9.110 -0.380 RESID 113 (Y): N 119.995 119.995 129.649 -9.654 RESID 113 (Y): HA 6.143 6.143 5.661 0.482 RESID 113 (Y): C 173.533 173.533 173.273 0.260 RESID 113 (Y): CA 54.165 54.165 55.269 -1.104 RESID 113 (Y): CB 43.667 43.667 40.569 3.098 RESID 113 (Y): H 8.172 8.172 9.130 -0.958 RESID 114 (A): N 120.454 120.454 129.692 -9.238 RESID 114 (A): HA 4.750 4.750 4.709 0.041 RESID 114 (A): C 176.007 176.007 175.467 0.540 RESID 114 (A): CA 51.356 51.356 51.366 -0.010 RESID 114 (A): CB 24.623 24.623 21.996 2.627 RESID 114 (A): H 8.499 8.499 8.868 -0.369 RESID 115 (S): N 115.279 115.279 114.158 1.121 RESID 115 (S): HA 4.505 4.505 4.547 -0.042 RESID 115 (S): C 172.860 172.860 173.492 -0.632 RESID 115 (S): CA 58.837 58.837 59.432 -0.595 RESID 115 (S): CB 63.798 63.798 63.127 0.671 RESID 115 (S): H 9.823 9.823 8.815 1.008 RESID 116 (Q): N 117.398 117.398 116.388 1.010 RESID 116 (Q): HA 4.453 4.453 3.661 0.792 RESID 116 (Q): C 173.181 173.181 173.151 0.030 RESID 116 (Q): CA 54.024 54.024 54.282 -0.258 RESID 116 (Q): CB 32.179 32.179 29.095 3.084 RESID 116 (Q): H 7.165 7.165 7.143 0.022 RESID 117 (E): N 118.885 118.885 119.320 -0.435 RESID 117 (E): HA 3.224 3.224 3.957 -0.733 RESID 117 (E): C 175.451 175.451 176.087 -0.636 RESID 117 (E): CA 56.917 56.917 57.835 -0.918 RESID 117 (E): CB 30.206 30.206 29.948 0.258 RESID 117 (E): H 7.873 7.873 8.050 -0.177 RESID 118 (T): N 110.883 110.883 110.892 -0.009 RESID 118 (T): HA 4.074 4.074 3.786 0.288 RESID 118 (T): C 173.234 173.234 173.806 -0.572 RESID 118 (T): CA 60.300 60.300 62.094 -1.794 RESID 118 (T): CB 70.118 70.118 69.453 0.665 RESID 118 (T): H 6.988 6.988 7.351 -0.363 RESID 119 (F): N 122.773 122.773 116.901 5.872 RESID 119 (F): HA 4.397 4.397 4.675 -0.278 RESID 119 (F): C 175.045 175.045 174.944 0.101 RESID 119 (F): CA 56.810 56.810 56.605 0.205 RESID 119 (F): CB 39.349 39.349 38.836 0.513 RESID 119 (F): H 8.122 8.122 7.513 0.609 N HA C CA CB H RESID 3 (S): -2.319 -0.260 -0.421 1.753 -0.445 0.229 RESID 4 (E): 3.766 -0.022 -0.446 -1.744 0.266 -0.146 RESID 5 (K): 2.956 0.137 0.942 0.341 1.822 0.647 RESID 6 (T): 1.884 0.207 -0.701 -0.168 -0.020 0.356 RESID 7 (F): 7.699 -0.471 ----- 5.127 1.946 1.896 RESID 8 (K): -7.579 -0.571 ----- 2.322 1.966 1.371 RESID 9 (Q): -3.135 0.058 -4.051 -1.033 0.848 -0.336 RESID 10 (R): 2.332 -0.244 ----- 1.076 -0.897 -0.127 RESID 11 (R): 0.401 -0.347 ----- -1.353 0.551 -1.132 RESID 12 (T): 5.483 -0.511 -0.422 2.657 -0.955 0.765 RESID 13 (F): 1.597 -0.104 -0.403 0.286 0.031 0.239 RESID 14 (E): -0.923 -0.057 ----- 0.959 0.111 0.101 RESID 15 (Q): 0.148 -0.048 -3.548 -0.135 0.557 0.056 RESID 16 (R): 2.807 0.164 ----- 2.080 0.723 0.085 RESID 17 (V): -2.558 0.175 -3.965 -0.931 0.612 0.110 RESID 18 (E): 0.154 0.366 -2.870 -1.469 0.015 -0.744 RESID 19 (D): 1.091 0.039 -1.465 -0.538 1.016 -0.316 RESID 20 (V): -0.916 -0.215 -3.999 0.256 -0.374 -0.515 RESID 21 (R): 1.215 -0.167 ----- 1.520 0.280 0.125 RESID 22 (L): -2.489 0.101 -1.660 -0.469 0.488 -0.316 RESID 23 (I): 3.191 0.471 -1.703 -3.378 0.812 -0.185 RESID 24 (R): 2.998 -0.023 ----- -0.580 -1.002 0.408 RESID 25 (E): 0.107 -0.015 ----- 0.067 0.017 -0.379 RESID 26 (Q): 0.491 -0.061 -0.637 0.248 0.953 -0.650 RESID 27 (H): -0.415 -0.150 ----- 0.762 1.578 0.071 RESID 28 (P): ----- 0.193 ----- -0.316 0.380 ----- RESID 29 (T): -0.920 0.415 -1.491 -2.463 0.187 -0.737 RESID 30 (K): -3.263 0.172 0.165 -2.315 2.315 -0.201 RESID 31 (I): 2.520 -0.109 ----- -1.441 -1.246 0.500 RESID 32 (P): ----- 0.547 -0.895 -0.217 -0.469 ----- RESID 33 (V): -0.055 0.228 ----- -1.785 -0.789 0.094 RESID 34 (I): 3.530 0.030 ----- -3.616 -4.957 -0.225 RESID 35 (I): -1.794 -0.497 2.209 1.969 -2.375 -0.605 RESID 36 (E): -3.518 -0.092 -1.241 -0.579 1.066 -0.481 RESID 37 (R): -4.836 -1.599 0.210 -0.754 0.603 -0.075 RESID 38 (Y): 2.638 -0.088 ----- -1.340 0.230 0.173 RESID 39 (K): 2.978 -0.013 ----- 0.696 -0.280 -0.189 RESID 40 (G): 0.776 ----- -0.579 0.043 ----- -1.262 RESID 41 (E): 5.190 -0.040 0.629 0.741 -0.490 0.868 RESID 42 (K): -2.424 0.456 0.875 -0.338 4.904 0.292 RESID 43 (Q): 0.933 0.431 0.887 -0.038 1.222 0.487 RESID 44 (L): 1.892 -0.043 ----- 1.313 1.277 1.106 RESID 45 (P): ----- 0.350 ----- -1.589 0.594 ----- RESID 46 (V): -4.912 -0.096 -2.579 0.418 3.073 -0.125 RESID 47 (L): 6.792 0.290 ----- -0.649 1.591 0.729 RESID 48 (D): 2.650 -0.435 ----- 2.799 1.006 0.004 RESID 49 (K): -1.931 0.020 3.141 -2.009 3.425 -0.405 RESID 50 (T): 1.301 -0.265 ----- 2.432 0.888 -0.105 RESID 51 (K): -3.333 0.397 ----- -1.605 -0.166 -0.818 RESID 52 (F): -3.119 0.747 ----- -0.990 -0.067 0.383 RESID 53 (L): -2.170 -0.228 -0.676 -0.619 0.149 0.079 RESID 54 (V): 0.819 0.131 ----- 0.165 0.247 -0.108 RESID 55 (P): ----- -0.149 -1.576 1.425 0.758 ----- RESID 56 (D): -3.662 -0.412 ----- -0.426 0.286 -0.554 RESID 57 (H): -3.535 0.419 -1.382 -2.199 0.816 -0.933 RESID 58 (V): 2.832 -0.091 1.719 -0.249 0.274 -0.580 RESID 59 (N): -1.451 0.416 -0.933 -1.741 0.819 0.005 RESID 60 (M): -5.896 0.272 ----- -1.495 -2.666 -0.771 RESID 61 (S): 0.725 0.020 2.326 0.173 0.207 0.412 RESID 62 (E): 0.329 -0.137 -1.873 0.155 0.018 0.261 RESID 63 (L): -0.405 0.012 -0.493 -0.142 -0.262 -0.167 RESID 64 (I): 0.175 -0.128 ----- 0.563 0.525 -0.020 RESID 65 (K): -1.001 -0.125 -4.781 0.402 -0.045 -0.579 RESID 66 (I): -0.605 -0.217 -1.196 1.138 0.476 0.164 RESID 67 (I): 0.479 -0.161 0.134 -0.211 -0.455 0.090 RESID 68 (R): -0.516 -0.233 -5.289 0.927 0.526 0.029 RESID 69 (R): -1.064 0.207 -6.672 -0.700 -0.231 -0.453 RESID 70 (R): 4.024 -0.009 0.697 -0.349 -0.136 0.073 RESID 71 (L): 0.454 -0.081 ----- 0.125 1.118 -0.070 RESID 72 (Q): 2.848 -0.107 0.318 -0.116 0.081 0.077 RESID 73 (L): -4.312 -0.170 2.152 0.521 1.516 -0.231 RESID 74 (N): -2.326 0.092 -2.533 -0.586 0.347 0.867 RESID 75 (A): 1.018 -0.075 -0.717 -0.025 0.030 0.090 RESID 76 (N): -1.697 -0.031 -0.061 -0.801 -0.298 0.210 RESID 77 (Q): 0.641 -0.109 -0.021 0.699 0.652 -0.063 RESID 78 (A): 1.378 -0.174 0.104 0.001 0.476 0.187 RESID 79 (F): -2.696 -0.449 -1.336 1.816 0.057 -0.443 RESID 80 (F): 0.758 -0.092 0.067 0.360 -0.902 -0.456 RESID 81 (L): -3.376 0.060 ----- -0.410 2.343 -0.334 RESID 82 (L): -2.053 -0.203 -2.123 0.688 1.026 0.122 RESID 83 (V): -3.133 0.245 -0.665 -2.296 2.160 0.114 RESID 84 (N): -0.425 -0.028 ----- 0.103 1.279 0.481 RESID 85 (G): -2.393 ----- 1.241 0.270 ----- 0.748 RESID 86 (H): -4.318 0.156 ----- -1.406 -0.780 -0.143 RESID 87 (S): -2.926 0.095 0.880 -0.490 0.031 -0.067 RESID 88 (M): -2.133 0.209 2.328 0.898 0.237 0.038 RESID 89 (V): 0.509 0.502 -0.278 -2.576 1.363 0.821 RESID 90 (S): 5.811 0.180 -0.866 -0.063 -0.182 0.351 RESID 91 (V): -3.755 0.164 ----- 0.625 0.468 0.412 RESID 92 (S): -3.975 0.149 ----- -0.831 0.329 -0.383 RESID 93 (T): 0.391 0.188 ----- -1.287 2.124 -0.435 RESID 94 (P): ----- 0.022 ----- -0.358 0.606 ----- RESID 95 (I): 0.265 0.109 ----- 1.300 -0.088 0.584 RESID 96 (S): 1.659 -0.149 ----- -0.235 -1.281 -0.083 RESID 97 (E): 1.289 0.067 ----- -0.167 0.459 -0.431 RESID 98 (V): 1.707 0.063 ----- -0.672 0.885 -0.577 RESID 99 (Y): -2.025 0.025 -1.799 0.216 0.542 0.530 RESID 100 (E): -2.606 0.162 0.191 0.325 0.455 -1.108 RESID 101 (S): -2.803 0.124 0.852 0.488 0.501 -0.189 RESID 102 (E): -1.324 0.112 ----- 0.319 -0.321 0.426 RESID 103 (K): -3.317 -0.008 -1.373 -0.313 -0.229 0.025 RESID 104 (D): -3.342 0.269 -0.664 0.945 0.465 0.071 RESID 105 (E): 6.538 0.004 ----- 0.561 0.640 -0.048 RESID 106 (D): 4.413 -0.320 -0.797 1.167 0.068 1.493 RESID 107 (G): -1.035 ----- ----- -0.455 ----- -0.211 RESID 108 (F): 5.127 0.012 4.510 2.160 -0.382 1.142 RESID 109 (L): -3.645 0.214 ----- -0.420 2.769 -0.763 RESID 110 (Y): -0.342 0.044 ----- 0.398 -0.172 0.822 RESID 111 (M): -1.951 0.398 ----- -0.349 1.443 0.384 RESID 112 (V): -2.739 1.050 1.464 -2.229 3.129 -0.380 RESID 113 (Y): -9.654 0.482 0.260 -1.104 3.098 -0.958 RESID 114 (A): -9.238 0.041 0.540 -0.010 2.627 -0.369 RESID 115 (S): 1.121 -0.042 -0.632 -0.595 0.671 1.008 RESID 116 (Q): 1.010 0.792 0.030 -0.258 3.084 0.022 RESID 117 (E): -0.435 -0.733 -0.636 -0.918 0.258 -0.177 RESID 118 (T): -0.009 0.288 -0.572 -1.794 0.665 -0.363 RESID 119 (F): 5.872 -0.278 0.101 0.205 0.513 0.609 DATA CS_STAT_INFO N RMS: 3.159 ppm Count: 112 Average Difference: 0.295 +/- 3.159 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 121 Average Difference: -0.030 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.963 ppm Count: 73 Average Difference: 0.591 +/- 1.885 ppm DATA CS_STAT_INFO CA RMS: 1.295 ppm Count: 118 Average Difference: 0.119 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 1.326 ppm Count: 115 Average Difference: -0.506 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 112 Average Difference: -0.012 +/- 0.552 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 4.741 -0.317 RESID 2 (P): C 176.917 176.917 175.615 1.302 RESID 2 (P): CA 63.418 63.418 63.082 0.336 RESID 2 (P): CB 32.160 32.160 30.834 1.326 RESID 3 (S): N 116.273 116.273 117.597 -1.324 RESID 3 (S): HA 4.389 4.389 4.589 -0.200 RESID 3 (S): C 174.762 174.762 175.126 -0.364 RESID 3 (S): CA 58.472 58.472 56.437 2.035 RESID 3 (S): CB 63.913 63.913 64.756 -0.843 RESID 3 (S): H 8.366 8.366 7.782 0.584 RESID 4 (E): N 123.959 123.959 122.010 1.949 RESID 4 (E): HA 4.289 4.289 4.359 -0.070 RESID 4 (E): C 176.545 176.545 176.320 0.225 RESID 4 (E): CA 56.785 56.785 58.461 -1.676 RESID 4 (E): CB 30.200 30.200 29.873 0.327 RESID 4 (E): H 8.513 8.513 8.696 -0.183 RESID 5 (K): N 122.165 122.165 119.287 2.878 RESID 5 (K): HA 4.508 4.508 4.404 0.104 RESID 5 (K): C 177.178 177.178 176.163 1.015 RESID 5 (K): CA 56.000 56.000 55.507 0.493 RESID 5 (K): CB 34.758 34.758 33.229 1.529 RESID 5 (K): H 8.198 8.198 7.605 0.593 RESID 6 (T): N 115.586 115.586 113.553 2.033 RESID 6 (T): HA 4.426 4.426 4.308 0.118 RESID 6 (T): C 175.570 175.570 176.625 -1.055 RESID 6 (T): CA 61.120 61.120 61.261 -0.141 RESID 6 (T): CB 69.871 69.871 69.999 -0.128 RESID 6 (T): H 8.423 8.423 8.080 0.343 RESID 7 (F): N 126.100 126.100 117.599 8.501 RESID 7 (F): HA 3.935 3.935 4.404 -0.469 RESID 7 (F): CA 63.687 63.687 59.503 4.184 RESID 7 (F): CB 39.656 39.656 38.004 1.653 RESID 7 (F): H 10.276 10.276 8.799 1.477 RESID 8 (K): N 115.026 115.026 120.878 -5.852 RESID 8 (K): HA 3.800 3.800 4.432 -0.632 RESID 8 (K): CA 59.944 59.944 57.357 2.587 RESID 8 (K): CB 33.852 33.852 31.646 2.205 RESID 8 (K): H 8.707 8.707 7.256 1.451 RESID 9 (Q): N 113.774 113.774 117.843 -4.069 RESID 9 (Q): HA 4.178 4.178 4.133 0.045 RESID 9 (Q): C 173.193 173.193 177.398 -4.205 RESID 9 (Q): CA 56.741 56.741 58.108 -1.367 RESID 9 (Q): CB 30.065 30.065 28.986 1.079 RESID 9 (Q): H 7.343 7.343 7.544 -0.201 RESID 10 (R): N 119.156 119.156 117.366 1.790 RESID 10 (R): HA 4.248 4.248 4.411 -0.163 RESID 10 (R): CA 57.555 57.555 56.721 0.834 RESID 10 (R): CB 31.771 31.771 32.216 -0.445 RESID 10 (R): H 7.912 7.912 7.818 0.094 RESID 11 (R): N 120.777 120.777 118.261 2.516 RESID 11 (R): HA 4.685 4.685 5.210 -0.525 RESID 11 (R): CA 53.161 53.161 53.705 -0.544 RESID 11 (R): CB 32.773 32.773 33.806 -1.033 RESID 11 (R): H 7.341 7.341 8.363 -1.022 RESID 12 (T): N 116.696 116.696 113.634 3.062 RESID 12 (T): HA 4.358 4.358 4.739 -0.381 RESID 12 (T): C 175.056 175.056 175.875 -0.819 RESID 12 (T): CA 61.795 61.795 60.485 1.310 RESID 12 (T): CB 71.050 71.050 70.941 0.109 RESID 12 (T): H 8.855 8.855 9.047 -0.192 RESID 13 (F): N 123.894 123.894 122.367 1.527 RESID 13 (F): HA 4.043 4.043 4.313 -0.270 RESID 13 (F): C 176.234 176.234 176.908 -0.674 RESID 13 (F): CA 62.947 62.947 62.292 0.655 RESID 13 (F): CB 39.571 39.571 39.511 0.060 RESID 13 (F): H 9.221 9.221 9.053 0.168 RESID 14 (E): N 116.516 116.516 118.001 -1.485 RESID 14 (E): HA 3.812 3.812 3.742 0.070 RESID 14 (E): CA 60.699 60.699 59.525 1.174 RESID 14 (E): CB 28.943 28.943 29.181 -0.238 RESID 14 (E): H 9.002 9.002 8.709 0.293 RESID 15 (Q): N 119.291 119.291 118.367 0.924 RESID 15 (Q): HA 4.024 4.024 4.021 0.003 RESID 15 (Q): C 175.263 175.263 178.375 -3.112 RESID 15 (Q): CA 58.800 58.800 58.726 0.074 RESID 15 (Q): CB 29.300 29.300 28.587 0.713 RESID 15 (Q): H 7.706 7.706 7.683 0.023 RESID 16 (R): N 122.883 122.883 119.877 3.006 RESID 16 (R): HA 4.235 4.235 3.770 0.465 RESID 16 (R): CA 61.660 61.660 58.440 3.220 RESID 16 (R): CB 30.877 30.877 29.412 1.465 RESID 16 (R): H 8.567 8.567 7.925 0.642 RESID 17 (V): N 118.523 118.523 119.523 -1.000 RESID 17 (V): HA 3.865 3.865 3.621 0.244 RESID 17 (V): C 174.213 174.213 178.252 -4.039 RESID 17 (V): CA 65.550 65.550 66.161 -0.611 RESID 17 (V): CB 32.171 32.171 30.768 1.403 RESID 17 (V): H 8.430 8.430 8.013 0.417 RESID 18 (E): N 120.170 120.170 119.831 0.339 RESID 18 (E): HA 4.212 4.212 3.866 0.346 RESID 18 (E): C 175.758 175.758 178.579 -2.821 RESID 18 (E): CA 58.488 58.488 59.702 -1.214 RESID 18 (E): CB 29.360 29.360 29.248 0.112 RESID 18 (E): H 7.423 7.423 7.935 -0.512 RESID 19 (D): N 121.273 121.273 120.056 1.217 RESID 19 (D): HA 4.384 4.384 4.288 0.096 RESID 19 (D): C 177.016 177.016 178.512 -1.496 RESID 19 (D): CA 56.900 56.900 57.086 -0.186 RESID 19 (D): CB 41.884 41.884 40.518 1.366 RESID 19 (D): H 7.955 7.955 7.988 -0.033 RESID 20 (V): N 119.523 119.523 119.887 -0.364 RESID 20 (V): HA 3.232 3.232 3.530 -0.298 RESID 20 (V): C 173.876 173.876 177.990 -4.114 RESID 20 (V): CA 66.128 66.128 66.258 -0.130 RESID 20 (V): CB 31.099 31.099 31.074 0.025 RESID 20 (V): H 7.818 7.818 8.000 -0.182 RESID 21 (R): N 120.310 120.310 120.922 -0.612 RESID 21 (R): HA 3.803 3.803 3.998 -0.195 RESID 21 (R): CA 59.934 59.934 60.007 -0.073 RESID 21 (R): CB 30.076 30.076 30.083 -0.007 RESID 21 (R): H 8.037 8.037 8.005 0.032 RESID 22 (L): N 118.660 118.660 120.306 -1.646 RESID 22 (L): HA 4.094 4.094 4.012 0.082 RESID 22 (L): C 177.626 177.626 179.401 -1.775 RESID 22 (L): CA 57.738 57.738 58.616 -0.878 RESID 22 (L): CB 42.222 42.222 41.747 0.475 RESID 22 (L): H 8.050 8.050 8.140 -0.090 RESID 23 (I): N 122.825 122.825 119.559 3.266 RESID 23 (I): HA 4.122 4.122 3.549 0.573 RESID 23 (I): C 176.226 176.226 178.376 -2.150 RESID 23 (I): CA 61.243 61.243 64.226 -2.983 RESID 23 (I): CB 38.268 38.268 36.592 1.676 RESID 23 (I): H 8.390 8.390 8.389 0.001 RESID 24 (R): N 122.365 122.365 119.100 3.265 RESID 24 (R): HA 4.017 4.017 4.086 -0.069 RESID 24 (R): CA 57.684 57.684 58.027 -0.343 RESID 24 (R): CB 28.817 28.817 29.639 -0.822 RESID 24 (R): H 8.540 8.540 8.331 0.209 RESID 25 (E): N 118.383 118.383 117.992 0.391 RESID 25 (E): HA 4.044 4.044 4.124 -0.080 RESID 25 (E): CA 58.680 58.680 58.518 0.162 RESID 25 (E): CB 29.850 29.850 29.734 0.116 RESID 25 (E): H 7.287 7.287 8.006 -0.719 RESID 26 (Q): N 117.165 117.165 116.656 0.509 RESID 26 (Q): HA 3.948 3.948 4.232 -0.284 RESID 26 (Q): C 176.221 176.221 176.943 -0.722 RESID 26 (Q): CA 57.638 57.638 57.222 0.416 RESID 26 (Q): CB 30.320 30.320 29.887 0.433 RESID 26 (Q): H 7.423 7.423 7.575 -0.152 RESID 27 (H): N 117.140 117.140 118.345 -1.205 RESID 27 (H): HA 4.866 4.866 5.099 -0.233 RESID 27 (H): CA 53.305 53.305 52.330 0.975 RESID 27 (H): CB 30.917 30.917 30.475 0.442 RESID 27 (H): H 8.254 8.254 8.290 -0.036 RESID 28 (P): HA 4.609 4.609 4.345 0.264 RESID 28 (P): CA 64.881 64.881 64.768 0.113 RESID 28 (P): CB 32.554 32.554 31.933 0.621 RESID 29 (T): N 107.339 107.339 108.395 -1.056 RESID 29 (T): HA 4.644 4.644 4.184 0.460 RESID 29 (T): C 172.933 172.933 173.986 -1.053 RESID 29 (T): CA 60.600 60.600 62.638 -2.038 RESID 29 (T): CB 68.520 68.520 68.657 -0.137 RESID 29 (T): H 7.764 7.764 8.380 -0.616 RESID 30 (K): N 118.273 118.273 121.050 -2.777 RESID 30 (K): HA 4.926 4.926 5.007 -0.081 RESID 30 (K): C 175.010 175.010 174.688 0.322 RESID 30 (K): CA 53.740 53.740 54.817 -1.077 RESID 30 (K): CB 36.445 36.445 35.801 0.644 RESID 30 (K): H 7.478 7.478 7.597 -0.119 RESID 31 (I): N 123.498 123.498 121.887 1.611 RESID 31 (I): HA 4.139 4.139 4.330 -0.191 RESID 31 (I): CA 54.669 54.669 56.154 -1.484 RESID 31 (I): CB 38.427 38.427 38.791 -0.364 RESID 31 (I): H 9.235 9.235 8.852 0.383 RESID 32 (P): HA 5.212 5.212 4.550 0.662 RESID 32 (P): C 174.832 174.832 175.407 -0.575 RESID 32 (P): CA 61.678 61.678 62.266 -0.588 RESID 32 (P): CB 30.993 30.993 30.953 0.040 RESID 33 (V): N 124.964 124.964 126.842 -1.878 RESID 33 (V): HA 5.234 5.234 5.086 0.148 RESID 33 (V): CA 59.611 59.611 61.081 -1.470 RESID 33 (V): CB 35.711 35.711 34.398 1.313 RESID 33 (V): H 9.289 9.289 8.943 0.346 RESID 34 (I): N 127.908 127.908 125.907 2.001 RESID 34 (I): HA 4.742 4.742 4.734 0.008 RESID 34 (I): CA 56.330 56.330 58.534 -2.204 RESID 34 (I): CB 36.629 36.629 39.636 -3.007 RESID 34 (I): H 8.594 8.594 8.988 -0.394 RESID 35 (I): N 125.405 125.405 125.349 0.056 RESID 35 (I): HA 4.879 4.879 5.297 -0.418 RESID 35 (I): C 176.126 176.126 174.268 1.858 RESID 35 (I): CA 60.923 60.923 58.897 2.026 RESID 35 (I): CB 38.968 38.968 41.956 -2.988 RESID 35 (I): H 8.545 8.545 8.748 -0.203 RESID 36 (E): N 124.153 124.153 126.211 -2.058 RESID 36 (E): HA 4.789 4.789 4.844 -0.055 RESID 36 (E): C 173.645 173.645 174.643 -0.998 RESID 36 (E): CA 54.282 54.282 54.919 -0.637 RESID 36 (E): CB 35.401 35.401 34.271 1.130 RESID 36 (E): H 8.363 8.363 8.471 -0.108 RESID 37 (R): N 123.957 123.957 128.163 -4.206 RESID 37 (R): HA 2.804 2.804 4.449 -1.645 RESID 37 (R): C 176.456 176.456 176.190 0.266 RESID 37 (R): CA 56.120 56.120 56.557 -0.437 RESID 37 (R): CB 31.500 31.500 30.210 1.290 RESID 37 (R): H 8.853 8.853 8.832 0.021 RESID 38 (Y): N 129.636 129.636 129.396 0.240 RESID 38 (Y): HA 4.311 4.311 4.332 -0.021 RESID 38 (Y): CA 57.907 57.907 58.865 -0.959 RESID 38 (Y): CB 39.567 39.567 39.420 0.147 RESID 38 (Y): H 8.663 8.663 8.973 -0.310 RESID 39 (K): N 130.772 130.772 128.317 2.455 RESID 39 (K): HA 3.848 3.848 3.979 -0.131 RESID 39 (K): CA 58.986 58.986 57.741 1.245 RESID 39 (K): CB 31.777 31.777 32.322 -0.545 RESID 39 (K): H 8.389 8.389 8.441 -0.052 RESID 40 (G): N 106.013 106.013 112.274 -6.261 RESID 40 (G): C 173.407 173.407 174.453 -1.046 RESID 40 (G): CA 44.796 44.796 45.514 -0.718 RESID 40 (G): H 5.643 5.643 8.624 -2.981 RESID 41 (E): N 123.519 123.519 119.111 4.408 RESID 41 (E): HA 4.265 4.265 4.477 -0.212 RESID 41 (E): C 176.231 176.231 175.546 0.685 RESID 41 (E): CA 56.365 56.365 54.728 1.637 RESID 41 (E): CB 31.077 31.077 29.879 1.198 RESID 41 (E): H 7.464 7.464 7.593 -0.129 RESID 42 (K): N 124.405 124.405 120.105 4.300 RESID 42 (K): HA 4.669 4.669 4.141 0.528 RESID 42 (K): C 177.170 177.170 176.483 0.687 RESID 42 (K): CA 55.750 55.750 56.810 -1.060 RESID 42 (K): CB 34.929 34.929 31.000 3.929 RESID 42 (K): H 8.895 8.895 8.464 0.431 RESID 43 (Q): N 119.903 119.903 119.116 0.787 RESID 43 (Q): HA 4.541 4.541 4.125 0.416 RESID 43 (Q): C 177.260 177.260 176.442 0.818 RESID 43 (Q): CA 57.566 57.566 57.226 0.340 RESID 43 (Q): CB 30.620 30.620 29.256 1.364 RESID 43 (Q): H 8.459 8.459 7.833 0.626 RESID 44 (L): N 121.272 121.272 121.128 0.144 RESID 44 (L): HA 4.726 4.726 4.515 0.211 RESID 44 (L): CA 53.165 53.165 53.027 0.138 RESID 44 (L): CB 43.444 43.444 41.266 2.178 RESID 44 (L): H 9.002 9.002 8.108 0.894 RESID 45 (P): HA 4.722 4.722 4.357 0.365 RESID 45 (P): CA 62.169 62.169 63.531 -1.362 RESID 45 (P): CB 32.722 32.722 31.859 0.863 RESID 46 (V): N 118.403 118.403 126.763 -8.360 RESID 46 (V): HA 4.009 4.009 4.240 -0.231 RESID 46 (V): C 173.416 173.416 175.055 -1.639 RESID 46 (V): CA 62.413 62.413 61.563 0.850 RESID 46 (V): CB 33.087 33.087 30.996 2.091 RESID 46 (V): H 8.349 8.349 8.642 -0.292 RESID 47 (L): N 128.653 128.653 123.972 4.681 RESID 47 (L): HA 4.452 4.452 4.256 0.196 RESID 47 (L): CA 54.758 54.758 54.996 -0.238 RESID 47 (L): CB 44.076 44.076 42.591 1.485 RESID 47 (L): H 8.064 8.064 7.775 0.289 RESID 48 (D): N 121.042 121.042 118.688 2.354 RESID 48 (D): HA 4.347 4.347 4.595 -0.248 RESID 48 (D): CA 55.600 55.600 54.375 1.225 RESID 48 (D): CB 40.407 40.407 41.156 -0.749 RESID 48 (D): H 8.649 8.649 8.480 0.169 RESID 49 (K): N 118.877 118.877 115.847 3.030 RESID 49 (K): HA 4.541 4.541 4.091 0.450 RESID 49 (K): C 179.744 179.744 175.262 4.482 RESID 49 (K): CA 54.099 54.099 57.021 -2.922 RESID 49 (K): CB 35.378 35.378 32.276 3.102 RESID 49 (K): H 7.287 7.287 8.468 -1.181 RESID 50 (T): N 114.691 114.691 108.383 6.308 RESID 50 (T): HA 4.628 4.628 4.532 0.096 RESID 50 (T): CA 63.920 63.920 62.552 1.368 RESID 50 (T): CB 71.365 71.365 71.438 -0.073 RESID 50 (T): H 8.064 8.064 8.066 -0.002 RESID 51 (K): N 120.273 120.273 121.923 -1.650 RESID 51 (K): HA 4.570 4.570 4.733 -0.163 RESID 51 (K): CA 54.997 54.997 55.380 -0.383 RESID 51 (K): CB 32.700 32.700 36.112 -3.412 RESID 51 (K): H 7.192 7.192 7.195 -0.003 RESID 52 (F): N 121.816 121.816 121.401 0.415 RESID 52 (F): HA 5.503 5.503 4.753 0.750 RESID 52 (F): CA 56.104 56.104 56.938 -0.834 RESID 52 (F): CB 43.188 43.188 42.536 0.652 RESID 52 (F): H 9.466 9.466 9.090 0.376 RESID 53 (L): N 120.846 120.846 125.351 -4.505 RESID 53 (L): HA 5.135 5.135 4.901 0.234 RESID 53 (L): C 175.042 175.042 176.558 -1.516 RESID 53 (L): CA 52.916 52.916 54.120 -1.204 RESID 53 (L): CB 45.242 45.242 41.989 3.253 RESID 53 (L): H 8.608 8.608 8.676 -0.068 RESID 54 (V): N 123.773 123.773 125.243 -1.470 RESID 54 (V): HA 4.755 4.755 4.418 0.337 RESID 54 (V): CA 58.622 58.622 59.152 -0.530 RESID 54 (V): CB 35.150 35.150 32.298 2.852 RESID 54 (V): H 8.801 8.801 8.523 0.278 RESID 55 (P): HA 4.435 4.435 4.565 -0.130 RESID 55 (P): C 176.427 176.427 178.163 -1.736 RESID 55 (P): CA 64.298 64.298 63.109 1.188 RESID 55 (P): CB 32.822 32.822 32.020 0.802 RESID 56 (D): N 121.214 121.214 125.184 -3.970 RESID 56 (D): HA 3.880 3.880 4.202 -0.322 RESID 56 (D): CA 56.742 56.742 57.936 -1.194 RESID 56 (D): CB 40.481 40.481 40.010 0.471 RESID 56 (D): H 8.336 8.336 8.714 -0.378 RESID 57 (H): N 114.277 114.277 119.261 -4.984 RESID 57 (H): HA 4.772 4.772 4.424 0.348 RESID 57 (H): C 174.806 174.806 176.045 -1.239 RESID 57 (H): CA 55.688 55.688 57.656 -1.968 RESID 57 (H): CB 30.450 30.450 29.689 0.761 RESID 57 (H): H 7.464 7.464 8.391 -0.927 RESID 58 (V): N 123.531 123.531 121.133 2.398 RESID 58 (V): HA 3.909 3.909 3.822 0.087 RESID 58 (V): C 177.148 177.148 174.502 2.646 RESID 58 (V): CA 62.900 62.900 63.456 -0.556 RESID 58 (V): CB 32.320 32.320 32.173 0.147 RESID 58 (V): H 7.261 7.261 7.572 -0.311 RESID 59 (N): N 124.147 124.147 125.536 -1.389 RESID 59 (N): HA 5.174 5.174 4.754 0.420 RESID 59 (N): C 175.176 175.176 176.578 -1.402 RESID 59 (N): CA 51.374 51.374 54.076 -2.702 RESID 59 (N): CB 40.038 40.038 39.390 0.648 RESID 59 (N): H 8.819 8.819 8.382 0.437 RESID 60 (M): N 117.583 117.583 121.588 -4.005 RESID 60 (M): HA 4.425 4.425 4.093 0.332 RESID 60 (M): CA 57.271 57.271 57.842 -0.571 RESID 60 (M): CB 30.063 30.063 31.462 -1.399 RESID 60 (M): H 8.023 8.023 8.656 -0.633 RESID 61 (S): N 115.027 115.027 114.477 0.550 RESID 61 (S): HA 4.138 4.138 4.070 0.068 RESID 61 (S): C 178.809 178.809 176.682 2.127 RESID 61 (S): CA 61.553 61.553 61.550 0.003 RESID 61 (S): CB 62.581 62.581 62.621 -0.040 RESID 61 (S): H 8.350 8.350 8.125 0.225 RESID 62 (E): N 123.657 123.657 123.115 0.542 RESID 62 (E): HA 3.979 3.979 4.127 -0.148 RESID 62 (E): C 176.456 176.456 178.245 -1.789 RESID 62 (E): CA 58.726 58.726 58.568 0.158 RESID 62 (E): CB 29.700 29.700 29.254 0.446 RESID 62 (E): H 7.994 7.994 7.733 0.261 RESID 63 (L): N 121.225 121.225 121.513 -0.288 RESID 63 (L): HA 3.949 3.949 3.923 0.026 RESID 63 (L): C 178.113 178.113 178.692 -0.579 RESID 63 (L): CA 57.860 57.860 58.075 -0.215 RESID 63 (L): CB 41.526 41.526 41.768 -0.242 RESID 63 (L): H 8.223 8.223 8.071 0.152 RESID 64 (I): N 119.273 119.273 119.077 0.196 RESID 64 (I): HA 3.375 3.375 3.541 -0.166 RESID 64 (I): CA 66.723 66.723 66.111 0.612 RESID 64 (I): CB 38.161 38.161 37.631 0.530 RESID 64 (I): H 8.301 8.301 8.581 -0.280 RESID 65 (K): N 119.143 119.143 120.372 -1.229 RESID 65 (K): HA 3.703 3.703 3.954 -0.251 RESID 65 (K): C 173.869 173.869 179.069 -5.200 RESID 65 (K): CA 60.451 60.451 59.754 0.697 RESID 65 (K): CB 32.300 32.300 32.436 -0.136 RESID 65 (K): H 7.300 7.300 7.836 -0.536 RESID 66 (I): N 120.527 120.527 120.538 -0.011 RESID 66 (I): HA 3.541 3.541 3.719 -0.178 RESID 66 (I): C 176.459 176.459 177.564 -1.105 RESID 66 (I): CA 65.290 65.290 64.038 1.252 RESID 66 (I): CB 38.254 38.254 37.658 0.596 RESID 66 (I): H 8.048 8.048 7.864 0.184 RESID 67 (I): N 121.527 121.527 120.515 1.012 RESID 67 (I): HA 3.336 3.336 3.416 -0.080 RESID 67 (I): C 178.102 178.102 177.584 0.518 RESID 67 (I): CA 63.952 63.952 65.599 -1.647 RESID 67 (I): CB 35.891 35.891 37.505 -1.614 RESID 67 (I): H 8.308 8.308 7.805 0.503 RESID 68 (R): N 119.384 119.384 119.584 -0.200 RESID 68 (R): HA 2.970 2.970 3.215 -0.245 RESID 68 (R): C 172.723 172.723 177.622 -4.899 RESID 68 (R): CA 60.704 60.704 59.386 1.318 RESID 68 (R): CB 30.320 30.320 29.904 0.416 RESID 68 (R): H 8.336 8.336 8.267 0.069 RESID 69 (R): N 117.648 117.648 115.962 1.686 RESID 69 (R): HA 4.138 4.138 4.090 0.048 RESID 69 (R): C 172.480 172.480 178.392 -5.912 RESID 69 (R): CA 58.645 58.645 57.975 0.670 RESID 69 (R): CB 29.779 29.779 30.064 -0.285 RESID 69 (R): H 7.432 7.432 7.598 -0.166 RESID 70 (R): N 124.006 124.006 118.622 5.384 RESID 70 (R): HA 4.074 4.074 4.128 -0.054 RESID 70 (R): C 178.799 178.799 177.378 1.421 RESID 70 (R): CA 58.385 58.385 57.514 0.871 RESID 70 (R): CB 30.043 30.043 30.355 -0.312 RESID 70 (R): H 8.212 8.212 7.930 0.282 RESID 71 (L): N 117.764 117.764 119.309 -1.545 RESID 71 (L): HA 4.085 4.085 4.210 -0.125 RESID 71 (L): CA 55.063 55.063 54.256 0.807 RESID 71 (L): CB 43.100 43.100 42.201 0.899 RESID 71 (L): H 7.750 7.750 7.832 -0.082 RESID 72 (Q): N 115.522 115.522 121.359 -5.837 RESID 72 (Q): HA 3.839 3.839 4.152 -0.313 RESID 72 (Q): C 175.744 175.744 175.099 0.645 RESID 72 (Q): CA 56.409 56.409 56.270 0.139 RESID 72 (Q): CB 25.959 25.959 26.976 -1.017 RESID 72 (Q): H 7.751 7.751 8.539 -0.788 RESID 73 (L): N 115.900 115.900 123.695 -7.795 RESID 73 (L): HA 4.254 4.254 4.646 -0.392 RESID 73 (L): C 178.568 178.568 175.322 3.246 RESID 73 (L): CA 54.468 54.468 53.743 0.725 RESID 73 (L): CB 42.050 42.050 44.756 -2.706 RESID 73 (L): H 7.573 7.573 7.698 -0.125 RESID 74 (N): N 122.154 122.154 118.393 3.761 RESID 74 (N): HA 4.684 4.684 4.950 -0.266 RESID 74 (N): C 174.122 174.122 176.123 -2.001 RESID 74 (N): CA 52.724 52.724 52.339 0.385 RESID 74 (N): CB 39.579 39.579 40.845 -1.266 RESID 74 (N): H 8.949 8.949 8.319 0.630 RESID 75 (A): N 124.274 124.274 123.342 0.932 RESID 75 (A): HA 3.972 3.972 4.098 -0.126 RESID 75 (A): C 178.113 178.113 178.328 -0.215 RESID 75 (A): CA 54.900 54.900 54.739 0.162 RESID 75 (A): CB 18.708 18.708 18.896 -0.188 RESID 75 (A): H 8.690 8.690 8.605 0.085 RESID 76 (N): N 112.911 112.911 115.028 -2.117 RESID 76 (N): HA 4.589 4.589 4.645 -0.056 RESID 76 (N): C 175.515 175.515 175.437 0.078 RESID 76 (N): CA 53.276 53.276 53.861 -0.585 RESID 76 (N): CB 38.343 38.343 38.620 -0.277 RESID 76 (N): H 8.340 8.340 8.079 0.261 RESID 77 (Q): N 121.144 121.144 120.469 0.675 RESID 77 (Q): HA 4.287 4.287 4.408 -0.121 RESID 77 (Q): C 175.053 175.053 175.379 -0.326 RESID 77 (Q): CA 55.856 55.856 55.349 0.507 RESID 77 (Q): CB 30.320 30.320 29.755 0.565 RESID 77 (Q): H 7.546 7.546 7.583 -0.037 RESID 78 (A): N 131.146 131.146 130.303 0.843 RESID 78 (A): HA 4.179 4.179 4.358 -0.179 RESID 78 (A): C 176.453 176.453 176.012 0.441 RESID 78 (A): CA 52.852 52.852 51.920 0.932 RESID 78 (A): CB 20.074 20.074 18.651 1.423 RESID 78 (A): H 8.730 8.730 8.563 0.167 RESID 79 (F): N 119.860 119.860 125.891 -6.031 RESID 79 (F): HA 4.453 4.453 4.920 -0.467 RESID 79 (F): C 171.834 171.834 173.586 -1.752 RESID 79 (F): CA 59.115 59.115 56.981 2.134 RESID 79 (F): CB 42.246 42.246 42.101 0.145 RESID 79 (F): H 7.601 7.601 7.829 -0.228 RESID 80 (F): N 126.800 126.800 124.884 1.916 RESID 80 (F): HA 4.396 4.396 4.305 0.091 RESID 80 (F): C 173.169 173.169 173.039 0.130 RESID 80 (F): CA 56.859 56.859 56.585 0.274 RESID 80 (F): CB 41.946 41.946 43.758 -1.812 RESID 80 (F): H 8.504 8.504 8.449 0.055 RESID 81 (L): N 122.590 122.590 125.160 -2.570 RESID 81 (L): HA 4.902 4.902 4.960 -0.057 RESID 81 (L): CA 53.108 53.108 53.840 -0.732 RESID 81 (L): CB 45.781 45.781 43.631 2.150 RESID 81 (L): H 8.159 8.159 8.417 -0.258 RESID 82 (L): N 126.414 126.414 127.237 -0.823 RESID 82 (L): HA 4.807 4.807 4.990 -0.183 RESID 82 (L): C 174.204 174.204 175.819 -1.615 RESID 82 (L): CA 54.200 54.200 53.541 0.659 RESID 82 (L): CB 43.650 43.650 43.609 0.041 RESID 82 (L): H 9.347 9.347 9.202 0.145 RESID 83 (V): N 123.910 123.910 122.688 1.222 RESID 83 (V): HA 4.466 4.466 4.469 -0.003 RESID 83 (V): C 175.891 175.891 176.489 -0.598 RESID 83 (V): CA 61.339 61.339 61.024 0.315 RESID 83 (V): CB 34.013 34.013 32.752 1.261 RESID 83 (V): H 8.676 8.676 8.937 -0.261 RESID 84 (N): N 127.149 127.149 125.612 1.537 RESID 84 (N): HA 4.384 4.384 4.427 -0.043 RESID 84 (N): CA 54.494 54.494 54.588 -0.094 RESID 84 (N): CB 37.933 37.933 37.540 0.393 RESID 84 (N): H 9.630 9.630 8.900 0.730 RESID 85 (G): N 101.905 101.905 103.022 -1.117 RESID 85 (G): C 175.112 175.112 172.892 2.220 RESID 85 (G): CA 45.624 45.624 44.619 1.005 RESID 85 (G): H 8.670 8.670 8.528 0.142 RESID 86 (H): N 117.905 117.905 118.548 -0.643 RESID 86 (H): HA 5.039 5.039 5.078 -0.039 RESID 86 (H): CA 53.890 53.890 53.798 0.091 RESID 86 (H): CB 30.888 30.888 33.111 -2.223 RESID 86 (H): H 7.927 7.927 7.996 -0.069 RESID 87 (S): N 118.646 118.646 116.367 2.279 RESID 87 (S): HA 4.397 4.397 4.400 -0.003 RESID 87 (S): C 175.275 175.275 174.494 0.781 RESID 87 (S): CA 58.414 58.414 58.919 -0.505 RESID 87 (S): CB 63.772 63.772 63.521 0.251 RESID 87 (S): H 8.927 8.927 8.468 0.459 RESID 88 (M): N 126.013 126.013 126.925 -0.912 RESID 88 (M): HA 4.851 4.851 4.837 0.014 RESID 88 (M): C 178.796 178.796 176.593 2.203 RESID 88 (M): CA 54.727 54.727 53.627 1.100 RESID 88 (M): CB 33.309 33.309 32.023 1.286 RESID 88 (M): H 9.088 9.088 8.960 0.128 RESID 89 (V): N 121.153 121.153 123.034 -1.881 RESID 89 (V): HA 4.057 4.057 3.672 0.385 RESID 89 (V): C 176.695 176.695 176.183 0.512 RESID 89 (V): CA 63.592 63.592 65.819 -2.227 RESID 89 (V): CB 32.422 32.422 31.556 0.866 RESID 89 (V): H 8.144 8.144 7.876 0.268 RESID 90 (S): N 116.778 116.778 109.759 7.019 RESID 90 (S): HA 4.561 4.561 4.546 0.015 RESID 90 (S): C 173.898 173.898 174.637 -0.739 RESID 90 (S): CA 57.895 57.895 57.265 0.630 RESID 90 (S): CB 63.133 63.133 63.608 -0.475 RESID 90 (S): H 8.322 8.322 8.029 0.293 RESID 91 (V): N 120.735 120.735 125.052 -4.317 RESID 91 (V): HA 4.286 4.286 4.130 0.156 RESID 91 (V): CA 62.846 62.846 62.562 0.284 RESID 91 (V): CB 32.069 32.069 32.790 -0.721 RESID 91 (V): H 8.036 8.036 7.705 0.331 RESID 92 (S): N 118.146 118.146 120.215 -2.069 RESID 92 (S): HA 4.549 4.549 4.389 0.160 RESID 92 (S): CA 57.813 57.813 58.522 -0.709 RESID 92 (S): CB 63.488 63.488 63.809 -0.321 RESID 92 (S): H 8.470 8.470 8.627 -0.157 RESID 93 (T): N 119.747 119.747 119.457 0.290 RESID 93 (T): HA 4.467 4.467 4.359 0.108 RESID 93 (T): CA 61.005 61.005 63.230 -2.225 RESID 93 (T): CB 70.592 70.592 69.100 1.492 RESID 93 (T): H 7.382 7.382 7.849 -0.467 RESID 94 (P): HA 4.424 4.424 4.472 -0.048 RESID 94 (P): CA 63.060 63.060 63.270 -0.210 RESID 94 (P): CB 32.798 32.798 32.226 0.572 RESID 95 (I): N 124.894 124.894 124.717 0.177 RESID 95 (I): HA 3.984 3.984 3.857 0.127 RESID 95 (I): CA 63.963 63.963 62.437 1.526 RESID 95 (I): CB 38.200 38.200 38.241 -0.041 RESID 95 (I): H 9.358 9.358 8.843 0.515 RESID 96 (S): N 117.523 117.523 116.999 0.524 RESID 96 (S): HA 4.004 4.004 4.123 -0.119 RESID 96 (S): CA 61.700 61.700 62.287 -0.587 RESID 96 (S): CB 61.400 61.400 62.700 -1.300 RESID 96 (S): H 8.202 8.202 7.805 0.397 RESID 97 (E): N 123.657 123.657 122.900 0.757 RESID 97 (E): HA 4.282 4.282 4.177 0.105 RESID 97 (E): CA 58.700 58.700 59.086 -0.386 RESID 97 (E): CB 29.800 29.800 29.496 0.304 RESID 97 (E): H 7.301 7.301 7.775 -0.474 RESID 98 (V): N 121.907 121.907 120.369 1.538 RESID 98 (V): HA 3.797 3.797 3.629 0.168 RESID 98 (V): CA 65.949 65.949 66.884 -0.935 RESID 98 (V): CB 32.186 32.186 31.823 0.363 RESID 98 (V): H 7.410 7.410 8.040 -0.630 RESID 99 (Y): N 119.526 119.526 120.299 -0.773 RESID 99 (Y): HA 4.016 4.016 4.074 -0.058 RESID 99 (Y): C 175.741 175.741 177.011 -1.270 RESID 99 (Y): CA 62.229 62.229 61.464 0.765 RESID 99 (Y): CB 38.967 38.967 38.556 0.411 RESID 99 (Y): H 9.071 9.071 8.340 0.731 RESID 100 (E): N 114.405 114.405 116.326 -1.921 RESID 100 (E): HA 3.850 3.850 3.881 -0.031 RESID 100 (E): C 178.094 178.094 179.086 -0.992 RESID 100 (E): CA 58.920 58.920 58.523 0.397 RESID 100 (E): CB 29.481 29.481 29.422 0.059 RESID 100 (E): H 7.342 7.342 8.379 -1.037 RESID 101 (S): N 109.656 109.656 114.712 -5.056 RESID 101 (S): HA 4.529 4.529 4.374 0.155 RESID 101 (S): C 176.681 176.681 175.573 1.108 RESID 101 (S): CA 60.313 60.313 60.863 -0.550 RESID 101 (S): CB 64.703 64.703 63.909 0.794 RESID 101 (S): H 7.410 7.410 7.886 -0.476 RESID 102 (E): N 117.283 117.283 118.361 -1.078 RESID 102 (E): HA 4.721 4.721 4.649 0.072 RESID 102 (E): CA 55.592 55.592 54.792 0.800 RESID 102 (E): CB 30.564 30.564 29.976 0.588 RESID 102 (E): H 8.500 8.500 8.004 0.496 RESID 103 (K): N 118.772 118.772 121.194 -2.422 RESID 103 (K): HA 4.179 4.179 3.920 0.259 RESID 103 (K): C 175.032 175.032 176.503 -1.471 RESID 103 (K): CA 57.154 57.154 57.121 0.033 RESID 103 (K): CB 32.238 32.238 32.350 -0.112 RESID 103 (K): H 7.777 7.777 7.825 -0.048 RESID 104 (D): N 124.024 124.024 127.266 -3.242 RESID 104 (D): HA 5.032 5.032 4.635 0.397 RESID 104 (D): C 177.548 177.548 177.668 -0.120 RESID 104 (D): CA 53.882 53.882 53.673 0.209 RESID 104 (D): CB 43.420 43.420 42.638 0.782 RESID 104 (D): H 9.030 9.030 8.528 0.502 RESID 105 (E): N 125.669 125.669 120.252 5.417 RESID 105 (E): HA 4.179 4.179 4.002 0.177 RESID 105 (E): CA 59.526 59.526 58.990 0.536 RESID 105 (E): CB 30.036 30.036 29.566 0.470 RESID 105 (E): H 8.894 8.894 8.610 0.284 RESID 106 (D): N 119.257 119.257 116.324 2.933 RESID 106 (D): HA 4.180 4.180 4.763 -0.583 RESID 106 (D): C 176.018 176.018 175.617 0.401 RESID 106 (D): CA 54.750 54.750 53.612 1.138 RESID 106 (D): CB 40.250 40.250 41.205 -0.954 RESID 106 (D): H 9.838 9.838 7.831 2.007 RESID 107 (G): N 106.307 106.307 108.807 -2.500 RESID 107 (G): CA 45.125 45.125 45.499 -0.374 RESID 107 (G): H 7.945 7.945 8.091 -0.146 RESID 108 (F): N 124.389 124.389 112.967 11.422 RESID 108 (F): HA 4.670 4.670 5.141 -0.471 RESID 108 (F): C 179.501 179.501 173.252 6.249 RESID 108 (F): CA 60.288 60.288 55.208 5.080 RESID 108 (F): CB 40.506 40.506 41.316 -0.810 RESID 108 (F): H 9.739 9.739 7.030 2.709 RESID 109 (L): N 120.814 120.814 122.403 -1.589 RESID 109 (L): HA 5.038 5.038 5.038 0.000 RESID 109 (L): CA 53.479 53.479 53.240 0.239 RESID 109 (L): CB 45.197 45.197 44.428 0.769 RESID 109 (L): H 7.968 7.968 8.939 -0.971 RESID 110 (Y): N 127.403 127.403 126.897 0.506 RESID 110 (Y): HA 4.907 4.907 4.970 -0.063 RESID 110 (Y): CA 59.259 59.259 58.727 0.532 RESID 110 (Y): CB 39.469 39.469 39.834 -0.365 RESID 110 (Y): H 9.349 9.349 8.897 0.452 RESID 111 (M): N 120.344 120.344 119.716 0.628 RESID 111 (M): HA 5.543 5.543 5.412 0.131 RESID 111 (M): CA 54.341 54.341 54.352 -0.011 RESID 111 (M): CB 36.894 36.894 37.339 -0.445 RESID 111 (M): H 9.575 9.575 9.073 0.502 RESID 112 (V): N 121.026 121.026 118.164 2.862 RESID 112 (V): HA 5.938 5.938 5.256 0.682 RESID 112 (V): C 176.696 176.696 174.287 2.409 RESID 112 (V): CA 59.068 59.068 59.402 -0.334 RESID 112 (V): CB 36.180 36.180 34.883 1.297 RESID 112 (V): H 8.730 8.730 8.999 -0.269 RESID 113 (Y): N 119.995 119.995 130.213 -10.218 RESID 113 (Y): HA 6.143 6.143 5.195 0.948 RESID 113 (Y): C 173.533 173.533 173.662 -0.129 RESID 113 (Y): CA 54.165 54.165 56.431 -2.266 RESID 113 (Y): CB 43.667 43.667 38.622 5.045 RESID 113 (Y): H 8.172 8.172 8.948 -0.776 RESID 114 (A): N 120.454 120.454 130.069 -9.615 RESID 114 (A): HA 4.750 4.750 4.818 -0.068 RESID 114 (A): C 176.007 176.007 175.580 0.427 RESID 114 (A): CA 51.356 51.356 51.340 0.016 RESID 114 (A): CB 24.623 24.623 22.443 2.180 RESID 114 (A): H 8.499 8.499 9.114 -0.615 RESID 115 (S): N 115.279 115.279 112.145 3.134 RESID 115 (S): HA 4.505 4.505 5.107 -0.602 RESID 115 (S): C 172.860 172.860 173.079 -0.219 RESID 115 (S): CA 58.837 58.837 57.929 0.908 RESID 115 (S): CB 63.798 63.798 64.391 -0.593 RESID 115 (S): H 9.823 9.823 8.548 1.275 RESID 116 (Q): N 117.398 117.398 119.537 -2.139 RESID 116 (Q): HA 4.453 4.453 4.234 0.219 RESID 116 (Q): C 173.181 173.181 174.089 -0.908 RESID 116 (Q): CA 54.024 54.024 54.407 -0.383 RESID 116 (Q): CB 32.179 32.179 31.250 0.929 RESID 116 (Q): H 7.165 7.165 7.566 -0.401 RESID 117 (E): N 118.885 118.885 119.035 -0.150 RESID 117 (E): HA 3.224 3.224 2.923 0.301 RESID 117 (E): C 175.451 175.451 175.486 -0.035 RESID 117 (E): CA 56.917 56.917 57.749 -0.832 RESID 117 (E): CB 30.206 30.206 29.945 0.261 RESID 117 (E): H 7.873 7.873 8.204 -0.331 RESID 118 (T): N 110.883 110.883 109.078 1.805 RESID 118 (T): HA 4.074 4.074 4.176 -0.102 RESID 118 (T): C 173.234 173.234 173.451 -0.217 RESID 118 (T): CA 60.300 60.300 60.314 -0.014 RESID 118 (T): CB 70.118 70.118 69.869 0.249 RESID 118 (T): H 6.988 6.988 7.030 -0.042 RESID 119 (F): N 122.773 122.773 121.617 1.156 RESID 119 (F): HA 4.397 4.397 3.893 0.504 RESID 119 (F): C 175.045 175.045 175.773 -0.728 RESID 119 (F): CA 56.810 56.810 55.829 0.981 RESID 119 (F): CB 39.349 39.349 37.810 1.539 RESID 119 (F): H 8.122 8.122 7.032 1.090 N HA C CA CB H RESID 3 (S): -1.324 -0.200 -0.364 2.035 -0.843 0.584 RESID 4 (E): 1.949 -0.070 0.225 -1.676 0.327 -0.183 RESID 5 (K): 2.878 0.104 1.015 0.493 1.529 0.593 RESID 6 (T): 2.033 0.118 -1.055 -0.141 -0.128 0.343 RESID 7 (F): 8.501 -0.469 ----- 4.184 1.653 1.477 RESID 8 (K): -5.852 -0.632 ----- 2.587 2.205 1.451 RESID 9 (Q): -4.069 0.045 -4.205 -1.367 1.079 -0.201 RESID 10 (R): 1.790 -0.163 ----- 0.834 -0.445 0.094 RESID 11 (R): 2.516 -0.525 ----- -0.544 -1.033 -1.022 RESID 12 (T): 3.062 -0.381 -0.819 1.310 0.109 -0.192 RESID 13 (F): 1.527 -0.270 -0.674 0.655 0.060 0.168 RESID 14 (E): -1.485 0.070 ----- 1.174 -0.238 0.293 RESID 15 (Q): 0.924 0.003 -3.112 0.074 0.713 0.023 RESID 16 (R): 3.006 0.465 ----- 3.220 1.465 0.642 RESID 17 (V): -1.000 0.244 -4.039 -0.611 1.403 0.417 RESID 18 (E): 0.339 0.346 -2.821 -1.214 0.112 -0.512 RESID 19 (D): 1.217 0.096 -1.496 -0.186 1.366 -0.033 RESID 20 (V): -0.364 -0.298 -4.114 -0.130 0.025 -0.182 RESID 21 (R): -0.612 -0.195 ----- -0.073 -0.007 0.032 RESID 22 (L): -1.646 0.082 -1.775 -0.878 0.475 -0.090 RESID 23 (I): 3.266 0.573 -2.150 -2.983 1.676 0.001 RESID 24 (R): 3.265 -0.069 ----- -0.343 -0.822 0.209 RESID 25 (E): 0.391 -0.080 ----- 0.162 0.116 -0.719 RESID 26 (Q): 0.509 -0.284 -0.722 0.416 0.433 -0.152 RESID 27 (H): -1.205 -0.233 ----- 0.975 0.442 -0.036 RESID 28 (P): ----- 0.264 ----- 0.113 0.621 ----- RESID 29 (T): -1.056 0.460 -1.053 -2.038 -0.137 -0.616 RESID 30 (K): -2.777 -0.081 0.322 -1.077 0.644 -0.119 RESID 31 (I): 1.611 -0.191 ----- -1.484 -0.364 0.383 RESID 32 (P): ----- 0.662 -0.575 -0.588 0.040 ----- RESID 33 (V): -1.878 0.148 ----- -1.470 1.313 0.346 RESID 34 (I): 2.001 0.008 ----- -2.204 -3.007 -0.394 RESID 35 (I): 0.056 -0.418 1.858 2.026 -2.988 -0.203 RESID 36 (E): -2.058 -0.055 -0.998 -0.637 1.130 -0.108 RESID 37 (R): -4.206 -1.645 0.266 -0.437 1.290 0.021 RESID 38 (Y): 0.240 -0.021 ----- -0.959 0.147 -0.310 RESID 39 (K): 2.455 -0.131 ----- 1.245 -0.545 -0.052 RESID 40 (G): -6.261 ----- -1.046 -0.718 ----- -2.981 RESID 41 (E): 4.408 -0.212 0.685 1.637 1.198 -0.129 RESID 42 (K): 4.300 0.528 0.687 -1.060 3.929 0.431 RESID 43 (Q): 0.787 0.416 0.818 0.340 1.364 0.626 RESID 44 (L): 0.144 0.211 ----- 0.138 2.178 0.894 RESID 45 (P): ----- 0.365 ----- -1.362 0.863 ----- RESID 46 (V): -8.360 -0.231 -1.639 0.850 2.091 -0.292 RESID 47 (L): 4.681 0.196 ----- -0.238 1.485 0.289 RESID 48 (D): 2.354 -0.248 ----- 1.225 -0.749 0.169 RESID 49 (K): 3.030 0.450 4.482 -2.922 3.102 -1.181 RESID 50 (T): 6.308 0.096 ----- 1.368 -0.073 -0.002 RESID 51 (K): -1.650 -0.163 ----- -0.383 -3.412 -0.003 RESID 52 (F): 0.415 0.750 ----- -0.834 0.652 0.376 RESID 53 (L): -4.505 0.234 -1.516 -1.204 3.253 -0.068 RESID 54 (V): -1.470 0.337 ----- -0.530 2.852 0.278 RESID 55 (P): ----- -0.130 -1.736 1.188 0.802 ----- RESID 56 (D): -3.970 -0.322 ----- -1.194 0.471 -0.378 RESID 57 (H): -4.984 0.348 -1.239 -1.968 0.761 -0.927 RESID 58 (V): 2.398 0.087 2.646 -0.556 0.147 -0.311 RESID 59 (N): -1.389 0.420 -1.402 -2.702 0.648 0.437 RESID 60 (M): -4.005 0.332 ----- -0.571 -1.399 -0.633 RESID 61 (S): 0.550 0.068 2.127 0.003 -0.040 0.225 RESID 62 (E): 0.542 -0.148 -1.789 0.158 0.446 0.261 RESID 63 (L): -0.288 0.026 -0.579 -0.215 -0.242 0.152 RESID 64 (I): 0.196 -0.166 ----- 0.612 0.530 -0.280 RESID 65 (K): -1.229 -0.251 -5.200 0.697 -0.136 -0.536 RESID 66 (I): -0.011 -0.178 -1.105 1.252 0.596 0.184 RESID 67 (I): 1.012 -0.080 0.518 -1.647 -1.614 0.503 RESID 68 (R): -0.200 -0.245 -4.899 1.318 0.416 0.069 RESID 69 (R): 1.686 0.048 -5.912 0.670 -0.285 -0.166 RESID 70 (R): 5.384 -0.054 1.421 0.871 -0.312 0.282 RESID 71 (L): -1.545 -0.125 ----- 0.807 0.899 -0.082 RESID 72 (Q): -5.837 -0.313 0.645 0.139 -1.017 -0.788 RESID 73 (L): -7.795 -0.392 3.246 0.725 -2.706 -0.125 RESID 74 (N): 3.761 -0.266 -2.001 0.385 -1.266 0.630 RESID 75 (A): 0.932 -0.126 -0.215 0.162 -0.188 0.085 RESID 76 (N): -2.117 -0.056 0.078 -0.585 -0.277 0.261 RESID 77 (Q): 0.675 -0.121 -0.326 0.507 0.565 -0.037 RESID 78 (A): 0.843 -0.179 0.441 0.932 1.423 0.167 RESID 79 (F): -6.031 -0.467 -1.752 2.134 0.145 -0.228 RESID 80 (F): 1.916 0.091 0.130 0.274 -1.812 0.055 RESID 81 (L): -2.570 -0.057 ----- -0.732 2.150 -0.258 RESID 82 (L): -0.823 -0.183 -1.615 0.659 0.041 0.145 RESID 83 (V): 1.222 -0.003 -0.598 0.315 1.261 -0.261 RESID 84 (N): 1.537 -0.043 ----- -0.094 0.393 0.730 RESID 85 (G): -1.117 ----- 2.220 1.005 ----- 0.142 RESID 86 (H): -0.643 -0.039 ----- 0.091 -2.223 -0.069 RESID 87 (S): 2.279 -0.003 0.781 -0.505 0.251 0.459 RESID 88 (M): -0.912 0.014 2.203 1.100 1.286 0.128 RESID 89 (V): -1.881 0.385 0.512 -2.227 0.866 0.268 RESID 90 (S): 7.019 0.015 -0.739 0.630 -0.475 0.293 RESID 91 (V): -4.317 0.156 ----- 0.284 -0.721 0.331 RESID 92 (S): -2.069 0.160 ----- -0.709 -0.321 -0.157 RESID 93 (T): 0.290 0.108 ----- -2.225 1.492 -0.467 RESID 94 (P): ----- -0.048 ----- -0.210 0.572 ----- RESID 95 (I): 0.177 0.127 ----- 1.526 -0.041 0.515 RESID 96 (S): 0.524 -0.119 ----- -0.587 -1.300 0.397 RESID 97 (E): 0.757 0.105 ----- -0.386 0.304 -0.474 RESID 98 (V): 1.538 0.168 ----- -0.935 0.363 -0.630 RESID 99 (Y): -0.773 -0.058 -1.270 0.765 0.411 0.731 RESID 100 (E): -1.921 -0.031 -0.992 0.397 0.059 -1.037 RESID 101 (S): -5.056 0.155 1.108 -0.550 0.794 -0.476 RESID 102 (E): -1.078 0.072 ----- 0.800 0.588 0.496 RESID 103 (K): -2.422 0.259 -1.471 0.033 -0.112 -0.048 RESID 104 (D): -3.242 0.397 -0.120 0.209 0.782 0.502 RESID 105 (E): 5.417 0.177 ----- 0.536 0.470 0.284 RESID 106 (D): 2.933 -0.583 0.401 1.138 -0.954 2.007 RESID 107 (G): -2.500 ----- ----- -0.374 ----- -0.146 RESID 108 (F): 11.422 -0.471 6.249 5.080 -0.810 2.709 RESID 109 (L): -1.589 0.000 ----- 0.239 0.769 -0.971 RESID 110 (Y): 0.506 -0.063 ----- 0.532 -0.365 0.452 RESID 111 (M): 0.628 0.131 ----- -0.011 -0.445 0.502 RESID 112 (V): 2.862 0.682 2.409 -0.334 1.297 -0.269 RESID 113 (Y): -10.218 0.948 -0.129 -2.266 5.045 -0.776 RESID 114 (A): -9.615 -0.068 0.427 0.016 2.180 -0.615 RESID 115 (S): 3.134 -0.602 -0.219 0.908 -0.593 1.275 RESID 116 (Q): -2.139 0.219 -0.908 -0.383 0.929 -0.401 RESID 117 (E): -0.150 0.301 -0.035 -0.832 0.261 -0.331 RESID 118 (T): 1.805 -0.102 -0.217 -0.014 0.249 -0.042 RESID 119 (F): 1.156 0.504 -0.728 0.981 1.539 1.090 DATA CS_STAT_INFO N RMS: 3.413 ppm Count: 112 Average Difference: 0.100 +/- 3.426 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 121 Average Difference: -0.017 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 2.075 ppm Count: 73 Average Difference: 0.440 +/- 2.042 ppm DATA CS_STAT_INFO CA RMS: 1.271 ppm Count: 118 Average Difference: -0.037 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 1.334 ppm Count: 115 Average Difference: -0.369 +/- 1.288 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 112 Average Difference: -0.047 +/- 0.646 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 4.491 -0.067 RESID 2 (P): C 176.917 176.917 175.750 1.167 RESID 2 (P): CA 63.418 63.418 64.760 -1.342 RESID 2 (P): CB 32.160 32.160 30.326 1.834 RESID 3 (S): N 116.273 116.273 119.374 -3.101 RESID 3 (S): HA 4.389 4.389 4.473 -0.083 RESID 3 (S): C 174.762 174.762 174.750 0.012 RESID 3 (S): CA 58.472 58.472 58.952 -0.480 RESID 3 (S): CB 63.913 63.913 65.126 -1.213 RESID 3 (S): H 8.366 8.366 9.318 -0.952 RESID 4 (E): N 123.959 123.959 122.113 1.846 RESID 4 (E): HA 4.289 4.289 4.394 -0.105 RESID 4 (E): C 176.545 176.545 175.081 1.464 RESID 4 (E): CA 56.785 56.785 56.930 -0.145 RESID 4 (E): CB 30.200 30.200 32.358 -2.158 RESID 4 (E): H 8.513 8.513 9.019 -0.506 RESID 5 (K): N 122.165 122.165 119.947 2.218 RESID 5 (K): HA 4.508 4.508 4.541 -0.033 RESID 5 (K): C 177.178 177.178 174.967 2.211 RESID 5 (K): CA 56.000 56.000 55.429 0.571 RESID 5 (K): CB 34.758 34.758 34.799 -0.041 RESID 5 (K): H 8.198 8.198 7.814 0.384 RESID 6 (T): N 115.586 115.586 117.681 -2.095 RESID 6 (T): HA 4.426 4.426 4.140 0.286 RESID 6 (T): C 175.570 175.570 176.138 -0.568 RESID 6 (T): CA 61.120 61.120 63.592 -2.472 RESID 6 (T): CB 69.871 69.871 69.040 0.831 RESID 6 (T): H 8.423 8.423 8.524 -0.101 RESID 7 (F): N 126.100 126.100 128.553 -2.453 RESID 7 (F): HA 3.935 3.935 4.020 -0.085 RESID 7 (F): CA 63.687 63.687 61.596 2.091 RESID 7 (F): CB 39.656 39.656 39.537 0.119 RESID 7 (F): H 10.276 10.276 8.732 1.544 RESID 8 (K): N 115.026 115.026 120.431 -5.405 RESID 8 (K): HA 3.800 3.800 4.016 -0.216 RESID 8 (K): CA 59.944 59.944 58.096 1.847 RESID 8 (K): CB 33.852 33.852 31.307 2.545 RESID 8 (K): H 8.707 8.707 8.286 0.421 RESID 9 (Q): N 113.774 113.774 117.225 -3.451 RESID 9 (Q): HA 4.178 4.178 4.133 0.045 RESID 9 (Q): C 173.193 173.193 177.650 -4.457 RESID 9 (Q): CA 56.741 56.741 58.111 -1.370 RESID 9 (Q): CB 30.065 30.065 29.093 0.972 RESID 9 (Q): H 7.343 7.343 8.037 -0.694 RESID 10 (R): N 119.156 119.156 118.137 1.019 RESID 10 (R): HA 4.248 4.248 4.427 -0.179 RESID 10 (R): CA 57.555 57.555 56.224 1.331 RESID 10 (R): CB 31.771 31.771 31.900 -0.129 RESID 10 (R): H 7.912 7.912 7.643 0.269 RESID 11 (R): N 120.777 120.777 121.103 -0.326 RESID 11 (R): HA 4.685 4.685 4.594 0.091 RESID 11 (R): CA 53.161 53.161 54.271 -1.110 RESID 11 (R): CB 32.773 32.773 31.724 1.049 RESID 11 (R): H 7.341 7.341 7.992 -0.651 RESID 12 (T): N 116.696 116.696 118.801 -2.105 RESID 12 (T): HA 4.358 4.358 4.386 -0.028 RESID 12 (T): C 175.056 175.056 175.514 -0.458 RESID 12 (T): CA 61.795 61.795 60.779 1.016 RESID 12 (T): CB 71.050 71.050 70.130 0.920 RESID 12 (T): H 8.855 8.855 8.386 0.469 RESID 13 (F): N 123.894 123.894 122.987 0.907 RESID 13 (F): HA 4.043 4.043 4.136 -0.093 RESID 13 (F): C 176.234 176.234 177.045 -0.811 RESID 13 (F): CA 62.947 62.947 62.219 0.728 RESID 13 (F): CB 39.571 39.571 39.198 0.373 RESID 13 (F): H 9.221 9.221 8.784 0.437 RESID 14 (E): N 116.516 116.516 116.499 0.017 RESID 14 (E): HA 3.812 3.812 3.696 0.116 RESID 14 (E): CA 60.699 60.699 59.262 1.437 RESID 14 (E): CB 28.943 28.943 28.638 0.305 RESID 14 (E): H 9.002 9.002 9.022 -0.020 RESID 15 (Q): N 119.291 119.291 119.593 -0.302 RESID 15 (Q): HA 4.024 4.024 4.070 -0.046 RESID 15 (Q): C 175.263 175.263 178.697 -3.434 RESID 15 (Q): CA 58.800 58.800 58.656 0.144 RESID 15 (Q): CB 29.300 29.300 28.651 0.649 RESID 15 (Q): H 7.706 7.706 7.856 -0.150 RESID 16 (R): N 122.883 122.883 120.169 2.714 RESID 16 (R): HA 4.235 4.235 4.228 0.007 RESID 16 (R): CA 61.660 61.660 59.670 1.990 RESID 16 (R): CB 30.877 30.877 30.440 0.437 RESID 16 (R): H 8.567 8.567 8.116 0.451 RESID 17 (V): N 118.523 118.523 120.721 -2.198 RESID 17 (V): HA 3.865 3.865 3.531 0.334 RESID 17 (V): C 174.213 174.213 178.013 -3.800 RESID 17 (V): CA 65.550 65.550 66.436 -0.886 RESID 17 (V): CB 32.171 32.171 31.436 0.735 RESID 17 (V): H 8.430 8.430 8.417 0.013 RESID 18 (E): N 120.170 120.170 119.809 0.361 RESID 18 (E): HA 4.212 4.212 3.963 0.249 RESID 18 (E): C 175.758 175.758 179.053 -3.295 RESID 18 (E): CA 58.488 58.488 59.410 -0.922 RESID 18 (E): CB 29.360 29.360 28.849 0.511 RESID 18 (E): H 7.423 7.423 7.907 -0.484 RESID 19 (D): N 121.273 121.273 120.841 0.432 RESID 19 (D): HA 4.384 4.384 4.386 -0.002 RESID 19 (D): C 177.016 177.016 179.130 -2.114 RESID 19 (D): CA 56.900 56.900 57.417 -0.517 RESID 19 (D): CB 41.884 41.884 40.506 1.378 RESID 19 (D): H 7.955 7.955 8.361 -0.406 RESID 20 (V): N 119.523 119.523 120.272 -0.749 RESID 20 (V): HA 3.232 3.232 3.836 -0.604 RESID 20 (V): C 173.876 173.876 177.401 -3.525 RESID 20 (V): CA 66.128 66.128 65.899 0.229 RESID 20 (V): CB 31.099 31.099 32.156 -1.057 RESID 20 (V): H 7.818 7.818 8.295 -0.477 RESID 21 (R): N 120.310 120.310 120.464 -0.154 RESID 21 (R): HA 3.803 3.803 3.925 -0.122 RESID 21 (R): CA 59.934 59.934 59.971 -0.037 RESID 21 (R): CB 30.076 30.076 30.232 -0.156 RESID 21 (R): H 8.037 8.037 8.092 -0.055 RESID 22 (L): N 118.660 118.660 120.280 -1.620 RESID 22 (L): HA 4.094 4.094 3.988 0.106 RESID 22 (L): C 177.626 177.626 179.190 -1.564 RESID 22 (L): CA 57.738 57.738 58.040 -0.302 RESID 22 (L): CB 42.222 42.222 41.911 0.311 RESID 22 (L): H 8.050 8.050 8.454 -0.404 RESID 23 (I): N 122.825 122.825 119.543 3.282 RESID 23 (I): HA 4.122 4.122 3.689 0.433 RESID 23 (I): C 176.226 176.226 177.840 -1.614 RESID 23 (I): CA 61.243 61.243 64.346 -3.103 RESID 23 (I): CB 38.268 38.268 37.454 0.814 RESID 23 (I): H 8.390 8.390 8.121 0.269 RESID 24 (R): N 122.365 122.365 120.514 1.851 RESID 24 (R): HA 4.017 4.017 4.064 -0.047 RESID 24 (R): CA 57.684 57.684 58.620 -0.936 RESID 24 (R): CB 28.817 28.817 29.698 -0.881 RESID 24 (R): H 8.540 8.540 7.938 0.602 RESID 25 (E): N 118.383 118.383 117.786 0.597 RESID 25 (E): HA 4.044 4.044 4.166 -0.122 RESID 25 (E): CA 58.680 58.680 58.581 0.099 RESID 25 (E): CB 29.850 29.850 29.743 0.107 RESID 25 (E): H 7.287 7.287 7.810 -0.523 RESID 26 (Q): N 117.165 117.165 115.809 1.356 RESID 26 (Q): HA 3.948 3.948 4.265 -0.317 RESID 26 (Q): C 176.221 176.221 176.909 -0.688 RESID 26 (Q): CA 57.638 57.638 56.813 0.825 RESID 26 (Q): CB 30.320 30.320 29.497 0.823 RESID 26 (Q): H 7.423 7.423 8.092 -0.669 RESID 27 (H): N 117.140 117.140 118.542 -1.402 RESID 27 (H): HA 4.866 4.866 5.078 -0.212 RESID 27 (H): CA 53.305 53.305 52.634 0.671 RESID 27 (H): CB 30.917 30.917 30.451 0.466 RESID 27 (H): H 8.254 8.254 8.298 -0.044 RESID 28 (P): HA 4.609 4.609 4.530 0.079 RESID 28 (P): CA 64.881 64.881 64.673 0.208 RESID 28 (P): CB 32.554 32.554 32.119 0.435 RESID 29 (T): N 107.339 107.339 105.642 1.697 RESID 29 (T): HA 4.644 4.644 4.314 0.330 RESID 29 (T): C 172.933 172.933 174.144 -1.211 RESID 29 (T): CA 60.600 60.600 62.729 -2.129 RESID 29 (T): CB 68.520 68.520 69.021 -0.501 RESID 29 (T): H 7.764 7.764 8.308 -0.544 RESID 30 (K): N 118.273 118.273 120.736 -2.463 RESID 30 (K): HA 4.926 4.926 5.000 -0.074 RESID 30 (K): C 175.010 175.010 175.329 -0.319 RESID 30 (K): CA 53.740 53.740 54.906 -1.166 RESID 30 (K): CB 36.445 36.445 35.385 1.060 RESID 30 (K): H 7.478 7.478 7.601 -0.123 RESID 31 (I): N 123.498 123.498 122.734 0.764 RESID 31 (I): HA 4.139 4.139 4.206 -0.067 RESID 31 (I): CA 54.669 54.669 56.029 -1.360 RESID 31 (I): CB 38.427 38.427 38.358 0.069 RESID 31 (I): H 9.235 9.235 8.845 0.390 RESID 32 (P): HA 5.212 5.212 4.868 0.344 RESID 32 (P): C 174.832 174.832 175.564 -0.732 RESID 32 (P): CA 61.678 61.678 62.003 -0.325 RESID 32 (P): CB 30.993 30.993 32.441 -1.448 RESID 33 (V): N 124.964 124.964 123.497 1.467 RESID 33 (V): HA 5.234 5.234 4.779 0.455 RESID 33 (V): CA 59.611 59.611 60.724 -1.113 RESID 33 (V): CB 35.711 35.711 35.501 0.210 RESID 33 (V): H 9.289 9.289 8.946 0.343 RESID 34 (I): N 127.908 127.908 127.424 0.484 RESID 34 (I): HA 4.742 4.742 4.593 0.149 RESID 34 (I): CA 56.330 56.330 59.120 -2.791 RESID 34 (I): CB 36.629 36.629 40.154 -3.525 RESID 34 (I): H 8.594 8.594 8.828 -0.234 RESID 35 (I): N 125.405 125.405 127.129 -1.724 RESID 35 (I): HA 4.879 4.879 5.137 -0.258 RESID 35 (I): C 176.126 176.126 173.630 2.496 RESID 35 (I): CA 60.923 60.923 59.267 1.655 RESID 35 (I): CB 38.968 38.968 41.526 -2.558 RESID 35 (I): H 8.545 8.545 8.882 -0.337 RESID 36 (E): N 124.153 124.153 127.825 -3.672 RESID 36 (E): HA 4.789 4.789 4.902 -0.113 RESID 36 (E): C 173.645 173.645 175.092 -1.447 RESID 36 (E): CA 54.282 54.282 54.071 0.212 RESID 36 (E): CB 35.401 35.401 34.410 0.991 RESID 36 (E): H 8.363 8.363 8.703 -0.340 RESID 37 (R): N 123.957 123.957 127.963 -4.006 RESID 37 (R): HA 2.804 2.804 4.072 -1.268 RESID 37 (R): C 176.456 176.456 176.182 0.274 RESID 37 (R): CA 56.120 56.120 56.625 -0.505 RESID 37 (R): CB 31.500 31.500 30.748 0.752 RESID 37 (R): H 8.853 8.853 8.881 -0.028 RESID 38 (Y): N 129.636 129.636 128.010 1.626 RESID 38 (Y): HA 4.311 4.311 4.342 -0.031 RESID 38 (Y): CA 57.907 57.907 58.424 -0.517 RESID 38 (Y): CB 39.567 39.567 39.154 0.413 RESID 38 (Y): H 8.663 8.663 8.463 0.200 RESID 39 (K): N 130.772 130.772 128.567 2.205 RESID 39 (K): HA 3.848 3.848 3.815 0.033 RESID 39 (K): CA 58.986 58.986 58.291 0.695 RESID 39 (K): CB 31.777 31.777 32.005 -0.228 RESID 39 (K): H 8.389 8.389 8.459 -0.070 RESID 40 (G): N 106.013 106.013 103.565 2.448 RESID 40 (G): C 173.407 173.407 174.287 -0.880 RESID 40 (G): CA 44.796 44.796 44.515 0.281 RESID 40 (G): H 5.643 5.643 6.554 -0.911 RESID 41 (E): N 123.519 123.519 119.924 3.595 RESID 41 (E): HA 4.265 4.265 4.478 -0.213 RESID 41 (E): C 176.231 176.231 175.426 0.805 RESID 41 (E): CA 56.365 56.365 55.951 0.414 RESID 41 (E): CB 31.077 31.077 31.501 -0.424 RESID 41 (E): H 7.464 7.464 7.131 0.333 RESID 42 (K): N 124.405 124.405 128.323 -3.918 RESID 42 (K): HA 4.669 4.669 4.385 0.284 RESID 42 (K): C 177.170 177.170 176.409 0.761 RESID 42 (K): CA 55.750 55.750 55.223 0.527 RESID 42 (K): CB 34.929 34.929 30.922 4.007 RESID 42 (K): H 8.895 8.895 8.484 0.411 RESID 43 (Q): N 119.903 119.903 118.566 1.337 RESID 43 (Q): HA 4.541 4.541 4.140 0.401 RESID 43 (Q): C 177.260 177.260 176.608 0.652 RESID 43 (Q): CA 57.566 57.566 57.216 0.350 RESID 43 (Q): CB 30.620 30.620 28.704 1.916 RESID 43 (Q): H 8.459 8.459 7.730 0.729 RESID 44 (L): N 121.272 121.272 121.559 -0.287 RESID 44 (L): HA 4.726 4.726 4.602 0.124 RESID 44 (L): CA 53.165 53.165 52.426 0.739 RESID 44 (L): CB 43.444 43.444 41.516 1.928 RESID 44 (L): H 9.002 9.002 7.931 1.071 RESID 45 (P): HA 4.722 4.722 4.396 0.326 RESID 45 (P): CA 62.169 62.169 63.447 -1.278 RESID 45 (P): CB 32.722 32.722 31.863 0.859 RESID 46 (V): N 118.403 118.403 120.181 -1.778 RESID 46 (V): HA 4.009 4.009 4.123 -0.114 RESID 46 (V): C 173.416 173.416 175.115 -1.699 RESID 46 (V): CA 62.413 62.413 61.700 0.712 RESID 46 (V): CB 33.087 33.087 30.462 2.625 RESID 46 (V): H 8.349 8.349 8.292 0.057 RESID 47 (L): N 128.653 128.653 122.764 5.889 RESID 47 (L): HA 4.452 4.452 4.325 0.127 RESID 47 (L): CA 54.758 54.758 54.915 -0.157 RESID 47 (L): CB 44.076 44.076 42.450 1.627 RESID 47 (L): H 8.064 8.064 7.606 0.458 RESID 48 (D): N 121.042 121.042 121.116 -0.074 RESID 48 (D): HA 4.347 4.347 4.600 -0.253 RESID 48 (D): CA 55.600 55.600 53.289 2.311 RESID 48 (D): CB 40.407 40.407 38.789 1.618 RESID 48 (D): H 8.649 8.649 8.839 -0.190 RESID 49 (K): N 118.877 118.877 121.449 -2.572 RESID 49 (K): HA 4.541 4.541 4.198 0.343 RESID 49 (K): C 179.744 179.744 176.750 2.994 RESID 49 (K): CA 54.099 54.099 55.989 -1.890 RESID 49 (K): CB 35.378 35.378 30.226 5.152 RESID 49 (K): H 7.287 7.287 7.599 -0.312 RESID 50 (T): N 114.691 114.691 112.707 1.984 RESID 50 (T): HA 4.628 4.628 4.349 0.279 RESID 50 (T): CA 63.920 63.920 64.612 -0.692 RESID 50 (T): CB 71.365 71.365 69.533 1.832 RESID 50 (T): H 8.064 8.064 7.610 0.454 RESID 51 (K): N 120.273 120.273 119.494 0.779 RESID 51 (K): HA 4.570 4.570 4.738 -0.168 RESID 51 (K): CA 54.997 54.997 54.789 0.208 RESID 51 (K): CB 32.700 32.700 35.020 -2.320 RESID 51 (K): H 7.192 7.192 7.071 0.121 RESID 52 (F): N 121.816 121.816 119.215 2.601 RESID 52 (F): HA 5.503 5.503 4.623 0.880 RESID 52 (F): CA 56.104 56.104 56.934 -0.830 RESID 52 (F): CB 43.188 43.188 43.328 -0.140 RESID 52 (F): H 9.466 9.466 8.874 0.592 RESID 53 (L): N 120.846 120.846 123.118 -2.272 RESID 53 (L): HA 5.135 5.135 5.331 -0.196 RESID 53 (L): C 175.042 175.042 175.683 -0.641 RESID 53 (L): CA 52.916 52.916 53.299 -0.383 RESID 53 (L): CB 45.242 45.242 44.886 0.356 RESID 53 (L): H 8.608 8.608 8.532 0.076 RESID 54 (V): N 123.773 123.773 122.787 0.986 RESID 54 (V): HA 4.755 4.755 4.522 0.233 RESID 54 (V): CA 58.622 58.622 58.619 0.003 RESID 54 (V): CB 35.150 35.150 35.447 -0.297 RESID 54 (V): H 8.801 8.801 8.769 0.032 RESID 55 (P): HA 4.435 4.435 4.637 -0.202 RESID 55 (P): C 176.427 176.427 177.990 -1.563 RESID 55 (P): CA 64.298 64.298 62.957 1.341 RESID 55 (P): CB 32.822 32.822 32.050 0.772 RESID 56 (D): N 121.214 121.214 124.342 -3.128 RESID 56 (D): HA 3.880 3.880 4.281 -0.401 RESID 56 (D): CA 56.742 56.742 57.526 -0.784 RESID 56 (D): CB 40.481 40.481 40.256 0.225 RESID 56 (D): H 8.336 8.336 8.809 -0.473 RESID 57 (H): N 114.277 114.277 116.356 -2.079 RESID 57 (H): HA 4.772 4.772 4.553 0.219 RESID 57 (H): C 174.806 174.806 175.795 -0.989 RESID 57 (H): CA 55.688 55.688 57.387 -1.699 RESID 57 (H): CB 30.450 30.450 29.678 0.772 RESID 57 (H): H 7.464 7.464 8.331 -0.867 RESID 58 (V): N 123.531 123.531 121.686 1.845 RESID 58 (V): HA 3.909 3.909 3.927 -0.018 RESID 58 (V): C 177.148 177.148 175.527 1.621 RESID 58 (V): CA 62.900 62.900 63.123 -0.223 RESID 58 (V): CB 32.320 32.320 31.312 1.008 RESID 58 (V): H 7.261 7.261 7.868 -0.607 RESID 59 (N): N 124.147 124.147 125.572 -1.425 RESID 59 (N): HA 5.174 5.174 5.039 0.135 RESID 59 (N): C 175.176 175.176 177.264 -2.088 RESID 59 (N): CA 51.374 51.374 52.478 -1.104 RESID 59 (N): CB 40.038 40.038 39.899 0.139 RESID 59 (N): H 8.819 8.819 8.684 0.135 RESID 60 (M): N 117.583 117.583 121.375 -3.792 RESID 60 (M): HA 4.425 4.425 4.072 0.353 RESID 60 (M): CA 57.271 57.271 57.836 -0.565 RESID 60 (M): CB 30.063 30.063 31.296 -1.233 RESID 60 (M): H 8.023 8.023 8.863 -0.840 RESID 61 (S): N 115.027 115.027 114.422 0.605 RESID 61 (S): HA 4.138 4.138 4.059 0.079 RESID 61 (S): C 178.809 178.809 176.492 2.317 RESID 61 (S): CA 61.553 61.553 61.910 -0.357 RESID 61 (S): CB 62.581 62.581 62.898 -0.317 RESID 61 (S): H 8.350 8.350 8.012 0.338 RESID 62 (E): N 123.657 123.657 122.011 1.646 RESID 62 (E): HA 3.979 3.979 4.109 -0.130 RESID 62 (E): C 176.456 176.456 178.530 -2.074 RESID 62 (E): CA 58.726 58.726 58.939 -0.213 RESID 62 (E): CB 29.700 29.700 29.267 0.433 RESID 62 (E): H 7.994 7.994 7.492 0.502 RESID 63 (L): N 121.225 121.225 121.535 -0.310 RESID 63 (L): HA 3.949 3.949 3.953 -0.004 RESID 63 (L): C 178.113 178.113 178.501 -0.388 RESID 63 (L): CA 57.860 57.860 58.188 -0.327 RESID 63 (L): CB 41.526 41.526 41.810 -0.284 RESID 63 (L): H 8.223 8.223 8.181 0.042 RESID 64 (I): N 119.273 119.273 119.604 -0.331 RESID 64 (I): HA 3.375 3.375 3.492 -0.117 RESID 64 (I): CA 66.723 66.723 65.793 0.930 RESID 64 (I): CB 38.161 38.161 37.530 0.631 RESID 64 (I): H 8.301 8.301 8.567 -0.266 RESID 65 (K): N 119.143 119.143 120.096 -0.953 RESID 65 (K): HA 3.703 3.703 3.925 -0.222 RESID 65 (K): C 173.869 173.869 178.965 -5.096 RESID 65 (K): CA 60.451 60.451 59.865 0.586 RESID 65 (K): CB 32.300 32.300 32.245 0.055 RESID 65 (K): H 7.300 7.300 8.065 -0.765 RESID 66 (I): N 120.527 120.527 121.267 -0.740 RESID 66 (I): HA 3.541 3.541 3.750 -0.209 RESID 66 (I): C 176.459 176.459 177.467 -1.008 RESID 66 (I): CA 65.290 65.290 63.969 1.321 RESID 66 (I): CB 38.254 38.254 37.749 0.505 RESID 66 (I): H 8.048 8.048 7.526 0.522 RESID 67 (I): N 121.527 121.527 120.896 0.631 RESID 67 (I): HA 3.336 3.336 3.480 -0.144 RESID 67 (I): C 178.102 178.102 178.027 0.075 RESID 67 (I): CA 63.952 63.952 64.111 -0.159 RESID 67 (I): CB 35.891 35.891 36.234 -0.343 RESID 67 (I): H 8.308 8.308 8.238 0.070 RESID 68 (R): N 119.384 119.384 119.904 -0.520 RESID 68 (R): HA 2.970 2.970 3.334 -0.364 RESID 68 (R): C 172.723 172.723 178.073 -5.350 RESID 68 (R): CA 60.704 60.704 59.544 1.160 RESID 68 (R): CB 30.320 30.320 29.989 0.331 RESID 68 (R): H 8.336 8.336 8.280 0.056 RESID 69 (R): N 117.648 117.648 117.636 0.012 RESID 69 (R): HA 4.138 4.138 3.967 0.171 RESID 69 (R): C 172.480 172.480 178.394 -5.914 RESID 69 (R): CA 58.645 58.645 58.665 -0.020 RESID 69 (R): CB 29.779 29.779 30.029 -0.250 RESID 69 (R): H 7.432 7.432 7.797 -0.365 RESID 70 (R): N 124.006 124.006 117.816 6.190 RESID 70 (R): HA 4.074 4.074 4.105 -0.031 RESID 70 (R): C 178.799 178.799 177.287 1.512 RESID 70 (R): CA 58.385 58.385 57.779 0.606 RESID 70 (R): CB 30.043 30.043 30.661 -0.618 RESID 70 (R): H 8.212 8.212 7.895 0.317 RESID 71 (L): N 117.764 117.764 118.996 -1.232 RESID 71 (L): HA 4.085 4.085 4.235 -0.150 RESID 71 (L): CA 55.063 55.063 54.435 0.627 RESID 71 (L): CB 43.100 43.100 42.502 0.598 RESID 71 (L): H 7.750 7.750 7.612 0.138 RESID 72 (Q): N 115.522 115.522 121.038 -5.516 RESID 72 (Q): HA 3.839 3.839 4.187 -0.348 RESID 72 (Q): C 175.744 175.744 175.493 0.251 RESID 72 (Q): CA 56.409 56.409 55.779 0.630 RESID 72 (Q): CB 25.959 25.959 26.593 -0.634 RESID 72 (Q): H 7.751 7.751 8.619 -0.868 RESID 73 (L): N 115.900 115.900 120.986 -5.086 RESID 73 (L): HA 4.254 4.254 4.356 -0.102 RESID 73 (L): C 178.568 178.568 176.361 2.207 RESID 73 (L): CA 54.468 54.468 54.499 -0.031 RESID 73 (L): CB 42.050 42.050 42.424 -0.374 RESID 73 (L): H 7.573 7.573 7.685 -0.112 RESID 74 (N): N 122.154 122.154 117.805 4.349 RESID 74 (N): HA 4.684 4.684 4.768 -0.084 RESID 74 (N): C 174.122 174.122 175.736 -1.614 RESID 74 (N): CA 52.724 52.724 52.563 0.161 RESID 74 (N): CB 39.579 39.579 40.883 -1.304 RESID 74 (N): H 8.949 8.949 8.155 0.794 RESID 75 (A): N 124.274 124.274 124.773 -0.499 RESID 75 (A): HA 3.972 3.972 4.166 -0.194 RESID 75 (A): C 178.113 178.113 178.088 0.025 RESID 75 (A): CA 54.900 54.900 54.217 0.683 RESID 75 (A): CB 18.708 18.708 18.825 -0.117 RESID 75 (A): H 8.690 8.690 8.715 -0.025 RESID 76 (N): N 112.911 112.911 115.344 -2.433 RESID 76 (N): HA 4.589 4.589 4.681 -0.092 RESID 76 (N): C 175.515 175.515 175.672 -0.157 RESID 76 (N): CA 53.276 53.276 54.072 -0.796 RESID 76 (N): CB 38.343 38.343 38.995 -0.652 RESID 76 (N): H 8.340 8.340 8.357 -0.017 RESID 77 (Q): N 121.144 121.144 119.607 1.537 RESID 77 (Q): HA 4.287 4.287 4.466 -0.179 RESID 77 (Q): C 175.053 175.053 175.194 -0.141 RESID 77 (Q): CA 55.856 55.856 55.097 0.759 RESID 77 (Q): CB 30.320 30.320 29.483 0.837 RESID 77 (Q): H 7.546 7.546 7.644 -0.098 RESID 78 (A): N 131.146 131.146 126.915 4.231 RESID 78 (A): HA 4.179 4.179 4.411 -0.232 RESID 78 (A): C 176.453 176.453 176.118 0.335 RESID 78 (A): CA 52.852 52.852 51.953 0.900 RESID 78 (A): CB 20.074 20.074 19.732 0.342 RESID 78 (A): H 8.730 8.730 8.460 0.270 RESID 79 (F): N 119.860 119.860 124.614 -4.754 RESID 79 (F): HA 4.453 4.453 5.132 -0.679 RESID 79 (F): C 171.834 171.834 172.623 -0.789 RESID 79 (F): CA 59.115 59.115 57.457 1.658 RESID 79 (F): CB 42.246 42.246 42.444 -0.199 RESID 79 (F): H 7.601 7.601 8.202 -0.601 RESID 80 (F): N 126.800 126.800 123.895 2.905 RESID 80 (F): HA 4.396 4.396 4.467 -0.071 RESID 80 (F): C 173.169 173.169 173.069 0.100 RESID 80 (F): CA 56.859 56.859 56.380 0.479 RESID 80 (F): CB 41.946 41.946 43.228 -1.282 RESID 80 (F): H 8.504 8.504 8.755 -0.251 RESID 81 (L): N 122.590 122.590 125.214 -2.624 RESID 81 (L): HA 4.902 4.902 4.691 0.211 RESID 81 (L): CA 53.108 53.108 54.025 -0.917 RESID 81 (L): CB 45.781 45.781 43.338 2.443 RESID 81 (L): H 8.159 8.159 8.411 -0.252 RESID 82 (L): N 126.414 126.414 126.138 0.276 RESID 82 (L): HA 4.807 4.807 5.089 -0.282 RESID 82 (L): C 174.204 174.204 175.622 -1.418 RESID 82 (L): CA 54.200 54.200 53.294 0.906 RESID 82 (L): CB 43.650 43.650 44.891 -1.241 RESID 82 (L): H 9.347 9.347 9.282 0.065 RESID 83 (V): N 123.910 123.910 122.466 1.444 RESID 83 (V): HA 4.466 4.466 4.597 -0.131 RESID 83 (V): C 175.891 175.891 176.530 -0.639 RESID 83 (V): CA 61.339 61.339 60.861 0.478 RESID 83 (V): CB 34.013 34.013 32.612 1.401 RESID 83 (V): H 8.676 8.676 9.035 -0.359 RESID 84 (N): N 127.149 127.149 128.338 -1.189 RESID 84 (N): HA 4.384 4.384 4.428 -0.044 RESID 84 (N): CA 54.494 54.494 54.347 0.146 RESID 84 (N): CB 37.933 37.933 36.828 1.105 RESID 84 (N): H 9.630 9.630 8.952 0.678 RESID 85 (G): N 101.905 101.905 101.956 -0.051 RESID 85 (G): C 175.112 175.112 173.854 1.258 RESID 85 (G): CA 45.624 45.624 45.687 -0.062 RESID 85 (G): H 8.670 8.670 8.766 -0.096 RESID 86 (H): N 117.905 117.905 118.860 -0.955 RESID 86 (H): HA 5.039 5.039 5.071 -0.032 RESID 86 (H): CA 53.890 53.890 54.261 -0.371 RESID 86 (H): CB 30.888 30.888 31.869 -0.981 RESID 86 (H): H 7.927 7.927 7.833 0.094 RESID 87 (S): N 118.646 118.646 119.211 -0.565 RESID 87 (S): HA 4.397 4.397 4.536 -0.139 RESID 87 (S): C 175.275 175.275 174.917 0.358 RESID 87 (S): CA 58.414 58.414 59.159 -0.745 RESID 87 (S): CB 63.772 63.772 63.533 0.239 RESID 87 (S): H 8.927 8.927 9.480 -0.553 RESID 88 (M): N 126.013 126.013 126.588 -0.575 RESID 88 (M): HA 4.851 4.851 4.861 -0.010 RESID 88 (M): C 178.796 178.796 177.094 1.702 RESID 88 (M): CA 54.727 54.727 53.632 1.095 RESID 88 (M): CB 33.309 33.309 32.683 0.626 RESID 88 (M): H 9.088 9.088 9.002 0.086 RESID 89 (V): N 121.153 121.153 120.064 1.089 RESID 89 (V): HA 4.057 4.057 3.832 0.225 RESID 89 (V): C 176.695 176.695 176.175 0.520 RESID 89 (V): CA 63.592 63.592 65.483 -1.891 RESID 89 (V): CB 32.422 32.422 30.663 1.759 RESID 89 (V): H 8.144 8.144 7.586 0.558 RESID 90 (S): N 116.778 116.778 112.475 4.303 RESID 90 (S): HA 4.561 4.561 4.440 0.121 RESID 90 (S): C 173.898 173.898 175.045 -1.147 RESID 90 (S): CA 57.895 57.895 58.149 -0.254 RESID 90 (S): CB 63.133 63.133 63.352 -0.219 RESID 90 (S): H 8.322 8.322 7.967 0.355 RESID 91 (V): N 120.735 120.735 123.317 -2.582 RESID 91 (V): HA 4.286 4.286 4.181 0.105 RESID 91 (V): CA 62.846 62.846 61.736 1.110 RESID 91 (V): CB 32.069 32.069 33.370 -1.301 RESID 91 (V): H 8.036 8.036 7.518 0.518 RESID 92 (S): N 118.146 118.146 120.400 -2.254 RESID 92 (S): HA 4.549 4.549 4.415 0.134 RESID 92 (S): CA 57.813 57.813 58.577 -0.764 RESID 92 (S): CB 63.488 63.488 63.648 -0.160 RESID 92 (S): H 8.470 8.470 8.635 -0.165 RESID 93 (T): N 119.747 119.747 118.254 1.493 RESID 93 (T): HA 4.467 4.467 4.387 0.080 RESID 93 (T): CA 61.005 61.005 62.766 -1.761 RESID 93 (T): CB 70.592 70.592 69.366 1.226 RESID 93 (T): H 7.382 7.382 7.721 -0.339 RESID 94 (P): HA 4.424 4.424 4.664 -0.240 RESID 94 (P): CA 63.060 63.060 62.565 0.496 RESID 94 (P): CB 32.798 32.798 32.381 0.417 RESID 95 (I): N 124.894 124.894 125.189 -0.295 RESID 95 (I): HA 3.984 3.984 3.853 0.131 RESID 95 (I): CA 63.963 63.963 62.607 1.356 RESID 95 (I): CB 38.200 38.200 38.122 0.078 RESID 95 (I): H 9.358 9.358 8.945 0.413 RESID 96 (S): N 117.523 117.523 115.694 1.829 RESID 96 (S): HA 4.004 4.004 4.156 -0.152 RESID 96 (S): CA 61.700 61.700 62.104 -0.404 RESID 96 (S): CB 61.400 61.400 62.790 -1.390 RESID 96 (S): H 8.202 8.202 7.773 0.429 RESID 97 (E): N 123.657 123.657 121.163 2.494 RESID 97 (E): HA 4.282 4.282 4.160 0.122 RESID 97 (E): CA 58.700 58.700 59.040 -0.340 RESID 97 (E): CB 29.800 29.800 29.478 0.322 RESID 97 (E): H 7.301 7.301 7.745 -0.444 RESID 98 (V): N 121.907 121.907 120.296 1.611 RESID 98 (V): HA 3.797 3.797 3.703 0.094 RESID 98 (V): CA 65.949 65.949 66.587 -0.638 RESID 98 (V): CB 32.186 32.186 31.277 0.909 RESID 98 (V): H 7.410 7.410 7.729 -0.319 RESID 99 (Y): N 119.526 119.526 121.629 -2.103 RESID 99 (Y): HA 4.016 4.016 4.012 0.004 RESID 99 (Y): C 175.741 175.741 177.596 -1.855 RESID 99 (Y): CA 62.229 62.229 62.147 0.082 RESID 99 (Y): CB 38.967 38.967 38.694 0.273 RESID 99 (Y): H 9.071 9.071 8.584 0.487 RESID 100 (E): N 114.405 114.405 116.383 -1.978 RESID 100 (E): HA 3.850 3.850 3.651 0.199 RESID 100 (E): C 178.094 178.094 177.593 0.501 RESID 100 (E): CA 58.920 58.920 58.649 0.271 RESID 100 (E): CB 29.481 29.481 29.088 0.393 RESID 100 (E): H 7.342 7.342 8.407 -1.065 RESID 101 (S): N 109.656 109.656 112.829 -3.173 RESID 101 (S): HA 4.529 4.529 4.380 0.149 RESID 101 (S): C 176.681 176.681 175.841 0.840 RESID 101 (S): CA 60.313 60.313 60.053 0.260 RESID 101 (S): CB 64.703 64.703 64.108 0.595 RESID 101 (S): H 7.410 7.410 7.696 -0.286 RESID 102 (E): N 117.283 117.283 119.894 -2.611 RESID 102 (E): HA 4.721 4.721 4.563 0.158 RESID 102 (E): CA 55.592 55.592 54.482 1.110 RESID 102 (E): CB 30.564 30.564 30.882 -0.318 RESID 102 (E): H 8.500 8.500 8.127 0.373 RESID 103 (K): N 118.772 118.772 119.459 -0.687 RESID 103 (K): HA 4.179 4.179 4.440 -0.261 RESID 103 (K): C 175.032 175.032 176.079 -1.047 RESID 103 (K): CA 57.154 57.154 56.831 0.323 RESID 103 (K): CB 32.238 32.238 32.707 -0.469 RESID 103 (K): H 7.777 7.777 7.717 0.060 RESID 104 (D): N 124.024 124.024 124.801 -0.777 RESID 104 (D): HA 5.032 5.032 4.901 0.131 RESID 104 (D): C 177.548 177.548 177.636 -0.088 RESID 104 (D): CA 53.882 53.882 52.661 1.221 RESID 104 (D): CB 43.420 43.420 42.510 0.910 RESID 104 (D): H 9.030 9.030 8.691 0.339 RESID 105 (E): N 125.669 125.669 120.667 5.002 RESID 105 (E): HA 4.179 4.179 4.116 0.063 RESID 105 (E): CA 59.526 59.526 59.487 0.039 RESID 105 (E): CB 30.036 30.036 29.378 0.658 RESID 105 (E): H 8.894 8.894 8.863 0.031 RESID 106 (D): N 119.257 119.257 116.911 2.346 RESID 106 (D): HA 4.180 4.180 4.428 -0.248 RESID 106 (D): C 176.018 176.018 176.269 -0.251 RESID 106 (D): CA 54.750 54.750 55.185 -0.435 RESID 106 (D): CB 40.250 40.250 40.193 0.057 RESID 106 (D): H 9.838 9.838 8.437 1.401 RESID 107 (G): N 106.307 106.307 105.113 1.194 RESID 107 (G): CA 45.125 45.125 45.617 -0.492 RESID 107 (G): H 7.945 7.945 8.128 -0.183 RESID 108 (F): N 124.389 124.389 115.382 9.007 RESID 108 (F): HA 4.670 4.670 5.124 -0.454 RESID 108 (F): C 179.501 179.501 174.299 5.202 RESID 108 (F): CA 60.288 60.288 53.713 6.575 RESID 108 (F): CB 40.506 40.506 40.068 0.438 RESID 108 (F): H 9.739 9.739 6.887 2.852 RESID 109 (L): N 120.814 120.814 120.903 -0.089 RESID 109 (L): HA 5.038 5.038 4.793 0.245 RESID 109 (L): CA 53.479 53.479 54.238 -0.759 RESID 109 (L): CB 45.197 45.197 43.218 1.979 RESID 109 (L): H 7.968 7.968 8.371 -0.403 RESID 110 (Y): N 127.403 127.403 126.904 0.499 RESID 110 (Y): HA 4.907 4.907 4.950 -0.043 RESID 110 (Y): CA 59.259 59.259 58.861 0.398 RESID 110 (Y): CB 39.469 39.469 39.495 -0.026 RESID 110 (Y): H 9.349 9.349 8.961 0.388 RESID 111 (M): N 120.344 120.344 121.082 -0.738 RESID 111 (M): HA 5.543 5.543 5.361 0.182 RESID 111 (M): CA 54.341 54.341 54.616 -0.275 RESID 111 (M): CB 36.894 36.894 37.038 -0.143 RESID 111 (M): H 9.575 9.575 9.259 0.316 RESID 112 (V): N 121.026 121.026 120.278 0.748 RESID 112 (V): HA 5.938 5.938 5.399 0.539 RESID 112 (V): C 176.696 176.696 174.619 2.077 RESID 112 (V): CA 59.068 59.068 60.023 -0.955 RESID 112 (V): CB 36.180 36.180 35.409 0.771 RESID 112 (V): H 8.730 8.730 9.046 -0.316 RESID 113 (Y): N 119.995 119.995 122.546 -2.551 RESID 113 (Y): HA 6.143 6.143 5.706 0.437 RESID 113 (Y): C 173.533 173.533 172.949 0.584 RESID 113 (Y): CA 54.165 54.165 55.603 -1.438 RESID 113 (Y): CB 43.667 43.667 42.401 1.266 RESID 113 (Y): H 8.172 8.172 9.051 -0.879 RESID 114 (A): N 120.454 120.454 125.849 -5.395 RESID 114 (A): HA 4.750 4.750 4.890 -0.140 RESID 114 (A): C 176.007 176.007 175.924 0.083 RESID 114 (A): CA 51.356 51.356 51.299 0.057 RESID 114 (A): CB 24.623 24.623 21.479 3.144 RESID 114 (A): H 8.499 8.499 8.501 -0.002 RESID 115 (S): N 115.279 115.279 113.079 2.200 RESID 115 (S): HA 4.505 4.505 4.683 -0.178 RESID 115 (S): C 172.860 172.860 174.240 -1.380 RESID 115 (S): CA 58.837 58.837 59.558 -0.721 RESID 115 (S): CB 63.798 63.798 63.791 0.007 RESID 115 (S): H 9.823 9.823 8.872 0.951 RESID 116 (Q): N 117.398 117.398 118.261 -0.863 RESID 116 (Q): HA 4.453 4.453 4.507 -0.054 RESID 116 (Q): C 173.181 173.181 174.408 -1.227 RESID 116 (Q): CA 54.024 54.024 55.066 -1.042 RESID 116 (Q): CB 32.179 32.179 30.289 1.890 RESID 116 (Q): H 7.165 7.165 7.384 -0.219 RESID 117 (E): N 118.885 118.885 120.507 -1.622 RESID 117 (E): HA 3.224 3.224 4.037 -0.813 RESID 117 (E): C 175.451 175.451 176.561 -1.110 RESID 117 (E): CA 56.917 56.917 57.591 -0.674 RESID 117 (E): CB 30.206 30.206 29.448 0.758 RESID 117 (E): H 7.873 7.873 8.644 -0.771 RESID 118 (T): N 110.883 110.883 112.416 -1.533 RESID 118 (T): HA 4.074 4.074 3.924 0.150 RESID 118 (T): C 173.234 173.234 173.646 -0.412 RESID 118 (T): CA 60.300 60.300 61.923 -1.623 RESID 118 (T): CB 70.118 70.118 69.510 0.608 RESID 118 (T): H 6.988 6.988 7.571 -0.583 RESID 119 (F): N 122.773 122.773 114.011 8.762 RESID 119 (F): HA 4.397 4.397 4.619 -0.222 RESID 119 (F): C 175.045 175.045 174.995 0.050 RESID 119 (F): CA 56.810 56.810 56.219 0.591 RESID 119 (F): CB 39.349 39.349 40.397 -1.048 RESID 119 (F): H 8.122 8.122 7.552 0.570 N HA C CA CB H RESID 3 (S): -3.101 -0.083 0.012 -0.480 -1.213 -0.952 RESID 4 (E): 1.846 -0.105 1.464 -0.145 -2.158 -0.506 RESID 5 (K): 2.218 -0.033 2.211 0.571 -0.041 0.384 RESID 6 (T): -2.095 0.286 -0.568 -2.472 0.831 -0.101 RESID 7 (F): -2.453 -0.085 ----- 2.091 0.119 1.544 RESID 8 (K): -5.405 -0.216 ----- 1.847 2.545 0.421 RESID 9 (Q): -3.451 0.045 -4.457 -1.370 0.972 -0.694 RESID 10 (R): 1.019 -0.179 ----- 1.331 -0.129 0.269 RESID 11 (R): -0.326 0.091 ----- -1.110 1.049 -0.651 RESID 12 (T): -2.105 -0.028 -0.458 1.016 0.920 0.469 RESID 13 (F): 0.907 -0.093 -0.811 0.728 0.373 0.437 RESID 14 (E): 0.017 0.116 ----- 1.437 0.305 -0.020 RESID 15 (Q): -0.302 -0.046 -3.434 0.144 0.649 -0.150 RESID 16 (R): 2.714 0.007 ----- 1.990 0.437 0.451 RESID 17 (V): -2.198 0.334 -3.800 -0.886 0.735 0.013 RESID 18 (E): 0.361 0.249 -3.295 -0.922 0.511 -0.484 RESID 19 (D): 0.432 -0.002 -2.114 -0.517 1.378 -0.406 RESID 20 (V): -0.749 -0.604 -3.525 0.229 -1.057 -0.477 RESID 21 (R): -0.154 -0.122 ----- -0.037 -0.156 -0.055 RESID 22 (L): -1.620 0.106 -1.564 -0.302 0.311 -0.404 RESID 23 (I): 3.282 0.433 -1.614 -3.103 0.814 0.269 RESID 24 (R): 1.851 -0.047 ----- -0.936 -0.881 0.602 RESID 25 (E): 0.597 -0.122 ----- 0.099 0.107 -0.523 RESID 26 (Q): 1.356 -0.317 -0.688 0.825 0.823 -0.669 RESID 27 (H): -1.402 -0.212 ----- 0.671 0.466 -0.044 RESID 28 (P): ----- 0.079 ----- 0.208 0.435 ----- RESID 29 (T): 1.697 0.330 -1.211 -2.129 -0.501 -0.544 RESID 30 (K): -2.463 -0.074 -0.319 -1.166 1.060 -0.123 RESID 31 (I): 0.764 -0.067 ----- -1.360 0.069 0.390 RESID 32 (P): ----- 0.344 -0.732 -0.325 -1.448 ----- RESID 33 (V): 1.467 0.455 ----- -1.113 0.210 0.343 RESID 34 (I): 0.484 0.149 ----- -2.791 -3.525 -0.234 RESID 35 (I): -1.724 -0.258 2.496 1.655 -2.558 -0.337 RESID 36 (E): -3.672 -0.113 -1.447 0.212 0.991 -0.340 RESID 37 (R): -4.006 -1.268 0.274 -0.505 0.752 -0.028 RESID 38 (Y): 1.626 -0.031 ----- -0.517 0.413 0.200 RESID 39 (K): 2.205 0.033 ----- 0.695 -0.228 -0.070 RESID 40 (G): 2.448 ----- -0.880 0.281 ----- -0.911 RESID 41 (E): 3.595 -0.213 0.805 0.414 -0.424 0.333 RESID 42 (K): -3.918 0.284 0.761 0.527 4.007 0.411 RESID 43 (Q): 1.337 0.401 0.652 0.350 1.916 0.729 RESID 44 (L): -0.287 0.124 ----- 0.739 1.928 1.071 RESID 45 (P): ----- 0.326 ----- -1.278 0.859 ----- RESID 46 (V): -1.778 -0.114 -1.699 0.712 2.625 0.057 RESID 47 (L): 5.889 0.127 ----- -0.157 1.627 0.458 RESID 48 (D): -0.074 -0.253 ----- 2.311 1.618 -0.190 RESID 49 (K): -2.572 0.343 2.994 -1.890 5.152 -0.312 RESID 50 (T): 1.984 0.279 ----- -0.692 1.832 0.454 RESID 51 (K): 0.779 -0.168 ----- 0.208 -2.320 0.121 RESID 52 (F): 2.601 0.880 ----- -0.830 -0.140 0.592 RESID 53 (L): -2.272 -0.196 -0.641 -0.383 0.356 0.076 RESID 54 (V): 0.986 0.233 ----- 0.003 -0.297 0.032 RESID 55 (P): ----- -0.202 -1.563 1.341 0.772 ----- RESID 56 (D): -3.128 -0.401 ----- -0.784 0.225 -0.473 RESID 57 (H): -2.079 0.219 -0.989 -1.699 0.772 -0.867 RESID 58 (V): 1.845 -0.018 1.621 -0.223 1.008 -0.607 RESID 59 (N): -1.425 0.135 -2.088 -1.104 0.139 0.135 RESID 60 (M): -3.792 0.353 ----- -0.565 -1.233 -0.840 RESID 61 (S): 0.605 0.079 2.317 -0.357 -0.317 0.338 RESID 62 (E): 1.646 -0.130 -2.074 -0.213 0.433 0.502 RESID 63 (L): -0.310 -0.004 -0.388 -0.327 -0.284 0.042 RESID 64 (I): -0.331 -0.117 ----- 0.930 0.631 -0.266 RESID 65 (K): -0.953 -0.222 -5.096 0.586 0.055 -0.765 RESID 66 (I): -0.740 -0.209 -1.008 1.321 0.505 0.522 RESID 67 (I): 0.631 -0.144 0.075 -0.159 -0.343 0.070 RESID 68 (R): -0.520 -0.364 -5.350 1.160 0.331 0.056 RESID 69 (R): 0.012 0.171 -5.914 -0.020 -0.250 -0.365 RESID 70 (R): 6.190 -0.031 1.512 0.606 -0.618 0.317 RESID 71 (L): -1.232 -0.150 ----- 0.627 0.598 0.138 RESID 72 (Q): -5.516 -0.348 0.251 0.630 -0.634 -0.868 RESID 73 (L): -5.086 -0.102 2.207 -0.031 -0.374 -0.112 RESID 74 (N): 4.349 -0.084 -1.614 0.161 -1.304 0.794 RESID 75 (A): -0.499 -0.194 0.025 0.683 -0.117 -0.025 RESID 76 (N): -2.433 -0.092 -0.157 -0.796 -0.652 -0.017 RESID 77 (Q): 1.537 -0.179 -0.141 0.759 0.837 -0.098 RESID 78 (A): 4.231 -0.232 0.335 0.900 0.342 0.270 RESID 79 (F): -4.754 -0.679 -0.789 1.658 -0.199 -0.601 RESID 80 (F): 2.905 -0.071 0.100 0.479 -1.282 -0.251 RESID 81 (L): -2.624 0.211 ----- -0.917 2.443 -0.252 RESID 82 (L): 0.276 -0.282 -1.418 0.906 -1.241 0.065 RESID 83 (V): 1.444 -0.131 -0.639 0.478 1.401 -0.359 RESID 84 (N): -1.189 -0.044 ----- 0.146 1.105 0.678 RESID 85 (G): -0.051 ----- 1.258 -0.062 ----- -0.096 RESID 86 (H): -0.955 -0.032 ----- -0.371 -0.981 0.094 RESID 87 (S): -0.565 -0.139 0.358 -0.745 0.239 -0.553 RESID 88 (M): -0.575 -0.010 1.702 1.095 0.626 0.086 RESID 89 (V): 1.089 0.225 0.520 -1.891 1.759 0.558 RESID 90 (S): 4.303 0.121 -1.147 -0.254 -0.219 0.355 RESID 91 (V): -2.582 0.105 ----- 1.110 -1.301 0.518 RESID 92 (S): -2.254 0.134 ----- -0.764 -0.160 -0.165 RESID 93 (T): 1.493 0.080 ----- -1.761 1.226 -0.339 RESID 94 (P): ----- -0.240 ----- 0.496 0.417 ----- RESID 95 (I): -0.295 0.131 ----- 1.356 0.078 0.413 RESID 96 (S): 1.829 -0.152 ----- -0.404 -1.390 0.429 RESID 97 (E): 2.494 0.122 ----- -0.340 0.322 -0.444 RESID 98 (V): 1.611 0.094 ----- -0.638 0.909 -0.319 RESID 99 (Y): -2.103 0.004 -1.855 0.082 0.273 0.487 RESID 100 (E): -1.978 0.199 0.501 0.271 0.393 -1.065 RESID 101 (S): -3.173 0.149 0.840 0.260 0.595 -0.286 RESID 102 (E): -2.611 0.158 ----- 1.110 -0.318 0.373 RESID 103 (K): -0.687 -0.261 -1.047 0.323 -0.469 0.060 RESID 104 (D): -0.777 0.131 -0.088 1.221 0.910 0.339 RESID 105 (E): 5.002 0.063 ----- 0.039 0.658 0.031 RESID 106 (D): 2.346 -0.248 -0.251 -0.435 0.057 1.401 RESID 107 (G): 1.194 ----- ----- -0.492 ----- -0.183 RESID 108 (F): 9.007 -0.454 5.202 6.575 0.438 2.852 RESID 109 (L): -0.089 0.245 ----- -0.759 1.979 -0.403 RESID 110 (Y): 0.499 -0.043 ----- 0.398 -0.026 0.388 RESID 111 (M): -0.738 0.182 ----- -0.275 -0.143 0.316 RESID 112 (V): 0.748 0.539 2.077 -0.955 0.771 -0.316 RESID 113 (Y): -2.551 0.437 0.584 -1.438 1.266 -0.879 RESID 114 (A): -5.395 -0.140 0.083 0.057 3.144 -0.002 RESID 115 (S): 2.200 -0.178 -1.380 -0.721 0.007 0.951 RESID 116 (Q): -0.863 -0.054 -1.227 -1.042 1.890 -0.219 RESID 117 (E): -1.622 -0.813 -1.110 -0.674 0.758 -0.771 RESID 118 (T): -1.533 0.150 -0.412 -1.623 0.608 -0.583 RESID 119 (F): 8.762 -0.222 0.050 0.591 -1.048 0.570 DATA CS_STAT_INFO N RMS: 2.662 ppm Count: 112 Average Difference: 0.031 +/- 2.673 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 121 Average Difference: 0.006 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.980 ppm Count: 73 Average Difference: 0.501 +/- 1.929 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 118 Average Difference: 0.017 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 115 Average Difference: -0.348 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 112 Average Difference: -0.015 +/- 0.565 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 4.955 -0.531 RESID 2 (P): C 176.917 176.917 176.414 0.503 RESID 2 (P): CA 63.418 63.418 62.826 0.592 RESID 2 (P): CB 32.160 32.160 30.266 1.894 RESID 3 (S): N 116.273 116.273 117.187 -0.914 RESID 3 (S): HA 4.389 4.389 4.604 -0.215 RESID 3 (S): C 174.762 174.762 173.219 1.543 RESID 3 (S): CA 58.472 58.472 56.672 1.800 RESID 3 (S): CB 63.913 63.913 64.665 -0.752 RESID 3 (S): H 8.366 8.366 7.902 0.464 RESID 4 (E): N 123.959 123.959 121.257 2.702 RESID 4 (E): HA 4.289 4.289 4.361 -0.072 RESID 4 (E): C 176.545 176.545 175.596 0.949 RESID 4 (E): CA 56.785 56.785 57.043 -0.258 RESID 4 (E): CB 30.200 30.200 30.305 -0.105 RESID 4 (E): H 8.513 8.513 8.571 -0.058 RESID 5 (K): N 122.165 122.165 118.458 3.707 RESID 5 (K): HA 4.508 4.508 4.080 0.428 RESID 5 (K): C 177.178 177.178 175.665 1.513 RESID 5 (K): CA 56.000 56.000 56.624 -0.624 RESID 5 (K): CB 34.758 34.758 32.611 2.147 RESID 5 (K): H 8.198 8.198 8.471 -0.273 RESID 6 (T): N 115.586 115.586 110.106 5.480 RESID 6 (T): HA 4.426 4.426 4.416 0.010 RESID 6 (T): C 175.570 175.570 176.452 -0.882 RESID 6 (T): CA 61.120 61.120 60.770 0.350 RESID 6 (T): CB 69.871 69.871 69.770 0.101 RESID 6 (T): H 8.423 8.423 7.942 0.481 RESID 7 (F): N 126.100 126.100 117.714 8.386 RESID 7 (F): HA 3.935 3.935 4.466 -0.531 RESID 7 (F): CA 63.687 63.687 58.757 4.931 RESID 7 (F): CB 39.656 39.656 37.775 1.881 RESID 7 (F): H 10.276 10.276 8.743 1.533 RESID 8 (K): N 115.026 115.026 122.432 -7.406 RESID 8 (K): HA 3.800 3.800 4.178 -0.378 RESID 8 (K): CA 59.944 59.944 58.297 1.647 RESID 8 (K): CB 33.852 33.852 32.098 1.754 RESID 8 (K): H 8.707 8.707 7.704 1.003 RESID 9 (Q): N 113.774 113.774 116.806 -3.032 RESID 9 (Q): HA 4.178 4.178 4.127 0.051 RESID 9 (Q): C 173.193 173.193 177.771 -4.578 RESID 9 (Q): CA 56.741 56.741 57.898 -1.157 RESID 9 (Q): CB 30.065 30.065 29.051 1.014 RESID 9 (Q): H 7.343 7.343 7.803 -0.460 RESID 10 (R): N 119.156 119.156 116.805 2.351 RESID 10 (R): HA 4.248 4.248 4.560 -0.312 RESID 10 (R): CA 57.555 57.555 56.383 1.173 RESID 10 (R): CB 31.771 31.771 32.869 -1.098 RESID 10 (R): H 7.912 7.912 7.995 -0.083 RESID 11 (R): N 120.777 120.777 119.977 0.800 RESID 11 (R): HA 4.685 4.685 4.820 -0.135 RESID 11 (R): CA 53.161 53.161 54.736 -1.575 RESID 11 (R): CB 32.773 32.773 33.289 -0.516 RESID 11 (R): H 7.341 7.341 8.459 -1.118 RESID 12 (T): N 116.696 116.696 113.664 3.032 RESID 12 (T): HA 4.358 4.358 4.840 -0.482 RESID 12 (T): C 175.056 175.056 175.026 0.030 RESID 12 (T): CA 61.795 61.795 59.803 1.992 RESID 12 (T): CB 71.050 71.050 71.458 -0.408 RESID 12 (T): H 8.855 8.855 8.126 0.729 RESID 13 (F): N 123.894 123.894 121.695 2.199 RESID 13 (F): HA 4.043 4.043 4.160 -0.117 RESID 13 (F): C 176.234 176.234 176.711 -0.477 RESID 13 (F): CA 62.947 62.947 62.547 0.400 RESID 13 (F): CB 39.571 39.571 39.554 0.017 RESID 13 (F): H 9.221 9.221 9.042 0.179 RESID 14 (E): N 116.516 116.516 117.542 -1.026 RESID 14 (E): HA 3.812 3.812 3.928 -0.116 RESID 14 (E): CA 60.699 60.699 59.472 1.227 RESID 14 (E): CB 28.943 28.943 29.289 -0.346 RESID 14 (E): H 9.002 9.002 8.731 0.271 RESID 15 (Q): N 119.291 119.291 117.638 1.653 RESID 15 (Q): HA 4.024 4.024 4.098 -0.074 RESID 15 (Q): C 175.263 175.263 178.450 -3.187 RESID 15 (Q): CA 58.800 58.800 58.267 0.533 RESID 15 (Q): CB 29.300 29.300 28.177 1.123 RESID 15 (Q): H 7.706 7.706 8.265 -0.559 RESID 16 (R): N 122.883 122.883 120.174 2.709 RESID 16 (R): HA 4.235 4.235 4.035 0.200 RESID 16 (R): CA 61.660 61.660 58.989 2.671 RESID 16 (R): CB 30.877 30.877 29.982 0.895 RESID 16 (R): H 8.567 8.567 8.575 -0.008 RESID 17 (V): N 118.523 118.523 120.258 -1.735 RESID 17 (V): HA 3.865 3.865 3.614 0.251 RESID 17 (V): C 174.213 174.213 178.350 -4.137 RESID 17 (V): CA 65.550 65.550 66.575 -1.025 RESID 17 (V): CB 32.171 32.171 31.332 0.839 RESID 17 (V): H 8.430 8.430 8.227 0.203 RESID 18 (E): N 120.170 120.170 119.789 0.381 RESID 18 (E): HA 4.212 4.212 3.941 0.271 RESID 18 (E): C 175.758 175.758 179.160 -3.402 RESID 18 (E): CA 58.488 58.488 59.466 -0.978 RESID 18 (E): CB 29.360 29.360 28.848 0.513 RESID 18 (E): H 7.423 7.423 8.233 -0.810 RESID 19 (D): N 121.273 121.273 120.584 0.689 RESID 19 (D): HA 4.384 4.384 4.321 0.063 RESID 19 (D): C 177.016 177.016 178.922 -1.906 RESID 19 (D): CA 56.900 56.900 57.275 -0.375 RESID 19 (D): CB 41.884 41.884 40.271 1.613 RESID 19 (D): H 7.955 7.955 8.412 -0.457 RESID 20 (V): N 119.523 119.523 119.837 -0.314 RESID 20 (V): HA 3.232 3.232 3.583 -0.351 RESID 20 (V): C 173.876 173.876 177.906 -4.030 RESID 20 (V): CA 66.128 66.128 66.416 -0.288 RESID 20 (V): CB 31.099 31.099 31.413 -0.314 RESID 20 (V): H 7.818 7.818 8.061 -0.243 RESID 21 (R): N 120.310 120.310 120.607 -0.297 RESID 21 (R): HA 3.803 3.803 4.022 -0.219 RESID 21 (R): CA 59.934 59.934 59.847 0.087 RESID 21 (R): CB 30.076 30.076 30.107 -0.031 RESID 21 (R): H 8.037 8.037 8.058 -0.021 RESID 22 (L): N 118.660 118.660 119.839 -1.179 RESID 22 (L): HA 4.094 4.094 3.990 0.104 RESID 22 (L): C 177.626 177.626 179.248 -1.622 RESID 22 (L): CA 57.738 57.738 58.158 -0.420 RESID 22 (L): CB 42.222 42.222 41.935 0.287 RESID 22 (L): H 8.050 8.050 8.508 -0.458 RESID 23 (I): N 122.825 122.825 119.624 3.201 RESID 23 (I): HA 4.122 4.122 3.621 0.501 RESID 23 (I): C 176.226 176.226 178.228 -2.002 RESID 23 (I): CA 61.243 61.243 64.146 -2.903 RESID 23 (I): CB 38.268 38.268 37.210 1.058 RESID 23 (I): H 8.390 8.390 8.349 0.041 RESID 24 (R): N 122.365 122.365 119.224 3.141 RESID 24 (R): HA 4.017 4.017 4.075 -0.058 RESID 24 (R): CA 57.684 57.684 58.492 -0.808 RESID 24 (R): CB 28.817 28.817 29.609 -0.792 RESID 24 (R): H 8.540 8.540 8.510 0.030 RESID 25 (E): N 118.383 118.383 119.346 -0.963 RESID 25 (E): HA 4.044 4.044 4.150 -0.106 RESID 25 (E): CA 58.680 58.680 58.300 0.380 RESID 25 (E): CB 29.850 29.850 29.903 -0.053 RESID 25 (E): H 7.287 7.287 7.686 -0.399 RESID 26 (Q): N 117.165 117.165 116.539 0.626 RESID 26 (Q): HA 3.948 3.948 4.196 -0.248 RESID 26 (Q): C 176.221 176.221 177.134 -0.913 RESID 26 (Q): CA 57.638 57.638 57.162 0.476 RESID 26 (Q): CB 30.320 30.320 29.690 0.630 RESID 26 (Q): H 7.423 7.423 8.012 -0.589 RESID 27 (H): N 117.140 117.140 117.144 -0.004 RESID 27 (H): HA 4.866 4.866 4.985 -0.119 RESID 27 (H): CA 53.305 53.305 52.810 0.494 RESID 27 (H): CB 30.917 30.917 29.768 1.149 RESID 27 (H): H 8.254 8.254 8.170 0.084 RESID 28 (P): HA 4.609 4.609 4.311 0.298 RESID 28 (P): CA 64.881 64.881 64.707 0.174 RESID 28 (P): CB 32.554 32.554 31.777 0.777 RESID 29 (T): N 107.339 107.339 106.603 0.736 RESID 29 (T): HA 4.644 4.644 4.207 0.437 RESID 29 (T): C 172.933 172.933 173.888 -0.955 RESID 29 (T): CA 60.600 60.600 62.492 -1.892 RESID 29 (T): CB 68.520 68.520 69.038 -0.518 RESID 29 (T): H 7.764 7.764 8.149 -0.385 RESID 30 (K): N 118.273 118.273 121.224 -2.951 RESID 30 (K): HA 4.926 4.926 5.003 -0.077 RESID 30 (K): C 175.010 175.010 175.191 -0.181 RESID 30 (K): CA 53.740 53.740 55.066 -1.326 RESID 30 (K): CB 36.445 36.445 35.492 0.953 RESID 30 (K): H 7.478 7.478 7.610 -0.132 RESID 31 (I): N 123.498 123.498 123.454 0.044 RESID 31 (I): HA 4.139 4.139 4.197 -0.058 RESID 31 (I): CA 54.669 54.669 56.145 -1.476 RESID 31 (I): CB 38.427 38.427 37.898 0.529 RESID 31 (I): H 9.235 9.235 8.843 0.392 RESID 32 (P): HA 5.212 5.212 4.526 0.686 RESID 32 (P): C 174.832 174.832 175.837 -1.005 RESID 32 (P): CA 61.678 61.678 62.606 -0.928 RESID 32 (P): CB 30.993 30.993 31.894 -0.901 RESID 33 (V): N 124.964 124.964 122.975 1.989 RESID 33 (V): HA 5.234 5.234 4.435 0.799 RESID 33 (V): CA 59.611 59.611 61.801 -2.190 RESID 33 (V): CB 35.711 35.711 35.512 0.199 RESID 33 (V): H 9.289 9.289 8.895 0.394 RESID 34 (I): N 127.908 127.908 127.512 0.396 RESID 34 (I): HA 4.742 4.742 4.401 0.341 RESID 34 (I): CA 56.330 56.330 58.895 -2.565 RESID 34 (I): CB 36.629 36.629 37.309 -0.680 RESID 34 (I): H 8.594 8.594 8.766 -0.172 RESID 35 (I): N 125.405 125.405 126.583 -1.178 RESID 35 (I): HA 4.879 4.879 5.405 -0.526 RESID 35 (I): C 176.126 176.126 174.526 1.600 RESID 35 (I): CA 60.923 60.923 58.657 2.266 RESID 35 (I): CB 38.968 38.968 42.283 -3.315 RESID 35 (I): H 8.545 8.545 8.648 -0.103 RESID 36 (E): N 124.153 124.153 125.214 -1.061 RESID 36 (E): HA 4.789 4.789 5.222 -0.433 RESID 36 (E): C 173.645 173.645 174.600 -0.955 RESID 36 (E): CA 54.282 54.282 54.782 -0.500 RESID 36 (E): CB 35.401 35.401 34.238 1.163 RESID 36 (E): H 8.363 8.363 8.612 -0.249 RESID 37 (R): N 123.957 123.957 126.816 -2.859 RESID 37 (R): HA 2.804 2.804 3.376 -0.572 RESID 37 (R): C 176.456 176.456 175.887 0.569 RESID 37 (R): CA 56.120 56.120 56.811 -0.691 RESID 37 (R): CB 31.500 31.500 30.669 0.831 RESID 37 (R): H 8.853 8.853 8.877 -0.024 RESID 38 (Y): N 129.636 129.636 127.903 1.733 RESID 38 (Y): HA 4.311 4.311 4.331 -0.020 RESID 38 (Y): CA 57.907 57.907 58.719 -0.812 RESID 38 (Y): CB 39.567 39.567 39.660 -0.093 RESID 38 (Y): H 8.663 8.663 8.299 0.364 RESID 39 (K): N 130.772 130.772 128.991 1.781 RESID 39 (K): HA 3.848 3.848 3.781 0.067 RESID 39 (K): CA 58.986 58.986 59.145 -0.160 RESID 39 (K): CB 31.777 31.777 32.043 -0.266 RESID 39 (K): H 8.389 8.389 8.486 -0.097 RESID 40 (G): N 106.013 106.013 102.218 3.795 RESID 40 (G): C 173.407 173.407 174.315 -0.908 RESID 40 (G): CA 44.796 44.796 44.935 -0.139 RESID 40 (G): H 5.643 5.643 6.708 -1.065 RESID 41 (E): N 123.519 123.519 119.335 4.184 RESID 41 (E): HA 4.265 4.265 4.078 0.187 RESID 41 (E): C 176.231 176.231 175.543 0.688 RESID 41 (E): CA 56.365 56.365 56.008 0.357 RESID 41 (E): CB 31.077 31.077 30.247 0.830 RESID 41 (E): H 7.464 7.464 6.918 0.546 RESID 42 (K): N 124.405 124.405 127.147 -2.742 RESID 42 (K): HA 4.669 4.669 4.414 0.255 RESID 42 (K): C 177.170 177.170 176.394 0.776 RESID 42 (K): CA 55.750 55.750 55.541 0.208 RESID 42 (K): CB 34.929 34.929 31.284 3.645 RESID 42 (K): H 8.895 8.895 8.386 0.509 RESID 43 (Q): N 119.903 119.903 117.650 2.253 RESID 43 (Q): HA 4.541 4.541 4.097 0.444 RESID 43 (Q): C 177.260 177.260 176.721 0.539 RESID 43 (Q): CA 57.566 57.566 57.053 0.513 RESID 43 (Q): CB 30.620 30.620 29.192 1.427 RESID 43 (Q): H 8.459 8.459 7.673 0.786 RESID 44 (L): N 121.272 121.272 120.483 0.789 RESID 44 (L): HA 4.726 4.726 4.645 0.081 RESID 44 (L): CA 53.165 53.165 52.987 0.178 RESID 44 (L): CB 43.444 43.444 41.471 1.973 RESID 44 (L): H 9.002 9.002 8.140 0.862 RESID 45 (P): HA 4.722 4.722 4.474 0.248 RESID 45 (P): CA 62.169 62.169 62.676 -0.507 RESID 45 (P): CB 32.722 32.722 32.471 0.251 RESID 46 (V): N 118.403 118.403 115.440 2.963 RESID 46 (V): HA 4.009 4.009 4.181 -0.172 RESID 46 (V): C 173.416 173.416 175.501 -2.085 RESID 46 (V): CA 62.413 62.413 63.135 -0.722 RESID 46 (V): CB 33.087 33.087 30.767 2.321 RESID 46 (V): H 8.349 8.349 8.420 -0.071 RESID 47 (L): N 128.653 128.653 119.332 9.321 RESID 47 (L): HA 4.452 4.452 4.272 0.180 RESID 47 (L): CA 54.758 54.758 55.189 -0.431 RESID 47 (L): CB 44.076 44.076 41.481 2.595 RESID 47 (L): H 8.064 8.064 7.433 0.631 RESID 48 (D): N 121.042 121.042 120.734 0.308 RESID 48 (D): HA 4.347 4.347 4.614 -0.267 RESID 48 (D): CA 55.600 55.600 54.748 0.852 RESID 48 (D): CB 40.407 40.407 40.801 -0.394 RESID 48 (D): H 8.649 8.649 8.233 0.416 RESID 49 (K): N 118.877 118.877 127.330 -8.453 RESID 49 (K): HA 4.541 4.541 4.027 0.514 RESID 49 (K): C 179.744 179.744 177.648 2.096 RESID 49 (K): CA 54.099 54.099 57.599 -3.500 RESID 49 (K): CB 35.378 35.378 32.106 3.272 RESID 49 (K): H 7.287 7.287 8.475 -1.188 RESID 50 (T): N 114.691 114.691 108.900 5.791 RESID 50 (T): HA 4.628 4.628 4.181 0.447 RESID 50 (T): CA 63.920 63.920 65.286 -1.366 RESID 50 (T): CB 71.365 71.365 67.792 3.573 RESID 50 (T): H 8.064 8.064 8.834 -0.770 RESID 51 (K): N 120.273 120.273 120.905 -0.632 RESID 51 (K): HA 4.570 4.570 4.911 -0.341 RESID 51 (K): CA 54.997 54.997 55.048 -0.051 RESID 51 (K): CB 32.700 32.700 36.330 -3.630 RESID 51 (K): H 7.192 7.192 7.351 -0.159 RESID 52 (F): N 121.816 121.816 120.026 1.790 RESID 52 (F): HA 5.503 5.503 4.726 0.777 RESID 52 (F): CA 56.104 56.104 57.119 -1.015 RESID 52 (F): CB 43.188 43.188 43.843 -0.655 RESID 52 (F): H 9.466 9.466 8.916 0.550 RESID 53 (L): N 120.846 120.846 123.119 -2.273 RESID 53 (L): HA 5.135 5.135 5.101 0.034 RESID 53 (L): C 175.042 175.042 175.235 -0.193 RESID 53 (L): CA 52.916 52.916 53.511 -0.595 RESID 53 (L): CB 45.242 45.242 45.708 -0.466 RESID 53 (L): H 8.608 8.608 8.531 0.077 RESID 54 (V): N 123.773 123.773 122.835 0.938 RESID 54 (V): HA 4.755 4.755 4.531 0.224 RESID 54 (V): CA 58.622 58.622 58.370 0.252 RESID 54 (V): CB 35.150 35.150 35.110 0.040 RESID 54 (V): H 8.801 8.801 8.557 0.244 RESID 55 (P): HA 4.435 4.435 4.653 -0.218 RESID 55 (P): C 176.427 176.427 178.156 -1.729 RESID 55 (P): CA 64.298 64.298 62.946 1.352 RESID 55 (P): CB 32.822 32.822 32.065 0.757 RESID 56 (D): N 121.214 121.214 124.732 -3.518 RESID 56 (D): HA 3.880 3.880 4.311 -0.431 RESID 56 (D): CA 56.742 56.742 57.554 -0.812 RESID 56 (D): CB 40.481 40.481 40.260 0.221 RESID 56 (D): H 8.336 8.336 8.743 -0.407 RESID 57 (H): N 114.277 114.277 117.663 -3.386 RESID 57 (H): HA 4.772 4.772 4.525 0.247 RESID 57 (H): C 174.806 174.806 176.225 -1.419 RESID 57 (H): CA 55.688 55.688 57.574 -1.885 RESID 57 (H): CB 30.450 30.450 29.678 0.772 RESID 57 (H): H 7.464 7.464 8.488 -1.024 RESID 58 (V): N 123.531 123.531 122.035 1.496 RESID 58 (V): HA 3.909 3.909 3.983 -0.074 RESID 58 (V): C 177.148 177.148 175.402 1.746 RESID 58 (V): CA 62.900 62.900 63.361 -0.461 RESID 58 (V): CB 32.320 32.320 31.715 0.605 RESID 58 (V): H 7.261 7.261 7.806 -0.545 RESID 59 (N): N 124.147 124.147 124.984 -0.837 RESID 59 (N): HA 5.174 5.174 4.976 0.198 RESID 59 (N): C 175.176 175.176 176.344 -1.168 RESID 59 (N): CA 51.374 51.374 52.724 -1.350 RESID 59 (N): CB 40.038 40.038 39.279 0.759 RESID 59 (N): H 8.819 8.819 9.001 -0.182 RESID 60 (M): N 117.583 117.583 123.152 -5.569 RESID 60 (M): HA 4.425 4.425 4.161 0.264 RESID 60 (M): CA 57.271 57.271 58.279 -1.008 RESID 60 (M): CB 30.063 30.063 32.746 -2.683 RESID 60 (M): H 8.023 8.023 8.936 -0.913 RESID 61 (S): N 115.027 115.027 114.973 0.054 RESID 61 (S): HA 4.138 4.138 4.126 0.012 RESID 61 (S): C 178.809 178.809 176.737 2.072 RESID 61 (S): CA 61.553 61.553 61.553 -0.000 RESID 61 (S): CB 62.581 62.581 62.538 0.043 RESID 61 (S): H 8.350 8.350 8.312 0.038 RESID 62 (E): N 123.657 123.657 123.405 0.252 RESID 62 (E): HA 3.979 3.979 4.099 -0.120 RESID 62 (E): C 176.456 176.456 178.462 -2.006 RESID 62 (E): CA 58.726 58.726 58.813 -0.087 RESID 62 (E): CB 29.700 29.700 29.625 0.075 RESID 62 (E): H 7.994 7.994 7.869 0.125 RESID 63 (L): N 121.225 121.225 121.477 -0.252 RESID 63 (L): HA 3.949 3.949 3.920 0.029 RESID 63 (L): C 178.113 178.113 178.575 -0.462 RESID 63 (L): CA 57.860 57.860 58.047 -0.187 RESID 63 (L): CB 41.526 41.526 41.850 -0.324 RESID 63 (L): H 8.223 8.223 8.189 0.034 RESID 64 (I): N 119.273 119.273 119.417 -0.144 RESID 64 (I): HA 3.375 3.375 3.536 -0.161 RESID 64 (I): CA 66.723 66.723 65.944 0.779 RESID 64 (I): CB 38.161 38.161 37.569 0.592 RESID 64 (I): H 8.301 8.301 8.166 0.135 RESID 65 (K): N 119.143 119.143 120.384 -1.241 RESID 65 (K): HA 3.703 3.703 3.989 -0.286 RESID 65 (K): C 173.869 173.869 178.993 -5.124 RESID 65 (K): CA 60.451 60.451 59.800 0.651 RESID 65 (K): CB 32.300 32.300 32.477 -0.177 RESID 65 (K): H 7.300 7.300 7.937 -0.637 RESID 66 (I): N 120.527 120.527 121.133 -0.606 RESID 66 (I): HA 3.541 3.541 3.762 -0.221 RESID 66 (I): C 176.459 176.459 177.597 -1.138 RESID 66 (I): CA 65.290 65.290 63.869 1.421 RESID 66 (I): CB 38.254 38.254 37.568 0.686 RESID 66 (I): H 8.048 8.048 7.642 0.406 RESID 67 (I): N 121.527 121.527 121.908 -0.381 RESID 67 (I): HA 3.336 3.336 3.487 -0.151 RESID 67 (I): C 178.102 178.102 177.577 0.525 RESID 67 (I): CA 63.952 63.952 64.422 -0.470 RESID 67 (I): CB 35.891 35.891 37.114 -1.222 RESID 67 (I): H 8.308 8.308 8.138 0.170 RESID 68 (R): N 119.384 119.384 119.360 0.024 RESID 68 (R): HA 2.970 2.970 3.178 -0.208 RESID 68 (R): C 172.723 172.723 178.046 -5.323 RESID 68 (R): CA 60.704 60.704 59.672 1.032 RESID 68 (R): CB 30.320 30.320 29.701 0.619 RESID 68 (R): H 8.336 8.336 8.277 0.059 RESID 69 (R): N 117.648 117.648 118.463 -0.815 RESID 69 (R): HA 4.138 4.138 3.947 0.191 RESID 69 (R): C 172.480 172.480 179.303 -6.823 RESID 69 (R): CA 58.645 58.645 59.215 -0.570 RESID 69 (R): CB 29.779 29.779 30.012 -0.234 RESID 69 (R): H 7.432 7.432 7.869 -0.437 RESID 70 (R): N 124.006 124.006 118.954 5.052 RESID 70 (R): HA 4.074 4.074 4.073 0.001 RESID 70 (R): C 178.799 178.799 178.214 0.585 RESID 70 (R): CA 58.385 58.385 58.264 0.121 RESID 70 (R): CB 30.043 30.043 30.017 0.026 RESID 70 (R): H 8.212 8.212 8.298 -0.086 RESID 71 (L): N 117.764 117.764 116.938 0.826 RESID 71 (L): HA 4.085 4.085 4.201 -0.116 RESID 71 (L): CA 55.063 55.063 54.785 0.278 RESID 71 (L): CB 43.100 43.100 41.579 1.521 RESID 71 (L): H 7.750 7.750 7.883 -0.133 RESID 72 (Q): N 115.522 115.522 112.578 2.944 RESID 72 (Q): HA 3.839 3.839 3.906 -0.067 RESID 72 (Q): C 175.744 175.744 175.443 0.301 RESID 72 (Q): CA 56.409 56.409 56.583 -0.174 RESID 72 (Q): CB 25.959 25.959 25.994 -0.035 RESID 72 (Q): H 7.751 7.751 7.650 0.101 RESID 73 (L): N 115.900 115.900 119.780 -3.880 RESID 73 (L): HA 4.254 4.254 4.453 -0.199 RESID 73 (L): C 178.568 178.568 177.202 1.366 RESID 73 (L): CA 54.468 54.468 53.943 0.525 RESID 73 (L): CB 42.050 42.050 40.899 1.151 RESID 73 (L): H 7.573 7.573 7.736 -0.163 RESID 74 (N): N 122.154 122.154 125.070 -2.916 RESID 74 (N): HA 4.684 4.684 4.544 0.140 RESID 74 (N): C 174.122 174.122 176.485 -2.363 RESID 74 (N): CA 52.724 52.724 53.796 -1.072 RESID 74 (N): CB 39.579 39.579 40.792 -1.213 RESID 74 (N): H 8.949 8.949 8.146 0.803 RESID 75 (A): N 124.274 124.274 125.539 -1.265 RESID 75 (A): HA 3.972 3.972 4.058 -0.086 RESID 75 (A): C 178.113 178.113 178.383 -0.270 RESID 75 (A): CA 54.900 54.900 54.470 0.430 RESID 75 (A): CB 18.708 18.708 18.623 0.085 RESID 75 (A): H 8.690 8.690 8.665 0.025 RESID 76 (N): N 112.911 112.911 116.533 -3.622 RESID 76 (N): HA 4.589 4.589 4.537 0.052 RESID 76 (N): C 175.515 175.515 175.639 -0.124 RESID 76 (N): CA 53.276 53.276 54.720 -1.444 RESID 76 (N): CB 38.343 38.343 39.328 -0.985 RESID 76 (N): H 8.340 8.340 8.440 -0.100 RESID 77 (Q): N 121.144 121.144 118.338 2.806 RESID 77 (Q): HA 4.287 4.287 4.630 -0.343 RESID 77 (Q): C 175.053 175.053 174.735 0.318 RESID 77 (Q): CA 55.856 55.856 54.480 1.376 RESID 77 (Q): CB 30.320 30.320 30.550 -0.230 RESID 77 (Q): H 7.546 7.546 7.656 -0.110 RESID 78 (A): N 131.146 131.146 125.790 5.356 RESID 78 (A): HA 4.179 4.179 4.388 -0.209 RESID 78 (A): C 176.453 176.453 176.377 0.076 RESID 78 (A): CA 52.852 52.852 52.218 0.634 RESID 78 (A): CB 20.074 20.074 19.643 0.431 RESID 78 (A): H 8.730 8.730 8.580 0.150 RESID 79 (F): N 119.860 119.860 123.763 -3.903 RESID 79 (F): HA 4.453 4.453 5.312 -0.859 RESID 79 (F): C 171.834 171.834 172.657 -0.823 RESID 79 (F): CA 59.115 59.115 57.023 2.092 RESID 79 (F): CB 42.246 42.246 42.516 -0.270 RESID 79 (F): H 7.601 7.601 7.890 -0.289 RESID 80 (F): N 126.800 126.800 123.043 3.757 RESID 80 (F): HA 4.396 4.396 4.413 -0.017 RESID 80 (F): C 173.169 173.169 172.879 0.290 RESID 80 (F): CA 56.859 56.859 56.504 0.355 RESID 80 (F): CB 41.946 41.946 43.138 -1.192 RESID 80 (F): H 8.504 8.504 8.749 -0.245 RESID 81 (L): N 122.590 122.590 124.440 -1.850 RESID 81 (L): HA 4.902 4.902 4.783 0.119 RESID 81 (L): CA 53.108 53.108 54.035 -0.927 RESID 81 (L): CB 45.781 45.781 43.475 2.306 RESID 81 (L): H 8.159 8.159 8.497 -0.338 RESID 82 (L): N 126.414 126.414 127.746 -1.332 RESID 82 (L): HA 4.807 4.807 4.858 -0.051 RESID 82 (L): C 174.204 174.204 176.279 -2.075 RESID 82 (L): CA 54.200 54.200 53.480 0.720 RESID 82 (L): CB 43.650 43.650 41.984 1.666 RESID 82 (L): H 9.347 9.347 9.256 0.091 RESID 83 (V): N 123.910 123.910 125.285 -1.375 RESID 83 (V): HA 4.466 4.466 4.217 0.249 RESID 83 (V): C 175.891 175.891 176.839 -0.948 RESID 83 (V): CA 61.339 61.339 63.102 -1.763 RESID 83 (V): CB 34.013 34.013 32.192 1.821 RESID 83 (V): H 8.676 8.676 8.631 0.045 RESID 84 (N): N 127.149 127.149 127.021 0.128 RESID 84 (N): HA 4.384 4.384 4.461 -0.077 RESID 84 (N): CA 54.494 54.494 54.149 0.345 RESID 84 (N): CB 37.933 37.933 37.607 0.326 RESID 84 (N): H 9.630 9.630 9.327 0.303 RESID 85 (G): N 101.905 101.905 103.138 -1.233 RESID 85 (G): C 175.112 175.112 173.691 1.421 RESID 85 (G): CA 45.624 45.624 45.869 -0.245 RESID 85 (G): H 8.670 8.670 8.342 0.328 RESID 86 (H): N 117.905 117.905 118.342 -0.437 RESID 86 (H): HA 5.039 5.039 4.937 0.102 RESID 86 (H): CA 53.890 53.890 54.481 -0.591 RESID 86 (H): CB 30.888 30.888 32.557 -1.669 RESID 86 (H): H 7.927 7.927 7.912 0.015 RESID 87 (S): N 118.646 118.646 118.053 0.593 RESID 87 (S): HA 4.397 4.397 4.506 -0.109 RESID 87 (S): C 175.275 175.275 174.935 0.340 RESID 87 (S): CA 58.414 58.414 59.061 -0.647 RESID 87 (S): CB 63.772 63.772 63.461 0.311 RESID 87 (S): H 8.927 8.927 9.366 -0.439 RESID 88 (M): N 126.013 126.013 126.705 -0.692 RESID 88 (M): HA 4.851 4.851 4.810 0.041 RESID 88 (M): C 178.796 178.796 177.094 1.702 RESID 88 (M): CA 54.727 54.727 54.040 0.687 RESID 88 (M): CB 33.309 33.309 32.410 0.899 RESID 88 (M): H 9.088 9.088 8.759 0.329 RESID 89 (V): N 121.153 121.153 123.122 -1.969 RESID 89 (V): HA 4.057 4.057 3.649 0.408 RESID 89 (V): C 176.695 176.695 176.228 0.467 RESID 89 (V): CA 63.592 63.592 66.192 -2.600 RESID 89 (V): CB 32.422 32.422 32.083 0.339 RESID 89 (V): H 8.144 8.144 7.464 0.680 RESID 90 (S): N 116.778 116.778 112.252 4.526 RESID 90 (S): HA 4.561 4.561 4.525 0.036 RESID 90 (S): C 173.898 173.898 173.676 0.222 RESID 90 (S): CA 57.895 57.895 57.962 -0.067 RESID 90 (S): CB 63.133 63.133 63.330 -0.197 RESID 90 (S): H 8.322 8.322 8.101 0.221 RESID 91 (V): N 120.735 120.735 123.846 -3.111 RESID 91 (V): HA 4.286 4.286 4.051 0.235 RESID 91 (V): CA 62.846 62.846 62.633 0.213 RESID 91 (V): CB 32.069 32.069 31.827 0.242 RESID 91 (V): H 8.036 8.036 7.537 0.499 RESID 92 (S): N 118.146 118.146 122.999 -4.853 RESID 92 (S): HA 4.549 4.549 4.454 0.095 RESID 92 (S): CA 57.813 57.813 58.909 -1.096 RESID 92 (S): CB 63.488 63.488 63.235 0.253 RESID 92 (S): H 8.470 8.470 8.713 -0.243 RESID 93 (T): N 119.747 119.747 120.022 -0.275 RESID 93 (T): HA 4.467 4.467 4.366 0.101 RESID 93 (T): CA 61.005 61.005 62.051 -1.046 RESID 93 (T): CB 70.592 70.592 68.275 2.317 RESID 93 (T): H 7.382 7.382 7.725 -0.343 RESID 94 (P): HA 4.424 4.424 4.466 -0.042 RESID 94 (P): CA 63.060 63.060 63.317 -0.257 RESID 94 (P): CB 32.798 32.798 32.239 0.559 RESID 95 (I): N 124.894 124.894 124.758 0.136 RESID 95 (I): HA 3.984 3.984 3.864 0.120 RESID 95 (I): CA 63.963 63.963 63.012 0.951 RESID 95 (I): CB 38.200 38.200 37.920 0.280 RESID 95 (I): H 9.358 9.358 8.800 0.558 RESID 96 (S): N 117.523 117.523 115.160 2.363 RESID 96 (S): HA 4.004 4.004 4.305 -0.301 RESID 96 (S): CA 61.700 61.700 61.808 -0.108 RESID 96 (S): CB 61.400 61.400 62.786 -1.386 RESID 96 (S): H 8.202 8.202 7.947 0.255 RESID 97 (E): N 123.657 123.657 122.950 0.707 RESID 97 (E): HA 4.282 4.282 4.169 0.113 RESID 97 (E): CA 58.700 58.700 58.618 0.082 RESID 97 (E): CB 29.800 29.800 29.255 0.545 RESID 97 (E): H 7.301 7.301 7.677 -0.376 RESID 98 (V): N 121.907 121.907 120.320 1.587 RESID 98 (V): HA 3.797 3.797 3.578 0.219 RESID 98 (V): CA 65.949 65.949 66.920 -0.971 RESID 98 (V): CB 32.186 32.186 31.679 0.507 RESID 98 (V): H 7.410 7.410 7.805 -0.395 RESID 99 (Y): N 119.526 119.526 120.989 -1.463 RESID 99 (Y): HA 4.016 4.016 4.058 -0.042 RESID 99 (Y): C 175.741 175.741 177.195 -1.454 RESID 99 (Y): CA 62.229 62.229 61.274 0.955 RESID 99 (Y): CB 38.967 38.967 38.371 0.596 RESID 99 (Y): H 9.071 9.071 8.429 0.642 RESID 100 (E): N 114.405 114.405 117.866 -3.461 RESID 100 (E): HA 3.850 3.850 3.556 0.294 RESID 100 (E): C 178.094 178.094 178.433 -0.339 RESID 100 (E): CA 58.920 58.920 58.145 0.775 RESID 100 (E): CB 29.481 29.481 29.605 -0.124 RESID 100 (E): H 7.342 7.342 7.989 -0.647 RESID 101 (S): N 109.656 109.656 114.359 -4.703 RESID 101 (S): HA 4.529 4.529 4.277 0.252 RESID 101 (S): C 176.681 176.681 175.963 0.718 RESID 101 (S): CA 60.313 60.313 60.533 -0.220 RESID 101 (S): CB 64.703 64.703 63.287 1.416 RESID 101 (S): H 7.410 7.410 7.719 -0.309 RESID 102 (E): N 117.283 117.283 119.702 -2.419 RESID 102 (E): HA 4.721 4.721 4.549 0.172 RESID 102 (E): CA 55.592 55.592 54.775 0.817 RESID 102 (E): CB 30.564 30.564 29.145 1.419 RESID 102 (E): H 8.500 8.500 7.897 0.603 RESID 103 (K): N 118.772 118.772 120.381 -1.609 RESID 103 (K): HA 4.179 4.179 4.144 0.035 RESID 103 (K): C 175.032 175.032 175.438 -0.406 RESID 103 (K): CA 57.154 57.154 56.965 0.189 RESID 103 (K): CB 32.238 32.238 32.623 -0.385 RESID 103 (K): H 7.777 7.777 7.563 0.214 RESID 104 (D): N 124.024 124.024 125.955 -1.931 RESID 104 (D): HA 5.032 5.032 4.831 0.201 RESID 104 (D): C 177.548 177.548 177.141 0.407 RESID 104 (D): CA 53.882 53.882 53.060 0.822 RESID 104 (D): CB 43.420 43.420 42.839 0.581 RESID 104 (D): H 9.030 9.030 8.343 0.687 RESID 105 (E): N 125.669 125.669 121.227 4.442 RESID 105 (E): HA 4.179 4.179 4.198 -0.019 RESID 105 (E): CA 59.526 59.526 59.077 0.449 RESID 105 (E): CB 30.036 30.036 29.644 0.392 RESID 105 (E): H 8.894 8.894 8.985 -0.091 RESID 106 (D): N 119.257 119.257 115.864 3.393 RESID 106 (D): HA 4.180 4.180 4.459 -0.279 RESID 106 (D): C 176.018 176.018 176.329 -0.311 RESID 106 (D): CA 54.750 54.750 53.671 1.079 RESID 106 (D): CB 40.250 40.250 39.975 0.275 RESID 106 (D): H 9.838 9.838 8.345 1.493 RESID 107 (G): N 106.307 106.307 107.999 -1.692 RESID 107 (G): CA 45.125 45.125 44.814 0.311 RESID 107 (G): H 7.945 7.945 7.695 0.250 RESID 108 (F): N 124.389 124.389 119.206 5.183 RESID 108 (F): HA 4.670 4.670 4.146 0.524 RESID 108 (F): C 179.501 179.501 175.628 3.873 RESID 108 (F): CA 60.288 60.288 59.521 0.767 RESID 108 (F): CB 40.506 40.506 38.534 1.972 RESID 108 (F): H 9.739 9.739 8.415 1.324 RESID 109 (L): N 120.814 120.814 118.222 2.592 RESID 109 (L): HA 5.038 5.038 4.534 0.504 RESID 109 (L): CA 53.479 53.479 55.114 -1.635 RESID 109 (L): CB 45.197 45.197 43.352 1.845 RESID 109 (L): H 7.968 7.968 8.162 -0.194 RESID 110 (Y): N 127.403 127.403 120.524 6.879 RESID 110 (Y): HA 4.907 4.907 5.255 -0.348 RESID 110 (Y): CA 59.259 59.259 57.267 1.992 RESID 110 (Y): CB 39.469 39.469 41.236 -1.766 RESID 110 (Y): H 9.349 9.349 8.839 0.510 RESID 111 (M): N 120.344 120.344 121.237 -0.893 RESID 111 (M): HA 5.543 5.543 5.533 0.010 RESID 111 (M): CA 54.341 54.341 54.526 -0.185 RESID 111 (M): CB 36.894 36.894 37.447 -0.553 RESID 111 (M): H 9.575 9.575 9.277 0.298 RESID 112 (V): N 121.026 121.026 118.218 2.808 RESID 112 (V): HA 5.938 5.938 5.498 0.440 RESID 112 (V): C 176.696 176.696 173.773 2.923 RESID 112 (V): CA 59.068 59.068 59.370 -0.302 RESID 112 (V): CB 36.180 36.180 35.637 0.543 RESID 112 (V): H 8.730 8.730 9.128 -0.398 RESID 113 (Y): N 119.995 119.995 121.276 -1.281 RESID 113 (Y): HA 6.143 6.143 5.755 0.388 RESID 113 (Y): C 173.533 173.533 173.492 0.041 RESID 113 (Y): CA 54.165 54.165 54.653 -0.488 RESID 113 (Y): CB 43.667 43.667 41.703 1.964 RESID 113 (Y): H 8.172 8.172 8.726 -0.554 RESID 114 (A): N 120.454 120.454 124.474 -4.020 RESID 114 (A): HA 4.750 4.750 4.967 -0.217 RESID 114 (A): C 176.007 176.007 176.347 -0.340 RESID 114 (A): CA 51.356 51.356 51.102 0.253 RESID 114 (A): CB 24.623 24.623 22.167 2.456 RESID 114 (A): H 8.499 8.499 8.828 -0.329 RESID 115 (S): N 115.279 115.279 113.983 1.296 RESID 115 (S): HA 4.505 4.505 4.656 -0.151 RESID 115 (S): C 172.860 172.860 174.075 -1.215 RESID 115 (S): CA 58.837 58.837 59.910 -1.073 RESID 115 (S): CB 63.798 63.798 63.804 -0.006 RESID 115 (S): H 9.823 9.823 9.059 0.764 RESID 116 (Q): N 117.398 117.398 116.745 0.653 RESID 116 (Q): HA 4.453 4.453 4.572 -0.119 RESID 116 (Q): C 173.181 173.181 174.486 -1.305 RESID 116 (Q): CA 54.024 54.024 54.703 -0.679 RESID 116 (Q): CB 32.179 32.179 29.971 2.208 RESID 116 (Q): H 7.165 7.165 7.405 -0.240 RESID 117 (E): N 118.885 118.885 119.703 -0.818 RESID 117 (E): HA 3.224 3.224 3.834 -0.610 RESID 117 (E): C 175.451 175.451 175.665 -0.214 RESID 117 (E): CA 56.917 56.917 57.322 -0.405 RESID 117 (E): CB 30.206 30.206 29.785 0.421 RESID 117 (E): H 7.873 7.873 8.503 -0.630 RESID 118 (T): N 110.883 110.883 106.885 3.998 RESID 118 (T): HA 4.074 4.074 4.473 -0.399 RESID 118 (T): C 173.234 173.234 173.699 -0.465 RESID 118 (T): CA 60.300 60.300 60.749 -0.449 RESID 118 (T): CB 70.118 70.118 70.561 -0.443 RESID 118 (T): H 6.988 6.988 7.238 -0.250 RESID 119 (F): N 122.773 122.773 125.879 -3.106 RESID 119 (F): HA 4.397 4.397 4.682 -0.285 RESID 119 (F): C 175.045 175.045 175.505 -0.460 RESID 119 (F): CA 56.810 56.810 58.981 -2.171 RESID 119 (F): CB 39.349 39.349 40.699 -1.350 RESID 119 (F): H 8.122 8.122 8.978 -0.856 N HA C CA CB H RESID 3 (S): -0.914 -0.215 1.543 1.800 -0.752 0.464 RESID 4 (E): 2.702 -0.072 0.949 -0.258 -0.105 -0.058 RESID 5 (K): 3.707 0.428 1.513 -0.624 2.147 -0.273 RESID 6 (T): 5.480 0.010 -0.882 0.350 0.101 0.481 RESID 7 (F): 8.386 -0.531 ----- 4.931 1.881 1.533 RESID 8 (K): -7.406 -0.378 ----- 1.647 1.754 1.003 RESID 9 (Q): -3.032 0.051 -4.578 -1.157 1.014 -0.460 RESID 10 (R): 2.351 -0.312 ----- 1.173 -1.098 -0.083 RESID 11 (R): 0.800 -0.135 ----- -1.575 -0.516 -1.118 RESID 12 (T): 3.032 -0.482 0.030 1.992 -0.408 0.729 RESID 13 (F): 2.199 -0.117 -0.477 0.400 0.017 0.179 RESID 14 (E): -1.026 -0.116 ----- 1.227 -0.346 0.271 RESID 15 (Q): 1.653 -0.074 -3.187 0.533 1.123 -0.559 RESID 16 (R): 2.709 0.200 ----- 2.671 0.895 -0.008 RESID 17 (V): -1.735 0.251 -4.137 -1.025 0.839 0.203 RESID 18 (E): 0.381 0.271 -3.402 -0.978 0.513 -0.810 RESID 19 (D): 0.689 0.063 -1.906 -0.375 1.613 -0.457 RESID 20 (V): -0.314 -0.351 -4.030 -0.288 -0.314 -0.243 RESID 21 (R): -0.297 -0.219 ----- 0.087 -0.031 -0.021 RESID 22 (L): -1.179 0.104 -1.622 -0.420 0.287 -0.458 RESID 23 (I): 3.201 0.501 -2.002 -2.903 1.058 0.041 RESID 24 (R): 3.141 -0.058 ----- -0.808 -0.792 0.030 RESID 25 (E): -0.963 -0.106 ----- 0.380 -0.053 -0.399 RESID 26 (Q): 0.626 -0.248 -0.913 0.476 0.630 -0.589 RESID 27 (H): -0.004 -0.119 ----- 0.494 1.149 0.084 RESID 28 (P): ----- 0.298 ----- 0.174 0.777 ----- RESID 29 (T): 0.736 0.437 -0.955 -1.892 -0.518 -0.385 RESID 30 (K): -2.951 -0.077 -0.181 -1.326 0.953 -0.132 RESID 31 (I): 0.044 -0.058 ----- -1.476 0.529 0.392 RESID 32 (P): ----- 0.686 -1.005 -0.928 -0.901 ----- RESID 33 (V): 1.989 0.799 ----- -2.190 0.199 0.394 RESID 34 (I): 0.396 0.341 ----- -2.565 -0.680 -0.172 RESID 35 (I): -1.178 -0.526 1.600 2.266 -3.315 -0.103 RESID 36 (E): -1.061 -0.433 -0.955 -0.500 1.163 -0.249 RESID 37 (R): -2.859 -0.572 0.569 -0.691 0.831 -0.024 RESID 38 (Y): 1.733 -0.020 ----- -0.812 -0.093 0.364 RESID 39 (K): 1.781 0.067 ----- -0.160 -0.266 -0.097 RESID 40 (G): 3.795 ----- -0.908 -0.139 ----- -1.065 RESID 41 (E): 4.184 0.187 0.688 0.357 0.830 0.546 RESID 42 (K): -2.742 0.255 0.776 0.208 3.645 0.509 RESID 43 (Q): 2.253 0.444 0.539 0.513 1.427 0.786 RESID 44 (L): 0.789 0.081 ----- 0.178 1.973 0.862 RESID 45 (P): ----- 0.248 ----- -0.507 0.251 ----- RESID 46 (V): 2.963 -0.172 -2.085 -0.722 2.321 -0.071 RESID 47 (L): 9.321 0.180 ----- -0.431 2.595 0.631 RESID 48 (D): 0.308 -0.267 ----- 0.852 -0.394 0.416 RESID 49 (K): -8.453 0.514 2.096 -3.500 3.272 -1.188 RESID 50 (T): 5.791 0.447 ----- -1.366 3.573 -0.770 RESID 51 (K): -0.632 -0.341 ----- -0.051 -3.630 -0.159 RESID 52 (F): 1.790 0.777 ----- -1.015 -0.655 0.550 RESID 53 (L): -2.273 0.034 -0.193 -0.595 -0.466 0.077 RESID 54 (V): 0.938 0.224 ----- 0.252 0.040 0.244 RESID 55 (P): ----- -0.218 -1.729 1.352 0.757 ----- RESID 56 (D): -3.518 -0.431 ----- -0.812 0.221 -0.407 RESID 57 (H): -3.386 0.247 -1.419 -1.885 0.772 -1.024 RESID 58 (V): 1.496 -0.074 1.746 -0.461 0.605 -0.545 RESID 59 (N): -0.837 0.198 -1.168 -1.350 0.759 -0.182 RESID 60 (M): -5.569 0.264 ----- -1.008 -2.683 -0.913 RESID 61 (S): 0.054 0.012 2.072 -0.000 0.043 0.038 RESID 62 (E): 0.252 -0.120 -2.006 -0.087 0.075 0.125 RESID 63 (L): -0.252 0.029 -0.462 -0.187 -0.324 0.034 RESID 64 (I): -0.144 -0.161 ----- 0.779 0.592 0.135 RESID 65 (K): -1.241 -0.286 -5.124 0.651 -0.177 -0.637 RESID 66 (I): -0.606 -0.221 -1.138 1.421 0.686 0.406 RESID 67 (I): -0.381 -0.151 0.525 -0.470 -1.222 0.170 RESID 68 (R): 0.024 -0.208 -5.323 1.032 0.619 0.059 RESID 69 (R): -0.815 0.191 -6.823 -0.570 -0.234 -0.437 RESID 70 (R): 5.052 0.001 0.585 0.121 0.026 -0.086 RESID 71 (L): 0.826 -0.116 ----- 0.278 1.521 -0.133 RESID 72 (Q): 2.944 -0.067 0.301 -0.174 -0.035 0.101 RESID 73 (L): -3.880 -0.199 1.366 0.525 1.151 -0.163 RESID 74 (N): -2.916 0.140 -2.363 -1.072 -1.213 0.803 RESID 75 (A): -1.265 -0.086 -0.270 0.430 0.085 0.025 RESID 76 (N): -3.622 0.052 -0.124 -1.444 -0.985 -0.100 RESID 77 (Q): 2.806 -0.343 0.318 1.376 -0.230 -0.110 RESID 78 (A): 5.356 -0.209 0.076 0.634 0.431 0.150 RESID 79 (F): -3.903 -0.859 -0.823 2.092 -0.270 -0.289 RESID 80 (F): 3.757 -0.017 0.290 0.355 -1.192 -0.245 RESID 81 (L): -1.850 0.119 ----- -0.927 2.306 -0.338 RESID 82 (L): -1.332 -0.051 -2.075 0.720 1.666 0.091 RESID 83 (V): -1.375 0.249 -0.948 -1.763 1.821 0.045 RESID 84 (N): 0.128 -0.077 ----- 0.345 0.326 0.303 RESID 85 (G): -1.233 ----- 1.421 -0.245 ----- 0.328 RESID 86 (H): -0.437 0.102 ----- -0.591 -1.669 0.015 RESID 87 (S): 0.593 -0.109 0.340 -0.647 0.311 -0.439 RESID 88 (M): -0.692 0.041 1.702 0.687 0.899 0.329 RESID 89 (V): -1.969 0.408 0.467 -2.600 0.339 0.680 RESID 90 (S): 4.526 0.036 0.222 -0.067 -0.197 0.221 RESID 91 (V): -3.111 0.235 ----- 0.213 0.242 0.499 RESID 92 (S): -4.853 0.095 ----- -1.096 0.253 -0.243 RESID 93 (T): -0.275 0.101 ----- -1.046 2.317 -0.343 RESID 94 (P): ----- -0.042 ----- -0.257 0.559 ----- RESID 95 (I): 0.136 0.120 ----- 0.951 0.280 0.558 RESID 96 (S): 2.363 -0.301 ----- -0.108 -1.386 0.255 RESID 97 (E): 0.707 0.113 ----- 0.082 0.545 -0.376 RESID 98 (V): 1.587 0.219 ----- -0.971 0.507 -0.395 RESID 99 (Y): -1.463 -0.042 -1.454 0.955 0.596 0.642 RESID 100 (E): -3.461 0.294 -0.339 0.775 -0.124 -0.647 RESID 101 (S): -4.703 0.252 0.718 -0.220 1.416 -0.309 RESID 102 (E): -2.419 0.172 ----- 0.817 1.419 0.603 RESID 103 (K): -1.609 0.035 -0.406 0.189 -0.385 0.214 RESID 104 (D): -1.931 0.201 0.407 0.822 0.581 0.687 RESID 105 (E): 4.442 -0.019 ----- 0.449 0.392 -0.091 RESID 106 (D): 3.393 -0.279 -0.311 1.079 0.275 1.493 RESID 107 (G): -1.692 ----- ----- 0.311 ----- 0.250 RESID 108 (F): 5.183 0.524 3.873 0.767 1.972 1.324 RESID 109 (L): 2.592 0.504 ----- -1.635 1.845 -0.194 RESID 110 (Y): 6.879 -0.348 ----- 1.992 -1.766 0.510 RESID 111 (M): -0.893 0.010 ----- -0.185 -0.553 0.298 RESID 112 (V): 2.808 0.440 2.923 -0.302 0.543 -0.398 RESID 113 (Y): -1.281 0.388 0.041 -0.488 1.964 -0.554 RESID 114 (A): -4.020 -0.217 -0.340 0.253 2.456 -0.329 RESID 115 (S): 1.296 -0.151 -1.215 -1.073 -0.006 0.764 RESID 116 (Q): 0.653 -0.119 -1.305 -0.679 2.208 -0.240 RESID 117 (E): -0.818 -0.610 -0.214 -0.405 0.421 -0.630 RESID 118 (T): 3.998 -0.399 -0.465 -0.449 -0.443 -0.250 RESID 119 (F): -3.106 -0.285 -0.460 -2.171 -1.350 -0.856 DATA CS_STAT_INFO N RMS: 3.024 ppm Count: 112 Average Difference: -0.249 +/- 3.027 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 121 Average Difference: -0.013 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.963 ppm Count: 73 Average Difference: 0.569 +/- 1.891 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 118 Average Difference: 0.108 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 115 Average Difference: -0.403 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 112 Average Difference: -0.010 +/- 0.517 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 4.508 -0.084 RESID 2 (P): C 176.917 176.917 176.357 0.560 RESID 2 (P): CA 63.418 63.418 63.919 -0.501 RESID 2 (P): CB 32.160 32.160 31.375 0.785 RESID 3 (S): N 116.273 116.273 120.358 -4.085 RESID 3 (S): HA 4.389 4.389 4.658 -0.269 RESID 3 (S): C 174.762 174.762 174.113 0.649 RESID 3 (S): CA 58.472 58.472 57.300 1.172 RESID 3 (S): CB 63.913 63.913 64.902 -0.989 RESID 3 (S): H 8.366 8.366 7.981 0.385 RESID 4 (E): N 123.959 123.959 119.809 4.150 RESID 4 (E): HA 4.289 4.289 4.248 0.041 RESID 4 (E): C 176.545 176.545 175.411 1.134 RESID 4 (E): CA 56.785 56.785 56.909 -0.124 RESID 4 (E): CB 30.200 30.200 28.363 1.837 RESID 4 (E): H 8.513 8.513 8.640 -0.127 RESID 5 (K): N 122.165 122.165 119.786 2.379 RESID 5 (K): HA 4.508 4.508 4.526 -0.018 RESID 5 (K): C 177.178 177.178 174.753 2.425 RESID 5 (K): CA 56.000 56.000 55.170 0.829 RESID 5 (K): CB 34.758 34.758 34.490 0.268 RESID 5 (K): H 8.198 8.198 7.603 0.595 RESID 6 (T): N 115.586 115.586 118.584 -2.998 RESID 6 (T): HA 4.426 4.426 4.371 0.055 RESID 6 (T): C 175.570 175.570 175.814 -0.244 RESID 6 (T): CA 61.120 61.120 62.507 -1.387 RESID 6 (T): CB 69.871 69.871 69.038 0.833 RESID 6 (T): H 8.423 8.423 8.221 0.202 RESID 7 (F): N 126.100 126.100 127.563 -1.463 RESID 7 (F): HA 3.935 3.935 4.100 -0.165 RESID 7 (F): CA 63.687 63.687 61.452 2.235 RESID 7 (F): CB 39.656 39.656 39.352 0.304 RESID 7 (F): H 10.276 10.276 9.390 0.886 RESID 8 (K): N 115.026 115.026 119.842 -4.816 RESID 8 (K): HA 3.800 3.800 3.787 0.013 RESID 8 (K): CA 59.944 59.944 57.663 2.281 RESID 8 (K): CB 33.852 33.852 31.646 2.206 RESID 8 (K): H 8.707 8.707 8.358 0.349 RESID 9 (Q): N 113.774 113.774 116.967 -3.193 RESID 9 (Q): HA 4.178 4.178 4.099 0.079 RESID 9 (Q): C 173.193 173.193 177.191 -3.998 RESID 9 (Q): CA 56.741 56.741 58.008 -1.266 RESID 9 (Q): CB 30.065 30.065 29.220 0.845 RESID 9 (Q): H 7.343 7.343 7.789 -0.446 RESID 10 (R): N 119.156 119.156 116.804 2.352 RESID 10 (R): HA 4.248 4.248 4.510 -0.262 RESID 10 (R): CA 57.555 57.555 56.296 1.259 RESID 10 (R): CB 31.771 31.771 31.794 -0.023 RESID 10 (R): H 7.912 7.912 7.792 0.120 RESID 11 (R): N 120.777 120.777 120.976 -0.199 RESID 11 (R): HA 4.685 4.685 4.450 0.235 RESID 11 (R): CA 53.161 53.161 55.328 -2.167 RESID 11 (R): CB 32.773 32.773 31.342 1.431 RESID 11 (R): H 7.341 7.341 7.431 -0.090 RESID 12 (T): N 116.696 116.696 115.428 1.268 RESID 12 (T): HA 4.358 4.358 4.374 -0.016 RESID 12 (T): C 175.056 175.056 175.713 -0.657 RESID 12 (T): CA 61.795 61.795 60.748 1.048 RESID 12 (T): CB 71.050 71.050 69.906 1.144 RESID 12 (T): H 8.855 8.855 8.349 0.506 RESID 13 (F): N 123.894 123.894 122.656 1.238 RESID 13 (F): HA 4.043 4.043 4.323 -0.280 RESID 13 (F): C 176.234 176.234 177.397 -1.163 RESID 13 (F): CA 62.947 62.947 61.992 0.955 RESID 13 (F): CB 39.571 39.571 39.447 0.124 RESID 13 (F): H 9.221 9.221 8.831 0.390 RESID 14 (E): N 116.516 116.516 118.791 -2.275 RESID 14 (E): HA 3.812 3.812 3.976 -0.164 RESID 14 (E): CA 60.699 60.699 60.101 0.598 RESID 14 (E): CB 28.943 28.943 29.252 -0.309 RESID 14 (E): H 9.002 9.002 8.876 0.126 RESID 15 (Q): N 119.291 119.291 118.570 0.721 RESID 15 (Q): HA 4.024 4.024 4.015 0.009 RESID 15 (Q): C 175.263 175.263 178.547 -3.284 RESID 15 (Q): CA 58.800 58.800 58.562 0.238 RESID 15 (Q): CB 29.300 29.300 28.769 0.531 RESID 15 (Q): H 7.706 7.706 7.667 0.039 RESID 16 (R): N 122.883 122.883 120.290 2.593 RESID 16 (R): HA 4.235 4.235 4.096 0.139 RESID 16 (R): CA 61.660 61.660 58.593 3.067 RESID 16 (R): CB 30.877 30.877 29.825 1.052 RESID 16 (R): H 8.567 8.567 8.608 -0.041 RESID 17 (V): N 118.523 118.523 119.572 -1.049 RESID 17 (V): HA 3.865 3.865 3.587 0.278 RESID 17 (V): C 174.213 174.213 178.219 -4.006 RESID 17 (V): CA 65.550 65.550 66.421 -0.871 RESID 17 (V): CB 32.171 32.171 30.956 1.215 RESID 17 (V): H 8.430 8.430 8.089 0.341 RESID 18 (E): N 120.170 120.170 120.276 -0.106 RESID 18 (E): HA 4.212 4.212 3.913 0.299 RESID 18 (E): C 175.758 175.758 178.591 -2.833 RESID 18 (E): CA 58.488 58.488 59.920 -1.432 RESID 18 (E): CB 29.360 29.360 29.315 0.045 RESID 18 (E): H 7.423 7.423 7.751 -0.328 RESID 19 (D): N 121.273 121.273 120.438 0.835 RESID 19 (D): HA 4.384 4.384 4.353 0.031 RESID 19 (D): C 177.016 177.016 178.566 -1.550 RESID 19 (D): CA 56.900 56.900 57.171 -0.271 RESID 19 (D): CB 41.884 41.884 40.766 1.119 RESID 19 (D): H 7.955 7.955 8.320 -0.365 RESID 20 (V): N 119.523 119.523 120.467 -0.944 RESID 20 (V): HA 3.232 3.232 3.674 -0.442 RESID 20 (V): C 173.876 173.876 177.987 -4.111 RESID 20 (V): CA 66.128 66.128 65.710 0.418 RESID 20 (V): CB 31.099 31.099 31.573 -0.474 RESID 20 (V): H 7.818 7.818 8.225 -0.407 RESID 21 (R): N 120.310 120.310 120.528 -0.218 RESID 21 (R): HA 3.803 3.803 4.107 -0.304 RESID 21 (R): CA 59.934 59.934 59.913 0.021 RESID 21 (R): CB 30.076 30.076 30.148 -0.072 RESID 21 (R): H 8.037 8.037 7.893 0.144 RESID 22 (L): N 118.660 118.660 121.024 -2.364 RESID 22 (L): HA 4.094 4.094 3.897 0.197 RESID 22 (L): C 177.626 177.626 179.256 -1.630 RESID 22 (L): CA 57.738 57.738 58.247 -0.509 RESID 22 (L): CB 42.222 42.222 41.738 0.484 RESID 22 (L): H 8.050 8.050 8.484 -0.434 RESID 23 (I): N 122.825 122.825 119.196 3.629 RESID 23 (I): HA 4.122 4.122 3.576 0.546 RESID 23 (I): C 176.226 176.226 178.400 -2.174 RESID 23 (I): CA 61.243 61.243 63.927 -2.684 RESID 23 (I): CB 38.268 38.268 36.444 1.824 RESID 23 (I): H 8.390 8.390 8.479 -0.089 RESID 24 (R): N 122.365 122.365 120.135 2.230 RESID 24 (R): HA 4.017 4.017 4.030 -0.013 RESID 24 (R): CA 57.684 57.684 58.156 -0.472 RESID 24 (R): CB 28.817 28.817 29.780 -0.963 RESID 24 (R): H 8.540 8.540 7.853 0.687 RESID 25 (E): N 118.383 118.383 118.895 -0.512 RESID 25 (E): HA 4.044 4.044 4.164 -0.120 RESID 25 (E): CA 58.680 58.680 58.907 -0.227 RESID 25 (E): CB 29.850 29.850 29.619 0.231 RESID 25 (E): H 7.287 7.287 8.182 -0.895 RESID 26 (Q): N 117.165 117.165 116.861 0.304 RESID 26 (Q): HA 3.948 3.948 4.290 -0.342 RESID 26 (Q): C 176.221 176.221 176.999 -0.778 RESID 26 (Q): CA 57.638 57.638 57.317 0.321 RESID 26 (Q): CB 30.320 30.320 29.809 0.511 RESID 26 (Q): H 7.423 7.423 8.107 -0.684 RESID 27 (H): N 117.140 117.140 118.527 -1.387 RESID 27 (H): HA 4.866 4.866 4.966 -0.100 RESID 27 (H): CA 53.305 53.305 52.739 0.566 RESID 27 (H): CB 30.917 30.917 29.429 1.488 RESID 27 (H): H 8.254 8.254 8.254 -0.000 RESID 28 (P): HA 4.609 4.609 4.420 0.189 RESID 28 (P): CA 64.881 64.881 64.440 0.441 RESID 28 (P): CB 32.554 32.554 32.223 0.331 RESID 29 (T): N 107.339 107.339 105.659 1.680 RESID 29 (T): HA 4.644 4.644 4.152 0.492 RESID 29 (T): C 172.933 172.933 174.053 -1.120 RESID 29 (T): CA 60.600 60.600 62.814 -2.214 RESID 29 (T): CB 68.520 68.520 69.106 -0.586 RESID 29 (T): H 7.764 7.764 8.200 -0.436 RESID 30 (K): N 118.273 118.273 120.119 -1.846 RESID 30 (K): HA 4.926 4.926 4.923 0.003 RESID 30 (K): C 175.010 175.010 175.150 -0.140 RESID 30 (K): CA 53.740 53.740 54.780 -1.040 RESID 30 (K): CB 36.445 36.445 35.834 0.611 RESID 30 (K): H 7.478 7.478 7.219 0.259 RESID 31 (I): N 123.498 123.498 122.890 0.608 RESID 31 (I): HA 4.139 4.139 4.032 0.107 RESID 31 (I): CA 54.669 54.669 56.089 -1.420 RESID 31 (I): CB 38.427 38.427 37.403 1.024 RESID 31 (I): H 9.235 9.235 8.814 0.421 RESID 32 (P): HA 5.212 5.212 4.650 0.562 RESID 32 (P): C 174.832 174.832 175.766 -0.934 RESID 32 (P): CA 61.678 61.678 62.198 -0.520 RESID 32 (P): CB 30.993 30.993 31.901 -0.908 RESID 33 (V): N 124.964 124.964 122.152 2.812 RESID 33 (V): HA 5.234 5.234 4.705 0.529 RESID 33 (V): CA 59.611 59.611 60.304 -0.693 RESID 33 (V): CB 35.711 35.711 35.333 0.378 RESID 33 (V): H 9.289 9.289 8.767 0.522 RESID 34 (I): N 127.908 127.908 126.405 1.503 RESID 34 (I): HA 4.742 4.742 3.956 0.786 RESID 34 (I): CA 56.330 56.330 58.539 -2.209 RESID 34 (I): CB 36.629 36.629 37.817 -1.188 RESID 34 (I): H 8.594 8.594 8.172 0.422 RESID 35 (I): N 125.405 125.405 126.840 -1.435 RESID 35 (I): HA 4.879 4.879 5.301 -0.422 RESID 35 (I): C 176.126 176.126 174.000 2.126 RESID 35 (I): CA 60.923 60.923 58.953 1.970 RESID 35 (I): CB 38.968 38.968 41.477 -2.509 RESID 35 (I): H 8.545 8.545 8.375 0.170 RESID 36 (E): N 124.153 124.153 126.291 -2.138 RESID 36 (E): HA 4.789 4.789 4.923 -0.134 RESID 36 (E): C 173.645 173.645 174.892 -1.247 RESID 36 (E): CA 54.282 54.282 54.547 -0.265 RESID 36 (E): CB 35.401 35.401 34.860 0.541 RESID 36 (E): H 8.363 8.363 8.523 -0.160 RESID 37 (R): N 123.957 123.957 125.051 -1.094 RESID 37 (R): HA 2.804 2.804 3.111 -0.307 RESID 37 (R): C 176.456 176.456 175.982 0.474 RESID 37 (R): CA 56.120 56.120 56.390 -0.270 RESID 37 (R): CB 31.500 31.500 30.729 0.771 RESID 37 (R): H 8.853 8.853 8.826 0.027 RESID 38 (Y): N 129.636 129.636 128.157 1.479 RESID 38 (Y): HA 4.311 4.311 4.210 0.101 RESID 38 (Y): CA 57.907 57.907 59.092 -1.185 RESID 38 (Y): CB 39.567 39.567 39.607 -0.040 RESID 38 (Y): H 8.663 8.663 8.342 0.321 RESID 39 (K): N 130.772 130.772 126.192 4.580 RESID 39 (K): HA 3.848 3.848 3.962 -0.114 RESID 39 (K): CA 58.986 58.986 57.877 1.109 RESID 39 (K): CB 31.777 31.777 32.350 -0.573 RESID 39 (K): H 8.389 8.389 8.455 -0.066 RESID 40 (G): N 106.013 106.013 104.478 1.535 RESID 40 (G): C 173.407 173.407 174.452 -1.045 RESID 40 (G): CA 44.796 44.796 44.787 0.009 RESID 40 (G): H 5.643 5.643 6.776 -1.133 RESID 41 (E): N 123.519 123.519 119.656 3.863 RESID 41 (E): HA 4.265 4.265 4.519 -0.254 RESID 41 (E): C 176.231 176.231 175.982 0.249 RESID 41 (E): CA 56.365 56.365 56.034 0.331 RESID 41 (E): CB 31.077 31.077 30.546 0.531 RESID 41 (E): H 7.464 7.464 6.892 0.572 RESID 42 (K): N 124.405 124.405 127.062 -2.657 RESID 42 (K): HA 4.669 4.669 4.292 0.377 RESID 42 (K): C 177.170 177.170 176.510 0.660 RESID 42 (K): CA 55.750 55.750 56.419 -0.669 RESID 42 (K): CB 34.929 34.929 30.924 4.005 RESID 42 (K): H 8.895 8.895 8.525 0.370 RESID 43 (Q): N 119.903 119.903 119.106 0.797 RESID 43 (Q): HA 4.541 4.541 4.198 0.343 RESID 43 (Q): C 177.260 177.260 176.901 0.359 RESID 43 (Q): CA 57.566 57.566 57.069 0.498 RESID 43 (Q): CB 30.620 30.620 29.258 1.362 RESID 43 (Q): H 8.459 8.459 7.702 0.757 RESID 44 (L): N 121.272 121.272 121.603 -0.331 RESID 44 (L): HA 4.726 4.726 4.645 0.081 RESID 44 (L): CA 53.165 53.165 53.194 -0.029 RESID 44 (L): CB 43.444 43.444 41.567 1.877 RESID 44 (L): H 9.002 9.002 8.348 0.654 RESID 45 (P): HA 4.722 4.722 4.506 0.216 RESID 45 (P): CA 62.169 62.169 63.045 -0.876 RESID 45 (P): CB 32.722 32.722 32.461 0.262 RESID 46 (V): N 118.403 118.403 121.276 -2.873 RESID 46 (V): HA 4.009 4.009 4.904 -0.895 RESID 46 (V): C 173.416 173.416 175.017 -1.601 RESID 46 (V): CA 62.413 62.413 60.315 2.099 RESID 46 (V): CB 33.087 33.087 34.017 -0.930 RESID 46 (V): H 8.349 8.349 8.378 -0.029 RESID 47 (L): N 128.653 128.653 126.386 2.267 RESID 47 (L): HA 4.452 4.452 4.757 -0.305 RESID 47 (L): CA 54.758 54.758 53.721 1.037 RESID 47 (L): CB 44.076 44.076 45.401 -1.325 RESID 47 (L): H 8.064 8.064 8.561 -0.497 RESID 48 (D): N 121.042 121.042 120.087 0.955 RESID 48 (D): HA 4.347 4.347 4.768 -0.421 RESID 48 (D): CA 55.600 55.600 54.038 1.562 RESID 48 (D): CB 40.407 40.407 38.909 1.498 RESID 48 (D): H 8.649 8.649 8.719 -0.070 RESID 49 (K): N 118.877 118.877 120.485 -1.608 RESID 49 (K): HA 4.541 4.541 4.680 -0.139 RESID 49 (K): C 179.744 179.744 176.327 3.417 RESID 49 (K): CA 54.099 54.099 55.620 -1.521 RESID 49 (K): CB 35.378 35.378 33.341 2.037 RESID 49 (K): H 7.287 7.287 7.903 -0.616 RESID 50 (T): N 114.691 114.691 112.817 1.874 RESID 50 (T): HA 4.628 4.628 4.462 0.166 RESID 50 (T): CA 63.920 63.920 62.511 1.409 RESID 50 (T): CB 71.365 71.365 70.207 1.158 RESID 50 (T): H 8.064 8.064 8.188 -0.124 RESID 51 (K): N 120.273 120.273 121.284 -1.011 RESID 51 (K): HA 4.570 4.570 4.509 0.061 RESID 51 (K): CA 54.997 54.997 55.471 -0.474 RESID 51 (K): CB 32.700 32.700 35.358 -2.658 RESID 51 (K): H 7.192 7.192 7.340 -0.148 RESID 52 (F): N 121.816 121.816 120.221 1.595 RESID 52 (F): HA 5.503 5.503 4.793 0.710 RESID 52 (F): CA 56.104 56.104 55.898 0.206 RESID 52 (F): CB 43.188 43.188 40.708 2.480 RESID 52 (F): H 9.466 9.466 8.520 0.946 RESID 53 (L): N 120.846 120.846 124.177 -3.331 RESID 53 (L): HA 5.135 5.135 4.973 0.162 RESID 53 (L): C 175.042 175.042 176.194 -1.152 RESID 53 (L): CA 52.916 52.916 53.527 -0.611 RESID 53 (L): CB 45.242 45.242 43.423 1.819 RESID 53 (L): H 8.608 8.608 8.569 0.039 RESID 54 (V): N 123.773 123.773 124.813 -1.040 RESID 54 (V): HA 4.755 4.755 4.614 0.141 RESID 54 (V): CA 58.622 58.622 58.611 0.011 RESID 54 (V): CB 35.150 35.150 34.610 0.540 RESID 54 (V): H 8.801 8.801 8.839 -0.038 RESID 55 (P): HA 4.435 4.435 4.792 -0.357 RESID 55 (P): C 176.427 176.427 178.149 -1.722 RESID 55 (P): CA 64.298 64.298 62.388 1.910 RESID 55 (P): CB 32.822 32.822 32.283 0.539 RESID 56 (D): N 121.214 121.214 123.428 -2.214 RESID 56 (D): HA 3.880 3.880 4.280 -0.400 RESID 56 (D): CA 56.742 56.742 57.399 -0.657 RESID 56 (D): CB 40.481 40.481 39.904 0.577 RESID 56 (D): H 8.336 8.336 8.357 -0.021 RESID 57 (H): N 114.277 114.277 117.662 -3.385 RESID 57 (H): HA 4.772 4.772 4.435 0.337 RESID 57 (H): C 174.806 174.806 175.466 -0.660 RESID 57 (H): CA 55.688 55.688 57.471 -1.782 RESID 57 (H): CB 30.450 30.450 29.650 0.800 RESID 57 (H): H 7.464 7.464 8.232 -0.768 RESID 58 (V): N 123.531 123.531 121.024 2.507 RESID 58 (V): HA 3.909 3.909 4.042 -0.133 RESID 58 (V): C 177.148 177.148 175.120 2.028 RESID 58 (V): CA 62.900 62.900 63.371 -0.471 RESID 58 (V): CB 32.320 32.320 31.897 0.423 RESID 58 (V): H 7.261 7.261 7.837 -0.576 RESID 59 (N): N 124.147 124.147 124.447 -0.300 RESID 59 (N): HA 5.174 5.174 5.080 0.094 RESID 59 (N): C 175.176 175.176 176.089 -0.913 RESID 59 (N): CA 51.374 51.374 51.974 -0.600 RESID 59 (N): CB 40.038 40.038 40.220 -0.182 RESID 59 (N): H 8.819 8.819 8.295 0.524 RESID 60 (M): N 117.583 117.583 119.916 -2.333 RESID 60 (M): HA 4.425 4.425 4.162 0.263 RESID 60 (M): CA 57.271 57.271 58.604 -1.333 RESID 60 (M): CB 30.063 30.063 32.572 -2.509 RESID 60 (M): H 8.023 8.023 8.753 -0.730 RESID 61 (S): N 115.027 115.027 114.571 0.456 RESID 61 (S): HA 4.138 4.138 4.083 0.055 RESID 61 (S): C 178.809 178.809 176.499 2.310 RESID 61 (S): CA 61.553 61.553 61.531 0.022 RESID 61 (S): CB 62.581 62.581 62.829 -0.248 RESID 61 (S): H 8.350 8.350 8.165 0.185 RESID 62 (E): N 123.657 123.657 122.500 1.157 RESID 62 (E): HA 3.979 3.979 4.057 -0.078 RESID 62 (E): C 176.456 176.456 178.487 -2.031 RESID 62 (E): CA 58.726 58.726 58.995 -0.269 RESID 62 (E): CB 29.700 29.700 29.428 0.272 RESID 62 (E): H 7.994 7.994 8.471 -0.477 RESID 63 (L): N 121.225 121.225 121.234 -0.009 RESID 63 (L): HA 3.949 3.949 3.909 0.040 RESID 63 (L): C 178.113 178.113 178.528 -0.415 RESID 63 (L): CA 57.860 57.860 58.223 -0.363 RESID 63 (L): CB 41.526 41.526 41.799 -0.273 RESID 63 (L): H 8.223 8.223 8.210 0.013 RESID 64 (I): N 119.273 119.273 119.250 0.023 RESID 64 (I): HA 3.375 3.375 3.544 -0.169 RESID 64 (I): CA 66.723 66.723 65.902 0.821 RESID 64 (I): CB 38.161 38.161 37.613 0.548 RESID 64 (I): H 8.301 8.301 8.245 0.056 RESID 65 (K): N 119.143 119.143 119.715 -0.572 RESID 65 (K): HA 3.703 3.703 3.923 -0.220 RESID 65 (K): C 173.869 173.869 179.063 -5.194 RESID 65 (K): CA 60.451 60.451 59.824 0.627 RESID 65 (K): CB 32.300 32.300 32.267 0.033 RESID 65 (K): H 7.300 7.300 8.101 -0.801 RESID 66 (I): N 120.527 120.527 121.164 -0.637 RESID 66 (I): HA 3.541 3.541 3.750 -0.209 RESID 66 (I): C 176.459 176.459 177.479 -1.020 RESID 66 (I): CA 65.290 65.290 64.088 1.202 RESID 66 (I): CB 38.254 38.254 37.880 0.374 RESID 66 (I): H 8.048 8.048 7.740 0.308 RESID 67 (I): N 121.527 121.527 120.734 0.793 RESID 67 (I): HA 3.336 3.336 3.595 -0.259 RESID 67 (I): C 178.102 178.102 178.000 0.102 RESID 67 (I): CA 63.952 63.952 63.614 0.338 RESID 67 (I): CB 35.891 35.891 36.293 -0.402 RESID 67 (I): H 8.308 8.308 8.259 0.049 RESID 68 (R): N 119.384 119.384 120.550 -1.166 RESID 68 (R): HA 2.970 2.970 3.034 -0.064 RESID 68 (R): C 172.723 172.723 178.002 -5.279 RESID 68 (R): CA 60.704 60.704 59.919 0.785 RESID 68 (R): CB 30.320 30.320 29.977 0.343 RESID 68 (R): H 8.336 8.336 8.503 -0.167 RESID 69 (R): N 117.648 117.648 118.937 -1.289 RESID 69 (R): HA 4.138 4.138 4.027 0.111 RESID 69 (R): C 172.480 172.480 179.452 -6.972 RESID 69 (R): CA 58.645 58.645 57.932 0.713 RESID 69 (R): CB 29.779 29.779 29.462 0.317 RESID 69 (R): H 7.432 7.432 7.743 -0.311 RESID 70 (R): N 124.006 124.006 118.675 5.331 RESID 70 (R): HA 4.074 4.074 4.038 0.036 RESID 70 (R): C 178.799 178.799 177.849 0.950 RESID 70 (R): CA 58.385 58.385 57.638 0.747 RESID 70 (R): CB 30.043 30.043 29.677 0.366 RESID 70 (R): H 8.212 8.212 8.213 -0.001 RESID 71 (L): N 117.764 117.764 117.510 0.254 RESID 71 (L): HA 4.085 4.085 4.148 -0.063 RESID 71 (L): CA 55.063 55.063 54.411 0.652 RESID 71 (L): CB 43.100 43.100 41.206 1.894 RESID 71 (L): H 7.750 7.750 7.806 -0.056 RESID 72 (Q): N 115.522 115.522 112.731 2.791 RESID 72 (Q): HA 3.839 3.839 3.893 -0.054 RESID 72 (Q): C 175.744 175.744 175.208 0.536 RESID 72 (Q): CA 56.409 56.409 56.622 -0.213 RESID 72 (Q): CB 25.959 25.959 26.002 -0.043 RESID 72 (Q): H 7.751 7.751 7.657 0.094 RESID 73 (L): N 115.900 115.900 120.242 -4.342 RESID 73 (L): HA 4.254 4.254 4.300 -0.046 RESID 73 (L): C 178.568 178.568 176.318 2.250 RESID 73 (L): CA 54.468 54.468 54.153 0.315 RESID 73 (L): CB 42.050 42.050 41.509 0.541 RESID 73 (L): H 7.573 7.573 7.531 0.042 RESID 74 (N): N 122.154 122.154 123.213 -1.059 RESID 74 (N): HA 4.684 4.684 4.649 0.035 RESID 74 (N): C 174.122 174.122 176.524 -2.402 RESID 74 (N): CA 52.724 52.724 52.792 -0.068 RESID 74 (N): CB 39.579 39.579 39.786 -0.207 RESID 74 (N): H 8.949 8.949 8.513 0.436 RESID 75 (A): N 124.274 124.274 122.892 1.382 RESID 75 (A): HA 3.972 3.972 4.098 -0.126 RESID 75 (A): C 178.113 178.113 177.900 0.213 RESID 75 (A): CA 54.900 54.900 54.568 0.333 RESID 75 (A): CB 18.708 18.708 18.758 -0.050 RESID 75 (A): H 8.690 8.690 8.649 0.041 RESID 76 (N): N 112.911 112.911 114.474 -1.563 RESID 76 (N): HA 4.589 4.589 4.651 -0.062 RESID 76 (N): C 175.515 175.515 175.663 -0.148 RESID 76 (N): CA 53.276 53.276 53.746 -0.470 RESID 76 (N): CB 38.343 38.343 38.108 0.235 RESID 76 (N): H 8.340 8.340 8.132 0.208 RESID 77 (Q): N 121.144 121.144 119.431 1.713 RESID 77 (Q): HA 4.287 4.287 4.463 -0.176 RESID 77 (Q): C 175.053 175.053 175.297 -0.244 RESID 77 (Q): CA 55.856 55.856 54.740 1.116 RESID 77 (Q): CB 30.320 30.320 28.830 1.490 RESID 77 (Q): H 7.546 7.546 7.734 -0.188 RESID 78 (A): N 131.146 131.146 127.538 3.608 RESID 78 (A): HA 4.179 4.179 4.308 -0.129 RESID 78 (A): C 176.453 176.453 176.074 0.379 RESID 78 (A): CA 52.852 52.852 52.187 0.665 RESID 78 (A): CB 20.074 20.074 19.608 0.466 RESID 78 (A): H 8.730 8.730 8.499 0.231 RESID 79 (F): N 119.860 119.860 125.901 -6.041 RESID 79 (F): HA 4.453 4.453 5.351 -0.898 RESID 79 (F): C 171.834 171.834 172.543 -0.709 RESID 79 (F): CA 59.115 59.115 57.257 1.858 RESID 79 (F): CB 42.246 42.246 42.311 -0.065 RESID 79 (F): H 7.601 7.601 8.088 -0.487 RESID 80 (F): N 126.800 126.800 124.704 2.096 RESID 80 (F): HA 4.396 4.396 4.679 -0.283 RESID 80 (F): C 173.169 173.169 173.262 -0.093 RESID 80 (F): CA 56.859 56.859 56.522 0.338 RESID 80 (F): CB 41.946 41.946 43.068 -1.122 RESID 80 (F): H 8.504 8.504 8.855 -0.351 RESID 81 (L): N 122.590 122.590 123.280 -0.690 RESID 81 (L): HA 4.902 4.902 4.393 0.509 RESID 81 (L): CA 53.108 53.108 54.286 -1.178 RESID 81 (L): CB 45.781 45.781 42.069 3.712 RESID 81 (L): H 8.159 8.159 8.490 -0.331 RESID 82 (L): N 126.414 126.414 126.614 -0.200 RESID 82 (L): HA 4.807 4.807 4.625 0.182 RESID 82 (L): C 174.204 174.204 176.493 -2.289 RESID 82 (L): CA 54.200 54.200 53.779 0.421 RESID 82 (L): CB 43.650 43.650 41.658 1.992 RESID 82 (L): H 9.347 9.347 8.938 0.409 RESID 83 (V): N 123.910 123.910 126.257 -2.347 RESID 83 (V): HA 4.466 4.466 4.216 0.250 RESID 83 (V): C 175.891 175.891 176.910 -1.019 RESID 83 (V): CA 61.339 61.339 63.229 -1.890 RESID 83 (V): CB 34.013 34.013 30.724 3.289 RESID 83 (V): H 8.676 8.676 8.500 0.176 RESID 84 (N): N 127.149 127.149 127.998 -0.849 RESID 84 (N): HA 4.384 4.384 4.412 -0.028 RESID 84 (N): CA 54.494 54.494 54.494 -0.000 RESID 84 (N): CB 37.933 37.933 36.910 1.022 RESID 84 (N): H 9.630 9.630 9.355 0.275 RESID 85 (G): N 101.905 101.905 104.764 -2.859 RESID 85 (G): C 175.112 175.112 173.696 1.416 RESID 85 (G): CA 45.624 45.624 45.360 0.264 RESID 85 (G): H 8.670 8.670 7.994 0.676 RESID 86 (H): N 117.905 117.905 121.496 -3.591 RESID 86 (H): HA 5.039 5.039 4.682 0.357 RESID 86 (H): CA 53.890 53.890 54.437 -0.547 RESID 86 (H): CB 30.888 30.888 31.164 -0.276 RESID 86 (H): H 7.927 7.927 8.236 -0.309 RESID 87 (S): N 118.646 118.646 121.723 -3.077 RESID 87 (S): HA 4.397 4.397 4.245 0.152 RESID 87 (S): C 175.275 175.275 174.316 0.959 RESID 87 (S): CA 58.414 58.414 58.483 -0.069 RESID 87 (S): CB 63.772 63.772 63.657 0.115 RESID 87 (S): H 8.927 8.927 8.891 0.036 RESID 88 (M): N 126.013 126.013 126.611 -0.598 RESID 88 (M): HA 4.851 4.851 4.589 0.262 RESID 88 (M): C 178.796 178.796 176.575 2.221 RESID 88 (M): CA 54.727 54.727 55.240 -0.513 RESID 88 (M): CB 33.309 33.309 33.389 -0.080 RESID 88 (M): H 9.088 9.088 8.908 0.180 RESID 89 (V): N 121.153 121.153 119.915 1.238 RESID 89 (V): HA 4.057 4.057 3.824 0.233 RESID 89 (V): C 176.695 176.695 176.301 0.394 RESID 89 (V): CA 63.592 63.592 65.205 -1.613 RESID 89 (V): CB 32.422 32.422 31.776 0.646 RESID 89 (V): H 8.144 8.144 7.380 0.764 RESID 90 (S): N 116.778 116.778 113.404 3.374 RESID 90 (S): HA 4.561 4.561 4.337 0.224 RESID 90 (S): C 173.898 173.898 174.914 -1.016 RESID 90 (S): CA 57.895 57.895 59.037 -1.142 RESID 90 (S): CB 63.133 63.133 63.313 -0.180 RESID 90 (S): H 8.322 8.322 8.065 0.257 RESID 91 (V): N 120.735 120.735 122.517 -1.782 RESID 91 (V): HA 4.286 4.286 4.168 0.118 RESID 91 (V): CA 62.846 62.846 62.101 0.745 RESID 91 (V): CB 32.069 32.069 32.849 -0.780 RESID 91 (V): H 8.036 8.036 7.424 0.612 RESID 92 (S): N 118.146 118.146 120.680 -2.534 RESID 92 (S): HA 4.549 4.549 4.514 0.035 RESID 92 (S): CA 57.813 57.813 57.809 0.004 RESID 92 (S): CB 63.488 63.488 62.984 0.504 RESID 92 (S): H 8.470 8.470 8.687 -0.217 RESID 93 (T): N 119.747 119.747 119.349 0.398 RESID 93 (T): HA 4.467 4.467 4.658 -0.191 RESID 93 (T): CA 61.005 61.005 60.979 0.026 RESID 93 (T): CB 70.592 70.592 69.607 0.985 RESID 93 (T): H 7.382 7.382 7.846 -0.464 RESID 94 (P): HA 4.424 4.424 4.491 -0.067 RESID 94 (P): CA 63.060 63.060 63.474 -0.414 RESID 94 (P): CB 32.798 32.798 32.328 0.470 RESID 95 (I): N 124.894 124.894 123.481 1.413 RESID 95 (I): HA 3.984 3.984 3.920 0.064 RESID 95 (I): CA 63.963 63.963 62.468 1.496 RESID 95 (I): CB 38.200 38.200 38.216 -0.016 RESID 95 (I): H 9.358 9.358 8.804 0.554 RESID 96 (S): N 117.523 117.523 115.814 1.709 RESID 96 (S): HA 4.004 4.004 4.372 -0.368 RESID 96 (S): CA 61.700 61.700 61.859 -0.160 RESID 96 (S): CB 61.400 61.400 62.838 -1.438 RESID 96 (S): H 8.202 8.202 8.220 -0.018 RESID 97 (E): N 123.657 123.657 122.677 0.980 RESID 97 (E): HA 4.282 4.282 4.217 0.065 RESID 97 (E): CA 58.700 58.700 58.647 0.053 RESID 97 (E): CB 29.800 29.800 29.335 0.465 RESID 97 (E): H 7.301 7.301 7.765 -0.464 RESID 98 (V): N 121.907 121.907 121.002 0.905 RESID 98 (V): HA 3.797 3.797 3.662 0.135 RESID 98 (V): CA 65.949 65.949 66.788 -0.839 RESID 98 (V): CB 32.186 32.186 31.830 0.356 RESID 98 (V): H 7.410 7.410 8.455 -1.045 RESID 99 (Y): N 119.526 119.526 121.378 -1.852 RESID 99 (Y): HA 4.016 4.016 4.060 -0.044 RESID 99 (Y): C 175.741 175.741 177.157 -1.416 RESID 99 (Y): CA 62.229 62.229 61.276 0.953 RESID 99 (Y): CB 38.967 38.967 38.275 0.692 RESID 99 (Y): H 9.071 9.071 8.376 0.695 RESID 100 (E): N 114.405 114.405 117.665 -3.260 RESID 100 (E): HA 3.850 3.850 3.589 0.261 RESID 100 (E): C 178.094 178.094 178.492 -0.398 RESID 100 (E): CA 58.920 58.920 58.359 0.561 RESID 100 (E): CB 29.481 29.481 29.060 0.421 RESID 100 (E): H 7.342 7.342 8.183 -0.841 RESID 101 (S): N 109.656 109.656 114.247 -4.591 RESID 101 (S): HA 4.529 4.529 4.399 0.130 RESID 101 (S): C 176.681 176.681 175.717 0.964 RESID 101 (S): CA 60.313 60.313 60.671 -0.358 RESID 101 (S): CB 64.703 64.703 63.989 0.714 RESID 101 (S): H 7.410 7.410 7.786 -0.376 RESID 102 (E): N 117.283 117.283 118.503 -1.220 RESID 102 (E): HA 4.721 4.721 4.584 0.137 RESID 102 (E): CA 55.592 55.592 54.454 1.138 RESID 102 (E): CB 30.564 30.564 30.194 0.370 RESID 102 (E): H 8.500 8.500 8.136 0.364 RESID 103 (K): N 118.772 118.772 120.558 -1.786 RESID 103 (K): HA 4.179 4.179 4.206 -0.027 RESID 103 (K): C 175.032 175.032 176.896 -1.864 RESID 103 (K): CA 57.154 57.154 57.856 -0.702 RESID 103 (K): CB 32.238 32.238 32.180 0.058 RESID 103 (K): H 7.777 7.777 7.615 0.162 RESID 104 (D): N 124.024 124.024 125.037 -1.013 RESID 104 (D): HA 5.032 5.032 4.728 0.304 RESID 104 (D): C 177.548 177.548 177.167 0.381 RESID 104 (D): CA 53.882 53.882 53.281 0.602 RESID 104 (D): CB 43.420 43.420 42.147 1.273 RESID 104 (D): H 9.030 9.030 8.287 0.743 RESID 105 (E): N 125.669 125.669 118.546 7.123 RESID 105 (E): HA 4.179 4.179 4.212 -0.033 RESID 105 (E): CA 59.526 59.526 58.917 0.609 RESID 105 (E): CB 30.036 30.036 29.811 0.225 RESID 105 (E): H 8.894 8.894 8.756 0.138 RESID 106 (D): N 119.257 119.257 114.896 4.361 RESID 106 (D): HA 4.180 4.180 4.918 -0.738 RESID 106 (D): C 176.018 176.018 175.603 0.415 RESID 106 (D): CA 54.750 54.750 54.396 0.354 RESID 106 (D): CB 40.250 40.250 43.845 -3.595 RESID 106 (D): H 9.838 9.838 8.773 1.065 RESID 107 (G): N 106.307 106.307 107.082 -0.775 RESID 107 (G): CA 45.125 45.125 45.166 -0.041 RESID 107 (G): H 7.945 7.945 8.333 -0.388 RESID 108 (F): N 124.389 124.389 120.646 3.743 RESID 108 (F): HA 4.670 4.670 4.547 0.123 RESID 108 (F): C 179.501 179.501 175.495 4.006 RESID 108 (F): CA 60.288 60.288 61.184 -0.897 RESID 108 (F): CB 40.506 40.506 39.888 0.618 RESID 108 (F): H 9.739 9.739 8.565 1.174 RESID 109 (L): N 120.814 120.814 113.686 7.128 RESID 109 (L): HA 5.038 5.038 4.867 0.171 RESID 109 (L): CA 53.479 53.479 53.780 -0.301 RESID 109 (L): CB 45.197 45.197 46.242 -1.046 RESID 109 (L): H 7.968 7.968 7.731 0.237 RESID 110 (Y): N 127.403 127.403 119.732 7.671 RESID 110 (Y): HA 4.907 4.907 5.216 -0.309 RESID 110 (Y): CA 59.259 59.259 56.943 2.317 RESID 110 (Y): CB 39.469 39.469 41.914 -2.445 RESID 110 (Y): H 9.349 9.349 9.028 0.321 RESID 111 (M): N 120.344 120.344 122.360 -2.016 RESID 111 (M): HA 5.543 5.543 5.122 0.421 RESID 111 (M): CA 54.341 54.341 54.731 -0.390 RESID 111 (M): CB 36.894 36.894 35.504 1.390 RESID 111 (M): H 9.575 9.575 9.362 0.213 RESID 112 (V): N 121.026 121.026 125.953 -4.927 RESID 112 (V): HA 5.938 5.938 4.910 1.028 RESID 112 (V): C 176.696 176.696 174.414 2.282 RESID 112 (V): CA 59.068 59.068 60.388 -1.320 RESID 112 (V): CB 36.180 36.180 34.277 1.903 RESID 112 (V): H 8.730 8.730 8.808 -0.078 RESID 113 (Y): N 119.995 119.995 127.233 -7.238 RESID 113 (Y): HA 6.143 6.143 5.753 0.390 RESID 113 (Y): C 173.533 173.533 173.629 -0.096 RESID 113 (Y): CA 54.165 54.165 54.480 -0.315 RESID 113 (Y): CB 43.667 43.667 41.097 2.570 RESID 113 (Y): H 8.172 8.172 9.181 -1.009 RESID 114 (A): N 120.454 120.454 125.792 -5.338 RESID 114 (A): HA 4.750 4.750 4.918 -0.168 RESID 114 (A): C 176.007 176.007 176.218 -0.211 RESID 114 (A): CA 51.356 51.356 51.260 0.096 RESID 114 (A): CB 24.623 24.623 22.213 2.410 RESID 114 (A): H 8.499 8.499 8.615 -0.116 RESID 115 (S): N 115.279 115.279 113.714 1.565 RESID 115 (S): HA 4.505 4.505 4.785 -0.280 RESID 115 (S): C 172.860 172.860 173.916 -1.056 RESID 115 (S): CA 58.837 58.837 59.235 -0.398 RESID 115 (S): CB 63.798 63.798 63.401 0.397 RESID 115 (S): H 9.823 9.823 9.107 0.717 RESID 116 (Q): N 117.398 117.398 118.146 -0.748 RESID 116 (Q): HA 4.453 4.453 4.122 0.331 RESID 116 (Q): C 173.181 173.181 173.570 -0.389 RESID 116 (Q): CA 54.024 54.024 54.394 -0.370 RESID 116 (Q): CB 32.179 32.179 30.088 2.091 RESID 116 (Q): H 7.165 7.165 7.291 -0.126 RESID 117 (E): N 118.885 118.885 120.985 -2.100 RESID 117 (E): HA 3.224 3.224 3.839 -0.615 RESID 117 (E): C 175.451 175.451 175.629 -0.178 RESID 117 (E): CA 56.917 56.917 57.413 -0.496 RESID 117 (E): CB 30.206 30.206 29.756 0.450 RESID 117 (E): H 7.873 7.873 8.143 -0.270 RESID 118 (T): N 110.883 110.883 112.896 -2.013 RESID 118 (T): HA 4.074 4.074 4.301 -0.227 RESID 118 (T): C 173.234 173.234 173.209 0.025 RESID 118 (T): CA 60.300 60.300 60.957 -0.657 RESID 118 (T): CB 70.118 70.118 70.076 0.042 RESID 118 (T): H 6.988 6.988 7.233 -0.245 RESID 119 (F): N 122.773 122.773 122.414 0.359 RESID 119 (F): HA 4.397 4.397 4.435 -0.038 RESID 119 (F): C 175.045 175.045 176.759 -1.714 RESID 119 (F): CA 56.810 56.810 58.298 -1.488 RESID 119 (F): CB 39.349 39.349 39.202 0.147 RESID 119 (F): H 8.122 8.122 8.619 -0.497 N HA C CA CB H RESID 3 (S): -4.085 -0.269 0.649 1.172 -0.989 0.385 RESID 4 (E): 4.150 0.041 1.134 -0.124 1.837 -0.127 RESID 5 (K): 2.379 -0.018 2.425 0.829 0.268 0.595 RESID 6 (T): -2.998 0.055 -0.244 -1.387 0.833 0.202 RESID 7 (F): -1.463 -0.165 ----- 2.235 0.304 0.886 RESID 8 (K): -4.816 0.013 ----- 2.281 2.206 0.349 RESID 9 (Q): -3.193 0.079 -3.998 -1.266 0.845 -0.446 RESID 10 (R): 2.352 -0.262 ----- 1.259 -0.023 0.120 RESID 11 (R): -0.199 0.235 ----- -2.167 1.431 -0.090 RESID 12 (T): 1.268 -0.016 -0.657 1.048 1.144 0.506 RESID 13 (F): 1.238 -0.280 -1.163 0.955 0.124 0.390 RESID 14 (E): -2.275 -0.164 ----- 0.598 -0.309 0.126 RESID 15 (Q): 0.721 0.009 -3.284 0.238 0.531 0.039 RESID 16 (R): 2.593 0.139 ----- 3.067 1.052 -0.041 RESID 17 (V): -1.049 0.278 -4.006 -0.871 1.215 0.341 RESID 18 (E): -0.106 0.299 -2.833 -1.432 0.045 -0.328 RESID 19 (D): 0.835 0.031 -1.550 -0.271 1.119 -0.365 RESID 20 (V): -0.944 -0.442 -4.111 0.418 -0.474 -0.407 RESID 21 (R): -0.218 -0.304 ----- 0.021 -0.072 0.144 RESID 22 (L): -2.364 0.197 -1.630 -0.509 0.484 -0.434 RESID 23 (I): 3.629 0.546 -2.174 -2.684 1.824 -0.089 RESID 24 (R): 2.230 -0.013 ----- -0.472 -0.963 0.687 RESID 25 (E): -0.512 -0.120 ----- -0.227 0.231 -0.895 RESID 26 (Q): 0.304 -0.342 -0.778 0.321 0.511 -0.684 RESID 27 (H): -1.387 -0.100 ----- 0.566 1.488 -0.000 RESID 28 (P): ----- 0.189 ----- 0.441 0.331 ----- RESID 29 (T): 1.680 0.492 -1.120 -2.214 -0.586 -0.436 RESID 30 (K): -1.846 0.003 -0.140 -1.040 0.611 0.259 RESID 31 (I): 0.608 0.107 ----- -1.420 1.024 0.421 RESID 32 (P): ----- 0.562 -0.934 -0.520 -0.908 ----- RESID 33 (V): 2.812 0.529 ----- -0.693 0.378 0.522 RESID 34 (I): 1.503 0.786 ----- -2.209 -1.188 0.422 RESID 35 (I): -1.435 -0.422 2.126 1.970 -2.509 0.170 RESID 36 (E): -2.138 -0.134 -1.247 -0.265 0.541 -0.160 RESID 37 (R): -1.094 -0.307 0.474 -0.270 0.771 0.027 RESID 38 (Y): 1.479 0.101 ----- -1.185 -0.040 0.321 RESID 39 (K): 4.580 -0.114 ----- 1.109 -0.573 -0.066 RESID 40 (G): 1.535 ----- -1.045 0.009 ----- -1.133 RESID 41 (E): 3.863 -0.254 0.249 0.331 0.531 0.572 RESID 42 (K): -2.657 0.377 0.660 -0.669 4.005 0.370 RESID 43 (Q): 0.797 0.343 0.359 0.498 1.362 0.757 RESID 44 (L): -0.331 0.081 ----- -0.029 1.877 0.654 RESID 45 (P): ----- 0.216 ----- -0.876 0.262 ----- RESID 46 (V): -2.873 -0.895 -1.601 2.099 -0.930 -0.029 RESID 47 (L): 2.267 -0.305 ----- 1.037 -1.325 -0.497 RESID 48 (D): 0.955 -0.421 ----- 1.562 1.498 -0.070 RESID 49 (K): -1.608 -0.139 3.417 -1.521 2.037 -0.616 RESID 50 (T): 1.874 0.166 ----- 1.409 1.158 -0.124 RESID 51 (K): -1.011 0.061 ----- -0.474 -2.658 -0.148 RESID 52 (F): 1.595 0.710 ----- 0.206 2.480 0.946 RESID 53 (L): -3.331 0.162 -1.152 -0.611 1.819 0.039 RESID 54 (V): -1.040 0.141 ----- 0.011 0.540 -0.038 RESID 55 (P): ----- -0.357 -1.722 1.910 0.539 ----- RESID 56 (D): -2.214 -0.400 ----- -0.657 0.577 -0.021 RESID 57 (H): -3.385 0.337 -0.660 -1.782 0.800 -0.768 RESID 58 (V): 2.507 -0.133 2.028 -0.471 0.423 -0.576 RESID 59 (N): -0.300 0.094 -0.913 -0.600 -0.182 0.524 RESID 60 (M): -2.333 0.263 ----- -1.333 -2.509 -0.730 RESID 61 (S): 0.456 0.055 2.310 0.022 -0.248 0.185 RESID 62 (E): 1.157 -0.078 -2.031 -0.269 0.272 -0.477 RESID 63 (L): -0.009 0.040 -0.415 -0.363 -0.273 0.013 RESID 64 (I): 0.023 -0.169 ----- 0.821 0.548 0.056 RESID 65 (K): -0.572 -0.220 -5.194 0.627 0.033 -0.801 RESID 66 (I): -0.637 -0.209 -1.020 1.202 0.374 0.308 RESID 67 (I): 0.793 -0.259 0.102 0.338 -0.402 0.049 RESID 68 (R): -1.166 -0.064 -5.279 0.785 0.343 -0.167 RESID 69 (R): -1.289 0.111 -6.972 0.713 0.317 -0.311 RESID 70 (R): 5.331 0.036 0.950 0.747 0.366 -0.001 RESID 71 (L): 0.254 -0.063 ----- 0.652 1.894 -0.056 RESID 72 (Q): 2.791 -0.054 0.536 -0.213 -0.043 0.094 RESID 73 (L): -4.342 -0.046 2.250 0.315 0.541 0.042 RESID 74 (N): -1.059 0.035 -2.402 -0.068 -0.207 0.436 RESID 75 (A): 1.382 -0.126 0.213 0.333 -0.050 0.041 RESID 76 (N): -1.563 -0.062 -0.148 -0.470 0.235 0.208 RESID 77 (Q): 1.713 -0.176 -0.244 1.116 1.490 -0.188 RESID 78 (A): 3.608 -0.129 0.379 0.665 0.466 0.231 RESID 79 (F): -6.041 -0.898 -0.709 1.858 -0.065 -0.487 RESID 80 (F): 2.096 -0.283 -0.093 0.338 -1.122 -0.351 RESID 81 (L): -0.690 0.509 ----- -1.178 3.712 -0.331 RESID 82 (L): -0.200 0.182 -2.289 0.421 1.992 0.409 RESID 83 (V): -2.347 0.250 -1.019 -1.890 3.289 0.176 RESID 84 (N): -0.849 -0.028 ----- -0.000 1.022 0.275 RESID 85 (G): -2.859 ----- 1.416 0.264 ----- 0.676 RESID 86 (H): -3.591 0.357 ----- -0.547 -0.276 -0.309 RESID 87 (S): -3.077 0.152 0.959 -0.069 0.115 0.036 RESID 88 (M): -0.598 0.262 2.221 -0.513 -0.080 0.180 RESID 89 (V): 1.238 0.233 0.394 -1.613 0.646 0.764 RESID 90 (S): 3.374 0.224 -1.016 -1.142 -0.180 0.257 RESID 91 (V): -1.782 0.118 ----- 0.745 -0.780 0.612 RESID 92 (S): -2.534 0.035 ----- 0.004 0.504 -0.217 RESID 93 (T): 0.398 -0.191 ----- 0.026 0.985 -0.464 RESID 94 (P): ----- -0.067 ----- -0.414 0.470 ----- RESID 95 (I): 1.413 0.064 ----- 1.496 -0.016 0.554 RESID 96 (S): 1.709 -0.368 ----- -0.160 -1.438 -0.018 RESID 97 (E): 0.980 0.065 ----- 0.053 0.465 -0.464 RESID 98 (V): 0.905 0.135 ----- -0.839 0.356 -1.045 RESID 99 (Y): -1.852 -0.044 -1.416 0.953 0.692 0.695 RESID 100 (E): -3.260 0.261 -0.398 0.561 0.421 -0.841 RESID 101 (S): -4.591 0.130 0.964 -0.358 0.714 -0.376 RESID 102 (E): -1.220 0.137 ----- 1.138 0.370 0.364 RESID 103 (K): -1.786 -0.027 -1.864 -0.702 0.058 0.162 RESID 104 (D): -1.013 0.304 0.381 0.602 1.273 0.743 RESID 105 (E): 7.123 -0.033 ----- 0.609 0.225 0.138 RESID 106 (D): 4.361 -0.738 0.415 0.354 -3.595 1.065 RESID 107 (G): -0.775 ----- ----- -0.041 ----- -0.388 RESID 108 (F): 3.743 0.123 4.006 -0.897 0.618 1.174 RESID 109 (L): 7.128 0.171 ----- -0.301 -1.046 0.237 RESID 110 (Y): 7.671 -0.309 ----- 2.317 -2.445 0.321 RESID 111 (M): -2.016 0.421 ----- -0.390 1.390 0.213 RESID 112 (V): -4.927 1.028 2.282 -1.320 1.903 -0.078 RESID 113 (Y): -7.238 0.390 -0.096 -0.315 2.570 -1.009 RESID 114 (A): -5.338 -0.168 -0.211 0.096 2.410 -0.116 RESID 115 (S): 1.565 -0.280 -1.056 -0.398 0.397 0.717 RESID 116 (Q): -0.748 0.331 -0.389 -0.370 2.091 -0.126 RESID 117 (E): -2.100 -0.615 -0.178 -0.496 0.450 -0.270 RESID 118 (T): -2.013 -0.227 0.025 -0.657 0.042 -0.245 RESID 119 (F): 0.359 -0.038 -1.714 -1.488 0.147 -0.497 DATA CS_STAT_INFO N RMS: 2.701 ppm Count: 112 Average Difference: 0.143 +/- 2.710 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 121 Average Difference: -0.013 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 2.016 ppm Count: 73 Average Difference: 0.537 +/- 1.956 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 118 Average Difference: 0.004 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 115 Average Difference: -0.431 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 112 Average Difference: -0.029 +/- 0.467 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 4.582 -0.158 RESID 2 (P): C 176.917 176.917 175.928 0.989 RESID 2 (P): CA 63.418 63.418 63.439 -0.021 RESID 2 (P): CB 32.160 32.160 31.479 0.681 RESID 3 (S): N 116.273 116.273 118.368 -2.095 RESID 3 (S): HA 4.389 4.389 4.540 -0.151 RESID 3 (S): C 174.762 174.762 173.876 0.886 RESID 3 (S): CA 58.472 58.472 56.906 1.567 RESID 3 (S): CB 63.913 63.913 64.410 -0.497 RESID 3 (S): H 8.366 8.366 7.870 0.496 RESID 4 (E): N 123.959 123.959 120.236 3.723 RESID 4 (E): HA 4.289 4.289 4.288 0.001 RESID 4 (E): C 176.545 176.545 176.385 0.160 RESID 4 (E): CA 56.785 56.785 57.851 -1.066 RESID 4 (E): CB 30.200 30.200 29.966 0.234 RESID 4 (E): H 8.513 8.513 8.567 -0.054 RESID 5 (K): N 122.165 122.165 117.838 4.327 RESID 5 (K): HA 4.508 4.508 4.372 0.136 RESID 5 (K): C 177.178 177.178 176.739 0.439 RESID 5 (K): CA 56.000 56.000 55.377 0.623 RESID 5 (K): CB 34.758 34.758 32.577 2.181 RESID 5 (K): H 8.198 8.198 7.886 0.312 RESID 6 (T): N 115.586 115.586 114.790 0.796 RESID 6 (T): HA 4.426 4.426 4.352 0.074 RESID 6 (T): C 175.570 175.570 176.569 -0.999 RESID 6 (T): CA 61.120 61.120 61.370 -0.250 RESID 6 (T): CB 69.871 69.871 69.964 -0.093 RESID 6 (T): H 8.423 8.423 8.289 0.134 RESID 7 (F): N 126.100 126.100 124.843 1.257 RESID 7 (F): HA 3.935 3.935 4.337 -0.402 RESID 7 (F): CA 63.687 63.687 60.056 3.631 RESID 7 (F): CB 39.656 39.656 38.350 1.306 RESID 7 (F): H 10.276 10.276 9.141 1.135 RESID 8 (K): N 115.026 115.026 119.735 -4.709 RESID 8 (K): HA 3.800 3.800 3.515 0.285 RESID 8 (K): CA 59.944 59.944 57.159 2.785 RESID 8 (K): CB 33.852 33.852 31.162 2.690 RESID 8 (K): H 8.707 8.707 7.018 1.689 RESID 9 (Q): N 113.774 113.774 116.757 -2.983 RESID 9 (Q): HA 4.178 4.178 4.072 0.106 RESID 9 (Q): C 173.193 173.193 177.242 -4.049 RESID 9 (Q): CA 56.741 56.741 57.836 -1.095 RESID 9 (Q): CB 30.065 30.065 28.945 1.120 RESID 9 (Q): H 7.343 7.343 7.435 -0.092 RESID 10 (R): N 119.156 119.156 116.804 2.352 RESID 10 (R): HA 4.248 4.248 4.535 -0.287 RESID 10 (R): CA 57.555 57.555 56.234 1.321 RESID 10 (R): CB 31.771 31.771 31.867 -0.096 RESID 10 (R): H 7.912 7.912 7.816 0.096 RESID 11 (R): N 120.777 120.777 122.656 -1.879 RESID 11 (R): HA 4.685 4.685 4.584 0.101 RESID 11 (R): CA 53.161 53.161 55.461 -2.300 RESID 11 (R): CB 32.773 32.773 29.624 3.149 RESID 11 (R): H 7.341 7.341 7.967 -0.626 RESID 12 (T): N 116.696 116.696 116.250 0.446 RESID 12 (T): HA 4.358 4.358 4.402 -0.044 RESID 12 (T): C 175.056 175.056 175.574 -0.518 RESID 12 (T): CA 61.795 61.795 60.771 1.024 RESID 12 (T): CB 71.050 71.050 70.353 0.697 RESID 12 (T): H 8.855 8.855 7.885 0.970 RESID 13 (F): N 123.894 123.894 120.671 3.223 RESID 13 (F): HA 4.043 4.043 4.252 -0.209 RESID 13 (F): C 176.234 176.234 178.007 -1.773 RESID 13 (F): CA 62.947 62.947 62.291 0.655 RESID 13 (F): CB 39.571 39.571 38.879 0.692 RESID 13 (F): H 9.221 9.221 8.883 0.338 RESID 14 (E): N 116.516 116.516 117.423 -0.907 RESID 14 (E): HA 3.812 3.812 4.106 -0.294 RESID 14 (E): CA 60.699 60.699 59.654 1.045 RESID 14 (E): CB 28.943 28.943 28.810 0.133 RESID 14 (E): H 9.002 9.002 8.318 0.684 RESID 15 (Q): N 119.291 119.291 118.636 0.655 RESID 15 (Q): HA 4.024 4.024 4.156 -0.132 RESID 15 (Q): C 175.263 175.263 178.789 -3.526 RESID 15 (Q): CA 58.800 58.800 58.352 0.448 RESID 15 (Q): CB 29.300 29.300 28.313 0.987 RESID 15 (Q): H 7.706 7.706 7.754 -0.048 RESID 16 (R): N 122.883 122.883 119.813 3.070 RESID 16 (R): HA 4.235 4.235 4.221 0.015 RESID 16 (R): CA 61.660 61.660 59.680 1.980 RESID 16 (R): CB 30.877 30.877 30.282 0.595 RESID 16 (R): H 8.567 8.567 8.353 0.214 RESID 17 (V): N 118.523 118.523 120.309 -1.786 RESID 17 (V): HA 3.865 3.865 3.769 0.096 RESID 17 (V): C 174.213 174.213 178.016 -3.803 RESID 17 (V): CA 65.550 65.550 66.951 -1.401 RESID 17 (V): CB 32.171 32.171 31.819 0.352 RESID 17 (V): H 8.430 8.430 8.711 -0.281 RESID 18 (E): N 120.170 120.170 119.549 0.621 RESID 18 (E): HA 4.212 4.212 3.982 0.230 RESID 18 (E): C 175.758 175.758 178.824 -3.066 RESID 18 (E): CA 58.488 58.488 59.468 -0.980 RESID 18 (E): CB 29.360 29.360 29.022 0.338 RESID 18 (E): H 7.423 7.423 7.683 -0.260 RESID 19 (D): N 121.273 121.273 120.116 1.157 RESID 19 (D): HA 4.384 4.384 4.428 -0.044 RESID 19 (D): C 177.016 177.016 178.772 -1.756 RESID 19 (D): CA 56.900 56.900 57.220 -0.320 RESID 19 (D): CB 41.884 41.884 40.890 0.994 RESID 19 (D): H 7.955 7.955 8.004 -0.049 RESID 20 (V): N 119.523 119.523 120.182 -0.659 RESID 20 (V): HA 3.232 3.232 3.533 -0.301 RESID 20 (V): C 173.876 173.876 178.008 -4.132 RESID 20 (V): CA 66.128 66.128 65.855 0.273 RESID 20 (V): CB 31.099 31.099 31.403 -0.304 RESID 20 (V): H 7.818 7.818 8.520 -0.702 RESID 21 (R): N 120.310 120.310 119.345 0.965 RESID 21 (R): HA 3.803 3.803 3.959 -0.156 RESID 21 (R): CA 59.934 59.934 59.923 0.011 RESID 21 (R): CB 30.076 30.076 30.194 -0.118 RESID 21 (R): H 8.037 8.037 7.619 0.418 RESID 22 (L): N 118.660 118.660 121.303 -2.643 RESID 22 (L): HA 4.094 4.094 3.938 0.156 RESID 22 (L): C 177.626 177.626 178.986 -1.360 RESID 22 (L): CA 57.738 57.738 58.240 -0.502 RESID 22 (L): CB 42.222 42.222 41.817 0.405 RESID 22 (L): H 8.050 8.050 8.463 -0.413 RESID 23 (I): N 122.825 122.825 119.493 3.332 RESID 23 (I): HA 4.122 4.122 3.663 0.459 RESID 23 (I): C 176.226 176.226 177.440 -1.214 RESID 23 (I): CA 61.243 61.243 64.007 -2.764 RESID 23 (I): CB 38.268 38.268 37.497 0.771 RESID 23 (I): H 8.390 8.390 8.666 -0.276 RESID 24 (R): N 122.365 122.365 118.717 3.648 RESID 24 (R): HA 4.017 4.017 4.030 -0.013 RESID 24 (R): CA 57.684 57.684 57.888 -0.204 RESID 24 (R): CB 28.817 28.817 29.400 -0.583 RESID 24 (R): H 8.540 8.540 7.646 0.894 RESID 25 (E): N 118.383 118.383 119.053 -0.670 RESID 25 (E): HA 4.044 4.044 4.118 -0.074 RESID 25 (E): CA 58.680 58.680 58.423 0.257 RESID 25 (E): CB 29.850 29.850 29.529 0.321 RESID 25 (E): H 7.287 7.287 7.921 -0.634 RESID 26 (Q): N 117.165 117.165 117.457 -0.292 RESID 26 (Q): HA 3.948 3.948 4.069 -0.121 RESID 26 (Q): C 176.221 176.221 177.012 -0.791 RESID 26 (Q): CA 57.638 57.638 57.441 0.197 RESID 26 (Q): CB 30.320 30.320 29.266 1.054 RESID 26 (Q): H 7.423 7.423 8.104 -0.681 RESID 27 (H): N 117.140 117.140 117.672 -0.532 RESID 27 (H): HA 4.866 4.866 5.026 -0.160 RESID 27 (H): CA 53.305 53.305 52.439 0.866 RESID 27 (H): CB 30.917 30.917 29.492 1.425 RESID 27 (H): H 8.254 8.254 8.259 -0.005 RESID 28 (P): HA 4.609 4.609 4.400 0.209 RESID 28 (P): CA 64.881 64.881 64.676 0.205 RESID 28 (P): CB 32.554 32.554 32.106 0.448 RESID 29 (T): N 107.339 107.339 108.702 -1.363 RESID 29 (T): HA 4.644 4.644 4.219 0.425 RESID 29 (T): C 172.933 172.933 174.309 -1.376 RESID 29 (T): CA 60.600 60.600 62.932 -2.332 RESID 29 (T): CB 68.520 68.520 68.560 -0.040 RESID 29 (T): H 7.764 7.764 8.450 -0.686 RESID 30 (K): N 118.273 118.273 120.790 -2.517 RESID 30 (K): HA 4.926 4.926 5.076 -0.150 RESID 30 (K): C 175.010 175.010 174.712 0.298 RESID 30 (K): CA 53.740 53.740 54.835 -1.095 RESID 30 (K): CB 36.445 36.445 35.677 0.768 RESID 30 (K): H 7.478 7.478 7.764 -0.286 RESID 31 (I): N 123.498 123.498 121.496 2.002 RESID 31 (I): HA 4.139 4.139 4.315 -0.176 RESID 31 (I): CA 54.669 54.669 56.179 -1.510 RESID 31 (I): CB 38.427 38.427 39.386 -0.959 RESID 31 (I): H 9.235 9.235 8.773 0.462 RESID 32 (P): HA 5.212 5.212 4.640 0.572 RESID 32 (P): C 174.832 174.832 175.566 -0.734 RESID 32 (P): CA 61.678 61.678 62.190 -0.512 RESID 32 (P): CB 30.993 30.993 31.376 -0.383 RESID 33 (V): N 124.964 124.964 124.275 0.689 RESID 33 (V): HA 5.234 5.234 4.972 0.262 RESID 33 (V): CA 59.611 59.611 60.489 -0.878 RESID 33 (V): CB 35.711 35.711 35.562 0.148 RESID 33 (V): H 9.289 9.289 8.782 0.507 RESID 34 (I): N 127.908 127.908 126.132 1.776 RESID 34 (I): HA 4.742 4.742 3.842 0.900 RESID 34 (I): CA 56.330 56.330 58.617 -2.287 RESID 34 (I): CB 36.629 36.629 37.781 -1.152 RESID 34 (I): H 8.594 8.594 8.776 -0.182 RESID 35 (I): N 125.405 125.405 126.802 -1.397 RESID 35 (I): HA 4.879 4.879 4.844 0.035 RESID 35 (I): C 176.126 176.126 173.923 2.203 RESID 35 (I): CA 60.923 60.923 59.226 1.697 RESID 35 (I): CB 38.968 38.968 41.185 -2.217 RESID 35 (I): H 8.545 8.545 7.941 0.604 RESID 36 (E): N 124.153 124.153 127.218 -3.065 RESID 36 (E): HA 4.789 4.789 4.803 -0.014 RESID 36 (E): C 173.645 173.645 174.762 -1.117 RESID 36 (E): CA 54.282 54.282 54.143 0.139 RESID 36 (E): CB 35.401 35.401 34.333 1.068 RESID 36 (E): H 8.363 8.363 8.250 0.113 RESID 37 (R): N 123.957 123.957 127.709 -3.752 RESID 37 (R): HA 2.804 2.804 3.394 -0.590 RESID 37 (R): C 176.456 176.456 175.973 0.483 RESID 37 (R): CA 56.120 56.120 56.584 -0.464 RESID 37 (R): CB 31.500 31.500 30.297 1.203 RESID 37 (R): H 8.853 8.853 8.741 0.112 RESID 38 (Y): N 129.636 129.636 128.139 1.497 RESID 38 (Y): HA 4.311 4.311 4.376 -0.065 RESID 38 (Y): CA 57.907 57.907 58.688 -0.781 RESID 38 (Y): CB 39.567 39.567 39.777 -0.210 RESID 38 (Y): H 8.663 8.663 8.625 0.038 RESID 39 (K): N 130.772 130.772 128.180 2.592 RESID 39 (K): HA 3.848 3.848 3.820 0.028 RESID 39 (K): CA 58.986 58.986 58.323 0.663 RESID 39 (K): CB 31.777 31.777 31.795 -0.018 RESID 39 (K): H 8.389 8.389 8.575 -0.186 RESID 40 (G): N 106.013 106.013 105.922 0.091 RESID 40 (G): C 173.407 173.407 173.945 -0.538 RESID 40 (G): CA 44.796 44.796 44.517 0.279 RESID 40 (G): H 5.643 5.643 6.583 -0.940 RESID 41 (E): N 123.519 123.519 119.918 3.601 RESID 41 (E): HA 4.265 4.265 4.461 -0.196 RESID 41 (E): C 176.231 176.231 176.089 0.142 RESID 41 (E): CA 56.365 56.365 56.177 0.188 RESID 41 (E): CB 31.077 31.077 30.355 0.722 RESID 41 (E): H 7.464 7.464 7.422 0.042 RESID 42 (K): N 124.405 124.405 123.031 1.374 RESID 42 (K): HA 4.669 4.669 4.159 0.510 RESID 42 (K): C 177.170 177.170 176.754 0.416 RESID 42 (K): CA 55.750 55.750 56.909 -1.159 RESID 42 (K): CB 34.929 34.929 30.976 3.954 RESID 42 (K): H 8.895 8.895 8.509 0.386 RESID 43 (Q): N 119.903 119.903 117.664 2.239 RESID 43 (Q): HA 4.541 4.541 4.144 0.397 RESID 43 (Q): C 177.260 177.260 176.665 0.595 RESID 43 (Q): CA 57.566 57.566 56.838 0.728 RESID 43 (Q): CB 30.620 30.620 29.112 1.508 RESID 43 (Q): H 8.459 8.459 7.703 0.756 RESID 44 (L): N 121.272 121.272 121.582 -0.310 RESID 44 (L): HA 4.726 4.726 4.662 0.064 RESID 44 (L): CA 53.165 53.165 53.094 0.071 RESID 44 (L): CB 43.444 43.444 41.319 2.126 RESID 44 (L): H 9.002 9.002 7.905 1.097 RESID 45 (P): HA 4.722 4.722 4.583 0.139 RESID 45 (P): CA 62.169 62.169 62.642 -0.472 RESID 45 (P): CB 32.722 32.722 32.647 0.076 RESID 46 (V): N 118.403 118.403 120.169 -1.766 RESID 46 (V): HA 4.009 4.009 5.041 -1.032 RESID 46 (V): C 173.416 173.416 174.842 -1.426 RESID 46 (V): CA 62.413 62.413 60.115 2.298 RESID 46 (V): CB 33.087 33.087 34.232 -1.145 RESID 46 (V): H 8.349 8.349 7.911 0.438 RESID 47 (L): N 128.653 128.653 125.637 3.016 RESID 47 (L): HA 4.452 4.452 4.714 -0.262 RESID 47 (L): CA 54.758 54.758 54.164 0.594 RESID 47 (L): CB 44.076 44.076 44.700 -0.624 RESID 47 (L): H 8.064 8.064 8.686 -0.622 RESID 48 (D): N 121.042 121.042 119.812 1.230 RESID 48 (D): HA 4.347 4.347 4.472 -0.125 RESID 48 (D): CA 55.600 55.600 55.577 0.023 RESID 48 (D): CB 40.407 40.407 40.372 0.035 RESID 48 (D): H 8.649 8.649 8.664 -0.015 RESID 49 (K): N 118.877 118.877 119.435 -0.558 RESID 49 (K): HA 4.541 4.541 4.394 0.147 RESID 49 (K): C 179.744 179.744 176.784 2.960 RESID 49 (K): CA 54.099 54.099 56.364 -2.265 RESID 49 (K): CB 35.378 35.378 30.947 4.431 RESID 49 (K): H 7.287 7.287 8.260 -0.973 RESID 50 (T): N 114.691 114.691 111.997 2.694 RESID 50 (T): HA 4.628 4.628 4.184 0.444 RESID 50 (T): CA 63.920 63.920 63.620 0.300 RESID 50 (T): CB 71.365 71.365 69.090 2.276 RESID 50 (T): H 8.064 8.064 7.410 0.654 RESID 51 (K): N 120.273 120.273 119.927 0.346 RESID 51 (K): HA 4.570 4.570 4.210 0.360 RESID 51 (K): CA 54.997 54.997 55.708 -0.711 RESID 51 (K): CB 32.700 32.700 35.396 -2.696 RESID 51 (K): H 7.192 7.192 7.347 -0.155 RESID 52 (F): N 121.816 121.816 117.566 4.250 RESID 52 (F): HA 5.503 5.503 4.909 0.594 RESID 52 (F): CA 56.104 56.104 56.656 -0.552 RESID 52 (F): CB 43.188 43.188 40.969 2.219 RESID 52 (F): H 9.466 9.466 8.441 1.025 RESID 53 (L): N 120.846 120.846 122.058 -1.212 RESID 53 (L): HA 5.135 5.135 5.525 -0.390 RESID 53 (L): C 175.042 175.042 176.226 -1.184 RESID 53 (L): CA 52.916 52.916 53.492 -0.576 RESID 53 (L): CB 45.242 45.242 44.358 0.884 RESID 53 (L): H 8.608 8.608 8.508 0.100 RESID 54 (V): N 123.773 123.773 122.014 1.759 RESID 54 (V): HA 4.755 4.755 4.637 0.118 RESID 54 (V): CA 58.622 58.622 58.824 -0.202 RESID 54 (V): CB 35.150 35.150 34.662 0.488 RESID 54 (V): H 8.801 8.801 8.654 0.147 RESID 55 (P): HA 4.435 4.435 4.809 -0.374 RESID 55 (P): C 176.427 176.427 178.061 -1.634 RESID 55 (P): CA 64.298 64.298 62.282 2.016 RESID 55 (P): CB 32.822 32.822 32.401 0.421 RESID 56 (D): N 121.214 121.214 123.778 -2.564 RESID 56 (D): HA 3.880 3.880 4.184 -0.304 RESID 56 (D): CA 56.742 56.742 57.000 -0.258 RESID 56 (D): CB 40.481 40.481 39.940 0.541 RESID 56 (D): H 8.336 8.336 8.680 -0.344 RESID 57 (H): N 114.277 114.277 116.625 -2.348 RESID 57 (H): HA 4.772 4.772 4.428 0.344 RESID 57 (H): C 174.806 174.806 175.850 -1.044 RESID 57 (H): CA 55.688 55.688 57.206 -1.518 RESID 57 (H): CB 30.450 30.450 29.465 0.985 RESID 57 (H): H 7.464 7.464 7.971 -0.507 RESID 58 (V): N 123.531 123.531 121.098 2.433 RESID 58 (V): HA 3.909 3.909 3.993 -0.084 RESID 58 (V): C 177.148 177.148 175.310 1.838 RESID 58 (V): CA 62.900 62.900 63.180 -0.280 RESID 58 (V): CB 32.320 32.320 31.553 0.767 RESID 58 (V): H 7.261 7.261 7.851 -0.590 RESID 59 (N): N 124.147 124.147 124.813 -0.666 RESID 59 (N): HA 5.174 5.174 5.186 -0.012 RESID 59 (N): C 175.176 175.176 177.150 -1.974 RESID 59 (N): CA 51.374 51.374 52.011 -0.637 RESID 59 (N): CB 40.038 40.038 40.432 -0.394 RESID 59 (N): H 8.819 8.819 8.629 0.190 RESID 60 (M): N 117.583 117.583 121.216 -3.633 RESID 60 (M): HA 4.425 4.425 4.145 0.280 RESID 60 (M): CA 57.271 57.271 57.641 -0.370 RESID 60 (M): CB 30.063 30.063 31.409 -1.346 RESID 60 (M): H 8.023 8.023 8.410 -0.387 RESID 61 (S): N 115.027 115.027 114.580 0.447 RESID 61 (S): HA 4.138 4.138 4.090 0.048 RESID 61 (S): C 178.809 178.809 176.588 2.221 RESID 61 (S): CA 61.553 61.553 61.904 -0.351 RESID 61 (S): CB 62.581 62.581 62.971 -0.390 RESID 61 (S): H 8.350 8.350 7.955 0.395 RESID 62 (E): N 123.657 123.657 122.143 1.514 RESID 62 (E): HA 3.979 3.979 4.099 -0.120 RESID 62 (E): C 176.456 176.456 178.473 -2.017 RESID 62 (E): CA 58.726 58.726 58.918 -0.192 RESID 62 (E): CB 29.700 29.700 29.295 0.405 RESID 62 (E): H 7.994 7.994 7.603 0.391 RESID 63 (L): N 121.225 121.225 121.447 -0.222 RESID 63 (L): HA 3.949 3.949 3.929 0.020 RESID 63 (L): C 178.113 178.113 178.630 -0.517 RESID 63 (L): CA 57.860 57.860 58.121 -0.261 RESID 63 (L): CB 41.526 41.526 41.825 -0.299 RESID 63 (L): H 8.223 8.223 8.055 0.168 RESID 64 (I): N 119.273 119.273 119.465 -0.192 RESID 64 (I): HA 3.375 3.375 3.551 -0.176 RESID 64 (I): CA 66.723 66.723 66.096 0.627 RESID 64 (I): CB 38.161 38.161 37.659 0.502 RESID 64 (I): H 8.301 8.301 8.590 -0.289 RESID 65 (K): N 119.143 119.143 120.302 -1.159 RESID 65 (K): HA 3.703 3.703 3.989 -0.286 RESID 65 (K): C 173.869 173.869 178.979 -5.110 RESID 65 (K): CA 60.451 60.451 59.786 0.665 RESID 65 (K): CB 32.300 32.300 32.475 -0.175 RESID 65 (K): H 7.300 7.300 7.696 -0.396 RESID 66 (I): N 120.527 120.527 121.042 -0.515 RESID 66 (I): HA 3.541 3.541 3.745 -0.204 RESID 66 (I): C 176.459 176.459 177.726 -1.267 RESID 66 (I): CA 65.290 65.290 64.111 1.179 RESID 66 (I): CB 38.254 38.254 37.568 0.686 RESID 66 (I): H 8.048 8.048 7.838 0.210 RESID 67 (I): N 121.527 121.527 121.835 -0.308 RESID 67 (I): HA 3.336 3.336 3.556 -0.220 RESID 67 (I): C 178.102 178.102 177.666 0.436 RESID 67 (I): CA 63.952 63.952 64.647 -0.695 RESID 67 (I): CB 35.891 35.891 37.179 -1.288 RESID 67 (I): H 8.308 8.308 8.020 0.288 RESID 68 (R): N 119.384 119.384 119.490 -0.106 RESID 68 (R): HA 2.970 2.970 3.366 -0.396 RESID 68 (R): C 172.723 172.723 178.286 -5.563 RESID 68 (R): CA 60.704 60.704 58.906 1.798 RESID 68 (R): CB 30.320 30.320 29.783 0.537 RESID 68 (R): H 8.336 8.336 8.290 0.046 RESID 69 (R): N 117.648 117.648 117.481 0.167 RESID 69 (R): HA 4.138 4.138 3.959 0.179 RESID 69 (R): C 172.480 172.480 178.601 -6.121 RESID 69 (R): CA 58.645 58.645 58.568 0.077 RESID 69 (R): CB 29.779 29.779 29.973 -0.194 RESID 69 (R): H 7.432 7.432 7.917 -0.485 RESID 70 (R): N 124.006 124.006 117.853 6.153 RESID 70 (R): HA 4.074 4.074 4.103 -0.029 RESID 70 (R): C 178.799 178.799 177.461 1.338 RESID 70 (R): CA 58.385 58.385 57.316 1.069 RESID 70 (R): CB 30.043 30.043 30.298 -0.255 RESID 70 (R): H 8.212 8.212 7.903 0.309 RESID 71 (L): N 117.764 117.764 119.386 -1.622 RESID 71 (L): HA 4.085 4.085 4.165 -0.080 RESID 71 (L): CA 55.063 55.063 54.407 0.656 RESID 71 (L): CB 43.100 43.100 42.062 1.038 RESID 71 (L): H 7.750 7.750 7.970 -0.220 RESID 72 (Q): N 115.522 115.522 121.150 -5.628 RESID 72 (Q): HA 3.839 3.839 4.187 -0.348 RESID 72 (Q): C 175.744 175.744 174.794 0.950 RESID 72 (Q): CA 56.409 56.409 55.996 0.413 RESID 72 (Q): CB 25.959 25.959 26.944 -0.985 RESID 72 (Q): H 7.751 7.751 8.615 -0.864 RESID 73 (L): N 115.900 115.900 122.784 -6.884 RESID 73 (L): HA 4.254 4.254 4.477 -0.223 RESID 73 (L): C 178.568 178.568 175.465 3.103 RESID 73 (L): CA 54.468 54.468 53.355 1.113 RESID 73 (L): CB 42.050 42.050 43.020 -0.971 RESID 73 (L): H 7.573 7.573 7.787 -0.214 RESID 74 (N): N 122.154 122.154 123.681 -1.527 RESID 74 (N): HA 4.684 4.684 4.580 0.104 RESID 74 (N): C 174.122 174.122 176.387 -2.265 RESID 74 (N): CA 52.724 52.724 53.142 -0.418 RESID 74 (N): CB 39.579 39.579 40.058 -0.479 RESID 74 (N): H 8.949 8.949 8.831 0.118 RESID 75 (A): N 124.274 124.274 124.329 -0.055 RESID 75 (A): HA 3.972 3.972 4.087 -0.115 RESID 75 (A): C 178.113 178.113 178.108 0.005 RESID 75 (A): CA 54.900 54.900 54.375 0.525 RESID 75 (A): CB 18.708 18.708 18.605 0.103 RESID 75 (A): H 8.690 8.690 8.572 0.118 RESID 76 (N): N 112.911 112.911 115.306 -2.395 RESID 76 (N): HA 4.589 4.589 4.599 -0.010 RESID 76 (N): C 175.515 175.515 175.648 -0.133 RESID 76 (N): CA 53.276 53.276 54.004 -0.728 RESID 76 (N): CB 38.343 38.343 38.606 -0.263 RESID 76 (N): H 8.340 8.340 8.047 0.293 RESID 77 (Q): N 121.144 121.144 119.835 1.309 RESID 77 (Q): HA 4.287 4.287 4.359 -0.072 RESID 77 (Q): C 175.053 175.053 175.568 -0.515 RESID 77 (Q): CA 55.856 55.856 55.402 0.454 RESID 77 (Q): CB 30.320 30.320 29.309 1.011 RESID 77 (Q): H 7.546 7.546 7.689 -0.143 RESID 78 (A): N 131.146 131.146 126.408 4.738 RESID 78 (A): HA 4.179 4.179 4.304 -0.125 RESID 78 (A): C 176.453 176.453 176.226 0.227 RESID 78 (A): CA 52.852 52.852 52.265 0.587 RESID 78 (A): CB 20.074 20.074 18.962 1.112 RESID 78 (A): H 8.730 8.730 8.481 0.249 RESID 79 (F): N 119.860 119.860 124.446 -4.586 RESID 79 (F): HA 4.453 4.453 5.350 -0.897 RESID 79 (F): C 171.834 171.834 173.054 -1.220 RESID 79 (F): CA 59.115 59.115 56.914 2.201 RESID 79 (F): CB 42.246 42.246 42.543 -0.297 RESID 79 (F): H 7.601 7.601 8.046 -0.445 RESID 80 (F): N 126.800 126.800 124.309 2.491 RESID 80 (F): HA 4.396 4.396 4.313 0.083 RESID 80 (F): C 173.169 173.169 172.982 0.187 RESID 80 (F): CA 56.859 56.859 56.267 0.592 RESID 80 (F): CB 41.946 41.946 42.739 -0.793 RESID 80 (F): H 8.504 8.504 8.644 -0.140 RESID 81 (L): N 122.590 122.590 125.341 -2.751 RESID 81 (L): HA 4.902 4.902 4.617 0.285 RESID 81 (L): CA 53.108 53.108 54.657 -1.550 RESID 81 (L): CB 45.781 45.781 43.121 2.660 RESID 81 (L): H 8.159 8.159 8.339 -0.180 RESID 82 (L): N 126.414 126.414 126.751 -0.337 RESID 82 (L): HA 4.807 4.807 5.004 -0.197 RESID 82 (L): C 174.204 174.204 176.106 -1.902 RESID 82 (L): CA 54.200 54.200 53.360 0.840 RESID 82 (L): CB 43.650 43.650 43.605 0.046 RESID 82 (L): H 9.347 9.347 9.220 0.127 RESID 83 (V): N 123.910 123.910 122.950 0.960 RESID 83 (V): HA 4.466 4.466 4.408 0.058 RESID 83 (V): C 175.891 175.891 176.529 -0.638 RESID 83 (V): CA 61.339 61.339 62.246 -0.907 RESID 83 (V): CB 34.013 34.013 32.471 1.542 RESID 83 (V): H 8.676 8.676 8.983 -0.307 RESID 84 (N): N 127.149 127.149 128.036 -0.887 RESID 84 (N): HA 4.384 4.384 4.494 -0.110 RESID 84 (N): CA 54.494 54.494 54.237 0.257 RESID 84 (N): CB 37.933 37.933 37.579 0.354 RESID 84 (N): H 9.630 9.630 9.239 0.391 RESID 85 (G): N 101.905 101.905 102.815 -0.910 RESID 85 (G): C 175.112 175.112 173.245 1.867 RESID 85 (G): CA 45.624 45.624 45.689 -0.065 RESID 85 (G): H 8.670 8.670 8.636 0.034 RESID 86 (H): N 117.905 117.905 120.375 -2.470 RESID 86 (H): HA 5.039 5.039 5.260 -0.221 RESID 86 (H): CA 53.890 53.890 54.331 -0.441 RESID 86 (H): CB 30.888 30.888 33.142 -2.254 RESID 86 (H): H 7.927 7.927 8.012 -0.085 RESID 87 (S): N 118.646 118.646 119.550 -0.904 RESID 87 (S): HA 4.397 4.397 4.297 0.100 RESID 87 (S): C 175.275 175.275 174.861 0.414 RESID 87 (S): CA 58.414 58.414 58.977 -0.563 RESID 87 (S): CB 63.772 63.772 63.617 0.155 RESID 87 (S): H 8.927 8.927 8.016 0.911 RESID 88 (M): N 126.013 126.013 125.585 0.428 RESID 88 (M): HA 4.851 4.851 4.788 0.063 RESID 88 (M): C 178.796 178.796 176.498 2.298 RESID 88 (M): CA 54.727 54.727 55.253 -0.526 RESID 88 (M): CB 33.309 33.309 33.776 -0.467 RESID 88 (M): H 9.088 9.088 8.996 0.092 RESID 89 (V): N 121.153 121.153 121.487 -0.334 RESID 89 (V): HA 4.057 4.057 3.730 0.327 RESID 89 (V): C 176.695 176.695 176.823 -0.128 RESID 89 (V): CA 63.592 63.592 65.910 -2.318 RESID 89 (V): CB 32.422 32.422 30.975 1.447 RESID 89 (V): H 8.144 8.144 7.597 0.547 RESID 90 (S): N 116.778 116.778 111.474 5.304 RESID 90 (S): HA 4.561 4.561 4.371 0.190 RESID 90 (S): C 173.898 173.898 174.590 -0.692 RESID 90 (S): CA 57.895 57.895 58.438 -0.543 RESID 90 (S): CB 63.133 63.133 63.276 -0.143 RESID 90 (S): H 8.322 8.322 8.164 0.158 RESID 91 (V): N 120.735 120.735 124.596 -3.861 RESID 91 (V): HA 4.286 4.286 4.118 0.168 RESID 91 (V): CA 62.846 62.846 62.663 0.182 RESID 91 (V): CB 32.069 32.069 32.340 -0.271 RESID 91 (V): H 8.036 8.036 7.559 0.477 RESID 92 (S): N 118.146 118.146 123.124 -4.978 RESID 92 (S): HA 4.549 4.549 4.431 0.118 RESID 92 (S): CA 57.813 57.813 58.564 -0.751 RESID 92 (S): CB 63.488 63.488 62.941 0.547 RESID 92 (S): H 8.470 8.470 8.748 -0.278 RESID 93 (T): N 119.747 119.747 119.927 -0.180 RESID 93 (T): HA 4.467 4.467 4.355 0.112 RESID 93 (T): CA 61.005 61.005 61.613 -0.608 RESID 93 (T): CB 70.592 70.592 68.767 1.825 RESID 93 (T): H 7.382 7.382 7.717 -0.335 RESID 94 (P): HA 4.424 4.424 4.756 -0.332 RESID 94 (P): CA 63.060 63.060 62.703 0.357 RESID 94 (P): CB 32.798 32.798 32.550 0.248 RESID 95 (I): N 124.894 124.894 122.853 2.041 RESID 95 (I): HA 3.984 3.984 3.908 0.076 RESID 95 (I): CA 63.963 63.963 62.143 1.820 RESID 95 (I): CB 38.200 38.200 38.175 0.025 RESID 95 (I): H 9.358 9.358 8.699 0.659 RESID 96 (S): N 117.523 117.523 115.849 1.674 RESID 96 (S): HA 4.004 4.004 4.121 -0.117 RESID 96 (S): CA 61.700 61.700 61.833 -0.133 RESID 96 (S): CB 61.400 61.400 62.824 -1.424 RESID 96 (S): H 8.202 8.202 8.084 0.118 RESID 97 (E): N 123.657 123.657 122.959 0.698 RESID 97 (E): HA 4.282 4.282 4.207 0.075 RESID 97 (E): CA 58.700 58.700 58.740 -0.040 RESID 97 (E): CB 29.800 29.800 29.334 0.466 RESID 97 (E): H 7.301 7.301 7.736 -0.435 RESID 98 (V): N 121.907 121.907 120.533 1.374 RESID 98 (V): HA 3.797 3.797 3.752 0.045 RESID 98 (V): CA 65.949 65.949 66.169 -0.220 RESID 98 (V): CB 32.186 32.186 31.723 0.463 RESID 98 (V): H 7.410 7.410 7.657 -0.247 RESID 99 (Y): N 119.526 119.526 120.596 -1.070 RESID 99 (Y): HA 4.016 4.016 4.083 -0.067 RESID 99 (Y): C 175.741 175.741 177.937 -2.196 RESID 99 (Y): CA 62.229 62.229 61.474 0.755 RESID 99 (Y): CB 38.967 38.967 38.418 0.549 RESID 99 (Y): H 9.071 9.071 8.198 0.873 RESID 100 (E): N 114.405 114.405 117.701 -3.296 RESID 100 (E): HA 3.850 3.850 3.684 0.166 RESID 100 (E): C 178.094 178.094 178.926 -0.832 RESID 100 (E): CA 58.920 58.920 59.063 -0.143 RESID 100 (E): CB 29.481 29.481 29.340 0.141 RESID 100 (E): H 7.342 7.342 8.178 -0.836 RESID 101 (S): N 109.656 109.656 113.293 -3.637 RESID 101 (S): HA 4.529 4.529 4.387 0.142 RESID 101 (S): C 176.681 176.681 175.901 0.780 RESID 101 (S): CA 60.313 60.313 60.558 -0.245 RESID 101 (S): CB 64.703 64.703 63.437 1.266 RESID 101 (S): H 7.410 7.410 7.824 -0.414 RESID 102 (E): N 117.283 117.283 119.905 -2.622 RESID 102 (E): HA 4.721 4.721 4.676 0.045 RESID 102 (E): CA 55.592 55.592 54.864 0.728 RESID 102 (E): CB 30.564 30.564 29.951 0.613 RESID 102 (E): H 8.500 8.500 7.747 0.753 RESID 103 (K): N 118.772 118.772 120.835 -2.063 RESID 103 (K): HA 4.179 4.179 4.176 0.003 RESID 103 (K): C 175.032 175.032 176.581 -1.549 RESID 103 (K): CA 57.154 57.154 57.277 -0.123 RESID 103 (K): CB 32.238 32.238 32.103 0.134 RESID 103 (K): H 7.777 7.777 7.792 -0.015 RESID 104 (D): N 124.024 124.024 125.789 -1.765 RESID 104 (D): HA 5.032 5.032 4.554 0.478 RESID 104 (D): C 177.548 177.548 178.263 -0.715 RESID 104 (D): CA 53.882 53.882 53.275 0.607 RESID 104 (D): CB 43.420 43.420 42.671 0.749 RESID 104 (D): H 9.030 9.030 8.795 0.235 RESID 105 (E): N 125.669 125.669 120.464 5.205 RESID 105 (E): HA 4.179 4.179 4.067 0.112 RESID 105 (E): CA 59.526 59.526 59.276 0.250 RESID 105 (E): CB 30.036 30.036 29.295 0.741 RESID 105 (E): H 8.894 8.894 8.887 0.007 RESID 106 (D): N 119.257 119.257 114.357 4.900 RESID 106 (D): HA 4.180 4.180 4.755 -0.575 RESID 106 (D): C 176.018 176.018 177.330 -1.312 RESID 106 (D): CA 54.750 54.750 53.352 1.398 RESID 106 (D): CB 40.250 40.250 40.814 -0.564 RESID 106 (D): H 9.838 9.838 8.145 1.693 RESID 107 (G): N 106.307 106.307 107.840 -1.533 RESID 107 (G): CA 45.125 45.125 44.747 0.378 RESID 107 (G): H 7.945 7.945 8.080 -0.135 RESID 108 (F): N 124.389 124.389 122.448 1.941 RESID 108 (F): HA 4.670 4.670 4.389 0.281 RESID 108 (F): C 179.501 179.501 175.920 3.581 RESID 108 (F): CA 60.288 60.288 60.540 -0.252 RESID 108 (F): CB 40.506 40.506 39.784 0.722 RESID 108 (F): H 9.739 9.739 8.518 1.221 RESID 109 (L): N 120.814 120.814 125.086 -4.272 RESID 109 (L): HA 5.038 5.038 4.938 0.100 RESID 109 (L): CA 53.479 53.479 54.302 -0.823 RESID 109 (L): CB 45.197 45.197 43.380 1.817 RESID 109 (L): H 7.968 7.968 8.782 -0.814 RESID 110 (Y): N 127.403 127.403 127.020 0.383 RESID 110 (Y): HA 4.907 4.907 4.621 0.286 RESID 110 (Y): CA 59.259 59.259 58.595 0.664 RESID 110 (Y): CB 39.469 39.469 39.237 0.232 RESID 110 (Y): H 9.349 9.349 8.197 1.152 RESID 111 (M): N 120.344 120.344 122.427 -2.083 RESID 111 (M): HA 5.543 5.543 5.475 0.068 RESID 111 (M): CA 54.341 54.341 54.329 0.012 RESID 111 (M): CB 36.894 36.894 37.056 -0.162 RESID 111 (M): H 9.575 9.575 8.516 1.059 RESID 112 (V): N 121.026 121.026 117.348 3.678 RESID 112 (V): HA 5.938 5.938 5.356 0.582 RESID 112 (V): C 176.696 176.696 173.634 3.062 RESID 112 (V): CA 59.068 59.068 59.498 -0.430 RESID 112 (V): CB 36.180 36.180 35.806 0.374 RESID 112 (V): H 8.730 8.730 9.196 -0.466 RESID 113 (Y): N 119.995 119.995 119.152 0.843 RESID 113 (Y): HA 6.143 6.143 5.724 0.419 RESID 113 (Y): C 173.533 173.533 173.661 -0.128 RESID 113 (Y): CA 54.165 54.165 54.861 -0.696 RESID 113 (Y): CB 43.667 43.667 41.960 1.707 RESID 113 (Y): H 8.172 8.172 8.834 -0.662 RESID 114 (A): N 120.454 120.454 122.628 -2.174 RESID 114 (A): HA 4.750 4.750 4.930 -0.180 RESID 114 (A): C 176.007 176.007 176.339 -0.332 RESID 114 (A): CA 51.356 51.356 51.361 -0.006 RESID 114 (A): CB 24.623 24.623 22.224 2.399 RESID 114 (A): H 8.499 8.499 8.888 -0.389 RESID 115 (S): N 115.279 115.279 114.097 1.182 RESID 115 (S): HA 4.505 4.505 4.789 -0.284 RESID 115 (S): C 172.860 172.860 174.821 -1.961 RESID 115 (S): CA 58.837 58.837 59.945 -1.108 RESID 115 (S): CB 63.798 63.798 63.752 0.046 RESID 115 (S): H 9.823 9.823 9.241 0.582 RESID 116 (Q): N 117.398 117.398 119.574 -2.176 RESID 116 (Q): HA 4.453 4.453 4.384 0.069 RESID 116 (Q): C 173.181 173.181 173.852 -0.671 RESID 116 (Q): CA 54.024 54.024 54.470 -0.446 RESID 116 (Q): CB 32.179 32.179 30.823 1.356 RESID 116 (Q): H 7.165 7.165 7.515 -0.350 RESID 117 (E): N 118.885 118.885 116.070 2.815 RESID 117 (E): HA 3.224 3.224 3.465 -0.241 RESID 117 (E): C 175.451 175.451 175.237 0.214 RESID 117 (E): CA 56.917 56.917 57.626 -0.709 RESID 117 (E): CB 30.206 30.206 29.387 0.819 RESID 117 (E): H 7.873 7.873 8.256 -0.383 RESID 118 (T): N 110.883 110.883 107.976 2.907 RESID 118 (T): HA 4.074 4.074 4.767 -0.693 RESID 118 (T): C 173.234 173.234 174.323 -1.089 RESID 118 (T): CA 60.300 60.300 59.238 1.062 RESID 118 (T): CB 70.118 70.118 71.681 -1.564 RESID 118 (T): H 6.988 6.988 7.126 -0.138 RESID 119 (F): N 122.773 122.773 117.891 4.882 RESID 119 (F): HA 4.397 4.397 3.872 0.525 RESID 119 (F): C 175.045 175.045 176.722 -1.677 RESID 119 (F): CA 56.810 56.810 57.814 -1.004 RESID 119 (F): CB 39.349 39.349 38.089 1.260 RESID 119 (F): H 8.122 8.122 7.551 0.571 N HA C CA CB H RESID 3 (S): -2.095 -0.151 0.886 1.567 -0.497 0.496 RESID 4 (E): 3.723 0.001 0.160 -1.066 0.234 -0.054 RESID 5 (K): 4.327 0.136 0.439 0.623 2.181 0.312 RESID 6 (T): 0.796 0.074 -0.999 -0.250 -0.093 0.134 RESID 7 (F): 1.257 -0.402 ----- 3.631 1.306 1.135 RESID 8 (K): -4.709 0.285 ----- 2.785 2.690 1.689 RESID 9 (Q): -2.983 0.106 -4.049 -1.095 1.120 -0.092 RESID 10 (R): 2.352 -0.287 ----- 1.321 -0.096 0.096 RESID 11 (R): -1.879 0.101 ----- -2.300 3.149 -0.626 RESID 12 (T): 0.446 -0.044 -0.518 1.024 0.697 0.970 RESID 13 (F): 3.223 -0.209 -1.773 0.655 0.692 0.338 RESID 14 (E): -0.907 -0.294 ----- 1.045 0.133 0.684 RESID 15 (Q): 0.655 -0.132 -3.526 0.448 0.987 -0.048 RESID 16 (R): 3.070 0.015 ----- 1.980 0.595 0.214 RESID 17 (V): -1.786 0.096 -3.803 -1.401 0.352 -0.281 RESID 18 (E): 0.621 0.230 -3.066 -0.980 0.338 -0.260 RESID 19 (D): 1.157 -0.044 -1.756 -0.320 0.994 -0.049 RESID 20 (V): -0.659 -0.301 -4.132 0.273 -0.304 -0.702 RESID 21 (R): 0.965 -0.156 ----- 0.011 -0.118 0.418 RESID 22 (L): -2.643 0.156 -1.360 -0.502 0.405 -0.413 RESID 23 (I): 3.332 0.459 -1.214 -2.764 0.771 -0.276 RESID 24 (R): 3.648 -0.013 ----- -0.204 -0.583 0.894 RESID 25 (E): -0.670 -0.074 ----- 0.257 0.321 -0.634 RESID 26 (Q): -0.292 -0.121 -0.791 0.197 1.054 -0.681 RESID 27 (H): -0.532 -0.160 ----- 0.866 1.425 -0.005 RESID 28 (P): ----- 0.209 ----- 0.205 0.448 ----- RESID 29 (T): -1.363 0.425 -1.376 -2.332 -0.040 -0.686 RESID 30 (K): -2.517 -0.150 0.298 -1.095 0.768 -0.286 RESID 31 (I): 2.002 -0.176 ----- -1.510 -0.959 0.462 RESID 32 (P): ----- 0.572 -0.734 -0.512 -0.383 ----- RESID 33 (V): 0.689 0.262 ----- -0.878 0.148 0.507 RESID 34 (I): 1.776 0.900 ----- -2.287 -1.152 -0.182 RESID 35 (I): -1.397 0.035 2.203 1.697 -2.217 0.604 RESID 36 (E): -3.065 -0.014 -1.117 0.139 1.068 0.113 RESID 37 (R): -3.752 -0.590 0.483 -0.464 1.203 0.112 RESID 38 (Y): 1.497 -0.065 ----- -0.781 -0.210 0.038 RESID 39 (K): 2.592 0.028 ----- 0.663 -0.018 -0.186 RESID 40 (G): 0.091 ----- -0.538 0.279 ----- -0.940 RESID 41 (E): 3.601 -0.196 0.142 0.188 0.722 0.042 RESID 42 (K): 1.374 0.510 0.416 -1.159 3.954 0.386 RESID 43 (Q): 2.239 0.397 0.595 0.728 1.508 0.756 RESID 44 (L): -0.310 0.064 ----- 0.071 2.126 1.097 RESID 45 (P): ----- 0.139 ----- -0.472 0.076 ----- RESID 46 (V): -1.766 -1.032 -1.426 2.298 -1.145 0.438 RESID 47 (L): 3.016 -0.262 ----- 0.594 -0.624 -0.622 RESID 48 (D): 1.230 -0.125 ----- 0.023 0.035 -0.015 RESID 49 (K): -0.558 0.147 2.960 -2.265 4.431 -0.973 RESID 50 (T): 2.694 0.444 ----- 0.300 2.276 0.654 RESID 51 (K): 0.346 0.360 ----- -0.711 -2.696 -0.155 RESID 52 (F): 4.250 0.594 ----- -0.552 2.219 1.025 RESID 53 (L): -1.212 -0.390 -1.184 -0.576 0.884 0.100 RESID 54 (V): 1.759 0.118 ----- -0.202 0.488 0.147 RESID 55 (P): ----- -0.374 -1.634 2.016 0.421 ----- RESID 56 (D): -2.564 -0.304 ----- -0.258 0.541 -0.344 RESID 57 (H): -2.348 0.344 -1.044 -1.518 0.985 -0.507 RESID 58 (V): 2.433 -0.084 1.838 -0.280 0.767 -0.590 RESID 59 (N): -0.666 -0.012 -1.974 -0.637 -0.394 0.190 RESID 60 (M): -3.633 0.280 ----- -0.370 -1.346 -0.387 RESID 61 (S): 0.447 0.048 2.221 -0.351 -0.390 0.395 RESID 62 (E): 1.514 -0.120 -2.017 -0.192 0.405 0.391 RESID 63 (L): -0.222 0.020 -0.517 -0.261 -0.299 0.168 RESID 64 (I): -0.192 -0.176 ----- 0.627 0.502 -0.289 RESID 65 (K): -1.159 -0.286 -5.110 0.665 -0.175 -0.396 RESID 66 (I): -0.515 -0.204 -1.267 1.179 0.686 0.210 RESID 67 (I): -0.308 -0.220 0.436 -0.695 -1.288 0.288 RESID 68 (R): -0.106 -0.396 -5.563 1.798 0.537 0.046 RESID 69 (R): 0.167 0.179 -6.121 0.077 -0.194 -0.485 RESID 70 (R): 6.153 -0.029 1.338 1.069 -0.255 0.309 RESID 71 (L): -1.622 -0.080 ----- 0.656 1.038 -0.220 RESID 72 (Q): -5.628 -0.348 0.950 0.413 -0.985 -0.864 RESID 73 (L): -6.884 -0.223 3.103 1.113 -0.971 -0.214 RESID 74 (N): -1.527 0.104 -2.265 -0.418 -0.479 0.118 RESID 75 (A): -0.055 -0.115 0.005 0.525 0.103 0.118 RESID 76 (N): -2.395 -0.010 -0.133 -0.728 -0.263 0.293 RESID 77 (Q): 1.309 -0.072 -0.515 0.454 1.011 -0.143 RESID 78 (A): 4.738 -0.125 0.227 0.587 1.112 0.249 RESID 79 (F): -4.586 -0.897 -1.220 2.201 -0.297 -0.445 RESID 80 (F): 2.491 0.083 0.187 0.592 -0.793 -0.140 RESID 81 (L): -2.751 0.285 ----- -1.550 2.660 -0.180 RESID 82 (L): -0.337 -0.197 -1.902 0.840 0.046 0.127 RESID 83 (V): 0.960 0.058 -0.638 -0.907 1.542 -0.307 RESID 84 (N): -0.887 -0.110 ----- 0.257 0.354 0.391 RESID 85 (G): -0.910 ----- 1.867 -0.065 ----- 0.034 RESID 86 (H): -2.470 -0.221 ----- -0.441 -2.254 -0.085 RESID 87 (S): -0.904 0.100 0.414 -0.563 0.155 0.911 RESID 88 (M): 0.428 0.063 2.298 -0.526 -0.467 0.092 RESID 89 (V): -0.334 0.327 -0.128 -2.318 1.447 0.547 RESID 90 (S): 5.304 0.190 -0.692 -0.543 -0.143 0.158 RESID 91 (V): -3.861 0.168 ----- 0.182 -0.271 0.477 RESID 92 (S): -4.978 0.118 ----- -0.751 0.547 -0.278 RESID 93 (T): -0.180 0.112 ----- -0.608 1.825 -0.335 RESID 94 (P): ----- -0.332 ----- 0.357 0.248 ----- RESID 95 (I): 2.041 0.076 ----- 1.820 0.025 0.659 RESID 96 (S): 1.674 -0.117 ----- -0.133 -1.424 0.118 RESID 97 (E): 0.698 0.075 ----- -0.040 0.466 -0.435 RESID 98 (V): 1.374 0.045 ----- -0.220 0.463 -0.247 RESID 99 (Y): -1.070 -0.067 -2.196 0.755 0.549 0.873 RESID 100 (E): -3.296 0.166 -0.832 -0.143 0.141 -0.836 RESID 101 (S): -3.637 0.142 0.780 -0.245 1.266 -0.414 RESID 102 (E): -2.622 0.045 ----- 0.728 0.613 0.753 RESID 103 (K): -2.063 0.003 -1.549 -0.123 0.134 -0.015 RESID 104 (D): -1.765 0.478 -0.715 0.607 0.749 0.235 RESID 105 (E): 5.205 0.112 ----- 0.250 0.741 0.007 RESID 106 (D): 4.900 -0.575 -1.312 1.398 -0.564 1.693 RESID 107 (G): -1.533 ----- ----- 0.378 ----- -0.135 RESID 108 (F): 1.941 0.281 3.581 -0.252 0.722 1.221 RESID 109 (L): -4.272 0.100 ----- -0.823 1.817 -0.814 RESID 110 (Y): 0.383 0.286 ----- 0.664 0.232 1.152 RESID 111 (M): -2.083 0.068 ----- 0.012 -0.162 1.059 RESID 112 (V): 3.678 0.582 3.062 -0.430 0.374 -0.466 RESID 113 (Y): 0.843 0.419 -0.128 -0.696 1.707 -0.662 RESID 114 (A): -2.174 -0.180 -0.332 -0.006 2.399 -0.389 RESID 115 (S): 1.182 -0.284 -1.961 -1.108 0.046 0.582 RESID 116 (Q): -2.176 0.069 -0.671 -0.446 1.356 -0.350 RESID 117 (E): 2.815 -0.241 0.214 -0.709 0.819 -0.383 RESID 118 (T): 2.907 -0.693 -1.089 1.062 -1.564 -0.138 RESID 119 (F): 4.882 0.525 -1.677 -1.004 1.260 0.571 DATA CS_STAT_INFO N RMS: 2.584 ppm Count: 112 Average Difference: -0.048 +/- 2.595 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 121 Average Difference: -0.007 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 2.013 ppm Count: 73 Average Difference: 0.637 +/- 1.923 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 118 Average Difference: -0.001 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.204 ppm Count: 115 Average Difference: -0.428 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 112 Average Difference: -0.077 +/- 0.547 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 4.638 -0.214 RESID 2 (P): C 176.917 176.917 176.043 0.874 RESID 2 (P): CA 63.418 63.418 63.744 -0.326 RESID 2 (P): CB 32.160 32.160 30.711 1.449 RESID 3 (S): N 116.273 116.273 120.754 -4.481 RESID 3 (S): HA 4.389 4.389 4.584 -0.195 RESID 3 (S): C 174.762 174.762 174.193 0.569 RESID 3 (S): CA 58.472 58.472 57.500 0.972 RESID 3 (S): CB 63.913 63.913 64.539 -0.626 RESID 3 (S): H 8.366 8.366 7.759 0.607 RESID 4 (E): N 123.959 123.959 119.121 4.838 RESID 4 (E): HA 4.289 4.289 4.269 0.020 RESID 4 (E): C 176.545 176.545 176.618 -0.073 RESID 4 (E): CA 56.785 56.785 57.564 -0.779 RESID 4 (E): CB 30.200 30.200 29.639 0.561 RESID 4 (E): H 8.513 8.513 8.589 -0.076 RESID 5 (K): N 122.165 122.165 119.177 2.988 RESID 5 (K): HA 4.508 4.508 4.649 -0.141 RESID 5 (K): C 177.178 177.178 176.004 1.174 RESID 5 (K): CA 56.000 56.000 54.594 1.406 RESID 5 (K): CB 34.758 34.758 34.267 0.491 RESID 5 (K): H 8.198 8.198 7.555 0.643 RESID 6 (T): N 115.586 115.586 112.363 3.223 RESID 6 (T): HA 4.426 4.426 4.471 -0.045 RESID 6 (T): C 175.570 175.570 175.963 -0.393 RESID 6 (T): CA 61.120 61.120 61.499 -0.379 RESID 6 (T): CB 69.871 69.871 69.983 -0.111 RESID 6 (T): H 8.423 8.423 8.063 0.360 RESID 7 (F): N 126.100 126.100 124.430 1.670 RESID 7 (F): HA 3.935 3.935 4.180 -0.245 RESID 7 (F): CA 63.687 63.687 60.551 3.136 RESID 7 (F): CB 39.656 39.656 39.440 0.216 RESID 7 (F): H 10.276 10.276 9.031 1.245 RESID 8 (K): N 115.026 115.026 120.780 -5.754 RESID 8 (K): HA 3.800 3.800 3.922 -0.122 RESID 8 (K): CA 59.944 59.944 57.903 2.041 RESID 8 (K): CB 33.852 33.852 31.764 2.088 RESID 8 (K): H 8.707 8.707 7.839 0.868 RESID 9 (Q): N 113.774 113.774 117.633 -3.859 RESID 9 (Q): HA 4.178 4.178 4.053 0.125 RESID 9 (Q): C 173.193 173.193 177.325 -4.132 RESID 9 (Q): CA 56.741 56.741 58.119 -1.378 RESID 9 (Q): CB 30.065 30.065 29.203 0.862 RESID 9 (Q): H 7.343 7.343 7.694 -0.351 RESID 10 (R): N 119.156 119.156 116.963 2.193 RESID 10 (R): HA 4.248 4.248 4.434 -0.186 RESID 10 (R): CA 57.555 57.555 56.370 1.185 RESID 10 (R): CB 31.771 31.771 31.183 0.588 RESID 10 (R): H 7.912 7.912 7.618 0.294 RESID 11 (R): N 120.777 120.777 119.879 0.898 RESID 11 (R): HA 4.685 4.685 4.405 0.280 RESID 11 (R): CA 53.161 53.161 55.055 -1.894 RESID 11 (R): CB 32.773 32.773 30.971 1.802 RESID 11 (R): H 7.341 7.341 7.772 -0.431 RESID 12 (T): N 116.696 116.696 111.249 5.447 RESID 12 (T): HA 4.358 4.358 4.394 -0.036 RESID 12 (T): C 175.056 175.056 175.410 -0.354 RESID 12 (T): CA 61.795 61.795 59.742 2.053 RESID 12 (T): CB 71.050 71.050 71.725 -0.675 RESID 12 (T): H 8.855 8.855 7.641 1.214 RESID 13 (F): N 123.894 123.894 121.841 2.053 RESID 13 (F): HA 4.043 4.043 4.115 -0.072 RESID 13 (F): C 176.234 176.234 177.831 -1.597 RESID 13 (F): CA 62.947 62.947 62.426 0.521 RESID 13 (F): CB 39.571 39.571 38.502 1.069 RESID 13 (F): H 9.221 9.221 8.811 0.410 RESID 14 (E): N 116.516 116.516 117.230 -0.714 RESID 14 (E): HA 3.812 3.812 4.065 -0.253 RESID 14 (E): CA 60.699 60.699 59.849 0.850 RESID 14 (E): CB 28.943 28.943 29.085 -0.142 RESID 14 (E): H 9.002 9.002 8.907 0.095 RESID 15 (Q): N 119.291 119.291 118.550 0.741 RESID 15 (Q): HA 4.024 4.024 4.096 -0.072 RESID 15 (Q): C 175.263 175.263 178.620 -3.357 RESID 15 (Q): CA 58.800 58.800 58.841 -0.041 RESID 15 (Q): CB 29.300 29.300 28.755 0.545 RESID 15 (Q): H 7.706 7.706 7.864 -0.158 RESID 16 (R): N 122.883 122.883 120.148 2.735 RESID 16 (R): HA 4.235 4.235 4.103 0.132 RESID 16 (R): CA 61.660 61.660 59.790 1.870 RESID 16 (R): CB 30.877 30.877 30.232 0.645 RESID 16 (R): H 8.567 8.567 8.378 0.189 RESID 17 (V): N 118.523 118.523 120.502 -1.979 RESID 17 (V): HA 3.865 3.865 3.893 -0.028 RESID 17 (V): C 174.213 174.213 178.327 -4.114 RESID 17 (V): CA 65.550 65.550 66.579 -1.029 RESID 17 (V): CB 32.171 32.171 31.508 0.663 RESID 17 (V): H 8.430 8.430 8.800 -0.370 RESID 18 (E): N 120.170 120.170 120.154 0.016 RESID 18 (E): HA 4.212 4.212 3.965 0.247 RESID 18 (E): C 175.758 175.758 178.627 -2.869 RESID 18 (E): CA 58.488 58.488 59.936 -1.448 RESID 18 (E): CB 29.360 29.360 29.337 0.023 RESID 18 (E): H 7.423 7.423 7.770 -0.347 RESID 19 (D): N 121.273 121.273 120.078 1.195 RESID 19 (D): HA 4.384 4.384 4.418 -0.034 RESID 19 (D): C 177.016 177.016 178.648 -1.632 RESID 19 (D): CA 56.900 56.900 57.333 -0.433 RESID 19 (D): CB 41.884 41.884 40.742 1.142 RESID 19 (D): H 7.955 7.955 8.147 -0.192 RESID 20 (V): N 119.523 119.523 120.302 -0.779 RESID 20 (V): HA 3.232 3.232 3.706 -0.474 RESID 20 (V): C 173.876 173.876 177.709 -3.833 RESID 20 (V): CA 66.128 66.128 67.174 -1.046 RESID 20 (V): CB 31.099 31.099 31.752 -0.653 RESID 20 (V): H 7.818 7.818 8.362 -0.544 RESID 21 (R): N 120.310 120.310 120.290 0.020 RESID 21 (R): HA 3.803 3.803 4.022 -0.219 RESID 21 (R): CA 59.934 59.934 59.730 0.204 RESID 21 (R): CB 30.076 30.076 30.136 -0.060 RESID 21 (R): H 8.037 8.037 7.944 0.093 RESID 22 (L): N 118.660 118.660 119.522 -0.862 RESID 22 (L): HA 4.094 4.094 3.967 0.127 RESID 22 (L): C 177.626 177.626 179.070 -1.444 RESID 22 (L): CA 57.738 57.738 58.977 -1.239 RESID 22 (L): CB 42.222 42.222 41.784 0.438 RESID 22 (L): H 8.050 8.050 8.300 -0.250 RESID 23 (I): N 122.825 122.825 119.394 3.431 RESID 23 (I): HA 4.122 4.122 3.705 0.417 RESID 23 (I): C 176.226 176.226 177.189 -0.963 RESID 23 (I): CA 61.243 61.243 64.017 -2.774 RESID 23 (I): CB 38.268 38.268 37.975 0.293 RESID 23 (I): H 8.390 8.390 7.738 0.652 RESID 24 (R): N 122.365 122.365 120.105 2.260 RESID 24 (R): HA 4.017 4.017 4.091 -0.074 RESID 24 (R): CA 57.684 57.684 58.087 -0.403 RESID 24 (R): CB 28.817 28.817 29.736 -0.919 RESID 24 (R): H 8.540 8.540 8.419 0.121 RESID 25 (E): N 118.383 118.383 118.288 0.095 RESID 25 (E): HA 4.044 4.044 4.180 -0.136 RESID 25 (E): CA 58.680 58.680 58.408 0.272 RESID 25 (E): CB 29.850 29.850 29.904 -0.054 RESID 25 (E): H 7.287 7.287 7.781 -0.494 RESID 26 (Q): N 117.165 117.165 117.821 -0.656 RESID 26 (Q): HA 3.948 3.948 4.068 -0.120 RESID 26 (Q): C 176.221 176.221 176.892 -0.671 RESID 26 (Q): CA 57.638 57.638 57.419 0.219 RESID 26 (Q): CB 30.320 30.320 29.511 0.809 RESID 26 (Q): H 7.423 7.423 7.946 -0.523 RESID 27 (H): N 117.140 117.140 117.711 -0.571 RESID 27 (H): HA 4.866 4.866 5.124 -0.258 RESID 27 (H): CA 53.305 53.305 52.636 0.669 RESID 27 (H): CB 30.917 30.917 30.512 0.405 RESID 27 (H): H 8.254 8.254 8.046 0.208 RESID 28 (P): HA 4.609 4.609 4.418 0.191 RESID 28 (P): CA 64.881 64.881 64.532 0.349 RESID 28 (P): CB 32.554 32.554 31.987 0.567 RESID 29 (T): N 107.339 107.339 106.846 0.493 RESID 29 (T): HA 4.644 4.644 4.338 0.306 RESID 29 (T): C 172.933 172.933 174.243 -1.310 RESID 29 (T): CA 60.600 60.600 63.177 -2.577 RESID 29 (T): CB 68.520 68.520 69.001 -0.481 RESID 29 (T): H 7.764 7.764 8.289 -0.525 RESID 30 (K): N 118.273 118.273 120.383 -2.110 RESID 30 (K): HA 4.926 4.926 5.191 -0.265 RESID 30 (K): C 175.010 175.010 174.995 0.015 RESID 30 (K): CA 53.740 53.740 54.772 -1.032 RESID 30 (K): CB 36.445 36.445 36.273 0.172 RESID 30 (K): H 7.478 7.478 7.747 -0.269 RESID 31 (I): N 123.498 123.498 121.797 1.701 RESID 31 (I): HA 4.139 4.139 4.387 -0.248 RESID 31 (I): CA 54.669 54.669 56.066 -1.397 RESID 31 (I): CB 38.427 38.427 38.915 -0.488 RESID 31 (I): H 9.235 9.235 8.812 0.423 RESID 32 (P): HA 5.212 5.212 4.716 0.496 RESID 32 (P): C 174.832 174.832 175.906 -1.074 RESID 32 (P): CA 61.678 61.678 62.661 -0.983 RESID 32 (P): CB 30.993 30.993 31.700 -0.707 RESID 33 (V): N 124.964 124.964 124.163 0.801 RESID 33 (V): HA 5.234 5.234 5.247 -0.013 RESID 33 (V): CA 59.611 59.611 60.578 -0.967 RESID 33 (V): CB 35.711 35.711 35.919 -0.208 RESID 33 (V): H 9.289 9.289 9.010 0.279 RESID 34 (I): N 127.908 127.908 125.701 2.207 RESID 34 (I): HA 4.742 4.742 4.668 0.074 RESID 34 (I): CA 56.330 56.330 59.995 -3.665 RESID 34 (I): CB 36.629 36.629 41.067 -4.438 RESID 34 (I): H 8.594 8.594 8.989 -0.395 RESID 35 (I): N 125.405 125.405 126.343 -0.938 RESID 35 (I): HA 4.879 4.879 5.191 -0.312 RESID 35 (I): C 176.126 176.126 173.659 2.467 RESID 35 (I): CA 60.923 60.923 59.214 1.709 RESID 35 (I): CB 38.968 38.968 41.655 -2.687 RESID 35 (I): H 8.545 8.545 8.559 -0.014 RESID 36 (E): N 124.153 124.153 127.883 -3.730 RESID 36 (E): HA 4.789 4.789 4.758 0.031 RESID 36 (E): C 173.645 173.645 174.200 -0.555 RESID 36 (E): CA 54.282 54.282 54.255 0.027 RESID 36 (E): CB 35.401 35.401 33.862 1.539 RESID 36 (E): H 8.363 8.363 8.440 -0.077 RESID 37 (R): N 123.957 123.957 127.228 -3.271 RESID 37 (R): HA 2.804 2.804 3.089 -0.285 RESID 37 (R): C 176.456 176.456 175.689 0.767 RESID 37 (R): CA 56.120 56.120 56.565 -0.445 RESID 37 (R): CB 31.500 31.500 30.287 1.213 RESID 37 (R): H 8.853 8.853 8.551 0.302 RESID 38 (Y): N 129.636 129.636 128.151 1.485 RESID 38 (Y): HA 4.311 4.311 4.283 0.028 RESID 38 (Y): CA 57.907 57.907 58.640 -0.733 RESID 38 (Y): CB 39.567 39.567 39.015 0.552 RESID 38 (Y): H 8.663 8.663 8.530 0.133 RESID 39 (K): N 130.772 130.772 128.461 2.311 RESID 39 (K): HA 3.848 3.848 3.754 0.094 RESID 39 (K): CA 58.986 58.986 58.521 0.465 RESID 39 (K): CB 31.777 31.777 32.128 -0.351 RESID 39 (K): H 8.389 8.389 8.542 -0.153 RESID 40 (G): N 106.013 106.013 103.038 2.975 RESID 40 (G): C 173.407 173.407 174.449 -1.042 RESID 40 (G): CA 44.796 44.796 44.586 0.210 RESID 40 (G): H 5.643 5.643 6.442 -0.799 RESID 41 (E): N 123.519 123.519 119.789 3.730 RESID 41 (E): HA 4.265 4.265 4.486 -0.221 RESID 41 (E): C 176.231 176.231 175.897 0.334 RESID 41 (E): CA 56.365 56.365 55.649 0.716 RESID 41 (E): CB 31.077 31.077 30.230 0.847 RESID 41 (E): H 7.464 7.464 6.804 0.660 RESID 42 (K): N 124.405 124.405 126.980 -2.575 RESID 42 (K): HA 4.669 4.669 4.219 0.450 RESID 42 (K): C 177.170 177.170 176.581 0.589 RESID 42 (K): CA 55.750 55.750 56.705 -0.955 RESID 42 (K): CB 34.929 34.929 30.733 4.196 RESID 42 (K): H 8.895 8.895 8.487 0.408 RESID 43 (Q): N 119.903 119.903 119.053 0.850 RESID 43 (Q): HA 4.541 4.541 4.118 0.423 RESID 43 (Q): C 177.260 177.260 176.630 0.630 RESID 43 (Q): CA 57.566 57.566 57.575 -0.009 RESID 43 (Q): CB 30.620 30.620 29.108 1.512 RESID 43 (Q): H 8.459 8.459 7.681 0.778 RESID 44 (L): N 121.272 121.272 121.183 0.089 RESID 44 (L): HA 4.726 4.726 4.551 0.175 RESID 44 (L): CA 53.165 53.165 53.378 -0.213 RESID 44 (L): CB 43.444 43.444 41.479 1.965 RESID 44 (L): H 9.002 9.002 8.343 0.659 RESID 45 (P): HA 4.722 4.722 4.488 0.234 RESID 45 (P): CA 62.169 62.169 62.861 -0.692 RESID 45 (P): CB 32.722 32.722 32.206 0.516 RESID 46 (V): N 118.403 118.403 121.659 -3.256 RESID 46 (V): HA 4.009 4.009 4.370 -0.361 RESID 46 (V): C 173.416 173.416 176.152 -2.736 RESID 46 (V): CA 62.413 62.413 61.782 0.631 RESID 46 (V): CB 33.087 33.087 33.007 0.080 RESID 46 (V): H 8.349 8.349 8.276 0.073 RESID 47 (L): N 128.653 128.653 126.293 2.360 RESID 47 (L): HA 4.452 4.452 4.738 -0.286 RESID 47 (L): CA 54.758 54.758 54.183 0.575 RESID 47 (L): CB 44.076 44.076 44.874 -0.798 RESID 47 (L): H 8.064 8.064 8.109 -0.045 RESID 48 (D): N 121.042 121.042 120.449 0.593 RESID 48 (D): HA 4.347 4.347 4.558 -0.211 RESID 48 (D): CA 55.600 55.600 54.757 0.843 RESID 48 (D): CB 40.407 40.407 40.863 -0.456 RESID 48 (D): H 8.649 8.649 8.618 0.031 RESID 49 (K): N 118.877 118.877 120.616 -1.739 RESID 49 (K): HA 4.541 4.541 4.192 0.349 RESID 49 (K): C 179.744 179.744 176.312 3.432 RESID 49 (K): CA 54.099 54.099 56.589 -2.490 RESID 49 (K): CB 35.378 35.378 32.427 2.951 RESID 49 (K): H 7.287 7.287 7.858 -0.571 RESID 50 (T): N 114.691 114.691 116.896 -2.205 RESID 50 (T): HA 4.628 4.628 4.754 -0.126 RESID 50 (T): CA 63.920 63.920 61.747 2.173 RESID 50 (T): CB 71.365 71.365 70.157 1.208 RESID 50 (T): H 8.064 8.064 8.116 -0.052 RESID 51 (K): N 120.273 120.273 120.569 -0.296 RESID 51 (K): HA 4.570 4.570 4.674 -0.104 RESID 51 (K): CA 54.997 54.997 55.116 -0.119 RESID 51 (K): CB 32.700 32.700 36.511 -3.811 RESID 51 (K): H 7.192 7.192 7.057 0.135 RESID 52 (F): N 121.816 121.816 118.300 3.516 RESID 52 (F): HA 5.503 5.503 4.758 0.745 RESID 52 (F): CA 56.104 56.104 56.452 -0.348 RESID 52 (F): CB 43.188 43.188 42.992 0.196 RESID 52 (F): H 9.466 9.466 8.743 0.723 RESID 53 (L): N 120.846 120.846 124.762 -3.916 RESID 53 (L): HA 5.135 5.135 5.153 -0.018 RESID 53 (L): C 175.042 175.042 176.157 -1.115 RESID 53 (L): CA 52.916 52.916 53.859 -0.943 RESID 53 (L): CB 45.242 45.242 42.553 2.689 RESID 53 (L): H 8.608 8.608 8.720 -0.112 RESID 54 (V): N 123.773 123.773 125.773 -2.000 RESID 54 (V): HA 4.755 4.755 4.428 0.327 RESID 54 (V): CA 58.622 58.622 59.852 -1.230 RESID 54 (V): CB 35.150 35.150 32.398 2.752 RESID 54 (V): H 8.801 8.801 8.464 0.337 RESID 55 (P): HA 4.435 4.435 4.680 -0.245 RESID 55 (P): C 176.427 176.427 178.027 -1.600 RESID 55 (P): CA 64.298 64.298 62.875 1.423 RESID 55 (P): CB 32.822 32.822 32.228 0.594 RESID 56 (D): N 121.214 121.214 124.341 -3.127 RESID 56 (D): HA 3.880 3.880 4.312 -0.432 RESID 56 (D): CA 56.742 56.742 57.303 -0.561 RESID 56 (D): CB 40.481 40.481 40.248 0.233 RESID 56 (D): H 8.336 8.336 9.016 -0.680 RESID 57 (H): N 114.277 114.277 116.788 -2.511 RESID 57 (H): HA 4.772 4.772 4.475 0.297 RESID 57 (H): C 174.806 174.806 175.968 -1.162 RESID 57 (H): CA 55.688 55.688 57.704 -2.016 RESID 57 (H): CB 30.450 30.450 29.751 0.699 RESID 57 (H): H 7.464 7.464 8.369 -0.905 RESID 58 (V): N 123.531 123.531 120.338 3.193 RESID 58 (V): HA 3.909 3.909 3.992 -0.083 RESID 58 (V): C 177.148 177.148 175.302 1.846 RESID 58 (V): CA 62.900 62.900 63.050 -0.150 RESID 58 (V): CB 32.320 32.320 31.825 0.495 RESID 58 (V): H 7.261 7.261 7.898 -0.637 RESID 59 (N): N 124.147 124.147 122.446 1.701 RESID 59 (N): HA 5.174 5.174 5.187 -0.013 RESID 59 (N): C 175.176 175.176 176.470 -1.294 RESID 59 (N): CA 51.374 51.374 51.508 -0.134 RESID 59 (N): CB 40.038 40.038 40.882 -0.844 RESID 59 (N): H 8.819 8.819 8.187 0.632 RESID 60 (M): N 117.583 117.583 118.960 -1.377 RESID 60 (M): HA 4.425 4.425 4.156 0.269 RESID 60 (M): CA 57.271 57.271 57.454 -0.183 RESID 60 (M): CB 30.063 30.063 31.184 -1.121 RESID 60 (M): H 8.023 8.023 8.169 -0.146 RESID 61 (S): N 115.027 115.027 115.823 -0.796 RESID 61 (S): HA 4.138 4.138 4.063 0.075 RESID 61 (S): C 178.809 178.809 176.585 2.224 RESID 61 (S): CA 61.553 61.553 61.724 -0.171 RESID 61 (S): CB 62.581 62.581 63.017 -0.436 RESID 61 (S): H 8.350 8.350 8.278 0.072 RESID 62 (E): N 123.657 123.657 122.097 1.560 RESID 62 (E): HA 3.979 3.979 4.044 -0.065 RESID 62 (E): C 176.456 176.456 178.588 -2.132 RESID 62 (E): CA 58.726 58.726 58.939 -0.213 RESID 62 (E): CB 29.700 29.700 29.415 0.285 RESID 62 (E): H 7.994 7.994 8.482 -0.488 RESID 63 (L): N 121.225 121.225 121.066 0.159 RESID 63 (L): HA 3.949 3.949 3.913 0.036 RESID 63 (L): C 178.113 178.113 178.660 -0.547 RESID 63 (L): CA 57.860 57.860 58.206 -0.346 RESID 63 (L): CB 41.526 41.526 41.897 -0.371 RESID 63 (L): H 8.223 8.223 8.108 0.115 RESID 64 (I): N 119.273 119.273 118.885 0.388 RESID 64 (I): HA 3.375 3.375 3.629 -0.254 RESID 64 (I): CA 66.723 66.723 65.854 0.869 RESID 64 (I): CB 38.161 38.161 37.681 0.480 RESID 64 (I): H 8.301 8.301 8.580 -0.279 RESID 65 (K): N 119.143 119.143 119.710 -0.567 RESID 65 (K): HA 3.703 3.703 3.956 -0.253 RESID 65 (K): C 173.869 173.869 178.643 -4.774 RESID 65 (K): CA 60.451 60.451 59.611 0.840 RESID 65 (K): CB 32.300 32.300 31.952 0.348 RESID 65 (K): H 7.300 7.300 7.985 -0.685 RESID 66 (I): N 120.527 120.527 122.142 -1.615 RESID 66 (I): HA 3.541 3.541 3.771 -0.230 RESID 66 (I): C 176.459 176.459 177.580 -1.121 RESID 66 (I): CA 65.290 65.290 63.852 1.438 RESID 66 (I): CB 38.254 38.254 37.678 0.576 RESID 66 (I): H 8.048 8.048 7.534 0.514 RESID 67 (I): N 121.527 121.527 121.578 -0.051 RESID 67 (I): HA 3.336 3.336 3.589 -0.253 RESID 67 (I): C 178.102 178.102 177.527 0.575 RESID 67 (I): CA 63.952 63.952 64.631 -0.679 RESID 67 (I): CB 35.891 35.891 37.243 -1.352 RESID 67 (I): H 8.308 8.308 8.330 -0.022 RESID 68 (R): N 119.384 119.384 119.832 -0.448 RESID 68 (R): HA 2.970 2.970 3.133 -0.163 RESID 68 (R): C 172.723 172.723 178.010 -5.287 RESID 68 (R): CA 60.704 60.704 59.765 0.939 RESID 68 (R): CB 30.320 30.320 29.949 0.371 RESID 68 (R): H 8.336 8.336 8.302 0.034 RESID 69 (R): N 117.648 117.648 118.958 -1.310 RESID 69 (R): HA 4.138 4.138 4.023 0.115 RESID 69 (R): C 172.480 172.480 179.494 -7.014 RESID 69 (R): CA 58.645 58.645 58.124 0.521 RESID 69 (R): CB 29.779 29.779 29.459 0.320 RESID 69 (R): H 7.432 7.432 7.817 -0.385 RESID 70 (R): N 124.006 124.006 118.896 5.110 RESID 70 (R): HA 4.074 4.074 4.051 0.023 RESID 70 (R): C 178.799 178.799 177.941 0.858 RESID 70 (R): CA 58.385 58.385 57.855 0.530 RESID 70 (R): CB 30.043 30.043 29.685 0.358 RESID 70 (R): H 8.212 8.212 8.253 -0.041 RESID 71 (L): N 117.764 117.764 116.546 1.218 RESID 71 (L): HA 4.085 4.085 4.119 -0.034 RESID 71 (L): CA 55.063 55.063 54.860 0.203 RESID 71 (L): CB 43.100 43.100 41.740 1.360 RESID 71 (L): H 7.750 7.750 7.978 -0.228 RESID 72 (Q): N 115.522 115.522 112.909 2.613 RESID 72 (Q): HA 3.839 3.839 3.958 -0.119 RESID 72 (Q): C 175.744 175.744 175.479 0.265 RESID 72 (Q): CA 56.409 56.409 56.547 -0.138 RESID 72 (Q): CB 25.959 25.959 25.470 0.489 RESID 72 (Q): H 7.751 7.751 7.698 0.053 RESID 73 (L): N 115.900 115.900 120.434 -4.534 RESID 73 (L): HA 4.254 4.254 4.362 -0.108 RESID 73 (L): C 178.568 178.568 175.947 2.621 RESID 73 (L): CA 54.468 54.468 53.656 0.812 RESID 73 (L): CB 42.050 42.050 39.830 2.220 RESID 73 (L): H 7.573 7.573 8.012 -0.439 RESID 74 (N): N 122.154 122.154 123.364 -1.210 RESID 74 (N): HA 4.684 4.684 4.486 0.198 RESID 74 (N): C 174.122 174.122 176.735 -2.613 RESID 74 (N): CA 52.724 52.724 53.721 -0.997 RESID 74 (N): CB 39.579 39.579 39.086 0.493 RESID 74 (N): H 8.949 8.949 7.836 1.113 RESID 75 (A): N 124.274 124.274 122.820 1.454 RESID 75 (A): HA 3.972 3.972 4.020 -0.048 RESID 75 (A): C 178.113 178.113 178.721 -0.608 RESID 75 (A): CA 54.900 54.900 54.948 -0.048 RESID 75 (A): CB 18.708 18.708 18.678 0.030 RESID 75 (A): H 8.690 8.690 8.579 0.111 RESID 76 (N): N 112.911 112.911 114.666 -1.755 RESID 76 (N): HA 4.589 4.589 4.607 -0.018 RESID 76 (N): C 175.515 175.515 175.484 0.031 RESID 76 (N): CA 53.276 53.276 54.099 -0.822 RESID 76 (N): CB 38.343 38.343 38.623 -0.280 RESID 76 (N): H 8.340 8.340 8.102 0.238 RESID 77 (Q): N 121.144 121.144 120.387 0.757 RESID 77 (Q): HA 4.287 4.287 4.397 -0.110 RESID 77 (Q): C 175.053 175.053 174.967 0.086 RESID 77 (Q): CA 55.856 55.856 54.894 0.962 RESID 77 (Q): CB 30.320 30.320 29.632 0.688 RESID 77 (Q): H 7.546 7.546 7.671 -0.125 RESID 78 (A): N 131.146 131.146 130.138 1.008 RESID 78 (A): HA 4.179 4.179 4.210 -0.031 RESID 78 (A): C 176.453 176.453 176.272 0.181 RESID 78 (A): CA 52.852 52.852 52.967 -0.114 RESID 78 (A): CB 20.074 20.074 19.372 0.702 RESID 78 (A): H 8.730 8.730 8.602 0.128 RESID 79 (F): N 119.860 119.860 123.475 -3.615 RESID 79 (F): HA 4.453 4.453 4.873 -0.420 RESID 79 (F): C 171.834 171.834 172.508 -0.674 RESID 79 (F): CA 59.115 59.115 57.476 1.639 RESID 79 (F): CB 42.246 42.246 42.126 0.120 RESID 79 (F): H 7.601 7.601 7.758 -0.157 RESID 80 (F): N 126.800 126.800 123.416 3.384 RESID 80 (F): HA 4.396 4.396 4.391 0.005 RESID 80 (F): C 173.169 173.169 172.998 0.171 RESID 80 (F): CA 56.859 56.859 56.318 0.541 RESID 80 (F): CB 41.946 41.946 43.198 -1.252 RESID 80 (F): H 8.504 8.504 8.578 -0.074 RESID 81 (L): N 122.590 122.590 125.201 -2.611 RESID 81 (L): HA 4.902 4.902 4.750 0.152 RESID 81 (L): CA 53.108 53.108 54.259 -1.151 RESID 81 (L): CB 45.781 45.781 42.910 2.871 RESID 81 (L): H 8.159 8.159 8.502 -0.343 RESID 82 (L): N 126.414 126.414 128.215 -1.801 RESID 82 (L): HA 4.807 4.807 4.726 0.081 RESID 82 (L): C 174.204 174.204 176.301 -2.097 RESID 82 (L): CA 54.200 54.200 53.402 0.798 RESID 82 (L): CB 43.650 43.650 41.570 2.080 RESID 82 (L): H 9.347 9.347 9.244 0.103 RESID 83 (V): N 123.910 123.910 125.251 -1.341 RESID 83 (V): HA 4.466 4.466 3.942 0.524 RESID 83 (V): C 175.891 175.891 176.693 -0.802 RESID 83 (V): CA 61.339 61.339 63.380 -2.041 RESID 83 (V): CB 34.013 34.013 31.907 2.106 RESID 83 (V): H 8.676 8.676 8.223 0.453 RESID 84 (N): N 127.149 127.149 126.923 0.226 RESID 84 (N): HA 4.384 4.384 4.433 -0.049 RESID 84 (N): CA 54.494 54.494 54.134 0.360 RESID 84 (N): CB 37.933 37.933 37.562 0.371 RESID 84 (N): H 9.630 9.630 9.191 0.439 RESID 85 (G): N 101.905 101.905 101.636 0.269 RESID 85 (G): C 175.112 175.112 172.608 2.504 RESID 85 (G): CA 45.624 45.624 45.494 0.130 RESID 85 (G): H 8.670 8.670 7.879 0.791 RESID 86 (H): N 117.905 117.905 117.781 0.124 RESID 86 (H): HA 5.039 5.039 4.985 0.054 RESID 86 (H): CA 53.890 53.890 53.669 0.221 RESID 86 (H): CB 30.888 30.888 32.792 -1.905 RESID 86 (H): H 7.927 7.927 7.678 0.249 RESID 87 (S): N 118.646 118.646 117.745 0.901 RESID 87 (S): HA 4.397 4.397 4.564 -0.167 RESID 87 (S): C 175.275 175.275 174.885 0.390 RESID 87 (S): CA 58.414 58.414 59.005 -0.591 RESID 87 (S): CB 63.772 63.772 63.496 0.276 RESID 87 (S): H 8.927 8.927 8.411 0.516 RESID 88 (M): N 126.013 126.013 126.787 -0.774 RESID 88 (M): HA 4.851 4.851 4.828 0.023 RESID 88 (M): C 178.796 178.796 177.500 1.296 RESID 88 (M): CA 54.727 54.727 53.675 1.052 RESID 88 (M): CB 33.309 33.309 32.429 0.880 RESID 88 (M): H 9.088 9.088 8.667 0.421 RESID 89 (V): N 121.153 121.153 120.160 0.993 RESID 89 (V): HA 4.057 4.057 3.794 0.263 RESID 89 (V): C 176.695 176.695 176.440 0.255 RESID 89 (V): CA 63.592 63.592 65.581 -1.989 RESID 89 (V): CB 32.422 32.422 30.732 1.690 RESID 89 (V): H 8.144 8.144 7.497 0.647 RESID 90 (S): N 116.778 116.778 114.235 2.543 RESID 90 (S): HA 4.561 4.561 4.458 0.103 RESID 90 (S): C 173.898 173.898 173.999 -0.101 RESID 90 (S): CA 57.895 57.895 58.455 -0.560 RESID 90 (S): CB 63.133 63.133 63.309 -0.176 RESID 90 (S): H 8.322 8.322 8.106 0.216 RESID 91 (V): N 120.735 120.735 123.482 -2.747 RESID 91 (V): HA 4.286 4.286 4.060 0.226 RESID 91 (V): CA 62.846 62.846 62.463 0.383 RESID 91 (V): CB 32.069 32.069 32.063 0.006 RESID 91 (V): H 8.036 8.036 7.534 0.502 RESID 92 (S): N 118.146 118.146 122.633 -4.487 RESID 92 (S): HA 4.549 4.549 4.444 0.105 RESID 92 (S): CA 57.813 57.813 58.588 -0.775 RESID 92 (S): CB 63.488 63.488 63.339 0.149 RESID 92 (S): H 8.470 8.470 8.740 -0.270 RESID 93 (T): N 119.747 119.747 119.863 -0.116 RESID 93 (T): HA 4.467 4.467 4.453 0.014 RESID 93 (T): CA 61.005 61.005 61.383 -0.377 RESID 93 (T): CB 70.592 70.592 69.628 0.964 RESID 93 (T): H 7.382 7.382 7.560 -0.178 RESID 94 (P): HA 4.424 4.424 4.477 -0.053 RESID 94 (P): CA 63.060 63.060 63.081 -0.021 RESID 94 (P): CB 32.798 32.798 32.278 0.520 RESID 95 (I): N 124.894 124.894 123.392 1.502 RESID 95 (I): HA 3.984 3.984 3.879 0.105 RESID 95 (I): CA 63.963 63.963 62.632 1.331 RESID 95 (I): CB 38.200 38.200 38.306 -0.106 RESID 95 (I): H 9.358 9.358 8.761 0.597 RESID 96 (S): N 117.523 117.523 115.777 1.746 RESID 96 (S): HA 4.004 4.004 4.212 -0.208 RESID 96 (S): CA 61.700 61.700 61.826 -0.126 RESID 96 (S): CB 61.400 61.400 62.704 -1.304 RESID 96 (S): H 8.202 8.202 8.164 0.038 RESID 97 (E): N 123.657 123.657 122.634 1.023 RESID 97 (E): HA 4.282 4.282 4.220 0.062 RESID 97 (E): CA 58.700 58.700 58.833 -0.133 RESID 97 (E): CB 29.800 29.800 29.348 0.452 RESID 97 (E): H 7.301 7.301 7.746 -0.445 RESID 98 (V): N 121.907 121.907 119.919 1.988 RESID 98 (V): HA 3.797 3.797 3.733 0.064 RESID 98 (V): CA 65.949 65.949 66.451 -0.502 RESID 98 (V): CB 32.186 32.186 31.203 0.983 RESID 98 (V): H 7.410 7.410 7.615 -0.205 RESID 99 (Y): N 119.526 119.526 122.020 -2.494 RESID 99 (Y): HA 4.016 4.016 3.976 0.040 RESID 99 (Y): C 175.741 175.741 177.210 -1.469 RESID 99 (Y): CA 62.229 62.229 62.103 0.126 RESID 99 (Y): CB 38.967 38.967 38.418 0.549 RESID 99 (Y): H 9.071 9.071 8.531 0.540 RESID 100 (E): N 114.405 114.405 117.899 -3.494 RESID 100 (E): HA 3.850 3.850 3.539 0.311 RESID 100 (E): C 178.094 178.094 178.913 -0.819 RESID 100 (E): CA 58.920 58.920 59.308 -0.388 RESID 100 (E): CB 29.481 29.481 29.252 0.229 RESID 100 (E): H 7.342 7.342 8.313 -0.971 RESID 101 (S): N 109.656 109.656 114.473 -4.817 RESID 101 (S): HA 4.529 4.529 4.326 0.203 RESID 101 (S): C 176.681 176.681 176.074 0.607 RESID 101 (S): CA 60.313 60.313 61.401 -1.088 RESID 101 (S): CB 64.703 64.703 63.722 0.981 RESID 101 (S): H 7.410 7.410 7.755 -0.345 RESID 102 (E): N 117.283 117.283 117.394 -0.111 RESID 102 (E): HA 4.721 4.721 4.628 0.093 RESID 102 (E): CA 55.592 55.592 54.862 0.730 RESID 102 (E): CB 30.564 30.564 30.691 -0.127 RESID 102 (E): H 8.500 8.500 8.299 0.201 RESID 103 (K): N 118.772 118.772 120.886 -2.114 RESID 103 (K): HA 4.179 4.179 4.336 -0.157 RESID 103 (K): C 175.032 175.032 176.532 -1.500 RESID 103 (K): CA 57.154 57.154 55.940 1.214 RESID 103 (K): CB 32.238 32.238 31.974 0.264 RESID 103 (K): H 7.777 7.777 7.631 0.146 RESID 104 (D): N 124.024 124.024 124.415 -0.391 RESID 104 (D): HA 5.032 5.032 4.568 0.464 RESID 104 (D): C 177.548 177.548 177.235 0.313 RESID 104 (D): CA 53.882 53.882 52.889 0.993 RESID 104 (D): CB 43.420 43.420 42.444 0.976 RESID 104 (D): H 9.030 9.030 8.660 0.370 RESID 105 (E): N 125.669 125.669 119.944 5.725 RESID 105 (E): HA 4.179 4.179 3.984 0.195 RESID 105 (E): CA 59.526 59.526 59.064 0.462 RESID 105 (E): CB 30.036 30.036 29.475 0.561 RESID 105 (E): H 8.894 8.894 8.685 0.209 RESID 106 (D): N 119.257 119.257 116.560 2.697 RESID 106 (D): HA 4.180 4.180 4.682 -0.502 RESID 106 (D): C 176.018 176.018 176.289 -0.271 RESID 106 (D): CA 54.750 54.750 53.651 1.099 RESID 106 (D): CB 40.250 40.250 40.698 -0.448 RESID 106 (D): H 9.838 9.838 7.812 2.026 RESID 107 (G): N 106.307 106.307 107.195 -0.888 RESID 107 (G): CA 45.125 45.125 45.465 -0.340 RESID 107 (G): H 7.945 7.945 7.753 0.192 RESID 108 (F): N 124.389 124.389 115.894 8.495 RESID 108 (F): HA 4.670 4.670 4.535 0.135 RESID 108 (F): C 179.501 179.501 175.123 4.378 RESID 108 (F): CA 60.288 60.288 55.853 4.435 RESID 108 (F): CB 40.506 40.506 39.344 1.162 RESID 108 (F): H 9.739 9.739 6.877 2.862 RESID 109 (L): N 120.814 120.814 124.188 -3.374 RESID 109 (L): HA 5.038 5.038 4.645 0.393 RESID 109 (L): CA 53.479 53.479 54.088 -0.609 RESID 109 (L): CB 45.197 45.197 42.620 2.577 RESID 109 (L): H 7.968 7.968 9.071 -1.103 RESID 110 (Y): N 127.403 127.403 130.249 -2.846 RESID 110 (Y): HA 4.907 4.907 4.898 0.009 RESID 110 (Y): CA 59.259 59.259 57.236 2.023 RESID 110 (Y): CB 39.469 39.469 40.035 -0.566 RESID 110 (Y): H 9.349 9.349 8.194 1.155 RESID 111 (M): N 120.344 120.344 126.515 -6.171 RESID 111 (M): HA 5.543 5.543 5.084 0.459 RESID 111 (M): CA 54.341 54.341 53.937 0.404 RESID 111 (M): CB 36.894 36.894 36.852 0.042 RESID 111 (M): H 9.575 9.575 8.868 0.707 RESID 112 (V): N 121.026 121.026 117.118 3.908 RESID 112 (V): HA 5.938 5.938 5.323 0.615 RESID 112 (V): C 176.696 176.696 173.790 2.906 RESID 112 (V): CA 59.068 59.068 58.739 0.330 RESID 112 (V): CB 36.180 36.180 35.783 0.397 RESID 112 (V): H 8.730 8.730 8.827 -0.097 RESID 113 (Y): N 119.995 119.995 116.569 3.426 RESID 113 (Y): HA 6.143 6.143 5.793 0.350 RESID 113 (Y): C 173.533 173.533 173.728 -0.195 RESID 113 (Y): CA 54.165 54.165 55.024 -0.859 RESID 113 (Y): CB 43.667 43.667 41.842 1.825 RESID 113 (Y): H 8.172 8.172 8.323 -0.151 RESID 114 (A): N 120.454 120.454 123.085 -2.631 RESID 114 (A): HA 4.750 4.750 5.028 -0.278 RESID 114 (A): C 176.007 176.007 176.037 -0.030 RESID 114 (A): CA 51.356 51.356 51.521 -0.165 RESID 114 (A): CB 24.623 24.623 21.883 2.740 RESID 114 (A): H 8.499 8.499 8.751 -0.252 RESID 115 (S): N 115.279 115.279 115.136 0.143 RESID 115 (S): HA 4.505 4.505 4.517 -0.012 RESID 115 (S): C 172.860 172.860 173.776 -0.916 RESID 115 (S): CA 58.837 58.837 60.023 -1.186 RESID 115 (S): CB 63.798 63.798 62.877 0.922 RESID 115 (S): H 9.823 9.823 9.029 0.794 RESID 116 (Q): N 117.398 117.398 117.245 0.153 RESID 116 (Q): HA 4.453 4.453 4.422 0.031 RESID 116 (Q): C 173.181 173.181 173.864 -0.683 RESID 116 (Q): CA 54.024 54.024 54.414 -0.391 RESID 116 (Q): CB 32.179 32.179 30.907 1.272 RESID 116 (Q): H 7.165 7.165 7.497 -0.332 RESID 117 (E): N 118.885 118.885 118.044 0.841 RESID 117 (E): HA 3.224 3.224 3.411 -0.187 RESID 117 (E): C 175.451 175.451 175.441 0.010 RESID 117 (E): CA 56.917 56.917 57.641 -0.723 RESID 117 (E): CB 30.206 30.206 29.648 0.557 RESID 117 (E): H 7.873 7.873 8.175 -0.302 RESID 118 (T): N 110.883 110.883 111.131 -0.248 RESID 118 (T): HA 4.074 4.074 4.426 -0.352 RESID 118 (T): C 173.234 173.234 172.780 0.454 RESID 118 (T): CA 60.300 60.300 59.785 0.515 RESID 118 (T): CB 70.118 70.118 70.323 -0.205 RESID 118 (T): H 6.988 6.988 7.248 -0.260 RESID 119 (F): N 122.773 122.773 119.747 3.026 RESID 119 (F): HA 4.397 4.397 4.996 -0.599 RESID 119 (F): C 175.045 175.045 175.338 -0.293 RESID 119 (F): CA 56.810 56.810 55.775 1.035 RESID 119 (F): CB 39.349 39.349 38.817 0.532 RESID 119 (F): H 8.122 8.122 8.276 -0.154 N HA C CA CB H RESID 3 (S): -4.481 -0.195 0.569 0.972 -0.626 0.607 RESID 4 (E): 4.838 0.020 -0.073 -0.779 0.561 -0.076 RESID 5 (K): 2.988 -0.141 1.174 1.406 0.491 0.643 RESID 6 (T): 3.223 -0.045 -0.393 -0.379 -0.111 0.360 RESID 7 (F): 1.670 -0.245 ----- 3.136 0.216 1.245 RESID 8 (K): -5.754 -0.122 ----- 2.041 2.088 0.868 RESID 9 (Q): -3.859 0.125 -4.132 -1.378 0.862 -0.351 RESID 10 (R): 2.193 -0.186 ----- 1.185 0.588 0.294 RESID 11 (R): 0.898 0.280 ----- -1.894 1.802 -0.431 RESID 12 (T): 5.447 -0.036 -0.354 2.053 -0.675 1.214 RESID 13 (F): 2.053 -0.072 -1.597 0.521 1.069 0.410 RESID 14 (E): -0.714 -0.253 ----- 0.850 -0.142 0.095 RESID 15 (Q): 0.741 -0.072 -3.357 -0.041 0.545 -0.158 RESID 16 (R): 2.735 0.132 ----- 1.870 0.645 0.189 RESID 17 (V): -1.979 -0.028 -4.114 -1.029 0.663 -0.370 RESID 18 (E): 0.016 0.247 -2.869 -1.448 0.023 -0.347 RESID 19 (D): 1.195 -0.034 -1.632 -0.433 1.142 -0.192 RESID 20 (V): -0.779 -0.474 -3.833 -1.046 -0.653 -0.544 RESID 21 (R): 0.020 -0.219 ----- 0.204 -0.060 0.093 RESID 22 (L): -0.862 0.127 -1.444 -1.239 0.438 -0.250 RESID 23 (I): 3.431 0.417 -0.963 -2.774 0.293 0.652 RESID 24 (R): 2.260 -0.074 ----- -0.403 -0.919 0.121 RESID 25 (E): 0.095 -0.136 ----- 0.272 -0.054 -0.494 RESID 26 (Q): -0.656 -0.120 -0.671 0.219 0.809 -0.523 RESID 27 (H): -0.571 -0.258 ----- 0.669 0.405 0.208 RESID 28 (P): ----- 0.191 ----- 0.349 0.567 ----- RESID 29 (T): 0.493 0.306 -1.310 -2.577 -0.481 -0.525 RESID 30 (K): -2.110 -0.265 0.015 -1.032 0.172 -0.269 RESID 31 (I): 1.701 -0.248 ----- -1.397 -0.488 0.423 RESID 32 (P): ----- 0.496 -1.074 -0.983 -0.707 ----- RESID 33 (V): 0.801 -0.013 ----- -0.967 -0.208 0.279 RESID 34 (I): 2.207 0.074 ----- -3.665 -4.438 -0.395 RESID 35 (I): -0.938 -0.312 2.467 1.709 -2.687 -0.014 RESID 36 (E): -3.730 0.031 -0.555 0.027 1.539 -0.077 RESID 37 (R): -3.271 -0.285 0.767 -0.445 1.213 0.302 RESID 38 (Y): 1.485 0.028 ----- -0.733 0.552 0.133 RESID 39 (K): 2.311 0.094 ----- 0.465 -0.351 -0.153 RESID 40 (G): 2.975 ----- -1.042 0.210 ----- -0.799 RESID 41 (E): 3.730 -0.221 0.334 0.716 0.847 0.660 RESID 42 (K): -2.575 0.450 0.589 -0.955 4.196 0.408 RESID 43 (Q): 0.850 0.423 0.630 -0.009 1.512 0.778 RESID 44 (L): 0.089 0.175 ----- -0.213 1.965 0.659 RESID 45 (P): ----- 0.234 ----- -0.692 0.516 ----- RESID 46 (V): -3.256 -0.361 -2.736 0.631 0.080 0.073 RESID 47 (L): 2.360 -0.286 ----- 0.575 -0.798 -0.045 RESID 48 (D): 0.593 -0.211 ----- 0.843 -0.456 0.031 RESID 49 (K): -1.739 0.349 3.432 -2.490 2.951 -0.571 RESID 50 (T): -2.205 -0.126 ----- 2.173 1.208 -0.052 RESID 51 (K): -0.296 -0.104 ----- -0.119 -3.811 0.135 RESID 52 (F): 3.516 0.745 ----- -0.348 0.196 0.723 RESID 53 (L): -3.916 -0.018 -1.115 -0.943 2.689 -0.112 RESID 54 (V): -2.000 0.327 ----- -1.230 2.752 0.337 RESID 55 (P): ----- -0.245 -1.600 1.423 0.594 ----- RESID 56 (D): -3.127 -0.432 ----- -0.561 0.233 -0.680 RESID 57 (H): -2.511 0.297 -1.162 -2.016 0.699 -0.905 RESID 58 (V): 3.193 -0.083 1.846 -0.150 0.495 -0.637 RESID 59 (N): 1.701 -0.013 -1.294 -0.134 -0.844 0.632 RESID 60 (M): -1.377 0.269 ----- -0.183 -1.121 -0.146 RESID 61 (S): -0.796 0.075 2.224 -0.171 -0.436 0.072 RESID 62 (E): 1.560 -0.065 -2.132 -0.213 0.285 -0.488 RESID 63 (L): 0.159 0.036 -0.547 -0.346 -0.371 0.115 RESID 64 (I): 0.388 -0.254 ----- 0.869 0.480 -0.279 RESID 65 (K): -0.567 -0.253 -4.774 0.840 0.348 -0.685 RESID 66 (I): -1.615 -0.230 -1.121 1.438 0.576 0.514 RESID 67 (I): -0.051 -0.253 0.575 -0.679 -1.352 -0.022 RESID 68 (R): -0.448 -0.163 -5.287 0.939 0.371 0.034 RESID 69 (R): -1.310 0.115 -7.014 0.521 0.320 -0.385 RESID 70 (R): 5.110 0.023 0.858 0.530 0.358 -0.041 RESID 71 (L): 1.218 -0.034 ----- 0.203 1.360 -0.228 RESID 72 (Q): 2.613 -0.119 0.265 -0.138 0.489 0.053 RESID 73 (L): -4.534 -0.108 2.621 0.812 2.220 -0.439 RESID 74 (N): -1.210 0.198 -2.613 -0.997 0.493 1.113 RESID 75 (A): 1.454 -0.048 -0.608 -0.048 0.030 0.111 RESID 76 (N): -1.755 -0.018 0.031 -0.822 -0.280 0.238 RESID 77 (Q): 0.757 -0.110 0.086 0.962 0.688 -0.125 RESID 78 (A): 1.008 -0.031 0.181 -0.114 0.702 0.128 RESID 79 (F): -3.615 -0.420 -0.674 1.639 0.120 -0.157 RESID 80 (F): 3.384 0.005 0.171 0.541 -1.252 -0.074 RESID 81 (L): -2.611 0.152 ----- -1.151 2.871 -0.343 RESID 82 (L): -1.801 0.081 -2.097 0.798 2.080 0.103 RESID 83 (V): -1.341 0.524 -0.802 -2.041 2.106 0.453 RESID 84 (N): 0.226 -0.049 ----- 0.360 0.371 0.439 RESID 85 (G): 0.269 ----- 2.504 0.130 ----- 0.791 RESID 86 (H): 0.124 0.054 ----- 0.221 -1.905 0.249 RESID 87 (S): 0.901 -0.167 0.390 -0.591 0.276 0.516 RESID 88 (M): -0.774 0.023 1.296 1.052 0.880 0.421 RESID 89 (V): 0.993 0.263 0.255 -1.989 1.690 0.647 RESID 90 (S): 2.543 0.103 -0.101 -0.560 -0.176 0.216 RESID 91 (V): -2.747 0.226 ----- 0.383 0.006 0.502 RESID 92 (S): -4.487 0.105 ----- -0.775 0.149 -0.270 RESID 93 (T): -0.116 0.014 ----- -0.377 0.964 -0.178 RESID 94 (P): ----- -0.053 ----- -0.021 0.520 ----- RESID 95 (I): 1.502 0.105 ----- 1.331 -0.106 0.597 RESID 96 (S): 1.746 -0.208 ----- -0.126 -1.304 0.038 RESID 97 (E): 1.023 0.062 ----- -0.133 0.452 -0.445 RESID 98 (V): 1.988 0.064 ----- -0.502 0.983 -0.205 RESID 99 (Y): -2.494 0.040 -1.469 0.126 0.549 0.540 RESID 100 (E): -3.494 0.311 -0.819 -0.388 0.229 -0.971 RESID 101 (S): -4.817 0.203 0.607 -1.088 0.981 -0.345 RESID 102 (E): -0.111 0.093 ----- 0.730 -0.127 0.201 RESID 103 (K): -2.114 -0.157 -1.500 1.214 0.264 0.146 RESID 104 (D): -0.391 0.464 0.313 0.993 0.976 0.370 RESID 105 (E): 5.725 0.195 ----- 0.462 0.561 0.209 RESID 106 (D): 2.697 -0.502 -0.271 1.099 -0.448 2.026 RESID 107 (G): -0.888 ----- ----- -0.340 ----- 0.192 RESID 108 (F): 8.495 0.135 4.378 4.435 1.162 2.862 RESID 109 (L): -3.374 0.393 ----- -0.609 2.577 -1.103 RESID 110 (Y): -2.846 0.009 ----- 2.023 -0.566 1.155 RESID 111 (M): -6.171 0.459 ----- 0.404 0.042 0.707 RESID 112 (V): 3.908 0.615 2.906 0.330 0.397 -0.097 RESID 113 (Y): 3.426 0.350 -0.195 -0.859 1.825 -0.151 RESID 114 (A): -2.631 -0.278 -0.030 -0.165 2.740 -0.252 RESID 115 (S): 0.143 -0.012 -0.916 -1.186 0.922 0.794 RESID 116 (Q): 0.153 0.031 -0.683 -0.391 1.272 -0.332 RESID 117 (E): 0.841 -0.187 0.010 -0.723 0.557 -0.302 RESID 118 (T): -0.248 -0.352 0.454 0.515 -0.205 -0.260 RESID 119 (F): 3.026 -0.599 -0.293 1.035 0.532 -0.154 DATA CS_STAT_INFO N RMS: 2.613 ppm Count: 112 Average Difference: -0.064 +/- 2.624 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 121 Average Difference: -0.023 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 2.013 ppm Count: 73 Average Difference: 0.527 +/- 1.956 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 118 Average Difference: 0.009 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 115 Average Difference: -0.423 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 112 Average Difference: -0.104 +/- 0.569 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 4.510 -0.086 RESID 2 (P): C 176.917 176.917 176.542 0.375 RESID 2 (P): CA 63.418 63.418 63.196 0.223 RESID 2 (P): CB 32.160 32.160 32.159 0.001 RESID 3 (S): N 116.273 116.273 115.165 1.108 RESID 3 (S): HA 4.389 4.389 4.325 0.064 RESID 3 (S): C 174.762 174.762 175.577 -0.815 RESID 3 (S): CA 58.472 58.472 59.148 -0.676 RESID 3 (S): CB 63.913 63.913 63.306 0.607 RESID 3 (S): H 8.366 8.366 8.056 0.310 RESID 4 (E): N 123.959 123.959 125.666 -1.707 RESID 4 (E): HA 4.289 4.289 3.861 0.428 RESID 4 (E): C 176.545 176.545 176.108 0.437 RESID 4 (E): CA 56.785 56.785 59.011 -2.226 RESID 4 (E): CB 30.200 30.200 29.078 1.122 RESID 4 (E): H 8.513 8.513 8.997 -0.484 RESID 5 (K): N 122.165 122.165 119.912 2.253 RESID 5 (K): HA 4.508 4.508 4.385 0.123 RESID 5 (K): C 177.178 177.178 175.993 1.185 RESID 5 (K): CA 56.000 56.000 56.183 -0.183 RESID 5 (K): CB 34.758 34.758 33.003 1.755 RESID 5 (K): H 8.198 8.198 8.066 0.132 RESID 6 (T): N 115.586 115.586 112.223 3.363 RESID 6 (T): HA 4.426 4.426 4.257 0.169 RESID 6 (T): C 175.570 175.570 176.386 -0.816 RESID 6 (T): CA 61.120 61.120 61.405 -0.285 RESID 6 (T): CB 69.871 69.871 69.633 0.238 RESID 6 (T): H 8.423 8.423 7.995 0.428 RESID 7 (F): N 126.100 126.100 119.201 6.899 RESID 7 (F): HA 3.935 3.935 4.376 -0.441 RESID 7 (F): CA 63.687 63.687 59.860 3.827 RESID 7 (F): CB 39.656 39.656 38.286 1.370 RESID 7 (F): H 10.276 10.276 8.606 1.670 RESID 8 (K): N 115.026 115.026 120.697 -5.671 RESID 8 (K): HA 3.800 3.800 4.301 -0.501 RESID 8 (K): CA 59.944 59.944 57.511 2.433 RESID 8 (K): CB 33.852 33.852 31.512 2.340 RESID 8 (K): H 8.707 8.707 7.104 1.603 RESID 9 (Q): N 113.774 113.774 117.360 -3.586 RESID 9 (Q): HA 4.178 4.178 4.133 0.045 RESID 9 (Q): C 173.193 173.193 177.073 -3.880 RESID 9 (Q): CA 56.741 56.741 57.965 -1.224 RESID 9 (Q): CB 30.065 30.065 29.070 0.995 RESID 9 (Q): H 7.343 7.343 7.541 -0.198 RESID 10 (R): N 119.156 119.156 116.808 2.348 RESID 10 (R): HA 4.248 4.248 4.509 -0.261 RESID 10 (R): CA 57.555 57.555 56.432 1.123 RESID 10 (R): CB 31.771 31.771 32.636 -0.865 RESID 10 (R): H 7.912 7.912 8.040 -0.128 RESID 11 (R): N 120.777 120.777 122.722 -1.945 RESID 11 (R): HA 4.685 4.685 4.594 0.091 RESID 11 (R): CA 53.161 53.161 54.901 -1.740 RESID 11 (R): CB 32.773 32.773 30.544 2.228 RESID 11 (R): H 7.341 7.341 8.535 -1.194 RESID 12 (T): N 116.696 116.696 117.388 -0.692 RESID 12 (T): HA 4.358 4.358 4.643 -0.285 RESID 12 (T): C 175.056 175.056 175.534 -0.478 RESID 12 (T): CA 61.795 61.795 60.170 1.625 RESID 12 (T): CB 71.050 71.050 70.696 0.354 RESID 12 (T): H 8.855 8.855 8.227 0.628 RESID 13 (F): N 123.894 123.894 122.551 1.343 RESID 13 (F): HA 4.043 4.043 4.112 -0.069 RESID 13 (F): C 176.234 176.234 176.859 -0.625 RESID 13 (F): CA 62.947 62.947 62.575 0.372 RESID 13 (F): CB 39.571 39.571 38.852 0.718 RESID 13 (F): H 9.221 9.221 8.977 0.244 RESID 14 (E): N 116.516 116.516 116.832 -0.316 RESID 14 (E): HA 3.812 3.812 3.825 -0.013 RESID 14 (E): CA 60.699 60.699 60.169 0.530 RESID 14 (E): CB 28.943 28.943 28.757 0.186 RESID 14 (E): H 9.002 9.002 8.990 0.012 RESID 15 (Q): N 119.291 119.291 118.210 1.081 RESID 15 (Q): HA 4.024 4.024 4.098 -0.074 RESID 15 (Q): C 175.263 175.263 178.591 -3.328 RESID 15 (Q): CA 58.800 58.800 58.571 0.230 RESID 15 (Q): CB 29.300 29.300 28.620 0.679 RESID 15 (Q): H 7.706 7.706 7.540 0.166 RESID 16 (R): N 122.883 122.883 119.962 2.921 RESID 16 (R): HA 4.235 4.235 4.307 -0.072 RESID 16 (R): CA 61.660 61.660 57.043 4.617 RESID 16 (R): CB 30.877 30.877 29.323 1.554 RESID 16 (R): H 8.567 8.567 8.195 0.372 RESID 17 (V): N 118.523 118.523 121.309 -2.786 RESID 17 (V): HA 3.865 3.865 3.730 0.135 RESID 17 (V): C 174.213 174.213 178.247 -4.034 RESID 17 (V): CA 65.550 65.550 66.395 -0.845 RESID 17 (V): CB 32.171 32.171 31.354 0.818 RESID 17 (V): H 8.430 8.430 8.198 0.232 RESID 18 (E): N 120.170 120.170 119.981 0.189 RESID 18 (E): HA 4.212 4.212 3.874 0.338 RESID 18 (E): C 175.758 175.758 178.901 -3.143 RESID 18 (E): CA 58.488 58.488 59.861 -1.373 RESID 18 (E): CB 29.360 29.360 29.289 0.071 RESID 18 (E): H 7.423 7.423 8.230 -0.807 RESID 19 (D): N 121.273 121.273 120.676 0.597 RESID 19 (D): HA 4.384 4.384 4.349 0.035 RESID 19 (D): C 177.016 177.016 178.750 -1.734 RESID 19 (D): CA 56.900 56.900 57.390 -0.490 RESID 19 (D): CB 41.884 41.884 40.452 1.432 RESID 19 (D): H 7.955 7.955 8.293 -0.338 RESID 20 (V): N 119.523 119.523 119.578 -0.055 RESID 20 (V): HA 3.232 3.232 3.346 -0.115 RESID 20 (V): C 173.876 173.876 177.620 -3.744 RESID 20 (V): CA 66.128 66.128 66.787 -0.659 RESID 20 (V): CB 31.099 31.099 31.410 -0.311 RESID 20 (V): H 7.818 7.818 7.942 -0.124 RESID 21 (R): N 120.310 120.310 120.005 0.305 RESID 21 (R): HA 3.803 3.803 4.029 -0.226 RESID 21 (R): CA 59.934 59.934 58.696 1.238 RESID 21 (R): CB 30.076 30.076 29.641 0.435 RESID 21 (R): H 8.037 8.037 8.071 -0.034 RESID 22 (L): N 118.660 118.660 119.549 -0.889 RESID 22 (L): HA 4.094 4.094 3.987 0.107 RESID 22 (L): C 177.626 177.626 179.293 -1.667 RESID 22 (L): CA 57.738 57.738 58.167 -0.429 RESID 22 (L): CB 42.222 42.222 41.871 0.351 RESID 22 (L): H 8.050 8.050 8.076 -0.026 RESID 23 (I): N 122.825 122.825 119.243 3.582 RESID 23 (I): HA 4.122 4.122 3.757 0.365 RESID 23 (I): C 176.226 176.226 177.829 -1.603 RESID 23 (I): CA 61.243 61.243 64.154 -2.911 RESID 23 (I): CB 38.268 38.268 38.002 0.266 RESID 23 (I): H 8.390 8.390 8.248 0.142 RESID 24 (R): N 122.365 122.365 120.314 2.051 RESID 24 (R): HA 4.017 4.017 4.048 -0.031 RESID 24 (R): CA 57.684 57.684 57.829 -0.145 RESID 24 (R): CB 28.817 28.817 29.621 -0.804 RESID 24 (R): H 8.540 8.540 8.123 0.417 RESID 25 (E): N 118.383 118.383 119.452 -1.069 RESID 25 (E): HA 4.044 4.044 4.073 -0.029 RESID 25 (E): CA 58.680 58.680 58.886 -0.206 RESID 25 (E): CB 29.850 29.850 29.701 0.148 RESID 25 (E): H 7.287 7.287 7.652 -0.365 RESID 26 (Q): N 117.165 117.165 116.711 0.454 RESID 26 (Q): HA 3.948 3.948 4.217 -0.269 RESID 26 (Q): C 176.221 176.221 176.613 -0.392 RESID 26 (Q): CA 57.638 57.638 57.157 0.481 RESID 26 (Q): CB 30.320 30.320 29.637 0.683 RESID 26 (Q): H 7.423 7.423 8.011 -0.588 RESID 27 (H): N 117.140 117.140 119.010 -1.870 RESID 27 (H): HA 4.866 4.866 5.027 -0.161 RESID 27 (H): CA 53.305 53.305 53.335 -0.030 RESID 27 (H): CB 30.917 30.917 31.658 -0.741 RESID 27 (H): H 8.254 8.254 7.962 0.292 RESID 28 (P): HA 4.609 4.609 4.531 0.078 RESID 28 (P): CA 64.881 64.881 64.452 0.429 RESID 28 (P): CB 32.554 32.554 32.140 0.414 RESID 29 (T): N 107.339 107.339 106.780 0.559 RESID 29 (T): HA 4.644 4.644 4.121 0.523 RESID 29 (T): C 172.933 172.933 174.515 -1.582 RESID 29 (T): CA 60.600 60.600 63.247 -2.647 RESID 29 (T): CB 68.520 68.520 69.000 -0.480 RESID 29 (T): H 7.764 7.764 8.507 -0.743 RESID 30 (K): N 118.273 118.273 120.516 -2.243 RESID 30 (K): HA 4.926 4.926 4.977 -0.051 RESID 30 (K): C 175.010 175.010 175.637 -0.627 RESID 30 (K): CA 53.740 53.740 54.480 -0.740 RESID 30 (K): CB 36.445 36.445 36.424 0.021 RESID 30 (K): H 7.478 7.478 7.819 -0.341 RESID 31 (I): N 123.498 123.498 123.963 -0.465 RESID 31 (I): HA 4.139 4.139 4.128 0.011 RESID 31 (I): CA 54.669 54.669 57.061 -2.392 RESID 31 (I): CB 38.427 38.427 37.315 1.112 RESID 31 (I): H 9.235 9.235 8.947 0.288 RESID 32 (P): HA 5.212 5.212 4.856 0.356 RESID 32 (P): C 174.832 174.832 176.003 -1.171 RESID 32 (P): CA 61.678 61.678 62.125 -0.447 RESID 32 (P): CB 30.993 30.993 31.367 -0.374 RESID 33 (V): N 124.964 124.964 125.217 -0.253 RESID 33 (V): HA 5.234 5.234 5.203 0.031 RESID 33 (V): CA 59.611 59.611 61.265 -1.654 RESID 33 (V): CB 35.711 35.711 35.799 -0.088 RESID 33 (V): H 9.289 9.289 9.200 0.089 RESID 34 (I): N 127.908 127.908 125.188 2.720 RESID 34 (I): HA 4.742 4.742 4.732 0.010 RESID 34 (I): CA 56.330 56.330 60.003 -3.673 RESID 34 (I): CB 36.629 36.629 41.407 -4.778 RESID 34 (I): H 8.594 8.594 9.238 -0.644 RESID 35 (I): N 125.405 125.405 127.044 -1.639 RESID 35 (I): HA 4.879 4.879 5.077 -0.198 RESID 35 (I): C 176.126 176.126 173.570 2.556 RESID 35 (I): CA 60.923 60.923 59.682 1.241 RESID 35 (I): CB 38.968 38.968 41.355 -2.386 RESID 35 (I): H 8.545 8.545 8.947 -0.402 RESID 36 (E): N 124.153 124.153 129.055 -4.902 RESID 36 (E): HA 4.789 4.789 4.885 -0.096 RESID 36 (E): C 173.645 173.645 175.225 -1.580 RESID 36 (E): CA 54.282 54.282 54.103 0.179 RESID 36 (E): CB 35.401 35.401 34.054 1.347 RESID 36 (E): H 8.363 8.363 8.513 -0.150 RESID 37 (R): N 123.957 123.957 129.079 -5.122 RESID 37 (R): HA 2.804 2.804 4.168 -1.364 RESID 37 (R): C 176.456 176.456 175.935 0.521 RESID 37 (R): CA 56.120 56.120 56.716 -0.596 RESID 37 (R): CB 31.500 31.500 29.775 1.725 RESID 37 (R): H 8.853 8.853 8.908 -0.055 RESID 38 (Y): N 129.636 129.636 128.476 1.160 RESID 38 (Y): HA 4.311 4.311 4.383 -0.072 RESID 38 (Y): CA 57.907 57.907 58.782 -0.875 RESID 38 (Y): CB 39.567 39.567 39.363 0.204 RESID 38 (Y): H 8.663 8.663 8.519 0.144 RESID 39 (K): N 130.772 130.772 128.155 2.617 RESID 39 (K): HA 3.848 3.848 3.810 0.038 RESID 39 (K): CA 58.986 58.986 58.517 0.470 RESID 39 (K): CB 31.777 31.777 31.955 -0.178 RESID 39 (K): H 8.389 8.389 8.622 -0.233 RESID 40 (G): N 106.013 106.013 103.786 2.227 RESID 40 (G): C 173.407 173.407 174.153 -0.746 RESID 40 (G): CA 44.796 44.796 44.489 0.308 RESID 40 (G): H 5.643 5.643 6.462 -0.819 RESID 41 (E): N 123.519 123.519 120.561 2.958 RESID 41 (E): HA 4.265 4.265 4.529 -0.264 RESID 41 (E): C 176.231 176.231 175.071 1.160 RESID 41 (E): CA 56.365 56.365 56.312 0.054 RESID 41 (E): CB 31.077 31.077 31.874 -0.797 RESID 41 (E): H 7.464 7.464 7.459 0.005 RESID 42 (K): N 124.405 124.405 126.274 -1.869 RESID 42 (K): HA 4.669 4.669 4.455 0.214 RESID 42 (K): C 177.170 177.170 176.763 0.407 RESID 42 (K): CA 55.750 55.750 56.057 -0.307 RESID 42 (K): CB 34.929 34.929 32.344 2.585 RESID 42 (K): H 8.895 8.895 8.497 0.398 RESID 43 (Q): N 119.903 119.903 119.759 0.144 RESID 43 (Q): HA 4.541 4.541 4.176 0.365 RESID 43 (Q): C 177.260 177.260 176.761 0.499 RESID 43 (Q): CA 57.566 57.566 57.876 -0.310 RESID 43 (Q): CB 30.620 30.620 29.223 1.397 RESID 43 (Q): H 8.459 8.459 7.648 0.811 RESID 44 (L): N 121.272 121.272 121.706 -0.434 RESID 44 (L): HA 4.726 4.726 4.547 0.179 RESID 44 (L): CA 53.165 53.165 53.351 -0.186 RESID 44 (L): CB 43.444 43.444 41.017 2.427 RESID 44 (L): H 9.002 9.002 8.331 0.671 RESID 45 (P): HA 4.722 4.722 4.505 0.217 RESID 45 (P): CA 62.169 62.169 62.927 -0.758 RESID 45 (P): CB 32.722 32.722 32.184 0.538 RESID 46 (V): N 118.403 118.403 123.765 -5.362 RESID 46 (V): HA 4.009 4.009 4.330 -0.321 RESID 46 (V): C 173.416 173.416 175.950 -2.534 RESID 46 (V): CA 62.413 62.413 61.961 0.452 RESID 46 (V): CB 33.087 33.087 30.236 2.851 RESID 46 (V): H 8.349 8.349 8.451 -0.102 RESID 47 (L): N 128.653 128.653 125.481 3.172 RESID 47 (L): HA 4.452 4.452 4.261 0.191 RESID 47 (L): CA 54.758 54.758 55.514 -0.756 RESID 47 (L): CB 44.076 44.076 42.165 1.911 RESID 47 (L): H 8.064 8.064 7.675 0.389 RESID 48 (D): N 121.042 121.042 119.889 1.153 RESID 48 (D): HA 4.347 4.347 4.716 -0.369 RESID 48 (D): CA 55.600 55.600 53.493 2.107 RESID 48 (D): CB 40.407 40.407 38.871 1.536 RESID 48 (D): H 8.649 8.649 8.704 -0.055 RESID 49 (K): N 118.877 118.877 119.945 -1.068 RESID 49 (K): HA 4.541 4.541 4.506 0.035 RESID 49 (K): C 179.744 179.744 175.879 3.865 RESID 49 (K): CA 54.099 54.099 55.553 -1.454 RESID 49 (K): CB 35.378 35.378 35.387 -0.009 RESID 49 (K): H 7.287 7.287 7.930 -0.643 RESID 50 (T): N 114.691 114.691 111.941 2.750 RESID 50 (T): HA 4.628 4.628 4.761 -0.133 RESID 50 (T): CA 63.920 63.920 62.291 1.629 RESID 50 (T): CB 71.365 71.365 71.038 0.327 RESID 50 (T): H 8.064 8.064 8.121 -0.057 RESID 51 (K): N 120.273 120.273 120.682 -0.409 RESID 51 (K): HA 4.570 4.570 5.029 -0.460 RESID 51 (K): CA 54.997 54.997 55.165 -0.168 RESID 51 (K): CB 32.700 32.700 35.425 -2.724 RESID 51 (K): H 7.192 7.192 7.250 -0.058 RESID 52 (F): N 121.816 121.816 120.553 1.263 RESID 52 (F): HA 5.503 5.503 4.781 0.722 RESID 52 (F): CA 56.104 56.104 56.624 -0.520 RESID 52 (F): CB 43.188 43.188 43.305 -0.117 RESID 52 (F): H 9.466 9.466 9.147 0.319 RESID 53 (L): N 120.846 120.846 124.825 -3.979 RESID 53 (L): HA 5.135 5.135 5.218 -0.083 RESID 53 (L): C 175.042 175.042 174.647 0.395 RESID 53 (L): CA 52.916 52.916 54.345 -1.429 RESID 53 (L): CB 45.242 45.242 44.170 1.072 RESID 53 (L): H 8.608 8.608 8.748 -0.140 RESID 54 (V): N 123.773 123.773 124.797 -1.024 RESID 54 (V): HA 4.755 4.755 4.478 0.277 RESID 54 (V): CA 58.622 58.622 58.735 -0.113 RESID 54 (V): CB 35.150 35.150 32.906 2.244 RESID 54 (V): H 8.801 8.801 8.614 0.187 RESID 55 (P): HA 4.435 4.435 4.727 -0.292 RESID 55 (P): C 176.427 176.427 177.809 -1.382 RESID 55 (P): CA 64.298 64.298 62.544 1.754 RESID 55 (P): CB 32.822 32.822 32.235 0.587 RESID 56 (D): N 121.214 121.214 123.147 -1.933 RESID 56 (D): HA 3.880 3.880 4.176 -0.296 RESID 56 (D): CA 56.742 56.742 57.274 -0.532 RESID 56 (D): CB 40.481 40.481 40.361 0.120 RESID 56 (D): H 8.336 8.336 8.553 -0.217 RESID 57 (H): N 114.277 114.277 115.350 -1.073 RESID 57 (H): HA 4.772 4.772 4.510 0.262 RESID 57 (H): C 174.806 174.806 176.174 -1.368 RESID 57 (H): CA 55.688 55.688 56.983 -1.295 RESID 57 (H): CB 30.450 30.450 29.977 0.473 RESID 57 (H): H 7.464 7.464 7.934 -0.470 RESID 58 (V): N 123.531 123.531 122.039 1.492 RESID 58 (V): HA 3.909 3.909 3.962 -0.053 RESID 58 (V): C 177.148 177.148 175.113 2.035 RESID 58 (V): CA 62.900 62.900 63.002 -0.102 RESID 58 (V): CB 32.320 32.320 32.123 0.197 RESID 58 (V): H 7.261 7.261 7.909 -0.648 RESID 59 (N): N 124.147 124.147 124.497 -0.350 RESID 59 (N): HA 5.174 5.174 4.982 0.192 RESID 59 (N): C 175.176 175.176 176.135 -0.959 RESID 59 (N): CA 51.374 51.374 52.274 -0.900 RESID 59 (N): CB 40.038 40.038 39.827 0.211 RESID 59 (N): H 8.819 8.819 8.245 0.575 RESID 60 (M): N 117.583 117.583 119.824 -2.241 RESID 60 (M): HA 4.425 4.425 4.174 0.251 RESID 60 (M): CA 57.271 57.271 58.177 -0.906 RESID 60 (M): CB 30.063 30.063 32.448 -2.385 RESID 60 (M): H 8.023 8.023 8.502 -0.479 RESID 61 (S): N 115.027 115.027 114.818 0.209 RESID 61 (S): HA 4.138 4.138 4.053 0.085 RESID 61 (S): C 178.809 178.809 176.520 2.289 RESID 61 (S): CA 61.553 61.553 61.573 -0.020 RESID 61 (S): CB 62.581 62.581 62.865 -0.284 RESID 61 (S): H 8.350 8.350 7.928 0.422 RESID 62 (E): N 123.657 123.657 122.542 1.115 RESID 62 (E): HA 3.979 3.979 4.051 -0.072 RESID 62 (E): C 176.456 176.456 178.449 -1.993 RESID 62 (E): CA 58.726 58.726 58.939 -0.213 RESID 62 (E): CB 29.700 29.700 29.374 0.326 RESID 62 (E): H 7.994 7.994 8.509 -0.515 RESID 63 (L): N 121.225 121.225 121.179 0.046 RESID 63 (L): HA 3.949 3.949 3.954 -0.005 RESID 63 (L): C 178.113 178.113 178.581 -0.468 RESID 63 (L): CA 57.860 57.860 58.104 -0.244 RESID 63 (L): CB 41.526 41.526 41.730 -0.204 RESID 63 (L): H 8.223 8.223 8.166 0.057 RESID 64 (I): N 119.273 119.273 119.541 -0.268 RESID 64 (I): HA 3.375 3.375 3.524 -0.149 RESID 64 (I): CA 66.723 66.723 66.101 0.622 RESID 64 (I): CB 38.161 38.161 37.639 0.521 RESID 64 (I): H 8.301 8.301 8.218 0.083 RESID 65 (K): N 119.143 119.143 120.321 -1.178 RESID 65 (K): HA 3.703 3.703 3.971 -0.268 RESID 65 (K): C 173.869 173.869 179.025 -5.156 RESID 65 (K): CA 60.451 60.451 59.816 0.635 RESID 65 (K): CB 32.300 32.300 32.452 -0.152 RESID 65 (K): H 7.300 7.300 7.820 -0.520 RESID 66 (I): N 120.527 120.527 121.205 -0.678 RESID 66 (I): HA 3.541 3.541 3.772 -0.231 RESID 66 (I): C 176.459 176.459 177.654 -1.195 RESID 66 (I): CA 65.290 65.290 64.068 1.222 RESID 66 (I): CB 38.254 38.254 37.834 0.420 RESID 66 (I): H 8.048 8.048 7.940 0.108 RESID 67 (I): N 121.527 121.527 120.826 0.701 RESID 67 (I): HA 3.336 3.336 3.511 -0.175 RESID 67 (I): C 178.102 178.102 177.969 0.133 RESID 67 (I): CA 63.952 63.952 64.098 -0.146 RESID 67 (I): CB 35.891 35.891 36.328 -0.437 RESID 67 (I): H 8.308 8.308 8.244 0.064 RESID 68 (R): N 119.384 119.384 120.387 -1.003 RESID 68 (R): HA 2.970 2.970 3.173 -0.203 RESID 68 (R): C 172.723 172.723 178.043 -5.320 RESID 68 (R): CA 60.704 60.704 60.003 0.701 RESID 68 (R): CB 30.320 30.320 29.925 0.395 RESID 68 (R): H 8.336 8.336 8.476 -0.140 RESID 69 (R): N 117.648 117.648 118.182 -0.534 RESID 69 (R): HA 4.138 4.138 4.073 0.065 RESID 69 (R): C 172.480 172.480 179.406 -6.926 RESID 69 (R): CA 58.645 58.645 58.133 0.512 RESID 69 (R): CB 29.779 29.779 29.587 0.192 RESID 69 (R): H 7.432 7.432 7.704 -0.272 RESID 70 (R): N 124.006 124.006 120.586 3.420 RESID 70 (R): HA 4.074 4.074 4.148 -0.074 RESID 70 (R): C 178.799 178.799 178.730 0.069 RESID 70 (R): CA 58.385 58.385 58.288 0.097 RESID 70 (R): CB 30.043 30.043 29.727 0.315 RESID 70 (R): H 8.212 8.212 8.230 -0.018 RESID 71 (L): N 117.764 117.764 116.859 0.905 RESID 71 (L): HA 4.085 4.085 4.120 -0.035 RESID 71 (L): CA 55.063 55.063 54.773 0.290 RESID 71 (L): CB 43.100 43.100 41.565 1.535 RESID 71 (L): H 7.750 7.750 8.004 -0.254 RESID 72 (Q): N 115.522 115.522 112.883 2.639 RESID 72 (Q): HA 3.839 3.839 3.933 -0.094 RESID 72 (Q): C 175.744 175.744 175.364 0.380 RESID 72 (Q): CA 56.409 56.409 56.425 -0.016 RESID 72 (Q): CB 25.959 25.959 25.880 0.079 RESID 72 (Q): H 7.751 7.751 7.477 0.274 RESID 73 (L): N 115.900 115.900 120.382 -4.482 RESID 73 (L): HA 4.254 4.254 4.367 -0.113 RESID 73 (L): C 178.568 178.568 176.391 2.177 RESID 73 (L): CA 54.468 54.468 53.981 0.487 RESID 73 (L): CB 42.050 42.050 40.755 1.295 RESID 73 (L): H 7.573 7.573 7.706 -0.133 RESID 74 (N): N 122.154 122.154 124.627 -2.473 RESID 74 (N): HA 4.684 4.684 4.574 0.110 RESID 74 (N): C 174.122 174.122 176.603 -2.481 RESID 74 (N): CA 52.724 52.724 53.325 -0.601 RESID 74 (N): CB 39.579 39.579 39.275 0.304 RESID 74 (N): H 8.949 8.949 8.140 0.808 RESID 75 (A): N 124.274 124.274 123.475 0.799 RESID 75 (A): HA 3.972 3.972 4.089 -0.117 RESID 75 (A): C 178.113 178.113 178.361 -0.248 RESID 75 (A): CA 54.900 54.900 54.665 0.235 RESID 75 (A): CB 18.708 18.708 18.736 -0.028 RESID 75 (A): H 8.690 8.690 8.656 0.034 RESID 76 (N): N 112.911 112.911 114.509 -1.598 RESID 76 (N): HA 4.589 4.589 4.661 -0.072 RESID 76 (N): C 175.515 175.515 175.689 -0.174 RESID 76 (N): CA 53.276 53.276 53.671 -0.395 RESID 76 (N): CB 38.343 38.343 38.104 0.239 RESID 76 (N): H 8.340 8.340 8.181 0.159 RESID 77 (Q): N 121.144 121.144 119.704 1.440 RESID 77 (Q): HA 4.287 4.287 4.472 -0.185 RESID 77 (Q): C 175.053 175.053 175.278 -0.225 RESID 77 (Q): CA 55.856 55.856 55.042 0.814 RESID 77 (Q): CB 30.320 30.320 29.151 1.169 RESID 77 (Q): H 7.546 7.546 7.818 -0.272 RESID 78 (A): N 131.146 131.146 127.476 3.670 RESID 78 (A): HA 4.179 4.179 4.399 -0.220 RESID 78 (A): C 176.453 176.453 176.138 0.315 RESID 78 (A): CA 52.852 52.852 52.470 0.382 RESID 78 (A): CB 20.074 20.074 19.529 0.545 RESID 78 (A): H 8.730 8.730 8.691 0.039 RESID 79 (F): N 119.860 119.860 124.950 -5.090 RESID 79 (F): HA 4.453 4.453 5.116 -0.663 RESID 79 (F): C 171.834 171.834 173.365 -1.531 RESID 79 (F): CA 59.115 59.115 57.429 1.686 RESID 79 (F): CB 42.246 42.246 42.730 -0.485 RESID 79 (F): H 7.601 7.601 8.338 -0.737 RESID 80 (F): N 126.800 126.800 126.024 0.776 RESID 80 (F): HA 4.396 4.396 4.373 0.023 RESID 80 (F): C 173.169 173.169 173.198 -0.029 RESID 80 (F): CA 56.859 56.859 56.579 0.280 RESID 80 (F): CB 41.946 41.946 42.412 -0.466 RESID 80 (F): H 8.504 8.504 9.165 -0.661 RESID 81 (L): N 122.590 122.590 126.276 -3.686 RESID 81 (L): HA 4.902 4.902 4.790 0.112 RESID 81 (L): CA 53.108 53.108 53.976 -0.868 RESID 81 (L): CB 45.781 45.781 42.871 2.910 RESID 81 (L): H 8.159 8.159 7.981 0.178 RESID 82 (L): N 126.414 126.414 127.156 -0.742 RESID 82 (L): HA 4.807 4.807 4.871 -0.064 RESID 82 (L): C 174.204 174.204 175.126 -0.922 RESID 82 (L): CA 54.200 54.200 53.248 0.952 RESID 82 (L): CB 43.650 43.650 44.522 -0.872 RESID 82 (L): H 9.347 9.347 9.065 0.282 RESID 83 (V): N 123.910 123.910 124.027 -0.117 RESID 83 (V): HA 4.466 4.466 4.314 0.152 RESID 83 (V): C 175.891 175.891 176.202 -0.311 RESID 83 (V): CA 61.339 61.339 61.301 0.038 RESID 83 (V): CB 34.013 34.013 32.709 1.304 RESID 83 (V): H 8.676 8.676 8.646 0.030 RESID 84 (N): N 127.149 127.149 128.405 -1.256 RESID 84 (N): HA 4.384 4.384 4.329 0.055 RESID 84 (N): CA 54.494 54.494 54.049 0.445 RESID 84 (N): CB 37.933 37.933 37.634 0.299 RESID 84 (N): H 9.630 9.630 9.162 0.468 RESID 85 (G): N 101.905 101.905 103.813 -1.908 RESID 85 (G): C 175.112 175.112 173.511 1.601 RESID 85 (G): CA 45.624 45.624 45.560 0.063 RESID 85 (G): H 8.670 8.670 8.143 0.527 RESID 86 (H): N 117.905 117.905 120.363 -2.458 RESID 86 (H): HA 5.039 5.039 4.896 0.143 RESID 86 (H): CA 53.890 53.890 54.918 -1.028 RESID 86 (H): CB 30.888 30.888 32.581 -1.694 RESID 86 (H): H 7.927 7.927 8.042 -0.115 RESID 87 (S): N 118.646 118.646 119.615 -0.969 RESID 87 (S): HA 4.397 4.397 4.192 0.205 RESID 87 (S): C 175.275 175.275 174.473 0.802 RESID 87 (S): CA 58.414 58.414 58.350 0.064 RESID 87 (S): CB 63.772 63.772 63.507 0.265 RESID 87 (S): H 8.927 8.927 8.591 0.336 RESID 88 (M): N 126.013 126.013 124.059 1.954 RESID 88 (M): HA 4.851 4.851 4.799 0.052 RESID 88 (M): C 178.796 178.796 175.909 2.887 RESID 88 (M): CA 54.727 54.727 54.712 0.015 RESID 88 (M): CB 33.309 33.309 32.331 0.978 RESID 88 (M): H 9.088 9.088 8.862 0.226 RESID 89 (V): N 121.153 121.153 119.259 1.894 RESID 89 (V): HA 4.057 4.057 3.760 0.297 RESID 89 (V): C 176.695 176.695 176.042 0.653 RESID 89 (V): CA 63.592 63.592 65.182 -1.590 RESID 89 (V): CB 32.422 32.422 31.375 1.047 RESID 89 (V): H 8.144 8.144 7.321 0.823 RESID 90 (S): N 116.778 116.778 112.187 4.591 RESID 90 (S): HA 4.561 4.561 4.369 0.192 RESID 90 (S): C 173.898 173.898 174.752 -0.854 RESID 90 (S): CA 57.895 57.895 58.231 -0.336 RESID 90 (S): CB 63.133 63.133 63.218 -0.085 RESID 90 (S): H 8.322 8.322 7.776 0.546 RESID 91 (V): N 120.735 120.735 123.941 -3.206 RESID 91 (V): HA 4.286 4.286 4.057 0.229 RESID 91 (V): CA 62.846 62.846 62.529 0.317 RESID 91 (V): CB 32.069 32.069 31.795 0.274 RESID 91 (V): H 8.036 8.036 7.529 0.507 RESID 92 (S): N 118.146 118.146 122.043 -3.897 RESID 92 (S): HA 4.549 4.549 4.573 -0.024 RESID 92 (S): CA 57.813 57.813 57.882 -0.069 RESID 92 (S): CB 63.488 63.488 63.747 -0.259 RESID 92 (S): H 8.470 8.470 8.859 -0.389 RESID 93 (T): N 119.747 119.747 119.715 0.032 RESID 93 (T): HA 4.467 4.467 4.526 -0.059 RESID 93 (T): CA 61.005 61.005 60.305 0.700 RESID 93 (T): CB 70.592 70.592 69.504 1.088 RESID 93 (T): H 7.382 7.382 7.501 -0.119 RESID 94 (P): HA 4.424 4.424 4.423 0.001 RESID 94 (P): CA 63.060 63.060 63.441 -0.381 RESID 94 (P): CB 32.798 32.798 32.332 0.466 RESID 95 (I): N 124.894 124.894 123.827 1.067 RESID 95 (I): HA 3.984 3.984 3.849 0.135 RESID 95 (I): CA 63.963 63.963 62.355 1.608 RESID 95 (I): CB 38.200 38.200 38.228 -0.028 RESID 95 (I): H 9.358 9.358 8.707 0.651 RESID 96 (S): N 117.523 117.523 116.110 1.413 RESID 96 (S): HA 4.004 4.004 4.113 -0.109 RESID 96 (S): CA 61.700 61.700 61.831 -0.131 RESID 96 (S): CB 61.400 61.400 62.637 -1.237 RESID 96 (S): H 8.202 8.202 7.823 0.379 RESID 97 (E): N 123.657 123.657 122.129 1.528 RESID 97 (E): HA 4.282 4.282 4.209 0.073 RESID 97 (E): CA 58.700 58.700 58.852 -0.152 RESID 97 (E): CB 29.800 29.800 29.350 0.450 RESID 97 (E): H 7.301 7.301 7.819 -0.518 RESID 98 (V): N 121.907 121.907 120.091 1.816 RESID 98 (V): HA 3.797 3.797 3.697 0.100 RESID 98 (V): CA 65.949 65.949 66.479 -0.530 RESID 98 (V): CB 32.186 32.186 31.144 1.042 RESID 98 (V): H 7.410 7.410 7.665 -0.255 RESID 99 (Y): N 119.526 119.526 121.503 -1.977 RESID 99 (Y): HA 4.016 4.016 3.988 0.028 RESID 99 (Y): C 175.741 175.741 177.447 -1.706 RESID 99 (Y): CA 62.229 62.229 62.034 0.195 RESID 99 (Y): CB 38.967 38.967 38.457 0.510 RESID 99 (Y): H 9.071 9.071 8.471 0.600 RESID 100 (E): N 114.405 114.405 117.008 -2.603 RESID 100 (E): HA 3.850 3.850 3.757 0.093 RESID 100 (E): C 178.094 178.094 177.828 0.266 RESID 100 (E): CA 58.920 58.920 58.666 0.254 RESID 100 (E): CB 29.481 29.481 29.104 0.377 RESID 100 (E): H 7.342 7.342 8.288 -0.946 RESID 101 (S): N 109.656 109.656 112.468 -2.812 RESID 101 (S): HA 4.529 4.529 4.382 0.147 RESID 101 (S): C 176.681 176.681 175.868 0.813 RESID 101 (S): CA 60.313 60.313 59.972 0.341 RESID 101 (S): CB 64.703 64.703 64.233 0.470 RESID 101 (S): H 7.410 7.410 7.594 -0.184 RESID 102 (E): N 117.283 117.283 118.786 -1.503 RESID 102 (E): HA 4.721 4.721 4.717 0.004 RESID 102 (E): CA 55.592 55.592 55.320 0.272 RESID 102 (E): CB 30.564 30.564 30.564 -0.000 RESID 102 (E): H 8.500 8.500 8.202 0.298 RESID 103 (K): N 118.772 118.772 120.143 -1.371 RESID 103 (K): HA 4.179 4.179 4.446 -0.267 RESID 103 (K): C 175.032 175.032 176.521 -1.489 RESID 103 (K): CA 57.154 57.154 56.315 0.839 RESID 103 (K): CB 32.238 32.238 32.281 -0.043 RESID 103 (K): H 7.777 7.777 7.550 0.227 RESID 104 (D): N 124.024 124.024 125.628 -1.604 RESID 104 (D): HA 5.032 5.032 4.675 0.357 RESID 104 (D): C 177.548 177.548 177.929 -0.381 RESID 104 (D): CA 53.882 53.882 52.593 1.289 RESID 104 (D): CB 43.420 43.420 42.910 0.510 RESID 104 (D): H 9.030 9.030 8.826 0.204 RESID 105 (E): N 125.669 125.669 120.466 5.203 RESID 105 (E): HA 4.179 4.179 4.120 0.059 RESID 105 (E): CA 59.526 59.526 59.199 0.327 RESID 105 (E): CB 30.036 30.036 29.759 0.277 RESID 105 (E): H 8.894 8.894 8.921 -0.027 RESID 106 (D): N 119.257 119.257 115.368 3.889 RESID 106 (D): HA 4.180 4.180 4.431 -0.251 RESID 106 (D): C 176.018 176.018 176.965 -0.947 RESID 106 (D): CA 54.750 54.750 53.952 0.798 RESID 106 (D): CB 40.250 40.250 39.733 0.517 RESID 106 (D): H 9.838 9.838 8.223 1.615 RESID 107 (G): N 106.307 106.307 107.184 -0.877 RESID 107 (G): CA 45.125 45.125 45.158 -0.033 RESID 107 (G): H 7.945 7.945 7.984 -0.039 RESID 108 (F): N 124.389 124.389 120.785 3.604 RESID 108 (F): HA 4.670 4.670 4.411 0.259 RESID 108 (F): C 179.501 179.501 175.666 3.835 RESID 108 (F): CA 60.288 60.288 59.540 0.748 RESID 108 (F): CB 40.506 40.506 40.047 0.459 RESID 108 (F): H 9.739 9.739 8.574 1.165 RESID 109 (L): N 120.814 120.814 126.321 -5.507 RESID 109 (L): HA 5.038 5.038 4.536 0.502 RESID 109 (L): CA 53.479 53.479 54.469 -0.990 RESID 109 (L): CB 45.197 45.197 42.458 2.739 RESID 109 (L): H 7.968 7.968 9.023 -1.055 RESID 110 (Y): N 127.403 127.403 129.982 -2.579 RESID 110 (Y): HA 4.907 4.907 4.781 0.126 RESID 110 (Y): CA 59.259 59.259 56.748 2.511 RESID 110 (Y): CB 39.469 39.469 39.945 -0.476 RESID 110 (Y): H 9.349 9.349 8.247 1.102 RESID 111 (M): N 120.344 120.344 126.405 -6.061 RESID 111 (M): HA 5.543 5.543 5.255 0.288 RESID 111 (M): CA 54.341 54.341 53.131 1.210 RESID 111 (M): CB 36.894 36.894 37.103 -0.209 RESID 111 (M): H 9.575 9.575 8.782 0.793 RESID 112 (V): N 121.026 121.026 115.981 5.045 RESID 112 (V): HA 5.938 5.938 5.149 0.789 RESID 112 (V): C 176.696 176.696 173.514 3.182 RESID 112 (V): CA 59.068 59.068 59.652 -0.584 RESID 112 (V): CB 36.180 36.180 35.657 0.523 RESID 112 (V): H 8.730 8.730 8.911 -0.181 RESID 113 (Y): N 119.995 119.995 125.965 -5.970 RESID 113 (Y): HA 6.143 6.143 5.515 0.628 RESID 113 (Y): C 173.533 173.533 173.534 -0.001 RESID 113 (Y): CA 54.165 54.165 55.003 -0.838 RESID 113 (Y): CB 43.667 43.667 40.661 3.006 RESID 113 (Y): H 8.172 8.172 9.189 -1.017 RESID 114 (A): N 120.454 120.454 130.306 -9.852 RESID 114 (A): HA 4.750 4.750 5.297 -0.547 RESID 114 (A): C 176.007 176.007 176.337 -0.330 RESID 114 (A): CA 51.356 51.356 50.247 1.109 RESID 114 (A): CB 24.623 24.623 22.383 2.240 RESID 114 (A): H 8.499 8.499 9.191 -0.692 RESID 115 (S): N 115.279 115.279 114.109 1.170 RESID 115 (S): HA 4.505 4.505 4.839 -0.334 RESID 115 (S): C 172.860 172.860 174.793 -1.933 RESID 115 (S): CA 58.837 58.837 59.101 -0.264 RESID 115 (S): CB 63.798 63.798 63.970 -0.172 RESID 115 (S): H 9.823 9.823 9.265 0.558 RESID 116 (Q): N 117.398 117.398 118.717 -1.319 RESID 116 (Q): HA 4.453 4.453 3.791 0.662 RESID 116 (Q): C 173.181 173.181 173.362 -0.181 RESID 116 (Q): CA 54.024 54.024 54.130 -0.106 RESID 116 (Q): CB 32.179 32.179 30.085 2.094 RESID 116 (Q): H 7.165 7.165 7.197 -0.032 RESID 117 (E): N 118.885 118.885 120.580 -1.695 RESID 117 (E): HA 3.224 3.224 3.830 -0.606 RESID 117 (E): C 175.451 175.451 176.448 -0.997 RESID 117 (E): CA 56.917 56.917 57.623 -0.706 RESID 117 (E): CB 30.206 30.206 29.872 0.334 RESID 117 (E): H 7.873 7.873 7.704 0.169 RESID 118 (T): N 110.883 110.883 109.242 1.641 RESID 118 (T): HA 4.074 4.074 4.188 -0.114 RESID 118 (T): C 173.234 173.234 173.178 0.056 RESID 118 (T): CA 60.300 60.300 60.506 -0.206 RESID 118 (T): CB 70.118 70.118 69.673 0.445 RESID 118 (T): H 6.988 6.988 7.074 -0.086 RESID 119 (F): N 122.773 122.773 121.695 1.078 RESID 119 (F): HA 4.397 4.397 4.489 -0.092 RESID 119 (F): C 175.045 175.045 176.426 -1.381 RESID 119 (F): CA 56.810 56.810 58.239 -1.429 RESID 119 (F): CB 39.349 39.349 39.440 -0.091 RESID 119 (F): H 8.122 8.122 8.598 -0.476 N HA C CA CB H RESID 3 (S): 1.108 0.064 -0.815 -0.676 0.607 0.310 RESID 4 (E): -1.707 0.428 0.437 -2.226 1.122 -0.484 RESID 5 (K): 2.253 0.123 1.185 -0.183 1.755 0.132 RESID 6 (T): 3.363 0.169 -0.816 -0.285 0.238 0.428 RESID 7 (F): 6.899 -0.441 ----- 3.827 1.370 1.670 RESID 8 (K): -5.671 -0.501 ----- 2.433 2.340 1.603 RESID 9 (Q): -3.586 0.045 -3.880 -1.224 0.995 -0.198 RESID 10 (R): 2.348 -0.261 ----- 1.123 -0.865 -0.128 RESID 11 (R): -1.945 0.091 ----- -1.740 2.228 -1.194 RESID 12 (T): -0.692 -0.285 -0.478 1.625 0.354 0.628 RESID 13 (F): 1.343 -0.069 -0.625 0.372 0.718 0.244 RESID 14 (E): -0.316 -0.013 ----- 0.530 0.186 0.012 RESID 15 (Q): 1.081 -0.074 -3.328 0.230 0.679 0.166 RESID 16 (R): 2.921 -0.072 ----- 4.617 1.554 0.372 RESID 17 (V): -2.786 0.135 -4.034 -0.845 0.818 0.232 RESID 18 (E): 0.189 0.338 -3.143 -1.373 0.071 -0.807 RESID 19 (D): 0.597 0.035 -1.734 -0.490 1.432 -0.338 RESID 20 (V): -0.055 -0.115 -3.744 -0.659 -0.311 -0.124 RESID 21 (R): 0.305 -0.226 ----- 1.238 0.435 -0.034 RESID 22 (L): -0.889 0.107 -1.667 -0.429 0.351 -0.026 RESID 23 (I): 3.582 0.365 -1.603 -2.911 0.266 0.142 RESID 24 (R): 2.051 -0.031 ----- -0.145 -0.804 0.417 RESID 25 (E): -1.069 -0.029 ----- -0.206 0.148 -0.365 RESID 26 (Q): 0.454 -0.269 -0.392 0.481 0.683 -0.588 RESID 27 (H): -1.870 -0.161 ----- -0.030 -0.741 0.292 RESID 28 (P): ----- 0.078 ----- 0.429 0.414 ----- RESID 29 (T): 0.559 0.523 -1.582 -2.647 -0.480 -0.743 RESID 30 (K): -2.243 -0.051 -0.627 -0.740 0.021 -0.341 RESID 31 (I): -0.465 0.011 ----- -2.392 1.112 0.288 RESID 32 (P): ----- 0.356 -1.171 -0.447 -0.374 ----- RESID 33 (V): -0.253 0.031 ----- -1.654 -0.088 0.089 RESID 34 (I): 2.720 0.010 ----- -3.673 -4.778 -0.644 RESID 35 (I): -1.639 -0.198 2.556 1.241 -2.386 -0.402 RESID 36 (E): -4.902 -0.096 -1.580 0.179 1.347 -0.150 RESID 37 (R): -5.122 -1.364 0.521 -0.596 1.725 -0.055 RESID 38 (Y): 1.160 -0.072 ----- -0.875 0.204 0.144 RESID 39 (K): 2.617 0.038 ----- 0.470 -0.178 -0.233 RESID 40 (G): 2.227 ----- -0.746 0.308 ----- -0.819 RESID 41 (E): 2.958 -0.264 1.160 0.054 -0.797 0.005 RESID 42 (K): -1.869 0.214 0.407 -0.307 2.585 0.398 RESID 43 (Q): 0.144 0.365 0.499 -0.310 1.397 0.811 RESID 44 (L): -0.434 0.179 ----- -0.186 2.427 0.671 RESID 45 (P): ----- 0.217 ----- -0.758 0.538 ----- RESID 46 (V): -5.362 -0.321 -2.534 0.452 2.851 -0.102 RESID 47 (L): 3.172 0.191 ----- -0.756 1.911 0.389 RESID 48 (D): 1.153 -0.369 ----- 2.107 1.536 -0.055 RESID 49 (K): -1.068 0.035 3.865 -1.454 -0.009 -0.643 RESID 50 (T): 2.750 -0.133 ----- 1.629 0.327 -0.057 RESID 51 (K): -0.409 -0.460 ----- -0.168 -2.724 -0.058 RESID 52 (F): 1.263 0.722 ----- -0.520 -0.117 0.319 RESID 53 (L): -3.979 -0.083 0.395 -1.429 1.072 -0.140 RESID 54 (V): -1.024 0.277 ----- -0.113 2.244 0.187 RESID 55 (P): ----- -0.292 -1.382 1.754 0.587 ----- RESID 56 (D): -1.933 -0.296 ----- -0.532 0.120 -0.217 RESID 57 (H): -1.073 0.262 -1.368 -1.295 0.473 -0.470 RESID 58 (V): 1.492 -0.053 2.035 -0.102 0.197 -0.648 RESID 59 (N): -0.350 0.192 -0.959 -0.900 0.211 0.575 RESID 60 (M): -2.241 0.251 ----- -0.906 -2.385 -0.479 RESID 61 (S): 0.209 0.085 2.289 -0.020 -0.284 0.422 RESID 62 (E): 1.115 -0.072 -1.993 -0.213 0.326 -0.515 RESID 63 (L): 0.046 -0.005 -0.468 -0.244 -0.204 0.057 RESID 64 (I): -0.268 -0.149 ----- 0.622 0.521 0.083 RESID 65 (K): -1.178 -0.268 -5.156 0.635 -0.152 -0.520 RESID 66 (I): -0.678 -0.231 -1.195 1.222 0.420 0.108 RESID 67 (I): 0.701 -0.175 0.133 -0.146 -0.437 0.064 RESID 68 (R): -1.003 -0.203 -5.320 0.701 0.395 -0.140 RESID 69 (R): -0.534 0.065 -6.926 0.512 0.192 -0.272 RESID 70 (R): 3.420 -0.074 0.069 0.097 0.315 -0.018 RESID 71 (L): 0.905 -0.035 ----- 0.290 1.535 -0.254 RESID 72 (Q): 2.639 -0.094 0.380 -0.016 0.079 0.274 RESID 73 (L): -4.482 -0.113 2.177 0.487 1.295 -0.133 RESID 74 (N): -2.473 0.110 -2.481 -0.601 0.304 0.808 RESID 75 (A): 0.799 -0.117 -0.248 0.235 -0.028 0.034 RESID 76 (N): -1.598 -0.072 -0.174 -0.395 0.239 0.159 RESID 77 (Q): 1.440 -0.185 -0.225 0.814 1.169 -0.272 RESID 78 (A): 3.670 -0.220 0.315 0.382 0.545 0.039 RESID 79 (F): -5.090 -0.663 -1.531 1.686 -0.485 -0.737 RESID 80 (F): 0.776 0.023 -0.029 0.280 -0.466 -0.661 RESID 81 (L): -3.686 0.112 ----- -0.868 2.910 0.178 RESID 82 (L): -0.742 -0.064 -0.922 0.952 -0.872 0.282 RESID 83 (V): -0.117 0.152 -0.311 0.038 1.304 0.030 RESID 84 (N): -1.256 0.055 ----- 0.445 0.299 0.468 RESID 85 (G): -1.908 ----- 1.601 0.063 ----- 0.527 RESID 86 (H): -2.458 0.143 ----- -1.028 -1.694 -0.115 RESID 87 (S): -0.969 0.205 0.802 0.064 0.265 0.336 RESID 88 (M): 1.954 0.052 2.887 0.015 0.978 0.226 RESID 89 (V): 1.894 0.297 0.653 -1.590 1.047 0.823 RESID 90 (S): 4.591 0.192 -0.854 -0.336 -0.085 0.546 RESID 91 (V): -3.206 0.229 ----- 0.317 0.274 0.507 RESID 92 (S): -3.897 -0.024 ----- -0.069 -0.259 -0.389 RESID 93 (T): 0.032 -0.059 ----- 0.700 1.088 -0.119 RESID 94 (P): ----- 0.001 ----- -0.381 0.466 ----- RESID 95 (I): 1.067 0.135 ----- 1.608 -0.028 0.651 RESID 96 (S): 1.413 -0.109 ----- -0.131 -1.237 0.379 RESID 97 (E): 1.528 0.073 ----- -0.152 0.450 -0.518 RESID 98 (V): 1.816 0.100 ----- -0.530 1.042 -0.255 RESID 99 (Y): -1.977 0.028 -1.706 0.195 0.510 0.600 RESID 100 (E): -2.603 0.093 0.266 0.254 0.377 -0.946 RESID 101 (S): -2.812 0.147 0.813 0.341 0.470 -0.184 RESID 102 (E): -1.503 0.004 ----- 0.272 -0.000 0.298 RESID 103 (K): -1.371 -0.267 -1.489 0.839 -0.043 0.227 RESID 104 (D): -1.604 0.357 -0.381 1.289 0.510 0.204 RESID 105 (E): 5.203 0.059 ----- 0.327 0.277 -0.027 RESID 106 (D): 3.889 -0.251 -0.947 0.798 0.517 1.615 RESID 107 (G): -0.877 ----- ----- -0.033 ----- -0.039 RESID 108 (F): 3.604 0.259 3.835 0.748 0.459 1.165 RESID 109 (L): -5.507 0.502 ----- -0.990 2.739 -1.055 RESID 110 (Y): -2.579 0.126 ----- 2.511 -0.476 1.102 RESID 111 (M): -6.061 0.288 ----- 1.210 -0.209 0.793 RESID 112 (V): 5.045 0.789 3.182 -0.584 0.523 -0.181 RESID 113 (Y): -5.970 0.628 -0.001 -0.838 3.006 -1.017 RESID 114 (A): -9.852 -0.547 -0.330 1.109 2.240 -0.692 RESID 115 (S): 1.170 -0.334 -1.933 -0.264 -0.172 0.558 RESID 116 (Q): -1.319 0.662 -0.181 -0.106 2.094 -0.032 RESID 117 (E): -1.695 -0.606 -0.997 -0.706 0.334 0.169 RESID 118 (T): 1.641 -0.114 0.056 -0.206 0.445 -0.086 RESID 119 (F): 1.078 -0.092 -1.381 -1.429 -0.091 -0.476 DATA CS_STAT_INFO N RMS: 2.746 ppm Count: 112 Average Difference: 0.302 +/- 2.742 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 121 Average Difference: -0.009 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 2.042 ppm Count: 73 Average Difference: 0.582 +/- 1.970 ppm DATA CS_STAT_INFO CA RMS: 1.155 ppm Count: 118 Average Difference: 0.006 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 115 Average Difference: -0.429 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 112 Average Difference: -0.036 +/- 0.530 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 4.850 -0.426 RESID 2 (P): C 176.917 176.917 177.938 -1.021 RESID 2 (P): CA 63.418 63.418 64.155 -0.737 RESID 2 (P): CB 32.160 32.160 32.252 -0.092 RESID 3 (S): N 116.273 116.273 113.493 2.780 RESID 3 (S): HA 4.389 4.389 4.276 0.113 RESID 3 (S): C 174.762 174.762 174.811 -0.049 RESID 3 (S): CA 58.472 58.472 59.991 -1.519 RESID 3 (S): CB 63.913 63.913 63.396 0.517 RESID 3 (S): H 8.366 8.366 8.151 0.215 RESID 4 (E): N 123.959 123.959 119.701 4.258 RESID 4 (E): HA 4.289 4.289 4.587 -0.298 RESID 4 (E): C 176.545 176.545 175.038 1.507 RESID 4 (E): CA 56.785 56.785 55.542 1.242 RESID 4 (E): CB 30.200 30.200 31.429 -1.229 RESID 4 (E): H 8.513 8.513 7.846 0.667 RESID 5 (K): N 122.165 122.165 119.852 2.313 RESID 5 (K): HA 4.508 4.508 4.091 0.417 RESID 5 (K): C 177.178 177.178 175.270 1.908 RESID 5 (K): CA 56.000 56.000 56.728 -0.728 RESID 5 (K): CB 34.758 34.758 32.543 2.215 RESID 5 (K): H 8.198 8.198 8.496 -0.298 RESID 6 (T): N 115.586 115.586 111.275 4.311 RESID 6 (T): HA 4.426 4.426 4.423 0.003 RESID 6 (T): C 175.570 175.570 174.808 0.762 RESID 6 (T): CA 61.120 61.120 62.419 -1.298 RESID 6 (T): CB 69.871 69.871 70.053 -0.182 RESID 6 (T): H 8.423 8.423 8.032 0.391 RESID 7 (F): N 126.100 126.100 123.628 2.472 RESID 7 (F): HA 3.935 3.935 4.228 -0.293 RESID 7 (F): CA 63.687 63.687 60.749 2.938 RESID 7 (F): CB 39.656 39.656 39.672 -0.016 RESID 7 (F): H 10.276 10.276 9.517 0.759 RESID 8 (K): N 115.026 115.026 121.226 -6.200 RESID 8 (K): HA 3.800 3.800 3.847 -0.047 RESID 8 (K): CA 59.944 59.944 58.172 1.772 RESID 8 (K): CB 33.852 33.852 31.792 2.060 RESID 8 (K): H 8.707 8.707 8.155 0.552 RESID 9 (Q): N 113.774 113.774 117.001 -3.227 RESID 9 (Q): HA 4.178 4.178 4.086 0.092 RESID 9 (Q): C 173.193 173.193 177.568 -4.375 RESID 9 (Q): CA 56.741 56.741 58.045 -1.304 RESID 9 (Q): CB 30.065 30.065 28.924 1.141 RESID 9 (Q): H 7.343 7.343 7.829 -0.486 RESID 10 (R): N 119.156 119.156 118.875 0.281 RESID 10 (R): HA 4.248 4.248 4.219 0.029 RESID 10 (R): CA 57.555 57.555 57.015 0.540 RESID 10 (R): CB 31.771 31.771 31.720 0.051 RESID 10 (R): H 7.912 7.912 7.488 0.424 RESID 11 (R): N 120.777 120.777 119.743 1.034 RESID 11 (R): HA 4.685 4.685 4.566 0.118 RESID 11 (R): CA 53.161 53.161 53.787 -0.626 RESID 11 (R): CB 32.773 32.773 31.267 1.506 RESID 11 (R): H 7.341 7.341 7.861 -0.520 RESID 12 (T): N 116.696 116.696 115.837 0.859 RESID 12 (T): HA 4.358 4.358 4.402 -0.044 RESID 12 (T): C 175.056 175.056 175.816 -0.760 RESID 12 (T): CA 61.795 61.795 60.431 1.364 RESID 12 (T): CB 71.050 71.050 70.158 0.892 RESID 12 (T): H 8.855 8.855 8.322 0.533 RESID 13 (F): N 123.894 123.894 122.438 1.456 RESID 13 (F): HA 4.043 4.043 4.084 -0.041 RESID 13 (F): C 176.234 176.234 176.470 -0.236 RESID 13 (F): CA 62.947 62.947 62.716 0.231 RESID 13 (F): CB 39.571 39.571 39.408 0.163 RESID 13 (F): H 9.221 9.221 8.731 0.490 RESID 14 (E): N 116.516 116.516 116.702 -0.186 RESID 14 (E): HA 3.812 3.812 3.661 0.151 RESID 14 (E): CA 60.699 60.699 59.320 1.379 RESID 14 (E): CB 28.943 28.943 28.905 0.038 RESID 14 (E): H 9.002 9.002 8.833 0.169 RESID 15 (Q): N 119.291 119.291 117.861 1.430 RESID 15 (Q): HA 4.024 4.024 4.101 -0.077 RESID 15 (Q): C 175.263 175.263 178.294 -3.031 RESID 15 (Q): CA 58.800 58.800 57.914 0.886 RESID 15 (Q): CB 29.300 29.300 28.113 1.187 RESID 15 (Q): H 7.706 7.706 7.698 0.008 RESID 16 (R): N 122.883 122.883 120.762 2.121 RESID 16 (R): HA 4.235 4.235 4.067 0.168 RESID 16 (R): CA 61.660 61.660 58.668 2.992 RESID 16 (R): CB 30.877 30.877 29.680 1.197 RESID 16 (R): H 8.567 8.567 8.382 0.185 RESID 17 (V): N 118.523 118.523 119.681 -1.158 RESID 17 (V): HA 3.865 3.865 3.697 0.168 RESID 17 (V): C 174.213 174.213 178.306 -4.093 RESID 17 (V): CA 65.550 65.550 66.576 -1.026 RESID 17 (V): CB 32.171 32.171 31.533 0.638 RESID 17 (V): H 8.430 8.430 8.391 0.039 RESID 18 (E): N 120.170 120.170 119.831 0.339 RESID 18 (E): HA 4.212 4.212 3.987 0.225 RESID 18 (E): C 175.758 175.758 178.560 -2.802 RESID 18 (E): CA 58.488 58.488 59.402 -0.914 RESID 18 (E): CB 29.360 29.360 29.125 0.235 RESID 18 (E): H 7.423 7.423 7.671 -0.248 RESID 19 (D): N 121.273 121.273 120.069 1.204 RESID 19 (D): HA 4.384 4.384 4.363 0.021 RESID 19 (D): C 177.016 177.016 178.690 -1.674 RESID 19 (D): CA 56.900 56.900 58.069 -1.169 RESID 19 (D): CB 41.884 41.884 40.598 1.286 RESID 19 (D): H 7.955 7.955 8.450 -0.495 RESID 20 (V): N 119.523 119.523 117.636 1.887 RESID 20 (V): HA 3.232 3.232 3.884 -0.652 RESID 20 (V): C 173.876 173.876 177.683 -3.807 RESID 20 (V): CA 66.128 66.128 66.337 -0.209 RESID 20 (V): CB 31.099 31.099 31.191 -0.092 RESID 20 (V): H 7.818 7.818 8.301 -0.483 RESID 21 (R): N 120.310 120.310 121.463 -1.153 RESID 21 (R): HA 3.803 3.803 4.066 -0.263 RESID 21 (R): CA 59.934 59.934 59.904 0.030 RESID 21 (R): CB 30.076 30.076 30.214 -0.138 RESID 21 (R): H 8.037 8.037 7.898 0.139 RESID 22 (L): N 118.660 118.660 120.410 -1.750 RESID 22 (L): HA 4.094 4.094 3.932 0.162 RESID 22 (L): C 177.626 177.626 178.844 -1.218 RESID 22 (L): CA 57.738 57.738 58.388 -0.650 RESID 22 (L): CB 42.222 42.222 41.862 0.360 RESID 22 (L): H 8.050 8.050 8.601 -0.551 RESID 23 (I): N 122.825 122.825 118.939 3.886 RESID 23 (I): HA 4.122 4.122 3.731 0.391 RESID 23 (I): C 176.226 176.226 178.183 -1.957 RESID 23 (I): CA 61.243 61.243 63.719 -2.476 RESID 23 (I): CB 38.268 38.268 36.711 1.557 RESID 23 (I): H 8.390 8.390 8.501 -0.111 RESID 24 (R): N 122.365 122.365 120.702 1.663 RESID 24 (R): HA 4.017 4.017 4.030 -0.013 RESID 24 (R): CA 57.684 57.684 58.529 -0.845 RESID 24 (R): CB 28.817 28.817 29.758 -0.941 RESID 24 (R): H 8.540 8.540 8.376 0.164 RESID 25 (E): N 118.383 118.383 118.549 -0.166 RESID 25 (E): HA 4.044 4.044 4.106 -0.062 RESID 25 (E): CA 58.680 58.680 58.486 0.194 RESID 25 (E): CB 29.850 29.850 29.308 0.542 RESID 25 (E): H 7.287 7.287 8.070 -0.783 RESID 26 (Q): N 117.165 117.165 117.795 -0.630 RESID 26 (Q): HA 3.948 3.948 3.986 -0.038 RESID 26 (Q): C 176.221 176.221 177.012 -0.791 RESID 26 (Q): CA 57.638 57.638 58.026 -0.388 RESID 26 (Q): CB 30.320 30.320 29.478 0.842 RESID 26 (Q): H 7.423 7.423 8.021 -0.598 RESID 27 (H): N 117.140 117.140 115.378 1.762 RESID 27 (H): HA 4.866 4.866 4.995 -0.129 RESID 27 (H): CA 53.305 53.305 52.379 0.926 RESID 27 (H): CB 30.917 30.917 29.287 1.630 RESID 27 (H): H 8.254 8.254 8.171 0.083 RESID 28 (P): HA 4.609 4.609 4.433 0.176 RESID 28 (P): CA 64.881 64.881 65.187 -0.306 RESID 28 (P): CB 32.554 32.554 32.139 0.415 RESID 29 (T): N 107.339 107.339 106.055 1.284 RESID 29 (T): HA 4.644 4.644 4.187 0.457 RESID 29 (T): C 172.933 172.933 174.127 -1.194 RESID 29 (T): CA 60.600 60.600 62.142 -1.542 RESID 29 (T): CB 68.520 68.520 68.613 -0.093 RESID 29 (T): H 7.764 7.764 8.285 -0.521 RESID 30 (K): N 118.273 118.273 121.958 -3.685 RESID 30 (K): HA 4.926 4.926 4.897 0.029 RESID 30 (K): C 175.010 175.010 175.650 -0.640 RESID 30 (K): CA 53.740 53.740 55.486 -1.746 RESID 30 (K): CB 36.445 36.445 34.434 2.011 RESID 30 (K): H 7.478 7.478 7.713 -0.235 RESID 31 (I): N 123.498 123.498 123.330 0.168 RESID 31 (I): HA 4.139 4.139 4.312 -0.173 RESID 31 (I): CA 54.669 54.669 56.491 -1.822 RESID 31 (I): CB 38.427 38.427 37.443 0.984 RESID 31 (I): H 9.235 9.235 8.836 0.399 RESID 32 (P): HA 5.212 5.212 4.713 0.499 RESID 32 (P): C 174.832 174.832 175.818 -0.986 RESID 32 (P): CA 61.678 61.678 62.344 -0.666 RESID 32 (P): CB 30.993 30.993 32.002 -1.009 RESID 33 (V): N 124.964 124.964 125.443 -0.479 RESID 33 (V): HA 5.234 5.234 4.916 0.318 RESID 33 (V): CA 59.611 59.611 61.173 -1.562 RESID 33 (V): CB 35.711 35.711 35.628 0.083 RESID 33 (V): H 9.289 9.289 9.082 0.207 RESID 34 (I): N 127.908 127.908 126.048 1.860 RESID 34 (I): HA 4.742 4.742 4.446 0.296 RESID 34 (I): CA 56.330 56.330 58.814 -2.484 RESID 34 (I): CB 36.629 36.629 38.410 -1.781 RESID 34 (I): H 8.594 8.594 9.053 -0.459 RESID 35 (I): N 125.405 125.405 127.185 -1.780 RESID 35 (I): HA 4.879 4.879 5.501 -0.622 RESID 35 (I): C 176.126 176.126 174.027 2.099 RESID 35 (I): CA 60.923 60.923 59.512 1.411 RESID 35 (I): CB 38.968 38.968 41.750 -2.782 RESID 35 (I): H 8.545 8.545 8.390 0.155 RESID 36 (E): N 124.153 124.153 126.990 -2.837 RESID 36 (E): HA 4.789 4.789 4.986 -0.197 RESID 36 (E): C 173.645 173.645 175.251 -1.606 RESID 36 (E): CA 54.282 54.282 54.330 -0.048 RESID 36 (E): CB 35.401 35.401 34.648 0.753 RESID 36 (E): H 8.363 8.363 8.458 -0.095 RESID 37 (R): N 123.957 123.957 124.600 -0.643 RESID 37 (R): HA 2.804 2.804 3.402 -0.598 RESID 37 (R): C 176.456 176.456 176.268 0.188 RESID 37 (R): CA 56.120 56.120 56.228 -0.108 RESID 37 (R): CB 31.500 31.500 30.576 0.924 RESID 37 (R): H 8.853 8.853 8.596 0.257 RESID 38 (Y): N 129.636 129.636 126.450 3.186 RESID 38 (Y): HA 4.311 4.311 4.210 0.101 RESID 38 (Y): CA 57.907 57.907 59.314 -1.407 RESID 38 (Y): CB 39.567 39.567 39.515 0.052 RESID 38 (Y): H 8.663 8.663 8.358 0.305 RESID 39 (K): N 130.772 130.772 127.413 3.359 RESID 39 (K): HA 3.848 3.848 3.681 0.167 RESID 39 (K): CA 58.986 58.986 59.106 -0.120 RESID 39 (K): CB 31.777 31.777 31.778 -0.001 RESID 39 (K): H 8.389 8.389 8.156 0.233 RESID 40 (G): N 106.013 106.013 101.589 4.424 RESID 40 (G): C 173.407 173.407 174.330 -0.923 RESID 40 (G): CA 44.796 44.796 44.764 0.032 RESID 40 (G): H 5.643 5.643 6.539 -0.896 RESID 41 (E): N 123.519 123.519 120.156 3.363 RESID 41 (E): HA 4.265 4.265 4.487 -0.222 RESID 41 (E): C 176.231 176.231 175.980 0.251 RESID 41 (E): CA 56.365 56.365 55.661 0.704 RESID 41 (E): CB 31.077 31.077 30.680 0.397 RESID 41 (E): H 7.464 7.464 7.073 0.391 RESID 42 (K): N 124.405 124.405 127.312 -2.907 RESID 42 (K): HA 4.669 4.669 4.357 0.312 RESID 42 (K): C 177.170 177.170 176.330 0.840 RESID 42 (K): CA 55.750 55.750 55.361 0.389 RESID 42 (K): CB 34.929 34.929 30.217 4.712 RESID 42 (K): H 8.895 8.895 8.584 0.311 RESID 43 (Q): N 119.903 119.903 119.542 0.361 RESID 43 (Q): HA 4.541 4.541 4.174 0.367 RESID 43 (Q): C 177.260 177.260 176.750 0.510 RESID 43 (Q): CA 57.566 57.566 57.371 0.195 RESID 43 (Q): CB 30.620 30.620 29.252 1.368 RESID 43 (Q): H 8.459 8.459 7.764 0.695 RESID 44 (L): N 121.272 121.272 121.423 -0.151 RESID 44 (L): HA 4.726 4.726 4.514 0.212 RESID 44 (L): CA 53.165 53.165 53.238 -0.073 RESID 44 (L): CB 43.444 43.444 41.984 1.460 RESID 44 (L): H 9.002 9.002 8.311 0.691 RESID 45 (P): HA 4.722 4.722 4.396 0.326 RESID 45 (P): CA 62.169 62.169 62.606 -0.437 RESID 45 (P): CB 32.722 32.722 32.252 0.470 RESID 46 (V): N 118.403 118.403 120.881 -2.478 RESID 46 (V): HA 4.009 4.009 4.016 -0.007 RESID 46 (V): C 173.416 173.416 175.996 -2.580 RESID 46 (V): CA 62.413 62.413 62.644 -0.231 RESID 46 (V): CB 33.087 33.087 30.189 2.898 RESID 46 (V): H 8.349 8.349 8.334 0.015 RESID 47 (L): N 128.653 128.653 124.852 3.801 RESID 47 (L): HA 4.452 4.452 4.381 0.071 RESID 47 (L): CA 54.758 54.758 54.876 -0.118 RESID 47 (L): CB 44.076 44.076 42.782 1.294 RESID 47 (L): H 8.064 8.064 7.862 0.202 RESID 48 (D): N 121.042 121.042 120.022 1.020 RESID 48 (D): HA 4.347 4.347 4.719 -0.372 RESID 48 (D): CA 55.600 55.600 53.066 2.534 RESID 48 (D): CB 40.407 40.407 38.982 1.425 RESID 48 (D): H 8.649 8.649 8.723 -0.074 RESID 49 (K): N 118.877 118.877 119.540 -0.663 RESID 49 (K): HA 4.541 4.541 4.505 0.036 RESID 49 (K): C 179.744 179.744 176.149 3.595 RESID 49 (K): CA 54.099 54.099 55.645 -1.546 RESID 49 (K): CB 35.378 35.378 34.437 0.941 RESID 49 (K): H 7.287 7.287 7.802 -0.515 RESID 50 (T): N 114.691 114.691 113.306 1.385 RESID 50 (T): HA 4.628 4.628 4.749 -0.121 RESID 50 (T): CA 63.920 63.920 61.560 2.360 RESID 50 (T): CB 71.365 71.365 71.344 0.021 RESID 50 (T): H 8.064 8.064 8.317 -0.253 RESID 51 (K): N 120.273 120.273 121.408 -1.135 RESID 51 (K): HA 4.570 4.570 4.690 -0.120 RESID 51 (K): CA 54.997 54.997 55.627 -0.630 RESID 51 (K): CB 32.700 32.700 34.674 -1.974 RESID 51 (K): H 7.192 7.192 7.138 0.054 RESID 52 (F): N 121.816 121.816 120.197 1.619 RESID 52 (F): HA 5.503 5.503 4.751 0.752 RESID 52 (F): CA 56.104 56.104 56.766 -0.662 RESID 52 (F): CB 43.188 43.188 43.903 -0.715 RESID 52 (F): H 9.466 9.466 8.833 0.633 RESID 53 (L): N 120.846 120.846 121.749 -0.903 RESID 53 (L): HA 5.135 5.135 5.566 -0.431 RESID 53 (L): C 175.042 175.042 175.792 -0.750 RESID 53 (L): CA 52.916 52.916 53.391 -0.475 RESID 53 (L): CB 45.242 45.242 44.989 0.253 RESID 53 (L): H 8.608 8.608 8.560 0.048 RESID 54 (V): N 123.773 123.773 121.563 2.210 RESID 54 (V): HA 4.755 4.755 4.573 0.182 RESID 54 (V): CA 58.622 58.622 59.118 -0.496 RESID 54 (V): CB 35.150 35.150 35.145 0.005 RESID 54 (V): H 8.801 8.801 8.693 0.108 RESID 55 (P): HA 4.435 4.435 4.627 -0.192 RESID 55 (P): C 176.427 176.427 178.072 -1.645 RESID 55 (P): CA 64.298 64.298 62.822 1.476 RESID 55 (P): CB 32.822 32.822 32.052 0.770 RESID 56 (D): N 121.214 121.214 124.864 -3.650 RESID 56 (D): HA 3.880 3.880 4.215 -0.335 RESID 56 (D): CA 56.742 56.742 57.869 -1.127 RESID 56 (D): CB 40.481 40.481 40.026 0.455 RESID 56 (D): H 8.336 8.336 8.873 -0.537 RESID 57 (H): N 114.277 114.277 118.107 -3.830 RESID 57 (H): HA 4.772 4.772 4.537 0.235 RESID 57 (H): C 174.806 174.806 175.754 -0.948 RESID 57 (H): CA 55.688 55.688 56.933 -1.245 RESID 57 (H): CB 30.450 30.450 29.686 0.764 RESID 57 (H): H 7.464 7.464 8.330 -0.866 RESID 58 (V): N 123.531 123.531 122.386 1.145 RESID 58 (V): HA 3.909 3.909 3.949 -0.040 RESID 58 (V): C 177.148 177.148 174.949 2.199 RESID 58 (V): CA 62.900 62.900 63.767 -0.867 RESID 58 (V): CB 32.320 32.320 32.018 0.302 RESID 58 (V): H 7.261 7.261 7.815 -0.554 RESID 59 (N): N 124.147 124.147 126.392 -2.245 RESID 59 (N): HA 5.174 5.174 4.895 0.279 RESID 59 (N): C 175.176 175.176 176.948 -1.772 RESID 59 (N): CA 51.374 51.374 54.130 -2.756 RESID 59 (N): CB 40.038 40.038 39.253 0.785 RESID 59 (N): H 8.819 8.819 8.558 0.261 RESID 60 (M): N 117.583 117.583 122.443 -4.860 RESID 60 (M): HA 4.425 4.425 4.110 0.315 RESID 60 (M): CA 57.271 57.271 57.801 -0.530 RESID 60 (M): CB 30.063 30.063 31.435 -1.372 RESID 60 (M): H 8.023 8.023 8.765 -0.742 RESID 61 (S): N 115.027 115.027 114.404 0.623 RESID 61 (S): HA 4.138 4.138 4.249 -0.111 RESID 61 (S): C 178.809 178.809 176.875 1.934 RESID 61 (S): CA 61.553 61.553 61.155 0.398 RESID 61 (S): CB 62.581 62.581 62.844 -0.263 RESID 61 (S): H 8.350 8.350 8.278 0.072 RESID 62 (E): N 123.657 123.657 123.183 0.474 RESID 62 (E): HA 3.979 3.979 4.107 -0.128 RESID 62 (E): C 176.456 176.456 178.325 -1.869 RESID 62 (E): CA 58.726 58.726 58.668 0.058 RESID 62 (E): CB 29.700 29.700 29.307 0.393 RESID 62 (E): H 7.994 7.994 8.002 -0.008 RESID 63 (L): N 121.225 121.225 121.363 -0.138 RESID 63 (L): HA 3.949 3.949 3.951 -0.002 RESID 63 (L): C 178.113 178.113 178.647 -0.534 RESID 63 (L): CA 57.860 57.860 58.124 -0.264 RESID 63 (L): CB 41.526 41.526 41.784 -0.258 RESID 63 (L): H 8.223 8.223 8.222 0.001 RESID 64 (I): N 119.273 119.273 119.260 0.013 RESID 64 (I): HA 3.375 3.375 3.555 -0.180 RESID 64 (I): CA 66.723 66.723 66.135 0.588 RESID 64 (I): CB 38.161 38.161 37.582 0.579 RESID 64 (I): H 8.301 8.301 8.497 -0.196 RESID 65 (K): N 119.143 119.143 120.493 -1.350 RESID 65 (K): HA 3.703 3.703 3.965 -0.262 RESID 65 (K): C 173.869 173.869 179.062 -5.193 RESID 65 (K): CA 60.451 60.451 59.881 0.570 RESID 65 (K): CB 32.300 32.300 32.360 -0.060 RESID 65 (K): H 7.300 7.300 7.649 -0.349 RESID 66 (I): N 120.527 120.527 121.178 -0.651 RESID 66 (I): HA 3.541 3.541 3.763 -0.222 RESID 66 (I): C 176.459 176.459 177.638 -1.179 RESID 66 (I): CA 65.290 65.290 63.876 1.414 RESID 66 (I): CB 38.254 38.254 37.640 0.614 RESID 66 (I): H 8.048 8.048 7.575 0.473 RESID 67 (I): N 121.527 121.527 121.037 0.490 RESID 67 (I): HA 3.336 3.336 3.481 -0.145 RESID 67 (I): C 178.102 178.102 178.201 -0.099 RESID 67 (I): CA 63.952 63.952 64.484 -0.532 RESID 67 (I): CB 35.891 35.891 36.441 -0.551 RESID 67 (I): H 8.308 8.308 8.384 -0.076 RESID 68 (R): N 119.384 119.384 119.998 -0.614 RESID 68 (R): HA 2.970 2.970 3.473 -0.503 RESID 68 (R): C 172.723 172.723 178.165 -5.442 RESID 68 (R): CA 60.704 60.704 59.924 0.780 RESID 68 (R): CB 30.320 30.320 30.103 0.217 RESID 68 (R): H 8.336 8.336 8.452 -0.116 RESID 69 (R): N 117.648 117.648 119.080 -1.432 RESID 69 (R): HA 4.138 4.138 4.056 0.082 RESID 69 (R): C 172.480 172.480 179.549 -7.069 RESID 69 (R): CA 58.645 58.645 58.301 0.344 RESID 69 (R): CB 29.779 29.779 29.660 0.119 RESID 69 (R): H 7.432 7.432 7.667 -0.235 RESID 70 (R): N 124.006 124.006 120.763 3.243 RESID 70 (R): HA 4.074 4.074 4.169 -0.095 RESID 70 (R): C 178.799 178.799 178.785 0.014 RESID 70 (R): CA 58.385 58.385 58.272 0.113 RESID 70 (R): CB 30.043 30.043 29.689 0.354 RESID 70 (R): H 8.212 8.212 8.459 -0.247 RESID 71 (L): N 117.764 117.764 118.105 -0.341 RESID 71 (L): HA 4.085 4.085 4.205 -0.120 RESID 71 (L): CA 55.063 55.063 54.922 0.141 RESID 71 (L): CB 43.100 43.100 41.754 1.347 RESID 71 (L): H 7.750 7.750 8.066 -0.316 RESID 72 (Q): N 115.522 115.522 112.896 2.626 RESID 72 (Q): HA 3.839 3.839 3.915 -0.076 RESID 72 (Q): C 175.744 175.744 175.390 0.354 RESID 72 (Q): CA 56.409 56.409 56.606 -0.197 RESID 72 (Q): CB 25.959 25.959 25.777 0.182 RESID 72 (Q): H 7.751 7.751 7.528 0.223 RESID 73 (L): N 115.900 115.900 120.377 -4.477 RESID 73 (L): HA 4.254 4.254 4.313 -0.059 RESID 73 (L): C 178.568 178.568 176.677 1.891 RESID 73 (L): CA 54.468 54.468 53.981 0.486 RESID 73 (L): CB 42.050 42.050 40.773 1.277 RESID 73 (L): H 7.573 7.573 7.475 0.098 RESID 74 (N): N 122.154 122.154 124.979 -2.825 RESID 74 (N): HA 4.684 4.684 4.539 0.145 RESID 74 (N): C 174.122 174.122 176.571 -2.449 RESID 74 (N): CA 52.724 52.724 53.855 -1.131 RESID 74 (N): CB 39.579 39.579 40.621 -1.042 RESID 74 (N): H 8.949 8.949 8.357 0.592 RESID 75 (A): N 124.274 124.274 125.661 -1.387 RESID 75 (A): HA 3.972 3.972 4.100 -0.128 RESID 75 (A): C 178.113 178.113 178.324 -0.211 RESID 75 (A): CA 54.900 54.900 54.391 0.509 RESID 75 (A): CB 18.708 18.708 18.803 -0.095 RESID 75 (A): H 8.690 8.690 8.705 -0.015 RESID 76 (N): N 112.911 112.911 114.984 -2.073 RESID 76 (N): HA 4.589 4.589 4.596 -0.007 RESID 76 (N): C 175.515 175.515 175.724 -0.209 RESID 76 (N): CA 53.276 53.276 54.409 -1.133 RESID 76 (N): CB 38.343 38.343 38.861 -0.518 RESID 76 (N): H 8.340 8.340 8.335 0.005 RESID 77 (Q): N 121.144 121.144 119.203 1.941 RESID 77 (Q): HA 4.287 4.287 4.434 -0.147 RESID 77 (Q): C 175.053 175.053 175.054 -0.001 RESID 77 (Q): CA 55.856 55.856 54.382 1.474 RESID 77 (Q): CB 30.320 30.320 28.500 1.820 RESID 77 (Q): H 7.546 7.546 7.827 -0.281 RESID 78 (A): N 131.146 131.146 128.087 3.059 RESID 78 (A): HA 4.179 4.179 4.322 -0.143 RESID 78 (A): C 176.453 176.453 176.077 0.376 RESID 78 (A): CA 52.852 52.852 52.404 0.449 RESID 78 (A): CB 20.074 20.074 19.267 0.806 RESID 78 (A): H 8.730 8.730 8.748 -0.018 RESID 79 (F): N 119.860 119.860 126.184 -6.324 RESID 79 (F): HA 4.453 4.453 5.238 -0.785 RESID 79 (F): C 171.834 171.834 172.703 -0.869 RESID 79 (F): CA 59.115 59.115 57.289 1.826 RESID 79 (F): CB 42.246 42.246 42.459 -0.214 RESID 79 (F): H 7.601 7.601 8.084 -0.483 RESID 80 (F): N 126.800 126.800 124.388 2.412 RESID 80 (F): HA 4.396 4.396 4.468 -0.072 RESID 80 (F): C 173.169 173.169 173.029 0.140 RESID 80 (F): CA 56.859 56.859 56.407 0.452 RESID 80 (F): CB 41.946 41.946 43.362 -1.416 RESID 80 (F): H 8.504 8.504 8.817 -0.313 RESID 81 (L): N 122.590 122.590 125.080 -2.490 RESID 81 (L): HA 4.902 4.902 4.683 0.219 RESID 81 (L): CA 53.108 53.108 54.267 -1.159 RESID 81 (L): CB 45.781 45.781 42.590 3.191 RESID 81 (L): H 8.159 8.159 8.538 -0.379 RESID 82 (L): N 126.414 126.414 128.437 -2.023 RESID 82 (L): HA 4.807 4.807 4.753 0.054 RESID 82 (L): C 174.204 174.204 176.137 -1.933 RESID 82 (L): CA 54.200 54.200 53.442 0.758 RESID 82 (L): CB 43.650 43.650 41.784 1.866 RESID 82 (L): H 9.347 9.347 9.314 0.033 RESID 83 (V): N 123.910 123.910 125.449 -1.539 RESID 83 (V): HA 4.466 4.466 4.166 0.300 RESID 83 (V): C 175.891 175.891 177.148 -1.257 RESID 83 (V): CA 61.339 61.339 62.939 -1.600 RESID 83 (V): CB 34.013 34.013 30.702 3.311 RESID 83 (V): H 8.676 8.676 8.394 0.282 RESID 84 (N): N 127.149 127.149 128.064 -0.915 RESID 84 (N): HA 4.384 4.384 4.486 -0.102 RESID 84 (N): CA 54.494 54.494 54.242 0.251 RESID 84 (N): CB 37.933 37.933 37.725 0.208 RESID 84 (N): H 9.630 9.630 9.279 0.351 RESID 85 (G): N 101.905 101.905 103.171 -1.266 RESID 85 (G): C 175.112 175.112 172.734 2.378 RESID 85 (G): CA 45.624 45.624 45.486 0.138 RESID 85 (G): H 8.670 8.670 8.118 0.551 RESID 86 (H): N 117.905 117.905 119.914 -2.009 RESID 86 (H): HA 5.039 5.039 4.864 0.175 RESID 86 (H): CA 53.890 53.890 54.116 -0.226 RESID 86 (H): CB 30.888 30.888 32.907 -2.019 RESID 86 (H): H 7.927 7.927 7.856 0.071 RESID 87 (S): N 118.646 118.646 119.571 -0.925 RESID 87 (S): HA 4.397 4.397 4.396 0.001 RESID 87 (S): C 175.275 175.275 174.809 0.466 RESID 87 (S): CA 58.414 58.414 58.527 -0.113 RESID 87 (S): CB 63.772 63.772 63.587 0.184 RESID 87 (S): H 8.927 8.927 7.920 1.007 RESID 88 (M): N 126.013 126.013 126.155 -0.142 RESID 88 (M): HA 4.851 4.851 4.738 0.113 RESID 88 (M): C 178.796 178.796 176.878 1.918 RESID 88 (M): CA 54.727 54.727 55.026 -0.299 RESID 88 (M): CB 33.309 33.309 33.472 -0.163 RESID 88 (M): H 9.088 9.088 8.447 0.641 RESID 89 (V): N 121.153 121.153 120.171 0.982 RESID 89 (V): HA 4.057 4.057 3.772 0.285 RESID 89 (V): C 176.695 176.695 176.454 0.241 RESID 89 (V): CA 63.592 63.592 66.083 -2.491 RESID 89 (V): CB 32.422 32.422 31.421 1.001 RESID 89 (V): H 8.144 8.144 7.427 0.717 RESID 90 (S): N 116.778 116.778 111.392 5.386 RESID 90 (S): HA 4.561 4.561 4.444 0.117 RESID 90 (S): C 173.898 173.898 174.975 -1.077 RESID 90 (S): CA 57.895 57.895 57.745 0.150 RESID 90 (S): CB 63.133 63.133 63.533 -0.400 RESID 90 (S): H 8.322 8.322 8.018 0.304 RESID 91 (V): N 120.735 120.735 123.982 -3.247 RESID 91 (V): HA 4.286 4.286 4.184 0.102 RESID 91 (V): CA 62.846 62.846 61.779 1.067 RESID 91 (V): CB 32.069 32.069 33.674 -1.605 RESID 91 (V): H 8.036 8.036 7.361 0.675 RESID 92 (S): N 118.146 118.146 123.474 -5.328 RESID 92 (S): HA 4.549 4.549 4.446 0.103 RESID 92 (S): CA 57.813 57.813 59.100 -1.287 RESID 92 (S): CB 63.488 63.488 63.244 0.244 RESID 92 (S): H 8.470 8.470 8.616 -0.146 RESID 93 (T): N 119.747 119.747 120.067 -0.320 RESID 93 (T): HA 4.467 4.467 4.310 0.157 RESID 93 (T): CA 61.005 61.005 62.157 -1.152 RESID 93 (T): CB 70.592 70.592 68.467 2.125 RESID 93 (T): H 7.382 7.382 7.794 -0.412 RESID 94 (P): HA 4.424 4.424 4.682 -0.258 RESID 94 (P): CA 63.060 63.060 62.531 0.529 RESID 94 (P): CB 32.798 32.798 32.504 0.294 RESID 95 (I): N 124.894 124.894 123.270 1.624 RESID 95 (I): HA 3.984 3.984 3.867 0.117 RESID 95 (I): CA 63.963 63.963 63.023 0.940 RESID 95 (I): CB 38.200 38.200 38.243 -0.043 RESID 95 (I): H 9.358 9.358 8.583 0.775 RESID 96 (S): N 117.523 117.523 117.829 -0.306 RESID 96 (S): HA 4.004 4.004 4.078 -0.074 RESID 96 (S): CA 61.700 61.700 61.959 -0.258 RESID 96 (S): CB 61.400 61.400 62.527 -1.127 RESID 96 (S): H 8.202 8.202 8.182 0.020 RESID 97 (E): N 123.657 123.657 121.386 2.271 RESID 97 (E): HA 4.282 4.282 4.187 0.095 RESID 97 (E): CA 58.700 58.700 58.474 0.226 RESID 97 (E): CB 29.800 29.800 29.245 0.555 RESID 97 (E): H 7.301 7.301 7.633 -0.332 RESID 98 (V): N 121.907 121.907 119.805 2.102 RESID 98 (V): HA 3.797 3.797 3.777 0.020 RESID 98 (V): CA 65.949 65.949 65.621 0.328 RESID 98 (V): CB 32.186 32.186 30.733 1.453 RESID 98 (V): H 7.410 7.410 7.517 -0.107 RESID 99 (Y): N 119.526 119.526 122.089 -2.563 RESID 99 (Y): HA 4.016 4.016 4.038 -0.022 RESID 99 (Y): C 175.741 175.741 177.502 -1.761 RESID 99 (Y): CA 62.229 62.229 62.138 0.091 RESID 99 (Y): CB 38.967 38.967 38.291 0.676 RESID 99 (Y): H 9.071 9.071 8.751 0.320 RESID 100 (E): N 114.405 114.405 117.905 -3.500 RESID 100 (E): HA 3.850 3.850 3.634 0.216 RESID 100 (E): C 178.094 178.094 178.723 -0.629 RESID 100 (E): CA 58.920 58.920 58.602 0.318 RESID 100 (E): CB 29.481 29.481 28.987 0.494 RESID 100 (E): H 7.342 7.342 7.854 -0.512 RESID 101 (S): N 109.656 109.656 113.844 -4.188 RESID 101 (S): HA 4.529 4.529 4.354 0.175 RESID 101 (S): C 176.681 176.681 175.429 1.252 RESID 101 (S): CA 60.313 60.313 60.981 -0.668 RESID 101 (S): CB 64.703 64.703 63.909 0.794 RESID 101 (S): H 7.410 7.410 7.880 -0.470 RESID 102 (E): N 117.283 117.283 117.832 -0.549 RESID 102 (E): HA 4.721 4.721 4.677 0.044 RESID 102 (E): CA 55.592 55.592 55.618 -0.026 RESID 102 (E): CB 30.564 30.564 30.480 0.084 RESID 102 (E): H 8.500 8.500 8.123 0.377 RESID 103 (K): N 118.772 118.772 119.719 -0.947 RESID 103 (K): HA 4.179 4.179 4.320 -0.141 RESID 103 (K): C 175.032 175.032 176.337 -1.305 RESID 103 (K): CA 57.154 57.154 56.858 0.296 RESID 103 (K): CB 32.238 32.238 32.397 -0.159 RESID 103 (K): H 7.777 7.777 7.527 0.250 RESID 104 (D): N 124.024 124.024 125.416 -1.392 RESID 104 (D): HA 5.032 5.032 4.538 0.494 RESID 104 (D): C 177.548 177.548 176.614 0.934 RESID 104 (D): CA 53.882 53.882 56.305 -2.423 RESID 104 (D): CB 43.420 43.420 41.973 1.447 RESID 104 (D): H 9.030 9.030 8.997 0.033 RESID 105 (E): N 125.669 125.669 117.812 7.857 RESID 105 (E): HA 4.179 4.179 4.359 -0.180 RESID 105 (E): CA 59.526 59.526 56.904 2.622 RESID 105 (E): CB 30.036 30.036 30.299 -0.263 RESID 105 (E): H 8.894 8.894 8.047 0.847 RESID 106 (D): N 119.257 119.257 119.015 0.242 RESID 106 (D): HA 4.180 4.180 4.554 -0.374 RESID 106 (D): C 176.018 176.018 176.678 -0.660 RESID 106 (D): CA 54.750 54.750 54.679 0.071 RESID 106 (D): CB 40.250 40.250 41.193 -0.943 RESID 106 (D): H 9.838 9.838 8.172 1.666 RESID 107 (G): N 106.307 106.307 105.329 0.978 RESID 107 (G): CA 45.125 45.125 44.887 0.238 RESID 107 (G): H 7.945 7.945 7.402 0.543 RESID 108 (F): N 124.389 124.389 119.469 4.920 RESID 108 (F): HA 4.670 4.670 4.601 0.069 RESID 108 (F): C 179.501 179.501 174.841 4.660 RESID 108 (F): CA 60.288 60.288 56.920 3.368 RESID 108 (F): CB 40.506 40.506 38.645 1.861 RESID 108 (F): H 9.739 9.739 7.046 2.693 RESID 109 (L): N 120.814 120.814 124.481 -3.667 RESID 109 (L): HA 5.038 5.038 4.861 0.177 RESID 109 (L): CA 53.479 53.479 53.556 -0.077 RESID 109 (L): CB 45.197 45.197 43.868 1.329 RESID 109 (L): H 7.968 7.968 8.846 -0.878 RESID 110 (Y): N 127.403 127.403 126.923 0.480 RESID 110 (Y): HA 4.907 4.907 4.654 0.253 RESID 110 (Y): CA 59.259 59.259 59.078 0.181 RESID 110 (Y): CB 39.469 39.469 39.624 -0.155 RESID 110 (Y): H 9.349 9.349 8.444 0.905 RESID 111 (M): N 120.344 120.344 123.497 -3.153 RESID 111 (M): HA 5.543 5.543 5.096 0.447 RESID 111 (M): CA 54.341 54.341 54.846 -0.505 RESID 111 (M): CB 36.894 36.894 34.574 2.320 RESID 111 (M): H 9.575 9.575 9.155 0.420 RESID 112 (V): N 121.026 121.026 123.973 -2.947 RESID 112 (V): HA 5.938 5.938 5.314 0.624 RESID 112 (V): C 176.696 176.696 175.856 0.840 RESID 112 (V): CA 59.068 59.068 60.692 -1.624 RESID 112 (V): CB 36.180 36.180 33.455 2.725 RESID 112 (V): H 8.730 8.730 9.071 -0.341 RESID 113 (Y): N 119.995 119.995 119.072 0.923 RESID 113 (Y): HA 6.143 6.143 5.734 0.409 RESID 113 (Y): C 173.533 173.533 173.261 0.272 RESID 113 (Y): CA 54.165 54.165 55.506 -1.341 RESID 113 (Y): CB 43.667 43.667 42.029 1.638 RESID 113 (Y): H 8.172 8.172 8.714 -0.542 RESID 114 (A): N 120.454 120.454 124.749 -4.295 RESID 114 (A): HA 4.750 4.750 5.042 -0.292 RESID 114 (A): C 176.007 176.007 176.405 -0.398 RESID 114 (A): CA 51.356 51.356 51.217 0.140 RESID 114 (A): CB 24.623 24.623 22.125 2.498 RESID 114 (A): H 8.499 8.499 8.448 0.051 RESID 115 (S): N 115.279 115.279 114.159 1.120 RESID 115 (S): HA 4.505 4.505 4.730 -0.225 RESID 115 (S): C 172.860 172.860 174.747 -1.887 RESID 115 (S): CA 58.837 58.837 59.738 -0.901 RESID 115 (S): CB 63.798 63.798 63.630 0.168 RESID 115 (S): H 9.823 9.823 8.988 0.835 RESID 116 (Q): N 117.398 117.398 119.173 -1.775 RESID 116 (Q): HA 4.453 4.453 4.404 0.049 RESID 116 (Q): C 173.181 173.181 175.372 -2.191 RESID 116 (Q): CA 54.024 54.024 54.920 -0.896 RESID 116 (Q): CB 32.179 32.179 30.827 1.352 RESID 116 (Q): H 7.165 7.165 7.602 -0.437 RESID 117 (E): N 118.885 118.885 119.695 -0.810 RESID 117 (E): HA 3.224 3.224 3.108 0.116 RESID 117 (E): C 175.451 175.451 175.148 0.303 RESID 117 (E): CA 56.917 56.917 57.146 -0.229 RESID 117 (E): CB 30.206 30.206 28.979 1.228 RESID 117 (E): H 7.873 7.873 8.094 -0.221 RESID 118 (T): N 110.883 110.883 109.736 1.147 RESID 118 (T): HA 4.074 4.074 4.166 -0.092 RESID 118 (T): C 173.234 173.234 173.655 -0.421 RESID 118 (T): CA 60.300 60.300 60.271 0.029 RESID 118 (T): CB 70.118 70.118 70.727 -0.609 RESID 118 (T): H 6.988 6.988 7.131 -0.143 RESID 119 (F): N 122.773 122.773 121.847 0.926 RESID 119 (F): HA 4.397 4.397 4.794 -0.397 RESID 119 (F): C 175.045 175.045 175.870 -0.825 RESID 119 (F): CA 56.810 56.810 57.033 -0.223 RESID 119 (F): CB 39.349 39.349 38.104 1.245 RESID 119 (F): H 8.122 8.122 7.684 0.438 N HA C CA CB H RESID 3 (S): 2.780 0.113 -0.049 -1.519 0.517 0.215 RESID 4 (E): 4.258 -0.298 1.507 1.242 -1.229 0.667 RESID 5 (K): 2.313 0.417 1.908 -0.728 2.215 -0.298 RESID 6 (T): 4.311 0.003 0.762 -1.298 -0.182 0.391 RESID 7 (F): 2.472 -0.293 ----- 2.938 -0.016 0.759 RESID 8 (K): -6.200 -0.047 ----- 1.772 2.060 0.552 RESID 9 (Q): -3.227 0.092 -4.375 -1.304 1.141 -0.486 RESID 10 (R): 0.281 0.029 ----- 0.540 0.051 0.424 RESID 11 (R): 1.034 0.118 ----- -0.626 1.506 -0.520 RESID 12 (T): 0.859 -0.044 -0.760 1.364 0.892 0.533 RESID 13 (F): 1.456 -0.041 -0.236 0.231 0.163 0.490 RESID 14 (E): -0.186 0.151 ----- 1.379 0.038 0.169 RESID 15 (Q): 1.430 -0.077 -3.031 0.886 1.187 0.008 RESID 16 (R): 2.121 0.168 ----- 2.992 1.197 0.185 RESID 17 (V): -1.158 0.168 -4.093 -1.026 0.638 0.039 RESID 18 (E): 0.339 0.225 -2.802 -0.914 0.235 -0.248 RESID 19 (D): 1.204 0.021 -1.674 -1.169 1.286 -0.495 RESID 20 (V): 1.887 -0.652 -3.807 -0.209 -0.092 -0.483 RESID 21 (R): -1.153 -0.263 ----- 0.030 -0.138 0.139 RESID 22 (L): -1.750 0.162 -1.218 -0.650 0.360 -0.551 RESID 23 (I): 3.886 0.391 -1.957 -2.476 1.557 -0.111 RESID 24 (R): 1.663 -0.013 ----- -0.845 -0.941 0.164 RESID 25 (E): -0.166 -0.062 ----- 0.194 0.542 -0.783 RESID 26 (Q): -0.630 -0.038 -0.791 -0.388 0.842 -0.598 RESID 27 (H): 1.762 -0.129 ----- 0.926 1.630 0.083 RESID 28 (P): ----- 0.176 ----- -0.306 0.415 ----- RESID 29 (T): 1.284 0.457 -1.194 -1.542 -0.093 -0.521 RESID 30 (K): -3.685 0.029 -0.640 -1.746 2.011 -0.235 RESID 31 (I): 0.168 -0.173 ----- -1.822 0.984 0.399 RESID 32 (P): ----- 0.499 -0.986 -0.666 -1.009 ----- RESID 33 (V): -0.479 0.318 ----- -1.562 0.083 0.207 RESID 34 (I): 1.860 0.296 ----- -2.484 -1.781 -0.459 RESID 35 (I): -1.780 -0.622 2.099 1.411 -2.782 0.155 RESID 36 (E): -2.837 -0.197 -1.606 -0.048 0.753 -0.095 RESID 37 (R): -0.643 -0.598 0.188 -0.108 0.924 0.257 RESID 38 (Y): 3.186 0.101 ----- -1.407 0.052 0.305 RESID 39 (K): 3.359 0.167 ----- -0.120 -0.001 0.233 RESID 40 (G): 4.424 ----- -0.923 0.032 ----- -0.896 RESID 41 (E): 3.363 -0.222 0.251 0.704 0.397 0.391 RESID 42 (K): -2.907 0.312 0.840 0.389 4.712 0.311 RESID 43 (Q): 0.361 0.367 0.510 0.195 1.368 0.695 RESID 44 (L): -0.151 0.212 ----- -0.073 1.460 0.691 RESID 45 (P): ----- 0.326 ----- -0.437 0.470 ----- RESID 46 (V): -2.478 -0.007 -2.580 -0.231 2.898 0.015 RESID 47 (L): 3.801 0.071 ----- -0.118 1.294 0.202 RESID 48 (D): 1.020 -0.372 ----- 2.534 1.425 -0.074 RESID 49 (K): -0.663 0.036 3.595 -1.546 0.941 -0.515 RESID 50 (T): 1.385 -0.121 ----- 2.360 0.021 -0.253 RESID 51 (K): -1.135 -0.120 ----- -0.630 -1.974 0.054 RESID 52 (F): 1.619 0.752 ----- -0.662 -0.715 0.633 RESID 53 (L): -0.903 -0.431 -0.750 -0.475 0.253 0.048 RESID 54 (V): 2.210 0.182 ----- -0.496 0.005 0.108 RESID 55 (P): ----- -0.192 -1.645 1.476 0.770 ----- RESID 56 (D): -3.650 -0.335 ----- -1.127 0.455 -0.537 RESID 57 (H): -3.830 0.235 -0.948 -1.245 0.764 -0.866 RESID 58 (V): 1.145 -0.040 2.199 -0.867 0.302 -0.554 RESID 59 (N): -2.245 0.279 -1.772 -2.756 0.785 0.261 RESID 60 (M): -4.860 0.315 ----- -0.530 -1.372 -0.742 RESID 61 (S): 0.623 -0.111 1.934 0.398 -0.263 0.072 RESID 62 (E): 0.474 -0.128 -1.869 0.058 0.393 -0.008 RESID 63 (L): -0.138 -0.002 -0.534 -0.264 -0.258 0.001 RESID 64 (I): 0.013 -0.180 ----- 0.588 0.579 -0.196 RESID 65 (K): -1.350 -0.262 -5.193 0.570 -0.060 -0.349 RESID 66 (I): -0.651 -0.222 -1.179 1.414 0.614 0.473 RESID 67 (I): 0.490 -0.145 -0.099 -0.532 -0.551 -0.076 RESID 68 (R): -0.614 -0.503 -5.442 0.780 0.217 -0.116 RESID 69 (R): -1.432 0.082 -7.069 0.344 0.119 -0.235 RESID 70 (R): 3.243 -0.095 0.014 0.113 0.354 -0.247 RESID 71 (L): -0.341 -0.120 ----- 0.141 1.347 -0.316 RESID 72 (Q): 2.626 -0.076 0.354 -0.197 0.182 0.223 RESID 73 (L): -4.477 -0.059 1.891 0.486 1.277 0.098 RESID 74 (N): -2.825 0.145 -2.449 -1.131 -1.042 0.592 RESID 75 (A): -1.387 -0.128 -0.211 0.509 -0.095 -0.015 RESID 76 (N): -2.073 -0.007 -0.209 -1.133 -0.518 0.005 RESID 77 (Q): 1.941 -0.147 -0.001 1.474 1.820 -0.281 RESID 78 (A): 3.059 -0.143 0.376 0.449 0.806 -0.018 RESID 79 (F): -6.324 -0.785 -0.869 1.826 -0.214 -0.483 RESID 80 (F): 2.412 -0.072 0.140 0.452 -1.416 -0.313 RESID 81 (L): -2.490 0.219 ----- -1.159 3.191 -0.379 RESID 82 (L): -2.023 0.054 -1.933 0.758 1.866 0.033 RESID 83 (V): -1.539 0.300 -1.257 -1.600 3.311 0.282 RESID 84 (N): -0.915 -0.102 ----- 0.251 0.208 0.351 RESID 85 (G): -1.266 ----- 2.378 0.138 ----- 0.551 RESID 86 (H): -2.009 0.175 ----- -0.226 -2.019 0.071 RESID 87 (S): -0.925 0.001 0.466 -0.113 0.184 1.007 RESID 88 (M): -0.142 0.113 1.918 -0.299 -0.163 0.641 RESID 89 (V): 0.982 0.285 0.241 -2.491 1.001 0.717 RESID 90 (S): 5.386 0.117 -1.077 0.150 -0.400 0.304 RESID 91 (V): -3.247 0.102 ----- 1.067 -1.605 0.675 RESID 92 (S): -5.328 0.103 ----- -1.287 0.244 -0.146 RESID 93 (T): -0.320 0.157 ----- -1.152 2.125 -0.412 RESID 94 (P): ----- -0.258 ----- 0.529 0.294 ----- RESID 95 (I): 1.624 0.117 ----- 0.940 -0.043 0.775 RESID 96 (S): -0.306 -0.074 ----- -0.258 -1.127 0.020 RESID 97 (E): 2.271 0.095 ----- 0.226 0.555 -0.332 RESID 98 (V): 2.102 0.020 ----- 0.328 1.453 -0.107 RESID 99 (Y): -2.563 -0.022 -1.761 0.091 0.676 0.320 RESID 100 (E): -3.500 0.216 -0.629 0.318 0.494 -0.512 RESID 101 (S): -4.188 0.175 1.252 -0.668 0.794 -0.470 RESID 102 (E): -0.549 0.044 ----- -0.026 0.084 0.377 RESID 103 (K): -0.947 -0.141 -1.305 0.296 -0.159 0.250 RESID 104 (D): -1.392 0.494 0.934 -2.423 1.447 0.033 RESID 105 (E): 7.857 -0.180 ----- 2.622 -0.263 0.847 RESID 106 (D): 0.242 -0.374 -0.660 0.071 -0.943 1.666 RESID 107 (G): 0.978 ----- ----- 0.238 ----- 0.543 RESID 108 (F): 4.920 0.069 4.660 3.368 1.861 2.693 RESID 109 (L): -3.667 0.177 ----- -0.077 1.329 -0.878 RESID 110 (Y): 0.480 0.253 ----- 0.181 -0.155 0.905 RESID 111 (M): -3.153 0.447 ----- -0.505 2.320 0.420 RESID 112 (V): -2.947 0.624 0.840 -1.624 2.725 -0.341 RESID 113 (Y): 0.923 0.409 0.272 -1.341 1.638 -0.542 RESID 114 (A): -4.295 -0.292 -0.398 0.140 2.498 0.051 RESID 115 (S): 1.120 -0.225 -1.887 -0.901 0.168 0.835 RESID 116 (Q): -1.775 0.049 -2.191 -0.896 1.352 -0.437 RESID 117 (E): -0.810 0.116 0.303 -0.229 1.228 -0.221 RESID 118 (T): 1.147 -0.092 -0.421 0.029 -0.609 -0.143 RESID 119 (F): 0.926 -0.397 -0.825 -0.223 1.245 0.438 DATA CS_STAT_INFO N RMS: 2.559 ppm Count: 112 Average Difference: 0.085 +/- 2.569 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 121 Average Difference: -0.013 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 2.061 ppm Count: 73 Average Difference: 0.637 +/- 1.974 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 118 Average Difference: 0.108 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 115 Average Difference: -0.515 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 112 Average Difference: -0.073 +/- 0.525 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.424 4.424 5.116 -0.692 RESID 2 (P): C 176.917 176.917 175.890 1.027 RESID 2 (P): CA 63.418 63.418 62.498 0.920 RESID 2 (P): CB 32.160 32.160 30.978 1.182 RESID 3 (S): N 116.273 116.273 118.882 -2.609 RESID 3 (S): HA 4.389 4.389 4.713 -0.324 RESID 3 (S): C 174.762 174.762 174.871 -0.109 RESID 3 (S): CA 58.472 58.472 56.651 1.821 RESID 3 (S): CB 63.913 63.913 65.223 -1.310 RESID 3 (S): H 8.366 8.366 7.683 0.683 RESID 4 (E): N 123.959 123.959 121.106 2.853 RESID 4 (E): HA 4.289 4.289 4.337 -0.048 RESID 4 (E): C 176.545 176.545 176.710 -0.165 RESID 4 (E): CA 56.785 56.785 58.304 -1.519 RESID 4 (E): CB 30.200 30.200 29.781 0.419 RESID 4 (E): H 8.513 8.513 8.719 -0.206 RESID 5 (K): N 122.165 122.165 120.043 2.122 RESID 5 (K): HA 4.508 4.508 4.295 0.213 RESID 5 (K): C 177.178 177.178 176.567 0.611 RESID 5 (K): CA 56.000 56.000 55.657 0.343 RESID 5 (K): CB 34.758 34.758 32.508 2.250 RESID 5 (K): H 8.198 8.198 7.438 0.760 RESID 6 (T): N 115.586 115.586 112.926 2.660 RESID 6 (T): HA 4.426 4.426 4.299 0.127 RESID 6 (T): C 175.570 175.570 176.553 -0.983 RESID 6 (T): CA 61.120 61.120 61.434 -0.314 RESID 6 (T): CB 69.871 69.871 70.230 -0.359 RESID 6 (T): H 8.423 8.423 8.163 0.260 RESID 7 (F): N 126.100 126.100 118.917 7.183 RESID 7 (F): HA 3.935 3.935 4.442 -0.507 RESID 7 (F): CA 63.687 63.687 58.639 5.048 RESID 7 (F): CB 39.656 39.656 38.008 1.648 RESID 7 (F): H 10.276 10.276 8.993 1.283 RESID 8 (K): N 115.026 115.026 122.325 -7.299 RESID 8 (K): HA 3.800 3.800 4.050 -0.250 RESID 8 (K): CA 59.944 59.944 57.855 2.089 RESID 8 (K): CB 33.852 33.852 31.767 2.085 RESID 8 (K): H 8.707 8.707 7.122 1.585 RESID 9 (Q): N 113.774 113.774 117.357 -3.583 RESID 9 (Q): HA 4.178 4.178 4.086 0.092 RESID 9 (Q): C 173.193 173.193 177.618 -4.425 RESID 9 (Q): CA 56.741 56.741 57.915 -1.174 RESID 9 (Q): CB 30.065 30.065 29.089 0.976 RESID 9 (Q): H 7.343 7.343 7.645 -0.302 RESID 10 (R): N 119.156 119.156 117.407 1.749 RESID 10 (R): HA 4.248 4.248 4.420 -0.172 RESID 10 (R): CA 57.555 57.555 56.436 1.119 RESID 10 (R): CB 31.771 31.771 31.920 -0.149 RESID 10 (R): H 7.912 7.912 7.727 0.185 RESID 11 (R): N 120.777 120.777 118.311 2.466 RESID 11 (R): HA 4.685 4.685 5.218 -0.533 RESID 11 (R): CA 53.161 53.161 53.723 -0.562 RESID 11 (R): CB 32.773 32.773 34.078 -1.305 RESID 11 (R): H 7.341 7.341 8.193 -0.852 RESID 12 (T): N 116.696 116.696 112.391 4.305 RESID 12 (T): HA 4.358 4.358 4.892 -0.534 RESID 12 (T): C 175.056 175.056 175.643 -0.587 RESID 12 (T): CA 61.795 61.795 59.107 2.688 RESID 12 (T): CB 71.050 71.050 71.696 -0.646 RESID 12 (T): H 8.855 8.855 8.247 0.608 RESID 13 (F): N 123.894 123.894 122.473 1.421 RESID 13 (F): HA 4.043 4.043 4.165 -0.122 RESID 13 (F): C 176.234 176.234 176.528 -0.294 RESID 13 (F): CA 62.947 62.947 62.308 0.639 RESID 13 (F): CB 39.571 39.571 39.378 0.193 RESID 13 (F): H 9.221 9.221 9.005 0.216 RESID 14 (E): N 116.516 116.516 117.777 -1.261 RESID 14 (E): HA 3.812 3.812 3.842 -0.030 RESID 14 (E): CA 60.699 60.699 59.453 1.246 RESID 14 (E): CB 28.943 28.943 29.217 -0.274 RESID 14 (E): H 9.002 9.002 8.855 0.147 RESID 15 (Q): N 119.291 119.291 118.549 0.742 RESID 15 (Q): HA 4.024 4.024 4.031 -0.007 RESID 15 (Q): C 175.263 175.263 178.568 -3.305 RESID 15 (Q): CA 58.800 58.800 59.099 -0.299 RESID 15 (Q): CB 29.300 29.300 28.656 0.644 RESID 15 (Q): H 7.706 7.706 7.639 0.067 RESID 16 (R): N 122.883 122.883 120.621 2.262 RESID 16 (R): HA 4.235 4.235 4.082 0.153 RESID 16 (R): CA 61.660 61.660 59.523 2.137 RESID 16 (R): CB 30.877 30.877 30.041 0.836 RESID 16 (R): H 8.567 8.567 8.481 0.086 RESID 17 (V): N 118.523 118.523 119.878 -1.355 RESID 17 (V): HA 3.865 3.865 3.772 0.093 RESID 17 (V): C 174.213 174.213 178.581 -4.368 RESID 17 (V): CA 65.550 65.550 66.048 -0.498 RESID 17 (V): CB 32.171 32.171 31.175 0.996 RESID 17 (V): H 8.430 8.430 8.130 0.300 RESID 18 (E): N 120.170 120.170 120.082 0.088 RESID 18 (E): HA 4.212 4.212 4.027 0.185 RESID 18 (E): C 175.758 175.758 178.671 -2.913 RESID 18 (E): CA 58.488 58.488 59.333 -0.845 RESID 18 (E): CB 29.360 29.360 29.244 0.116 RESID 18 (E): H 7.423 7.423 8.187 -0.764 RESID 19 (D): N 121.273 121.273 120.391 0.882 RESID 19 (D): HA 4.384 4.384 4.403 -0.019 RESID 19 (D): C 177.016 177.016 178.959 -1.943 RESID 19 (D): CA 56.900 56.900 57.480 -0.580 RESID 19 (D): CB 41.884 41.884 40.384 1.500 RESID 19 (D): H 7.955 7.955 8.371 -0.416 RESID 20 (V): N 119.523 119.523 120.033 -0.510 RESID 20 (V): HA 3.232 3.232 3.489 -0.257 RESID 20 (V): C 173.876 173.876 177.491 -3.615 RESID 20 (V): CA 66.128 66.128 66.900 -0.772 RESID 20 (V): CB 31.099 31.099 31.371 -0.272 RESID 20 (V): H 7.818 7.818 8.353 -0.535 RESID 21 (R): N 120.310 120.310 120.323 -0.013 RESID 21 (R): HA 3.803 3.803 3.985 -0.182 RESID 21 (R): CA 59.934 59.934 59.724 0.210 RESID 21 (R): CB 30.076 30.076 30.149 -0.073 RESID 21 (R): H 8.037 8.037 7.402 0.635 RESID 22 (L): N 118.660 118.660 120.241 -1.581 RESID 22 (L): HA 4.094 4.094 3.951 0.143 RESID 22 (L): C 177.626 177.626 178.719 -1.093 RESID 22 (L): CA 57.738 57.738 58.931 -1.193 RESID 22 (L): CB 42.222 42.222 41.758 0.464 RESID 22 (L): H 8.050 8.050 8.428 -0.378 RESID 23 (I): N 122.825 122.825 119.191 3.634 RESID 23 (I): HA 4.122 4.122 3.696 0.426 RESID 23 (I): C 176.226 176.226 177.727 -1.501 RESID 23 (I): CA 61.243 61.243 64.146 -2.903 RESID 23 (I): CB 38.268 38.268 37.355 0.913 RESID 23 (I): H 8.390 8.390 8.355 0.035 RESID 24 (R): N 122.365 122.365 120.676 1.689 RESID 24 (R): HA 4.017 4.017 4.022 -0.005 RESID 24 (R): CA 57.684 57.684 58.360 -0.676 RESID 24 (R): CB 28.817 28.817 29.589 -0.772 RESID 24 (R): H 8.540 8.540 8.190 0.350 RESID 25 (E): N 118.383 118.383 117.138 1.245 RESID 25 (E): HA 4.044 4.044 4.176 -0.132 RESID 25 (E): CA 58.680 58.680 58.416 0.264 RESID 25 (E): CB 29.850 29.850 29.824 0.026 RESID 25 (E): H 7.287 7.287 7.887 -0.600 RESID 26 (Q): N 117.165 117.165 116.727 0.438 RESID 26 (Q): HA 3.948 3.948 4.047 -0.099 RESID 26 (Q): C 176.221 176.221 176.942 -0.721 RESID 26 (Q): CA 57.638 57.638 57.331 0.307 RESID 26 (Q): CB 30.320 30.320 29.615 0.705 RESID 26 (Q): H 7.423 7.423 7.857 -0.434 RESID 27 (H): N 117.140 117.140 117.442 -0.302 RESID 27 (H): HA 4.866 4.866 4.986 -0.120 RESID 27 (H): CA 53.305 53.305 52.852 0.453 RESID 27 (H): CB 30.917 30.917 29.925 0.992 RESID 27 (H): H 8.254 8.254 8.241 0.013 RESID 28 (P): HA 4.609 4.609 4.300 0.309 RESID 28 (P): CA 64.881 64.881 64.747 0.134 RESID 28 (P): CB 32.554 32.554 32.085 0.469 RESID 29 (T): N 107.339 107.339 105.603 1.736 RESID 29 (T): HA 4.644 4.644 4.149 0.495 RESID 29 (T): C 172.933 172.933 174.014 -1.081 RESID 29 (T): CA 60.600 60.600 62.597 -1.998 RESID 29 (T): CB 68.520 68.520 68.988 -0.468 RESID 29 (T): H 7.764 7.764 8.320 -0.556 RESID 30 (K): N 118.273 118.273 120.932 -2.659 RESID 30 (K): HA 4.926 4.926 4.975 -0.049 RESID 30 (K): C 175.010 175.010 175.560 -0.550 RESID 30 (K): CA 53.740 53.740 55.030 -1.290 RESID 30 (K): CB 36.445 36.445 35.152 1.293 RESID 30 (K): H 7.478 7.478 7.536 -0.058 RESID 31 (I): N 123.498 123.498 122.542 0.956 RESID 31 (I): HA 4.139 4.139 4.193 -0.054 RESID 31 (I): CA 54.669 54.669 55.925 -1.256 RESID 31 (I): CB 38.427 38.427 37.707 0.720 RESID 31 (I): H 9.235 9.235 8.738 0.497 RESID 32 (P): HA 5.212 5.212 4.325 0.887 RESID 32 (P): C 174.832 174.832 175.690 -0.858 RESID 32 (P): CA 61.678 61.678 62.117 -0.439 RESID 32 (P): CB 30.993 30.993 30.243 0.750 RESID 33 (V): N 124.964 124.964 119.839 5.125 RESID 33 (V): HA 5.234 5.234 5.227 0.007 RESID 33 (V): CA 59.611 59.611 58.768 0.843 RESID 33 (V): CB 35.711 35.711 35.921 -0.210 RESID 33 (V): H 9.289 9.289 8.768 0.521 RESID 34 (I): N 127.908 127.908 123.564 4.344 RESID 34 (I): HA 4.742 4.742 4.289 0.453 RESID 34 (I): CA 56.330 56.330 59.847 -3.517 RESID 34 (I): CB 36.629 36.629 41.231 -4.602 RESID 34 (I): H 8.594 8.594 8.654 -0.060 RESID 35 (I): N 125.405 125.405 126.227 -0.822 RESID 35 (I): HA 4.879 4.879 5.128 -0.249 RESID 35 (I): C 176.126 176.126 173.909 2.217 RESID 35 (I): CA 60.923 60.923 59.390 1.533 RESID 35 (I): CB 38.968 38.968 41.411 -2.443 RESID 35 (I): H 8.545 8.545 8.034 0.511 RESID 36 (E): N 124.153 124.153 127.406 -3.253 RESID 36 (E): HA 4.789 4.789 4.858 -0.069 RESID 36 (E): C 173.645 173.645 174.947 -1.302 RESID 36 (E): CA 54.282 54.282 54.560 -0.278 RESID 36 (E): CB 35.401 35.401 34.471 0.930 RESID 36 (E): H 8.363 8.363 8.458 -0.095 RESID 37 (R): N 123.957 123.957 124.450 -0.493 RESID 37 (R): HA 2.804 2.804 4.077 -1.273 RESID 37 (R): C 176.456 176.456 176.587 -0.131 RESID 37 (R): CA 56.120 56.120 56.221 -0.101 RESID 37 (R): CB 31.500 31.500 30.380 1.120 RESID 37 (R): H 8.853 8.853 8.646 0.207 RESID 38 (Y): N 129.636 129.636 125.387 4.249 RESID 38 (Y): HA 4.311 4.311 4.266 0.045 RESID 38 (Y): CA 57.907 57.907 59.200 -1.293 RESID 38 (Y): CB 39.567 39.567 39.723 -0.156 RESID 38 (Y): H 8.663 8.663 8.100 0.563 RESID 39 (K): N 130.772 130.772 127.038 3.734 RESID 39 (K): HA 3.848 3.848 3.881 -0.033 RESID 39 (K): CA 58.986 58.986 58.126 0.861 RESID 39 (K): CB 31.777 31.777 32.158 -0.382 RESID 39 (K): H 8.389 8.389 8.623 -0.234 RESID 40 (G): N 106.013 106.013 103.557 2.456 RESID 40 (G): C 173.407 173.407 173.514 -0.107 RESID 40 (G): CA 44.796 44.796 44.150 0.646 RESID 40 (G): H 5.643 5.643 6.226 -0.584 RESID 41 (E): N 123.519 123.519 119.549 3.970 RESID 41 (E): HA 4.265 4.265 4.489 -0.224 RESID 41 (E): C 176.231 176.231 174.699 1.532 RESID 41 (E): CA 56.365 56.365 55.661 0.704 RESID 41 (E): CB 31.077 31.077 31.480 -0.403 RESID 41 (E): H 7.464 7.464 7.609 -0.145 RESID 42 (K): N 124.405 124.405 123.854 0.551 RESID 42 (K): HA 4.669 4.669 4.638 0.031 RESID 42 (K): C 177.170 177.170 176.557 0.613 RESID 42 (K): CA 55.750 55.750 55.655 0.095 RESID 42 (K): CB 34.929 34.929 32.955 1.974 RESID 42 (K): H 8.895 8.895 8.406 0.489 RESID 43 (Q): N 119.903 119.903 119.236 0.667 RESID 43 (Q): HA 4.541 4.541 4.253 0.288 RESID 43 (Q): C 177.260 177.260 176.756 0.504 RESID 43 (Q): CA 57.566 57.566 56.938 0.628 RESID 43 (Q): CB 30.620 30.620 29.164 1.456 RESID 43 (Q): H 8.459 8.459 8.177 0.282 RESID 44 (L): N 121.272 121.272 122.067 -0.795 RESID 44 (L): HA 4.726 4.726 4.511 0.215 RESID 44 (L): CA 53.165 53.165 53.254 -0.089 RESID 44 (L): CB 43.444 43.444 41.593 1.851 RESID 44 (L): H 9.002 9.002 7.558 1.444 RESID 45 (P): HA 4.722 4.722 4.373 0.349 RESID 45 (P): CA 62.169 62.169 63.395 -1.226 RESID 45 (P): CB 32.722 32.722 32.099 0.624 RESID 46 (V): N 118.403 118.403 126.537 -8.134 RESID 46 (V): HA 4.009 4.009 4.092 -0.083 RESID 46 (V): C 173.416 173.416 175.030 -1.614 RESID 46 (V): CA 62.413 62.413 61.336 1.077 RESID 46 (V): CB 33.087 33.087 31.230 1.857 RESID 46 (V): H 8.349 8.349 8.589 -0.240 RESID 47 (L): N 128.653 128.653 121.968 6.685 RESID 47 (L): HA 4.452 4.452 4.272 0.180 RESID 47 (L): CA 54.758 54.758 54.983 -0.225 RESID 47 (L): CB 44.076 44.076 42.355 1.720 RESID 47 (L): H 8.064 8.064 7.659 0.405 RESID 48 (D): N 121.042 121.042 117.273 3.769 RESID 48 (D): HA 4.347 4.347 4.618 -0.271 RESID 48 (D): CA 55.600 55.600 55.059 0.541 RESID 48 (D): CB 40.407 40.407 40.523 -0.116 RESID 48 (D): H 8.649 8.649 8.620 0.029 RESID 49 (K): N 118.877 118.877 119.675 -0.798 RESID 49 (K): HA 4.541 4.541 4.137 0.404 RESID 49 (K): C 179.744 179.744 176.337 3.407 RESID 49 (K): CA 54.099 54.099 56.662 -2.563 RESID 49 (K): CB 35.378 35.378 30.980 4.398 RESID 49 (K): H 7.287 7.287 8.075 -0.788 RESID 50 (T): N 114.691 114.691 111.660 3.031 RESID 50 (T): HA 4.628 4.628 4.695 -0.067 RESID 50 (T): CA 63.920 63.920 61.235 2.685 RESID 50 (T): CB 71.365 71.365 71.114 0.251 RESID 50 (T): H 8.064 8.064 7.995 0.069 RESID 51 (K): N 120.273 120.273 120.743 -0.470 RESID 51 (K): HA 4.570 4.570 4.387 0.183 RESID 51 (K): CA 54.997 54.997 55.902 -0.905 RESID 51 (K): CB 32.700 32.700 35.166 -2.466 RESID 51 (K): H 7.192 7.192 7.117 0.075 RESID 52 (F): N 121.816 121.816 119.998 1.818 RESID 52 (F): HA 5.503 5.503 4.787 0.716 RESID 52 (F): CA 56.104 56.104 56.725 -0.621 RESID 52 (F): CB 43.188 43.188 43.530 -0.342 RESID 52 (F): H 9.466 9.466 8.894 0.572 RESID 53 (L): N 120.846 120.846 121.762 -0.916 RESID 53 (L): HA 5.135 5.135 5.503 -0.368 RESID 53 (L): C 175.042 175.042 175.760 -0.718 RESID 53 (L): CA 52.916 52.916 53.300 -0.384 RESID 53 (L): CB 45.242 45.242 45.362 -0.120 RESID 53 (L): H 8.608 8.608 8.518 0.090 RESID 54 (V): N 123.773 123.773 120.574 3.199 RESID 54 (V): HA 4.755 4.755 4.568 0.187 RESID 54 (V): CA 58.622 58.622 58.638 -0.015 RESID 54 (V): CB 35.150 35.150 35.114 0.036 RESID 54 (V): H 8.801 8.801 8.527 0.274 RESID 55 (P): HA 4.435 4.435 4.846 -0.411 RESID 55 (P): C 176.427 176.427 178.059 -1.632 RESID 55 (P): CA 64.298 64.298 62.241 2.057 RESID 55 (P): CB 32.822 32.822 32.356 0.466 RESID 56 (D): N 121.214 121.214 123.282 -2.068 RESID 56 (D): HA 3.880 3.880 4.197 -0.317 RESID 56 (D): CA 56.742 56.742 57.469 -0.727 RESID 56 (D): CB 40.481 40.481 39.953 0.528 RESID 56 (D): H 8.336 8.336 8.671 -0.335 RESID 57 (H): N 114.277 114.277 118.020 -3.743 RESID 57 (H): HA 4.772 4.772 4.409 0.363 RESID 57 (H): C 174.806 174.806 175.681 -0.875 RESID 57 (H): CA 55.688 55.688 57.693 -2.005 RESID 57 (H): CB 30.450 30.450 29.812 0.638 RESID 57 (H): H 7.464 7.464 8.184 -0.720 RESID 58 (V): N 123.531 123.531 120.971 2.560 RESID 58 (V): HA 3.909 3.909 3.835 0.074 RESID 58 (V): C 177.148 177.148 175.011 2.137 RESID 58 (V): CA 62.900 62.900 63.263 -0.363 RESID 58 (V): CB 32.320 32.320 32.191 0.128 RESID 58 (V): H 7.261 7.261 7.779 -0.518 RESID 59 (N): N 124.147 124.147 125.056 -0.909 RESID 59 (N): HA 5.174 5.174 5.014 0.160 RESID 59 (N): C 175.176 175.176 176.933 -1.757 RESID 59 (N): CA 51.374 51.374 52.334 -0.960 RESID 59 (N): CB 40.038 40.038 39.691 0.347 RESID 59 (N): H 8.819 8.819 8.491 0.328 RESID 60 (M): N 117.583 117.583 120.682 -3.099 RESID 60 (M): HA 4.425 4.425 4.136 0.289 RESID 60 (M): CA 57.271 57.271 57.414 -0.143 RESID 60 (M): CB 30.063 30.063 31.542 -1.479 RESID 60 (M): H 8.023 8.023 8.300 -0.277 RESID 61 (S): N 115.027 115.027 114.897 0.130 RESID 61 (S): HA 4.138 4.138 4.046 0.092 RESID 61 (S): C 178.809 178.809 176.423 2.386 RESID 61 (S): CA 61.553 61.553 61.933 -0.380 RESID 61 (S): CB 62.581 62.581 62.563 0.018 RESID 61 (S): H 8.350 8.350 8.099 0.251 RESID 62 (E): N 123.657 123.657 123.330 0.327 RESID 62 (E): HA 3.979 3.979 4.067 -0.088 RESID 62 (E): C 176.456 176.456 178.328 -1.872 RESID 62 (E): CA 58.726 58.726 58.626 0.100 RESID 62 (E): CB 29.700 29.700 29.197 0.503 RESID 62 (E): H 7.994 7.994 7.890 0.104 RESID 63 (L): N 121.225 121.225 121.015 0.210 RESID 63 (L): HA 3.949 3.949 3.900 0.049 RESID 63 (L): C 178.113 178.113 178.776 -0.663 RESID 63 (L): CA 57.860 57.860 58.050 -0.190 RESID 63 (L): CB 41.526 41.526 41.771 -0.245 RESID 63 (L): H 8.223 8.223 8.144 0.079 RESID 64 (I): N 119.273 119.273 119.174 0.099 RESID 64 (I): HA 3.375 3.375 3.556 -0.181 RESID 64 (I): CA 66.723 66.723 66.217 0.506 RESID 64 (I): CB 38.161 38.161 37.772 0.389 RESID 64 (I): H 8.301 8.301 8.593 -0.292 RESID 65 (K): N 119.143 119.143 120.056 -0.913 RESID 65 (K): HA 3.703 3.703 4.059 -0.356 RESID 65 (K): C 173.869 173.869 179.106 -5.237 RESID 65 (K): CA 60.451 60.451 59.321 1.130 RESID 65 (K): CB 32.300 32.300 32.190 0.110 RESID 65 (K): H 7.300 7.300 7.908 -0.608 RESID 66 (I): N 120.527 120.527 122.045 -1.518 RESID 66 (I): HA 3.541 3.541 3.752 -0.211 RESID 66 (I): C 176.459 176.459 177.400 -0.941 RESID 66 (I): CA 65.290 65.290 64.118 1.172 RESID 66 (I): CB 38.254 38.254 37.790 0.464 RESID 66 (I): H 8.048 8.048 8.085 -0.037 RESID 67 (I): N 121.527 121.527 121.232 0.295 RESID 67 (I): HA 3.336 3.336 3.538 -0.202 RESID 67 (I): C 178.102 178.102 177.725 0.377 RESID 67 (I): CA 63.952 63.952 65.519 -1.567 RESID 67 (I): CB 35.891 35.891 37.510 -1.619 RESID 67 (I): H 8.308 8.308 7.948 0.360 RESID 68 (R): N 119.384 119.384 119.713 -0.329 RESID 68 (R): HA 2.970 2.970 3.682 -0.712 RESID 68 (R): C 172.723 172.723 178.386 -5.663 RESID 68 (R): CA 60.704 60.704 58.932 1.772 RESID 68 (R): CB 30.320 30.320 29.768 0.552 RESID 68 (R): H 8.336 8.336 8.441 -0.105 RESID 69 (R): N 117.648 117.648 118.085 -0.437 RESID 69 (R): HA 4.138 4.138 4.134 0.004 RESID 69 (R): C 172.480 172.480 178.545 -6.065 RESID 69 (R): CA 58.645 58.645 57.447 1.198 RESID 69 (R): CB 29.779 29.779 29.822 -0.043 RESID 69 (R): H 7.432 7.432 7.895 -0.463 RESID 70 (R): N 124.006 124.006 119.168 4.838 RESID 70 (R): HA 4.074 4.074 4.203 -0.129 RESID 70 (R): C 178.799 178.799 177.312 1.487 RESID 70 (R): CA 58.385 58.385 57.494 0.891 RESID 70 (R): CB 30.043 30.043 30.453 -0.411 RESID 70 (R): H 8.212 8.212 8.079 0.133 RESID 71 (L): N 117.764 117.764 119.338 -1.574 RESID 71 (L): HA 4.085 4.085 4.354 -0.269 RESID 71 (L): CA 55.063 55.063 53.863 1.200 RESID 71 (L): CB 43.100 43.100 42.757 0.343 RESID 71 (L): H 7.750 7.750 8.004 -0.254 RESID 72 (Q): N 115.522 115.522 120.842 -5.320 RESID 72 (Q): HA 3.839 3.839 4.167 -0.328 RESID 72 (Q): C 175.744 175.744 174.889 0.855 RESID 72 (Q): CA 56.409 56.409 55.891 0.518 RESID 72 (Q): CB 25.959 25.959 26.690 -0.731 RESID 72 (Q): H 7.751 7.751 8.566 -0.815 RESID 73 (L): N 115.900 115.900 121.413 -5.513 RESID 73 (L): HA 4.254 4.254 4.350 -0.096 RESID 73 (L): C 178.568 178.568 175.827 2.741 RESID 73 (L): CA 54.468 54.468 54.157 0.310 RESID 73 (L): CB 42.050 42.050 42.938 -0.888 RESID 73 (L): H 7.573 7.573 7.707 -0.134 RESID 74 (N): N 122.154 122.154 120.149 2.005 RESID 74 (N): HA 4.684 4.684 4.759 -0.075 RESID 74 (N): C 174.122 174.122 175.663 -1.541 RESID 74 (N): CA 52.724 52.724 52.688 0.036 RESID 74 (N): CB 39.579 39.579 41.871 -2.292 RESID 74 (N): H 8.949 8.949 8.395 0.554 RESID 75 (A): N 124.274 124.274 125.514 -1.240 RESID 75 (A): HA 3.972 3.972 4.191 -0.219 RESID 75 (A): C 178.113 178.113 178.221 -0.108 RESID 75 (A): CA 54.900 54.900 54.242 0.658 RESID 75 (A): CB 18.708 18.708 18.848 -0.140 RESID 75 (A): H 8.690 8.690 8.750 -0.060 RESID 76 (N): N 112.911 112.911 115.424 -2.513 RESID 76 (N): HA 4.589 4.589 4.610 -0.021 RESID 76 (N): C 175.515 175.515 175.859 -0.344 RESID 76 (N): CA 53.276 53.276 54.379 -1.103 RESID 76 (N): CB 38.343 38.343 38.910 -0.567 RESID 76 (N): H 8.340 8.340 8.358 -0.018 RESID 77 (Q): N 121.144 121.144 119.226 1.918 RESID 77 (Q): HA 4.287 4.287 4.480 -0.193 RESID 77 (Q): C 175.053 175.053 175.340 -0.287 RESID 77 (Q): CA 55.856 55.856 54.664 1.192 RESID 77 (Q): CB 30.320 30.320 29.366 0.955 RESID 77 (Q): H 7.546 7.546 7.720 -0.174 RESID 78 (A): N 131.146 131.146 125.874 5.272 RESID 78 (A): HA 4.179 4.179 4.293 -0.114 RESID 78 (A): C 176.453 176.453 176.107 0.346 RESID 78 (A): CA 52.852 52.852 52.195 0.657 RESID 78 (A): CB 20.074 20.074 19.189 0.885 RESID 78 (A): H 8.730 8.730 8.483 0.247 RESID 79 (F): N 119.860 119.860 124.247 -4.387 RESID 79 (F): HA 4.453 4.453 5.298 -0.845 RESID 79 (F): C 171.834 171.834 172.973 -1.139 RESID 79 (F): CA 59.115 59.115 56.879 2.236 RESID 79 (F): CB 42.246 42.246 42.305 -0.059 RESID 79 (F): H 7.601 7.601 8.122 -0.521 RESID 80 (F): N 126.800 126.800 124.185 2.615 RESID 80 (F): HA 4.396 4.396 4.216 0.180 RESID 80 (F): C 173.169 173.169 173.040 0.129 RESID 80 (F): CA 56.859 56.859 56.322 0.537 RESID 80 (F): CB 41.946 41.946 42.669 -0.723 RESID 80 (F): H 8.504 8.504 8.573 -0.069 RESID 81 (L): N 122.590 122.590 124.731 -2.141 RESID 81 (L): HA 4.902 4.902 4.996 -0.094 RESID 81 (L): CA 53.108 53.108 53.955 -0.847 RESID 81 (L): CB 45.781 45.781 43.560 2.221 RESID 81 (L): H 8.159 8.159 8.174 -0.015 RESID 82 (L): N 126.414 126.414 125.759 0.655 RESID 82 (L): HA 4.807 4.807 5.229 -0.422 RESID 82 (L): C 174.204 174.204 175.286 -1.082 RESID 82 (L): CA 54.200 54.200 53.149 1.051 RESID 82 (L): CB 43.650 43.650 45.313 -1.663 RESID 82 (L): H 9.347 9.347 9.232 0.115 RESID 83 (V): N 123.910 123.910 121.732 2.178 RESID 83 (V): HA 4.466 4.466 4.661 -0.195 RESID 83 (V): C 175.891 175.891 175.831 0.060 RESID 83 (V): CA 61.339 61.339 60.696 0.643 RESID 83 (V): CB 34.013 34.013 33.939 0.074 RESID 83 (V): H 8.676 8.676 8.967 -0.291 RESID 84 (N): N 127.149 127.149 129.626 -2.477 RESID 84 (N): HA 4.384 4.384 4.306 0.078 RESID 84 (N): CA 54.494 54.494 54.147 0.347 RESID 84 (N): CB 37.933 37.933 36.500 1.433 RESID 84 (N): H 9.630 9.630 9.362 0.268 RESID 85 (G): N 101.905 101.905 102.642 -0.737 RESID 85 (G): C 175.112 175.112 174.249 0.863 RESID 85 (G): CA 45.624 45.624 45.393 0.231 RESID 85 (G): H 8.670 8.670 8.453 0.217 RESID 86 (H): N 117.905 117.905 120.382 -2.477 RESID 86 (H): HA 5.039 5.039 4.710 0.329 RESID 86 (H): CA 53.890 53.890 53.847 0.043 RESID 86 (H): CB 30.888 30.888 30.528 0.360 RESID 86 (H): H 7.927 7.927 8.026 -0.099 RESID 87 (S): N 118.646 118.646 120.775 -2.129 RESID 87 (S): HA 4.397 4.397 4.288 0.109 RESID 87 (S): C 175.275 175.275 174.182 1.093 RESID 87 (S): CA 58.414 58.414 59.916 -1.502 RESID 87 (S): CB 63.772 63.772 63.459 0.313 RESID 87 (S): H 8.927 8.927 9.005 -0.078 RESID 88 (M): N 126.013 126.013 124.439 1.574 RESID 88 (M): HA 4.851 4.851 4.710 0.141 RESID 88 (M): C 178.796 178.796 177.580 1.216 RESID 88 (M): CA 54.727 54.727 54.584 0.143 RESID 88 (M): CB 33.309 33.309 33.259 0.050 RESID 88 (M): H 9.088 9.088 8.428 0.660 RESID 89 (V): N 121.153 121.153 118.969 2.184 RESID 89 (V): HA 4.057 4.057 3.872 0.185 RESID 89 (V): C 176.695 176.695 176.008 0.687 RESID 89 (V): CA 63.592 63.592 64.899 -1.307 RESID 89 (V): CB 32.422 32.422 31.160 1.262 RESID 89 (V): H 8.144 8.144 8.271 -0.127 RESID 90 (S): N 116.778 116.778 113.203 3.575 RESID 90 (S): HA 4.561 4.561 4.475 0.086 RESID 90 (S): C 173.898 173.898 174.641 -0.743 RESID 90 (S): CA 57.895 57.895 58.099 -0.204 RESID 90 (S): CB 63.133 63.133 63.164 -0.031 RESID 90 (S): H 8.322 8.322 7.818 0.504 RESID 91 (V): N 120.735 120.735 124.994 -4.259 RESID 91 (V): HA 4.286 4.286 4.119 0.167 RESID 91 (V): CA 62.846 62.846 62.370 0.476 RESID 91 (V): CB 32.069 32.069 31.070 0.999 RESID 91 (V): H 8.036 8.036 7.640 0.396 RESID 92 (S): N 118.146 118.146 122.000 -3.854 RESID 92 (S): HA 4.549 4.549 4.412 0.137 RESID 92 (S): CA 57.813 57.813 58.857 -1.044 RESID 92 (S): CB 63.488 63.488 63.320 0.168 RESID 92 (S): H 8.470 8.470 8.225 0.245 RESID 93 (T): N 119.747 119.747 119.718 0.029 RESID 93 (T): HA 4.467 4.467 4.393 0.074 RESID 93 (T): CA 61.005 61.005 61.488 -0.483 RESID 93 (T): CB 70.592 70.592 68.370 2.222 RESID 93 (T): H 7.382 7.382 7.689 -0.307 RESID 94 (P): HA 4.424 4.424 4.586 -0.162 RESID 94 (P): CA 63.060 63.060 62.901 0.159 RESID 94 (P): CB 32.798 32.798 32.404 0.394 RESID 95 (I): N 124.894 124.894 122.718 2.176 RESID 95 (I): HA 3.984 3.984 3.851 0.133 RESID 95 (I): CA 63.963 63.963 62.276 1.687 RESID 95 (I): CB 38.200 38.200 38.192 0.008 RESID 95 (I): H 9.358 9.358 8.568 0.790 RESID 96 (S): N 117.523 117.523 116.214 1.309 RESID 96 (S): HA 4.004 4.004 4.158 -0.154 RESID 96 (S): CA 61.700 61.700 61.927 -0.227 RESID 96 (S): CB 61.400 61.400 62.686 -1.286 RESID 96 (S): H 8.202 8.202 8.061 0.141 RESID 97 (E): N 123.657 123.657 121.738 1.919 RESID 97 (E): HA 4.282 4.282 4.192 0.090 RESID 97 (E): CA 58.700 58.700 58.495 0.205 RESID 97 (E): CB 29.800 29.800 29.249 0.551 RESID 97 (E): H 7.301 7.301 7.615 -0.314 RESID 98 (V): N 121.907 121.907 120.013 1.894 RESID 98 (V): HA 3.797 3.797 3.709 0.088 RESID 98 (V): CA 65.949 65.949 65.895 0.054 RESID 98 (V): CB 32.186 32.186 31.060 1.126 RESID 98 (V): H 7.410 7.410 7.404 0.006 RESID 99 (Y): N 119.526 119.526 121.788 -2.262 RESID 99 (Y): HA 4.016 4.016 3.956 0.060 RESID 99 (Y): C 175.741 175.741 177.369 -1.628 RESID 99 (Y): CA 62.229 62.229 62.213 0.016 RESID 99 (Y): CB 38.967 38.967 38.199 0.768 RESID 99 (Y): H 9.071 9.071 8.712 0.359 RESID 100 (E): N 114.405 114.405 117.580 -3.175 RESID 100 (E): HA 3.850 3.850 3.610 0.240 RESID 100 (E): C 178.094 178.094 177.906 0.188 RESID 100 (E): CA 58.920 58.920 58.018 0.902 RESID 100 (E): CB 29.481 29.481 28.986 0.495 RESID 100 (E): H 7.342 7.342 7.923 -0.581 RESID 101 (S): N 109.656 109.656 113.708 -4.052 RESID 101 (S): HA 4.529 4.529 4.352 0.177 RESID 101 (S): C 176.681 176.681 175.461 1.220 RESID 101 (S): CA 60.313 60.313 60.441 -0.128 RESID 101 (S): CB 64.703 64.703 63.779 0.924 RESID 101 (S): H 7.410 7.410 7.708 -0.298 RESID 102 (E): N 117.283 117.283 117.985 -0.702 RESID 102 (E): HA 4.721 4.721 4.575 0.146 RESID 102 (E): CA 55.592 55.592 55.666 -0.074 RESID 102 (E): CB 30.564 30.564 31.193 -0.629 RESID 102 (E): H 8.500 8.500 7.635 0.865 RESID 103 (K): N 118.772 118.772 121.644 -2.872 RESID 103 (K): HA 4.179 4.179 4.175 0.004 RESID 103 (K): C 175.032 175.032 176.535 -1.503 RESID 103 (K): CA 57.154 57.154 57.509 -0.355 RESID 103 (K): CB 32.238 32.238 32.548 -0.311 RESID 103 (K): H 7.777 7.777 7.813 -0.036 RESID 104 (D): N 124.024 124.024 127.408 -3.384 RESID 104 (D): HA 5.032 5.032 4.819 0.212 RESID 104 (D): C 177.548 177.548 178.222 -0.674 RESID 104 (D): CA 53.882 53.882 52.833 1.049 RESID 104 (D): CB 43.420 43.420 43.137 0.283 RESID 104 (D): H 9.030 9.030 8.936 0.094 RESID 105 (E): N 125.669 125.669 121.629 4.040 RESID 105 (E): HA 4.179 4.179 4.140 0.039 RESID 105 (E): CA 59.526 59.526 59.468 0.058 RESID 105 (E): CB 30.036 30.036 29.532 0.503 RESID 105 (E): H 8.894 8.894 9.005 -0.111 RESID 106 (D): N 119.257 119.257 115.101 4.156 RESID 106 (D): HA 4.180 4.180 4.514 -0.334 RESID 106 (D): C 176.018 176.018 177.082 -1.064 RESID 106 (D): CA 54.750 54.750 53.734 1.016 RESID 106 (D): CB 40.250 40.250 39.918 0.332 RESID 106 (D): H 9.838 9.838 8.095 1.743 RESID 107 (G): N 106.307 106.307 107.221 -0.914 RESID 107 (G): CA 45.125 45.125 45.222 -0.097 RESID 107 (G): H 7.945 7.945 8.030 -0.085 RESID 108 (F): N 124.389 124.389 120.595 3.794 RESID 108 (F): HA 4.670 4.670 4.515 0.155 RESID 108 (F): C 179.501 179.501 175.024 4.477 RESID 108 (F): CA 60.288 60.288 59.790 0.498 RESID 108 (F): CB 40.506 40.506 40.198 0.308 RESID 108 (F): H 9.739 9.739 8.138 1.601 RESID 109 (L): N 120.814 120.814 122.874 -2.060 RESID 109 (L): HA 5.038 5.038 4.927 0.111 RESID 109 (L): CA 53.479 53.479 53.589 -0.110 RESID 109 (L): CB 45.197 45.197 43.667 1.530 RESID 109 (L): H 7.968 7.968 8.701 -0.733 RESID 110 (Y): N 127.403 127.403 126.929 0.474 RESID 110 (Y): HA 4.907 4.907 4.511 0.396 RESID 110 (Y): CA 59.259 59.259 59.560 -0.302 RESID 110 (Y): CB 39.469 39.469 38.991 0.478 RESID 110 (Y): H 9.349 9.349 9.040 0.309 RESID 111 (M): N 120.344 120.344 121.948 -1.604 RESID 111 (M): HA 5.543 5.543 5.431 0.112 RESID 111 (M): CA 54.341 54.341 54.589 -0.248 RESID 111 (M): CB 36.894 36.894 36.668 0.226 RESID 111 (M): H 9.575 9.575 8.777 0.798 RESID 112 (V): N 121.026 121.026 120.577 0.449 RESID 112 (V): HA 5.938 5.938 5.324 0.614 RESID 112 (V): C 176.696 176.696 174.660 2.036 RESID 112 (V): CA 59.068 59.068 60.752 -1.684 RESID 112 (V): CB 36.180 36.180 35.676 0.504 RESID 112 (V): H 8.730 8.730 8.975 -0.245 RESID 113 (Y): N 119.995 119.995 122.538 -2.543 RESID 113 (Y): HA 6.143 6.143 5.913 0.230 RESID 113 (Y): C 173.533 173.533 173.522 0.011 RESID 113 (Y): CA 54.165 54.165 54.852 -0.687 RESID 113 (Y): CB 43.667 43.667 42.248 1.419 RESID 113 (Y): H 8.172 8.172 9.166 -0.994 RESID 114 (A): N 120.454 120.454 122.726 -2.272 RESID 114 (A): HA 4.750 4.750 4.989 -0.239 RESID 114 (A): C 176.007 176.007 176.117 -0.110 RESID 114 (A): CA 51.356 51.356 51.809 -0.453 RESID 114 (A): CB 24.623 24.623 21.465 3.158 RESID 114 (A): H 8.499 8.499 8.766 -0.267 RESID 115 (S): N 115.279 115.279 116.166 -0.887 RESID 115 (S): HA 4.505 4.505 4.704 -0.199 RESID 115 (S): C 172.860 172.860 175.044 -2.184 RESID 115 (S): CA 58.837 58.837 60.458 -1.621 RESID 115 (S): CB 63.798 63.798 63.519 0.279 RESID 115 (S): H 9.823 9.823 9.193 0.630 RESID 116 (Q): N 117.398 117.398 117.825 -0.427 RESID 116 (Q): HA 4.453 4.453 4.559 -0.106 RESID 116 (Q): C 173.181 173.181 174.364 -1.183 RESID 116 (Q): CA 54.024 54.024 54.564 -0.540 RESID 116 (Q): CB 32.179 32.179 30.721 1.458 RESID 116 (Q): H 7.165 7.165 7.620 -0.455 RESID 117 (E): N 118.885 118.885 119.356 -0.471 RESID 117 (E): HA 3.224 3.224 4.094 -0.870 RESID 117 (E): C 175.451 175.451 175.876 -0.425 RESID 117 (E): CA 56.917 56.917 57.505 -0.588 RESID 117 (E): CB 30.206 30.206 29.518 0.688 RESID 117 (E): H 7.873 7.873 8.590 -0.717 RESID 118 (T): N 110.883 110.883 113.102 -2.219 RESID 118 (T): HA 4.074 4.074 3.855 0.219 RESID 118 (T): C 173.234 173.234 173.487 -0.253 RESID 118 (T): CA 60.300 60.300 61.811 -1.511 RESID 118 (T): CB 70.118 70.118 69.214 0.904 RESID 118 (T): H 6.988 6.988 7.410 -0.422 RESID 119 (F): N 122.773 122.773 115.862 6.911 RESID 119 (F): HA 4.397 4.397 4.536 -0.139 RESID 119 (F): C 175.045 175.045 175.003 0.042 RESID 119 (F): CA 56.810 56.810 56.062 0.748 RESID 119 (F): CB 39.349 39.349 40.442 -1.093 RESID 119 (F): H 8.122 8.122 7.549 0.573 N HA C CA CB H RESID 3 (S): -2.609 -0.324 -0.109 1.821 -1.310 0.683 RESID 4 (E): 2.853 -0.048 -0.165 -1.519 0.419 -0.206 RESID 5 (K): 2.122 0.213 0.611 0.343 2.250 0.760 RESID 6 (T): 2.660 0.127 -0.983 -0.314 -0.359 0.260 RESID 7 (F): 7.183 -0.507 ----- 5.048 1.648 1.283 RESID 8 (K): -7.299 -0.250 ----- 2.089 2.085 1.585 RESID 9 (Q): -3.583 0.092 -4.425 -1.174 0.976 -0.302 RESID 10 (R): 1.749 -0.172 ----- 1.119 -0.149 0.185 RESID 11 (R): 2.466 -0.533 ----- -0.562 -1.305 -0.852 RESID 12 (T): 4.305 -0.534 -0.587 2.688 -0.646 0.608 RESID 13 (F): 1.421 -0.122 -0.294 0.639 0.193 0.216 RESID 14 (E): -1.261 -0.030 ----- 1.246 -0.274 0.147 RESID 15 (Q): 0.742 -0.007 -3.305 -0.299 0.644 0.067 RESID 16 (R): 2.262 0.153 ----- 2.137 0.836 0.086 RESID 17 (V): -1.355 0.093 -4.368 -0.498 0.996 0.300 RESID 18 (E): 0.088 0.185 -2.913 -0.845 0.116 -0.764 RESID 19 (D): 0.882 -0.019 -1.943 -0.580 1.500 -0.416 RESID 20 (V): -0.510 -0.257 -3.615 -0.772 -0.272 -0.535 RESID 21 (R): -0.013 -0.182 ----- 0.210 -0.073 0.635 RESID 22 (L): -1.581 0.143 -1.093 -1.193 0.464 -0.378 RESID 23 (I): 3.634 0.426 -1.501 -2.903 0.913 0.035 RESID 24 (R): 1.689 -0.005 ----- -0.676 -0.772 0.350 RESID 25 (E): 1.245 -0.132 ----- 0.264 0.026 -0.600 RESID 26 (Q): 0.438 -0.099 -0.721 0.307 0.705 -0.434 RESID 27 (H): -0.302 -0.120 ----- 0.453 0.992 0.013 RESID 28 (P): ----- 0.309 ----- 0.134 0.469 ----- RESID 29 (T): 1.736 0.495 -1.081 -1.998 -0.468 -0.556 RESID 30 (K): -2.659 -0.049 -0.550 -1.290 1.293 -0.058 RESID 31 (I): 0.956 -0.054 ----- -1.256 0.720 0.497 RESID 32 (P): ----- 0.887 -0.858 -0.439 0.750 ----- RESID 33 (V): 5.125 0.007 ----- 0.843 -0.210 0.521 RESID 34 (I): 4.344 0.453 ----- -3.517 -4.602 -0.060 RESID 35 (I): -0.822 -0.249 2.217 1.533 -2.443 0.511 RESID 36 (E): -3.253 -0.069 -1.302 -0.278 0.930 -0.095 RESID 37 (R): -0.493 -1.273 -0.131 -0.101 1.120 0.207 RESID 38 (Y): 4.249 0.045 ----- -1.293 -0.156 0.563 RESID 39 (K): 3.734 -0.033 ----- 0.861 -0.382 -0.234 RESID 40 (G): 2.456 ----- -0.107 0.646 ----- -0.584 RESID 41 (E): 3.970 -0.224 1.532 0.704 -0.403 -0.145 RESID 42 (K): 0.551 0.031 0.613 0.095 1.974 0.489 RESID 43 (Q): 0.667 0.288 0.504 0.628 1.456 0.282 RESID 44 (L): -0.795 0.215 ----- -0.089 1.851 1.444 RESID 45 (P): ----- 0.349 ----- -1.226 0.624 ----- RESID 46 (V): -8.134 -0.083 -1.614 1.077 1.857 -0.240 RESID 47 (L): 6.685 0.180 ----- -0.225 1.720 0.405 RESID 48 (D): 3.769 -0.271 ----- 0.541 -0.116 0.029 RESID 49 (K): -0.798 0.404 3.407 -2.563 4.398 -0.788 RESID 50 (T): 3.031 -0.067 ----- 2.685 0.251 0.069 RESID 51 (K): -0.470 0.183 ----- -0.905 -2.466 0.075 RESID 52 (F): 1.818 0.716 ----- -0.621 -0.342 0.572 RESID 53 (L): -0.916 -0.368 -0.718 -0.384 -0.120 0.090 RESID 54 (V): 3.199 0.187 ----- -0.015 0.036 0.274 RESID 55 (P): ----- -0.411 -1.632 2.057 0.466 ----- RESID 56 (D): -2.068 -0.317 ----- -0.727 0.528 -0.335 RESID 57 (H): -3.743 0.363 -0.875 -2.005 0.638 -0.720 RESID 58 (V): 2.560 0.074 2.137 -0.363 0.128 -0.518 RESID 59 (N): -0.909 0.160 -1.757 -0.960 0.347 0.328 RESID 60 (M): -3.099 0.289 ----- -0.143 -1.479 -0.277 RESID 61 (S): 0.130 0.092 2.386 -0.380 0.018 0.251 RESID 62 (E): 0.327 -0.088 -1.872 0.100 0.503 0.104 RESID 63 (L): 0.210 0.049 -0.663 -0.190 -0.245 0.079 RESID 64 (I): 0.099 -0.181 ----- 0.506 0.389 -0.292 RESID 65 (K): -0.913 -0.356 -5.237 1.130 0.110 -0.608 RESID 66 (I): -1.518 -0.211 -0.941 1.172 0.464 -0.037 RESID 67 (I): 0.295 -0.202 0.377 -1.567 -1.619 0.360 RESID 68 (R): -0.329 -0.712 -5.663 1.772 0.552 -0.105 RESID 69 (R): -0.437 0.004 -6.065 1.198 -0.043 -0.463 RESID 70 (R): 4.838 -0.129 1.487 0.891 -0.411 0.133 RESID 71 (L): -1.574 -0.269 ----- 1.200 0.343 -0.254 RESID 72 (Q): -5.320 -0.328 0.855 0.518 -0.731 -0.815 RESID 73 (L): -5.513 -0.096 2.741 0.310 -0.888 -0.134 RESID 74 (N): 2.005 -0.075 -1.541 0.036 -2.292 0.554 RESID 75 (A): -1.240 -0.219 -0.108 0.658 -0.140 -0.060 RESID 76 (N): -2.513 -0.021 -0.344 -1.103 -0.567 -0.018 RESID 77 (Q): 1.918 -0.193 -0.287 1.192 0.955 -0.174 RESID 78 (A): 5.272 -0.114 0.346 0.657 0.885 0.247 RESID 79 (F): -4.387 -0.845 -1.139 2.236 -0.059 -0.521 RESID 80 (F): 2.615 0.180 0.129 0.537 -0.723 -0.069 RESID 81 (L): -2.141 -0.094 ----- -0.847 2.221 -0.015 RESID 82 (L): 0.655 -0.422 -1.082 1.051 -1.663 0.115 RESID 83 (V): 2.178 -0.195 0.060 0.643 0.074 -0.291 RESID 84 (N): -2.477 0.078 ----- 0.347 1.433 0.268 RESID 85 (G): -0.737 ----- 0.863 0.231 ----- 0.217 RESID 86 (H): -2.477 0.329 ----- 0.043 0.360 -0.099 RESID 87 (S): -2.129 0.109 1.093 -1.502 0.313 -0.078 RESID 88 (M): 1.574 0.141 1.216 0.143 0.050 0.660 RESID 89 (V): 2.184 0.185 0.687 -1.307 1.262 -0.127 RESID 90 (S): 3.575 0.086 -0.743 -0.204 -0.031 0.504 RESID 91 (V): -4.259 0.167 ----- 0.476 0.999 0.396 RESID 92 (S): -3.854 0.137 ----- -1.044 0.168 0.245 RESID 93 (T): 0.029 0.074 ----- -0.483 2.222 -0.307 RESID 94 (P): ----- -0.162 ----- 0.159 0.394 ----- RESID 95 (I): 2.176 0.133 ----- 1.687 0.008 0.790 RESID 96 (S): 1.309 -0.154 ----- -0.227 -1.286 0.141 RESID 97 (E): 1.919 0.090 ----- 0.205 0.551 -0.314 RESID 98 (V): 1.894 0.088 ----- 0.054 1.126 0.006 RESID 99 (Y): -2.262 0.060 -1.628 0.016 0.768 0.359 RESID 100 (E): -3.175 0.240 0.188 0.902 0.495 -0.581 RESID 101 (S): -4.052 0.177 1.220 -0.128 0.924 -0.298 RESID 102 (E): -0.702 0.146 ----- -0.074 -0.629 0.865 RESID 103 (K): -2.872 0.004 -1.503 -0.355 -0.311 -0.036 RESID 104 (D): -3.384 0.212 -0.674 1.049 0.283 0.094 RESID 105 (E): 4.040 0.039 ----- 0.058 0.503 -0.111 RESID 106 (D): 4.156 -0.334 -1.064 1.016 0.332 1.743 RESID 107 (G): -0.914 ----- ----- -0.097 ----- -0.085 RESID 108 (F): 3.794 0.155 4.477 0.498 0.308 1.601 RESID 109 (L): -2.060 0.111 ----- -0.110 1.530 -0.733 RESID 110 (Y): 0.474 0.396 ----- -0.302 0.478 0.309 RESID 111 (M): -1.604 0.112 ----- -0.248 0.226 0.798 RESID 112 (V): 0.449 0.614 2.036 -1.684 0.504 -0.245 RESID 113 (Y): -2.543 0.230 0.011 -0.687 1.419 -0.994 RESID 114 (A): -2.272 -0.239 -0.110 -0.453 3.158 -0.267 RESID 115 (S): -0.887 -0.199 -2.184 -1.621 0.279 0.630 RESID 116 (Q): -0.427 -0.106 -1.183 -0.540 1.458 -0.455 RESID 117 (E): -0.471 -0.870 -0.425 -0.588 0.688 -0.717 RESID 118 (T): -2.219 0.219 -0.253 -1.511 0.904 -0.422 RESID 119 (F): 6.911 -0.139 0.042 0.748 -1.093 0.573 DATA CS_STAT_INFO N RMS: 2.892 ppm Count: 112 Average Difference: -0.190 +/- 2.899 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 121 Average Difference: 0.015 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.976 ppm Count: 73 Average Difference: 0.536 +/- 1.915 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 118 Average Difference: -0.047 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 115 Average Difference: -0.314 +/- 1.144 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 112 Average Difference: -0.061 +/- 0.524 ppm