For BMRB entry 19340: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 116.736 0.376 RESID 2 (S): HA 4.500 4.500 4.023 0.477 RESID 2 (S): CA 58.547 58.547 58.182 0.365 RESID 2 (S): CB 63.820 63.820 63.876 -0.056 RESID 2 (S): H 8.748 8.748 7.981 0.767 RESID 3 (F): N 123.783 123.783 121.211 2.572 RESID 3 (F): HA 4.221 4.221 4.475 -0.254 RESID 3 (F): CA 61.091 61.091 58.850 2.241 RESID 3 (F): CB 38.867 38.867 38.315 0.552 RESID 3 (F): H 8.398 8.398 8.517 -0.119 RESID 4 (G): N 106.435 106.435 108.171 -1.736 RESID 4 (G): CA 47.219 47.219 46.795 0.424 RESID 4 (G): H 8.699 8.699 8.325 0.374 RESID 5 (L): N 121.041 121.041 119.970 1.071 RESID 5 (L): HA 4.131 4.131 4.233 -0.102 RESID 5 (L): CA 57.606 57.606 57.196 0.410 RESID 5 (L): CB 41.791 41.791 41.569 0.222 RESID 5 (L): H 7.590 7.590 7.361 0.229 RESID 6 (V): N 118.980 118.980 114.454 4.526 RESID 6 (V): HA 3.701 3.701 3.780 -0.079 RESID 6 (V): CA 65.768 65.768 65.443 0.325 RESID 6 (V): CB 32.323 32.323 31.784 0.539 RESID 6 (V): H 7.630 7.630 7.534 0.096 RESID 7 (L): N 120.127 120.127 117.221 2.906 RESID 7 (L): HA 4.260 4.260 4.209 0.051 RESID 7 (L): CA 57.071 57.071 56.145 0.926 RESID 7 (L): CB 41.791 41.791 41.526 0.265 RESID 7 (L): H 8.171 8.171 7.456 0.715 RESID 8 (N): N 114.592 114.592 114.996 -0.404 RESID 8 (N): HA 4.824 4.824 4.739 0.085 RESID 8 (N): CA 52.723 52.723 53.271 -0.548 RESID 8 (N): CB 39.341 39.341 39.294 0.047 RESID 8 (N): H 7.602 7.602 7.360 0.242 RESID 9 (S): N 116.029 116.029 116.507 -0.478 RESID 9 (S): HA 4.690 4.690 4.619 0.071 RESID 9 (S): CA 56.675 56.675 57.132 -0.457 RESID 9 (S): CB 64.210 64.210 63.580 0.630 RESID 9 (S): H 7.186 7.186 7.805 -0.619 RESID 10 (P): HA 4.439 4.439 4.453 -0.014 RESID 10 (P): CA 64.707 64.707 64.513 0.194 RESID 10 (P): CB 32.044 32.044 31.991 0.053 RESID 11 (N): N 114.702 114.702 114.544 0.158 RESID 11 (N): HA 5.059 5.059 4.858 0.201 RESID 11 (N): CA 52.766 52.766 51.989 0.777 RESID 11 (N): CB 40.287 40.287 37.942 2.345 RESID 11 (N): H 8.150 8.150 7.936 0.214 RESID 12 (G): N 122.938 122.938 109.776 13.162 RESID 12 (G): CA 44.121 44.121 45.739 -1.618 RESID 12 (G): H 7.324 7.324 7.679 -0.355 RESID 13 (L): N 124.662 124.662 119.876 4.786 RESID 13 (L): HA 3.729 3.729 4.519 -0.790 RESID 13 (L): CA 58.020 58.020 55.183 2.837 RESID 13 (L): CB 43.685 43.685 42.452 1.233 RESID 13 (L): H 9.253 9.253 8.381 0.872 RESID 14 (R): N 113.071 113.071 118.921 -5.850 RESID 14 (R): HA 4.288 4.288 4.178 0.110 RESID 14 (R): CA 56.390 56.390 57.143 -0.753 RESID 14 (R): CB 30.039 30.039 30.305 -0.266 RESID 14 (R): H 8.168 8.168 8.218 -0.050 RESID 15 (S): N 118.055 118.055 114.068 3.987 RESID 15 (S): HA 4.690 4.690 4.720 -0.030 RESID 15 (S): CA 57.520 57.520 57.423 0.097 RESID 15 (S): CB 65.463 65.463 64.050 1.413 RESID 15 (S): H 8.264 8.264 7.683 0.581 RESID 16 (P): HA 4.377 4.377 4.341 0.036 RESID 16 (P): CA 65.354 65.354 64.994 0.360 RESID 16 (P): CB 31.766 31.766 31.990 -0.224 RESID 17 (Q): N 117.374 117.374 118.065 -0.691 RESID 17 (Q): HA 4.115 4.115 4.053 0.062 RESID 17 (Q): CA 59.271 59.271 58.782 0.489 RESID 17 (Q): CB 27.894 27.894 27.234 0.660 RESID 17 (Q): H 8.661 8.661 8.736 -0.075 RESID 18 (A): N 122.904 122.904 122.899 0.005 RESID 18 (A): HA 3.869 3.869 4.391 -0.522 RESID 18 (A): CA 55.389 55.389 54.228 1.161 RESID 18 (A): CB 19.317 19.317 18.402 0.915 RESID 18 (A): H 7.785 7.785 8.118 -0.333 RESID 19 (K): N 116.947 116.947 119.145 -2.198 RESID 19 (K): HA 3.752 3.752 4.036 -0.284 RESID 19 (K): CA 60.730 60.730 59.284 1.446 RESID 19 (K): CB 31.599 31.599 32.297 -0.699 RESID 19 (K): H 7.410 7.410 7.633 -0.223 RESID 20 (A): N 119.887 119.887 122.008 -2.121 RESID 20 (A): HA 4.171 4.171 4.033 0.138 RESID 20 (A): CA 55.009 55.009 55.026 -0.017 RESID 20 (A): CB 18.287 18.287 18.468 -0.181 RESID 20 (A): H 7.362 7.362 7.598 -0.236 RESID 21 (R): N 118.182 118.182 118.861 -0.679 RESID 21 (R): HA 4.048 4.048 4.031 0.017 RESID 21 (R): CA 60.592 60.592 59.292 1.300 RESID 21 (R): CB 32.016 32.016 30.314 1.702 RESID 21 (R): H 7.502 7.502 7.589 -0.087 RESID 22 (I): N 122.484 122.484 119.884 2.600 RESID 22 (I): HA 3.545 3.545 3.685 -0.140 RESID 22 (I): CA 66.010 66.010 65.400 0.610 RESID 22 (I): CB 38.004 38.004 37.548 0.456 RESID 22 (I): H 9.258 9.258 8.089 1.169 RESID 23 (N): N 119.721 119.721 118.427 1.294 RESID 23 (N): HA 4.277 4.277 4.348 -0.071 RESID 23 (N): CA 57.158 57.158 57.002 0.156 RESID 23 (N): CB 38.951 38.951 38.179 0.771 RESID 23 (N): H 8.395 8.395 8.035 0.360 RESID 24 (N): N 117.554 117.554 117.963 -0.409 RESID 24 (N): HA 4.495 4.495 4.499 -0.004 RESID 24 (N): CA 56.459 56.459 55.785 0.674 RESID 24 (N): CB 37.954 37.954 37.993 -0.039 RESID 24 (N): H 8.002 8.002 7.689 0.313 RESID 25 (L): N 123.367 123.367 121.998 1.369 RESID 25 (L): HA 4.154 4.154 4.134 0.020 RESID 25 (L): CA 57.917 57.917 58.408 -0.491 RESID 25 (L): CB 42.933 42.933 41.919 1.014 RESID 25 (L): H 8.235 8.235 7.611 0.624 RESID 26 (A): N 123.137 123.137 120.128 3.009 RESID 26 (A): HA 3.869 3.869 4.093 -0.224 RESID 26 (A): CA 55.708 55.708 54.790 0.918 RESID 26 (A): CB 16.950 16.950 18.172 -1.222 RESID 26 (A): H 9.068 9.068 8.429 0.639 RESID 27 (S): N 113.809 113.809 113.148 0.661 RESID 27 (S): HA 4.182 4.182 4.434 -0.252 RESID 27 (S): CA 62.075 62.075 60.135 1.940 RESID 27 (S): CB 62.929 62.929 64.013 -1.083 RESID 27 (S): H 8.004 8.004 7.403 0.601 RESID 28 (A): N 124.782 124.782 125.646 -0.864 RESID 28 (A): HA 4.204 4.204 4.062 0.142 RESID 28 (A): CA 55.260 55.260 55.183 0.077 RESID 28 (A): CB 17.702 17.702 18.436 -0.734 RESID 28 (A): H 7.970 7.970 7.873 0.097 RESID 29 (L): N 117.907 117.907 117.653 0.254 RESID 29 (L): HA 3.824 3.824 3.863 -0.039 RESID 29 (L): CA 57.995 57.995 58.085 -0.090 RESID 29 (L): CB 42.526 42.526 41.382 1.144 RESID 29 (L): H 8.960 8.960 8.749 0.211 RESID 30 (S): N 112.859 112.859 112.383 0.476 RESID 30 (S): HA 4.076 4.076 4.072 0.004 RESID 30 (S): CA 61.998 61.998 60.842 1.156 RESID 30 (S): CB 63.012 63.012 62.934 0.078 RESID 30 (S): H 7.951 7.951 7.896 0.055 RESID 31 (T): N 109.820 109.820 115.931 -6.111 RESID 31 (T): HA 4.472 4.472 4.242 0.230 RESID 31 (T): CA 62.731 62.731 64.508 -1.777 RESID 31 (T): CB 69.362 69.362 69.168 0.194 RESID 31 (T): H 7.164 7.164 7.485 -0.321 RESID 32 (A): N 122.926 122.926 122.897 0.029 RESID 32 (A): HA 4.427 4.427 4.277 0.150 RESID 32 (A): CA 53.085 53.085 53.510 -0.425 RESID 32 (A): CB 20.626 20.626 19.860 0.766 RESID 32 (A): H 7.997 7.997 7.638 0.359 RESID 33 (V): N 116.339 116.339 117.370 -1.031 RESID 33 (V): HA 4.461 4.461 4.070 0.391 RESID 33 (V): CA 61.601 61.601 62.613 -1.012 RESID 33 (V): CB 32.629 32.629 31.924 0.705 RESID 33 (V): H 7.550 7.550 8.013 -0.463 RESID 34 (G): N 113.114 113.114 114.094 -0.980 RESID 34 (G): CA 45.269 45.269 45.880 -0.611 RESID 34 (G): H 7.886 7.886 8.550 -0.664 RESID 35 (R): N 120.709 120.709 120.254 0.455 RESID 35 (R): HA 4.383 4.383 4.318 0.065 RESID 35 (R): CA 57.900 57.900 57.054 0.846 RESID 35 (R): CB 29.872 29.872 29.691 0.181 RESID 35 (R): H 8.773 8.773 8.454 0.319 RESID 36 (N): N 114.578 114.578 116.787 -2.209 RESID 36 (N): HA 4.824 4.824 4.734 0.090 RESID 36 (N): CA 53.094 53.094 52.296 0.798 RESID 36 (N): CB 38.617 38.617 38.254 0.363 RESID 36 (N): H 8.628 8.628 7.986 0.642 RESID 37 (G): N 108.462 108.462 110.072 -1.610 RESID 37 (G): CA 44.717 44.717 45.822 -1.105 RESID 37 (G): H 7.880 7.880 7.986 -0.106 RESID 38 (V): N 121.761 121.761 120.500 1.261 RESID 38 (V): HA 4.377 4.377 4.237 0.140 RESID 38 (V): CA 61.066 61.066 61.373 -0.307 RESID 38 (V): CB 33.771 33.771 33.968 -0.197 RESID 38 (V): H 8.565 8.565 7.768 0.797 RESID 39 (D): N 127.585 127.585 128.066 -0.481 RESID 39 (D): HA 4.651 4.651 4.895 -0.244 RESID 39 (D): CA 53.845 53.845 52.811 1.034 RESID 39 (D): CB 41.429 41.429 40.524 0.905 RESID 39 (D): H 9.007 9.007 8.523 0.484 RESID 40 (V): N 129.021 129.021 126.716 2.305 RESID 40 (V): HA 3.495 3.495 3.803 -0.308 RESID 40 (V): CA 67.399 67.399 65.049 2.350 RESID 40 (V): CB 32.351 32.351 31.505 0.846 RESID 40 (V): H 8.632 8.632 8.662 -0.030 RESID 41 (N): N 122.301 122.301 118.639 3.662 RESID 41 (N): HA 4.450 4.450 4.344 0.106 RESID 41 (N): CA 57.011 57.011 56.778 0.233 RESID 41 (N): CB 37.837 37.837 38.393 -0.556 RESID 41 (N): H 8.673 8.673 7.949 0.724 RESID 42 (A): N 124.313 124.313 122.588 1.725 RESID 42 (A): HA 4.198 4.198 4.259 -0.061 RESID 42 (A): CA 54.871 54.871 54.605 0.266 RESID 42 (A): CB 18.677 18.677 18.438 0.239 RESID 42 (A): H 8.420 8.420 7.477 0.943 RESID 43 (F): N 119.198 119.198 119.683 -0.485 RESID 43 (F): HA 4.483 4.483 4.204 0.279 RESID 43 (F): CA 58.167 58.167 59.103 -0.936 RESID 43 (F): CB 39.174 39.174 38.528 0.646 RESID 43 (F): H 8.611 8.611 8.809 -0.198 RESID 44 (T): N 116.700 116.700 114.233 2.467 RESID 44 (T): HA 4.349 4.349 3.748 0.601 RESID 44 (T): CA 68.443 68.443 65.661 2.782 RESID 44 (T): CB 68.248 68.248 68.341 -0.093 RESID 44 (T): H 8.881 8.881 8.732 0.149 RESID 45 (S): N 116.018 116.018 116.904 -0.886 RESID 45 (S): HA 4.117 4.117 4.183 -0.066 RESID 45 (S): CA 62.507 62.507 62.317 0.190 RESID 45 (S): CB 62.706 62.706 62.996 -0.290 RESID 45 (S): H 8.020 8.020 7.727 0.293 RESID 46 (G): N 108.460 108.460 108.890 -0.430 RESID 46 (G): CA 47.106 47.106 46.737 0.369 RESID 46 (G): H 7.871 7.871 7.707 0.164 RESID 47 (L): N 123.148 123.148 122.662 0.486 RESID 47 (L): HA 3.830 3.830 3.986 -0.156 RESID 47 (L): CA 58.340 58.340 57.304 1.036 RESID 47 (L): CB 42.432 42.432 41.443 0.989 RESID 47 (L): H 8.221 8.221 7.374 0.847 RESID 48 (R): N 118.694 118.694 119.114 -0.420 RESID 48 (R): HA 3.847 3.847 3.965 -0.118 RESID 48 (R): CA 60.238 60.238 59.795 0.443 RESID 48 (R): CB 30.345 30.345 29.805 0.539 RESID 48 (R): H 8.646 8.646 8.394 0.252 RESID 49 (A): N 122.114 122.114 120.611 1.503 RESID 49 (A): HA 4.159 4.159 4.247 -0.088 RESID 49 (A): CA 55.208 55.208 54.937 0.271 RESID 49 (A): CB 18.092 18.092 18.150 -0.058 RESID 49 (A): H 8.078 8.078 7.620 0.458 RESID 50 (T): N 115.708 115.708 116.896 -1.188 RESID 50 (T): HA 3.696 3.696 4.031 -0.335 RESID 50 (T): CA 67.692 67.692 66.914 0.778 RESID 50 (T): CB 68.599 68.599 68.901 -0.302 RESID 50 (T): H 7.577 7.577 7.600 -0.023 RESID 51 (L): N 121.108 121.108 122.877 -1.769 RESID 51 (L): HA 3.791 3.791 4.113 -0.322 RESID 51 (L): CA 58.253 58.253 57.749 0.504 RESID 51 (L): CB 41.986 41.986 40.847 1.139 RESID 51 (L): H 8.014 8.014 8.782 -0.768 RESID 52 (S): N 115.122 115.122 114.228 0.894 RESID 52 (S): HA 4.154 4.154 4.104 0.050 RESID 52 (S): CA 61.765 61.765 61.405 0.360 RESID 52 (S): CB 62.901 62.901 62.801 0.100 RESID 52 (S): H 8.442 8.442 7.914 0.528 RESID 53 (N): N 119.438 119.438 120.179 -0.741 RESID 53 (N): HA 4.640 4.640 4.491 0.149 RESID 53 (N): CA 55.993 55.993 56.160 -0.167 RESID 53 (N): CB 39.508 39.508 38.783 0.724 RESID 53 (N): H 7.705 7.705 7.860 -0.155 RESID 54 (L): N 120.042 120.042 120.744 -0.702 RESID 54 (L): HA 4.193 4.193 4.253 -0.060 RESID 54 (L): CA 57.115 57.115 57.507 -0.392 RESID 54 (L): CB 42.989 42.989 42.055 0.934 RESID 54 (L): H 7.811 7.811 8.695 -0.884 RESID 55 (G): N 109.450 109.450 105.947 3.503 RESID 55 (G): CA 47.676 47.676 46.537 1.139 RESID 55 (G): H 8.074 8.074 8.197 -0.123 RESID 56 (D): N 121.016 121.016 117.901 3.115 RESID 56 (D): HA 4.757 4.757 4.828 -0.071 RESID 56 (D): CA 54.811 54.811 53.327 1.484 RESID 56 (D): CB 40.538 40.538 41.405 -0.867 RESID 56 (D): H 8.144 8.144 7.501 0.643 RESID 57 (S): N 113.978 113.978 114.954 -0.976 RESID 57 (S): HA 4.305 4.305 4.494 -0.189 RESID 57 (S): CA 60.031 60.031 59.820 0.211 RESID 57 (S): CB 65.212 65.212 64.224 0.988 RESID 57 (S): H 7.742 7.742 7.866 -0.124 RESID 58 (G): N 110.315 110.315 107.354 2.961 RESID 58 (G): CA 45.690 45.690 44.974 0.716 RESID 58 (G): H 8.306 8.306 7.879 0.427 RESID 59 (M): N 120.024 120.024 116.756 3.268 RESID 59 (M): HA 4.416 4.416 4.866 -0.450 RESID 59 (M): CA 56.597 56.597 54.502 2.095 RESID 59 (M): CB 34.328 34.328 34.237 0.090 RESID 59 (M): H 7.686 7.686 7.302 0.384 RESID 60 (S): N 122.795 122.795 114.542 8.253 RESID 60 (S): HA 4.601 4.601 4.783 -0.182 RESID 60 (S): CA 57.598 57.598 54.806 2.792 RESID 60 (S): CB 62.511 62.511 64.918 -2.407 RESID 60 (S): H 9.088 9.088 8.304 0.784 RESID 61 (P): HA 4.215 4.215 4.532 -0.317 RESID 61 (P): CA 66.622 66.622 64.227 2.395 RESID 61 (P): CB 31.961 31.961 31.951 0.010 RESID 62 (N): N 113.170 113.170 116.737 -3.567 RESID 62 (N): HA 4.377 4.377 4.792 -0.415 RESID 62 (N): CA 56.416 56.416 55.095 1.321 RESID 62 (N): CB 38.004 38.004 39.901 -1.897 RESID 62 (N): H 8.389 8.389 8.456 -0.067 RESID 63 (E): N 120.222 120.222 120.804 -0.582 RESID 63 (E): HA 3.752 3.752 4.131 -0.379 RESID 63 (E): CA 59.668 59.668 58.656 1.012 RESID 63 (E): CB 37.837 37.837 29.174 8.663 RESID 63 (E): H 7.428 7.428 7.561 -0.133 RESID 64 (A): N 120.568 120.568 122.074 -1.506 RESID 64 (A): HA 4.076 4.076 4.061 0.015 RESID 64 (A): CA 54.820 54.820 55.429 -0.609 RESID 64 (A): CB 18.342 18.342 18.561 -0.219 RESID 64 (A): H 8.640 8.640 7.785 0.855 RESID 65 (K): N 115.104 115.104 116.668 -1.564 RESID 65 (K): HA 3.623 3.623 4.005 -0.382 RESID 65 (K): CA 60.876 60.876 59.162 1.714 RESID 65 (K): CB 32.852 32.852 32.161 0.691 RESID 65 (K): H 7.472 7.472 8.280 -0.808 RESID 66 (V): N 116.911 116.911 119.195 -2.284 RESID 66 (V): HA 3.551 3.551 3.997 -0.446 RESID 66 (V): CA 67.304 67.304 64.366 2.938 RESID 66 (V): CB 31.543 31.543 32.087 -0.544 RESID 66 (V): H 7.045 7.045 7.259 -0.214 RESID 67 (E): N 120.755 120.755 119.928 0.827 RESID 67 (E): HA 4.042 4.042 4.109 -0.067 RESID 67 (E): CA 58.409 58.409 59.936 -1.527 RESID 67 (E): CB 32.935 32.935 29.745 3.190 RESID 67 (E): H 8.439 8.439 8.643 -0.204 RESID 68 (V): N 119.280 119.280 115.942 3.338 RESID 68 (V): HA 3.355 3.355 3.778 -0.423 RESID 68 (V): CA 67.433 67.433 66.165 1.268 RESID 68 (V): CB 30.652 30.652 31.014 -0.362 RESID 68 (V): H 8.473 8.473 8.015 0.458 RESID 69 (L): N 117.578 117.578 119.711 -2.133 RESID 69 (L): HA 3.958 3.958 3.994 -0.036 RESID 69 (L): CA 58.357 58.357 57.518 0.839 RESID 69 (L): CB 42.098 42.098 41.307 0.791 RESID 69 (L): H 7.292 7.292 7.673 -0.381 RESID 70 (L): N 118.482 118.482 118.949 -0.467 RESID 70 (L): HA 3.981 3.981 3.953 0.028 RESID 70 (L): CA 58.374 58.374 57.923 0.451 RESID 70 (L): CB 42.181 42.181 41.904 0.277 RESID 70 (L): H 8.237 8.237 7.533 0.704 RESID 71 (E): N 123.582 123.582 119.748 3.834 RESID 71 (E): HA 3.724 3.724 3.957 -0.233 RESID 71 (E): CA 61.083 61.083 59.781 1.302 RESID 71 (E): CB 37.308 37.308 29.633 7.676 RESID 71 (E): H 8.915 8.915 7.860 1.055 RESID 72 (A): N 123.321 123.321 121.692 1.629 RESID 72 (A): HA 4.064 4.064 4.168 -0.104 RESID 72 (A): CA 55.700 55.700 55.146 0.554 RESID 72 (A): CB 17.841 17.841 18.767 -0.926 RESID 72 (A): H 8.994 8.994 8.255 0.739 RESID 73 (L): N 118.574 118.574 119.331 -0.757 RESID 73 (L): HA 3.958 3.958 4.022 -0.064 RESID 73 (L): CA 58.236 58.236 57.688 0.548 RESID 73 (L): CB 42.348 42.348 42.100 0.248 RESID 73 (L): H 8.544 8.544 7.584 0.960 RESID 74 (T): N 115.785 115.785 115.826 -0.041 RESID 74 (T): HA 3.578 3.578 3.854 -0.276 RESID 74 (T): CA 68.727 68.727 67.360 1.367 RESID 74 (T): CB 67.691 67.691 68.534 -0.843 RESID 74 (T): H 8.137 8.137 8.273 -0.136 RESID 75 (A): N 123.543 123.543 122.669 0.874 RESID 75 (A): HA 3.696 3.696 3.964 -0.268 RESID 75 (A): CA 55.562 55.562 55.154 0.408 RESID 75 (A): CB 19.373 19.373 18.249 1.124 RESID 75 (A): H 8.585 8.585 7.682 0.903 RESID 76 (A): N 118.729 118.729 120.907 -2.178 RESID 76 (A): HA 3.774 3.774 4.015 -0.241 RESID 76 (A): CA 55.441 55.441 54.409 1.032 RESID 76 (A): CB 18.148 18.148 18.582 -0.434 RESID 76 (A): H 8.199 8.199 7.213 0.986 RESID 77 (L): N 117.321 117.321 119.323 -2.002 RESID 77 (L): HA 3.875 3.875 3.818 0.057 RESID 77 (L): CA 58.202 58.202 57.798 0.404 RESID 77 (L): CB 40.622 40.622 41.727 -1.105 RESID 77 (L): H 8.265 8.265 8.773 -0.508 RESID 78 (Q): N 121.687 121.687 117.919 3.768 RESID 78 (Q): HA 3.813 3.813 4.018 -0.205 RESID 78 (Q): CA 58.633 58.633 58.286 0.347 RESID 78 (Q): CB 32.439 32.439 28.041 4.398 RESID 78 (Q): H 8.776 8.776 8.083 0.693 RESID 79 (L): N 120.042 120.042 120.214 -0.172 RESID 79 (L): HA 4.008 4.008 4.178 -0.170 RESID 79 (L): CA 57.736 57.736 57.331 0.405 RESID 79 (L): CB 42.543 42.543 42.152 0.391 RESID 79 (L): H 7.990 7.990 7.310 0.680 RESID 80 (L): N 122.157 122.157 120.476 1.681 RESID 80 (L): HA 3.824 3.824 4.007 -0.183 RESID 80 (L): CA 58.089 58.089 57.020 1.069 RESID 80 (L): CB 42.404 42.404 39.930 2.474 RESID 80 (L): H 8.454 8.454 8.518 -0.064 RESID 81 (S): N 114.179 114.179 114.358 -0.179 RESID 81 (S): HA 3.897 3.897 4.238 -0.341 RESID 81 (S): CA 61.756 61.756 60.610 1.146 RESID 81 (S): CB 63.486 63.486 62.901 0.584 RESID 81 (S): H 8.006 8.006 7.907 0.099 RESID 82 (S): N 113.392 113.392 114.605 -1.213 RESID 82 (S): HA 4.718 4.718 4.686 0.032 RESID 82 (S): CA 57.718 57.718 57.664 0.054 RESID 82 (S): CB 64.377 64.377 64.396 -0.019 RESID 82 (S): H 7.160 7.160 7.938 -0.778 RESID 83 (S): N 117.607 117.607 118.523 -0.916 RESID 83 (S): HA 4.885 4.885 4.612 0.273 RESID 83 (S): CA 59.263 59.263 57.864 1.399 RESID 83 (S): CB 65.352 65.352 64.888 0.464 RESID 83 (S): H 7.369 7.369 7.742 -0.373 RESID 84 (T): N 117.656 117.656 114.364 3.292 RESID 84 (T): HA 4.545 4.545 4.431 0.114 RESID 84 (T): CA 62.006 62.006 62.202 -0.196 RESID 84 (T): CB 69.724 69.724 69.251 0.472 RESID 84 (T): H 8.488 8.488 8.271 0.217 RESID 85 (L): N 130.429 130.429 119.703 10.726 RESID 85 (L): HA 4.288 4.288 4.114 0.174 RESID 85 (L): CA 56.295 56.295 55.253 1.042 RESID 85 (L): CB 42.390 42.390 40.484 1.906 RESID 85 (L): H 8.878 8.878 7.679 1.199 RESID 86 (G): N 112.150 112.150 107.364 4.786 RESID 86 (G): CA 43.802 43.802 45.595 -1.793 RESID 86 (G): H 7.901 7.901 8.907 -1.006 RESID 87 (A): N 122.559 122.559 122.486 0.073 RESID 87 (A): HA 4.284 4.284 4.486 -0.202 RESID 87 (A): CA 51.955 51.955 52.122 -0.167 RESID 87 (A): CB 19.345 19.345 19.689 -0.344 RESID 87 (A): H 8.113 8.113 7.605 0.508 RESID 88 (V): N 122.375 122.375 118.238 4.137 RESID 88 (V): HA 3.807 3.807 4.270 -0.463 RESID 88 (V): CA 62.964 62.964 62.789 0.174 RESID 88 (V): CB 32.629 32.629 32.835 -0.206 RESID 88 (V): H 8.447 8.447 8.332 0.115 RESID 89 (D): N 127.408 127.408 119.519 7.889 RESID 89 (D): HA 4.858 4.858 4.455 0.403 RESID 89 (D): CA 52.602 52.602 54.485 -1.883 RESID 89 (D): CB 40.817 40.817 40.083 0.734 RESID 89 (D): H 8.570 8.570 8.414 0.156 RESID 90 (T): N 116.481 116.481 109.849 6.632 RESID 90 (T): HA 3.953 3.953 4.096 -0.143 RESID 90 (T): CA 63.879 63.879 64.093 -0.214 RESID 90 (T): CB 68.833 68.833 69.113 -0.280 RESID 90 (T): H 8.539 8.539 8.289 0.250 RESID 91 (T): N 114.681 114.681 114.832 -0.151 RESID 91 (T): HA 4.182 4.182 4.282 -0.100 RESID 91 (T): CA 64.750 64.750 64.093 0.657 RESID 91 (T): CB 69.055 69.055 68.714 0.341 RESID 91 (T): H 8.335 8.335 7.923 0.412 RESID 92 (S): N 114.236 114.236 117.038 -2.802 RESID 92 (S): HA 4.668 4.668 4.617 0.051 RESID 92 (S): CA 58.460 58.460 58.478 -0.018 RESID 92 (S): CB 64.433 64.433 63.482 0.951 RESID 92 (S): H 7.642 7.642 7.609 0.033 RESID 93 (I): N 122.128 122.128 123.183 -1.055 RESID 93 (I): HA 3.813 3.813 3.767 0.046 RESID 93 (I): CA 65.130 65.130 65.185 -0.055 RESID 93 (I): CB 38.199 38.199 37.252 0.947 RESID 93 (I): H 7.276 7.276 7.164 0.112 RESID 94 (G): N 108.426 108.426 107.224 1.202 RESID 94 (G): CA 46.999 46.999 47.230 -0.231 RESID 94 (G): H 8.756 8.756 8.651 0.105 RESID 95 (L): N 123.674 123.674 122.376 1.298 RESID 95 (L): HA 4.282 4.282 4.165 0.117 RESID 95 (L): CA 58.029 58.029 57.632 0.397 RESID 95 (L): CB 41.262 41.262 41.777 -0.515 RESID 95 (L): H 7.568 7.568 7.567 0.001 RESID 96 (T): N 119.717 119.717 117.267 2.450 RESID 96 (T): HA 3.837 3.837 3.929 -0.092 RESID 96 (T): CA 66.683 66.683 67.345 -0.662 RESID 96 (T): CB 67.969 67.969 68.428 -0.459 RESID 96 (T): H 8.430 8.430 8.439 -0.009 RESID 97 (S): N 117.285 117.285 116.609 0.676 RESID 97 (S): HA 4.094 4.094 4.138 -0.044 RESID 97 (S): CA 62.507 62.507 61.793 0.714 RESID 97 (S): CB 62.845 62.845 63.053 -0.208 RESID 97 (S): H 9.000 9.000 8.750 0.250 RESID 98 (N): N 121.846 121.846 119.317 2.529 RESID 98 (N): HA 4.388 4.388 4.616 -0.228 RESID 98 (N): CA 56.882 56.882 55.535 1.347 RESID 98 (N): CB 38.834 38.834 38.654 0.180 RESID 98 (N): H 7.939 7.939 7.662 0.277 RESID 99 (S): N 117.585 117.585 117.170 0.415 RESID 99 (S): HA 4.204 4.204 4.310 -0.106 RESID 99 (S): CA 62.886 62.886 62.068 0.818 RESID 99 (S): CB 62.984 62.984 63.346 -0.362 RESID 99 (S): H 8.370 8.370 8.229 0.141 RESID 100 (V): N 121.524 121.524 119.364 2.160 RESID 100 (V): HA 3.551 3.551 3.915 -0.364 RESID 100 (V): CA 67.951 67.951 66.518 1.433 RESID 100 (V): CB 31.654 31.654 31.290 0.364 RESID 100 (V): H 8.565 8.565 8.332 0.233 RESID 101 (S): N 113.005 113.005 116.060 -3.055 RESID 101 (S): HA 3.875 3.875 4.125 -0.250 RESID 101 (S): CA 62.326 62.326 61.537 0.789 RESID 101 (S): CB 63.263 63.263 62.789 0.473 RESID 101 (S): H 8.272 8.272 7.831 0.441 RESID 102 (K): N 119.357 119.357 121.425 -2.068 RESID 102 (K): HA 4.020 4.020 4.104 -0.084 RESID 102 (K): CA 59.599 59.599 59.013 0.586 RESID 102 (K): CB 33.143 33.143 32.505 0.638 RESID 102 (K): H 7.953 7.953 7.776 0.177 RESID 103 (A): N 120.882 120.882 122.726 -1.844 RESID 103 (A): HA 4.243 4.243 3.993 0.250 RESID 103 (A): CA 54.587 54.587 54.873 -0.285 RESID 103 (A): CB 20.626 20.626 18.276 2.350 RESID 103 (A): H 8.049 8.049 8.314 -0.265 RESID 104 (V): N 116.191 116.191 118.724 -2.533 RESID 104 (V): HA 3.249 3.249 3.373 -0.124 RESID 104 (V): CA 67.114 67.114 66.726 0.388 RESID 104 (V): CB 31.014 31.014 31.798 -0.784 RESID 104 (V): H 8.572 8.572 8.206 0.366 RESID 105 (A): N 121.884 121.884 120.424 1.460 RESID 105 (A): HA 3.891 3.891 4.222 -0.331 RESID 105 (A): CA 55.303 55.303 54.362 0.941 RESID 105 (A): CB 18.482 18.482 18.360 0.122 RESID 105 (A): H 8.347 8.347 7.724 0.623 RESID 106 (Q): N 113.657 113.657 118.611 -4.954 RESID 106 (Q): HA 4.031 4.031 4.116 -0.085 RESID 106 (Q): CA 58.348 58.348 58.390 -0.042 RESID 106 (Q): CB 35.247 35.247 28.994 6.253 RESID 106 (Q): H 7.838 7.838 7.886 -0.048 RESID 107 (A): N 117.818 117.818 121.066 -3.248 RESID 107 (A): HA 4.254 4.254 4.310 -0.056 RESID 107 (A): CA 54.155 54.155 54.036 0.118 RESID 107 (A): CB 22.158 22.158 18.814 3.345 RESID 107 (A): H 8.145 8.145 7.838 0.307 RESID 108 (L): N 113.428 113.428 118.519 -5.091 RESID 108 (L): HA 4.422 4.422 4.215 0.207 RESID 108 (L): CA 54.405 54.405 55.969 -1.564 RESID 108 (L): CB 42.655 42.655 42.372 0.283 RESID 108 (L): H 8.341 8.341 7.979 0.362 N HA C CA CB H RESID 3 (F): 2.572 -0.254 ----- 2.241 0.552 -0.119 RESID 4 (G): -1.736 ----- ----- 0.424 ----- 0.374 RESID 5 (L): 1.071 -0.102 ----- 0.410 0.222 0.229 RESID 6 (V): 4.526 -0.079 ----- 0.325 0.539 0.096 RESID 7 (L): 2.906 0.051 ----- 0.926 0.265 0.715 RESID 8 (N): -0.404 0.085 ----- -0.548 0.047 0.242 RESID 9 (S): -0.478 0.071 ----- -0.457 0.630 -0.619 RESID 10 (P): ----- -0.014 ----- 0.194 0.053 ----- RESID 11 (N): 0.158 0.201 ----- 0.777 2.345 0.214 RESID 12 (G): 13.162 ----- ----- -1.618 ----- -0.355 RESID 13 (L): 4.786 -0.790 ----- 2.837 1.233 0.872 RESID 14 (R): -5.850 0.110 ----- -0.753 -0.266 -0.050 RESID 15 (S): 3.987 -0.030 ----- 0.097 1.413 0.581 RESID 16 (P): ----- 0.036 ----- 0.360 -0.224 ----- RESID 17 (Q): -0.691 0.062 ----- 0.489 0.660 -0.075 RESID 18 (A): 0.005 -0.522 ----- 1.161 0.915 -0.333 RESID 19 (K): -2.198 -0.284 ----- 1.446 -0.699 -0.223 RESID 20 (A): -2.121 0.138 ----- -0.017 -0.181 -0.236 RESID 21 (R): -0.679 0.017 ----- 1.300 1.702 -0.087 RESID 22 (I): 2.600 -0.140 ----- 0.610 0.456 1.169 RESID 23 (N): 1.294 -0.071 ----- 0.156 0.771 0.360 RESID 24 (N): -0.409 -0.004 ----- 0.674 -0.039 0.313 RESID 25 (L): 1.369 0.020 ----- -0.491 1.014 0.624 RESID 26 (A): 3.009 -0.224 ----- 0.918 -1.222 0.639 RESID 27 (S): 0.661 -0.252 ----- 1.940 -1.083 0.601 RESID 28 (A): -0.864 0.142 ----- 0.077 -0.734 0.097 RESID 29 (L): 0.254 -0.039 ----- -0.090 1.144 0.211 RESID 30 (S): 0.476 0.004 ----- 1.156 0.078 0.055 RESID 31 (T): -6.111 0.230 ----- -1.777 0.194 -0.321 RESID 32 (A): 0.029 0.150 ----- -0.425 0.766 0.359 RESID 33 (V): -1.031 0.391 ----- -1.012 0.705 -0.463 RESID 34 (G): -0.980 ----- ----- -0.611 ----- -0.664 RESID 35 (R): 0.455 0.065 ----- 0.846 0.181 0.319 RESID 36 (N): -2.209 0.090 ----- 0.798 0.363 0.642 RESID 37 (G): -1.610 ----- ----- -1.105 ----- -0.106 RESID 38 (V): 1.261 0.140 ----- -0.307 -0.197 0.797 RESID 39 (D): -0.481 -0.244 ----- 1.034 0.905 0.484 RESID 40 (V): 2.305 -0.308 ----- 2.350 0.846 -0.030 RESID 41 (N): 3.662 0.106 ----- 0.233 -0.556 0.724 RESID 42 (A): 1.725 -0.061 ----- 0.266 0.239 0.943 RESID 43 (F): -0.485 0.279 ----- -0.936 0.646 -0.198 RESID 44 (T): 2.467 0.601 ----- 2.782 -0.093 0.149 RESID 45 (S): -0.886 -0.066 ----- 0.190 -0.290 0.293 RESID 46 (G): -0.430 ----- ----- 0.369 ----- 0.164 RESID 47 (L): 0.486 -0.156 ----- 1.036 0.989 0.847 RESID 48 (R): -0.420 -0.118 ----- 0.443 0.539 0.252 RESID 49 (A): 1.503 -0.088 ----- 0.271 -0.058 0.458 RESID 50 (T): -1.188 -0.335 ----- 0.778 -0.302 -0.023 RESID 51 (L): -1.769 -0.322 ----- 0.504 1.139 -0.768 RESID 52 (S): 0.894 0.050 ----- 0.360 0.100 0.528 RESID 53 (N): -0.741 0.149 ----- -0.167 0.724 -0.155 RESID 54 (L): -0.702 -0.060 ----- -0.392 0.934 -0.884 RESID 55 (G): 3.503 ----- ----- 1.139 ----- -0.123 RESID 56 (D): 3.115 -0.071 ----- 1.484 -0.867 0.643 RESID 57 (S): -0.976 -0.189 ----- 0.211 0.988 -0.124 RESID 58 (G): 2.961 ----- ----- 0.716 ----- 0.427 RESID 59 (M): 3.268 -0.450 ----- 2.095 0.090 0.384 RESID 60 (S): 8.253 -0.182 ----- 2.792 -2.407 0.784 RESID 61 (P): ----- -0.317 ----- 2.395 0.010 ----- RESID 62 (N): -3.567 -0.415 ----- 1.321 -1.897 -0.067 RESID 63 (E): -0.582 -0.379 ----- 1.012 8.663 -0.133 RESID 64 (A): -1.506 0.015 ----- -0.609 -0.219 0.855 RESID 65 (K): -1.564 -0.382 ----- 1.714 0.691 -0.808 RESID 66 (V): -2.284 -0.446 ----- 2.938 -0.544 -0.214 RESID 67 (E): 0.827 -0.067 ----- -1.527 3.190 -0.204 RESID 68 (V): 3.338 -0.423 ----- 1.268 -0.362 0.458 RESID 69 (L): -2.133 -0.036 ----- 0.839 0.791 -0.381 RESID 70 (L): -0.467 0.028 ----- 0.451 0.277 0.704 RESID 71 (E): 3.834 -0.233 ----- 1.302 7.676 1.055 RESID 72 (A): 1.629 -0.104 ----- 0.554 -0.926 0.739 RESID 73 (L): -0.757 -0.064 ----- 0.548 0.248 0.960 RESID 74 (T): -0.041 -0.276 ----- 1.367 -0.843 -0.136 RESID 75 (A): 0.874 -0.268 ----- 0.408 1.124 0.903 RESID 76 (A): -2.178 -0.241 ----- 1.032 -0.434 0.986 RESID 77 (L): -2.002 0.057 ----- 0.404 -1.105 -0.508 RESID 78 (Q): 3.768 -0.205 ----- 0.347 4.398 0.693 RESID 79 (L): -0.172 -0.170 ----- 0.405 0.391 0.680 RESID 80 (L): 1.681 -0.183 ----- 1.069 2.474 -0.064 RESID 81 (S): -0.179 -0.341 ----- 1.146 0.584 0.099 RESID 82 (S): -1.213 0.032 ----- 0.054 -0.019 -0.778 RESID 83 (S): -0.916 0.273 ----- 1.399 0.464 -0.373 RESID 84 (T): 3.292 0.114 ----- -0.196 0.472 0.217 RESID 85 (L): 10.726 0.174 ----- 1.042 1.906 1.199 RESID 86 (G): 4.786 ----- ----- -1.793 ----- -1.006 RESID 87 (A): 0.073 -0.202 ----- -0.167 -0.344 0.508 RESID 88 (V): 4.137 -0.463 ----- 0.174 -0.206 0.115 RESID 89 (D): 7.889 0.403 ----- -1.883 0.734 0.156 RESID 90 (T): 6.632 -0.143 ----- -0.214 -0.280 0.250 RESID 91 (T): -0.151 -0.100 ----- 0.657 0.341 0.412 RESID 92 (S): -2.802 0.051 ----- -0.018 0.951 0.033 RESID 93 (I): -1.055 0.046 ----- -0.055 0.947 0.112 RESID 94 (G): 1.202 ----- ----- -0.231 ----- 0.105 RESID 95 (L): 1.298 0.117 ----- 0.397 -0.515 0.001 RESID 96 (T): 2.450 -0.092 ----- -0.662 -0.459 -0.009 RESID 97 (S): 0.676 -0.044 ----- 0.714 -0.208 0.250 RESID 98 (N): 2.529 -0.228 ----- 1.347 0.180 0.277 RESID 99 (S): 0.415 -0.106 ----- 0.818 -0.362 0.141 RESID 100 (V): 2.160 -0.364 ----- 1.433 0.364 0.233 RESID 101 (S): -3.055 -0.250 ----- 0.789 0.473 0.441 RESID 102 (K): -2.068 -0.084 ----- 0.586 0.638 0.177 RESID 103 (A): -1.844 0.250 ----- -0.285 2.350 -0.265 RESID 104 (V): -2.533 -0.124 ----- 0.388 -0.784 0.366 RESID 105 (A): 1.460 -0.331 ----- 0.941 0.122 0.623 RESID 106 (Q): -4.954 -0.085 ----- -0.042 6.253 -0.048 RESID 107 (A): -3.248 -0.056 ----- 0.118 3.345 0.307 RESID 108 (L): -5.091 0.207 ----- -1.564 0.283 0.362 DATA CS_STAT_INFO N RMS: 3.086 ppm Count: 104 Average Difference: -0.605 +/- 3.040 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 115 Average Difference: 0.063 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 107 Average Difference: -0.477 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.693 ppm Count: 98 Average Difference: -0.571 +/- 1.602 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 104 Average Difference: -0.200 +/- 0.471 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 116.232 0.880 RESID 2 (S): HA 4.500 4.500 4.058 0.442 RESID 2 (S): CA 58.547 58.547 57.928 0.619 RESID 2 (S): CB 63.820 63.820 64.226 -0.406 RESID 2 (S): H 8.748 8.748 8.027 0.721 RESID 3 (F): N 123.783 123.783 122.114 1.669 RESID 3 (F): HA 4.221 4.221 4.509 -0.288 RESID 3 (F): CA 61.091 61.091 58.458 2.633 RESID 3 (F): CB 38.867 38.867 38.560 0.307 RESID 3 (F): H 8.398 8.398 8.528 -0.130 RESID 4 (G): N 106.435 106.435 108.201 -1.766 RESID 4 (G): CA 47.219 47.219 46.658 0.561 RESID 4 (G): H 8.699 8.699 8.088 0.611 RESID 5 (L): N 121.041 121.041 119.635 1.406 RESID 5 (L): HA 4.131 4.131 4.216 -0.085 RESID 5 (L): CA 57.606 57.606 57.026 0.580 RESID 5 (L): CB 41.791 41.791 41.498 0.293 RESID 5 (L): H 7.590 7.590 7.422 0.168 RESID 6 (V): N 118.980 118.980 114.582 4.398 RESID 6 (V): HA 3.701 3.701 3.778 -0.077 RESID 6 (V): CA 65.768 65.768 65.441 0.327 RESID 6 (V): CB 32.323 32.323 31.731 0.592 RESID 6 (V): H 7.630 7.630 7.548 0.082 RESID 7 (L): N 120.127 120.127 117.311 2.816 RESID 7 (L): HA 4.260 4.260 4.184 0.076 RESID 7 (L): CA 57.071 57.071 56.348 0.723 RESID 7 (L): CB 41.791 41.791 41.498 0.293 RESID 7 (L): H 8.171 8.171 7.499 0.672 RESID 8 (N): N 114.592 114.592 115.329 -0.737 RESID 8 (N): HA 4.824 4.824 4.705 0.119 RESID 8 (N): CA 52.723 52.723 53.212 -0.489 RESID 8 (N): CB 39.341 39.341 39.125 0.216 RESID 8 (N): H 7.602 7.602 7.359 0.243 RESID 9 (S): N 116.029 116.029 116.845 -0.816 RESID 9 (S): HA 4.690 4.690 4.551 0.139 RESID 9 (S): CA 56.675 56.675 57.420 -0.745 RESID 9 (S): CB 64.210 64.210 63.560 0.650 RESID 9 (S): H 7.186 7.186 7.844 -0.658 RESID 10 (P): HA 4.439 4.439 4.450 -0.011 RESID 10 (P): CA 64.707 64.707 64.555 0.152 RESID 10 (P): CB 32.044 32.044 32.070 -0.026 RESID 11 (N): N 114.702 114.702 113.382 1.320 RESID 11 (N): HA 5.059 5.059 4.831 0.228 RESID 11 (N): CA 52.766 52.766 51.695 1.071 RESID 11 (N): CB 40.287 40.287 38.010 2.277 RESID 11 (N): H 8.150 8.150 7.921 0.229 RESID 12 (G): N 122.938 122.938 109.288 13.650 RESID 12 (G): CA 44.121 44.121 45.465 -1.345 RESID 12 (G): H 7.324 7.324 7.644 -0.320 RESID 13 (L): N 124.662 124.662 119.981 4.681 RESID 13 (L): HA 3.729 3.729 4.579 -0.850 RESID 13 (L): CA 58.020 58.020 55.184 2.836 RESID 13 (L): CB 43.685 43.685 42.258 1.427 RESID 13 (L): H 9.253 9.253 8.379 0.874 RESID 14 (R): N 113.071 113.071 119.188 -6.117 RESID 14 (R): HA 4.288 4.288 4.210 0.078 RESID 14 (R): CA 56.390 56.390 57.156 -0.766 RESID 14 (R): CB 30.039 30.039 30.392 -0.353 RESID 14 (R): H 8.168 8.168 8.210 -0.042 RESID 15 (S): N 118.055 118.055 113.602 4.453 RESID 15 (S): HA 4.690 4.690 4.663 0.027 RESID 15 (S): CA 57.520 57.520 57.389 0.131 RESID 15 (S): CB 65.463 65.463 64.231 1.232 RESID 15 (S): H 8.264 8.264 7.711 0.553 RESID 16 (P): HA 4.377 4.377 4.323 0.054 RESID 16 (P): CA 65.354 65.354 65.002 0.352 RESID 16 (P): CB 31.766 31.766 31.939 -0.173 RESID 17 (Q): N 117.374 117.374 117.734 -0.360 RESID 17 (Q): HA 4.115 4.115 4.093 0.022 RESID 17 (Q): CA 59.271 59.271 58.600 0.671 RESID 17 (Q): CB 27.894 27.894 27.236 0.658 RESID 17 (Q): H 8.661 8.661 8.774 -0.113 RESID 18 (A): N 122.904 122.904 122.771 0.133 RESID 18 (A): HA 3.869 3.869 4.344 -0.475 RESID 18 (A): CA 55.389 55.389 54.485 0.904 RESID 18 (A): CB 19.317 19.317 18.425 0.892 RESID 18 (A): H 7.785 7.785 7.531 0.254 RESID 19 (K): N 116.947 116.947 119.191 -2.244 RESID 19 (K): HA 3.752 3.752 4.018 -0.266 RESID 19 (K): CA 60.730 60.730 59.299 1.431 RESID 19 (K): CB 31.599 31.599 32.280 -0.681 RESID 19 (K): H 7.410 7.410 7.609 -0.199 RESID 20 (A): N 119.887 119.887 121.988 -2.101 RESID 20 (A): HA 4.171 4.171 4.030 0.141 RESID 20 (A): CA 55.009 55.009 55.066 -0.056 RESID 20 (A): CB 18.287 18.287 18.465 -0.178 RESID 20 (A): H 7.362 7.362 7.613 -0.251 RESID 21 (R): N 118.182 118.182 118.744 -0.562 RESID 21 (R): HA 4.048 4.048 4.039 0.009 RESID 21 (R): CA 60.592 60.592 59.215 1.377 RESID 21 (R): CB 32.016 32.016 30.278 1.738 RESID 21 (R): H 7.502 7.502 7.570 -0.068 RESID 22 (I): N 122.484 122.484 119.993 2.491 RESID 22 (I): HA 3.545 3.545 3.718 -0.173 RESID 22 (I): CA 66.010 66.010 65.233 0.777 RESID 22 (I): CB 38.004 38.004 37.617 0.387 RESID 22 (I): H 9.258 9.258 8.022 1.236 RESID 23 (N): N 119.721 119.721 119.329 0.392 RESID 23 (N): HA 4.277 4.277 4.346 -0.069 RESID 23 (N): CA 57.158 57.158 56.760 0.398 RESID 23 (N): CB 38.951 38.951 38.416 0.535 RESID 23 (N): H 8.395 8.395 8.013 0.382 RESID 24 (N): N 117.554 117.554 118.254 -0.700 RESID 24 (N): HA 4.495 4.495 4.514 -0.019 RESID 24 (N): CA 56.459 56.459 55.628 0.831 RESID 24 (N): CB 37.954 37.954 38.130 -0.176 RESID 24 (N): H 8.002 8.002 7.706 0.296 RESID 25 (L): N 123.367 123.367 122.051 1.316 RESID 25 (L): HA 4.154 4.154 4.132 0.022 RESID 25 (L): CA 57.917 57.917 58.491 -0.574 RESID 25 (L): CB 42.933 42.933 41.959 0.974 RESID 25 (L): H 8.235 8.235 7.557 0.678 RESID 26 (A): N 123.137 123.137 120.059 3.078 RESID 26 (A): HA 3.869 3.869 4.089 -0.220 RESID 26 (A): CA 55.708 55.708 54.788 0.920 RESID 26 (A): CB 16.950 16.950 18.185 -1.235 RESID 26 (A): H 9.068 9.068 8.425 0.643 RESID 27 (S): N 113.809 113.809 113.068 0.741 RESID 27 (S): HA 4.182 4.182 4.504 -0.322 RESID 27 (S): CA 62.075 62.075 60.029 2.046 RESID 27 (S): CB 62.929 62.929 64.047 -1.118 RESID 27 (S): H 8.004 8.004 7.393 0.611 RESID 28 (A): N 124.782 124.782 125.810 -1.028 RESID 28 (A): HA 4.204 4.204 4.161 0.043 RESID 28 (A): CA 55.260 55.260 55.154 0.106 RESID 28 (A): CB 17.702 17.702 18.351 -0.649 RESID 28 (A): H 7.970 7.970 7.881 0.089 RESID 29 (L): N 117.907 117.907 117.699 0.208 RESID 29 (L): HA 3.824 3.824 3.867 -0.043 RESID 29 (L): CA 57.995 57.995 58.154 -0.159 RESID 29 (L): CB 42.526 42.526 41.420 1.106 RESID 29 (L): H 8.960 8.960 8.751 0.209 RESID 30 (S): N 112.859 112.859 111.774 1.085 RESID 30 (S): HA 4.076 4.076 4.098 -0.022 RESID 30 (S): CA 61.998 61.998 60.781 1.217 RESID 30 (S): CB 63.012 63.012 62.878 0.134 RESID 30 (S): H 7.951 7.951 7.940 0.011 RESID 31 (T): N 109.820 109.820 115.808 -5.988 RESID 31 (T): HA 4.472 4.472 4.252 0.221 RESID 31 (T): CA 62.731 62.731 64.374 -1.643 RESID 31 (T): CB 69.362 69.362 69.152 0.210 RESID 31 (T): H 7.164 7.164 7.453 -0.289 RESID 32 (A): N 122.926 122.926 123.044 -0.118 RESID 32 (A): HA 4.427 4.427 4.272 0.155 RESID 32 (A): CA 53.085 53.085 53.556 -0.471 RESID 32 (A): CB 20.626 20.626 19.787 0.839 RESID 32 (A): H 7.997 7.997 7.738 0.259 RESID 33 (V): N 116.339 116.339 117.962 -1.623 RESID 33 (V): HA 4.461 4.461 4.082 0.379 RESID 33 (V): CA 61.601 61.601 63.020 -1.419 RESID 33 (V): CB 32.629 32.629 31.982 0.647 RESID 33 (V): H 7.550 7.550 8.021 -0.471 RESID 34 (G): N 113.114 113.114 113.346 -0.232 RESID 34 (G): CA 45.269 45.269 45.715 -0.445 RESID 34 (G): H 7.886 7.886 8.515 -0.629 RESID 35 (R): N 120.709 120.709 120.477 0.232 RESID 35 (R): HA 4.383 4.383 4.329 0.054 RESID 35 (R): CA 57.900 57.900 56.940 0.960 RESID 35 (R): CB 29.872 29.872 29.804 0.068 RESID 35 (R): H 8.773 8.773 8.530 0.243 RESID 36 (N): N 114.578 114.578 116.695 -2.117 RESID 36 (N): HA 4.824 4.824 4.733 0.091 RESID 36 (N): CA 53.094 53.094 52.306 0.788 RESID 36 (N): CB 38.617 38.617 38.296 0.321 RESID 36 (N): H 8.628 8.628 7.982 0.646 RESID 37 (G): N 108.462 108.462 110.081 -1.619 RESID 37 (G): CA 44.717 44.717 45.801 -1.084 RESID 37 (G): H 7.880 7.880 7.956 -0.076 RESID 38 (V): N 121.761 121.761 120.437 1.324 RESID 38 (V): HA 4.377 4.377 4.214 0.163 RESID 38 (V): CA 61.066 61.066 61.470 -0.404 RESID 38 (V): CB 33.771 33.771 33.931 -0.160 RESID 38 (V): H 8.565 8.565 7.755 0.809 RESID 39 (D): N 127.585 127.585 128.336 -0.751 RESID 39 (D): HA 4.651 4.651 4.876 -0.225 RESID 39 (D): CA 53.845 53.845 52.918 0.927 RESID 39 (D): CB 41.429 41.429 40.451 0.978 RESID 39 (D): H 9.007 9.007 8.508 0.499 RESID 40 (V): N 129.021 129.021 126.459 2.562 RESID 40 (V): HA 3.495 3.495 3.777 -0.282 RESID 40 (V): CA 67.399 67.399 65.358 2.041 RESID 40 (V): CB 32.351 32.351 31.546 0.805 RESID 40 (V): H 8.632 8.632 8.567 0.065 RESID 41 (N): N 122.301 122.301 118.584 3.717 RESID 41 (N): HA 4.450 4.450 4.348 0.102 RESID 41 (N): CA 57.011 57.011 56.726 0.285 RESID 41 (N): CB 37.837 37.837 38.376 -0.539 RESID 41 (N): H 8.673 8.673 8.008 0.665 RESID 42 (A): N 124.313 124.313 122.560 1.753 RESID 42 (A): HA 4.198 4.198 4.261 -0.063 RESID 42 (A): CA 54.871 54.871 54.589 0.282 RESID 42 (A): CB 18.677 18.677 18.441 0.236 RESID 42 (A): H 8.420 8.420 7.480 0.940 RESID 43 (F): N 119.198 119.198 119.740 -0.542 RESID 43 (F): HA 4.483 4.483 4.208 0.275 RESID 43 (F): CA 58.167 58.167 59.087 -0.920 RESID 43 (F): CB 39.174 39.174 38.536 0.638 RESID 43 (F): H 8.611 8.611 8.813 -0.202 RESID 44 (T): N 116.700 116.700 114.228 2.472 RESID 44 (T): HA 4.349 4.349 3.736 0.613 RESID 44 (T): CA 68.443 68.443 65.715 2.728 RESID 44 (T): CB 68.248 68.248 68.346 -0.098 RESID 44 (T): H 8.881 8.881 8.730 0.151 RESID 45 (S): N 116.018 116.018 116.811 -0.793 RESID 45 (S): HA 4.117 4.117 4.183 -0.066 RESID 45 (S): CA 62.507 62.507 62.283 0.224 RESID 45 (S): CB 62.706 62.706 62.998 -0.292 RESID 45 (S): H 8.020 8.020 7.720 0.300 RESID 46 (G): N 108.460 108.460 108.886 -0.426 RESID 46 (G): CA 47.106 47.106 46.731 0.375 RESID 46 (G): H 7.871 7.871 7.689 0.182 RESID 47 (L): N 123.148 123.148 122.463 0.685 RESID 47 (L): HA 3.830 3.830 3.967 -0.137 RESID 47 (L): CA 58.340 58.340 57.382 0.958 RESID 47 (L): CB 42.432 42.432 41.391 1.041 RESID 47 (L): H 8.221 8.221 7.355 0.866 RESID 48 (R): N 118.694 118.694 118.977 -0.283 RESID 48 (R): HA 3.847 3.847 3.958 -0.111 RESID 48 (R): CA 60.238 60.238 59.805 0.433 RESID 48 (R): CB 30.345 30.345 29.751 0.594 RESID 48 (R): H 8.646 8.646 8.337 0.309 RESID 49 (A): N 122.114 122.114 120.715 1.399 RESID 49 (A): HA 4.159 4.159 4.244 -0.085 RESID 49 (A): CA 55.208 55.208 54.938 0.270 RESID 49 (A): CB 18.092 18.092 18.123 -0.031 RESID 49 (A): H 8.078 8.078 7.550 0.528 RESID 50 (T): N 115.708 115.708 117.022 -1.314 RESID 50 (T): HA 3.696 3.696 4.039 -0.343 RESID 50 (T): CA 67.692 67.692 66.930 0.763 RESID 50 (T): CB 68.599 68.599 68.993 -0.394 RESID 50 (T): H 7.577 7.577 7.556 0.021 RESID 51 (L): N 121.108 121.108 122.975 -1.867 RESID 51 (L): HA 3.791 3.791 4.124 -0.333 RESID 51 (L): CA 58.253 58.253 57.621 0.632 RESID 51 (L): CB 41.986 41.986 40.836 1.150 RESID 51 (L): H 8.014 8.014 8.757 -0.743 RESID 52 (S): N 115.122 115.122 114.218 0.904 RESID 52 (S): HA 4.154 4.154 4.064 0.090 RESID 52 (S): CA 61.765 61.765 61.529 0.236 RESID 52 (S): CB 62.901 62.901 62.781 0.120 RESID 52 (S): H 8.442 8.442 8.021 0.421 RESID 53 (N): N 119.438 119.438 119.905 -0.467 RESID 53 (N): HA 4.640 4.640 4.501 0.139 RESID 53 (N): CA 55.993 55.993 56.095 -0.102 RESID 53 (N): CB 39.508 39.508 38.796 0.712 RESID 53 (N): H 7.705 7.705 7.755 -0.050 RESID 54 (L): N 120.042 120.042 121.178 -1.136 RESID 54 (L): HA 4.193 4.193 4.111 0.082 RESID 54 (L): CA 57.115 57.115 57.487 -0.372 RESID 54 (L): CB 42.989 42.989 41.866 1.123 RESID 54 (L): H 7.811 7.811 8.632 -0.821 RESID 55 (G): N 109.450 109.450 105.493 3.957 RESID 55 (G): CA 47.676 47.676 46.472 1.204 RESID 55 (G): H 8.074 8.074 8.383 -0.309 RESID 56 (D): N 121.016 121.016 118.244 2.772 RESID 56 (D): HA 4.757 4.757 4.832 -0.075 RESID 56 (D): CA 54.811 54.811 53.279 1.532 RESID 56 (D): CB 40.538 40.538 41.111 -0.573 RESID 56 (D): H 8.144 8.144 7.546 0.598 RESID 57 (S): N 113.978 113.978 114.377 -0.399 RESID 57 (S): HA 4.305 4.305 4.520 -0.215 RESID 57 (S): CA 60.031 60.031 59.342 0.689 RESID 57 (S): CB 65.212 65.212 64.461 0.751 RESID 57 (S): H 7.742 7.742 7.849 -0.107 RESID 58 (G): N 110.315 110.315 107.884 2.431 RESID 58 (G): CA 45.690 45.690 44.963 0.727 RESID 58 (G): H 8.306 8.306 7.804 0.502 RESID 59 (M): N 120.024 120.024 116.562 3.462 RESID 59 (M): HA 4.416 4.416 4.841 -0.425 RESID 59 (M): CA 56.597 56.597 54.724 1.873 RESID 59 (M): CB 34.328 34.328 34.275 0.053 RESID 59 (M): H 7.686 7.686 7.324 0.362 RESID 60 (S): N 122.795 122.795 114.224 8.571 RESID 60 (S): HA 4.601 4.601 4.783 -0.182 RESID 60 (S): CA 57.598 57.598 54.801 2.797 RESID 60 (S): CB 62.511 62.511 65.144 -2.633 RESID 60 (S): H 9.088 9.088 8.342 0.746 RESID 61 (P): HA 4.215 4.215 4.539 -0.324 RESID 61 (P): CA 66.622 66.622 64.261 2.361 RESID 61 (P): CB 31.961 31.961 31.949 0.012 RESID 62 (N): N 113.170 113.170 116.846 -3.676 RESID 62 (N): HA 4.377 4.377 4.791 -0.414 RESID 62 (N): CA 56.416 56.416 55.375 1.041 RESID 62 (N): CB 38.004 38.004 39.685 -1.681 RESID 62 (N): H 8.389 8.389 8.479 -0.090 RESID 63 (E): N 120.222 120.222 120.754 -0.532 RESID 63 (E): HA 3.752 3.752 4.149 -0.397 RESID 63 (E): CA 59.668 59.668 58.632 1.036 RESID 63 (E): CB 37.837 37.837 29.127 8.710 RESID 63 (E): H 7.428 7.428 7.577 -0.149 RESID 64 (A): N 120.568 120.568 122.130 -1.562 RESID 64 (A): HA 4.076 4.076 4.063 0.013 RESID 64 (A): CA 54.820 54.820 55.408 -0.588 RESID 64 (A): CB 18.342 18.342 18.545 -0.203 RESID 64 (A): H 8.640 8.640 7.797 0.843 RESID 65 (K): N 115.104 115.104 116.726 -1.622 RESID 65 (K): HA 3.623 3.623 4.004 -0.381 RESID 65 (K): CA 60.876 60.876 59.174 1.702 RESID 65 (K): CB 32.852 32.852 32.175 0.677 RESID 65 (K): H 7.472 7.472 8.278 -0.806 RESID 66 (V): N 116.911 116.911 119.118 -2.207 RESID 66 (V): HA 3.551 3.551 3.998 -0.447 RESID 66 (V): CA 67.304 67.304 64.341 2.962 RESID 66 (V): CB 31.543 31.543 32.106 -0.563 RESID 66 (V): H 7.045 7.045 7.255 -0.210 RESID 67 (E): N 120.755 120.755 119.985 0.770 RESID 67 (E): HA 4.042 4.042 4.098 -0.056 RESID 67 (E): CA 58.409 58.409 59.955 -1.546 RESID 67 (E): CB 32.935 32.935 29.713 3.222 RESID 67 (E): H 8.439 8.439 8.588 -0.149 RESID 68 (V): N 119.280 119.280 117.268 2.012 RESID 68 (V): HA 3.355 3.355 3.751 -0.396 RESID 68 (V): CA 67.433 67.433 66.177 1.256 RESID 68 (V): CB 30.652 30.652 30.514 0.139 RESID 68 (V): H 8.473 8.473 7.983 0.490 RESID 69 (L): N 117.578 117.578 119.359 -1.781 RESID 69 (L): HA 3.958 3.958 3.999 -0.041 RESID 69 (L): CA 58.357 58.357 57.777 0.580 RESID 69 (L): CB 42.098 42.098 41.298 0.800 RESID 69 (L): H 7.292 7.292 7.278 0.014 RESID 70 (L): N 118.482 118.482 118.878 -0.396 RESID 70 (L): HA 3.981 3.981 3.944 0.037 RESID 70 (L): CA 58.374 58.374 57.870 0.504 RESID 70 (L): CB 42.181 42.181 41.888 0.293 RESID 70 (L): H 8.237 8.237 7.513 0.724 RESID 71 (E): N 123.582 123.582 119.772 3.810 RESID 71 (E): HA 3.724 3.724 3.958 -0.234 RESID 71 (E): CA 61.083 61.083 59.718 1.365 RESID 71 (E): CB 37.308 37.308 29.663 7.646 RESID 71 (E): H 8.915 8.915 7.879 1.036 RESID 72 (A): N 123.321 123.321 121.629 1.692 RESID 72 (A): HA 4.064 4.064 4.180 -0.116 RESID 72 (A): CA 55.700 55.700 55.097 0.603 RESID 72 (A): CB 17.841 17.841 18.780 -0.939 RESID 72 (A): H 8.994 8.994 8.286 0.708 RESID 73 (L): N 118.574 118.574 119.172 -0.598 RESID 73 (L): HA 3.958 3.958 4.054 -0.096 RESID 73 (L): CA 58.236 58.236 57.606 0.630 RESID 73 (L): CB 42.348 42.348 41.980 0.367 RESID 73 (L): H 8.544 8.544 7.570 0.974 RESID 74 (T): N 115.785 115.785 115.641 0.144 RESID 74 (T): HA 3.578 3.578 3.918 -0.340 RESID 74 (T): CA 68.727 68.727 66.752 1.975 RESID 74 (T): CB 67.691 67.691 67.980 -0.289 RESID 74 (T): H 8.137 8.137 8.246 -0.109 RESID 75 (A): N 123.543 123.543 123.268 0.275 RESID 75 (A): HA 3.696 3.696 4.354 -0.658 RESID 75 (A): CA 55.562 55.562 54.933 0.629 RESID 75 (A): CB 19.373 19.373 18.365 1.008 RESID 75 (A): H 8.585 8.585 7.591 0.994 RESID 76 (A): N 118.729 118.729 120.798 -2.069 RESID 76 (A): HA 3.774 3.774 4.008 -0.234 RESID 76 (A): CA 55.441 55.441 54.391 1.050 RESID 76 (A): CB 18.148 18.148 18.555 -0.407 RESID 76 (A): H 8.199 8.199 7.246 0.953 RESID 77 (L): N 117.321 117.321 119.434 -2.113 RESID 77 (L): HA 3.875 3.875 3.806 0.069 RESID 77 (L): CA 58.202 58.202 57.904 0.298 RESID 77 (L): CB 40.622 40.622 41.696 -1.074 RESID 77 (L): H 8.265 8.265 8.776 -0.511 RESID 78 (Q): N 121.687 121.687 117.905 3.782 RESID 78 (Q): HA 3.813 3.813 4.001 -0.188 RESID 78 (Q): CA 58.633 58.633 58.437 0.196 RESID 78 (Q): CB 32.439 32.439 28.285 4.154 RESID 78 (Q): H 8.776 8.776 8.040 0.736 RESID 79 (L): N 120.042 120.042 120.656 -0.614 RESID 79 (L): HA 4.008 4.008 4.138 -0.130 RESID 79 (L): CA 57.736 57.736 57.481 0.255 RESID 79 (L): CB 42.543 42.543 42.207 0.336 RESID 79 (L): H 7.990 7.990 7.316 0.674 RESID 80 (L): N 122.157 122.157 120.325 1.832 RESID 80 (L): HA 3.824 3.824 4.004 -0.180 RESID 80 (L): CA 58.089 58.089 57.057 1.032 RESID 80 (L): CB 42.404 42.404 39.939 2.465 RESID 80 (L): H 8.454 8.454 8.440 0.014 RESID 81 (S): N 114.179 114.179 114.911 -0.732 RESID 81 (S): HA 3.897 3.897 4.245 -0.348 RESID 81 (S): CA 61.756 61.756 60.839 0.917 RESID 81 (S): CB 63.486 63.486 62.977 0.509 RESID 81 (S): H 8.006 8.006 7.879 0.127 RESID 82 (S): N 113.392 113.392 114.512 -1.120 RESID 82 (S): HA 4.718 4.718 4.659 0.059 RESID 82 (S): CA 57.718 57.718 57.634 0.084 RESID 82 (S): CB 64.377 64.377 64.271 0.106 RESID 82 (S): H 7.160 7.160 8.167 -1.007 RESID 83 (S): N 117.607 117.607 119.540 -1.933 RESID 83 (S): HA 4.885 4.885 4.660 0.225 RESID 83 (S): CA 59.263 59.263 58.459 0.804 RESID 83 (S): CB 65.352 65.352 64.417 0.935 RESID 83 (S): H 7.369 7.369 7.828 -0.459 RESID 84 (T): N 117.656 117.656 115.743 1.913 RESID 84 (T): HA 4.545 4.545 4.450 0.095 RESID 84 (T): CA 62.006 62.006 62.435 -0.429 RESID 84 (T): CB 69.724 69.724 69.277 0.447 RESID 84 (T): H 8.488 8.488 8.079 0.409 RESID 85 (L): N 130.429 130.429 119.314 11.115 RESID 85 (L): HA 4.288 4.288 4.056 0.232 RESID 85 (L): CA 56.295 56.295 55.203 1.092 RESID 85 (L): CB 42.390 42.390 40.336 2.054 RESID 85 (L): H 8.878 8.878 7.761 1.117 RESID 86 (G): N 112.150 112.150 107.681 4.469 RESID 86 (G): CA 43.802 43.802 45.493 -1.691 RESID 86 (G): H 7.901 7.901 8.890 -0.989 RESID 87 (A): N 122.559 122.559 122.989 -0.430 RESID 87 (A): HA 4.284 4.284 4.395 -0.111 RESID 87 (A): CA 51.955 51.955 51.940 0.015 RESID 87 (A): CB 19.345 19.345 20.512 -1.167 RESID 87 (A): H 8.113 8.113 7.651 0.462 RESID 88 (V): N 122.375 122.375 122.712 -0.337 RESID 88 (V): HA 3.807 3.807 4.373 -0.566 RESID 88 (V): CA 62.964 62.964 61.662 1.302 RESID 88 (V): CB 32.629 32.629 33.082 -0.453 RESID 88 (V): H 8.447 8.447 8.401 0.046 RESID 89 (D): N 127.408 127.408 130.847 -3.439 RESID 89 (D): HA 4.858 4.858 4.680 0.178 RESID 89 (D): CA 52.602 52.602 54.563 -1.961 RESID 89 (D): CB 40.817 40.817 40.044 0.773 RESID 89 (D): H 8.570 8.570 8.994 -0.424 RESID 90 (T): N 116.481 116.481 113.733 2.748 RESID 90 (T): HA 3.953 3.953 4.183 -0.230 RESID 90 (T): CA 63.879 63.879 64.456 -0.577 RESID 90 (T): CB 68.833 68.833 68.986 -0.153 RESID 90 (T): H 8.539 8.539 8.386 0.153 RESID 91 (T): N 114.681 114.681 115.568 -0.887 RESID 91 (T): HA 4.182 4.182 4.333 -0.151 RESID 91 (T): CA 64.750 64.750 64.351 0.399 RESID 91 (T): CB 69.055 69.055 68.701 0.354 RESID 91 (T): H 8.335 8.335 8.281 0.054 RESID 92 (S): N 114.236 114.236 117.030 -2.794 RESID 92 (S): HA 4.668 4.668 4.632 0.036 RESID 92 (S): CA 58.460 58.460 59.129 -0.669 RESID 92 (S): CB 64.433 64.433 63.513 0.920 RESID 92 (S): H 7.642 7.642 7.655 -0.013 RESID 93 (I): N 122.128 122.128 122.707 -0.579 RESID 93 (I): HA 3.813 3.813 3.803 0.010 RESID 93 (I): CA 65.130 65.130 65.355 -0.225 RESID 93 (I): CB 38.199 38.199 37.261 0.938 RESID 93 (I): H 7.276 7.276 7.124 0.152 RESID 94 (G): N 108.426 108.426 107.077 1.349 RESID 94 (G): CA 46.999 46.999 47.186 -0.187 RESID 94 (G): H 8.756 8.756 8.681 0.075 RESID 95 (L): N 123.674 123.674 122.609 1.065 RESID 95 (L): HA 4.282 4.282 4.149 0.133 RESID 95 (L): CA 58.029 58.029 57.758 0.271 RESID 95 (L): CB 41.262 41.262 41.591 -0.329 RESID 95 (L): H 7.568 7.568 7.708 -0.140 RESID 96 (T): N 119.717 119.717 116.459 3.258 RESID 96 (T): HA 3.837 3.837 3.922 -0.085 RESID 96 (T): CA 66.683 66.683 67.469 -0.786 RESID 96 (T): CB 67.969 67.969 68.579 -0.610 RESID 96 (T): H 8.430 8.430 8.172 0.258 RESID 97 (S): N 117.285 117.285 116.897 0.388 RESID 97 (S): HA 4.094 4.094 4.096 -0.002 RESID 97 (S): CA 62.507 62.507 61.683 0.824 RESID 97 (S): CB 62.845 62.845 62.931 -0.086 RESID 97 (S): H 9.000 9.000 8.785 0.215 RESID 98 (N): N 121.846 121.846 119.775 2.071 RESID 98 (N): HA 4.388 4.388 4.624 -0.236 RESID 98 (N): CA 56.882 56.882 55.454 1.428 RESID 98 (N): CB 38.834 38.834 38.652 0.182 RESID 98 (N): H 7.939 7.939 7.757 0.182 RESID 99 (S): N 117.585 117.585 117.212 0.373 RESID 99 (S): HA 4.204 4.204 4.263 -0.059 RESID 99 (S): CA 62.886 62.886 62.752 0.134 RESID 99 (S): CB 62.984 62.984 63.436 -0.452 RESID 99 (S): H 8.370 8.370 8.072 0.298 RESID 100 (V): N 121.524 121.524 118.974 2.550 RESID 100 (V): HA 3.551 3.551 3.848 -0.297 RESID 100 (V): CA 67.951 67.951 67.010 0.940 RESID 100 (V): CB 31.654 31.654 31.507 0.147 RESID 100 (V): H 8.565 8.565 8.422 0.143 RESID 101 (S): N 113.005 113.005 115.948 -2.943 RESID 101 (S): HA 3.875 3.875 4.118 -0.243 RESID 101 (S): CA 62.326 62.326 61.512 0.814 RESID 101 (S): CB 63.263 63.263 62.766 0.498 RESID 101 (S): H 8.272 8.272 7.821 0.451 RESID 102 (K): N 119.357 119.357 121.452 -2.095 RESID 102 (K): HA 4.020 4.020 4.102 -0.082 RESID 102 (K): CA 59.599 59.599 59.000 0.599 RESID 102 (K): CB 33.143 33.143 32.484 0.659 RESID 102 (K): H 7.953 7.953 7.711 0.242 RESID 103 (A): N 120.882 120.882 122.793 -1.911 RESID 103 (A): HA 4.243 4.243 3.989 0.254 RESID 103 (A): CA 54.587 54.587 54.888 -0.301 RESID 103 (A): CB 20.626 20.626 18.283 2.343 RESID 103 (A): H 8.049 8.049 8.305 -0.256 RESID 104 (V): N 116.191 116.191 118.687 -2.496 RESID 104 (V): HA 3.249 3.249 3.374 -0.125 RESID 104 (V): CA 67.114 67.114 66.741 0.373 RESID 104 (V): CB 31.014 31.014 31.801 -0.787 RESID 104 (V): H 8.572 8.572 8.200 0.372 RESID 105 (A): N 121.884 121.884 119.871 2.013 RESID 105 (A): HA 3.891 3.891 4.198 -0.307 RESID 105 (A): CA 55.303 55.303 54.063 1.240 RESID 105 (A): CB 18.482 18.482 18.422 0.061 RESID 105 (A): H 8.347 8.347 7.656 0.691 RESID 106 (Q): N 113.657 113.657 118.087 -4.430 RESID 106 (Q): HA 4.031 4.031 4.139 -0.108 RESID 106 (Q): CA 58.348 58.348 58.203 0.145 RESID 106 (Q): CB 35.247 35.247 29.201 6.046 RESID 106 (Q): H 7.838 7.838 7.736 0.102 RESID 107 (A): N 117.818 117.818 121.071 -3.253 RESID 107 (A): HA 4.254 4.254 4.303 -0.049 RESID 107 (A): CA 54.155 54.155 53.987 0.168 RESID 107 (A): CB 22.158 22.158 18.829 3.329 RESID 107 (A): H 8.145 8.145 7.801 0.344 RESID 108 (L): N 113.428 113.428 118.521 -5.093 RESID 108 (L): HA 4.422 4.422 4.218 0.204 RESID 108 (L): CA 54.405 54.405 55.942 -1.537 RESID 108 (L): CB 42.655 42.655 42.400 0.255 RESID 108 (L): H 8.341 8.341 7.975 0.366 N HA C CA CB H RESID 3 (F): 1.669 -0.288 ----- 2.633 0.307 -0.130 RESID 4 (G): -1.766 ----- ----- 0.561 ----- 0.611 RESID 5 (L): 1.406 -0.085 ----- 0.580 0.293 0.168 RESID 6 (V): 4.398 -0.077 ----- 0.327 0.592 0.082 RESID 7 (L): 2.816 0.076 ----- 0.723 0.293 0.672 RESID 8 (N): -0.737 0.119 ----- -0.489 0.216 0.243 RESID 9 (S): -0.816 0.139 ----- -0.745 0.650 -0.658 RESID 10 (P): ----- -0.011 ----- 0.152 -0.026 ----- RESID 11 (N): 1.320 0.228 ----- 1.071 2.277 0.229 RESID 12 (G): 13.650 ----- ----- -1.345 ----- -0.320 RESID 13 (L): 4.681 -0.850 ----- 2.836 1.427 0.874 RESID 14 (R): -6.117 0.078 ----- -0.766 -0.353 -0.042 RESID 15 (S): 4.453 0.027 ----- 0.131 1.232 0.553 RESID 16 (P): ----- 0.054 ----- 0.352 -0.173 ----- RESID 17 (Q): -0.360 0.022 ----- 0.671 0.658 -0.113 RESID 18 (A): 0.133 -0.475 ----- 0.904 0.892 0.254 RESID 19 (K): -2.244 -0.266 ----- 1.431 -0.681 -0.199 RESID 20 (A): -2.101 0.141 ----- -0.056 -0.178 -0.251 RESID 21 (R): -0.562 0.009 ----- 1.377 1.738 -0.068 RESID 22 (I): 2.491 -0.173 ----- 0.777 0.387 1.236 RESID 23 (N): 0.392 -0.069 ----- 0.398 0.535 0.382 RESID 24 (N): -0.700 -0.019 ----- 0.831 -0.176 0.296 RESID 25 (L): 1.316 0.022 ----- -0.574 0.974 0.678 RESID 26 (A): 3.078 -0.220 ----- 0.920 -1.235 0.643 RESID 27 (S): 0.741 -0.322 ----- 2.046 -1.118 0.611 RESID 28 (A): -1.028 0.043 ----- 0.106 -0.649 0.089 RESID 29 (L): 0.208 -0.043 ----- -0.159 1.106 0.209 RESID 30 (S): 1.085 -0.022 ----- 1.217 0.134 0.011 RESID 31 (T): -5.988 0.221 ----- -1.643 0.210 -0.289 RESID 32 (A): -0.118 0.155 ----- -0.471 0.839 0.259 RESID 33 (V): -1.623 0.379 ----- -1.419 0.647 -0.471 RESID 34 (G): -0.232 ----- ----- -0.445 ----- -0.629 RESID 35 (R): 0.232 0.054 ----- 0.960 0.068 0.243 RESID 36 (N): -2.117 0.091 ----- 0.788 0.321 0.646 RESID 37 (G): -1.619 ----- ----- -1.084 ----- -0.076 RESID 38 (V): 1.324 0.163 ----- -0.404 -0.160 0.809 RESID 39 (D): -0.751 -0.225 ----- 0.927 0.978 0.499 RESID 40 (V): 2.562 -0.282 ----- 2.041 0.805 0.065 RESID 41 (N): 3.717 0.102 ----- 0.285 -0.539 0.665 RESID 42 (A): 1.753 -0.063 ----- 0.282 0.236 0.940 RESID 43 (F): -0.542 0.275 ----- -0.920 0.638 -0.202 RESID 44 (T): 2.472 0.613 ----- 2.728 -0.098 0.151 RESID 45 (S): -0.793 -0.066 ----- 0.224 -0.292 0.300 RESID 46 (G): -0.426 ----- ----- 0.375 ----- 0.182 RESID 47 (L): 0.685 -0.137 ----- 0.958 1.041 0.866 RESID 48 (R): -0.283 -0.111 ----- 0.433 0.594 0.309 RESID 49 (A): 1.399 -0.085 ----- 0.270 -0.031 0.528 RESID 50 (T): -1.314 -0.343 ----- 0.763 -0.394 0.021 RESID 51 (L): -1.867 -0.333 ----- 0.632 1.150 -0.743 RESID 52 (S): 0.904 0.090 ----- 0.236 0.120 0.421 RESID 53 (N): -0.467 0.139 ----- -0.102 0.712 -0.050 RESID 54 (L): -1.136 0.082 ----- -0.372 1.123 -0.821 RESID 55 (G): 3.957 ----- ----- 1.204 ----- -0.309 RESID 56 (D): 2.772 -0.075 ----- 1.532 -0.573 0.598 RESID 57 (S): -0.399 -0.215 ----- 0.689 0.751 -0.107 RESID 58 (G): 2.431 ----- ----- 0.727 ----- 0.502 RESID 59 (M): 3.462 -0.425 ----- 1.873 0.053 0.362 RESID 60 (S): 8.571 -0.182 ----- 2.797 -2.633 0.746 RESID 61 (P): ----- -0.324 ----- 2.361 0.012 ----- RESID 62 (N): -3.676 -0.414 ----- 1.041 -1.681 -0.090 RESID 63 (E): -0.532 -0.397 ----- 1.036 8.710 -0.149 RESID 64 (A): -1.562 0.013 ----- -0.588 -0.203 0.843 RESID 65 (K): -1.622 -0.381 ----- 1.702 0.677 -0.806 RESID 66 (V): -2.207 -0.447 ----- 2.962 -0.563 -0.210 RESID 67 (E): 0.770 -0.056 ----- -1.546 3.222 -0.149 RESID 68 (V): 2.012 -0.396 ----- 1.256 0.139 0.490 RESID 69 (L): -1.781 -0.041 ----- 0.580 0.800 0.014 RESID 70 (L): -0.396 0.037 ----- 0.504 0.293 0.724 RESID 71 (E): 3.810 -0.234 ----- 1.365 7.646 1.036 RESID 72 (A): 1.692 -0.116 ----- 0.603 -0.939 0.708 RESID 73 (L): -0.598 -0.096 ----- 0.630 0.367 0.974 RESID 74 (T): 0.144 -0.340 ----- 1.975 -0.289 -0.109 RESID 75 (A): 0.275 -0.658 ----- 0.629 1.008 0.994 RESID 76 (A): -2.069 -0.234 ----- 1.050 -0.407 0.953 RESID 77 (L): -2.113 0.069 ----- 0.298 -1.074 -0.511 RESID 78 (Q): 3.782 -0.188 ----- 0.196 4.154 0.736 RESID 79 (L): -0.614 -0.130 ----- 0.255 0.336 0.674 RESID 80 (L): 1.832 -0.180 ----- 1.032 2.465 0.014 RESID 81 (S): -0.732 -0.348 ----- 0.917 0.509 0.127 RESID 82 (S): -1.120 0.059 ----- 0.084 0.106 -1.007 RESID 83 (S): -1.933 0.225 ----- 0.804 0.935 -0.459 RESID 84 (T): 1.913 0.095 ----- -0.429 0.447 0.409 RESID 85 (L): 11.115 0.232 ----- 1.092 2.054 1.117 RESID 86 (G): 4.469 ----- ----- -1.691 ----- -0.989 RESID 87 (A): -0.430 -0.111 ----- 0.015 -1.167 0.462 RESID 88 (V): -0.337 -0.566 ----- 1.302 -0.453 0.046 RESID 89 (D): -3.439 0.178 ----- -1.961 0.773 -0.424 RESID 90 (T): 2.748 -0.230 ----- -0.577 -0.153 0.153 RESID 91 (T): -0.887 -0.151 ----- 0.399 0.354 0.054 RESID 92 (S): -2.794 0.036 ----- -0.669 0.920 -0.013 RESID 93 (I): -0.579 0.010 ----- -0.225 0.938 0.152 RESID 94 (G): 1.349 ----- ----- -0.187 ----- 0.075 RESID 95 (L): 1.065 0.133 ----- 0.271 -0.329 -0.140 RESID 96 (T): 3.258 -0.085 ----- -0.786 -0.610 0.258 RESID 97 (S): 0.388 -0.002 ----- 0.824 -0.086 0.215 RESID 98 (N): 2.071 -0.236 ----- 1.428 0.182 0.182 RESID 99 (S): 0.373 -0.059 ----- 0.134 -0.452 0.298 RESID 100 (V): 2.550 -0.297 ----- 0.940 0.147 0.143 RESID 101 (S): -2.943 -0.243 ----- 0.814 0.498 0.451 RESID 102 (K): -2.095 -0.082 ----- 0.599 0.659 0.242 RESID 103 (A): -1.911 0.254 ----- -0.301 2.343 -0.256 RESID 104 (V): -2.496 -0.125 ----- 0.373 -0.787 0.372 RESID 105 (A): 2.013 -0.307 ----- 1.240 0.061 0.691 RESID 106 (Q): -4.430 -0.108 ----- 0.145 6.046 0.102 RESID 107 (A): -3.253 -0.049 ----- 0.168 3.329 0.344 RESID 108 (L): -5.093 0.204 ----- -1.537 0.255 0.366 DATA CS_STAT_INFO N RMS: 2.949 ppm Count: 104 Average Difference: -0.393 +/- 2.936 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 115 Average Difference: 0.068 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.103 ppm Count: 107 Average Difference: -0.476 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 1.684 ppm Count: 98 Average Difference: -0.566 +/- 1.594 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 104 Average Difference: -0.205 +/- 0.473 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 117.197 -0.085 RESID 2 (S): HA 4.500 4.500 4.134 0.366 RESID 2 (S): CA 58.547 58.547 58.069 0.478 RESID 2 (S): CB 63.820 63.820 64.170 -0.350 RESID 2 (S): H 8.748 8.748 8.308 0.440 RESID 3 (F): N 123.783 123.783 122.840 0.943 RESID 3 (F): HA 4.221 4.221 4.523 -0.302 RESID 3 (F): CA 61.091 61.091 58.473 2.618 RESID 3 (F): CB 38.867 38.867 38.777 0.090 RESID 3 (F): H 8.398 8.398 8.645 -0.247 RESID 4 (G): N 106.435 106.435 108.105 -1.670 RESID 4 (G): CA 47.219 47.219 46.279 0.940 RESID 4 (G): H 8.699 8.699 8.273 0.426 RESID 5 (L): N 121.041 121.041 120.952 0.089 RESID 5 (L): HA 4.131 4.131 4.261 -0.130 RESID 5 (L): CA 57.606 57.606 57.355 0.251 RESID 5 (L): CB 41.791 41.791 41.397 0.394 RESID 5 (L): H 7.590 7.590 7.743 -0.153 RESID 6 (V): N 118.980 118.980 114.928 4.052 RESID 6 (V): HA 3.701 3.701 3.785 -0.084 RESID 6 (V): CA 65.768 65.768 65.465 0.303 RESID 6 (V): CB 32.323 32.323 31.729 0.594 RESID 6 (V): H 7.630 7.630 7.558 0.072 RESID 7 (L): N 120.127 120.127 116.444 3.683 RESID 7 (L): HA 4.260 4.260 4.170 0.090 RESID 7 (L): CA 57.071 57.071 56.755 0.316 RESID 7 (L): CB 41.791 41.791 41.452 0.339 RESID 7 (L): H 8.171 8.171 7.514 0.657 RESID 8 (N): N 114.592 114.592 116.126 -1.534 RESID 8 (N): HA 4.824 4.824 4.704 0.120 RESID 8 (N): CA 52.723 52.723 53.470 -0.747 RESID 8 (N): CB 39.341 39.341 39.431 -0.090 RESID 8 (N): H 7.602 7.602 7.539 0.063 RESID 9 (S): N 116.029 116.029 116.801 -0.772 RESID 9 (S): HA 4.690 4.690 4.535 0.155 RESID 9 (S): CA 56.675 56.675 57.635 -0.960 RESID 9 (S): CB 64.210 64.210 63.705 0.505 RESID 9 (S): H 7.186 7.186 7.803 -0.617 RESID 10 (P): HA 4.439 4.439 4.458 -0.019 RESID 10 (P): CA 64.707 64.707 64.504 0.203 RESID 10 (P): CB 32.044 32.044 32.075 -0.031 RESID 11 (N): N 114.702 114.702 113.616 1.086 RESID 11 (N): HA 5.059 5.059 4.828 0.231 RESID 11 (N): CA 52.766 52.766 51.843 0.923 RESID 11 (N): CB 40.287 40.287 37.983 2.304 RESID 11 (N): H 8.150 8.150 7.886 0.264 RESID 12 (G): N 122.938 122.938 109.421 13.517 RESID 12 (G): CA 44.121 44.121 45.670 -1.549 RESID 12 (G): H 7.324 7.324 7.639 -0.315 RESID 13 (L): N 124.662 124.662 120.137 4.525 RESID 13 (L): HA 3.729 3.729 4.500 -0.771 RESID 13 (L): CA 58.020 58.020 55.166 2.854 RESID 13 (L): CB 43.685 43.685 42.324 1.361 RESID 13 (L): H 9.253 9.253 8.268 0.985 RESID 14 (R): N 113.071 113.071 118.957 -5.886 RESID 14 (R): HA 4.288 4.288 4.172 0.116 RESID 14 (R): CA 56.390 56.390 57.084 -0.694 RESID 14 (R): CB 30.039 30.039 30.341 -0.302 RESID 14 (R): H 8.168 8.168 8.118 0.050 RESID 15 (S): N 118.055 118.055 113.494 4.561 RESID 15 (S): HA 4.690 4.690 4.666 0.024 RESID 15 (S): CA 57.520 57.520 57.364 0.156 RESID 15 (S): CB 65.463 65.463 64.247 1.216 RESID 15 (S): H 8.264 8.264 7.720 0.544 RESID 16 (P): HA 4.377 4.377 4.321 0.056 RESID 16 (P): CA 65.354 65.354 65.004 0.350 RESID 16 (P): CB 31.766 31.766 31.938 -0.172 RESID 17 (Q): N 117.374 117.374 117.575 -0.201 RESID 17 (Q): HA 4.115 4.115 4.085 0.030 RESID 17 (Q): CA 59.271 59.271 58.746 0.525 RESID 17 (Q): CB 27.894 27.894 27.254 0.640 RESID 17 (Q): H 8.661 8.661 8.795 -0.134 RESID 18 (A): N 122.904 122.904 122.923 -0.019 RESID 18 (A): HA 3.869 3.869 4.082 -0.213 RESID 18 (A): CA 55.389 55.389 54.831 0.558 RESID 18 (A): CB 19.317 19.317 18.355 0.962 RESID 18 (A): H 7.785 7.785 7.544 0.241 RESID 19 (K): N 116.947 116.947 119.269 -2.322 RESID 19 (K): HA 3.752 3.752 4.032 -0.280 RESID 19 (K): CA 60.730 60.730 59.280 1.450 RESID 19 (K): CB 31.599 31.599 32.302 -0.703 RESID 19 (K): H 7.410 7.410 7.512 -0.102 RESID 20 (A): N 119.887 119.887 122.010 -2.123 RESID 20 (A): HA 4.171 4.171 4.035 0.136 RESID 20 (A): CA 55.009 55.009 55.040 -0.031 RESID 20 (A): CB 18.287 18.287 18.471 -0.183 RESID 20 (A): H 7.362 7.362 7.650 -0.288 RESID 21 (R): N 118.182 118.182 118.843 -0.661 RESID 21 (R): HA 4.048 4.048 4.032 0.016 RESID 21 (R): CA 60.592 60.592 59.287 1.305 RESID 21 (R): CB 32.016 32.016 30.308 1.708 RESID 21 (R): H 7.502 7.502 7.577 -0.075 RESID 22 (I): N 122.484 122.484 119.868 2.616 RESID 22 (I): HA 3.545 3.545 3.700 -0.155 RESID 22 (I): CA 66.010 66.010 65.316 0.694 RESID 22 (I): CB 38.004 38.004 37.547 0.457 RESID 22 (I): H 9.258 9.258 8.103 1.155 RESID 23 (N): N 119.721 119.721 118.752 0.969 RESID 23 (N): HA 4.277 4.277 4.328 -0.051 RESID 23 (N): CA 57.158 57.158 56.781 0.377 RESID 23 (N): CB 38.951 38.951 38.240 0.711 RESID 23 (N): H 8.395 8.395 7.951 0.444 RESID 24 (N): N 117.554 117.554 118.435 -0.881 RESID 24 (N): HA 4.495 4.495 4.496 -0.001 RESID 24 (N): CA 56.459 56.459 55.682 0.777 RESID 24 (N): CB 37.954 37.954 38.063 -0.109 RESID 24 (N): H 8.002 8.002 7.700 0.302 RESID 25 (L): N 123.367 123.367 121.904 1.463 RESID 25 (L): HA 4.154 4.154 4.150 0.004 RESID 25 (L): CA 57.917 57.917 58.214 -0.297 RESID 25 (L): CB 42.933 42.933 41.792 1.141 RESID 25 (L): H 8.235 8.235 7.611 0.624 RESID 26 (A): N 123.137 123.137 120.076 3.061 RESID 26 (A): HA 3.869 3.869 4.245 -0.376 RESID 26 (A): CA 55.708 55.708 54.719 0.989 RESID 26 (A): CB 16.950 16.950 18.189 -1.239 RESID 26 (A): H 9.068 9.068 8.388 0.680 RESID 27 (S): N 113.809 113.809 113.083 0.726 RESID 27 (S): HA 4.182 4.182 4.447 -0.265 RESID 27 (S): CA 62.075 62.075 60.073 2.002 RESID 27 (S): CB 62.929 62.929 64.093 -1.164 RESID 27 (S): H 8.004 8.004 7.430 0.574 RESID 28 (A): N 124.782 124.782 125.650 -0.868 RESID 28 (A): HA 4.204 4.204 4.062 0.142 RESID 28 (A): CA 55.260 55.260 55.176 0.084 RESID 28 (A): CB 17.702 17.702 18.437 -0.735 RESID 28 (A): H 7.970 7.970 7.849 0.121 RESID 29 (L): N 117.907 117.907 117.677 0.230 RESID 29 (L): HA 3.824 3.824 3.846 -0.022 RESID 29 (L): CA 57.995 57.995 58.079 -0.084 RESID 29 (L): CB 42.526 42.526 41.379 1.147 RESID 29 (L): H 8.960 8.960 8.745 0.215 RESID 30 (S): N 112.859 112.859 112.180 0.679 RESID 30 (S): HA 4.076 4.076 4.075 0.001 RESID 30 (S): CA 61.998 61.998 60.843 1.155 RESID 30 (S): CB 63.012 63.012 62.922 0.090 RESID 30 (S): H 7.951 7.951 7.944 0.007 RESID 31 (T): N 109.820 109.820 115.957 -6.137 RESID 31 (T): HA 4.472 4.472 4.243 0.229 RESID 31 (T): CA 62.731 62.731 64.532 -1.801 RESID 31 (T): CB 69.362 69.362 69.174 0.188 RESID 31 (T): H 7.164 7.164 7.474 -0.310 RESID 32 (A): N 122.926 122.926 122.794 0.132 RESID 32 (A): HA 4.427 4.427 4.331 0.096 RESID 32 (A): CA 53.085 53.085 53.453 -0.368 RESID 32 (A): CB 20.626 20.626 19.697 0.929 RESID 32 (A): H 7.997 7.997 7.640 0.357 RESID 33 (V): N 116.339 116.339 118.044 -1.705 RESID 33 (V): HA 4.461 4.461 4.095 0.366 RESID 33 (V): CA 61.601 61.601 62.997 -1.396 RESID 33 (V): CB 32.629 32.629 31.819 0.810 RESID 33 (V): H 7.550 7.550 8.024 -0.474 RESID 34 (G): N 113.114 113.114 113.757 -0.643 RESID 34 (G): CA 45.269 45.269 45.773 -0.504 RESID 34 (G): H 7.886 7.886 8.527 -0.641 RESID 35 (R): N 120.709 120.709 120.478 0.231 RESID 35 (R): HA 4.383 4.383 4.313 0.070 RESID 35 (R): CA 57.900 57.900 56.895 1.004 RESID 35 (R): CB 29.872 29.872 29.828 0.044 RESID 35 (R): H 8.773 8.773 8.541 0.232 RESID 36 (N): N 114.578 114.578 116.776 -2.198 RESID 36 (N): HA 4.824 4.824 4.738 0.086 RESID 36 (N): CA 53.094 53.094 52.306 0.788 RESID 36 (N): CB 38.617 38.617 38.264 0.353 RESID 36 (N): H 8.628 8.628 7.990 0.638 RESID 37 (G): N 108.462 108.462 110.071 -1.609 RESID 37 (G): CA 44.717 44.717 45.860 -1.143 RESID 37 (G): H 7.880 7.880 7.991 -0.111 RESID 38 (V): N 121.761 121.761 120.487 1.274 RESID 38 (V): HA 4.377 4.377 4.252 0.125 RESID 38 (V): CA 61.066 61.066 61.501 -0.435 RESID 38 (V): CB 33.771 33.771 34.248 -0.477 RESID 38 (V): H 8.565 8.565 7.744 0.821 RESID 39 (D): N 127.585 127.585 128.057 -0.472 RESID 39 (D): HA 4.651 4.651 4.886 -0.235 RESID 39 (D): CA 53.845 53.845 53.045 0.800 RESID 39 (D): CB 41.429 41.429 41.007 0.422 RESID 39 (D): H 9.007 9.007 8.553 0.454 RESID 40 (V): N 129.021 129.021 126.019 3.002 RESID 40 (V): HA 3.495 3.495 3.837 -0.342 RESID 40 (V): CA 67.399 67.399 65.744 1.655 RESID 40 (V): CB 32.351 32.351 31.705 0.646 RESID 40 (V): H 8.632 8.632 8.485 0.147 RESID 41 (N): N 122.301 122.301 117.854 4.447 RESID 41 (N): HA 4.450 4.450 4.376 0.074 RESID 41 (N): CA 57.011 57.011 56.577 0.434 RESID 41 (N): CB 37.837 37.837 38.139 -0.302 RESID 41 (N): H 8.673 8.673 8.528 0.145 RESID 42 (A): N 124.313 124.313 122.598 1.715 RESID 42 (A): HA 4.198 4.198 4.239 -0.041 RESID 42 (A): CA 54.871 54.871 54.647 0.224 RESID 42 (A): CB 18.677 18.677 18.516 0.161 RESID 42 (A): H 8.420 8.420 7.658 0.762 RESID 43 (F): N 119.198 119.198 119.734 -0.536 RESID 43 (F): HA 4.483 4.483 4.210 0.273 RESID 43 (F): CA 58.167 58.167 59.081 -0.914 RESID 43 (F): CB 39.174 39.174 38.537 0.637 RESID 43 (F): H 8.611 8.611 8.812 -0.201 RESID 44 (T): N 116.700 116.700 114.312 2.388 RESID 44 (T): HA 4.349 4.349 3.759 0.590 RESID 44 (T): CA 68.443 68.443 65.685 2.758 RESID 44 (T): CB 68.248 68.248 68.354 -0.106 RESID 44 (T): H 8.881 8.881 8.737 0.144 RESID 45 (S): N 116.018 116.018 116.917 -0.899 RESID 45 (S): HA 4.117 4.117 4.183 -0.066 RESID 45 (S): CA 62.507 62.507 62.350 0.157 RESID 45 (S): CB 62.706 62.706 62.998 -0.292 RESID 45 (S): H 8.020 8.020 7.728 0.292 RESID 46 (G): N 108.460 108.460 108.937 -0.477 RESID 46 (G): CA 47.106 47.106 46.729 0.377 RESID 46 (G): H 7.871 7.871 7.712 0.159 RESID 47 (L): N 123.148 123.148 122.517 0.631 RESID 47 (L): HA 3.830 3.830 3.959 -0.129 RESID 47 (L): CA 58.340 58.340 57.423 0.916 RESID 47 (L): CB 42.432 42.432 41.470 0.962 RESID 47 (L): H 8.221 8.221 7.393 0.828 RESID 48 (R): N 118.694 118.694 119.126 -0.432 RESID 48 (R): HA 3.847 3.847 3.958 -0.111 RESID 48 (R): CA 60.238 60.238 59.830 0.408 RESID 48 (R): CB 30.345 30.345 29.807 0.538 RESID 48 (R): H 8.646 8.646 8.364 0.282 RESID 49 (A): N 122.114 122.114 120.239 1.875 RESID 49 (A): HA 4.159 4.159 4.285 -0.126 RESID 49 (A): CA 55.208 55.208 54.944 0.264 RESID 49 (A): CB 18.092 18.092 18.169 -0.077 RESID 49 (A): H 8.078 8.078 7.607 0.471 RESID 50 (T): N 115.708 115.708 116.420 -0.712 RESID 50 (T): HA 3.696 3.696 4.108 -0.412 RESID 50 (T): CA 67.692 67.692 66.031 1.661 RESID 50 (T): CB 68.599 68.599 68.614 -0.015 RESID 50 (T): H 7.577 7.577 7.586 -0.009 RESID 51 (L): N 121.108 121.108 123.265 -2.157 RESID 51 (L): HA 3.791 3.791 4.172 -0.381 RESID 51 (L): CA 58.253 58.253 57.551 0.702 RESID 51 (L): CB 41.986 41.986 40.773 1.213 RESID 51 (L): H 8.014 8.014 8.765 -0.751 RESID 52 (S): N 115.122 115.122 114.334 0.788 RESID 52 (S): HA 4.154 4.154 4.114 0.040 RESID 52 (S): CA 61.765 61.765 61.375 0.390 RESID 52 (S): CB 62.901 62.901 62.828 0.074 RESID 52 (S): H 8.442 8.442 7.961 0.481 RESID 53 (N): N 119.438 119.438 119.794 -0.356 RESID 53 (N): HA 4.640 4.640 4.510 0.130 RESID 53 (N): CA 55.993 55.993 56.123 -0.130 RESID 53 (N): CB 39.508 39.508 38.834 0.674 RESID 53 (N): H 7.705 7.705 7.766 -0.061 RESID 54 (L): N 120.042 120.042 120.684 -0.642 RESID 54 (L): HA 4.193 4.193 4.199 -0.006 RESID 54 (L): CA 57.115 57.115 57.266 -0.151 RESID 54 (L): CB 42.989 42.989 42.012 0.977 RESID 54 (L): H 7.811 7.811 8.468 -0.657 RESID 55 (G): N 109.450 109.450 105.760 3.690 RESID 55 (G): CA 47.676 47.676 46.357 1.319 RESID 55 (G): H 8.074 8.074 8.115 -0.041 RESID 56 (D): N 121.016 121.016 117.975 3.041 RESID 56 (D): HA 4.757 4.757 4.829 -0.072 RESID 56 (D): CA 54.811 54.811 53.434 1.377 RESID 56 (D): CB 40.538 40.538 41.417 -0.879 RESID 56 (D): H 8.144 8.144 7.451 0.693 RESID 57 (S): N 113.978 113.978 114.533 -0.555 RESID 57 (S): HA 4.305 4.305 4.510 -0.205 RESID 57 (S): CA 60.031 60.031 59.395 0.636 RESID 57 (S): CB 65.212 65.212 64.221 0.991 RESID 57 (S): H 7.742 7.742 7.753 -0.011 RESID 58 (G): N 110.315 110.315 107.683 2.632 RESID 58 (G): CA 45.690 45.690 44.926 0.764 RESID 58 (G): H 8.306 8.306 7.896 0.410 RESID 59 (M): N 120.024 120.024 116.881 3.143 RESID 59 (M): HA 4.416 4.416 4.836 -0.420 RESID 59 (M): CA 56.597 56.597 54.813 1.784 RESID 59 (M): CB 34.328 34.328 34.253 0.075 RESID 59 (M): H 7.686 7.686 7.323 0.363 RESID 60 (S): N 122.795 122.795 114.420 8.375 RESID 60 (S): HA 4.601 4.601 4.790 -0.189 RESID 60 (S): CA 57.598 57.598 55.112 2.486 RESID 60 (S): CB 62.511 62.511 65.032 -2.521 RESID 60 (S): H 9.088 9.088 8.290 0.798 RESID 61 (P): HA 4.215 4.215 4.477 -0.262 RESID 61 (P): CA 66.622 66.622 64.144 2.478 RESID 61 (P): CB 31.961 31.961 31.887 0.074 RESID 62 (N): N 113.170 113.170 116.326 -3.156 RESID 62 (N): HA 4.377 4.377 4.642 -0.265 RESID 62 (N): CA 56.416 56.416 54.621 1.794 RESID 62 (N): CB 38.004 38.004 40.072 -2.067 RESID 62 (N): H 8.389 8.389 8.365 0.024 RESID 63 (E): N 120.222 120.222 120.578 -0.356 RESID 63 (E): HA 3.752 3.752 4.161 -0.409 RESID 63 (E): CA 59.668 59.668 58.511 1.157 RESID 63 (E): CB 37.837 37.837 29.181 8.655 RESID 63 (E): H 7.428 7.428 7.650 -0.222 RESID 64 (A): N 120.568 120.568 122.004 -1.436 RESID 64 (A): HA 4.076 4.076 4.082 -0.006 RESID 64 (A): CA 54.820 54.820 55.465 -0.645 RESID 64 (A): CB 18.342 18.342 18.486 -0.144 RESID 64 (A): H 8.640 8.640 7.767 0.873 RESID 65 (K): N 115.104 115.104 116.479 -1.375 RESID 65 (K): HA 3.623 3.623 4.047 -0.424 RESID 65 (K): CA 60.876 60.876 58.697 2.179 RESID 65 (K): CB 32.852 32.852 31.934 0.918 RESID 65 (K): H 7.472 7.472 8.390 -0.918 RESID 66 (V): N 116.911 116.911 119.274 -2.363 RESID 66 (V): HA 3.551 3.551 4.058 -0.507 RESID 66 (V): CA 67.304 67.304 64.385 2.919 RESID 66 (V): CB 31.543 31.543 32.170 -0.627 RESID 66 (V): H 7.045 7.045 7.233 -0.188 RESID 67 (E): N 120.755 120.755 119.994 0.761 RESID 67 (E): HA 4.042 4.042 4.120 -0.078 RESID 67 (E): CA 58.409 58.409 59.976 -1.567 RESID 67 (E): CB 32.935 32.935 29.708 3.227 RESID 67 (E): H 8.439 8.439 8.666 -0.227 RESID 68 (V): N 119.280 119.280 116.957 2.323 RESID 68 (V): HA 3.355 3.355 3.757 -0.402 RESID 68 (V): CA 67.433 67.433 65.919 1.514 RESID 68 (V): CB 30.652 30.652 30.506 0.146 RESID 68 (V): H 8.473 8.473 8.035 0.438 RESID 69 (L): N 117.578 117.578 119.378 -1.800 RESID 69 (L): HA 3.958 3.958 3.987 -0.029 RESID 69 (L): CA 58.357 58.357 57.506 0.851 RESID 69 (L): CB 42.098 42.098 41.200 0.897 RESID 69 (L): H 7.292 7.292 7.570 -0.278 RESID 70 (L): N 118.482 118.482 118.684 -0.202 RESID 70 (L): HA 3.981 3.981 3.960 0.021 RESID 70 (L): CA 58.374 58.374 58.203 0.171 RESID 70 (L): CB 42.181 42.181 41.762 0.419 RESID 70 (L): H 8.237 8.237 7.538 0.699 RESID 71 (E): N 123.582 123.582 120.120 3.462 RESID 71 (E): HA 3.724 3.724 3.963 -0.239 RESID 71 (E): CA 61.083 61.083 59.538 1.544 RESID 71 (E): CB 37.308 37.308 29.544 7.764 RESID 71 (E): H 8.915 8.915 7.798 1.117 RESID 72 (A): N 123.321 123.321 122.186 1.135 RESID 72 (A): HA 4.064 4.064 4.196 -0.132 RESID 72 (A): CA 55.700 55.700 54.978 0.722 RESID 72 (A): CB 17.841 17.841 18.581 -0.740 RESID 72 (A): H 8.994 8.994 8.287 0.707 RESID 73 (L): N 118.574 118.574 119.262 -0.688 RESID 73 (L): HA 3.958 3.958 4.030 -0.072 RESID 73 (L): CA 58.236 58.236 57.631 0.605 RESID 73 (L): CB 42.348 42.348 42.073 0.275 RESID 73 (L): H 8.544 8.544 7.567 0.977 RESID 74 (T): N 115.785 115.785 115.828 -0.043 RESID 74 (T): HA 3.578 3.578 3.866 -0.288 RESID 74 (T): CA 68.727 68.727 67.490 1.237 RESID 74 (T): CB 67.691 67.691 68.557 -0.866 RESID 74 (T): H 8.137 8.137 8.205 -0.068 RESID 75 (A): N 123.543 123.543 122.879 0.664 RESID 75 (A): HA 3.696 3.696 4.038 -0.342 RESID 75 (A): CA 55.562 55.562 55.090 0.472 RESID 75 (A): CB 19.373 19.373 18.243 1.130 RESID 75 (A): H 8.585 8.585 7.700 0.885 RESID 76 (A): N 118.729 118.729 120.873 -2.144 RESID 76 (A): HA 3.774 3.774 4.041 -0.267 RESID 76 (A): CA 55.441 55.441 54.350 1.091 RESID 76 (A): CB 18.148 18.148 18.694 -0.546 RESID 76 (A): H 8.199 8.199 7.232 0.967 RESID 77 (L): N 117.321 117.321 119.197 -1.876 RESID 77 (L): HA 3.875 3.875 3.843 0.032 RESID 77 (L): CA 58.202 58.202 57.709 0.493 RESID 77 (L): CB 40.622 40.622 41.773 -1.151 RESID 77 (L): H 8.265 8.265 8.749 -0.484 RESID 78 (Q): N 121.687 121.687 118.010 3.677 RESID 78 (Q): HA 3.813 3.813 4.063 -0.250 RESID 78 (Q): CA 58.633 58.633 58.191 0.442 RESID 78 (Q): CB 32.439 32.439 28.080 4.359 RESID 78 (Q): H 8.776 8.776 8.164 0.612 RESID 79 (L): N 120.042 120.042 120.143 -0.101 RESID 79 (L): HA 4.008 4.008 4.173 -0.165 RESID 79 (L): CA 57.736 57.736 57.446 0.290 RESID 79 (L): CB 42.543 42.543 42.159 0.384 RESID 79 (L): H 7.990 7.990 7.341 0.649 RESID 80 (L): N 122.157 122.157 120.273 1.884 RESID 80 (L): HA 3.824 3.824 4.014 -0.190 RESID 80 (L): CA 58.089 58.089 57.013 1.076 RESID 80 (L): CB 42.404 42.404 40.013 2.391 RESID 80 (L): H 8.454 8.454 8.686 -0.232 RESID 81 (S): N 114.179 114.179 114.602 -0.423 RESID 81 (S): HA 3.897 3.897 4.230 -0.333 RESID 81 (S): CA 61.756 61.756 60.715 1.041 RESID 81 (S): CB 63.486 63.486 62.881 0.605 RESID 81 (S): H 8.006 8.006 7.940 0.066 RESID 82 (S): N 113.392 113.392 114.128 -0.736 RESID 82 (S): HA 4.718 4.718 4.585 0.133 RESID 82 (S): CA 57.718 57.718 57.829 -0.111 RESID 82 (S): CB 64.377 64.377 63.979 0.398 RESID 82 (S): H 7.160 7.160 8.019 -0.859 RESID 83 (S): N 117.607 117.607 117.495 0.112 RESID 83 (S): HA 4.885 4.885 4.638 0.247 RESID 83 (S): CA 59.263 59.263 58.575 0.688 RESID 83 (S): CB 65.352 65.352 64.534 0.818 RESID 83 (S): H 7.369 7.369 7.811 -0.442 RESID 84 (T): N 117.656 117.656 115.582 2.074 RESID 84 (T): HA 4.545 4.545 4.461 0.084 RESID 84 (T): CA 62.006 62.006 62.399 -0.393 RESID 84 (T): CB 69.724 69.724 69.309 0.415 RESID 84 (T): H 8.488 8.488 8.088 0.400 RESID 85 (L): N 130.429 130.429 119.948 10.481 RESID 85 (L): HA 4.288 4.288 4.089 0.199 RESID 85 (L): CA 56.295 56.295 55.201 1.094 RESID 85 (L): CB 42.390 42.390 40.526 1.865 RESID 85 (L): H 8.878 8.878 7.678 1.200 RESID 86 (G): N 112.150 112.150 107.534 4.616 RESID 86 (G): CA 43.802 43.802 45.590 -1.788 RESID 86 (G): H 7.901 7.901 8.936 -1.035 RESID 87 (A): N 122.559 122.559 122.554 0.005 RESID 87 (A): HA 4.284 4.284 4.493 -0.209 RESID 87 (A): CA 51.955 51.955 52.132 -0.176 RESID 87 (A): CB 19.345 19.345 19.664 -0.319 RESID 87 (A): H 8.113 8.113 7.616 0.497 RESID 88 (V): N 122.375 122.375 117.974 4.401 RESID 88 (V): HA 3.807 3.807 4.279 -0.472 RESID 88 (V): CA 62.964 62.964 62.679 0.285 RESID 88 (V): CB 32.629 32.629 32.813 -0.184 RESID 88 (V): H 8.447 8.447 8.309 0.138 RESID 89 (D): N 127.408 127.408 119.508 7.900 RESID 89 (D): HA 4.858 4.858 4.479 0.379 RESID 89 (D): CA 52.602 52.602 54.754 -2.152 RESID 89 (D): CB 40.817 40.817 39.801 1.016 RESID 89 (D): H 8.570 8.570 8.447 0.123 RESID 90 (T): N 116.481 116.481 109.800 6.681 RESID 90 (T): HA 3.953 3.953 4.106 -0.153 RESID 90 (T): CA 63.879 63.879 64.157 -0.278 RESID 90 (T): CB 68.833 68.833 69.083 -0.250 RESID 90 (T): H 8.539 8.539 8.310 0.229 RESID 91 (T): N 114.681 114.681 115.539 -0.858 RESID 91 (T): HA 4.182 4.182 4.288 -0.106 RESID 91 (T): CA 64.750 64.750 64.112 0.638 RESID 91 (T): CB 69.055 69.055 68.697 0.358 RESID 91 (T): H 8.335 8.335 7.951 0.384 RESID 92 (S): N 114.236 114.236 116.750 -2.514 RESID 92 (S): HA 4.668 4.668 4.654 0.014 RESID 92 (S): CA 58.460 58.460 58.314 0.146 RESID 92 (S): CB 64.433 64.433 63.619 0.814 RESID 92 (S): H 7.642 7.642 7.611 0.031 RESID 93 (I): N 122.128 122.128 123.189 -1.061 RESID 93 (I): HA 3.813 3.813 3.767 0.046 RESID 93 (I): CA 65.130 65.130 65.225 -0.095 RESID 93 (I): CB 38.199 38.199 37.294 0.905 RESID 93 (I): H 7.276 7.276 7.183 0.093 RESID 94 (G): N 108.426 108.426 107.256 1.170 RESID 94 (G): CA 46.999 46.999 47.222 -0.223 RESID 94 (G): H 8.756 8.756 8.681 0.075 RESID 95 (L): N 123.674 123.674 122.361 1.313 RESID 95 (L): HA 4.282 4.282 4.168 0.114 RESID 95 (L): CA 58.029 58.029 57.631 0.398 RESID 95 (L): CB 41.262 41.262 41.786 -0.524 RESID 95 (L): H 7.568 7.568 7.548 0.020 RESID 96 (T): N 119.717 119.717 116.682 3.035 RESID 96 (T): HA 3.837 3.837 3.933 -0.096 RESID 96 (T): CA 66.683 66.683 67.354 -0.671 RESID 96 (T): CB 67.969 67.969 68.557 -0.588 RESID 96 (T): H 8.430 8.430 8.451 -0.021 RESID 97 (S): N 117.285 117.285 116.191 1.094 RESID 97 (S): HA 4.094 4.094 4.116 -0.022 RESID 97 (S): CA 62.507 62.507 61.518 0.989 RESID 97 (S): CB 62.845 62.845 63.001 -0.156 RESID 97 (S): H 9.000 9.000 8.797 0.203 RESID 98 (N): N 121.846 121.846 119.749 2.097 RESID 98 (N): HA 4.388 4.388 4.604 -0.216 RESID 98 (N): CA 56.882 56.882 55.418 1.464 RESID 98 (N): CB 38.834 38.834 38.663 0.171 RESID 98 (N): H 7.939 7.939 7.691 0.248 RESID 99 (S): N 117.585 117.585 117.185 0.400 RESID 99 (S): HA 4.204 4.204 4.307 -0.103 RESID 99 (S): CA 62.886 62.886 62.076 0.810 RESID 99 (S): CB 62.984 62.984 63.333 -0.349 RESID 99 (S): H 8.370 8.370 8.219 0.151 RESID 100 (V): N 121.524 121.524 119.405 2.119 RESID 100 (V): HA 3.551 3.551 3.910 -0.359 RESID 100 (V): CA 67.951 67.951 66.525 1.427 RESID 100 (V): CB 31.654 31.654 31.320 0.334 RESID 100 (V): H 8.565 8.565 8.345 0.220 RESID 101 (S): N 113.005 113.005 116.290 -3.285 RESID 101 (S): HA 3.875 3.875 4.140 -0.265 RESID 101 (S): CA 62.326 62.326 61.951 0.375 RESID 101 (S): CB 63.263 63.263 62.921 0.342 RESID 101 (S): H 8.272 8.272 7.837 0.435 RESID 102 (K): N 119.357 119.357 121.540 -2.183 RESID 102 (K): HA 4.020 4.020 4.113 -0.093 RESID 102 (K): CA 59.599 59.599 59.062 0.537 RESID 102 (K): CB 33.143 33.143 32.459 0.684 RESID 102 (K): H 7.953 7.953 7.809 0.144 RESID 103 (A): N 120.882 120.882 122.685 -1.803 RESID 103 (A): HA 4.243 4.243 3.999 0.244 RESID 103 (A): CA 54.587 54.587 54.866 -0.279 RESID 103 (A): CB 20.626 20.626 18.285 2.341 RESID 103 (A): H 8.049 8.049 8.311 -0.262 RESID 104 (V): N 116.191 116.191 118.748 -2.557 RESID 104 (V): HA 3.249 3.249 3.373 -0.124 RESID 104 (V): CA 67.114 67.114 66.729 0.385 RESID 104 (V): CB 31.014 31.014 31.796 -0.782 RESID 104 (V): H 8.572 8.572 8.203 0.369 RESID 105 (A): N 121.884 121.884 120.432 1.452 RESID 105 (A): HA 3.891 3.891 4.223 -0.332 RESID 105 (A): CA 55.303 55.303 54.358 0.945 RESID 105 (A): CB 18.482 18.482 18.369 0.113 RESID 105 (A): H 8.347 8.347 7.738 0.609 RESID 106 (Q): N 113.657 113.657 118.574 -4.917 RESID 106 (Q): HA 4.031 4.031 4.116 -0.085 RESID 106 (Q): CA 58.348 58.348 58.377 -0.029 RESID 106 (Q): CB 35.247 35.247 29.000 6.247 RESID 106 (Q): H 7.838 7.838 7.881 -0.043 RESID 107 (A): N 117.818 117.818 121.035 -3.217 RESID 107 (A): HA 4.254 4.254 4.304 -0.050 RESID 107 (A): CA 54.155 54.155 54.052 0.103 RESID 107 (A): CB 22.158 22.158 18.815 3.343 RESID 107 (A): H 8.145 8.145 7.858 0.287 RESID 108 (L): N 113.428 113.428 118.674 -5.246 RESID 108 (L): HA 4.422 4.422 4.231 0.191 RESID 108 (L): CA 54.405 54.405 56.115 -1.710 RESID 108 (L): CB 42.655 42.655 42.202 0.453 RESID 108 (L): H 8.341 8.341 7.976 0.365 N HA C CA CB H RESID 3 (F): 0.943 -0.302 ----- 2.618 0.090 -0.247 RESID 4 (G): -1.670 ----- ----- 0.940 ----- 0.426 RESID 5 (L): 0.089 -0.130 ----- 0.251 0.394 -0.153 RESID 6 (V): 4.052 -0.084 ----- 0.303 0.594 0.072 RESID 7 (L): 3.683 0.090 ----- 0.316 0.339 0.657 RESID 8 (N): -1.534 0.120 ----- -0.747 -0.090 0.063 RESID 9 (S): -0.772 0.155 ----- -0.960 0.505 -0.617 RESID 10 (P): ----- -0.019 ----- 0.203 -0.031 ----- RESID 11 (N): 1.086 0.231 ----- 0.923 2.304 0.264 RESID 12 (G): 13.517 ----- ----- -1.549 ----- -0.315 RESID 13 (L): 4.525 -0.771 ----- 2.854 1.361 0.985 RESID 14 (R): -5.886 0.116 ----- -0.694 -0.302 0.050 RESID 15 (S): 4.561 0.024 ----- 0.156 1.216 0.544 RESID 16 (P): ----- 0.056 ----- 0.350 -0.172 ----- RESID 17 (Q): -0.201 0.030 ----- 0.525 0.640 -0.134 RESID 18 (A): -0.019 -0.213 ----- 0.558 0.962 0.241 RESID 19 (K): -2.322 -0.280 ----- 1.450 -0.703 -0.102 RESID 20 (A): -2.123 0.136 ----- -0.031 -0.183 -0.288 RESID 21 (R): -0.661 0.016 ----- 1.305 1.708 -0.075 RESID 22 (I): 2.616 -0.155 ----- 0.694 0.457 1.155 RESID 23 (N): 0.969 -0.051 ----- 0.377 0.711 0.444 RESID 24 (N): -0.881 -0.001 ----- 0.777 -0.109 0.302 RESID 25 (L): 1.463 0.004 ----- -0.297 1.141 0.624 RESID 26 (A): 3.061 -0.376 ----- 0.989 -1.239 0.680 RESID 27 (S): 0.726 -0.265 ----- 2.002 -1.164 0.574 RESID 28 (A): -0.868 0.142 ----- 0.084 -0.735 0.121 RESID 29 (L): 0.230 -0.022 ----- -0.084 1.147 0.215 RESID 30 (S): 0.679 0.001 ----- 1.155 0.090 0.007 RESID 31 (T): -6.137 0.229 ----- -1.801 0.188 -0.310 RESID 32 (A): 0.132 0.096 ----- -0.368 0.929 0.357 RESID 33 (V): -1.705 0.366 ----- -1.396 0.810 -0.474 RESID 34 (G): -0.643 ----- ----- -0.504 ----- -0.641 RESID 35 (R): 0.231 0.070 ----- 1.004 0.044 0.232 RESID 36 (N): -2.198 0.086 ----- 0.788 0.353 0.638 RESID 37 (G): -1.609 ----- ----- -1.143 ----- -0.111 RESID 38 (V): 1.274 0.125 ----- -0.435 -0.477 0.821 RESID 39 (D): -0.472 -0.235 ----- 0.800 0.422 0.454 RESID 40 (V): 3.002 -0.342 ----- 1.655 0.646 0.147 RESID 41 (N): 4.447 0.074 ----- 0.434 -0.302 0.145 RESID 42 (A): 1.715 -0.041 ----- 0.224 0.161 0.762 RESID 43 (F): -0.536 0.273 ----- -0.914 0.637 -0.201 RESID 44 (T): 2.388 0.590 ----- 2.758 -0.106 0.144 RESID 45 (S): -0.899 -0.066 ----- 0.157 -0.292 0.292 RESID 46 (G): -0.477 ----- ----- 0.377 ----- 0.159 RESID 47 (L): 0.631 -0.129 ----- 0.916 0.962 0.828 RESID 48 (R): -0.432 -0.111 ----- 0.408 0.538 0.282 RESID 49 (A): 1.875 -0.126 ----- 0.264 -0.077 0.471 RESID 50 (T): -0.712 -0.412 ----- 1.661 -0.015 -0.009 RESID 51 (L): -2.157 -0.381 ----- 0.702 1.213 -0.751 RESID 52 (S): 0.788 0.040 ----- 0.390 0.074 0.481 RESID 53 (N): -0.356 0.130 ----- -0.130 0.674 -0.061 RESID 54 (L): -0.642 -0.006 ----- -0.151 0.977 -0.657 RESID 55 (G): 3.690 ----- ----- 1.319 ----- -0.041 RESID 56 (D): 3.041 -0.072 ----- 1.377 -0.879 0.693 RESID 57 (S): -0.555 -0.205 ----- 0.636 0.991 -0.011 RESID 58 (G): 2.632 ----- ----- 0.764 ----- 0.410 RESID 59 (M): 3.143 -0.420 ----- 1.784 0.075 0.363 RESID 60 (S): 8.375 -0.189 ----- 2.486 -2.521 0.798 RESID 61 (P): ----- -0.262 ----- 2.478 0.074 ----- RESID 62 (N): -3.156 -0.265 ----- 1.794 -2.067 0.024 RESID 63 (E): -0.356 -0.409 ----- 1.157 8.655 -0.222 RESID 64 (A): -1.436 -0.006 ----- -0.645 -0.144 0.873 RESID 65 (K): -1.375 -0.424 ----- 2.179 0.918 -0.918 RESID 66 (V): -2.363 -0.507 ----- 2.919 -0.627 -0.188 RESID 67 (E): 0.761 -0.078 ----- -1.567 3.227 -0.227 RESID 68 (V): 2.323 -0.402 ----- 1.514 0.146 0.438 RESID 69 (L): -1.800 -0.029 ----- 0.851 0.897 -0.278 RESID 70 (L): -0.202 0.021 ----- 0.171 0.419 0.699 RESID 71 (E): 3.462 -0.239 ----- 1.544 7.764 1.117 RESID 72 (A): 1.135 -0.132 ----- 0.722 -0.740 0.707 RESID 73 (L): -0.688 -0.072 ----- 0.605 0.275 0.977 RESID 74 (T): -0.043 -0.288 ----- 1.237 -0.866 -0.068 RESID 75 (A): 0.664 -0.342 ----- 0.472 1.130 0.885 RESID 76 (A): -2.144 -0.267 ----- 1.091 -0.546 0.967 RESID 77 (L): -1.876 0.032 ----- 0.493 -1.151 -0.484 RESID 78 (Q): 3.677 -0.250 ----- 0.442 4.359 0.612 RESID 79 (L): -0.101 -0.165 ----- 0.290 0.384 0.649 RESID 80 (L): 1.884 -0.190 ----- 1.076 2.391 -0.232 RESID 81 (S): -0.423 -0.333 ----- 1.041 0.605 0.066 RESID 82 (S): -0.736 0.133 ----- -0.111 0.398 -0.859 RESID 83 (S): 0.112 0.247 ----- 0.688 0.818 -0.442 RESID 84 (T): 2.074 0.084 ----- -0.393 0.415 0.400 RESID 85 (L): 10.481 0.199 ----- 1.094 1.865 1.200 RESID 86 (G): 4.616 ----- ----- -1.788 ----- -1.035 RESID 87 (A): 0.005 -0.209 ----- -0.176 -0.319 0.497 RESID 88 (V): 4.401 -0.472 ----- 0.285 -0.184 0.138 RESID 89 (D): 7.900 0.379 ----- -2.152 1.016 0.123 RESID 90 (T): 6.681 -0.153 ----- -0.278 -0.250 0.229 RESID 91 (T): -0.858 -0.106 ----- 0.638 0.358 0.384 RESID 92 (S): -2.514 0.014 ----- 0.146 0.814 0.031 RESID 93 (I): -1.061 0.046 ----- -0.095 0.905 0.093 RESID 94 (G): 1.170 ----- ----- -0.223 ----- 0.075 RESID 95 (L): 1.313 0.114 ----- 0.398 -0.524 0.020 RESID 96 (T): 3.035 -0.096 ----- -0.671 -0.588 -0.021 RESID 97 (S): 1.094 -0.022 ----- 0.989 -0.156 0.203 RESID 98 (N): 2.097 -0.216 ----- 1.464 0.171 0.248 RESID 99 (S): 0.400 -0.103 ----- 0.810 -0.349 0.151 RESID 100 (V): 2.119 -0.359 ----- 1.427 0.334 0.220 RESID 101 (S): -3.285 -0.265 ----- 0.375 0.342 0.435 RESID 102 (K): -2.183 -0.093 ----- 0.537 0.684 0.144 RESID 103 (A): -1.803 0.244 ----- -0.279 2.341 -0.262 RESID 104 (V): -2.557 -0.124 ----- 0.385 -0.782 0.369 RESID 105 (A): 1.452 -0.332 ----- 0.945 0.113 0.609 RESID 106 (Q): -4.917 -0.085 ----- -0.029 6.247 -0.043 RESID 107 (A): -3.217 -0.050 ----- 0.103 3.343 0.287 RESID 108 (L): -5.246 0.191 ----- -1.710 0.453 0.365 DATA CS_STAT_INFO N RMS: 3.084 ppm Count: 104 Average Difference: -0.592 +/- 3.042 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 115 Average Difference: 0.066 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 107 Average Difference: -0.479 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.701 ppm Count: 98 Average Difference: -0.573 +/- 1.610 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 104 Average Difference: -0.193 +/- 0.460 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 116.145 0.967 RESID 2 (S): HA 4.500 4.500 4.037 0.463 RESID 2 (S): CA 58.547 58.547 57.881 0.666 RESID 2 (S): CB 63.820 63.820 64.226 -0.406 RESID 2 (S): H 8.748 8.748 8.004 0.744 RESID 3 (F): N 123.783 123.783 121.976 1.807 RESID 3 (F): HA 4.221 4.221 4.494 -0.273 RESID 3 (F): CA 61.091 61.091 58.746 2.345 RESID 3 (F): CB 38.867 38.867 38.531 0.336 RESID 3 (F): H 8.398 8.398 8.513 -0.115 RESID 4 (G): N 106.435 106.435 108.149 -1.714 RESID 4 (G): CA 47.219 47.219 46.845 0.374 RESID 4 (G): H 8.699 8.699 8.377 0.322 RESID 5 (L): N 121.041 121.041 119.414 1.627 RESID 5 (L): HA 4.131 4.131 4.299 -0.168 RESID 5 (L): CA 57.606 57.606 57.439 0.167 RESID 5 (L): CB 41.791 41.791 41.605 0.186 RESID 5 (L): H 7.590 7.590 7.328 0.262 RESID 6 (V): N 118.980 118.980 115.824 3.156 RESID 6 (V): HA 3.701 3.701 3.840 -0.139 RESID 6 (V): CA 65.768 65.768 65.283 0.485 RESID 6 (V): CB 32.323 32.323 31.207 1.115 RESID 6 (V): H 7.630 7.630 7.613 0.017 RESID 7 (L): N 120.127 120.127 117.251 2.876 RESID 7 (L): HA 4.260 4.260 4.201 0.059 RESID 7 (L): CA 57.071 57.071 56.554 0.517 RESID 7 (L): CB 41.791 41.791 41.312 0.479 RESID 7 (L): H 8.171 8.171 7.467 0.704 RESID 8 (N): N 114.592 114.592 116.062 -1.470 RESID 8 (N): HA 4.824 4.824 4.730 0.094 RESID 8 (N): CA 52.723 52.723 53.315 -0.592 RESID 8 (N): CB 39.341 39.341 39.547 -0.207 RESID 8 (N): H 7.602 7.602 7.563 0.039 RESID 9 (S): N 116.029 116.029 116.935 -0.906 RESID 9 (S): HA 4.690 4.690 4.602 0.088 RESID 9 (S): CA 56.675 56.675 57.442 -0.767 RESID 9 (S): CB 64.210 64.210 63.622 0.588 RESID 9 (S): H 7.186 7.186 7.745 -0.559 RESID 10 (P): HA 4.439 4.439 4.453 -0.014 RESID 10 (P): CA 64.707 64.707 64.502 0.205 RESID 10 (P): CB 32.044 32.044 32.066 -0.022 RESID 11 (N): N 114.702 114.702 113.802 0.900 RESID 11 (N): HA 5.059 5.059 4.855 0.204 RESID 11 (N): CA 52.766 52.766 51.923 0.843 RESID 11 (N): CB 40.287 40.287 37.952 2.335 RESID 11 (N): H 8.150 8.150 7.894 0.256 RESID 12 (G): N 122.938 122.938 109.941 12.997 RESID 12 (G): CA 44.121 44.121 45.392 -1.271 RESID 12 (G): H 7.324 7.324 7.616 -0.292 RESID 13 (L): N 124.662 124.662 120.398 4.264 RESID 13 (L): HA 3.729 3.729 4.496 -0.767 RESID 13 (L): CA 58.020 58.020 54.936 3.084 RESID 13 (L): CB 43.685 43.685 42.540 1.145 RESID 13 (L): H 9.253 9.253 8.326 0.927 RESID 14 (R): N 113.071 113.071 118.950 -5.879 RESID 14 (R): HA 4.288 4.288 4.176 0.112 RESID 14 (R): CA 56.390 56.390 57.127 -0.737 RESID 14 (R): CB 30.039 30.039 30.323 -0.284 RESID 14 (R): H 8.168 8.168 8.185 -0.017 RESID 15 (S): N 118.055 118.055 113.561 4.494 RESID 15 (S): HA 4.690 4.690 4.663 0.027 RESID 15 (S): CA 57.520 57.520 57.388 0.132 RESID 15 (S): CB 65.463 65.463 64.240 1.222 RESID 15 (S): H 8.264 8.264 7.723 0.541 RESID 16 (P): HA 4.377 4.377 4.322 0.055 RESID 16 (P): CA 65.354 65.354 64.994 0.360 RESID 16 (P): CB 31.766 31.766 31.942 -0.176 RESID 17 (Q): N 117.374 117.374 117.775 -0.401 RESID 17 (Q): HA 4.115 4.115 4.089 0.026 RESID 17 (Q): CA 59.271 59.271 58.685 0.586 RESID 17 (Q): CB 27.894 27.894 27.238 0.656 RESID 17 (Q): H 8.661 8.661 8.773 -0.112 RESID 18 (A): N 122.904 122.904 123.124 -0.220 RESID 18 (A): HA 3.869 3.869 4.078 -0.209 RESID 18 (A): CA 55.389 55.389 54.847 0.542 RESID 18 (A): CB 19.317 19.317 18.286 1.031 RESID 18 (A): H 7.785 7.785 7.631 0.154 RESID 19 (K): N 116.947 116.947 119.157 -2.210 RESID 19 (K): HA 3.752 3.752 4.020 -0.268 RESID 19 (K): CA 60.730 60.730 59.281 1.449 RESID 19 (K): CB 31.599 31.599 32.276 -0.677 RESID 19 (K): H 7.410 7.410 7.514 -0.104 RESID 20 (A): N 119.887 119.887 122.148 -2.261 RESID 20 (A): HA 4.171 4.171 4.020 0.151 RESID 20 (A): CA 55.009 55.009 55.117 -0.108 RESID 20 (A): CB 18.287 18.287 18.429 -0.142 RESID 20 (A): H 7.362 7.362 7.616 -0.254 RESID 21 (R): N 118.182 118.182 118.955 -0.773 RESID 21 (R): HA 4.048 4.048 4.036 0.012 RESID 21 (R): CA 60.592 60.592 59.297 1.295 RESID 21 (R): CB 32.016 32.016 30.234 1.782 RESID 21 (R): H 7.502 7.502 7.559 -0.057 RESID 22 (I): N 122.484 122.484 119.919 2.565 RESID 22 (I): HA 3.545 3.545 3.661 -0.116 RESID 22 (I): CA 66.010 66.010 65.384 0.626 RESID 22 (I): CB 38.004 38.004 37.544 0.460 RESID 22 (I): H 9.258 9.258 7.992 1.266 RESID 23 (N): N 119.721 119.721 118.858 0.863 RESID 23 (N): HA 4.277 4.277 4.334 -0.057 RESID 23 (N): CA 57.158 57.158 56.792 0.366 RESID 23 (N): CB 38.951 38.951 38.250 0.701 RESID 23 (N): H 8.395 8.395 7.994 0.401 RESID 24 (N): N 117.554 117.554 118.643 -1.089 RESID 24 (N): HA 4.495 4.495 4.483 0.012 RESID 24 (N): CA 56.459 56.459 55.869 0.590 RESID 24 (N): CB 37.954 37.954 38.081 -0.127 RESID 24 (N): H 8.002 8.002 7.747 0.255 RESID 25 (L): N 123.367 123.367 121.870 1.497 RESID 25 (L): HA 4.154 4.154 4.156 -0.002 RESID 25 (L): CA 57.917 57.917 58.206 -0.289 RESID 25 (L): CB 42.933 42.933 41.776 1.157 RESID 25 (L): H 8.235 8.235 7.660 0.575 RESID 26 (A): N 123.137 123.137 120.209 2.928 RESID 26 (A): HA 3.869 3.869 4.232 -0.363 RESID 26 (A): CA 55.708 55.708 54.755 0.953 RESID 26 (A): CB 16.950 16.950 18.188 -1.238 RESID 26 (A): H 9.068 9.068 8.362 0.706 RESID 27 (S): N 113.809 113.809 113.020 0.789 RESID 27 (S): HA 4.182 4.182 4.443 -0.261 RESID 27 (S): CA 62.075 62.075 60.094 1.981 RESID 27 (S): CB 62.929 62.929 64.097 -1.167 RESID 27 (S): H 8.004 8.004 7.401 0.603 RESID 28 (A): N 124.782 124.782 125.650 -0.868 RESID 28 (A): HA 4.204 4.204 4.063 0.141 RESID 28 (A): CA 55.260 55.260 55.182 0.078 RESID 28 (A): CB 17.702 17.702 18.438 -0.736 RESID 28 (A): H 7.970 7.970 7.954 0.016 RESID 29 (L): N 117.907 117.907 117.732 0.175 RESID 29 (L): HA 3.824 3.824 3.843 -0.019 RESID 29 (L): CA 57.995 57.995 58.104 -0.109 RESID 29 (L): CB 42.526 42.526 41.374 1.152 RESID 29 (L): H 8.960 8.960 8.734 0.226 RESID 30 (S): N 112.859 112.859 112.267 0.592 RESID 30 (S): HA 4.076 4.076 4.068 0.008 RESID 30 (S): CA 61.998 61.998 60.832 1.166 RESID 30 (S): CB 63.012 63.012 62.939 0.073 RESID 30 (S): H 7.951 7.951 7.948 0.003 RESID 31 (T): N 109.820 109.820 115.927 -6.107 RESID 31 (T): HA 4.472 4.472 4.242 0.230 RESID 31 (T): CA 62.731 62.731 64.505 -1.774 RESID 31 (T): CB 69.362 69.362 69.155 0.207 RESID 31 (T): H 7.164 7.164 7.472 -0.308 RESID 32 (A): N 122.926 122.926 122.800 0.126 RESID 32 (A): HA 4.427 4.427 4.338 0.089 RESID 32 (A): CA 53.085 53.085 53.443 -0.358 RESID 32 (A): CB 20.626 20.626 19.775 0.851 RESID 32 (A): H 7.997 7.997 7.688 0.309 RESID 33 (V): N 116.339 116.339 118.087 -1.748 RESID 33 (V): HA 4.461 4.461 4.143 0.318 RESID 33 (V): CA 61.601 61.601 62.831 -1.230 RESID 33 (V): CB 32.629 32.629 31.807 0.822 RESID 33 (V): H 7.550 7.550 8.105 -0.555 RESID 34 (G): N 113.114 113.114 114.041 -0.927 RESID 34 (G): CA 45.269 45.269 45.880 -0.611 RESID 34 (G): H 7.886 7.886 8.553 -0.667 RESID 35 (R): N 120.709 120.709 120.424 0.285 RESID 35 (R): HA 4.383 4.383 4.313 0.070 RESID 35 (R): CA 57.900 57.900 56.888 1.012 RESID 35 (R): CB 29.872 29.872 29.821 0.051 RESID 35 (R): H 8.773 8.773 8.540 0.233 RESID 36 (N): N 114.578 114.578 116.744 -2.166 RESID 36 (N): HA 4.824 4.824 4.730 0.094 RESID 36 (N): CA 53.094 53.094 52.301 0.793 RESID 36 (N): CB 38.617 38.617 38.284 0.333 RESID 36 (N): H 8.628 8.628 7.990 0.638 RESID 37 (G): N 108.462 108.462 110.027 -1.565 RESID 37 (G): CA 44.717 44.717 45.778 -1.061 RESID 37 (G): H 7.880 7.880 7.978 -0.098 RESID 38 (V): N 121.761 121.761 120.617 1.144 RESID 38 (V): HA 4.377 4.377 4.256 0.121 RESID 38 (V): CA 61.066 61.066 61.517 -0.450 RESID 38 (V): CB 33.771 33.771 34.076 -0.305 RESID 38 (V): H 8.565 8.565 7.724 0.841 RESID 39 (D): N 127.585 127.585 128.131 -0.546 RESID 39 (D): HA 4.651 4.651 4.885 -0.234 RESID 39 (D): CA 53.845 53.845 52.912 0.933 RESID 39 (D): CB 41.429 41.429 40.747 0.682 RESID 39 (D): H 9.007 9.007 8.536 0.471 RESID 40 (V): N 129.021 129.021 126.473 2.548 RESID 40 (V): HA 3.495 3.495 3.798 -0.303 RESID 40 (V): CA 67.399 67.399 65.950 1.449 RESID 40 (V): CB 32.351 32.351 31.691 0.660 RESID 40 (V): H 8.632 8.632 8.521 0.111 RESID 41 (N): N 122.301 122.301 118.247 4.054 RESID 41 (N): HA 4.450 4.450 4.359 0.091 RESID 41 (N): CA 57.011 57.011 56.726 0.285 RESID 41 (N): CB 37.837 37.837 38.276 -0.439 RESID 41 (N): H 8.673 8.673 8.613 0.060 RESID 42 (A): N 124.313 124.313 122.607 1.706 RESID 42 (A): HA 4.198 4.198 4.258 -0.060 RESID 42 (A): CA 54.871 54.871 54.607 0.264 RESID 42 (A): CB 18.677 18.677 18.436 0.241 RESID 42 (A): H 8.420 8.420 7.477 0.943 RESID 43 (F): N 119.198 119.198 119.669 -0.471 RESID 43 (F): HA 4.483 4.483 4.206 0.277 RESID 43 (F): CA 58.167 58.167 59.090 -0.923 RESID 43 (F): CB 39.174 39.174 38.531 0.643 RESID 43 (F): H 8.611 8.611 8.806 -0.195 RESID 44 (T): N 116.700 116.700 114.201 2.499 RESID 44 (T): HA 4.349 4.349 3.764 0.585 RESID 44 (T): CA 68.443 68.443 65.658 2.785 RESID 44 (T): CB 68.248 68.248 68.347 -0.099 RESID 44 (T): H 8.881 8.881 8.737 0.144 RESID 45 (S): N 116.018 116.018 116.884 -0.866 RESID 45 (S): HA 4.117 4.117 4.187 -0.070 RESID 45 (S): CA 62.507 62.507 62.301 0.206 RESID 45 (S): CB 62.706 62.706 63.003 -0.297 RESID 45 (S): H 8.020 8.020 7.730 0.290 RESID 46 (G): N 108.460 108.460 108.939 -0.479 RESID 46 (G): CA 47.106 47.106 46.743 0.363 RESID 46 (G): H 7.871 7.871 7.707 0.164 RESID 47 (L): N 123.148 123.148 122.655 0.493 RESID 47 (L): HA 3.830 3.830 3.980 -0.150 RESID 47 (L): CA 58.340 58.340 57.322 1.018 RESID 47 (L): CB 42.432 42.432 41.408 1.024 RESID 47 (L): H 8.221 8.221 7.389 0.832 RESID 48 (R): N 118.694 118.694 118.990 -0.296 RESID 48 (R): HA 3.847 3.847 3.962 -0.115 RESID 48 (R): CA 60.238 60.238 59.784 0.454 RESID 48 (R): CB 30.345 30.345 29.764 0.581 RESID 48 (R): H 8.646 8.646 8.331 0.315 RESID 49 (A): N 122.114 122.114 120.555 1.559 RESID 49 (A): HA 4.159 4.159 4.271 -0.112 RESID 49 (A): CA 55.208 55.208 54.998 0.210 RESID 49 (A): CB 18.092 18.092 18.170 -0.078 RESID 49 (A): H 8.078 8.078 7.520 0.558 RESID 50 (T): N 115.708 115.708 116.546 -0.838 RESID 50 (T): HA 3.696 3.696 4.065 -0.369 RESID 50 (T): CA 67.692 67.692 66.117 1.575 RESID 50 (T): CB 68.599 68.599 68.564 0.035 RESID 50 (T): H 7.577 7.577 7.601 -0.024 RESID 51 (L): N 121.108 121.108 122.992 -1.884 RESID 51 (L): HA 3.791 3.791 4.114 -0.323 RESID 51 (L): CA 58.253 58.253 57.808 0.445 RESID 51 (L): CB 41.986 41.986 40.724 1.262 RESID 51 (L): H 8.014 8.014 8.795 -0.781 RESID 52 (S): N 115.122 115.122 113.910 1.212 RESID 52 (S): HA 4.154 4.154 4.122 0.032 RESID 52 (S): CA 61.765 61.765 61.388 0.377 RESID 52 (S): CB 62.901 62.901 62.839 0.062 RESID 52 (S): H 8.442 8.442 7.975 0.467 RESID 53 (N): N 119.438 119.438 119.414 0.024 RESID 53 (N): HA 4.640 4.640 4.577 0.063 RESID 53 (N): CA 55.993 55.993 55.810 0.183 RESID 53 (N): CB 39.508 39.508 38.802 0.706 RESID 53 (N): H 7.705 7.705 7.692 0.013 RESID 54 (L): N 120.042 120.042 120.954 -0.912 RESID 54 (L): HA 4.193 4.193 4.185 0.008 RESID 54 (L): CA 57.115 57.115 57.439 -0.324 RESID 54 (L): CB 42.989 42.989 41.924 1.065 RESID 54 (L): H 7.811 7.811 8.741 -0.930 RESID 55 (G): N 109.450 109.450 105.872 3.578 RESID 55 (G): CA 47.676 47.676 46.480 1.196 RESID 55 (G): H 8.074 8.074 8.282 -0.208 RESID 56 (D): N 121.016 121.016 117.734 3.282 RESID 56 (D): HA 4.757 4.757 4.834 -0.077 RESID 56 (D): CA 54.811 54.811 53.181 1.630 RESID 56 (D): CB 40.538 40.538 41.439 -0.901 RESID 56 (D): H 8.144 8.144 7.479 0.665 RESID 57 (S): N 113.978 113.978 114.883 -0.905 RESID 57 (S): HA 4.305 4.305 4.420 -0.115 RESID 57 (S): CA 60.031 60.031 60.349 -0.318 RESID 57 (S): CB 65.212 65.212 64.738 0.474 RESID 57 (S): H 7.742 7.742 7.919 -0.177 RESID 58 (G): N 110.315 110.315 107.738 2.577 RESID 58 (G): CA 45.690 45.690 44.980 0.710 RESID 58 (G): H 8.306 8.306 7.874 0.432 RESID 59 (M): N 120.024 120.024 116.886 3.138 RESID 59 (M): HA 4.416 4.416 4.860 -0.444 RESID 59 (M): CA 56.597 56.597 54.656 1.941 RESID 59 (M): CB 34.328 34.328 34.290 0.038 RESID 59 (M): H 7.686 7.686 7.306 0.380 RESID 60 (S): N 122.795 122.795 114.355 8.440 RESID 60 (S): HA 4.601 4.601 4.802 -0.201 RESID 60 (S): CA 57.598 57.598 55.039 2.558 RESID 60 (S): CB 62.511 62.511 65.080 -2.569 RESID 60 (S): H 9.088 9.088 8.294 0.794 RESID 61 (P): HA 4.215 4.215 4.491 -0.276 RESID 61 (P): CA 66.622 66.622 64.242 2.380 RESID 61 (P): CB 31.961 31.961 31.868 0.093 RESID 62 (N): N 113.170 113.170 116.867 -3.697 RESID 62 (N): HA 4.377 4.377 4.673 -0.296 RESID 62 (N): CA 56.416 56.416 54.773 1.643 RESID 62 (N): CB 38.004 38.004 39.924 -1.920 RESID 62 (N): H 8.389 8.389 8.401 -0.012 RESID 63 (E): N 120.222 120.222 120.538 -0.316 RESID 63 (E): HA 3.752 3.752 4.168 -0.416 RESID 63 (E): CA 59.668 59.668 58.439 1.229 RESID 63 (E): CB 37.837 37.837 29.142 8.695 RESID 63 (E): H 7.428 7.428 7.656 -0.228 RESID 64 (A): N 120.568 120.568 122.180 -1.612 RESID 64 (A): HA 4.076 4.076 4.062 0.014 RESID 64 (A): CA 54.820 54.820 55.411 -0.591 RESID 64 (A): CB 18.342 18.342 18.536 -0.194 RESID 64 (A): H 8.640 8.640 7.824 0.816 RESID 65 (K): N 115.104 115.104 116.692 -1.588 RESID 65 (K): HA 3.623 3.623 4.004 -0.381 RESID 65 (K): CA 60.876 60.876 59.171 1.705 RESID 65 (K): CB 32.852 32.852 32.174 0.678 RESID 65 (K): H 7.472 7.472 8.276 -0.804 RESID 66 (V): N 116.911 116.911 119.111 -2.200 RESID 66 (V): HA 3.551 3.551 4.000 -0.449 RESID 66 (V): CA 67.304 67.304 64.325 2.979 RESID 66 (V): CB 31.543 31.543 32.096 -0.553 RESID 66 (V): H 7.045 7.045 7.262 -0.217 RESID 67 (E): N 120.755 120.755 120.012 0.743 RESID 67 (E): HA 4.042 4.042 4.111 -0.069 RESID 67 (E): CA 58.409 58.409 59.971 -1.562 RESID 67 (E): CB 32.935 32.935 29.734 3.201 RESID 67 (E): H 8.439 8.439 8.576 -0.137 RESID 68 (V): N 119.280 119.280 116.952 2.328 RESID 68 (V): HA 3.355 3.355 3.749 -0.394 RESID 68 (V): CA 67.433 67.433 65.975 1.458 RESID 68 (V): CB 30.652 30.652 30.530 0.122 RESID 68 (V): H 8.473 8.473 8.067 0.406 RESID 69 (L): N 117.578 117.578 119.362 -1.784 RESID 69 (L): HA 3.958 3.958 3.980 -0.022 RESID 69 (L): CA 58.357 58.357 57.479 0.878 RESID 69 (L): CB 42.098 42.098 41.169 0.929 RESID 69 (L): H 7.292 7.292 7.551 -0.259 RESID 70 (L): N 118.482 118.482 118.741 -0.259 RESID 70 (L): HA 3.981 3.981 3.950 0.031 RESID 70 (L): CA 58.374 58.374 58.243 0.131 RESID 70 (L): CB 42.181 42.181 41.749 0.432 RESID 70 (L): H 8.237 8.237 7.543 0.694 RESID 71 (E): N 123.582 123.582 120.065 3.517 RESID 71 (E): HA 3.724 3.724 3.957 -0.233 RESID 71 (E): CA 61.083 61.083 59.551 1.532 RESID 71 (E): CB 37.308 37.308 29.591 7.717 RESID 71 (E): H 8.915 8.915 7.783 1.132 RESID 72 (A): N 123.321 123.321 122.259 1.062 RESID 72 (A): HA 4.064 4.064 4.178 -0.114 RESID 72 (A): CA 55.700 55.700 55.050 0.650 RESID 72 (A): CB 17.841 17.841 18.570 -0.729 RESID 72 (A): H 8.994 8.994 8.261 0.733 RESID 73 (L): N 118.574 118.574 119.109 -0.535 RESID 73 (L): HA 3.958 3.958 4.023 -0.065 RESID 73 (L): CA 58.236 58.236 57.654 0.582 RESID 73 (L): CB 42.348 42.348 42.116 0.232 RESID 73 (L): H 8.544 8.544 7.592 0.952 RESID 74 (T): N 115.785 115.785 115.950 -0.165 RESID 74 (T): HA 3.578 3.578 3.855 -0.277 RESID 74 (T): CA 68.727 68.727 67.331 1.396 RESID 74 (T): CB 67.691 67.691 68.532 -0.841 RESID 74 (T): H 8.137 8.137 8.254 -0.117 RESID 75 (A): N 123.543 123.543 122.835 0.708 RESID 75 (A): HA 3.696 3.696 4.047 -0.351 RESID 75 (A): CA 55.562 55.562 55.098 0.464 RESID 75 (A): CB 19.373 19.373 18.288 1.085 RESID 75 (A): H 8.585 8.585 7.691 0.894 RESID 76 (A): N 118.729 118.729 120.886 -2.157 RESID 76 (A): HA 3.774 3.774 4.036 -0.262 RESID 76 (A): CA 55.441 55.441 54.365 1.076 RESID 76 (A): CB 18.148 18.148 18.657 -0.509 RESID 76 (A): H 8.199 8.199 7.217 0.982 RESID 77 (L): N 117.321 117.321 119.140 -1.819 RESID 77 (L): HA 3.875 3.875 3.842 0.033 RESID 77 (L): CA 58.202 58.202 57.705 0.497 RESID 77 (L): CB 40.622 40.622 41.774 -1.152 RESID 77 (L): H 8.265 8.265 8.763 -0.498 RESID 78 (Q): N 121.687 121.687 117.965 3.722 RESID 78 (Q): HA 3.813 3.813 4.068 -0.255 RESID 78 (Q): CA 58.633 58.633 58.163 0.470 RESID 78 (Q): CB 32.439 32.439 28.093 4.346 RESID 78 (Q): H 8.776 8.776 8.051 0.725 RESID 79 (L): N 120.042 120.042 120.563 -0.521 RESID 79 (L): HA 4.008 4.008 4.189 -0.181 RESID 79 (L): CA 57.736 57.736 57.272 0.464 RESID 79 (L): CB 42.543 42.543 42.141 0.402 RESID 79 (L): H 7.990 7.990 7.333 0.657 RESID 80 (L): N 122.157 122.157 120.291 1.866 RESID 80 (L): HA 3.824 3.824 4.022 -0.198 RESID 80 (L): CA 58.089 58.089 57.357 0.732 RESID 80 (L): CB 42.404 42.404 40.133 2.271 RESID 80 (L): H 8.454 8.454 8.607 -0.153 RESID 81 (S): N 114.179 114.179 113.765 0.414 RESID 81 (S): HA 3.897 3.897 4.247 -0.350 RESID 81 (S): CA 61.756 61.756 60.405 1.351 RESID 81 (S): CB 63.486 63.486 62.892 0.594 RESID 81 (S): H 8.006 8.006 8.300 -0.294 RESID 82 (S): N 113.392 113.392 114.737 -1.345 RESID 82 (S): HA 4.718 4.718 4.685 0.033 RESID 82 (S): CA 57.718 57.718 57.717 0.001 RESID 82 (S): CB 64.377 64.377 63.700 0.677 RESID 82 (S): H 7.160 7.160 7.969 -0.809 RESID 83 (S): N 117.607 117.607 117.907 -0.300 RESID 83 (S): HA 4.885 4.885 4.712 0.173 RESID 83 (S): CA 59.263 59.263 57.899 1.364 RESID 83 (S): CB 65.352 65.352 64.963 0.388 RESID 83 (S): H 7.369 7.369 7.853 -0.484 RESID 84 (T): N 117.656 117.656 114.397 3.259 RESID 84 (T): HA 4.545 4.545 4.431 0.114 RESID 84 (T): CA 62.006 62.006 62.225 -0.219 RESID 84 (T): CB 69.724 69.724 69.284 0.440 RESID 84 (T): H 8.488 8.488 8.276 0.212 RESID 85 (L): N 130.429 130.429 119.675 10.754 RESID 85 (L): HA 4.288 4.288 4.109 0.179 RESID 85 (L): CA 56.295 56.295 55.258 1.036 RESID 85 (L): CB 42.390 42.390 40.420 1.970 RESID 85 (L): H 8.878 8.878 7.693 1.185 RESID 86 (G): N 112.150 112.150 107.205 4.945 RESID 86 (G): CA 43.802 43.802 45.602 -1.800 RESID 86 (G): H 7.901 7.901 8.891 -0.990 RESID 87 (A): N 122.559 122.559 122.420 0.139 RESID 87 (A): HA 4.284 4.284 4.484 -0.200 RESID 87 (A): CA 51.955 51.955 52.112 -0.157 RESID 87 (A): CB 19.345 19.345 19.709 -0.364 RESID 87 (A): H 8.113 8.113 7.597 0.516 RESID 88 (V): N 122.375 122.375 117.897 4.478 RESID 88 (V): HA 3.807 3.807 4.281 -0.474 RESID 88 (V): CA 62.964 62.964 62.677 0.287 RESID 88 (V): CB 32.629 32.629 32.798 -0.169 RESID 88 (V): H 8.447 8.447 8.320 0.127 RESID 89 (D): N 127.408 127.408 119.441 7.967 RESID 89 (D): HA 4.858 4.858 4.479 0.379 RESID 89 (D): CA 52.602 52.602 54.752 -2.150 RESID 89 (D): CB 40.817 40.817 39.794 1.023 RESID 89 (D): H 8.570 8.570 8.446 0.124 RESID 90 (T): N 116.481 116.481 109.857 6.624 RESID 90 (T): HA 3.953 3.953 4.104 -0.151 RESID 90 (T): CA 63.879 63.879 64.165 -0.286 RESID 90 (T): CB 68.833 68.833 69.073 -0.240 RESID 90 (T): H 8.539 8.539 8.310 0.229 RESID 91 (T): N 114.681 114.681 115.763 -1.082 RESID 91 (T): HA 4.182 4.182 4.285 -0.103 RESID 91 (T): CA 64.750 64.750 64.146 0.604 RESID 91 (T): CB 69.055 69.055 68.695 0.360 RESID 91 (T): H 8.335 8.335 7.952 0.383 RESID 92 (S): N 114.236 114.236 116.756 -2.520 RESID 92 (S): HA 4.668 4.668 4.647 0.021 RESID 92 (S): CA 58.460 58.460 58.364 0.096 RESID 92 (S): CB 64.433 64.433 63.608 0.826 RESID 92 (S): H 7.642 7.642 7.618 0.024 RESID 93 (I): N 122.128 122.128 123.193 -1.065 RESID 93 (I): HA 3.813 3.813 3.762 0.051 RESID 93 (I): CA 65.130 65.130 65.234 -0.103 RESID 93 (I): CB 38.199 38.199 37.277 0.922 RESID 93 (I): H 7.276 7.276 7.189 0.087 RESID 94 (G): N 108.426 108.426 107.211 1.215 RESID 94 (G): CA 46.999 46.999 47.184 -0.184 RESID 94 (G): H 8.756 8.756 8.680 0.076 RESID 95 (L): N 123.674 123.674 122.695 0.979 RESID 95 (L): HA 4.282 4.282 4.148 0.134 RESID 95 (L): CA 58.029 58.029 57.690 0.339 RESID 95 (L): CB 41.262 41.262 41.588 -0.326 RESID 95 (L): H 7.568 7.568 7.567 0.001 RESID 96 (T): N 119.717 119.717 116.177 3.540 RESID 96 (T): HA 3.837 3.837 3.881 -0.044 RESID 96 (T): CA 66.683 66.683 67.574 -0.891 RESID 96 (T): CB 67.969 67.969 68.484 -0.515 RESID 96 (T): H 8.430 8.430 8.506 -0.076 RESID 97 (S): N 117.285 117.285 116.476 0.809 RESID 97 (S): HA 4.094 4.094 4.127 -0.033 RESID 97 (S): CA 62.507 62.507 61.258 1.249 RESID 97 (S): CB 62.845 62.845 63.180 -0.335 RESID 97 (S): H 9.000 9.000 8.783 0.217 RESID 98 (N): N 121.846 121.846 119.625 2.221 RESID 98 (N): HA 4.388 4.388 4.633 -0.245 RESID 98 (N): CA 56.882 56.882 55.543 1.339 RESID 98 (N): CB 38.834 38.834 38.675 0.159 RESID 98 (N): H 7.939 7.939 7.747 0.192 RESID 99 (S): N 117.585 117.585 117.189 0.396 RESID 99 (S): HA 4.204 4.204 4.266 -0.062 RESID 99 (S): CA 62.886 62.886 62.777 0.109 RESID 99 (S): CB 62.984 62.984 63.428 -0.444 RESID 99 (S): H 8.370 8.370 8.137 0.233 RESID 100 (V): N 121.524 121.524 119.236 2.288 RESID 100 (V): HA 3.551 3.551 3.870 -0.319 RESID 100 (V): CA 67.951 67.951 67.081 0.870 RESID 100 (V): CB 31.654 31.654 31.464 0.190 RESID 100 (V): H 8.565 8.565 8.519 0.046 RESID 101 (S): N 113.005 113.005 115.832 -2.827 RESID 101 (S): HA 3.875 3.875 4.132 -0.257 RESID 101 (S): CA 62.326 62.326 61.854 0.472 RESID 101 (S): CB 63.263 63.263 62.804 0.459 RESID 101 (S): H 8.272 8.272 7.787 0.485 RESID 102 (K): N 119.357 119.357 121.423 -2.066 RESID 102 (K): HA 4.020 4.020 4.110 -0.090 RESID 102 (K): CA 59.599 59.599 59.060 0.539 RESID 102 (K): CB 33.143 33.143 32.431 0.713 RESID 102 (K): H 7.953 7.953 7.703 0.250 RESID 103 (A): N 120.882 120.882 122.776 -1.894 RESID 103 (A): HA 4.243 4.243 3.988 0.255 RESID 103 (A): CA 54.587 54.587 54.883 -0.296 RESID 103 (A): CB 20.626 20.626 18.266 2.360 RESID 103 (A): H 8.049 8.049 8.279 -0.230 RESID 104 (V): N 116.191 116.191 118.689 -2.498 RESID 104 (V): HA 3.249 3.249 3.369 -0.120 RESID 104 (V): CA 67.114 67.114 66.757 0.357 RESID 104 (V): CB 31.014 31.014 31.783 -0.769 RESID 104 (V): H 8.572 8.572 8.110 0.462 RESID 105 (A): N 121.884 121.884 120.485 1.399 RESID 105 (A): HA 3.891 3.891 4.215 -0.324 RESID 105 (A): CA 55.303 55.303 54.395 0.909 RESID 105 (A): CB 18.482 18.482 18.347 0.135 RESID 105 (A): H 8.347 8.347 7.742 0.605 RESID 106 (Q): N 113.657 113.657 118.467 -4.810 RESID 106 (Q): HA 4.031 4.031 4.120 -0.089 RESID 106 (Q): CA 58.348 58.348 58.282 0.065 RESID 106 (Q): CB 35.247 35.247 28.916 6.331 RESID 106 (Q): H 7.838 7.838 7.825 0.013 RESID 107 (A): N 117.818 117.818 120.917 -3.099 RESID 107 (A): HA 4.254 4.254 4.337 -0.083 RESID 107 (A): CA 54.155 54.155 53.854 0.301 RESID 107 (A): CB 22.158 22.158 18.971 3.187 RESID 107 (A): H 8.145 8.145 7.724 0.421 RESID 108 (L): N 113.428 113.428 118.538 -5.110 RESID 108 (L): HA 4.422 4.422 4.214 0.208 RESID 108 (L): CA 54.405 54.405 55.959 -1.554 RESID 108 (L): CB 42.655 42.655 42.373 0.282 RESID 108 (L): H 8.341 8.341 7.995 0.346 N HA C CA CB H RESID 3 (F): 1.807 -0.273 ----- 2.345 0.336 -0.115 RESID 4 (G): -1.714 ----- ----- 0.374 ----- 0.322 RESID 5 (L): 1.627 -0.168 ----- 0.167 0.186 0.262 RESID 6 (V): 3.156 -0.139 ----- 0.485 1.115 0.017 RESID 7 (L): 2.876 0.059 ----- 0.517 0.479 0.704 RESID 8 (N): -1.470 0.094 ----- -0.592 -0.207 0.039 RESID 9 (S): -0.906 0.088 ----- -0.767 0.588 -0.559 RESID 10 (P): ----- -0.014 ----- 0.205 -0.022 ----- RESID 11 (N): 0.900 0.204 ----- 0.843 2.335 0.256 RESID 12 (G): 12.997 ----- ----- -1.271 ----- -0.292 RESID 13 (L): 4.264 -0.767 ----- 3.084 1.145 0.927 RESID 14 (R): -5.879 0.112 ----- -0.737 -0.284 -0.017 RESID 15 (S): 4.494 0.027 ----- 0.132 1.222 0.541 RESID 16 (P): ----- 0.055 ----- 0.360 -0.176 ----- RESID 17 (Q): -0.401 0.026 ----- 0.586 0.656 -0.112 RESID 18 (A): -0.220 -0.209 ----- 0.542 1.031 0.154 RESID 19 (K): -2.210 -0.268 ----- 1.449 -0.677 -0.104 RESID 20 (A): -2.261 0.151 ----- -0.108 -0.142 -0.254 RESID 21 (R): -0.773 0.012 ----- 1.295 1.782 -0.057 RESID 22 (I): 2.565 -0.116 ----- 0.626 0.460 1.266 RESID 23 (N): 0.863 -0.057 ----- 0.366 0.701 0.401 RESID 24 (N): -1.089 0.012 ----- 0.590 -0.127 0.255 RESID 25 (L): 1.497 -0.002 ----- -0.289 1.157 0.575 RESID 26 (A): 2.928 -0.363 ----- 0.953 -1.238 0.706 RESID 27 (S): 0.789 -0.261 ----- 1.981 -1.167 0.603 RESID 28 (A): -0.868 0.141 ----- 0.078 -0.736 0.016 RESID 29 (L): 0.175 -0.019 ----- -0.109 1.152 0.226 RESID 30 (S): 0.592 0.008 ----- 1.166 0.073 0.003 RESID 31 (T): -6.107 0.230 ----- -1.774 0.207 -0.308 RESID 32 (A): 0.126 0.089 ----- -0.358 0.851 0.309 RESID 33 (V): -1.748 0.318 ----- -1.230 0.822 -0.555 RESID 34 (G): -0.927 ----- ----- -0.611 ----- -0.667 RESID 35 (R): 0.285 0.070 ----- 1.012 0.051 0.233 RESID 36 (N): -2.166 0.094 ----- 0.793 0.333 0.638 RESID 37 (G): -1.565 ----- ----- -1.061 ----- -0.098 RESID 38 (V): 1.144 0.121 ----- -0.450 -0.305 0.841 RESID 39 (D): -0.546 -0.234 ----- 0.933 0.682 0.471 RESID 40 (V): 2.548 -0.303 ----- 1.449 0.660 0.111 RESID 41 (N): 4.054 0.091 ----- 0.285 -0.439 0.060 RESID 42 (A): 1.706 -0.060 ----- 0.264 0.241 0.943 RESID 43 (F): -0.471 0.277 ----- -0.923 0.643 -0.195 RESID 44 (T): 2.499 0.585 ----- 2.785 -0.099 0.144 RESID 45 (S): -0.866 -0.070 ----- 0.206 -0.297 0.290 RESID 46 (G): -0.479 ----- ----- 0.363 ----- 0.164 RESID 47 (L): 0.493 -0.150 ----- 1.018 1.024 0.832 RESID 48 (R): -0.296 -0.115 ----- 0.454 0.581 0.315 RESID 49 (A): 1.559 -0.112 ----- 0.210 -0.078 0.558 RESID 50 (T): -0.838 -0.369 ----- 1.575 0.035 -0.024 RESID 51 (L): -1.884 -0.323 ----- 0.445 1.262 -0.781 RESID 52 (S): 1.212 0.032 ----- 0.377 0.062 0.467 RESID 53 (N): 0.024 0.063 ----- 0.183 0.706 0.013 RESID 54 (L): -0.912 0.008 ----- -0.324 1.065 -0.930 RESID 55 (G): 3.578 ----- ----- 1.196 ----- -0.208 RESID 56 (D): 3.282 -0.077 ----- 1.630 -0.901 0.665 RESID 57 (S): -0.905 -0.115 ----- -0.318 0.474 -0.177 RESID 58 (G): 2.577 ----- ----- 0.710 ----- 0.432 RESID 59 (M): 3.138 -0.444 ----- 1.941 0.038 0.380 RESID 60 (S): 8.440 -0.201 ----- 2.558 -2.569 0.794 RESID 61 (P): ----- -0.276 ----- 2.380 0.093 ----- RESID 62 (N): -3.697 -0.296 ----- 1.643 -1.920 -0.012 RESID 63 (E): -0.316 -0.416 ----- 1.229 8.695 -0.228 RESID 64 (A): -1.612 0.014 ----- -0.591 -0.194 0.816 RESID 65 (K): -1.588 -0.381 ----- 1.705 0.678 -0.804 RESID 66 (V): -2.200 -0.449 ----- 2.979 -0.553 -0.217 RESID 67 (E): 0.743 -0.069 ----- -1.562 3.201 -0.137 RESID 68 (V): 2.328 -0.394 ----- 1.458 0.122 0.406 RESID 69 (L): -1.784 -0.022 ----- 0.878 0.929 -0.259 RESID 70 (L): -0.259 0.031 ----- 0.131 0.432 0.694 RESID 71 (E): 3.517 -0.233 ----- 1.532 7.717 1.132 RESID 72 (A): 1.062 -0.114 ----- 0.650 -0.729 0.733 RESID 73 (L): -0.535 -0.065 ----- 0.582 0.232 0.952 RESID 74 (T): -0.165 -0.277 ----- 1.396 -0.841 -0.117 RESID 75 (A): 0.708 -0.351 ----- 0.464 1.085 0.894 RESID 76 (A): -2.157 -0.262 ----- 1.076 -0.509 0.982 RESID 77 (L): -1.819 0.033 ----- 0.497 -1.152 -0.498 RESID 78 (Q): 3.722 -0.255 ----- 0.470 4.346 0.725 RESID 79 (L): -0.521 -0.181 ----- 0.464 0.402 0.657 RESID 80 (L): 1.866 -0.198 ----- 0.732 2.271 -0.153 RESID 81 (S): 0.414 -0.350 ----- 1.351 0.594 -0.294 RESID 82 (S): -1.345 0.033 ----- 0.001 0.677 -0.809 RESID 83 (S): -0.300 0.173 ----- 1.364 0.388 -0.484 RESID 84 (T): 3.259 0.114 ----- -0.219 0.440 0.212 RESID 85 (L): 10.754 0.179 ----- 1.036 1.970 1.185 RESID 86 (G): 4.945 ----- ----- -1.800 ----- -0.990 RESID 87 (A): 0.139 -0.200 ----- -0.157 -0.364 0.516 RESID 88 (V): 4.478 -0.474 ----- 0.287 -0.169 0.127 RESID 89 (D): 7.967 0.379 ----- -2.150 1.023 0.124 RESID 90 (T): 6.624 -0.151 ----- -0.286 -0.240 0.229 RESID 91 (T): -1.082 -0.103 ----- 0.604 0.360 0.383 RESID 92 (S): -2.520 0.021 ----- 0.096 0.826 0.024 RESID 93 (I): -1.065 0.051 ----- -0.103 0.922 0.087 RESID 94 (G): 1.215 ----- ----- -0.184 ----- 0.076 RESID 95 (L): 0.979 0.134 ----- 0.339 -0.326 0.001 RESID 96 (T): 3.540 -0.044 ----- -0.891 -0.515 -0.076 RESID 97 (S): 0.809 -0.033 ----- 1.249 -0.335 0.217 RESID 98 (N): 2.221 -0.245 ----- 1.339 0.159 0.192 RESID 99 (S): 0.396 -0.062 ----- 0.109 -0.444 0.233 RESID 100 (V): 2.288 -0.319 ----- 0.870 0.190 0.046 RESID 101 (S): -2.827 -0.257 ----- 0.472 0.459 0.485 RESID 102 (K): -2.066 -0.090 ----- 0.539 0.713 0.250 RESID 103 (A): -1.894 0.255 ----- -0.296 2.360 -0.230 RESID 104 (V): -2.498 -0.120 ----- 0.357 -0.769 0.462 RESID 105 (A): 1.399 -0.324 ----- 0.909 0.135 0.605 RESID 106 (Q): -4.810 -0.089 ----- 0.065 6.331 0.013 RESID 107 (A): -3.099 -0.083 ----- 0.301 3.187 0.421 RESID 108 (L): -5.110 0.208 ----- -1.554 0.282 0.346 DATA CS_STAT_INFO N RMS: 3.071 ppm Count: 104 Average Difference: -0.594 +/- 3.028 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 115 Average Difference: 0.065 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 107 Average Difference: -0.468 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 1.700 ppm Count: 98 Average Difference: -0.576 +/- 1.608 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 104 Average Difference: -0.194 +/- 0.472 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 116.418 0.694 RESID 2 (S): HA 4.500 4.500 4.221 0.279 RESID 2 (S): CA 58.547 58.547 57.903 0.644 RESID 2 (S): CB 63.820 63.820 64.176 -0.356 RESID 2 (S): H 8.748 8.748 8.118 0.630 RESID 3 (F): N 123.783 123.783 122.060 1.723 RESID 3 (F): HA 4.221 4.221 4.502 -0.281 RESID 3 (F): CA 61.091 61.091 59.053 2.038 RESID 3 (F): CB 38.867 38.867 38.805 0.062 RESID 3 (F): H 8.398 8.398 8.812 -0.414 RESID 4 (G): N 106.435 106.435 107.801 -1.366 RESID 4 (G): CA 47.219 47.219 46.805 0.414 RESID 4 (G): H 8.699 8.699 8.423 0.276 RESID 5 (L): N 121.041 121.041 119.217 1.824 RESID 5 (L): HA 4.131 4.131 4.291 -0.160 RESID 5 (L): CA 57.606 57.606 57.473 0.133 RESID 5 (L): CB 41.791 41.791 41.645 0.146 RESID 5 (L): H 7.590 7.590 7.346 0.244 RESID 6 (V): N 118.980 118.980 115.227 3.753 RESID 6 (V): HA 3.701 3.701 3.896 -0.195 RESID 6 (V): CA 65.768 65.768 65.067 0.701 RESID 6 (V): CB 32.323 32.323 31.332 0.991 RESID 6 (V): H 7.630 7.630 7.557 0.073 RESID 7 (L): N 120.127 120.127 117.482 2.645 RESID 7 (L): HA 4.260 4.260 4.212 0.048 RESID 7 (L): CA 57.071 57.071 56.406 0.665 RESID 7 (L): CB 41.791 41.791 41.369 0.422 RESID 7 (L): H 8.171 8.171 7.488 0.683 RESID 8 (N): N 114.592 114.592 115.345 -0.753 RESID 8 (N): HA 4.824 4.824 4.774 0.050 RESID 8 (N): CA 52.723 52.723 52.807 -0.084 RESID 8 (N): CB 39.341 39.341 39.498 -0.157 RESID 8 (N): H 7.602 7.602 7.568 0.034 RESID 9 (S): N 116.029 116.029 116.791 -0.762 RESID 9 (S): HA 4.690 4.690 4.609 0.081 RESID 9 (S): CA 56.675 56.675 57.114 -0.439 RESID 9 (S): CB 64.210 64.210 63.611 0.599 RESID 9 (S): H 7.186 7.186 7.734 -0.548 RESID 10 (P): HA 4.439 4.439 4.455 -0.016 RESID 10 (P): CA 64.707 64.707 64.465 0.242 RESID 10 (P): CB 32.044 32.044 32.062 -0.018 RESID 11 (N): N 114.702 114.702 113.778 0.924 RESID 11 (N): HA 5.059 5.059 4.843 0.216 RESID 11 (N): CA 52.766 52.766 52.003 0.763 RESID 11 (N): CB 40.287 40.287 38.095 2.192 RESID 11 (N): H 8.150 8.150 7.953 0.197 RESID 12 (G): N 122.938 122.938 109.024 13.914 RESID 12 (G): CA 44.121 44.121 45.158 -1.037 RESID 12 (G): H 7.324 7.324 7.658 -0.334 RESID 13 (L): N 124.662 124.662 119.978 4.684 RESID 13 (L): HA 3.729 3.729 4.423 -0.694 RESID 13 (L): CA 58.020 58.020 55.493 2.527 RESID 13 (L): CB 43.685 43.685 42.050 1.635 RESID 13 (L): H 9.253 9.253 8.397 0.856 RESID 14 (R): N 113.071 113.071 118.826 -5.755 RESID 14 (R): HA 4.288 4.288 4.177 0.111 RESID 14 (R): CA 56.390 56.390 57.032 -0.642 RESID 14 (R): CB 30.039 30.039 30.299 -0.260 RESID 14 (R): H 8.168 8.168 8.226 -0.058 RESID 15 (S): N 118.055 118.055 113.531 4.524 RESID 15 (S): HA 4.690 4.690 4.667 0.023 RESID 15 (S): CA 57.520 57.520 57.313 0.207 RESID 15 (S): CB 65.463 65.463 64.272 1.191 RESID 15 (S): H 8.264 8.264 7.703 0.561 RESID 16 (P): HA 4.377 4.377 4.314 0.063 RESID 16 (P): CA 65.354 65.354 64.960 0.394 RESID 16 (P): CB 31.766 31.766 31.941 -0.175 RESID 17 (Q): N 117.374 117.374 117.523 -0.149 RESID 17 (Q): HA 4.115 4.115 4.072 0.043 RESID 17 (Q): CA 59.271 59.271 58.734 0.537 RESID 17 (Q): CB 27.894 27.894 27.274 0.620 RESID 17 (Q): H 8.661 8.661 8.768 -0.107 RESID 18 (A): N 122.904 122.904 122.873 0.031 RESID 18 (A): HA 3.869 3.869 4.055 -0.186 RESID 18 (A): CA 55.389 55.389 54.804 0.585 RESID 18 (A): CB 19.317 19.317 18.297 1.020 RESID 18 (A): H 7.785 7.785 7.568 0.217 RESID 19 (K): N 116.947 116.947 119.190 -2.243 RESID 19 (K): HA 3.752 3.752 3.995 -0.243 RESID 19 (K): CA 60.730 60.730 59.319 1.411 RESID 19 (K): CB 31.599 31.599 32.208 -0.609 RESID 19 (K): H 7.410 7.410 7.502 -0.092 RESID 20 (A): N 119.887 119.887 121.895 -2.008 RESID 20 (A): HA 4.171 4.171 4.019 0.152 RESID 20 (A): CA 55.009 55.009 54.984 0.025 RESID 20 (A): CB 18.287 18.287 18.494 -0.207 RESID 20 (A): H 7.362 7.362 7.499 -0.137 RESID 21 (R): N 118.182 118.182 118.765 -0.583 RESID 21 (R): HA 4.048 4.048 3.990 0.058 RESID 21 (R): CA 60.592 60.592 59.254 1.338 RESID 21 (R): CB 32.016 32.016 30.240 1.776 RESID 21 (R): H 7.502 7.502 7.534 -0.032 RESID 22 (I): N 122.484 122.484 119.753 2.731 RESID 22 (I): HA 3.545 3.545 3.677 -0.132 RESID 22 (I): CA 66.010 66.010 65.186 0.824 RESID 22 (I): CB 38.004 38.004 37.508 0.496 RESID 22 (I): H 9.258 9.258 8.212 1.046 RESID 23 (N): N 119.721 119.721 119.089 0.632 RESID 23 (N): HA 4.277 4.277 4.323 -0.046 RESID 23 (N): CA 57.158 57.158 56.752 0.406 RESID 23 (N): CB 38.951 38.951 38.375 0.576 RESID 23 (N): H 8.395 8.395 7.890 0.505 RESID 24 (N): N 117.554 117.554 118.318 -0.764 RESID 24 (N): HA 4.495 4.495 4.467 0.028 RESID 24 (N): CA 56.459 56.459 55.806 0.653 RESID 24 (N): CB 37.954 37.954 38.179 -0.225 RESID 24 (N): H 8.002 8.002 7.668 0.334 RESID 25 (L): N 123.367 123.367 121.938 1.429 RESID 25 (L): HA 4.154 4.154 4.042 0.112 RESID 25 (L): CA 57.917 57.917 58.377 -0.460 RESID 25 (L): CB 42.933 42.933 41.853 1.080 RESID 25 (L): H 8.235 8.235 7.559 0.676 RESID 26 (A): N 123.137 123.137 119.895 3.242 RESID 26 (A): HA 3.869 3.869 4.058 -0.189 RESID 26 (A): CA 55.708 55.708 54.796 0.912 RESID 26 (A): CB 16.950 16.950 18.151 -1.201 RESID 26 (A): H 9.068 9.068 8.427 0.641 RESID 27 (S): N 113.809 113.809 114.102 -0.293 RESID 27 (S): HA 4.182 4.182 4.423 -0.241 RESID 27 (S): CA 62.075 62.075 60.085 1.990 RESID 27 (S): CB 62.929 62.929 63.884 -0.955 RESID 27 (S): H 8.004 8.004 7.407 0.597 RESID 28 (A): N 124.782 124.782 125.747 -0.965 RESID 28 (A): HA 4.204 4.204 4.135 0.069 RESID 28 (A): CA 55.260 55.260 55.145 0.115 RESID 28 (A): CB 17.702 17.702 18.341 -0.639 RESID 28 (A): H 7.970 7.970 7.831 0.139 RESID 29 (L): N 117.907 117.907 117.356 0.551 RESID 29 (L): HA 3.824 3.824 4.015 -0.191 RESID 29 (L): CA 57.995 57.995 58.093 -0.098 RESID 29 (L): CB 42.526 42.526 41.432 1.094 RESID 29 (L): H 8.960 8.960 8.819 0.141 RESID 30 (S): N 112.859 112.859 113.290 -0.431 RESID 30 (S): HA 4.076 4.076 4.121 -0.045 RESID 30 (S): CA 61.998 61.998 61.192 0.806 RESID 30 (S): CB 63.012 63.012 63.076 -0.064 RESID 30 (S): H 7.951 7.951 8.004 -0.053 RESID 31 (T): N 109.820 109.820 114.509 -4.689 RESID 31 (T): HA 4.472 4.472 4.273 0.199 RESID 31 (T): CA 62.731 62.731 64.181 -1.450 RESID 31 (T): CB 69.362 69.362 69.270 0.092 RESID 31 (T): H 7.164 7.164 7.656 -0.492 RESID 32 (A): N 122.926 122.926 123.183 -0.257 RESID 32 (A): HA 4.427 4.427 4.341 0.086 RESID 32 (A): CA 53.085 53.085 53.627 -0.542 RESID 32 (A): CB 20.626 20.626 19.605 1.021 RESID 32 (A): H 7.997 7.997 7.727 0.270 RESID 33 (V): N 116.339 116.339 118.166 -1.827 RESID 33 (V): HA 4.461 4.461 4.184 0.277 RESID 33 (V): CA 61.601 61.601 63.061 -1.460 RESID 33 (V): CB 32.629 32.629 31.849 0.780 RESID 33 (V): H 7.550 7.550 8.129 -0.579 RESID 34 (G): N 113.114 113.114 114.052 -0.938 RESID 34 (G): CA 45.269 45.269 45.909 -0.640 RESID 34 (G): H 7.886 7.886 8.577 -0.691 RESID 35 (R): N 120.709 120.709 120.324 0.385 RESID 35 (R): HA 4.383 4.383 4.327 0.056 RESID 35 (R): CA 57.900 57.900 57.087 0.813 RESID 35 (R): CB 29.872 29.872 29.713 0.159 RESID 35 (R): H 8.773 8.773 8.498 0.275 RESID 36 (N): N 114.578 114.578 116.709 -2.131 RESID 36 (N): HA 4.824 4.824 4.728 0.096 RESID 36 (N): CA 53.094 53.094 52.329 0.765 RESID 36 (N): CB 38.617 38.617 38.338 0.279 RESID 36 (N): H 8.628 8.628 8.024 0.604 RESID 37 (G): N 108.462 108.462 109.916 -1.454 RESID 37 (G): CA 44.717 44.717 45.751 -1.034 RESID 37 (G): H 7.880 7.880 7.990 -0.110 RESID 38 (V): N 121.761 121.761 120.487 1.274 RESID 38 (V): HA 4.377 4.377 4.309 0.068 RESID 38 (V): CA 61.066 61.066 61.563 -0.497 RESID 38 (V): CB 33.771 33.771 34.164 -0.393 RESID 38 (V): H 8.565 8.565 7.684 0.881 RESID 39 (D): N 127.585 127.585 128.243 -0.658 RESID 39 (D): HA 4.651 4.651 4.852 -0.201 RESID 39 (D): CA 53.845 53.845 53.189 0.656 RESID 39 (D): CB 41.429 41.429 40.944 0.485 RESID 39 (D): H 9.007 9.007 8.578 0.429 RESID 40 (V): N 129.021 129.021 125.951 3.070 RESID 40 (V): HA 3.495 3.495 3.723 -0.228 RESID 40 (V): CA 67.399 67.399 65.706 1.693 RESID 40 (V): CB 32.351 32.351 31.651 0.700 RESID 40 (V): H 8.632 8.632 8.367 0.265 RESID 41 (N): N 122.301 122.301 117.819 4.482 RESID 41 (N): HA 4.450 4.450 4.397 0.053 RESID 41 (N): CA 57.011 57.011 56.561 0.450 RESID 41 (N): CB 37.837 37.837 38.149 -0.312 RESID 41 (N): H 8.673 8.673 8.505 0.168 RESID 42 (A): N 124.313 124.313 122.436 1.877 RESID 42 (A): HA 4.198 4.198 4.205 -0.007 RESID 42 (A): CA 54.871 54.871 54.584 0.287 RESID 42 (A): CB 18.677 18.677 18.527 0.149 RESID 42 (A): H 8.420 8.420 7.643 0.777 RESID 43 (F): N 119.198 119.198 119.440 -0.242 RESID 43 (F): HA 4.483 4.483 4.146 0.337 RESID 43 (F): CA 58.167 58.167 61.559 -3.392 RESID 43 (F): CB 39.174 39.174 39.155 0.019 RESID 43 (F): H 8.611 8.611 8.803 -0.192 RESID 44 (T): N 116.700 116.700 114.311 2.389 RESID 44 (T): HA 4.349 4.349 4.084 0.265 RESID 44 (T): CA 68.443 68.443 65.908 2.535 RESID 44 (T): CB 68.248 68.248 68.526 -0.278 RESID 44 (T): H 8.881 8.881 8.909 -0.028 RESID 45 (S): N 116.018 116.018 116.287 -0.269 RESID 45 (S): HA 4.117 4.117 4.213 -0.096 RESID 45 (S): CA 62.507 62.507 62.236 0.271 RESID 45 (S): CB 62.706 62.706 63.002 -0.296 RESID 45 (S): H 8.020 8.020 7.763 0.257 RESID 46 (G): N 108.460 108.460 109.107 -0.647 RESID 46 (G): CA 47.106 47.106 46.637 0.469 RESID 46 (G): H 7.871 7.871 7.457 0.414 RESID 47 (L): N 123.148 123.148 123.083 0.065 RESID 47 (L): HA 3.830 3.830 3.997 -0.167 RESID 47 (L): CA 58.340 58.340 57.201 1.139 RESID 47 (L): CB 42.432 42.432 41.437 0.995 RESID 47 (L): H 8.221 8.221 7.427 0.794 RESID 48 (R): N 118.694 118.694 119.153 -0.459 RESID 48 (R): HA 3.847 3.847 3.967 -0.120 RESID 48 (R): CA 60.238 60.238 59.996 0.242 RESID 48 (R): CB 30.345 30.345 29.756 0.589 RESID 48 (R): H 8.646 8.646 8.161 0.485 RESID 49 (A): N 122.114 122.114 120.136 1.978 RESID 49 (A): HA 4.159 4.159 4.285 -0.126 RESID 49 (A): CA 55.208 55.208 54.848 0.360 RESID 49 (A): CB 18.092 18.092 18.163 -0.071 RESID 49 (A): H 8.078 8.078 7.559 0.519 RESID 50 (T): N 115.708 115.708 116.938 -1.230 RESID 50 (T): HA 3.696 3.696 3.974 -0.278 RESID 50 (T): CA 67.692 67.692 67.789 -0.097 RESID 50 (T): CB 68.599 68.599 68.706 -0.107 RESID 50 (T): H 7.577 7.577 7.887 -0.310 RESID 51 (L): N 121.108 121.108 122.646 -1.538 RESID 51 (L): HA 3.791 3.791 4.077 -0.286 RESID 51 (L): CA 58.253 58.253 57.848 0.405 RESID 51 (L): CB 41.986 41.986 40.969 1.017 RESID 51 (L): H 8.014 8.014 8.694 -0.680 RESID 52 (S): N 115.122 115.122 114.147 0.975 RESID 52 (S): HA 4.154 4.154 4.112 0.042 RESID 52 (S): CA 61.765 61.765 61.428 0.337 RESID 52 (S): CB 62.901 62.901 62.870 0.031 RESID 52 (S): H 8.442 8.442 7.880 0.562 RESID 53 (N): N 119.438 119.438 119.631 -0.193 RESID 53 (N): HA 4.640 4.640 4.521 0.119 RESID 53 (N): CA 55.993 55.993 55.952 0.041 RESID 53 (N): CB 39.508 39.508 38.688 0.820 RESID 53 (N): H 7.705 7.705 8.000 -0.295 RESID 54 (L): N 120.042 120.042 120.355 -0.313 RESID 54 (L): HA 4.193 4.193 4.279 -0.086 RESID 54 (L): CA 57.115 57.115 56.986 0.129 RESID 54 (L): CB 42.989 42.989 41.994 0.995 RESID 54 (L): H 7.811 7.811 8.582 -0.771 RESID 55 (G): N 109.450 109.450 106.223 3.227 RESID 55 (G): CA 47.676 47.676 46.400 1.276 RESID 55 (G): H 8.074 8.074 8.057 0.017 RESID 56 (D): N 121.016 121.016 117.962 3.054 RESID 56 (D): HA 4.757 4.757 4.834 -0.077 RESID 56 (D): CA 54.811 54.811 53.324 1.487 RESID 56 (D): CB 40.538 40.538 41.115 -0.577 RESID 56 (D): H 8.144 8.144 7.388 0.756 RESID 57 (S): N 113.978 113.978 114.907 -0.929 RESID 57 (S): HA 4.305 4.305 4.404 -0.099 RESID 57 (S): CA 60.031 60.031 59.726 0.305 RESID 57 (S): CB 65.212 65.212 64.183 1.029 RESID 57 (S): H 7.742 7.742 7.799 -0.057 RESID 58 (G): N 110.315 110.315 107.683 2.632 RESID 58 (G): CA 45.690 45.690 44.926 0.764 RESID 58 (G): H 8.306 8.306 7.950 0.356 RESID 59 (M): N 120.024 120.024 117.025 2.999 RESID 59 (M): HA 4.416 4.416 4.845 -0.429 RESID 59 (M): CA 56.597 56.597 54.436 2.161 RESID 59 (M): CB 34.328 34.328 34.247 0.081 RESID 59 (M): H 7.686 7.686 7.297 0.389 RESID 60 (S): N 122.795 122.795 114.212 8.583 RESID 60 (S): HA 4.601 4.601 4.800 -0.199 RESID 60 (S): CA 57.598 57.598 54.966 2.632 RESID 60 (S): CB 62.511 62.511 65.127 -2.616 RESID 60 (S): H 9.088 9.088 8.284 0.804 RESID 61 (P): HA 4.215 4.215 4.549 -0.334 RESID 61 (P): CA 66.622 66.622 64.313 2.309 RESID 61 (P): CB 31.961 31.961 31.911 0.050 RESID 62 (N): N 113.170 113.170 117.025 -3.855 RESID 62 (N): HA 4.377 4.377 4.804 -0.427 RESID 62 (N): CA 56.416 56.416 55.158 1.258 RESID 62 (N): CB 38.004 38.004 40.291 -2.288 RESID 62 (N): H 8.389 8.389 8.453 -0.064 RESID 63 (E): N 120.222 120.222 121.018 -0.796 RESID 63 (E): HA 3.752 3.752 4.065 -0.313 RESID 63 (E): CA 59.668 59.668 59.159 0.509 RESID 63 (E): CB 37.837 37.837 29.560 8.277 RESID 63 (E): H 7.428 7.428 7.628 -0.200 RESID 64 (A): N 120.568 120.568 122.036 -1.468 RESID 64 (A): HA 4.076 4.076 4.050 0.026 RESID 64 (A): CA 54.820 54.820 55.467 -0.647 RESID 64 (A): CB 18.342 18.342 18.604 -0.262 RESID 64 (A): H 8.640 8.640 7.868 0.772 RESID 65 (K): N 115.104 115.104 116.582 -1.478 RESID 65 (K): HA 3.623 3.623 4.021 -0.398 RESID 65 (K): CA 60.876 60.876 59.171 1.705 RESID 65 (K): CB 32.852 32.852 32.188 0.664 RESID 65 (K): H 7.472 7.472 8.265 -0.793 RESID 66 (V): N 116.911 116.911 119.259 -2.348 RESID 66 (V): HA 3.551 3.551 3.998 -0.447 RESID 66 (V): CA 67.304 67.304 64.392 2.912 RESID 66 (V): CB 31.543 31.543 32.045 -0.502 RESID 66 (V): H 7.045 7.045 7.304 -0.259 RESID 67 (E): N 120.755 120.755 119.873 0.882 RESID 67 (E): HA 4.042 4.042 4.132 -0.090 RESID 67 (E): CA 58.409 58.409 60.043 -1.634 RESID 67 (E): CB 32.935 32.935 29.852 3.083 RESID 67 (E): H 8.439 8.439 8.574 -0.135 RESID 68 (V): N 119.280 119.280 116.405 2.875 RESID 68 (V): HA 3.355 3.355 3.728 -0.373 RESID 68 (V): CA 67.433 67.433 66.215 1.218 RESID 68 (V): CB 30.652 30.652 31.358 -0.706 RESID 68 (V): H 8.473 8.473 8.015 0.458 RESID 69 (L): N 117.578 117.578 118.742 -1.164 RESID 69 (L): HA 3.958 3.958 4.019 -0.061 RESID 69 (L): CA 58.357 58.357 57.491 0.866 RESID 69 (L): CB 42.098 42.098 41.393 0.705 RESID 69 (L): H 7.292 7.292 7.627 -0.335 RESID 70 (L): N 118.482 118.482 118.762 -0.280 RESID 70 (L): HA 3.981 3.981 3.954 0.027 RESID 70 (L): CA 58.374 58.374 58.147 0.227 RESID 70 (L): CB 42.181 42.181 41.775 0.406 RESID 70 (L): H 8.237 8.237 7.542 0.695 RESID 71 (E): N 123.582 123.582 120.099 3.483 RESID 71 (E): HA 3.724 3.724 3.953 -0.229 RESID 71 (E): CA 61.083 61.083 59.304 1.779 RESID 71 (E): CB 37.308 37.308 29.423 7.885 RESID 71 (E): H 8.915 8.915 7.755 1.160 RESID 72 (A): N 123.321 123.321 122.324 0.997 RESID 72 (A): HA 4.064 4.064 3.982 0.082 RESID 72 (A): CA 55.700 55.700 55.159 0.541 RESID 72 (A): CB 17.841 17.841 18.219 -0.378 RESID 72 (A): H 8.994 8.994 7.955 1.039 RESID 73 (L): N 118.574 118.574 118.863 -0.289 RESID 73 (L): HA 3.958 3.958 4.037 -0.079 RESID 73 (L): CA 58.236 58.236 57.500 0.736 RESID 73 (L): CB 42.348 42.348 41.952 0.396 RESID 73 (L): H 8.544 8.544 7.391 1.153 RESID 74 (T): N 115.785 115.785 115.893 -0.108 RESID 74 (T): HA 3.578 3.578 3.852 -0.274 RESID 74 (T): CA 68.727 68.727 67.316 1.411 RESID 74 (T): CB 67.691 67.691 68.495 -0.804 RESID 74 (T): H 8.137 8.137 8.030 0.107 RESID 75 (A): N 123.543 123.543 123.234 0.309 RESID 75 (A): HA 3.696 3.696 4.339 -0.643 RESID 75 (A): CA 55.562 55.562 54.891 0.671 RESID 75 (A): CB 19.373 19.373 18.439 0.934 RESID 75 (A): H 8.585 8.585 7.620 0.965 RESID 76 (A): N 118.729 118.729 120.827 -2.098 RESID 76 (A): HA 3.774 3.774 4.051 -0.277 RESID 76 (A): CA 55.441 55.441 54.396 1.045 RESID 76 (A): CB 18.148 18.148 18.630 -0.482 RESID 76 (A): H 8.199 8.199 7.252 0.947 RESID 77 (L): N 117.321 117.321 119.473 -2.152 RESID 77 (L): HA 3.875 3.875 3.821 0.054 RESID 77 (L): CA 58.202 58.202 57.930 0.272 RESID 77 (L): CB 40.622 40.622 41.713 -1.091 RESID 77 (L): H 8.265 8.265 8.773 -0.508 RESID 78 (Q): N 121.687 121.687 117.908 3.779 RESID 78 (Q): HA 3.813 3.813 4.020 -0.207 RESID 78 (Q): CA 58.633 58.633 58.416 0.217 RESID 78 (Q): CB 32.439 32.439 28.299 4.139 RESID 78 (Q): H 8.776 8.776 7.979 0.797 RESID 79 (L): N 120.042 120.042 120.830 -0.788 RESID 79 (L): HA 4.008 4.008 4.131 -0.123 RESID 79 (L): CA 57.736 57.736 57.550 0.186 RESID 79 (L): CB 42.543 42.543 42.133 0.410 RESID 79 (L): H 7.990 7.990 7.342 0.648 RESID 80 (L): N 122.157 122.157 120.452 1.705 RESID 80 (L): HA 3.824 3.824 4.032 -0.208 RESID 80 (L): CA 58.089 58.089 57.022 1.067 RESID 80 (L): CB 42.404 42.404 40.107 2.297 RESID 80 (L): H 8.454 8.454 8.531 -0.077 RESID 81 (S): N 114.179 114.179 113.124 1.055 RESID 81 (S): HA 3.897 3.897 4.229 -0.332 RESID 81 (S): CA 61.756 61.756 60.505 1.251 RESID 81 (S): CB 63.486 63.486 62.955 0.531 RESID 81 (S): H 8.006 8.006 7.781 0.225 RESID 82 (S): N 113.392 113.392 115.744 -2.352 RESID 82 (S): HA 4.718 4.718 4.639 0.079 RESID 82 (S): CA 57.718 57.718 58.407 -0.689 RESID 82 (S): CB 64.377 64.377 63.940 0.437 RESID 82 (S): H 7.160 7.160 7.915 -0.755 RESID 83 (S): N 117.607 117.607 116.739 0.868 RESID 83 (S): HA 4.885 4.885 4.722 0.163 RESID 83 (S): CA 59.263 59.263 58.306 0.957 RESID 83 (S): CB 65.352 65.352 65.493 -0.141 RESID 83 (S): H 7.369 7.369 7.775 -0.406 RESID 84 (T): N 117.656 117.656 114.482 3.174 RESID 84 (T): HA 4.545 4.545 4.512 0.033 RESID 84 (T): CA 62.006 62.006 62.648 -0.642 RESID 84 (T): CB 69.724 69.724 69.262 0.462 RESID 84 (T): H 8.488 8.488 8.194 0.294 RESID 85 (L): N 130.429 130.429 119.714 10.715 RESID 85 (L): HA 4.288 4.288 4.120 0.168 RESID 85 (L): CA 56.295 56.295 55.257 1.038 RESID 85 (L): CB 42.390 42.390 40.363 2.027 RESID 85 (L): H 8.878 8.878 7.709 1.169 RESID 86 (G): N 112.150 112.150 107.021 5.129 RESID 86 (G): CA 43.802 43.802 45.625 -1.823 RESID 86 (G): H 7.901 7.901 8.887 -0.986 RESID 87 (A): N 122.559 122.559 122.350 0.209 RESID 87 (A): HA 4.284 4.284 4.481 -0.197 RESID 87 (A): CA 51.955 51.955 52.106 -0.151 RESID 87 (A): CB 19.345 19.345 19.740 -0.395 RESID 87 (A): H 8.113 8.113 7.594 0.519 RESID 88 (V): N 122.375 122.375 118.146 4.229 RESID 88 (V): HA 3.807 3.807 4.285 -0.478 RESID 88 (V): CA 62.964 62.964 62.787 0.177 RESID 88 (V): CB 32.629 32.629 32.824 -0.195 RESID 88 (V): H 8.447 8.447 8.348 0.099 RESID 89 (D): N 127.408 127.408 119.392 8.016 RESID 89 (D): HA 4.858 4.858 4.461 0.397 RESID 89 (D): CA 52.602 52.602 54.556 -1.954 RESID 89 (D): CB 40.817 40.817 40.118 0.699 RESID 89 (D): H 8.570 8.570 8.425 0.145 RESID 90 (T): N 116.481 116.481 109.893 6.588 RESID 90 (T): HA 3.953 3.953 4.100 -0.147 RESID 90 (T): CA 63.879 63.879 64.092 -0.213 RESID 90 (T): CB 68.833 68.833 69.119 -0.286 RESID 90 (T): H 8.539 8.539 8.282 0.257 RESID 91 (T): N 114.681 114.681 115.678 -0.997 RESID 91 (T): HA 4.182 4.182 4.288 -0.106 RESID 91 (T): CA 64.750 64.750 64.116 0.634 RESID 91 (T): CB 69.055 69.055 68.702 0.353 RESID 91 (T): H 8.335 8.335 7.946 0.389 RESID 92 (S): N 114.236 114.236 116.821 -2.585 RESID 92 (S): HA 4.668 4.668 4.643 0.025 RESID 92 (S): CA 58.460 58.460 58.296 0.164 RESID 92 (S): CB 64.433 64.433 63.620 0.813 RESID 92 (S): H 7.642 7.642 7.580 0.062 RESID 93 (I): N 122.128 122.128 123.078 -0.950 RESID 93 (I): HA 3.813 3.813 3.727 0.086 RESID 93 (I): CA 65.130 65.130 65.091 0.039 RESID 93 (I): CB 38.199 38.199 37.292 0.907 RESID 93 (I): H 7.276 7.276 7.163 0.113 RESID 94 (G): N 108.426 108.426 107.139 1.287 RESID 94 (G): CA 46.999 46.999 47.126 -0.127 RESID 94 (G): H 8.756 8.756 8.658 0.098 RESID 95 (L): N 123.674 123.674 122.448 1.226 RESID 95 (L): HA 4.282 4.282 4.125 0.157 RESID 95 (L): CA 58.029 58.029 57.613 0.416 RESID 95 (L): CB 41.262 41.262 41.787 -0.525 RESID 95 (L): H 7.568 7.568 7.538 0.030 RESID 96 (T): N 119.717 119.717 117.334 2.383 RESID 96 (T): HA 3.837 3.837 3.866 -0.029 RESID 96 (T): CA 66.683 66.683 67.345 -0.662 RESID 96 (T): CB 67.969 67.969 68.440 -0.471 RESID 96 (T): H 8.430 8.430 8.500 -0.070 RESID 97 (S): N 117.285 117.285 116.723 0.562 RESID 97 (S): HA 4.094 4.094 4.095 -0.001 RESID 97 (S): CA 62.507 62.507 62.331 0.176 RESID 97 (S): CB 62.845 62.845 62.981 -0.136 RESID 97 (S): H 9.000 9.000 8.680 0.320 RESID 98 (N): N 121.846 121.846 118.906 2.940 RESID 98 (N): HA 4.388 4.388 4.552 -0.164 RESID 98 (N): CA 56.882 56.882 55.635 1.247 RESID 98 (N): CB 38.834 38.834 38.634 0.200 RESID 98 (N): H 7.939 7.939 7.669 0.270 RESID 99 (S): N 117.585 117.585 116.919 0.666 RESID 99 (S): HA 4.204 4.204 4.193 0.011 RESID 99 (S): CA 62.886 62.886 61.800 1.086 RESID 99 (S): CB 62.984 62.984 63.152 -0.168 RESID 99 (S): H 8.370 8.370 8.063 0.307 RESID 100 (V): N 121.524 121.524 119.526 1.998 RESID 100 (V): HA 3.551 3.551 3.267 0.284 RESID 100 (V): CA 67.951 67.951 65.703 2.248 RESID 100 (V): CB 31.654 31.654 29.919 1.734 RESID 100 (V): H 8.565 8.565 8.133 0.432 RESID 101 (S): N 113.005 113.005 116.449 -3.444 RESID 101 (S): HA 3.875 3.875 4.109 -0.234 RESID 101 (S): CA 62.326 62.326 62.117 0.208 RESID 101 (S): CB 63.263 63.263 62.794 0.469 RESID 101 (S): H 8.272 8.272 7.760 0.512 RESID 102 (K): N 119.357 119.357 121.291 -1.934 RESID 102 (K): HA 4.020 4.020 4.122 -0.102 RESID 102 (K): CA 59.599 59.599 59.013 0.586 RESID 102 (K): CB 33.143 33.143 32.419 0.725 RESID 102 (K): H 7.953 7.953 7.622 0.331 RESID 103 (A): N 120.882 120.882 122.931 -2.049 RESID 103 (A): HA 4.243 4.243 4.137 0.106 RESID 103 (A): CA 54.587 54.587 55.072 -0.485 RESID 103 (A): CB 20.626 20.626 18.585 2.041 RESID 103 (A): H 8.049 8.049 8.242 -0.193 RESID 104 (V): N 116.191 116.191 119.038 -2.847 RESID 104 (V): HA 3.249 3.249 3.671 -0.422 RESID 104 (V): CA 67.114 67.114 66.845 0.269 RESID 104 (V): CB 31.014 31.014 31.810 -0.796 RESID 104 (V): H 8.572 8.572 8.515 0.057 RESID 105 (A): N 121.884 121.884 120.528 1.356 RESID 105 (A): HA 3.891 3.891 4.268 -0.377 RESID 105 (A): CA 55.303 55.303 54.430 0.873 RESID 105 (A): CB 18.482 18.482 18.381 0.101 RESID 105 (A): H 8.347 8.347 7.782 0.565 RESID 106 (Q): N 113.657 113.657 118.319 -4.662 RESID 106 (Q): HA 4.031 4.031 4.156 -0.125 RESID 106 (Q): CA 58.348 58.348 58.217 0.132 RESID 106 (Q): CB 35.247 35.247 29.007 6.240 RESID 106 (Q): H 7.838 7.838 7.933 -0.095 RESID 107 (A): N 117.818 117.818 120.483 -2.665 RESID 107 (A): HA 4.254 4.254 4.386 -0.132 RESID 107 (A): CA 54.155 54.155 53.834 0.321 RESID 107 (A): CB 22.158 22.158 19.186 2.972 RESID 107 (A): H 8.145 8.145 7.783 0.362 RESID 108 (L): N 113.428 113.428 118.608 -5.180 RESID 108 (L): HA 4.422 4.422 4.254 0.168 RESID 108 (L): CA 54.405 54.405 55.926 -1.521 RESID 108 (L): CB 42.655 42.655 42.412 0.243 RESID 108 (L): H 8.341 8.341 8.083 0.258 N HA C CA CB H RESID 3 (F): 1.723 -0.281 ----- 2.038 0.062 -0.414 RESID 4 (G): -1.366 ----- ----- 0.414 ----- 0.276 RESID 5 (L): 1.824 -0.160 ----- 0.133 0.146 0.244 RESID 6 (V): 3.753 -0.195 ----- 0.701 0.991 0.073 RESID 7 (L): 2.645 0.048 ----- 0.665 0.422 0.683 RESID 8 (N): -0.753 0.050 ----- -0.084 -0.157 0.034 RESID 9 (S): -0.762 0.081 ----- -0.439 0.599 -0.548 RESID 10 (P): ----- -0.016 ----- 0.242 -0.018 ----- RESID 11 (N): 0.924 0.216 ----- 0.763 2.192 0.197 RESID 12 (G): 13.914 ----- ----- -1.037 ----- -0.334 RESID 13 (L): 4.684 -0.694 ----- 2.527 1.635 0.856 RESID 14 (R): -5.755 0.111 ----- -0.642 -0.260 -0.058 RESID 15 (S): 4.524 0.023 ----- 0.207 1.191 0.561 RESID 16 (P): ----- 0.063 ----- 0.394 -0.175 ----- RESID 17 (Q): -0.149 0.043 ----- 0.537 0.620 -0.107 RESID 18 (A): 0.031 -0.186 ----- 0.585 1.020 0.217 RESID 19 (K): -2.243 -0.243 ----- 1.411 -0.609 -0.092 RESID 20 (A): -2.008 0.152 ----- 0.025 -0.207 -0.137 RESID 21 (R): -0.583 0.058 ----- 1.338 1.776 -0.032 RESID 22 (I): 2.731 -0.132 ----- 0.824 0.496 1.046 RESID 23 (N): 0.632 -0.046 ----- 0.406 0.576 0.505 RESID 24 (N): -0.764 0.028 ----- 0.653 -0.225 0.334 RESID 25 (L): 1.429 0.112 ----- -0.460 1.080 0.676 RESID 26 (A): 3.242 -0.189 ----- 0.912 -1.201 0.641 RESID 27 (S): -0.293 -0.241 ----- 1.990 -0.955 0.597 RESID 28 (A): -0.965 0.069 ----- 0.115 -0.639 0.139 RESID 29 (L): 0.551 -0.191 ----- -0.098 1.094 0.141 RESID 30 (S): -0.431 -0.045 ----- 0.806 -0.064 -0.053 RESID 31 (T): -4.689 0.199 ----- -1.450 0.092 -0.492 RESID 32 (A): -0.257 0.086 ----- -0.542 1.021 0.270 RESID 33 (V): -1.827 0.277 ----- -1.460 0.780 -0.579 RESID 34 (G): -0.938 ----- ----- -0.640 ----- -0.691 RESID 35 (R): 0.385 0.056 ----- 0.813 0.159 0.275 RESID 36 (N): -2.131 0.096 ----- 0.765 0.279 0.604 RESID 37 (G): -1.454 ----- ----- -1.034 ----- -0.110 RESID 38 (V): 1.274 0.068 ----- -0.497 -0.393 0.881 RESID 39 (D): -0.658 -0.201 ----- 0.656 0.485 0.429 RESID 40 (V): 3.070 -0.228 ----- 1.693 0.700 0.265 RESID 41 (N): 4.482 0.053 ----- 0.450 -0.312 0.168 RESID 42 (A): 1.877 -0.007 ----- 0.287 0.149 0.777 RESID 43 (F): -0.242 0.337 ----- -3.392 0.019 -0.192 RESID 44 (T): 2.389 0.265 ----- 2.535 -0.278 -0.028 RESID 45 (S): -0.269 -0.096 ----- 0.271 -0.296 0.257 RESID 46 (G): -0.647 ----- ----- 0.469 ----- 0.414 RESID 47 (L): 0.065 -0.167 ----- 1.139 0.995 0.794 RESID 48 (R): -0.459 -0.120 ----- 0.242 0.589 0.485 RESID 49 (A): 1.978 -0.126 ----- 0.360 -0.071 0.519 RESID 50 (T): -1.230 -0.278 ----- -0.097 -0.107 -0.310 RESID 51 (L): -1.538 -0.286 ----- 0.405 1.017 -0.680 RESID 52 (S): 0.975 0.042 ----- 0.337 0.031 0.562 RESID 53 (N): -0.193 0.119 ----- 0.041 0.820 -0.295 RESID 54 (L): -0.313 -0.086 ----- 0.129 0.995 -0.771 RESID 55 (G): 3.227 ----- ----- 1.276 ----- 0.017 RESID 56 (D): 3.054 -0.077 ----- 1.487 -0.577 0.756 RESID 57 (S): -0.929 -0.099 ----- 0.305 1.029 -0.057 RESID 58 (G): 2.632 ----- ----- 0.764 ----- 0.356 RESID 59 (M): 2.999 -0.429 ----- 2.161 0.081 0.389 RESID 60 (S): 8.583 -0.199 ----- 2.632 -2.616 0.804 RESID 61 (P): ----- -0.334 ----- 2.309 0.050 ----- RESID 62 (N): -3.855 -0.427 ----- 1.258 -2.288 -0.064 RESID 63 (E): -0.796 -0.313 ----- 0.509 8.277 -0.200 RESID 64 (A): -1.468 0.026 ----- -0.647 -0.262 0.772 RESID 65 (K): -1.478 -0.398 ----- 1.705 0.664 -0.793 RESID 66 (V): -2.348 -0.447 ----- 2.912 -0.502 -0.259 RESID 67 (E): 0.882 -0.090 ----- -1.634 3.083 -0.135 RESID 68 (V): 2.875 -0.373 ----- 1.218 -0.706 0.458 RESID 69 (L): -1.164 -0.061 ----- 0.866 0.705 -0.335 RESID 70 (L): -0.280 0.027 ----- 0.227 0.406 0.695 RESID 71 (E): 3.483 -0.229 ----- 1.779 7.885 1.160 RESID 72 (A): 0.997 0.082 ----- 0.541 -0.378 1.039 RESID 73 (L): -0.289 -0.079 ----- 0.736 0.396 1.153 RESID 74 (T): -0.108 -0.274 ----- 1.411 -0.804 0.107 RESID 75 (A): 0.309 -0.643 ----- 0.671 0.934 0.965 RESID 76 (A): -2.098 -0.277 ----- 1.045 -0.482 0.947 RESID 77 (L): -2.152 0.054 ----- 0.272 -1.091 -0.508 RESID 78 (Q): 3.779 -0.207 ----- 0.217 4.139 0.797 RESID 79 (L): -0.788 -0.123 ----- 0.186 0.410 0.648 RESID 80 (L): 1.705 -0.208 ----- 1.067 2.297 -0.077 RESID 81 (S): 1.055 -0.332 ----- 1.251 0.531 0.225 RESID 82 (S): -2.352 0.079 ----- -0.689 0.437 -0.755 RESID 83 (S): 0.868 0.163 ----- 0.957 -0.141 -0.406 RESID 84 (T): 3.174 0.033 ----- -0.642 0.462 0.294 RESID 85 (L): 10.715 0.168 ----- 1.038 2.027 1.169 RESID 86 (G): 5.129 ----- ----- -1.823 ----- -0.986 RESID 87 (A): 0.209 -0.197 ----- -0.151 -0.395 0.519 RESID 88 (V): 4.229 -0.478 ----- 0.177 -0.195 0.099 RESID 89 (D): 8.016 0.397 ----- -1.954 0.699 0.145 RESID 90 (T): 6.588 -0.147 ----- -0.213 -0.286 0.257 RESID 91 (T): -0.997 -0.106 ----- 0.634 0.353 0.389 RESID 92 (S): -2.585 0.025 ----- 0.164 0.813 0.062 RESID 93 (I): -0.950 0.086 ----- 0.039 0.907 0.113 RESID 94 (G): 1.287 ----- ----- -0.127 ----- 0.098 RESID 95 (L): 1.226 0.157 ----- 0.416 -0.525 0.030 RESID 96 (T): 2.383 -0.029 ----- -0.662 -0.471 -0.070 RESID 97 (S): 0.562 -0.001 ----- 0.176 -0.136 0.320 RESID 98 (N): 2.940 -0.164 ----- 1.247 0.200 0.270 RESID 99 (S): 0.666 0.011 ----- 1.086 -0.168 0.307 RESID 100 (V): 1.998 0.284 ----- 2.248 1.734 0.432 RESID 101 (S): -3.444 -0.234 ----- 0.208 0.469 0.512 RESID 102 (K): -1.934 -0.102 ----- 0.586 0.725 0.331 RESID 103 (A): -2.049 0.106 ----- -0.485 2.041 -0.193 RESID 104 (V): -2.847 -0.422 ----- 0.269 -0.796 0.057 RESID 105 (A): 1.356 -0.377 ----- 0.873 0.101 0.565 RESID 106 (Q): -4.662 -0.125 ----- 0.132 6.240 -0.095 RESID 107 (A): -2.665 -0.132 ----- 0.321 2.972 0.362 RESID 108 (L): -5.180 0.168 ----- -1.521 0.243 0.258 DATA CS_STAT_INFO N RMS: 3.105 ppm Count: 104 Average Difference: -0.638 +/- 3.054 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 115 Average Difference: 0.065 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 107 Average Difference: -0.429 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 1.672 ppm Count: 98 Average Difference: -0.553 +/- 1.586 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 104 Average Difference: -0.207 +/- 0.472 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 116.383 0.729 RESID 2 (S): HA 4.500 4.500 4.241 0.259 RESID 2 (S): CA 58.547 58.547 57.998 0.549 RESID 2 (S): CB 63.820 63.820 64.323 -0.503 RESID 2 (S): H 8.748 8.748 8.076 0.672 RESID 3 (F): N 123.783 123.783 123.538 0.245 RESID 3 (F): HA 4.221 4.221 4.478 -0.257 RESID 3 (F): CA 61.091 61.091 59.173 1.918 RESID 3 (F): CB 38.867 38.867 38.894 -0.027 RESID 3 (F): H 8.398 8.398 8.843 -0.445 RESID 4 (G): N 106.435 106.435 107.813 -1.378 RESID 4 (G): CA 47.219 47.219 46.813 0.406 RESID 4 (G): H 8.699 8.699 8.414 0.285 RESID 5 (L): N 121.041 121.041 119.142 1.899 RESID 5 (L): HA 4.131 4.131 4.295 -0.164 RESID 5 (L): CA 57.606 57.606 57.446 0.160 RESID 5 (L): CB 41.791 41.791 41.659 0.132 RESID 5 (L): H 7.590 7.590 7.348 0.242 RESID 6 (V): N 118.980 118.980 115.366 3.614 RESID 6 (V): HA 3.701 3.701 3.892 -0.191 RESID 6 (V): CA 65.768 65.768 65.089 0.679 RESID 6 (V): CB 32.323 32.323 31.347 0.976 RESID 6 (V): H 7.630 7.630 7.582 0.048 RESID 7 (L): N 120.127 120.127 117.054 3.073 RESID 7 (L): HA 4.260 4.260 4.219 0.041 RESID 7 (L): CA 57.071 57.071 56.478 0.593 RESID 7 (L): CB 41.791 41.791 41.419 0.372 RESID 7 (L): H 8.171 8.171 7.470 0.701 RESID 8 (N): N 114.592 114.592 115.274 -0.682 RESID 8 (N): HA 4.824 4.824 4.784 0.040 RESID 8 (N): CA 52.723 52.723 52.952 -0.229 RESID 8 (N): CB 39.341 39.341 39.857 -0.516 RESID 8 (N): H 7.602 7.602 7.554 0.048 RESID 9 (S): N 116.029 116.029 116.931 -0.902 RESID 9 (S): HA 4.690 4.690 4.622 0.068 RESID 9 (S): CA 56.675 56.675 57.254 -0.579 RESID 9 (S): CB 64.210 64.210 63.675 0.535 RESID 9 (S): H 7.186 7.186 7.693 -0.507 RESID 10 (P): HA 4.439 4.439 4.456 -0.017 RESID 10 (P): CA 64.707 64.707 64.443 0.264 RESID 10 (P): CB 32.044 32.044 32.042 0.002 RESID 11 (N): N 114.702 114.702 114.592 0.110 RESID 11 (N): HA 5.059 5.059 4.867 0.192 RESID 11 (N): CA 52.766 52.766 51.913 0.853 RESID 11 (N): CB 40.287 40.287 38.190 2.097 RESID 11 (N): H 8.150 8.150 8.031 0.119 RESID 12 (G): N 122.938 122.938 108.327 14.611 RESID 12 (G): CA 44.121 44.121 44.936 -0.815 RESID 12 (G): H 7.324 7.324 7.641 -0.317 RESID 13 (L): N 124.662 124.662 119.922 4.740 RESID 13 (L): HA 3.729 3.729 4.437 -0.708 RESID 13 (L): CA 58.020 58.020 55.449 2.571 RESID 13 (L): CB 43.685 43.685 42.083 1.602 RESID 13 (L): H 9.253 9.253 8.406 0.847 RESID 14 (R): N 113.071 113.071 118.853 -5.782 RESID 14 (R): HA 4.288 4.288 4.179 0.109 RESID 14 (R): CA 56.390 56.390 57.047 -0.657 RESID 14 (R): CB 30.039 30.039 30.285 -0.246 RESID 14 (R): H 8.168 8.168 8.231 -0.063 RESID 15 (S): N 118.055 118.055 113.539 4.516 RESID 15 (S): HA 4.690 4.690 4.671 0.019 RESID 15 (S): CA 57.520 57.520 57.286 0.234 RESID 15 (S): CB 65.463 65.463 64.285 1.178 RESID 15 (S): H 8.264 8.264 7.705 0.559 RESID 16 (P): HA 4.377 4.377 4.316 0.061 RESID 16 (P): CA 65.354 65.354 64.959 0.395 RESID 16 (P): CB 31.766 31.766 31.935 -0.169 RESID 17 (Q): N 117.374 117.374 117.493 -0.119 RESID 17 (Q): HA 4.115 4.115 4.079 0.036 RESID 17 (Q): CA 59.271 59.271 58.724 0.547 RESID 17 (Q): CB 27.894 27.894 27.291 0.603 RESID 17 (Q): H 8.661 8.661 8.768 -0.107 RESID 18 (A): N 122.904 122.904 122.901 0.003 RESID 18 (A): HA 3.869 3.869 4.060 -0.191 RESID 18 (A): CA 55.389 55.389 54.803 0.586 RESID 18 (A): CB 19.317 19.317 18.329 0.988 RESID 18 (A): H 7.785 7.785 7.541 0.244 RESID 19 (K): N 116.947 116.947 119.194 -2.247 RESID 19 (K): HA 3.752 3.752 4.003 -0.251 RESID 19 (K): CA 60.730 60.730 59.303 1.427 RESID 19 (K): CB 31.599 31.599 32.227 -0.628 RESID 19 (K): H 7.410 7.410 7.502 -0.092 RESID 20 (A): N 119.887 119.887 121.989 -2.102 RESID 20 (A): HA 4.171 4.171 4.021 0.150 RESID 20 (A): CA 55.009 55.009 55.007 0.002 RESID 20 (A): CB 18.287 18.287 18.483 -0.196 RESID 20 (A): H 7.362 7.362 7.519 -0.157 RESID 21 (R): N 118.182 118.182 118.737 -0.555 RESID 21 (R): HA 4.048 4.048 3.994 0.054 RESID 21 (R): CA 60.592 60.592 59.250 1.342 RESID 21 (R): CB 32.016 32.016 30.245 1.771 RESID 21 (R): H 7.502 7.502 7.535 -0.033 RESID 22 (I): N 122.484 122.484 119.762 2.722 RESID 22 (I): HA 3.545 3.545 3.690 -0.145 RESID 22 (I): CA 66.010 66.010 65.132 0.878 RESID 22 (I): CB 38.004 38.004 37.527 0.477 RESID 22 (I): H 9.258 9.258 8.164 1.094 RESID 23 (N): N 119.721 119.721 119.120 0.601 RESID 23 (N): HA 4.277 4.277 4.327 -0.050 RESID 23 (N): CA 57.158 57.158 56.728 0.430 RESID 23 (N): CB 38.951 38.951 38.383 0.568 RESID 23 (N): H 8.395 8.395 7.927 0.468 RESID 24 (N): N 117.554 117.554 118.311 -0.757 RESID 24 (N): HA 4.495 4.495 4.474 0.021 RESID 24 (N): CA 56.459 56.459 55.635 0.824 RESID 24 (N): CB 37.954 37.954 38.076 -0.122 RESID 24 (N): H 8.002 8.002 7.670 0.332 RESID 25 (L): N 123.367 123.367 121.948 1.419 RESID 25 (L): HA 4.154 4.154 4.043 0.111 RESID 25 (L): CA 57.917 57.917 58.395 -0.478 RESID 25 (L): CB 42.933 42.933 41.850 1.083 RESID 25 (L): H 8.235 8.235 7.550 0.685 RESID 26 (A): N 123.137 123.137 119.895 3.242 RESID 26 (A): HA 3.869 3.869 4.059 -0.190 RESID 26 (A): CA 55.708 55.708 54.799 0.909 RESID 26 (A): CB 16.950 16.950 18.147 -1.197 RESID 26 (A): H 9.068 9.068 8.452 0.616 RESID 27 (S): N 113.809 113.809 113.356 0.453 RESID 27 (S): HA 4.182 4.182 4.462 -0.280 RESID 27 (S): CA 62.075 62.075 60.100 1.975 RESID 27 (S): CB 62.929 62.929 64.021 -1.092 RESID 27 (S): H 8.004 8.004 7.398 0.606 RESID 28 (A): N 124.782 124.782 125.531 -0.749 RESID 28 (A): HA 4.204 4.204 4.047 0.157 RESID 28 (A): CA 55.260 55.260 55.192 0.068 RESID 28 (A): CB 17.702 17.702 18.407 -0.705 RESID 28 (A): H 7.970 7.970 7.762 0.208 RESID 29 (L): N 117.907 117.907 117.441 0.466 RESID 29 (L): HA 3.824 3.824 4.019 -0.195 RESID 29 (L): CA 57.995 57.995 58.013 -0.018 RESID 29 (L): CB 42.526 42.526 41.480 1.046 RESID 29 (L): H 8.960 8.960 8.756 0.204 RESID 30 (S): N 112.859 112.859 112.772 0.087 RESID 30 (S): HA 4.076 4.076 4.127 -0.051 RESID 30 (S): CA 61.998 61.998 60.997 1.001 RESID 30 (S): CB 63.012 63.012 63.002 0.010 RESID 30 (S): H 7.951 7.951 7.894 0.057 RESID 31 (T): N 109.820 109.820 115.007 -5.187 RESID 31 (T): HA 4.472 4.472 4.263 0.209 RESID 31 (T): CA 62.731 62.731 64.013 -1.282 RESID 31 (T): CB 69.362 69.362 69.282 0.080 RESID 31 (T): H 7.164 7.164 7.586 -0.422 RESID 32 (A): N 122.926 122.926 123.225 -0.299 RESID 32 (A): HA 4.427 4.427 4.310 0.117 RESID 32 (A): CA 53.085 53.085 53.710 -0.625 RESID 32 (A): CB 20.626 20.626 19.412 1.214 RESID 32 (A): H 7.997 7.997 7.708 0.289 RESID 33 (V): N 116.339 116.339 118.080 -1.741 RESID 33 (V): HA 4.461 4.461 4.145 0.316 RESID 33 (V): CA 61.601 61.601 63.227 -1.626 RESID 33 (V): CB 32.629 32.629 31.834 0.795 RESID 33 (V): H 7.550 7.550 8.123 -0.573 RESID 34 (G): N 113.114 113.114 113.755 -0.641 RESID 34 (G): CA 45.269 45.269 45.800 -0.531 RESID 34 (G): H 7.886 7.886 8.545 -0.659 RESID 35 (R): N 120.709 120.709 120.301 0.408 RESID 35 (R): HA 4.383 4.383 4.325 0.058 RESID 35 (R): CA 57.900 57.900 57.071 0.829 RESID 35 (R): CB 29.872 29.872 29.738 0.134 RESID 35 (R): H 8.773 8.773 8.492 0.281 RESID 36 (N): N 114.578 114.578 116.786 -2.208 RESID 36 (N): HA 4.824 4.824 4.735 0.089 RESID 36 (N): CA 53.094 53.094 52.324 0.770 RESID 36 (N): CB 38.617 38.617 38.303 0.313 RESID 36 (N): H 8.628 8.628 8.016 0.612 RESID 37 (G): N 108.462 108.462 109.714 -1.252 RESID 37 (G): CA 44.717 44.717 45.596 -0.879 RESID 37 (G): H 7.880 7.880 7.954 -0.074 RESID 38 (V): N 121.761 121.761 120.351 1.410 RESID 38 (V): HA 4.377 4.377 4.228 0.149 RESID 38 (V): CA 61.066 61.066 61.378 -0.312 RESID 38 (V): CB 33.771 33.771 33.806 -0.035 RESID 38 (V): H 8.565 8.565 7.821 0.744 RESID 39 (D): N 127.585 127.585 127.477 0.108 RESID 39 (D): HA 4.651 4.651 4.859 -0.208 RESID 39 (D): CA 53.845 53.845 53.193 0.652 RESID 39 (D): CB 41.429 41.429 40.851 0.578 RESID 39 (D): H 9.007 9.007 8.523 0.484 RESID 40 (V): N 129.021 129.021 126.767 2.254 RESID 40 (V): HA 3.495 3.495 3.712 -0.217 RESID 40 (V): CA 67.399 67.399 64.852 2.547 RESID 40 (V): CB 32.351 32.351 31.455 0.896 RESID 40 (V): H 8.632 8.632 8.724 -0.092 RESID 41 (N): N 122.301 122.301 118.437 3.864 RESID 41 (N): HA 4.450 4.450 4.348 0.102 RESID 41 (N): CA 57.011 57.011 56.802 0.209 RESID 41 (N): CB 37.837 37.837 38.468 -0.631 RESID 41 (N): H 8.673 8.673 7.999 0.674 RESID 42 (A): N 124.313 124.313 122.078 2.235 RESID 42 (A): HA 4.198 4.198 4.214 -0.016 RESID 42 (A): CA 54.871 54.871 54.520 0.351 RESID 42 (A): CB 18.677 18.677 18.588 0.089 RESID 42 (A): H 8.420 8.420 7.662 0.758 RESID 43 (F): N 119.198 119.198 119.463 -0.265 RESID 43 (F): HA 4.483 4.483 4.134 0.349 RESID 43 (F): CA 58.167 58.167 61.589 -3.422 RESID 43 (F): CB 39.174 39.174 39.117 0.057 RESID 43 (F): H 8.611 8.611 8.645 -0.034 RESID 44 (T): N 116.700 116.700 114.224 2.476 RESID 44 (T): HA 4.349 4.349 4.082 0.267 RESID 44 (T): CA 68.443 68.443 65.958 2.485 RESID 44 (T): CB 68.248 68.248 68.531 -0.283 RESID 44 (T): H 8.881 8.881 8.930 -0.049 RESID 45 (S): N 116.018 116.018 116.242 -0.224 RESID 45 (S): HA 4.117 4.117 4.214 -0.097 RESID 45 (S): CA 62.507 62.507 62.226 0.281 RESID 45 (S): CB 62.706 62.706 63.009 -0.303 RESID 45 (S): H 8.020 8.020 7.764 0.256 RESID 46 (G): N 108.460 108.460 109.101 -0.641 RESID 46 (G): CA 47.106 47.106 46.643 0.463 RESID 46 (G): H 7.871 7.871 7.452 0.419 RESID 47 (L): N 123.148 123.148 122.986 0.162 RESID 47 (L): HA 3.830 3.830 4.005 -0.175 RESID 47 (L): CA 58.340 58.340 57.179 1.161 RESID 47 (L): CB 42.432 42.432 41.365 1.067 RESID 47 (L): H 8.221 8.221 7.438 0.783 RESID 48 (R): N 118.694 118.694 119.056 -0.362 RESID 48 (R): HA 3.847 3.847 3.985 -0.138 RESID 48 (R): CA 60.238 60.238 59.911 0.327 RESID 48 (R): CB 30.345 30.345 29.720 0.625 RESID 48 (R): H 8.646 8.646 8.163 0.483 RESID 49 (A): N 122.114 122.114 120.464 1.650 RESID 49 (A): HA 4.159 4.159 4.256 -0.097 RESID 49 (A): CA 55.208 55.208 54.898 0.310 RESID 49 (A): CB 18.092 18.092 18.192 -0.100 RESID 49 (A): H 8.078 8.078 7.498 0.580 RESID 50 (T): N 115.708 115.708 117.105 -1.397 RESID 50 (T): HA 3.696 3.696 3.933 -0.237 RESID 50 (T): CA 67.692 67.692 67.809 -0.117 RESID 50 (T): CB 68.599 68.599 68.789 -0.190 RESID 50 (T): H 7.577 7.577 7.886 -0.309 RESID 51 (L): N 121.108 121.108 122.620 -1.512 RESID 51 (L): HA 3.791 3.791 4.072 -0.281 RESID 51 (L): CA 58.253 58.253 57.858 0.395 RESID 51 (L): CB 41.986 41.986 40.963 1.023 RESID 51 (L): H 8.014 8.014 8.692 -0.678 RESID 52 (S): N 115.122 115.122 114.089 1.033 RESID 52 (S): HA 4.154 4.154 4.112 0.042 RESID 52 (S): CA 61.765 61.765 61.413 0.352 RESID 52 (S): CB 62.901 62.901 62.851 0.050 RESID 52 (S): H 8.442 8.442 7.884 0.558 RESID 53 (N): N 119.438 119.438 119.675 -0.237 RESID 53 (N): HA 4.640 4.640 4.528 0.112 RESID 53 (N): CA 55.993 55.993 56.009 -0.016 RESID 53 (N): CB 39.508 39.508 38.760 0.748 RESID 53 (N): H 7.705 7.705 7.867 -0.162 RESID 54 (L): N 120.042 120.042 120.557 -0.515 RESID 54 (L): HA 4.193 4.193 4.214 -0.021 RESID 54 (L): CA 57.115 57.115 57.265 -0.150 RESID 54 (L): CB 42.989 42.989 41.918 1.071 RESID 54 (L): H 7.811 7.811 8.718 -0.907 RESID 55 (G): N 109.450 109.450 105.805 3.645 RESID 55 (G): CA 47.676 47.676 46.422 1.254 RESID 55 (G): H 8.074 8.074 8.104 -0.030 RESID 56 (D): N 121.016 121.016 117.930 3.086 RESID 56 (D): HA 4.757 4.757 4.838 -0.081 RESID 56 (D): CA 54.811 54.811 53.328 1.483 RESID 56 (D): CB 40.538 40.538 41.309 -0.771 RESID 56 (D): H 8.144 8.144 7.453 0.691 RESID 57 (S): N 113.978 113.978 115.076 -1.098 RESID 57 (S): HA 4.305 4.305 4.425 -0.120 RESID 57 (S): CA 60.031 60.031 60.479 -0.448 RESID 57 (S): CB 65.212 65.212 64.797 0.415 RESID 57 (S): H 7.742 7.742 7.933 -0.191 RESID 58 (G): N 110.315 110.315 107.744 2.571 RESID 58 (G): CA 45.690 45.690 44.975 0.715 RESID 58 (G): H 8.306 8.306 7.915 0.391 RESID 59 (M): N 120.024 120.024 116.792 3.232 RESID 59 (M): HA 4.416 4.416 4.863 -0.447 RESID 59 (M): CA 56.597 56.597 54.492 2.105 RESID 59 (M): CB 34.328 34.328 34.286 0.042 RESID 59 (M): H 7.686 7.686 7.295 0.391 RESID 60 (S): N 122.795 122.795 114.401 8.394 RESID 60 (S): HA 4.601 4.601 4.795 -0.194 RESID 60 (S): CA 57.598 57.598 54.736 2.862 RESID 60 (S): CB 62.511 62.511 64.962 -2.451 RESID 60 (S): H 9.088 9.088 8.284 0.804 RESID 61 (P): HA 4.215 4.215 4.528 -0.313 RESID 61 (P): CA 66.622 66.622 64.270 2.352 RESID 61 (P): CB 31.961 31.961 31.955 0.006 RESID 62 (N): N 113.170 113.170 116.709 -3.539 RESID 62 (N): HA 4.377 4.377 4.768 -0.391 RESID 62 (N): CA 56.416 56.416 55.252 1.164 RESID 62 (N): CB 38.004 38.004 39.882 -1.878 RESID 62 (N): H 8.389 8.389 8.453 -0.064 RESID 63 (E): N 120.222 120.222 120.634 -0.412 RESID 63 (E): HA 3.752 3.752 4.113 -0.361 RESID 63 (E): CA 59.668 59.668 58.494 1.174 RESID 63 (E): CB 37.837 37.837 29.089 8.748 RESID 63 (E): H 7.428 7.428 7.543 -0.115 RESID 64 (A): N 120.568 120.568 122.176 -1.608 RESID 64 (A): HA 4.076 4.076 4.060 0.016 RESID 64 (A): CA 54.820 54.820 55.388 -0.568 RESID 64 (A): CB 18.342 18.342 18.537 -0.195 RESID 64 (A): H 8.640 8.640 7.808 0.832 RESID 65 (K): N 115.104 115.104 116.536 -1.432 RESID 65 (K): HA 3.623 3.623 4.022 -0.399 RESID 65 (K): CA 60.876 60.876 59.157 1.718 RESID 65 (K): CB 32.852 32.852 32.186 0.666 RESID 65 (K): H 7.472 7.472 8.267 -0.795 RESID 66 (V): N 116.911 116.911 119.202 -2.291 RESID 66 (V): HA 3.551 3.551 4.001 -0.450 RESID 66 (V): CA 67.304 67.304 64.361 2.943 RESID 66 (V): CB 31.543 31.543 32.045 -0.502 RESID 66 (V): H 7.045 7.045 7.291 -0.246 RESID 67 (E): N 120.755 120.755 119.937 0.818 RESID 67 (E): HA 4.042 4.042 4.151 -0.109 RESID 67 (E): CA 58.409 58.409 59.912 -1.503 RESID 67 (E): CB 32.935 32.935 29.755 3.180 RESID 67 (E): H 8.439 8.439 8.539 -0.099 RESID 68 (V): N 119.280 119.280 116.108 3.172 RESID 68 (V): HA 3.355 3.355 3.768 -0.413 RESID 68 (V): CA 67.433 67.433 66.138 1.295 RESID 68 (V): CB 30.652 30.652 31.008 -0.355 RESID 68 (V): H 8.473 8.473 8.087 0.386 RESID 69 (L): N 117.578 117.578 119.649 -2.071 RESID 69 (L): HA 3.958 3.958 4.018 -0.060 RESID 69 (L): CA 58.357 58.357 57.490 0.867 RESID 69 (L): CB 42.098 42.098 41.346 0.752 RESID 69 (L): H 7.292 7.292 7.696 -0.404 RESID 70 (L): N 118.482 118.482 118.734 -0.252 RESID 70 (L): HA 3.981 3.981 3.964 0.017 RESID 70 (L): CA 58.374 58.374 58.164 0.210 RESID 70 (L): CB 42.181 42.181 41.781 0.400 RESID 70 (L): H 8.237 8.237 7.545 0.692 RESID 71 (E): N 123.582 123.582 120.160 3.422 RESID 71 (E): HA 3.724 3.724 3.953 -0.229 RESID 71 (E): CA 61.083 61.083 59.337 1.746 RESID 71 (E): CB 37.308 37.308 29.424 7.885 RESID 71 (E): H 8.915 8.915 7.778 1.137 RESID 72 (A): N 123.321 123.321 122.288 1.033 RESID 72 (A): HA 4.064 4.064 3.995 0.069 RESID 72 (A): CA 55.700 55.700 55.138 0.562 RESID 72 (A): CB 17.841 17.841 18.234 -0.393 RESID 72 (A): H 8.994 8.994 7.976 1.018 RESID 73 (L): N 118.574 118.574 118.910 -0.336 RESID 73 (L): HA 3.958 3.958 4.034 -0.076 RESID 73 (L): CA 58.236 58.236 57.524 0.712 RESID 73 (L): CB 42.348 42.348 41.948 0.400 RESID 73 (L): H 8.544 8.544 7.369 1.175 RESID 74 (T): N 115.785 115.785 115.860 -0.075 RESID 74 (T): HA 3.578 3.578 3.855 -0.277 RESID 74 (T): CA 68.727 68.727 67.312 1.415 RESID 74 (T): CB 67.691 67.691 68.492 -0.801 RESID 74 (T): H 8.137 8.137 8.092 0.045 RESID 75 (A): N 123.543 123.543 123.287 0.256 RESID 75 (A): HA 3.696 3.696 4.340 -0.644 RESID 75 (A): CA 55.562 55.562 54.901 0.661 RESID 75 (A): CB 19.373 19.373 18.436 0.937 RESID 75 (A): H 8.585 8.585 7.610 0.975 RESID 76 (A): N 118.729 118.729 120.770 -2.041 RESID 76 (A): HA 3.774 3.774 4.051 -0.277 RESID 76 (A): CA 55.441 55.441 54.410 1.031 RESID 76 (A): CB 18.148 18.148 18.629 -0.481 RESID 76 (A): H 8.199 8.199 7.256 0.943 RESID 77 (L): N 117.321 117.321 119.435 -2.114 RESID 77 (L): HA 3.875 3.875 3.827 0.048 RESID 77 (L): CA 58.202 58.202 57.913 0.289 RESID 77 (L): CB 40.622 40.622 41.724 -1.102 RESID 77 (L): H 8.265 8.265 8.772 -0.507 RESID 78 (Q): N 121.687 121.687 117.894 3.793 RESID 78 (Q): HA 3.813 3.813 4.012 -0.199 RESID 78 (Q): CA 58.633 58.633 58.425 0.208 RESID 78 (Q): CB 32.439 32.439 28.295 4.144 RESID 78 (Q): H 8.776 8.776 8.031 0.745 RESID 79 (L): N 120.042 120.042 120.672 -0.630 RESID 79 (L): HA 4.008 4.008 4.159 -0.151 RESID 79 (L): CA 57.736 57.736 57.463 0.273 RESID 79 (L): CB 42.543 42.543 42.227 0.316 RESID 79 (L): H 7.990 7.990 7.335 0.655 RESID 80 (L): N 122.157 122.157 120.389 1.768 RESID 80 (L): HA 3.824 3.824 4.024 -0.200 RESID 80 (L): CA 58.089 58.089 57.128 0.961 RESID 80 (L): CB 42.404 42.404 39.976 2.428 RESID 80 (L): H 8.454 8.454 8.467 -0.013 RESID 81 (S): N 114.179 114.179 115.135 -0.956 RESID 81 (S): HA 3.897 3.897 4.252 -0.355 RESID 81 (S): CA 61.756 61.756 60.951 0.805 RESID 81 (S): CB 63.486 63.486 62.994 0.492 RESID 81 (S): H 8.006 8.006 7.958 0.048 RESID 82 (S): N 113.392 113.392 114.649 -1.257 RESID 82 (S): HA 4.718 4.718 4.706 0.012 RESID 82 (S): CA 57.718 57.718 58.031 -0.313 RESID 82 (S): CB 64.377 64.377 64.121 0.256 RESID 82 (S): H 7.160 7.160 8.099 -0.939 RESID 83 (S): N 117.607 117.607 118.954 -1.347 RESID 83 (S): HA 4.885 4.885 4.706 0.179 RESID 83 (S): CA 59.263 59.263 58.358 0.905 RESID 83 (S): CB 65.352 65.352 64.425 0.927 RESID 83 (S): H 7.369 7.369 7.784 -0.415 RESID 84 (T): N 117.656 117.656 115.548 2.108 RESID 84 (T): HA 4.545 4.545 4.471 0.074 RESID 84 (T): CA 62.006 62.006 62.396 -0.390 RESID 84 (T): CB 69.724 69.724 69.336 0.388 RESID 84 (T): H 8.488 8.488 8.101 0.387 RESID 85 (L): N 130.429 130.429 119.872 10.557 RESID 85 (L): HA 4.288 4.288 4.105 0.183 RESID 85 (L): CA 56.295 56.295 55.224 1.071 RESID 85 (L): CB 42.390 42.390 40.496 1.893 RESID 85 (L): H 8.878 8.878 7.702 1.176 RESID 86 (G): N 112.150 112.150 107.303 4.847 RESID 86 (G): CA 43.802 43.802 45.611 -1.809 RESID 86 (G): H 7.901 7.901 8.927 -1.026 RESID 87 (A): N 122.559 122.559 122.463 0.096 RESID 87 (A): HA 4.284 4.284 4.488 -0.204 RESID 87 (A): CA 51.955 51.955 52.124 -0.169 RESID 87 (A): CB 19.345 19.345 19.686 -0.341 RESID 87 (A): H 8.113 8.113 7.613 0.500 RESID 88 (V): N 122.375 122.375 118.211 4.164 RESID 88 (V): HA 3.807 3.807 4.283 -0.476 RESID 88 (V): CA 62.964 62.964 62.782 0.182 RESID 88 (V): CB 32.629 32.629 32.834 -0.205 RESID 88 (V): H 8.447 8.447 8.333 0.114 RESID 89 (D): N 127.408 127.408 119.560 7.848 RESID 89 (D): HA 4.858 4.858 4.467 0.391 RESID 89 (D): CA 52.602 52.602 54.610 -2.008 RESID 89 (D): CB 40.817 40.817 40.214 0.603 RESID 89 (D): H 8.570 8.570 8.427 0.143 RESID 90 (T): N 116.481 116.481 109.948 6.533 RESID 90 (T): HA 3.953 3.953 4.097 -0.144 RESID 90 (T): CA 63.879 63.879 64.129 -0.249 RESID 90 (T): CB 68.833 68.833 69.104 -0.271 RESID 90 (T): H 8.539 8.539 8.277 0.262 RESID 91 (T): N 114.681 114.681 116.595 -1.914 RESID 91 (T): HA 4.182 4.182 4.280 -0.098 RESID 91 (T): CA 64.750 64.750 64.284 0.466 RESID 91 (T): CB 69.055 69.055 68.673 0.382 RESID 91 (T): H 8.335 8.335 7.975 0.360 RESID 92 (S): N 114.236 114.236 116.839 -2.603 RESID 92 (S): HA 4.668 4.668 4.660 0.008 RESID 92 (S): CA 58.460 58.460 58.223 0.237 RESID 92 (S): CB 64.433 64.433 63.639 0.794 RESID 92 (S): H 7.642 7.642 7.606 0.036 RESID 93 (I): N 122.128 122.128 123.136 -1.008 RESID 93 (I): HA 3.813 3.813 3.694 0.119 RESID 93 (I): CA 65.130 65.130 65.055 0.075 RESID 93 (I): CB 38.199 38.199 37.246 0.953 RESID 93 (I): H 7.276 7.276 7.222 0.054 RESID 94 (G): N 108.426 108.426 107.272 1.154 RESID 94 (G): CA 46.999 46.999 46.875 0.124 RESID 94 (G): H 8.756 8.756 8.478 0.278 RESID 95 (L): N 123.674 123.674 122.693 0.981 RESID 95 (L): HA 4.282 4.282 4.131 0.151 RESID 95 (L): CA 58.029 58.029 57.598 0.431 RESID 95 (L): CB 41.262 41.262 41.795 -0.533 RESID 95 (L): H 7.568 7.568 7.313 0.255 RESID 96 (T): N 119.717 119.717 115.866 3.851 RESID 96 (T): HA 3.837 3.837 3.863 -0.026 RESID 96 (T): CA 66.683 66.683 67.339 -0.656 RESID 96 (T): CB 67.969 67.969 68.592 -0.623 RESID 96 (T): H 8.430 8.430 8.692 -0.262 RESID 97 (S): N 117.285 117.285 116.470 0.815 RESID 97 (S): HA 4.094 4.094 4.042 0.052 RESID 97 (S): CA 62.507 62.507 61.627 0.880 RESID 97 (S): CB 62.845 62.845 62.943 -0.098 RESID 97 (S): H 9.000 9.000 8.225 0.775 RESID 98 (N): N 121.846 121.846 119.203 2.643 RESID 98 (N): HA 4.388 4.388 4.518 -0.130 RESID 98 (N): CA 56.882 56.882 55.346 1.536 RESID 98 (N): CB 38.834 38.834 38.482 0.352 RESID 98 (N): H 7.939 7.939 7.667 0.272 RESID 99 (S): N 117.585 117.585 117.513 0.072 RESID 99 (S): HA 4.204 4.204 4.137 0.067 RESID 99 (S): CA 62.886 62.886 62.058 0.828 RESID 99 (S): CB 62.984 62.984 62.895 0.089 RESID 99 (S): H 8.370 8.370 7.670 0.700 RESID 100 (V): N 121.524 121.524 119.250 2.274 RESID 100 (V): HA 3.551 3.551 3.027 0.524 RESID 100 (V): CA 67.951 67.951 66.076 1.875 RESID 100 (V): CB 31.654 31.654 30.821 0.833 RESID 100 (V): H 8.565 8.565 7.680 0.885 RESID 101 (S): N 113.005 113.005 116.312 -3.307 RESID 101 (S): HA 3.875 3.875 4.092 -0.217 RESID 101 (S): CA 62.326 62.326 62.390 -0.064 RESID 101 (S): CB 63.263 63.263 62.943 0.320 RESID 101 (S): H 8.272 8.272 7.734 0.538 RESID 102 (K): N 119.357 119.357 120.665 -1.308 RESID 102 (K): HA 4.020 4.020 4.159 -0.139 RESID 102 (K): CA 59.599 59.599 58.980 0.619 RESID 102 (K): CB 33.143 33.143 32.465 0.678 RESID 102 (K): H 7.953 7.953 7.707 0.246 RESID 103 (A): N 120.882 120.882 123.228 -2.346 RESID 103 (A): HA 4.243 4.243 4.127 0.116 RESID 103 (A): CA 54.587 54.587 55.107 -0.520 RESID 103 (A): CB 20.626 20.626 18.570 2.056 RESID 103 (A): H 8.049 8.049 8.188 -0.139 RESID 104 (V): N 116.191 116.191 119.014 -2.823 RESID 104 (V): HA 3.249 3.249 3.658 -0.409 RESID 104 (V): CA 67.114 67.114 66.969 0.145 RESID 104 (V): CB 31.014 31.014 31.761 -0.747 RESID 104 (V): H 8.572 8.572 8.647 -0.075 RESID 105 (A): N 121.884 121.884 120.282 1.602 RESID 105 (A): HA 3.891 3.891 4.267 -0.376 RESID 105 (A): CA 55.303 55.303 54.414 0.889 RESID 105 (A): CB 18.482 18.482 18.399 0.083 RESID 105 (A): H 8.347 8.347 7.612 0.736 RESID 106 (Q): N 113.657 113.657 118.485 -4.828 RESID 106 (Q): HA 4.031 4.031 4.173 -0.142 RESID 106 (Q): CA 58.348 58.348 58.255 0.092 RESID 106 (Q): CB 35.247 35.247 29.011 6.236 RESID 106 (Q): H 7.838 7.838 7.932 -0.094 RESID 107 (A): N 117.818 117.818 120.961 -3.143 RESID 107 (A): HA 4.254 4.254 4.410 -0.156 RESID 107 (A): CA 54.155 54.155 53.882 0.273 RESID 107 (A): CB 22.158 22.158 19.154 3.004 RESID 107 (A): H 8.145 8.145 7.920 0.225 RESID 108 (L): N 113.428 113.428 118.620 -5.192 RESID 108 (L): HA 4.422 4.422 4.251 0.171 RESID 108 (L): CA 54.405 54.405 56.047 -1.642 RESID 108 (L): CB 42.655 42.655 42.431 0.224 RESID 108 (L): H 8.341 8.341 8.068 0.273 N HA C CA CB H RESID 3 (F): 0.245 -0.257 ----- 1.918 -0.027 -0.445 RESID 4 (G): -1.378 ----- ----- 0.406 ----- 0.285 RESID 5 (L): 1.899 -0.164 ----- 0.160 0.132 0.242 RESID 6 (V): 3.614 -0.191 ----- 0.679 0.976 0.048 RESID 7 (L): 3.073 0.041 ----- 0.593 0.372 0.701 RESID 8 (N): -0.682 0.040 ----- -0.229 -0.516 0.048 RESID 9 (S): -0.902 0.068 ----- -0.579 0.535 -0.507 RESID 10 (P): ----- -0.017 ----- 0.264 0.002 ----- RESID 11 (N): 0.110 0.192 ----- 0.853 2.097 0.119 RESID 12 (G): 14.611 ----- ----- -0.815 ----- -0.317 RESID 13 (L): 4.740 -0.708 ----- 2.571 1.602 0.847 RESID 14 (R): -5.782 0.109 ----- -0.657 -0.246 -0.063 RESID 15 (S): 4.516 0.019 ----- 0.234 1.178 0.559 RESID 16 (P): ----- 0.061 ----- 0.395 -0.169 ----- RESID 17 (Q): -0.119 0.036 ----- 0.547 0.603 -0.107 RESID 18 (A): 0.003 -0.191 ----- 0.586 0.988 0.244 RESID 19 (K): -2.247 -0.251 ----- 1.427 -0.628 -0.092 RESID 20 (A): -2.102 0.150 ----- 0.002 -0.196 -0.157 RESID 21 (R): -0.555 0.054 ----- 1.342 1.771 -0.033 RESID 22 (I): 2.722 -0.145 ----- 0.878 0.477 1.094 RESID 23 (N): 0.601 -0.050 ----- 0.430 0.568 0.468 RESID 24 (N): -0.757 0.021 ----- 0.824 -0.122 0.332 RESID 25 (L): 1.419 0.111 ----- -0.478 1.083 0.685 RESID 26 (A): 3.242 -0.190 ----- 0.909 -1.197 0.616 RESID 27 (S): 0.453 -0.280 ----- 1.975 -1.092 0.606 RESID 28 (A): -0.749 0.157 ----- 0.068 -0.705 0.208 RESID 29 (L): 0.466 -0.195 ----- -0.018 1.046 0.204 RESID 30 (S): 0.087 -0.051 ----- 1.001 0.010 0.057 RESID 31 (T): -5.187 0.209 ----- -1.282 0.080 -0.422 RESID 32 (A): -0.299 0.117 ----- -0.625 1.214 0.289 RESID 33 (V): -1.741 0.316 ----- -1.626 0.795 -0.573 RESID 34 (G): -0.641 ----- ----- -0.531 ----- -0.659 RESID 35 (R): 0.408 0.058 ----- 0.829 0.134 0.281 RESID 36 (N): -2.208 0.089 ----- 0.770 0.313 0.612 RESID 37 (G): -1.252 ----- ----- -0.879 ----- -0.074 RESID 38 (V): 1.410 0.149 ----- -0.312 -0.035 0.744 RESID 39 (D): 0.108 -0.208 ----- 0.652 0.578 0.484 RESID 40 (V): 2.254 -0.217 ----- 2.547 0.896 -0.092 RESID 41 (N): 3.864 0.102 ----- 0.209 -0.631 0.674 RESID 42 (A): 2.235 -0.016 ----- 0.351 0.089 0.758 RESID 43 (F): -0.265 0.349 ----- -3.422 0.057 -0.034 RESID 44 (T): 2.476 0.267 ----- 2.485 -0.283 -0.049 RESID 45 (S): -0.224 -0.097 ----- 0.281 -0.303 0.256 RESID 46 (G): -0.641 ----- ----- 0.463 ----- 0.419 RESID 47 (L): 0.162 -0.175 ----- 1.161 1.067 0.783 RESID 48 (R): -0.362 -0.138 ----- 0.327 0.625 0.483 RESID 49 (A): 1.650 -0.097 ----- 0.310 -0.100 0.580 RESID 50 (T): -1.397 -0.237 ----- -0.117 -0.190 -0.309 RESID 51 (L): -1.512 -0.281 ----- 0.395 1.023 -0.678 RESID 52 (S): 1.033 0.042 ----- 0.352 0.050 0.558 RESID 53 (N): -0.237 0.112 ----- -0.016 0.748 -0.162 RESID 54 (L): -0.515 -0.021 ----- -0.150 1.071 -0.907 RESID 55 (G): 3.645 ----- ----- 1.254 ----- -0.030 RESID 56 (D): 3.086 -0.081 ----- 1.483 -0.771 0.691 RESID 57 (S): -1.098 -0.120 ----- -0.448 0.415 -0.191 RESID 58 (G): 2.571 ----- ----- 0.715 ----- 0.391 RESID 59 (M): 3.232 -0.447 ----- 2.105 0.042 0.391 RESID 60 (S): 8.394 -0.194 ----- 2.862 -2.451 0.804 RESID 61 (P): ----- -0.313 ----- 2.352 0.006 ----- RESID 62 (N): -3.539 -0.391 ----- 1.164 -1.878 -0.064 RESID 63 (E): -0.412 -0.361 ----- 1.174 8.748 -0.115 RESID 64 (A): -1.608 0.016 ----- -0.568 -0.195 0.832 RESID 65 (K): -1.432 -0.399 ----- 1.718 0.666 -0.795 RESID 66 (V): -2.291 -0.450 ----- 2.943 -0.502 -0.246 RESID 67 (E): 0.818 -0.109 ----- -1.503 3.180 -0.099 RESID 68 (V): 3.172 -0.413 ----- 1.295 -0.355 0.386 RESID 69 (L): -2.071 -0.060 ----- 0.867 0.752 -0.404 RESID 70 (L): -0.252 0.017 ----- 0.210 0.400 0.692 RESID 71 (E): 3.422 -0.229 ----- 1.746 7.885 1.137 RESID 72 (A): 1.033 0.069 ----- 0.562 -0.393 1.018 RESID 73 (L): -0.336 -0.076 ----- 0.712 0.400 1.175 RESID 74 (T): -0.075 -0.277 ----- 1.415 -0.801 0.045 RESID 75 (A): 0.256 -0.644 ----- 0.661 0.937 0.975 RESID 76 (A): -2.041 -0.277 ----- 1.031 -0.481 0.943 RESID 77 (L): -2.114 0.048 ----- 0.289 -1.102 -0.507 RESID 78 (Q): 3.793 -0.199 ----- 0.208 4.144 0.745 RESID 79 (L): -0.630 -0.151 ----- 0.273 0.316 0.655 RESID 80 (L): 1.768 -0.200 ----- 0.961 2.428 -0.013 RESID 81 (S): -0.956 -0.355 ----- 0.805 0.492 0.048 RESID 82 (S): -1.257 0.012 ----- -0.313 0.256 -0.939 RESID 83 (S): -1.347 0.179 ----- 0.905 0.927 -0.415 RESID 84 (T): 2.108 0.074 ----- -0.390 0.388 0.387 RESID 85 (L): 10.557 0.183 ----- 1.071 1.893 1.176 RESID 86 (G): 4.847 ----- ----- -1.809 ----- -1.026 RESID 87 (A): 0.096 -0.204 ----- -0.169 -0.341 0.500 RESID 88 (V): 4.164 -0.476 ----- 0.182 -0.205 0.114 RESID 89 (D): 7.848 0.391 ----- -2.008 0.603 0.143 RESID 90 (T): 6.533 -0.144 ----- -0.249 -0.271 0.262 RESID 91 (T): -1.914 -0.098 ----- 0.466 0.382 0.360 RESID 92 (S): -2.603 0.008 ----- 0.237 0.794 0.036 RESID 93 (I): -1.008 0.119 ----- 0.075 0.953 0.054 RESID 94 (G): 1.154 ----- ----- 0.124 ----- 0.278 RESID 95 (L): 0.981 0.151 ----- 0.431 -0.533 0.255 RESID 96 (T): 3.851 -0.026 ----- -0.656 -0.623 -0.262 RESID 97 (S): 0.815 0.052 ----- 0.880 -0.098 0.775 RESID 98 (N): 2.643 -0.130 ----- 1.536 0.352 0.272 RESID 99 (S): 0.072 0.067 ----- 0.828 0.089 0.700 RESID 100 (V): 2.274 0.524 ----- 1.875 0.833 0.885 RESID 101 (S): -3.307 -0.217 ----- -0.064 0.320 0.538 RESID 102 (K): -1.308 -0.139 ----- 0.619 0.678 0.246 RESID 103 (A): -2.346 0.116 ----- -0.520 2.056 -0.139 RESID 104 (V): -2.823 -0.409 ----- 0.145 -0.747 -0.075 RESID 105 (A): 1.602 -0.376 ----- 0.889 0.083 0.736 RESID 106 (Q): -4.828 -0.142 ----- 0.092 6.236 -0.094 RESID 107 (A): -3.143 -0.156 ----- 0.273 3.004 0.225 RESID 108 (L): -5.192 0.171 ----- -1.642 0.224 0.273 DATA CS_STAT_INFO N RMS: 3.124 ppm Count: 104 Average Difference: -0.588 +/- 3.083 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 115 Average Difference: 0.063 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 107 Average Difference: -0.440 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.686 ppm Count: 98 Average Difference: -0.555 +/- 1.601 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 104 Average Difference: -0.221 +/- 0.491 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 116.644 0.468 RESID 2 (S): HA 4.500 4.500 4.167 0.333 RESID 2 (S): CA 58.547 58.547 57.872 0.675 RESID 2 (S): CB 63.820 63.820 64.210 -0.390 RESID 2 (S): H 8.748 8.748 8.169 0.579 RESID 3 (F): N 123.783 123.783 121.680 2.103 RESID 3 (F): HA 4.221 4.221 4.555 -0.334 RESID 3 (F): CA 61.091 61.091 58.942 2.149 RESID 3 (F): CB 38.867 38.867 38.820 0.047 RESID 3 (F): H 8.398 8.398 8.668 -0.270 RESID 4 (G): N 106.435 106.435 107.232 -0.797 RESID 4 (G): CA 47.219 47.219 46.485 0.734 RESID 4 (G): H 8.699 8.699 8.146 0.553 RESID 5 (L): N 121.041 121.041 119.627 1.414 RESID 5 (L): HA 4.131 4.131 4.246 -0.115 RESID 5 (L): CA 57.606 57.606 56.787 0.819 RESID 5 (L): CB 41.791 41.791 41.525 0.266 RESID 5 (L): H 7.590 7.590 7.404 0.186 RESID 6 (V): N 118.980 118.980 114.245 4.735 RESID 6 (V): HA 3.701 3.701 3.792 -0.091 RESID 6 (V): CA 65.768 65.768 65.411 0.357 RESID 6 (V): CB 32.323 32.323 31.771 0.552 RESID 6 (V): H 7.630 7.630 7.542 0.088 RESID 7 (L): N 120.127 120.127 116.507 3.620 RESID 7 (L): HA 4.260 4.260 4.213 0.047 RESID 7 (L): CA 57.071 57.071 56.493 0.578 RESID 7 (L): CB 41.791 41.791 41.636 0.155 RESID 7 (L): H 8.171 8.171 7.486 0.685 RESID 8 (N): N 114.592 114.592 115.947 -1.355 RESID 8 (N): HA 4.824 4.824 4.706 0.118 RESID 8 (N): CA 52.723 52.723 53.416 -0.693 RESID 8 (N): CB 39.341 39.341 39.499 -0.158 RESID 8 (N): H 7.602 7.602 7.544 0.058 RESID 9 (S): N 116.029 116.029 116.892 -0.863 RESID 9 (S): HA 4.690 4.690 4.492 0.198 RESID 9 (S): CA 56.675 56.675 58.010 -1.335 RESID 9 (S): CB 64.210 64.210 63.624 0.586 RESID 9 (S): H 7.186 7.186 7.833 -0.647 RESID 10 (P): HA 4.439 4.439 4.462 -0.023 RESID 10 (P): CA 64.707 64.707 64.410 0.297 RESID 10 (P): CB 32.044 32.044 31.933 0.110 RESID 11 (N): N 114.702 114.702 112.899 1.803 RESID 11 (N): HA 5.059 5.059 4.834 0.225 RESID 11 (N): CA 52.766 52.766 51.833 0.933 RESID 11 (N): CB 40.287 40.287 38.116 2.171 RESID 11 (N): H 8.150 8.150 7.786 0.364 RESID 12 (G): N 122.938 122.938 108.988 13.950 RESID 12 (G): CA 44.121 44.121 45.862 -1.741 RESID 12 (G): H 7.324 7.324 7.745 -0.421 RESID 13 (L): N 124.662 124.662 120.296 4.366 RESID 13 (L): HA 3.729 3.729 4.570 -0.841 RESID 13 (L): CA 58.020 58.020 55.301 2.719 RESID 13 (L): CB 43.685 43.685 42.297 1.388 RESID 13 (L): H 9.253 9.253 8.158 1.095 RESID 14 (R): N 113.071 113.071 119.395 -6.324 RESID 14 (R): HA 4.288 4.288 4.226 0.062 RESID 14 (R): CA 56.390 56.390 57.214 -0.824 RESID 14 (R): CB 30.039 30.039 30.415 -0.376 RESID 14 (R): H 8.168 8.168 7.958 0.210 RESID 15 (S): N 118.055 118.055 113.832 4.223 RESID 15 (S): HA 4.690 4.690 4.696 -0.006 RESID 15 (S): CA 57.520 57.520 57.793 -0.273 RESID 15 (S): CB 65.463 65.463 64.153 1.310 RESID 15 (S): H 8.264 8.264 7.707 0.557 RESID 16 (P): HA 4.377 4.377 4.313 0.064 RESID 16 (P): CA 65.354 65.354 65.019 0.335 RESID 16 (P): CB 31.766 31.766 31.964 -0.198 RESID 17 (Q): N 117.374 117.374 117.957 -0.583 RESID 17 (Q): HA 4.115 4.115 4.034 0.081 RESID 17 (Q): CA 59.271 59.271 58.845 0.426 RESID 17 (Q): CB 27.894 27.894 27.147 0.747 RESID 17 (Q): H 8.661 8.661 8.816 -0.155 RESID 18 (A): N 122.904 122.904 122.826 0.078 RESID 18 (A): HA 3.869 3.869 4.101 -0.232 RESID 18 (A): CA 55.389 55.389 54.524 0.865 RESID 18 (A): CB 19.317 19.317 18.372 0.945 RESID 18 (A): H 7.785 7.785 8.109 -0.324 RESID 19 (K): N 116.947 116.947 119.108 -2.161 RESID 19 (K): HA 3.752 3.752 4.040 -0.288 RESID 19 (K): CA 60.730 60.730 59.233 1.497 RESID 19 (K): CB 31.599 31.599 32.288 -0.689 RESID 19 (K): H 7.410 7.410 7.503 -0.093 RESID 20 (A): N 119.887 119.887 122.000 -2.113 RESID 20 (A): HA 4.171 4.171 4.023 0.148 RESID 20 (A): CA 55.009 55.009 55.028 -0.019 RESID 20 (A): CB 18.287 18.287 18.487 -0.200 RESID 20 (A): H 7.362 7.362 7.603 -0.241 RESID 21 (R): N 118.182 118.182 118.715 -0.533 RESID 21 (R): HA 4.048 4.048 4.028 0.020 RESID 21 (R): CA 60.592 60.592 59.260 1.332 RESID 21 (R): CB 32.016 32.016 30.287 1.729 RESID 21 (R): H 7.502 7.502 7.593 -0.091 RESID 22 (I): N 122.484 122.484 119.900 2.584 RESID 22 (I): HA 3.545 3.545 3.704 -0.159 RESID 22 (I): CA 66.010 66.010 65.242 0.768 RESID 22 (I): CB 38.004 38.004 37.509 0.495 RESID 22 (I): H 9.258 9.258 7.994 1.264 RESID 23 (N): N 119.721 119.721 118.610 1.111 RESID 23 (N): HA 4.277 4.277 4.337 -0.060 RESID 23 (N): CA 57.158 57.158 56.876 0.282 RESID 23 (N): CB 38.951 38.951 38.334 0.617 RESID 23 (N): H 8.395 8.395 7.970 0.425 RESID 24 (N): N 117.554 117.554 118.338 -0.784 RESID 24 (N): HA 4.495 4.495 4.501 -0.006 RESID 24 (N): CA 56.459 56.459 55.712 0.747 RESID 24 (N): CB 37.954 37.954 37.981 -0.027 RESID 24 (N): H 8.002 8.002 7.653 0.349 RESID 25 (L): N 123.367 123.367 121.896 1.471 RESID 25 (L): HA 4.154 4.154 4.131 0.023 RESID 25 (L): CA 57.917 57.917 58.524 -0.607 RESID 25 (L): CB 42.933 42.933 41.959 0.974 RESID 25 (L): H 8.235 8.235 7.574 0.661 RESID 26 (A): N 123.137 123.137 120.184 2.953 RESID 26 (A): HA 3.869 3.869 4.203 -0.334 RESID 26 (A): CA 55.708 55.708 54.821 0.887 RESID 26 (A): CB 16.950 16.950 18.188 -1.238 RESID 26 (A): H 9.068 9.068 8.373 0.695 RESID 27 (S): N 113.809 113.809 113.073 0.736 RESID 27 (S): HA 4.182 4.182 4.480 -0.298 RESID 27 (S): CA 62.075 62.075 60.073 2.002 RESID 27 (S): CB 62.929 62.929 64.057 -1.128 RESID 27 (S): H 8.004 8.004 7.377 0.627 RESID 28 (A): N 124.782 124.782 125.663 -0.881 RESID 28 (A): HA 4.204 4.204 4.058 0.146 RESID 28 (A): CA 55.260 55.260 55.239 0.021 RESID 28 (A): CB 17.702 17.702 18.426 -0.724 RESID 28 (A): H 7.970 7.970 7.984 -0.014 RESID 29 (L): N 117.907 117.907 117.693 0.214 RESID 29 (L): HA 3.824 3.824 3.860 -0.036 RESID 29 (L): CA 57.995 57.995 58.113 -0.118 RESID 29 (L): CB 42.526 42.526 41.402 1.124 RESID 29 (L): H 8.960 8.960 8.730 0.230 RESID 30 (S): N 112.859 112.859 112.007 0.852 RESID 30 (S): HA 4.076 4.076 4.086 -0.010 RESID 30 (S): CA 61.998 61.998 60.827 1.171 RESID 30 (S): CB 63.012 63.012 62.910 0.102 RESID 30 (S): H 7.951 7.951 7.929 0.022 RESID 31 (T): N 109.820 109.820 115.642 -5.822 RESID 31 (T): HA 4.472 4.472 4.236 0.236 RESID 31 (T): CA 62.731 62.731 64.404 -1.673 RESID 31 (T): CB 69.362 69.362 69.134 0.228 RESID 31 (T): H 7.164 7.164 7.456 -0.292 RESID 32 (A): N 122.926 122.926 122.873 0.053 RESID 32 (A): HA 4.427 4.427 4.323 0.104 RESID 32 (A): CA 53.085 53.085 53.504 -0.419 RESID 32 (A): CB 20.626 20.626 19.688 0.938 RESID 32 (A): H 7.997 7.997 7.719 0.278 RESID 33 (V): N 116.339 116.339 118.021 -1.682 RESID 33 (V): HA 4.461 4.461 4.127 0.334 RESID 33 (V): CA 61.601 61.601 62.943 -1.342 RESID 33 (V): CB 32.629 32.629 31.797 0.832 RESID 33 (V): H 7.550 7.550 8.061 -0.511 RESID 34 (G): N 113.114 113.114 114.011 -0.897 RESID 34 (G): CA 45.269 45.269 45.867 -0.598 RESID 34 (G): H 7.886 7.886 8.561 -0.675 RESID 35 (R): N 120.709 120.709 120.415 0.294 RESID 35 (R): HA 4.383 4.383 4.314 0.069 RESID 35 (R): CA 57.900 57.900 56.868 1.032 RESID 35 (R): CB 29.872 29.872 29.822 0.050 RESID 35 (R): H 8.773 8.773 8.545 0.228 RESID 36 (N): N 114.578 114.578 116.772 -2.194 RESID 36 (N): HA 4.824 4.824 4.735 0.089 RESID 36 (N): CA 53.094 53.094 52.297 0.797 RESID 36 (N): CB 38.617 38.617 38.269 0.348 RESID 36 (N): H 8.628 8.628 7.984 0.644 RESID 37 (G): N 108.462 108.462 110.044 -1.582 RESID 37 (G): CA 44.717 44.717 45.827 -1.110 RESID 37 (G): H 7.880 7.880 7.998 -0.118 RESID 38 (V): N 121.761 121.761 120.458 1.303 RESID 38 (V): HA 4.377 4.377 4.265 0.112 RESID 38 (V): CA 61.066 61.066 61.477 -0.411 RESID 38 (V): CB 33.771 33.771 34.152 -0.381 RESID 38 (V): H 8.565 8.565 7.731 0.834 RESID 39 (D): N 127.585 127.585 127.901 -0.316 RESID 39 (D): HA 4.651 4.651 4.889 -0.238 RESID 39 (D): CA 53.845 53.845 52.923 0.922 RESID 39 (D): CB 41.429 41.429 40.831 0.598 RESID 39 (D): H 9.007 9.007 8.536 0.471 RESID 40 (V): N 129.021 129.021 126.089 2.932 RESID 40 (V): HA 3.495 3.495 3.838 -0.343 RESID 40 (V): CA 67.399 67.399 65.695 1.704 RESID 40 (V): CB 32.351 32.351 31.700 0.651 RESID 40 (V): H 8.632 8.632 8.473 0.159 RESID 41 (N): N 122.301 122.301 118.090 4.211 RESID 41 (N): HA 4.450 4.450 4.352 0.098 RESID 41 (N): CA 57.011 57.011 56.699 0.312 RESID 41 (N): CB 37.837 37.837 38.198 -0.361 RESID 41 (N): H 8.673 8.673 8.590 0.083 RESID 42 (A): N 124.313 124.313 122.412 1.901 RESID 42 (A): HA 4.198 4.198 4.251 -0.053 RESID 42 (A): CA 54.871 54.871 54.609 0.262 RESID 42 (A): CB 18.677 18.677 18.549 0.128 RESID 42 (A): H 8.420 8.420 7.718 0.703 RESID 43 (F): N 119.198 119.198 119.730 -0.532 RESID 43 (F): HA 4.483 4.483 4.205 0.278 RESID 43 (F): CA 58.167 58.167 59.110 -0.943 RESID 43 (F): CB 39.174 39.174 38.517 0.657 RESID 43 (F): H 8.611 8.611 8.806 -0.195 RESID 44 (T): N 116.700 116.700 114.199 2.501 RESID 44 (T): HA 4.349 4.349 3.755 0.594 RESID 44 (T): CA 68.443 68.443 65.697 2.746 RESID 44 (T): CB 68.248 68.248 68.358 -0.109 RESID 44 (T): H 8.881 8.881 8.730 0.151 RESID 45 (S): N 116.018 116.018 116.897 -0.879 RESID 45 (S): HA 4.117 4.117 4.187 -0.070 RESID 45 (S): CA 62.507 62.507 62.306 0.201 RESID 45 (S): CB 62.706 62.706 62.996 -0.290 RESID 45 (S): H 8.020 8.020 7.732 0.288 RESID 46 (G): N 108.460 108.460 108.949 -0.489 RESID 46 (G): CA 47.106 47.106 46.753 0.353 RESID 46 (G): H 7.871 7.871 7.731 0.140 RESID 47 (L): N 123.148 123.148 122.384 0.764 RESID 47 (L): HA 3.830 3.830 3.970 -0.140 RESID 47 (L): CA 58.340 58.340 57.481 0.859 RESID 47 (L): CB 42.432 42.432 41.457 0.975 RESID 47 (L): H 8.221 8.221 7.359 0.862 RESID 48 (R): N 118.694 118.694 119.081 -0.387 RESID 48 (R): HA 3.847 3.847 3.962 -0.115 RESID 48 (R): CA 60.238 60.238 59.814 0.424 RESID 48 (R): CB 30.345 30.345 29.792 0.553 RESID 48 (R): H 8.646 8.646 8.361 0.285 RESID 49 (A): N 122.114 122.114 120.516 1.598 RESID 49 (A): HA 4.159 4.159 4.265 -0.106 RESID 49 (A): CA 55.208 55.208 54.980 0.228 RESID 49 (A): CB 18.092 18.092 18.160 -0.068 RESID 49 (A): H 8.078 8.078 7.599 0.479 RESID 50 (T): N 115.708 115.708 116.526 -0.818 RESID 50 (T): HA 3.696 3.696 4.113 -0.417 RESID 50 (T): CA 67.692 67.692 66.254 1.438 RESID 50 (T): CB 68.599 68.599 68.666 -0.067 RESID 50 (T): H 7.577 7.577 7.605 -0.028 RESID 51 (L): N 121.108 121.108 122.979 -1.871 RESID 51 (L): HA 3.791 3.791 4.105 -0.314 RESID 51 (L): CA 58.253 58.253 57.819 0.434 RESID 51 (L): CB 41.986 41.986 40.731 1.255 RESID 51 (L): H 8.014 8.014 8.789 -0.775 RESID 52 (S): N 115.122 115.122 114.203 0.919 RESID 52 (S): HA 4.154 4.154 4.097 0.057 RESID 52 (S): CA 61.765 61.765 61.438 0.327 RESID 52 (S): CB 62.901 62.901 62.806 0.095 RESID 52 (S): H 8.442 8.442 7.907 0.535 RESID 53 (N): N 119.438 119.438 119.950 -0.512 RESID 53 (N): HA 4.640 4.640 4.497 0.143 RESID 53 (N): CA 55.993 55.993 56.217 -0.224 RESID 53 (N): CB 39.508 39.508 38.802 0.706 RESID 53 (N): H 7.705 7.705 7.734 -0.029 RESID 54 (L): N 120.042 120.042 120.931 -0.889 RESID 54 (L): HA 4.193 4.193 4.190 0.003 RESID 54 (L): CA 57.115 57.115 57.639 -0.524 RESID 54 (L): CB 42.989 42.989 41.936 1.053 RESID 54 (L): H 7.811 7.811 8.750 -0.939 RESID 55 (G): N 109.450 109.450 105.459 3.991 RESID 55 (G): CA 47.676 47.676 46.394 1.282 RESID 55 (G): H 8.074 8.074 8.303 -0.229 RESID 56 (D): N 121.016 121.016 118.194 2.822 RESID 56 (D): HA 4.757 4.757 4.823 -0.066 RESID 56 (D): CA 54.811 54.811 53.498 1.313 RESID 56 (D): CB 40.538 40.538 41.333 -0.795 RESID 56 (D): H 8.144 8.144 7.454 0.690 RESID 57 (S): N 113.978 113.978 115.138 -1.160 RESID 57 (S): HA 4.305 4.305 4.405 -0.100 RESID 57 (S): CA 60.031 60.031 60.096 -0.065 RESID 57 (S): CB 65.212 65.212 64.508 0.704 RESID 57 (S): H 7.742 7.742 7.889 -0.147 RESID 58 (G): N 110.315 110.315 107.703 2.612 RESID 58 (G): CA 45.690 45.690 44.939 0.751 RESID 58 (G): H 8.306 8.306 7.805 0.501 RESID 59 (M): N 120.024 120.024 116.948 3.076 RESID 59 (M): HA 4.416 4.416 4.870 -0.454 RESID 59 (M): CA 56.597 56.597 54.927 1.670 RESID 59 (M): CB 34.328 34.328 34.288 0.040 RESID 59 (M): H 7.686 7.686 7.465 0.221 RESID 60 (S): N 122.795 122.795 113.758 9.037 RESID 60 (S): HA 4.601 4.601 4.783 -0.182 RESID 60 (S): CA 57.598 57.598 54.980 2.618 RESID 60 (S): CB 62.511 62.511 65.445 -2.934 RESID 60 (S): H 9.088 9.088 8.412 0.676 RESID 61 (P): HA 4.215 4.215 4.496 -0.281 RESID 61 (P): CA 66.622 66.622 64.229 2.393 RESID 61 (P): CB 31.961 31.961 31.847 0.114 RESID 62 (N): N 113.170 113.170 116.992 -3.822 RESID 62 (N): HA 4.377 4.377 4.713 -0.336 RESID 62 (N): CA 56.416 56.416 54.427 1.989 RESID 62 (N): CB 38.004 38.004 40.123 -2.119 RESID 62 (N): H 8.389 8.389 8.398 -0.009 RESID 63 (E): N 120.222 120.222 120.829 -0.607 RESID 63 (E): HA 3.752 3.752 4.118 -0.366 RESID 63 (E): CA 59.668 59.668 59.001 0.667 RESID 63 (E): CB 37.837 37.837 29.532 8.305 RESID 63 (E): H 7.428 7.428 7.669 -0.241 RESID 64 (A): N 120.568 120.568 121.963 -1.395 RESID 64 (A): HA 4.076 4.076 4.058 0.018 RESID 64 (A): CA 54.820 54.820 55.479 -0.659 RESID 64 (A): CB 18.342 18.342 18.619 -0.277 RESID 64 (A): H 8.640 8.640 7.834 0.806 RESID 65 (K): N 115.104 115.104 116.742 -1.638 RESID 65 (K): HA 3.623 3.623 4.003 -0.380 RESID 65 (K): CA 60.876 60.876 59.158 1.718 RESID 65 (K): CB 32.852 32.852 32.156 0.696 RESID 65 (K): H 7.472 7.472 8.280 -0.808 RESID 66 (V): N 116.911 116.911 118.995 -2.084 RESID 66 (V): HA 3.551 3.551 4.016 -0.465 RESID 66 (V): CA 67.304 67.304 64.544 2.760 RESID 66 (V): CB 31.543 31.543 32.057 -0.514 RESID 66 (V): H 7.045 7.045 7.221 -0.176 RESID 67 (E): N 120.755 120.755 119.929 0.826 RESID 67 (E): HA 4.042 4.042 4.161 -0.119 RESID 67 (E): CA 58.409 58.409 59.237 -0.828 RESID 67 (E): CB 32.935 32.935 29.491 3.445 RESID 67 (E): H 8.439 8.439 8.640 -0.201 RESID 68 (V): N 119.280 119.280 116.685 2.595 RESID 68 (V): HA 3.355 3.355 3.662 -0.307 RESID 68 (V): CA 67.433 67.433 66.312 1.121 RESID 68 (V): CB 30.652 30.652 30.852 -0.200 RESID 68 (V): H 8.473 8.473 8.072 0.401 RESID 69 (L): N 117.578 117.578 119.809 -2.231 RESID 69 (L): HA 3.958 3.958 4.003 -0.045 RESID 69 (L): CA 58.357 58.357 57.477 0.880 RESID 69 (L): CB 42.098 42.098 41.274 0.824 RESID 69 (L): H 7.292 7.292 7.681 -0.389 RESID 70 (L): N 118.482 118.482 118.873 -0.391 RESID 70 (L): HA 3.981 3.981 3.916 0.065 RESID 70 (L): CA 58.374 58.374 58.127 0.247 RESID 70 (L): CB 42.181 42.181 41.879 0.302 RESID 70 (L): H 8.237 8.237 7.594 0.643 RESID 71 (E): N 123.582 123.582 120.234 3.348 RESID 71 (E): HA 3.724 3.724 3.960 -0.236 RESID 71 (E): CA 61.083 61.083 59.423 1.660 RESID 71 (E): CB 37.308 37.308 29.631 7.677 RESID 71 (E): H 8.915 8.915 7.702 1.213 RESID 72 (A): N 123.321 123.321 122.091 1.230 RESID 72 (A): HA 4.064 4.064 4.096 -0.032 RESID 72 (A): CA 55.700 55.700 55.266 0.435 RESID 72 (A): CB 17.841 17.841 18.598 -0.757 RESID 72 (A): H 8.994 8.994 8.305 0.689 RESID 73 (L): N 118.574 118.574 118.367 0.207 RESID 73 (L): HA 3.958 3.958 4.042 -0.084 RESID 73 (L): CA 58.236 58.236 57.551 0.685 RESID 73 (L): CB 42.348 42.348 42.082 0.266 RESID 73 (L): H 8.544 8.544 7.596 0.948 RESID 74 (T): N 115.785 115.785 116.278 -0.493 RESID 74 (T): HA 3.578 3.578 3.853 -0.275 RESID 74 (T): CA 68.727 68.727 67.378 1.349 RESID 74 (T): CB 67.691 67.691 68.542 -0.851 RESID 74 (T): H 8.137 8.137 7.972 0.165 RESID 75 (A): N 123.543 123.543 123.255 0.288 RESID 75 (A): HA 3.696 3.696 4.335 -0.639 RESID 75 (A): CA 55.562 55.562 54.970 0.592 RESID 75 (A): CB 19.373 19.373 18.510 0.863 RESID 75 (A): H 8.585 8.585 7.848 0.737 RESID 76 (A): N 118.729 118.729 120.753 -2.024 RESID 76 (A): HA 3.774 3.774 4.018 -0.244 RESID 76 (A): CA 55.441 55.441 54.366 1.075 RESID 76 (A): CB 18.148 18.148 18.574 -0.426 RESID 76 (A): H 8.199 8.199 7.242 0.957 RESID 77 (L): N 117.321 117.321 119.488 -2.167 RESID 77 (L): HA 3.875 3.875 3.810 0.065 RESID 77 (L): CA 58.202 58.202 57.927 0.275 RESID 77 (L): CB 40.622 40.622 41.724 -1.102 RESID 77 (L): H 8.265 8.265 8.795 -0.530 RESID 78 (Q): N 121.687 121.687 117.833 3.854 RESID 78 (Q): HA 3.813 3.813 4.014 -0.201 RESID 78 (Q): CA 58.633 58.633 58.410 0.223 RESID 78 (Q): CB 32.439 32.439 28.307 4.132 RESID 78 (Q): H 8.776 8.776 8.029 0.747 RESID 79 (L): N 120.042 120.042 120.674 -0.632 RESID 79 (L): HA 4.008 4.008 4.137 -0.129 RESID 79 (L): CA 57.736 57.736 57.483 0.254 RESID 79 (L): CB 42.543 42.543 42.216 0.327 RESID 79 (L): H 7.990 7.990 7.321 0.669 RESID 80 (L): N 122.157 122.157 120.282 1.875 RESID 80 (L): HA 3.824 3.824 4.003 -0.179 RESID 80 (L): CA 58.089 58.089 57.072 1.017 RESID 80 (L): CB 42.404 42.404 39.933 2.471 RESID 80 (L): H 8.454 8.454 8.627 -0.173 RESID 81 (S): N 114.179 114.179 114.894 -0.715 RESID 81 (S): HA 3.897 3.897 4.247 -0.350 RESID 81 (S): CA 61.756 61.756 60.824 0.932 RESID 81 (S): CB 63.486 63.486 62.975 0.511 RESID 81 (S): H 8.006 8.006 7.881 0.125 RESID 82 (S): N 113.392 113.392 114.563 -1.171 RESID 82 (S): HA 4.718 4.718 4.663 0.055 RESID 82 (S): CA 57.718 57.718 57.606 0.112 RESID 82 (S): CB 64.377 64.377 64.262 0.115 RESID 82 (S): H 7.160 7.160 8.181 -1.021 RESID 83 (S): N 117.607 117.607 119.501 -1.894 RESID 83 (S): HA 4.885 4.885 4.670 0.215 RESID 83 (S): CA 59.263 59.263 58.413 0.850 RESID 83 (S): CB 65.352 65.352 64.444 0.908 RESID 83 (S): H 7.369 7.369 7.832 -0.463 RESID 84 (T): N 117.656 117.656 115.670 1.986 RESID 84 (T): HA 4.545 4.545 4.462 0.083 RESID 84 (T): CA 62.006 62.006 62.422 -0.416 RESID 84 (T): CB 69.724 69.724 69.312 0.412 RESID 84 (T): H 8.488 8.488 8.084 0.404 RESID 85 (L): N 130.429 130.429 119.636 10.793 RESID 85 (L): HA 4.288 4.288 4.091 0.197 RESID 85 (L): CA 56.295 56.295 55.236 1.059 RESID 85 (L): CB 42.390 42.390 40.458 1.932 RESID 85 (L): H 8.878 8.878 7.693 1.185 RESID 86 (G): N 112.150 112.150 107.113 5.037 RESID 86 (G): CA 43.802 43.802 45.612 -1.810 RESID 86 (G): H 7.901 7.901 8.893 -0.992 RESID 87 (A): N 122.559 122.559 122.451 0.108 RESID 87 (A): HA 4.284 4.284 4.477 -0.193 RESID 87 (A): CA 51.955 51.955 52.104 -0.149 RESID 87 (A): CB 19.345 19.345 19.706 -0.361 RESID 87 (A): H 8.113 8.113 7.596 0.517 RESID 88 (V): N 122.375 122.375 117.907 4.468 RESID 88 (V): HA 3.807 3.807 4.285 -0.478 RESID 88 (V): CA 62.964 62.964 62.684 0.280 RESID 88 (V): CB 32.629 32.629 32.794 -0.165 RESID 88 (V): H 8.447 8.447 8.317 0.130 RESID 89 (D): N 127.408 127.408 119.462 7.946 RESID 89 (D): HA 4.858 4.858 4.479 0.379 RESID 89 (D): CA 52.602 52.602 54.756 -2.154 RESID 89 (D): CB 40.817 40.817 39.816 1.001 RESID 89 (D): H 8.570 8.570 8.445 0.125 RESID 90 (T): N 116.481 116.481 109.698 6.783 RESID 90 (T): HA 3.953 3.953 4.110 -0.157 RESID 90 (T): CA 63.879 63.879 64.118 -0.239 RESID 90 (T): CB 68.833 68.833 69.102 -0.269 RESID 90 (T): H 8.539 8.539 8.302 0.237 RESID 91 (T): N 114.681 114.681 115.545 -0.864 RESID 91 (T): HA 4.182 4.182 4.278 -0.096 RESID 91 (T): CA 64.750 64.750 64.186 0.564 RESID 91 (T): CB 69.055 69.055 68.727 0.328 RESID 91 (T): H 8.335 8.335 7.928 0.407 RESID 92 (S): N 114.236 114.236 117.022 -2.786 RESID 92 (S): HA 4.668 4.668 4.614 0.054 RESID 92 (S): CA 58.460 58.460 58.446 0.014 RESID 92 (S): CB 64.433 64.433 63.457 0.976 RESID 92 (S): H 7.642 7.642 7.580 0.062 RESID 93 (I): N 122.128 122.128 123.304 -1.176 RESID 93 (I): HA 3.813 3.813 3.732 0.081 RESID 93 (I): CA 65.130 65.130 65.119 0.011 RESID 93 (I): CB 38.199 38.199 37.246 0.953 RESID 93 (I): H 7.276 7.276 7.140 0.136 RESID 94 (G): N 108.426 108.426 107.135 1.291 RESID 94 (G): CA 46.999 46.999 47.233 -0.234 RESID 94 (G): H 8.756 8.756 8.680 0.076 RESID 95 (L): N 123.674 123.674 122.382 1.292 RESID 95 (L): HA 4.282 4.282 4.167 0.115 RESID 95 (L): CA 58.029 58.029 57.627 0.403 RESID 95 (L): CB 41.262 41.262 41.797 -0.535 RESID 95 (L): H 7.568 7.568 7.532 0.036 RESID 96 (T): N 119.717 119.717 117.285 2.432 RESID 96 (T): HA 3.837 3.837 3.926 -0.089 RESID 96 (T): CA 66.683 66.683 67.385 -0.702 RESID 96 (T): CB 67.969 67.969 68.424 -0.455 RESID 96 (T): H 8.430 8.430 8.524 -0.094 RESID 97 (S): N 117.285 117.285 116.548 0.737 RESID 97 (S): HA 4.094 4.094 4.139 -0.045 RESID 97 (S): CA 62.507 62.507 61.805 0.702 RESID 97 (S): CB 62.845 62.845 63.086 -0.241 RESID 97 (S): H 9.000 9.000 8.747 0.253 RESID 98 (N): N 121.846 121.846 119.337 2.509 RESID 98 (N): HA 4.388 4.388 4.615 -0.227 RESID 98 (N): CA 56.882 56.882 55.557 1.325 RESID 98 (N): CB 38.834 38.834 38.633 0.201 RESID 98 (N): H 7.939 7.939 7.673 0.266 RESID 99 (S): N 117.585 117.585 117.587 -0.002 RESID 99 (S): HA 4.204 4.204 4.324 -0.120 RESID 99 (S): CA 62.886 62.886 62.181 0.705 RESID 99 (S): CB 62.984 62.984 63.168 -0.184 RESID 99 (S): H 8.370 8.370 8.156 0.214 RESID 100 (V): N 121.524 121.524 119.344 2.180 RESID 100 (V): HA 3.551 3.551 3.897 -0.346 RESID 100 (V): CA 67.951 67.951 66.496 1.455 RESID 100 (V): CB 31.654 31.654 31.279 0.375 RESID 100 (V): H 8.565 8.565 8.292 0.273 RESID 101 (S): N 113.005 113.005 116.091 -3.086 RESID 101 (S): HA 3.875 3.875 4.124 -0.249 RESID 101 (S): CA 62.326 62.326 61.538 0.788 RESID 101 (S): CB 63.263 63.263 62.800 0.463 RESID 101 (S): H 8.272 8.272 7.833 0.439 RESID 102 (K): N 119.357 119.357 121.453 -2.096 RESID 102 (K): HA 4.020 4.020 4.103 -0.083 RESID 102 (K): CA 59.599 59.599 59.017 0.582 RESID 102 (K): CB 33.143 33.143 32.506 0.637 RESID 102 (K): H 7.953 7.953 7.817 0.136 RESID 103 (A): N 120.882 120.882 122.692 -1.810 RESID 103 (A): HA 4.243 4.243 3.991 0.252 RESID 103 (A): CA 54.587 54.587 54.868 -0.281 RESID 103 (A): CB 20.626 20.626 18.269 2.357 RESID 103 (A): H 8.049 8.049 8.315 -0.266 RESID 104 (V): N 116.191 116.191 118.879 -2.688 RESID 104 (V): HA 3.249 3.249 3.414 -0.165 RESID 104 (V): CA 67.114 67.114 66.588 0.526 RESID 104 (V): CB 31.014 31.014 31.695 -0.681 RESID 104 (V): H 8.572 8.572 8.259 0.313 RESID 105 (A): N 121.884 121.884 120.451 1.433 RESID 105 (A): HA 3.891 3.891 4.220 -0.329 RESID 105 (A): CA 55.303 55.303 54.376 0.927 RESID 105 (A): CB 18.482 18.482 18.352 0.130 RESID 105 (A): H 8.347 8.347 7.730 0.617 RESID 106 (Q): N 113.657 113.657 118.527 -4.870 RESID 106 (Q): HA 4.031 4.031 4.110 -0.079 RESID 106 (Q): CA 58.348 58.348 58.382 -0.034 RESID 106 (Q): CB 35.247 35.247 28.992 6.255 RESID 106 (Q): H 7.838 7.838 7.886 -0.048 RESID 107 (A): N 117.818 117.818 120.976 -3.158 RESID 107 (A): HA 4.254 4.254 4.308 -0.054 RESID 107 (A): CA 54.155 54.155 53.973 0.182 RESID 107 (A): CB 22.158 22.158 18.837 3.321 RESID 107 (A): H 8.145 8.145 7.778 0.367 RESID 108 (L): N 113.428 113.428 118.504 -5.076 RESID 108 (L): HA 4.422 4.422 4.215 0.207 RESID 108 (L): CA 54.405 54.405 55.914 -1.509 RESID 108 (L): CB 42.655 42.655 42.384 0.271 RESID 108 (L): H 8.341 8.341 7.996 0.345 N HA C CA CB H RESID 3 (F): 2.103 -0.334 ----- 2.149 0.047 -0.270 RESID 4 (G): -0.797 ----- ----- 0.734 ----- 0.553 RESID 5 (L): 1.414 -0.115 ----- 0.819 0.266 0.186 RESID 6 (V): 4.735 -0.091 ----- 0.357 0.552 0.088 RESID 7 (L): 3.620 0.047 ----- 0.578 0.155 0.685 RESID 8 (N): -1.355 0.118 ----- -0.693 -0.158 0.058 RESID 9 (S): -0.863 0.198 ----- -1.335 0.586 -0.647 RESID 10 (P): ----- -0.023 ----- 0.297 0.110 ----- RESID 11 (N): 1.803 0.225 ----- 0.933 2.171 0.364 RESID 12 (G): 13.950 ----- ----- -1.741 ----- -0.421 RESID 13 (L): 4.366 -0.841 ----- 2.719 1.388 1.095 RESID 14 (R): -6.324 0.062 ----- -0.824 -0.376 0.210 RESID 15 (S): 4.223 -0.006 ----- -0.273 1.310 0.557 RESID 16 (P): ----- 0.064 ----- 0.335 -0.198 ----- RESID 17 (Q): -0.583 0.081 ----- 0.426 0.747 -0.155 RESID 18 (A): 0.078 -0.232 ----- 0.865 0.945 -0.324 RESID 19 (K): -2.161 -0.288 ----- 1.497 -0.689 -0.093 RESID 20 (A): -2.113 0.148 ----- -0.019 -0.200 -0.241 RESID 21 (R): -0.533 0.020 ----- 1.332 1.729 -0.091 RESID 22 (I): 2.584 -0.159 ----- 0.768 0.495 1.264 RESID 23 (N): 1.111 -0.060 ----- 0.282 0.617 0.425 RESID 24 (N): -0.784 -0.006 ----- 0.747 -0.027 0.349 RESID 25 (L): 1.471 0.023 ----- -0.607 0.974 0.661 RESID 26 (A): 2.953 -0.334 ----- 0.887 -1.238 0.695 RESID 27 (S): 0.736 -0.298 ----- 2.002 -1.128 0.627 RESID 28 (A): -0.881 0.146 ----- 0.021 -0.724 -0.014 RESID 29 (L): 0.214 -0.036 ----- -0.118 1.124 0.230 RESID 30 (S): 0.852 -0.010 ----- 1.171 0.102 0.022 RESID 31 (T): -5.822 0.236 ----- -1.673 0.228 -0.292 RESID 32 (A): 0.053 0.104 ----- -0.419 0.938 0.278 RESID 33 (V): -1.682 0.334 ----- -1.342 0.832 -0.511 RESID 34 (G): -0.897 ----- ----- -0.598 ----- -0.675 RESID 35 (R): 0.294 0.069 ----- 1.032 0.050 0.228 RESID 36 (N): -2.194 0.089 ----- 0.797 0.348 0.644 RESID 37 (G): -1.582 ----- ----- -1.110 ----- -0.118 RESID 38 (V): 1.303 0.112 ----- -0.411 -0.381 0.834 RESID 39 (D): -0.316 -0.238 ----- 0.922 0.598 0.471 RESID 40 (V): 2.932 -0.343 ----- 1.704 0.651 0.159 RESID 41 (N): 4.211 0.098 ----- 0.312 -0.361 0.083 RESID 42 (A): 1.901 -0.053 ----- 0.262 0.128 0.703 RESID 43 (F): -0.532 0.278 ----- -0.943 0.657 -0.195 RESID 44 (T): 2.501 0.594 ----- 2.746 -0.109 0.151 RESID 45 (S): -0.879 -0.070 ----- 0.201 -0.290 0.288 RESID 46 (G): -0.489 ----- ----- 0.353 ----- 0.140 RESID 47 (L): 0.764 -0.140 ----- 0.859 0.975 0.862 RESID 48 (R): -0.387 -0.115 ----- 0.424 0.553 0.285 RESID 49 (A): 1.598 -0.106 ----- 0.228 -0.068 0.479 RESID 50 (T): -0.818 -0.417 ----- 1.438 -0.067 -0.028 RESID 51 (L): -1.871 -0.314 ----- 0.434 1.255 -0.775 RESID 52 (S): 0.919 0.057 ----- 0.327 0.095 0.535 RESID 53 (N): -0.512 0.143 ----- -0.224 0.706 -0.029 RESID 54 (L): -0.889 0.003 ----- -0.524 1.053 -0.939 RESID 55 (G): 3.991 ----- ----- 1.282 ----- -0.229 RESID 56 (D): 2.822 -0.066 ----- 1.313 -0.795 0.690 RESID 57 (S): -1.160 -0.100 ----- -0.065 0.704 -0.147 RESID 58 (G): 2.612 ----- ----- 0.751 ----- 0.501 RESID 59 (M): 3.076 -0.454 ----- 1.670 0.040 0.221 RESID 60 (S): 9.037 -0.182 ----- 2.618 -2.934 0.676 RESID 61 (P): ----- -0.281 ----- 2.393 0.114 ----- RESID 62 (N): -3.822 -0.336 ----- 1.989 -2.119 -0.009 RESID 63 (E): -0.607 -0.366 ----- 0.667 8.305 -0.241 RESID 64 (A): -1.395 0.018 ----- -0.659 -0.277 0.806 RESID 65 (K): -1.638 -0.380 ----- 1.718 0.696 -0.808 RESID 66 (V): -2.084 -0.465 ----- 2.760 -0.514 -0.176 RESID 67 (E): 0.826 -0.119 ----- -0.828 3.445 -0.201 RESID 68 (V): 2.595 -0.307 ----- 1.121 -0.200 0.401 RESID 69 (L): -2.231 -0.045 ----- 0.880 0.824 -0.389 RESID 70 (L): -0.391 0.065 ----- 0.247 0.302 0.643 RESID 71 (E): 3.348 -0.236 ----- 1.660 7.677 1.213 RESID 72 (A): 1.230 -0.032 ----- 0.435 -0.757 0.689 RESID 73 (L): 0.207 -0.084 ----- 0.685 0.266 0.948 RESID 74 (T): -0.493 -0.275 ----- 1.349 -0.851 0.165 RESID 75 (A): 0.288 -0.639 ----- 0.592 0.863 0.737 RESID 76 (A): -2.024 -0.244 ----- 1.075 -0.426 0.957 RESID 77 (L): -2.167 0.065 ----- 0.275 -1.102 -0.530 RESID 78 (Q): 3.854 -0.201 ----- 0.223 4.132 0.747 RESID 79 (L): -0.632 -0.129 ----- 0.254 0.327 0.669 RESID 80 (L): 1.875 -0.179 ----- 1.017 2.471 -0.173 RESID 81 (S): -0.715 -0.350 ----- 0.932 0.511 0.125 RESID 82 (S): -1.171 0.055 ----- 0.112 0.115 -1.021 RESID 83 (S): -1.894 0.215 ----- 0.850 0.908 -0.463 RESID 84 (T): 1.986 0.083 ----- -0.416 0.412 0.404 RESID 85 (L): 10.793 0.197 ----- 1.059 1.932 1.185 RESID 86 (G): 5.037 ----- ----- -1.810 ----- -0.992 RESID 87 (A): 0.108 -0.193 ----- -0.149 -0.361 0.517 RESID 88 (V): 4.468 -0.478 ----- 0.280 -0.165 0.130 RESID 89 (D): 7.946 0.379 ----- -2.154 1.001 0.125 RESID 90 (T): 6.783 -0.157 ----- -0.239 -0.269 0.237 RESID 91 (T): -0.864 -0.096 ----- 0.564 0.328 0.407 RESID 92 (S): -2.786 0.054 ----- 0.014 0.976 0.062 RESID 93 (I): -1.176 0.081 ----- 0.011 0.953 0.136 RESID 94 (G): 1.291 ----- ----- -0.234 ----- 0.076 RESID 95 (L): 1.292 0.115 ----- 0.403 -0.535 0.036 RESID 96 (T): 2.432 -0.089 ----- -0.702 -0.455 -0.094 RESID 97 (S): 0.737 -0.045 ----- 0.702 -0.241 0.253 RESID 98 (N): 2.509 -0.227 ----- 1.325 0.201 0.266 RESID 99 (S): -0.002 -0.120 ----- 0.705 -0.184 0.214 RESID 100 (V): 2.180 -0.346 ----- 1.455 0.375 0.273 RESID 101 (S): -3.086 -0.249 ----- 0.788 0.463 0.439 RESID 102 (K): -2.096 -0.083 ----- 0.582 0.637 0.136 RESID 103 (A): -1.810 0.252 ----- -0.281 2.357 -0.266 RESID 104 (V): -2.688 -0.165 ----- 0.526 -0.681 0.313 RESID 105 (A): 1.433 -0.329 ----- 0.927 0.130 0.617 RESID 106 (Q): -4.870 -0.079 ----- -0.034 6.255 -0.048 RESID 107 (A): -3.158 -0.054 ----- 0.182 3.321 0.367 RESID 108 (L): -5.076 0.207 ----- -1.509 0.271 0.345 DATA CS_STAT_INFO N RMS: 3.166 ppm Count: 104 Average Difference: -0.602 +/- 3.123 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 115 Average Difference: 0.062 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 107 Average Difference: -0.449 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 1.680 ppm Count: 98 Average Difference: -0.555 +/- 1.594 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 104 Average Difference: -0.191 +/- 0.480 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 116.321 0.791 RESID 2 (S): HA 4.500 4.500 4.049 0.451 RESID 2 (S): CA 58.547 58.547 57.938 0.609 RESID 2 (S): CB 63.820 63.820 64.209 -0.389 RESID 2 (S): H 8.748 8.748 8.041 0.707 RESID 3 (F): N 123.783 123.783 121.940 1.843 RESID 3 (F): HA 4.221 4.221 4.524 -0.303 RESID 3 (F): CA 61.091 61.091 58.373 2.718 RESID 3 (F): CB 38.867 38.867 38.646 0.221 RESID 3 (F): H 8.398 8.398 8.504 -0.106 RESID 4 (G): N 106.435 106.435 108.325 -1.890 RESID 4 (G): CA 47.219 47.219 46.428 0.791 RESID 4 (G): H 8.699 8.699 8.284 0.415 RESID 5 (L): N 121.041 121.041 121.166 -0.125 RESID 5 (L): HA 4.131 4.131 4.276 -0.145 RESID 5 (L): CA 57.606 57.606 57.301 0.305 RESID 5 (L): CB 41.791 41.791 41.380 0.410 RESID 5 (L): H 7.590 7.590 7.757 -0.167 RESID 6 (V): N 118.980 118.980 115.241 3.739 RESID 6 (V): HA 3.701 3.701 3.766 -0.065 RESID 6 (V): CA 65.768 65.768 65.580 0.188 RESID 6 (V): CB 32.323 32.323 31.759 0.564 RESID 6 (V): H 7.630 7.630 7.579 0.051 RESID 7 (L): N 120.127 120.127 117.160 2.967 RESID 7 (L): HA 4.260 4.260 4.146 0.114 RESID 7 (L): CA 57.071 57.071 56.563 0.508 RESID 7 (L): CB 41.791 41.791 41.699 0.092 RESID 7 (L): H 8.171 8.171 7.575 0.596 RESID 8 (N): N 114.592 114.592 115.980 -1.388 RESID 8 (N): HA 4.824 4.824 4.618 0.206 RESID 8 (N): CA 52.723 52.723 53.639 -0.916 RESID 8 (N): CB 39.341 39.341 38.962 0.380 RESID 8 (N): H 7.602 7.602 7.578 0.024 RESID 9 (S): N 116.029 116.029 116.493 -0.464 RESID 9 (S): HA 4.690 4.690 4.517 0.173 RESID 9 (S): CA 56.675 56.675 57.606 -0.931 RESID 9 (S): CB 64.210 64.210 63.536 0.674 RESID 9 (S): H 7.186 7.186 7.848 -0.662 RESID 10 (P): HA 4.439 4.439 4.450 -0.011 RESID 10 (P): CA 64.707 64.707 64.524 0.183 RESID 10 (P): CB 32.044 32.044 32.073 -0.029 RESID 11 (N): N 114.702 114.702 112.953 1.749 RESID 11 (N): HA 5.059 5.059 4.802 0.257 RESID 11 (N): CA 52.766 52.766 51.758 1.008 RESID 11 (N): CB 40.287 40.287 37.914 2.373 RESID 11 (N): H 8.150 8.150 7.765 0.385 RESID 12 (G): N 122.938 122.938 109.789 13.149 RESID 12 (G): CA 44.121 44.121 46.597 -2.476 RESID 12 (G): H 7.324 7.324 7.763 -0.439 RESID 13 (L): N 124.662 124.662 119.418 5.244 RESID 13 (L): HA 3.729 3.729 4.620 -0.891 RESID 13 (L): CA 58.020 58.020 55.198 2.822 RESID 13 (L): CB 43.685 43.685 43.335 0.350 RESID 13 (L): H 9.253 9.253 8.062 1.191 RESID 14 (R): N 113.071 113.071 118.847 -5.776 RESID 14 (R): HA 4.288 4.288 4.217 0.071 RESID 14 (R): CA 56.390 56.390 56.837 -0.447 RESID 14 (R): CB 30.039 30.039 30.366 -0.327 RESID 14 (R): H 8.168 8.168 7.996 0.172 RESID 15 (S): N 118.055 118.055 114.868 3.187 RESID 15 (S): HA 4.690 4.690 4.683 0.007 RESID 15 (S): CA 57.520 57.520 57.465 0.055 RESID 15 (S): CB 65.463 65.463 64.501 0.961 RESID 15 (S): H 8.264 8.264 7.684 0.580 RESID 16 (P): HA 4.377 4.377 4.310 0.067 RESID 16 (P): CA 65.354 65.354 64.982 0.372 RESID 16 (P): CB 31.766 31.766 31.970 -0.204 RESID 17 (Q): N 117.374 117.374 117.932 -0.558 RESID 17 (Q): HA 4.115 4.115 4.018 0.097 RESID 17 (Q): CA 59.271 59.271 58.791 0.480 RESID 17 (Q): CB 27.894 27.894 27.007 0.887 RESID 17 (Q): H 8.661 8.661 8.795 -0.134 RESID 18 (A): N 122.904 122.904 122.616 0.288 RESID 18 (A): HA 3.869 3.869 4.072 -0.203 RESID 18 (A): CA 55.389 55.389 54.557 0.832 RESID 18 (A): CB 19.317 19.317 18.296 1.021 RESID 18 (A): H 7.785 7.785 8.136 -0.351 RESID 19 (K): N 116.947 116.947 119.024 -2.077 RESID 19 (K): HA 3.752 3.752 3.964 -0.212 RESID 19 (K): CA 60.730 60.730 59.576 1.154 RESID 19 (K): CB 31.599 31.599 32.036 -0.437 RESID 19 (K): H 7.410 7.410 7.452 -0.042 RESID 20 (A): N 119.887 119.887 121.817 -1.930 RESID 20 (A): HA 4.171 4.171 4.089 0.082 RESID 20 (A): CA 55.009 55.009 54.871 0.138 RESID 20 (A): CB 18.287 18.287 18.176 0.111 RESID 20 (A): H 7.362 7.362 7.579 -0.217 RESID 21 (R): N 118.182 118.182 118.346 -0.164 RESID 21 (R): HA 4.048 4.048 4.001 0.047 RESID 21 (R): CA 60.592 60.592 59.312 1.280 RESID 21 (R): CB 32.016 32.016 30.261 1.755 RESID 21 (R): H 7.502 7.502 7.337 0.165 RESID 22 (I): N 122.484 122.484 119.783 2.701 RESID 22 (I): HA 3.545 3.545 3.732 -0.187 RESID 22 (I): CA 66.010 66.010 65.160 0.850 RESID 22 (I): CB 38.004 38.004 37.475 0.529 RESID 22 (I): H 9.258 9.258 8.196 1.062 RESID 23 (N): N 119.721 119.721 118.511 1.210 RESID 23 (N): HA 4.277 4.277 4.311 -0.034 RESID 23 (N): CA 57.158 57.158 56.856 0.302 RESID 23 (N): CB 38.951 38.951 38.330 0.621 RESID 23 (N): H 8.395 8.395 7.949 0.446 RESID 24 (N): N 117.554 117.554 117.501 0.053 RESID 24 (N): HA 4.495 4.495 4.475 0.020 RESID 24 (N): CA 56.459 56.459 55.998 0.461 RESID 24 (N): CB 37.954 37.954 38.040 -0.086 RESID 24 (N): H 8.002 8.002 7.672 0.330 RESID 25 (L): N 123.367 123.367 121.700 1.667 RESID 25 (L): HA 4.154 4.154 4.038 0.116 RESID 25 (L): CA 57.917 57.917 58.117 -0.200 RESID 25 (L): CB 42.933 42.933 41.712 1.222 RESID 25 (L): H 8.235 8.235 7.873 0.362 RESID 26 (A): N 123.137 123.137 120.221 2.916 RESID 26 (A): HA 3.869 3.869 4.155 -0.286 RESID 26 (A): CA 55.708 55.708 54.748 0.960 RESID 26 (A): CB 16.950 16.950 18.352 -1.402 RESID 26 (A): H 9.068 9.068 8.291 0.777 RESID 27 (S): N 113.809 113.809 112.602 1.207 RESID 27 (S): HA 4.182 4.182 4.393 -0.211 RESID 27 (S): CA 62.075 62.075 60.112 1.963 RESID 27 (S): CB 62.929 62.929 63.969 -1.040 RESID 27 (S): H 8.004 8.004 7.308 0.696 RESID 28 (A): N 124.782 124.782 125.523 -0.741 RESID 28 (A): HA 4.204 4.204 4.040 0.164 RESID 28 (A): CA 55.260 55.260 55.216 0.044 RESID 28 (A): CB 17.702 17.702 18.386 -0.684 RESID 28 (A): H 7.970 7.970 7.951 0.019 RESID 29 (L): N 117.907 117.907 117.547 0.360 RESID 29 (L): HA 3.824 3.824 4.002 -0.178 RESID 29 (L): CA 57.995 57.995 58.142 -0.148 RESID 29 (L): CB 42.526 42.526 41.463 1.063 RESID 29 (L): H 8.960 8.960 8.739 0.221 RESID 30 (S): N 112.859 112.859 112.781 0.078 RESID 30 (S): HA 4.076 4.076 4.132 -0.056 RESID 30 (S): CA 61.998 61.998 60.927 1.071 RESID 30 (S): CB 63.012 63.012 63.018 -0.006 RESID 30 (S): H 7.951 7.951 7.897 0.054 RESID 31 (T): N 109.820 109.820 115.242 -5.422 RESID 31 (T): HA 4.472 4.472 4.303 0.169 RESID 31 (T): CA 62.731 62.731 63.919 -1.188 RESID 31 (T): CB 69.362 69.362 69.237 0.124 RESID 31 (T): H 7.164 7.164 7.618 -0.454 RESID 32 (A): N 122.926 122.926 123.247 -0.321 RESID 32 (A): HA 4.427 4.427 4.352 0.075 RESID 32 (A): CA 53.085 53.085 53.583 -0.498 RESID 32 (A): CB 20.626 20.626 19.660 0.966 RESID 32 (A): H 7.997 7.997 7.797 0.200 RESID 33 (V): N 116.339 116.339 118.404 -2.065 RESID 33 (V): HA 4.461 4.461 4.186 0.275 RESID 33 (V): CA 61.601 61.601 63.121 -1.520 RESID 33 (V): CB 32.629 32.629 31.757 0.872 RESID 33 (V): H 7.550 7.550 8.152 -0.602 RESID 34 (G): N 113.114 113.114 114.036 -0.922 RESID 34 (G): CA 45.269 45.269 45.913 -0.643 RESID 34 (G): H 7.886 7.886 8.562 -0.676 RESID 35 (R): N 120.709 120.709 120.291 0.418 RESID 35 (R): HA 4.383 4.383 4.328 0.055 RESID 35 (R): CA 57.900 57.900 57.096 0.804 RESID 35 (R): CB 29.872 29.872 29.696 0.176 RESID 35 (R): H 8.773 8.773 8.480 0.293 RESID 36 (N): N 114.578 114.578 116.918 -2.340 RESID 36 (N): HA 4.824 4.824 4.743 0.081 RESID 36 (N): CA 53.094 53.094 52.525 0.569 RESID 36 (N): CB 38.617 38.617 38.752 -0.135 RESID 36 (N): H 8.628 8.628 8.145 0.483 RESID 37 (G): N 108.462 108.462 109.256 -0.794 RESID 37 (G): CA 44.717 44.717 45.565 -0.848 RESID 37 (G): H 7.880 7.880 8.073 -0.193 RESID 38 (V): N 121.761 121.761 120.349 1.412 RESID 38 (V): HA 4.377 4.377 4.307 0.070 RESID 38 (V): CA 61.066 61.066 61.498 -0.432 RESID 38 (V): CB 33.771 33.771 34.206 -0.435 RESID 38 (V): H 8.565 8.565 7.666 0.899 RESID 39 (D): N 127.585 127.585 128.032 -0.447 RESID 39 (D): HA 4.651 4.651 4.859 -0.208 RESID 39 (D): CA 53.845 53.845 53.044 0.801 RESID 39 (D): CB 41.429 41.429 40.844 0.584 RESID 39 (D): H 9.007 9.007 8.563 0.444 RESID 40 (V): N 129.021 129.021 125.969 3.052 RESID 40 (V): HA 3.495 3.495 3.722 -0.227 RESID 40 (V): CA 67.399 67.399 65.691 1.708 RESID 40 (V): CB 32.351 32.351 31.665 0.687 RESID 40 (V): H 8.632 8.632 8.395 0.237 RESID 41 (N): N 122.301 122.301 117.927 4.374 RESID 41 (N): HA 4.450 4.450 4.391 0.059 RESID 41 (N): CA 57.011 57.011 56.617 0.394 RESID 41 (N): CB 37.837 37.837 38.177 -0.340 RESID 41 (N): H 8.673 8.673 8.551 0.122 RESID 42 (A): N 124.313 124.313 122.377 1.936 RESID 42 (A): HA 4.198 4.198 4.210 -0.012 RESID 42 (A): CA 54.871 54.871 54.563 0.308 RESID 42 (A): CB 18.677 18.677 18.520 0.157 RESID 42 (A): H 8.420 8.420 7.654 0.766 RESID 43 (F): N 119.198 119.198 119.460 -0.262 RESID 43 (F): HA 4.483 4.483 4.146 0.337 RESID 43 (F): CA 58.167 58.167 61.568 -3.401 RESID 43 (F): CB 39.174 39.174 39.164 0.010 RESID 43 (F): H 8.611 8.611 8.742 -0.131 RESID 44 (T): N 116.700 116.700 114.377 2.323 RESID 44 (T): HA 4.349 4.349 4.087 0.262 RESID 44 (T): CA 68.443 68.443 65.882 2.561 RESID 44 (T): CB 68.248 68.248 68.534 -0.286 RESID 44 (T): H 8.881 8.881 8.889 -0.008 RESID 45 (S): N 116.018 116.018 116.326 -0.308 RESID 45 (S): HA 4.117 4.117 4.211 -0.094 RESID 45 (S): CA 62.507 62.507 62.320 0.187 RESID 45 (S): CB 62.706 62.706 62.994 -0.288 RESID 45 (S): H 8.020 8.020 7.778 0.242 RESID 46 (G): N 108.460 108.460 109.185 -0.725 RESID 46 (G): CA 47.106 47.106 46.669 0.437 RESID 46 (G): H 7.871 7.871 7.452 0.419 RESID 47 (L): N 123.148 123.148 122.231 0.917 RESID 47 (L): HA 3.830 3.830 3.868 -0.038 RESID 47 (L): CA 58.340 58.340 57.675 0.665 RESID 47 (L): CB 42.432 42.432 41.507 0.925 RESID 47 (L): H 8.221 8.221 7.443 0.778 RESID 48 (R): N 118.694 118.694 119.109 -0.415 RESID 48 (R): HA 3.847 3.847 3.998 -0.151 RESID 48 (R): CA 60.238 60.238 59.800 0.438 RESID 48 (R): CB 30.345 30.345 29.856 0.489 RESID 48 (R): H 8.646 8.646 8.194 0.452 RESID 49 (A): N 122.114 122.114 120.828 1.286 RESID 49 (A): HA 4.159 4.159 4.253 -0.094 RESID 49 (A): CA 55.208 55.208 55.020 0.188 RESID 49 (A): CB 18.092 18.092 18.173 -0.081 RESID 49 (A): H 8.078 8.078 7.571 0.507 RESID 50 (T): N 115.708 115.708 116.399 -0.691 RESID 50 (T): HA 3.696 3.696 4.048 -0.352 RESID 50 (T): CA 67.692 67.692 66.593 1.099 RESID 50 (T): CB 68.599 68.599 68.583 0.016 RESID 50 (T): H 7.577 7.577 8.213 -0.636 RESID 51 (L): N 121.108 121.108 122.887 -1.779 RESID 51 (L): HA 3.791 3.791 4.120 -0.329 RESID 51 (L): CA 58.253 58.253 57.808 0.445 RESID 51 (L): CB 41.986 41.986 40.779 1.206 RESID 51 (L): H 8.014 8.014 8.713 -0.699 RESID 52 (S): N 115.122 115.122 114.313 0.809 RESID 52 (S): HA 4.154 4.154 4.089 0.065 RESID 52 (S): CA 61.765 61.765 61.458 0.307 RESID 52 (S): CB 62.901 62.901 62.801 0.100 RESID 52 (S): H 8.442 8.442 7.934 0.508 RESID 53 (N): N 119.438 119.438 119.851 -0.413 RESID 53 (N): HA 4.640 4.640 4.495 0.145 RESID 53 (N): CA 55.993 55.993 56.006 -0.013 RESID 53 (N): CB 39.508 39.508 38.748 0.760 RESID 53 (N): H 7.705 7.705 7.957 -0.252 RESID 54 (L): N 120.042 120.042 120.121 -0.079 RESID 54 (L): HA 4.193 4.193 4.293 -0.100 RESID 54 (L): CA 57.115 57.115 57.049 0.066 RESID 54 (L): CB 42.989 42.989 42.272 0.717 RESID 54 (L): H 7.811 7.811 8.260 -0.449 RESID 55 (G): N 109.450 109.450 106.418 3.032 RESID 55 (G): CA 47.676 47.676 46.502 1.174 RESID 55 (G): H 8.074 8.074 8.184 -0.110 RESID 56 (D): N 121.016 121.016 118.018 2.998 RESID 56 (D): HA 4.757 4.757 4.795 -0.038 RESID 56 (D): CA 54.811 54.811 53.653 1.158 RESID 56 (D): CB 40.538 40.538 40.967 -0.429 RESID 56 (D): H 8.144 8.144 7.317 0.827 RESID 57 (S): N 113.978 113.978 114.460 -0.482 RESID 57 (S): HA 4.305 4.305 4.471 -0.166 RESID 57 (S): CA 60.031 60.031 59.467 0.564 RESID 57 (S): CB 65.212 65.212 64.366 0.846 RESID 57 (S): H 7.742 7.742 7.811 -0.069 RESID 58 (G): N 110.315 110.315 107.813 2.502 RESID 58 (G): CA 45.690 45.690 44.928 0.762 RESID 58 (G): H 8.306 8.306 7.808 0.498 RESID 59 (M): N 120.024 120.024 116.586 3.438 RESID 59 (M): HA 4.416 4.416 4.768 -0.352 RESID 59 (M): CA 56.597 56.597 55.062 1.536 RESID 59 (M): CB 34.328 34.328 34.018 0.310 RESID 59 (M): H 7.686 7.686 7.384 0.302 RESID 60 (S): N 122.795 122.795 114.024 8.771 RESID 60 (S): HA 4.601 4.601 4.787 -0.186 RESID 60 (S): CA 57.598 57.598 54.668 2.930 RESID 60 (S): CB 62.511 62.511 65.183 -2.672 RESID 60 (S): H 9.088 9.088 8.312 0.776 RESID 61 (P): HA 4.215 4.215 4.530 -0.315 RESID 61 (P): CA 66.622 66.622 64.280 2.342 RESID 61 (P): CB 31.961 31.961 31.971 -0.010 RESID 62 (N): N 113.170 113.170 116.429 -3.259 RESID 62 (N): HA 4.377 4.377 4.689 -0.312 RESID 62 (N): CA 56.416 56.416 55.203 1.212 RESID 62 (N): CB 38.004 38.004 39.950 -1.946 RESID 62 (N): H 8.389 8.389 8.417 -0.028 RESID 63 (E): N 120.222 120.222 120.732 -0.510 RESID 63 (E): HA 3.752 3.752 4.132 -0.380 RESID 63 (E): CA 59.668 59.668 58.645 1.023 RESID 63 (E): CB 37.837 37.837 29.207 8.630 RESID 63 (E): H 7.428 7.428 7.638 -0.210 RESID 64 (A): N 120.568 120.568 122.060 -1.492 RESID 64 (A): HA 4.076 4.076 4.047 0.029 RESID 64 (A): CA 54.820 54.820 55.452 -0.632 RESID 64 (A): CB 18.342 18.342 18.537 -0.195 RESID 64 (A): H 8.640 8.640 7.832 0.808 RESID 65 (K): N 115.104 115.104 116.796 -1.692 RESID 65 (K): HA 3.623 3.623 4.013 -0.390 RESID 65 (K): CA 60.876 60.876 59.246 1.630 RESID 65 (K): CB 32.852 32.852 32.198 0.654 RESID 65 (K): H 7.472 7.472 8.246 -0.774 RESID 66 (V): N 116.911 116.911 119.628 -2.717 RESID 66 (V): HA 3.551 3.551 3.960 -0.409 RESID 66 (V): CA 67.304 67.304 64.545 2.759 RESID 66 (V): CB 31.543 31.543 31.979 -0.436 RESID 66 (V): H 7.045 7.045 7.353 -0.308 RESID 67 (E): N 120.755 120.755 119.914 0.841 RESID 67 (E): HA 4.042 4.042 4.089 -0.047 RESID 67 (E): CA 58.409 58.409 59.928 -1.519 RESID 67 (E): CB 32.935 32.935 29.703 3.232 RESID 67 (E): H 8.439 8.439 8.648 -0.209 RESID 68 (V): N 119.280 119.280 115.619 3.661 RESID 68 (V): HA 3.355 3.355 3.739 -0.384 RESID 68 (V): CA 67.433 67.433 66.230 1.203 RESID 68 (V): CB 30.652 30.652 31.026 -0.373 RESID 68 (V): H 8.473 8.473 8.022 0.451 RESID 69 (L): N 117.578 117.578 119.655 -2.077 RESID 69 (L): HA 3.958 3.958 4.002 -0.044 RESID 69 (L): CA 58.357 58.357 57.413 0.944 RESID 69 (L): CB 42.098 42.098 41.266 0.833 RESID 69 (L): H 7.292 7.292 7.555 -0.263 RESID 70 (L): N 118.482 118.482 118.857 -0.375 RESID 70 (L): HA 3.981 3.981 3.924 0.057 RESID 70 (L): CA 58.374 58.374 57.980 0.394 RESID 70 (L): CB 42.181 42.181 41.947 0.234 RESID 70 (L): H 8.237 8.237 7.544 0.693 RESID 71 (E): N 123.582 123.582 120.172 3.410 RESID 71 (E): HA 3.724 3.724 3.940 -0.216 RESID 71 (E): CA 61.083 61.083 59.262 1.821 RESID 71 (E): CB 37.308 37.308 29.611 7.697 RESID 71 (E): H 8.915 8.915 7.797 1.118 RESID 72 (A): N 123.321 123.321 121.928 1.393 RESID 72 (A): HA 4.064 4.064 3.924 0.140 RESID 72 (A): CA 55.700 55.700 55.234 0.466 RESID 72 (A): CB 17.841 17.841 18.343 -0.503 RESID 72 (A): H 8.994 8.994 8.292 0.702 RESID 73 (L): N 118.574 118.574 118.390 0.184 RESID 73 (L): HA 3.958 3.958 4.056 -0.098 RESID 73 (L): CA 58.236 58.236 57.325 0.911 RESID 73 (L): CB 42.348 42.348 41.974 0.374 RESID 73 (L): H 8.544 8.544 7.437 1.107 RESID 74 (T): N 115.785 115.785 116.226 -0.441 RESID 74 (T): HA 3.578 3.578 3.835 -0.257 RESID 74 (T): CA 68.727 68.727 67.334 1.393 RESID 74 (T): CB 67.691 67.691 68.485 -0.794 RESID 74 (T): H 8.137 8.137 7.774 0.363 RESID 75 (A): N 123.543 123.543 123.140 0.403 RESID 75 (A): HA 3.696 3.696 4.352 -0.656 RESID 75 (A): CA 55.562 55.562 54.839 0.723 RESID 75 (A): CB 19.373 19.373 18.428 0.945 RESID 75 (A): H 8.585 8.585 7.749 0.836 RESID 76 (A): N 118.729 118.729 120.994 -2.265 RESID 76 (A): HA 3.774 3.774 4.054 -0.280 RESID 76 (A): CA 55.441 55.441 54.397 1.044 RESID 76 (A): CB 18.148 18.148 18.635 -0.487 RESID 76 (A): H 8.199 8.199 7.222 0.977 RESID 77 (L): N 117.321 117.321 119.529 -2.208 RESID 77 (L): HA 3.875 3.875 3.817 0.058 RESID 77 (L): CA 58.202 58.202 57.959 0.242 RESID 77 (L): CB 40.622 40.622 41.715 -1.093 RESID 77 (L): H 8.265 8.265 8.809 -0.544 RESID 78 (Q): N 121.687 121.687 117.692 3.995 RESID 78 (Q): HA 3.813 3.813 4.020 -0.207 RESID 78 (Q): CA 58.633 58.633 58.378 0.255 RESID 78 (Q): CB 32.439 32.439 28.321 4.118 RESID 78 (Q): H 8.776 8.776 7.928 0.848 RESID 79 (L): N 120.042 120.042 120.721 -0.679 RESID 79 (L): HA 4.008 4.008 4.152 -0.144 RESID 79 (L): CA 57.736 57.736 57.463 0.273 RESID 79 (L): CB 42.543 42.543 42.245 0.298 RESID 79 (L): H 7.990 7.990 7.326 0.664 RESID 80 (L): N 122.157 122.157 120.278 1.879 RESID 80 (L): HA 3.824 3.824 4.023 -0.199 RESID 80 (L): CA 58.089 58.089 57.046 1.043 RESID 80 (L): CB 42.404 42.404 39.927 2.477 RESID 80 (L): H 8.454 8.454 8.711 -0.257 RESID 81 (S): N 114.179 114.179 115.003 -0.824 RESID 81 (S): HA 3.897 3.897 4.245 -0.348 RESID 81 (S): CA 61.756 61.756 60.860 0.896 RESID 81 (S): CB 63.486 63.486 62.976 0.510 RESID 81 (S): H 8.006 8.006 7.904 0.102 RESID 82 (S): N 113.392 113.392 114.488 -1.096 RESID 82 (S): HA 4.718 4.718 4.714 0.004 RESID 82 (S): CA 57.718 57.718 57.779 -0.061 RESID 82 (S): CB 64.377 64.377 64.640 -0.263 RESID 82 (S): H 7.160 7.160 7.987 -0.827 RESID 83 (S): N 117.607 117.607 118.977 -1.370 RESID 83 (S): HA 4.885 4.885 4.611 0.274 RESID 83 (S): CA 59.263 59.263 58.124 1.139 RESID 83 (S): CB 65.352 65.352 64.628 0.724 RESID 83 (S): H 7.369 7.369 7.905 -0.536 RESID 84 (T): N 117.656 117.656 115.618 2.038 RESID 84 (T): HA 4.545 4.545 4.470 0.075 RESID 84 (T): CA 62.006 62.006 62.409 -0.403 RESID 84 (T): CB 69.724 69.724 69.332 0.392 RESID 84 (T): H 8.488 8.488 8.093 0.395 RESID 85 (L): N 130.429 130.429 119.657 10.772 RESID 85 (L): HA 4.288 4.288 4.105 0.183 RESID 85 (L): CA 56.295 56.295 55.252 1.043 RESID 85 (L): CB 42.390 42.390 40.484 1.906 RESID 85 (L): H 8.878 8.878 7.702 1.176 RESID 86 (G): N 112.150 112.150 107.122 5.028 RESID 86 (G): CA 43.802 43.802 45.615 -1.813 RESID 86 (G): H 7.901 7.901 8.896 -0.995 RESID 87 (A): N 122.559 122.559 122.507 0.052 RESID 87 (A): HA 4.284 4.284 4.493 -0.209 RESID 87 (A): CA 51.955 51.955 52.126 -0.170 RESID 87 (A): CB 19.345 19.345 19.732 -0.387 RESID 87 (A): H 8.113 8.113 7.608 0.505 RESID 88 (V): N 122.375 122.375 118.208 4.167 RESID 88 (V): HA 3.807 3.807 4.275 -0.468 RESID 88 (V): CA 62.964 62.964 62.801 0.163 RESID 88 (V): CB 32.629 32.629 32.833 -0.204 RESID 88 (V): H 8.447 8.447 8.337 0.110 RESID 89 (D): N 127.408 127.408 119.382 8.026 RESID 89 (D): HA 4.858 4.858 4.460 0.398 RESID 89 (D): CA 52.602 52.602 54.517 -1.915 RESID 89 (D): CB 40.817 40.817 40.094 0.723 RESID 89 (D): H 8.570 8.570 8.417 0.153 RESID 90 (T): N 116.481 116.481 109.983 6.498 RESID 90 (T): HA 3.953 3.953 4.093 -0.140 RESID 90 (T): CA 63.879 63.879 64.114 -0.235 RESID 90 (T): CB 68.833 68.833 69.099 -0.266 RESID 90 (T): H 8.539 8.539 8.292 0.247 RESID 91 (T): N 114.681 114.681 115.593 -0.912 RESID 91 (T): HA 4.182 4.182 4.281 -0.099 RESID 91 (T): CA 64.750 64.750 64.150 0.600 RESID 91 (T): CB 69.055 69.055 68.717 0.338 RESID 91 (T): H 8.335 8.335 7.936 0.399 RESID 92 (S): N 114.236 114.236 116.887 -2.651 RESID 92 (S): HA 4.668 4.668 4.615 0.053 RESID 92 (S): CA 58.460 58.460 58.555 -0.095 RESID 92 (S): CB 64.433 64.433 63.548 0.885 RESID 92 (S): H 7.642 7.642 7.626 0.016 RESID 93 (I): N 122.128 122.128 123.230 -1.102 RESID 93 (I): HA 3.813 3.813 3.739 0.074 RESID 93 (I): CA 65.130 65.130 65.360 -0.230 RESID 93 (I): CB 38.199 38.199 37.227 0.972 RESID 93 (I): H 7.276 7.276 7.170 0.106 RESID 94 (G): N 108.426 108.426 107.119 1.307 RESID 94 (G): CA 46.999 46.999 47.192 -0.193 RESID 94 (G): H 8.756 8.756 8.657 0.099 RESID 95 (L): N 123.674 123.674 122.452 1.222 RESID 95 (L): HA 4.282 4.282 4.123 0.159 RESID 95 (L): CA 58.029 58.029 57.593 0.436 RESID 95 (L): CB 41.262 41.262 41.768 -0.506 RESID 95 (L): H 7.568 7.568 7.429 0.139 RESID 96 (T): N 119.717 119.717 116.760 2.957 RESID 96 (T): HA 3.837 3.837 3.850 -0.013 RESID 96 (T): CA 66.683 66.683 67.396 -0.713 RESID 96 (T): CB 67.969 67.969 68.562 -0.593 RESID 96 (T): H 8.430 8.430 8.627 -0.197 RESID 97 (S): N 117.285 117.285 116.144 1.141 RESID 97 (S): HA 4.094 4.094 4.069 0.025 RESID 97 (S): CA 62.507 62.507 61.941 0.566 RESID 97 (S): CB 62.845 62.845 62.836 0.009 RESID 97 (S): H 9.000 9.000 8.682 0.318 RESID 98 (N): N 121.846 121.846 119.318 2.528 RESID 98 (N): HA 4.388 4.388 4.540 -0.152 RESID 98 (N): CA 56.882 56.882 55.349 1.533 RESID 98 (N): CB 38.834 38.834 38.621 0.213 RESID 98 (N): H 7.939 7.939 7.660 0.279 RESID 99 (S): N 117.585 117.585 116.956 0.629 RESID 99 (S): HA 4.204 4.204 4.193 0.011 RESID 99 (S): CA 62.886 62.886 61.815 1.071 RESID 99 (S): CB 62.984 62.984 63.140 -0.156 RESID 99 (S): H 8.370 8.370 8.187 0.183 RESID 100 (V): N 121.524 121.524 119.425 2.099 RESID 100 (V): HA 3.551 3.551 3.260 0.291 RESID 100 (V): CA 67.951 67.951 65.621 2.330 RESID 100 (V): CB 31.654 31.654 29.955 1.699 RESID 100 (V): H 8.565 8.565 8.079 0.486 RESID 101 (S): N 113.005 113.005 116.378 -3.373 RESID 101 (S): HA 3.875 3.875 4.114 -0.239 RESID 101 (S): CA 62.326 62.326 61.808 0.518 RESID 101 (S): CB 63.263 63.263 62.770 0.493 RESID 101 (S): H 8.272 8.272 7.749 0.523 RESID 102 (K): N 119.357 119.357 121.385 -2.028 RESID 102 (K): HA 4.020 4.020 4.114 -0.094 RESID 102 (K): CA 59.599 59.599 58.997 0.602 RESID 102 (K): CB 33.143 33.143 32.449 0.695 RESID 102 (K): H 7.953 7.953 7.711 0.242 RESID 103 (A): N 120.882 120.882 122.887 -2.005 RESID 103 (A): HA 4.243 4.243 4.148 0.095 RESID 103 (A): CA 54.587 54.587 55.069 -0.482 RESID 103 (A): CB 20.626 20.626 18.624 2.002 RESID 103 (A): H 8.049 8.049 8.266 -0.217 RESID 104 (V): N 116.191 116.191 118.697 -2.506 RESID 104 (V): HA 3.249 3.249 3.675 -0.426 RESID 104 (V): CA 67.114 67.114 66.883 0.231 RESID 104 (V): CB 31.014 31.014 31.898 -0.885 RESID 104 (V): H 8.572 8.572 8.449 0.123 RESID 105 (A): N 121.884 121.884 120.674 1.210 RESID 105 (A): HA 3.891 3.891 4.353 -0.462 RESID 105 (A): CA 55.303 55.303 54.226 1.077 RESID 105 (A): CB 18.482 18.482 18.450 0.032 RESID 105 (A): H 8.347 8.347 7.822 0.525 RESID 106 (Q): N 113.657 113.657 118.836 -5.179 RESID 106 (Q): HA 4.031 4.031 4.180 -0.149 RESID 106 (Q): CA 58.348 58.348 58.241 0.107 RESID 106 (Q): CB 35.247 35.247 29.108 6.139 RESID 106 (Q): H 7.838 7.838 7.956 -0.118 RESID 107 (A): N 117.818 117.818 120.545 -2.727 RESID 107 (A): HA 4.254 4.254 4.386 -0.132 RESID 107 (A): CA 54.155 54.155 54.096 0.059 RESID 107 (A): CB 22.158 22.158 19.178 2.979 RESID 107 (A): H 8.145 8.145 8.034 0.111 RESID 108 (L): N 113.428 113.428 117.782 -4.354 RESID 108 (L): HA 4.422 4.422 4.317 0.105 RESID 108 (L): CA 54.405 54.405 55.290 -0.885 RESID 108 (L): CB 42.655 42.655 43.015 -0.360 RESID 108 (L): H 8.341 8.341 7.819 0.522 N HA C CA CB H RESID 3 (F): 1.843 -0.303 ----- 2.718 0.221 -0.106 RESID 4 (G): -1.890 ----- ----- 0.791 ----- 0.415 RESID 5 (L): -0.125 -0.145 ----- 0.305 0.410 -0.167 RESID 6 (V): 3.739 -0.065 ----- 0.188 0.564 0.051 RESID 7 (L): 2.967 0.114 ----- 0.508 0.092 0.596 RESID 8 (N): -1.388 0.206 ----- -0.916 0.380 0.024 RESID 9 (S): -0.464 0.173 ----- -0.931 0.674 -0.662 RESID 10 (P): ----- -0.011 ----- 0.183 -0.029 ----- RESID 11 (N): 1.749 0.257 ----- 1.008 2.373 0.385 RESID 12 (G): 13.149 ----- ----- -2.476 ----- -0.439 RESID 13 (L): 5.244 -0.891 ----- 2.822 0.350 1.191 RESID 14 (R): -5.776 0.071 ----- -0.447 -0.327 0.172 RESID 15 (S): 3.187 0.007 ----- 0.055 0.961 0.580 RESID 16 (P): ----- 0.067 ----- 0.372 -0.204 ----- RESID 17 (Q): -0.558 0.097 ----- 0.480 0.887 -0.134 RESID 18 (A): 0.288 -0.203 ----- 0.832 1.021 -0.351 RESID 19 (K): -2.077 -0.212 ----- 1.154 -0.437 -0.042 RESID 20 (A): -1.930 0.082 ----- 0.138 0.111 -0.217 RESID 21 (R): -0.164 0.047 ----- 1.280 1.755 0.165 RESID 22 (I): 2.701 -0.187 ----- 0.850 0.529 1.062 RESID 23 (N): 1.210 -0.034 ----- 0.302 0.621 0.446 RESID 24 (N): 0.053 0.020 ----- 0.461 -0.086 0.330 RESID 25 (L): 1.667 0.116 ----- -0.200 1.222 0.362 RESID 26 (A): 2.916 -0.286 ----- 0.960 -1.402 0.777 RESID 27 (S): 1.207 -0.211 ----- 1.963 -1.040 0.696 RESID 28 (A): -0.741 0.164 ----- 0.044 -0.684 0.019 RESID 29 (L): 0.360 -0.178 ----- -0.148 1.063 0.221 RESID 30 (S): 0.078 -0.056 ----- 1.071 -0.006 0.054 RESID 31 (T): -5.422 0.169 ----- -1.188 0.124 -0.454 RESID 32 (A): -0.321 0.075 ----- -0.498 0.966 0.200 RESID 33 (V): -2.065 0.275 ----- -1.520 0.872 -0.602 RESID 34 (G): -0.922 ----- ----- -0.643 ----- -0.676 RESID 35 (R): 0.418 0.055 ----- 0.804 0.176 0.293 RESID 36 (N): -2.340 0.081 ----- 0.569 -0.135 0.483 RESID 37 (G): -0.794 ----- ----- -0.848 ----- -0.193 RESID 38 (V): 1.412 0.070 ----- -0.432 -0.435 0.899 RESID 39 (D): -0.447 -0.208 ----- 0.801 0.584 0.444 RESID 40 (V): 3.052 -0.227 ----- 1.708 0.687 0.237 RESID 41 (N): 4.374 0.059 ----- 0.394 -0.340 0.122 RESID 42 (A): 1.936 -0.012 ----- 0.308 0.157 0.766 RESID 43 (F): -0.262 0.337 ----- -3.401 0.010 -0.131 RESID 44 (T): 2.323 0.262 ----- 2.561 -0.286 -0.008 RESID 45 (S): -0.308 -0.094 ----- 0.187 -0.288 0.242 RESID 46 (G): -0.725 ----- ----- 0.437 ----- 0.419 RESID 47 (L): 0.917 -0.038 ----- 0.665 0.925 0.778 RESID 48 (R): -0.415 -0.151 ----- 0.438 0.489 0.452 RESID 49 (A): 1.286 -0.094 ----- 0.188 -0.081 0.507 RESID 50 (T): -0.691 -0.352 ----- 1.099 0.016 -0.636 RESID 51 (L): -1.779 -0.329 ----- 0.445 1.206 -0.699 RESID 52 (S): 0.809 0.065 ----- 0.307 0.100 0.508 RESID 53 (N): -0.413 0.145 ----- -0.013 0.760 -0.252 RESID 54 (L): -0.079 -0.100 ----- 0.066 0.717 -0.449 RESID 55 (G): 3.032 ----- ----- 1.174 ----- -0.110 RESID 56 (D): 2.998 -0.038 ----- 1.158 -0.429 0.827 RESID 57 (S): -0.482 -0.166 ----- 0.564 0.846 -0.069 RESID 58 (G): 2.502 ----- ----- 0.762 ----- 0.498 RESID 59 (M): 3.438 -0.352 ----- 1.536 0.310 0.302 RESID 60 (S): 8.771 -0.186 ----- 2.930 -2.672 0.776 RESID 61 (P): ----- -0.315 ----- 2.342 -0.010 ----- RESID 62 (N): -3.259 -0.312 ----- 1.212 -1.946 -0.028 RESID 63 (E): -0.510 -0.380 ----- 1.023 8.630 -0.210 RESID 64 (A): -1.492 0.029 ----- -0.632 -0.195 0.808 RESID 65 (K): -1.692 -0.390 ----- 1.630 0.654 -0.774 RESID 66 (V): -2.717 -0.409 ----- 2.759 -0.436 -0.308 RESID 67 (E): 0.841 -0.047 ----- -1.519 3.232 -0.209 RESID 68 (V): 3.661 -0.384 ----- 1.203 -0.373 0.451 RESID 69 (L): -2.077 -0.044 ----- 0.944 0.833 -0.263 RESID 70 (L): -0.375 0.057 ----- 0.394 0.234 0.693 RESID 71 (E): 3.410 -0.216 ----- 1.821 7.697 1.118 RESID 72 (A): 1.393 0.140 ----- 0.466 -0.503 0.702 RESID 73 (L): 0.184 -0.098 ----- 0.911 0.374 1.107 RESID 74 (T): -0.441 -0.257 ----- 1.393 -0.794 0.363 RESID 75 (A): 0.403 -0.656 ----- 0.723 0.945 0.836 RESID 76 (A): -2.265 -0.280 ----- 1.044 -0.487 0.977 RESID 77 (L): -2.208 0.058 ----- 0.242 -1.093 -0.544 RESID 78 (Q): 3.995 -0.207 ----- 0.255 4.118 0.848 RESID 79 (L): -0.679 -0.144 ----- 0.273 0.298 0.664 RESID 80 (L): 1.879 -0.199 ----- 1.043 2.477 -0.257 RESID 81 (S): -0.824 -0.348 ----- 0.896 0.510 0.102 RESID 82 (S): -1.096 0.004 ----- -0.061 -0.263 -0.827 RESID 83 (S): -1.370 0.274 ----- 1.139 0.724 -0.536 RESID 84 (T): 2.038 0.075 ----- -0.403 0.392 0.395 RESID 85 (L): 10.772 0.183 ----- 1.043 1.906 1.176 RESID 86 (G): 5.028 ----- ----- -1.813 ----- -0.995 RESID 87 (A): 0.052 -0.209 ----- -0.170 -0.387 0.505 RESID 88 (V): 4.167 -0.468 ----- 0.163 -0.204 0.110 RESID 89 (D): 8.026 0.398 ----- -1.915 0.723 0.153 RESID 90 (T): 6.498 -0.140 ----- -0.235 -0.266 0.247 RESID 91 (T): -0.912 -0.099 ----- 0.600 0.338 0.399 RESID 92 (S): -2.651 0.053 ----- -0.095 0.885 0.016 RESID 93 (I): -1.102 0.074 ----- -0.230 0.972 0.106 RESID 94 (G): 1.307 ----- ----- -0.193 ----- 0.099 RESID 95 (L): 1.222 0.159 ----- 0.436 -0.506 0.139 RESID 96 (T): 2.957 -0.013 ----- -0.713 -0.593 -0.197 RESID 97 (S): 1.141 0.025 ----- 0.566 0.009 0.318 RESID 98 (N): 2.528 -0.152 ----- 1.533 0.213 0.279 RESID 99 (S): 0.629 0.011 ----- 1.071 -0.156 0.183 RESID 100 (V): 2.099 0.291 ----- 2.330 1.699 0.486 RESID 101 (S): -3.373 -0.239 ----- 0.518 0.493 0.523 RESID 102 (K): -2.028 -0.094 ----- 0.602 0.695 0.242 RESID 103 (A): -2.005 0.095 ----- -0.482 2.002 -0.217 RESID 104 (V): -2.506 -0.426 ----- 0.231 -0.885 0.123 RESID 105 (A): 1.210 -0.462 ----- 1.077 0.032 0.525 RESID 106 (Q): -5.179 -0.149 ----- 0.107 6.139 -0.118 RESID 107 (A): -2.727 -0.132 ----- 0.059 2.979 0.111 RESID 108 (L): -4.354 0.105 ----- -0.885 -0.360 0.522 DATA CS_STAT_INFO N RMS: 3.078 ppm Count: 104 Average Difference: -0.629 +/- 3.027 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 115 Average Difference: 0.059 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 107 Average Difference: -0.442 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.672 ppm Count: 98 Average Difference: -0.548 +/- 1.588 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 104 Average Difference: -0.197 +/- 0.483 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 113.808 3.304 RESID 2 (S): HA 4.500 4.500 4.087 0.413 RESID 2 (S): CA 58.547 58.547 58.210 0.337 RESID 2 (S): CB 63.820 63.820 63.763 0.057 RESID 2 (S): H 8.748 8.748 7.739 1.009 RESID 3 (F): N 123.783 123.783 122.590 1.193 RESID 3 (F): HA 4.221 4.221 4.584 -0.363 RESID 3 (F): CA 61.091 61.091 58.703 2.388 RESID 3 (F): CB 38.867 38.867 39.094 -0.227 RESID 3 (F): H 8.398 8.398 8.623 -0.225 RESID 4 (G): N 106.435 106.435 107.671 -1.236 RESID 4 (G): CA 47.219 47.219 46.197 1.022 RESID 4 (G): H 8.699 8.699 8.023 0.676 RESID 5 (L): N 121.041 121.041 119.522 1.519 RESID 5 (L): HA 4.131 4.131 4.299 -0.168 RESID 5 (L): CA 57.606 57.606 57.408 0.198 RESID 5 (L): CB 41.791 41.791 41.670 0.121 RESID 5 (L): H 7.590 7.590 7.584 0.006 RESID 6 (V): N 118.980 118.980 115.919 3.061 RESID 6 (V): HA 3.701 3.701 3.742 -0.041 RESID 6 (V): CA 65.768 65.768 65.957 -0.189 RESID 6 (V): CB 32.323 32.323 31.827 0.496 RESID 6 (V): H 7.630 7.630 7.467 0.163 RESID 7 (L): N 120.127 120.127 117.566 2.561 RESID 7 (L): HA 4.260 4.260 4.243 0.017 RESID 7 (L): CA 57.071 57.071 56.903 0.168 RESID 7 (L): CB 41.791 41.791 41.370 0.421 RESID 7 (L): H 8.171 8.171 7.595 0.576 RESID 8 (N): N 114.592 114.592 115.680 -1.088 RESID 8 (N): HA 4.824 4.824 4.749 0.075 RESID 8 (N): CA 52.723 52.723 52.756 -0.033 RESID 8 (N): CB 39.341 39.341 39.292 0.049 RESID 8 (N): H 7.602 7.602 7.583 0.019 RESID 9 (S): N 116.029 116.029 116.672 -0.643 RESID 9 (S): HA 4.690 4.690 4.533 0.157 RESID 9 (S): CA 56.675 56.675 57.554 -0.879 RESID 9 (S): CB 64.210 64.210 63.579 0.631 RESID 9 (S): H 7.186 7.186 7.722 -0.536 RESID 10 (P): HA 4.439 4.439 4.472 -0.033 RESID 10 (P): CA 64.707 64.707 64.485 0.222 RESID 10 (P): CB 32.044 32.044 32.062 -0.018 RESID 11 (N): N 114.702 114.702 112.613 2.089 RESID 11 (N): HA 5.059 5.059 4.813 0.246 RESID 11 (N): CA 52.766 52.766 51.943 0.823 RESID 11 (N): CB 40.287 40.287 38.006 2.281 RESID 11 (N): H 8.150 8.150 7.743 0.407 RESID 12 (G): N 122.938 122.938 109.366 13.572 RESID 12 (G): CA 44.121 44.121 46.242 -2.121 RESID 12 (G): H 7.324 7.324 7.708 -0.384 RESID 13 (L): N 124.662 124.662 119.557 5.105 RESID 13 (L): HA 3.729 3.729 4.588 -0.859 RESID 13 (L): CA 58.020 58.020 55.044 2.977 RESID 13 (L): CB 43.685 43.685 42.856 0.829 RESID 13 (L): H 9.253 9.253 8.148 1.105 RESID 14 (R): N 113.071 113.071 118.713 -5.642 RESID 14 (R): HA 4.288 4.288 4.197 0.091 RESID 14 (R): CA 56.390 56.390 57.205 -0.815 RESID 14 (R): CB 30.039 30.039 30.486 -0.447 RESID 14 (R): H 8.168 8.168 7.822 0.346 RESID 15 (S): N 118.055 118.055 113.992 4.063 RESID 15 (S): HA 4.690 4.690 4.698 -0.008 RESID 15 (S): CA 57.520 57.520 57.581 -0.061 RESID 15 (S): CB 65.463 65.463 64.561 0.902 RESID 15 (S): H 8.264 8.264 7.727 0.537 RESID 16 (P): HA 4.377 4.377 4.297 0.080 RESID 16 (P): CA 65.354 65.354 65.034 0.320 RESID 16 (P): CB 31.766 31.766 31.957 -0.191 RESID 17 (Q): N 117.374 117.374 117.557 -0.183 RESID 17 (Q): HA 4.115 4.115 4.026 0.089 RESID 17 (Q): CA 59.271 59.271 58.809 0.462 RESID 17 (Q): CB 27.894 27.894 27.185 0.709 RESID 17 (Q): H 8.661 8.661 8.843 -0.182 RESID 18 (A): N 122.904 122.904 122.413 0.491 RESID 18 (A): HA 3.869 3.869 4.019 -0.150 RESID 18 (A): CA 55.389 55.389 55.071 0.318 RESID 18 (A): CB 19.317 19.317 18.388 0.929 RESID 18 (A): H 7.785 7.785 7.712 0.073 RESID 19 (K): N 116.947 116.947 119.192 -2.245 RESID 19 (K): HA 3.752 3.752 3.990 -0.238 RESID 19 (K): CA 60.730 60.730 59.372 1.358 RESID 19 (K): CB 31.599 31.599 31.914 -0.315 RESID 19 (K): H 7.410 7.410 7.387 0.023 RESID 20 (A): N 119.887 119.887 121.871 -1.984 RESID 20 (A): HA 4.171 4.171 3.997 0.174 RESID 20 (A): CA 55.009 55.009 55.099 -0.090 RESID 20 (A): CB 18.287 18.287 18.442 -0.155 RESID 20 (A): H 7.362 7.362 7.672 -0.310 RESID 21 (R): N 118.182 118.182 118.647 -0.465 RESID 21 (R): HA 4.048 4.048 3.995 0.053 RESID 21 (R): CA 60.592 60.592 59.225 1.367 RESID 21 (R): CB 32.016 32.016 30.236 1.780 RESID 21 (R): H 7.502 7.502 7.490 0.012 RESID 22 (I): N 122.484 122.484 119.866 2.618 RESID 22 (I): HA 3.545 3.545 3.695 -0.150 RESID 22 (I): CA 66.010 66.010 65.117 0.893 RESID 22 (I): CB 38.004 38.004 37.528 0.476 RESID 22 (I): H 9.258 9.258 8.080 1.178 RESID 23 (N): N 119.721 119.721 119.082 0.639 RESID 23 (N): HA 4.277 4.277 4.332 -0.055 RESID 23 (N): CA 57.158 57.158 56.723 0.435 RESID 23 (N): CB 38.951 38.951 38.388 0.563 RESID 23 (N): H 8.395 8.395 7.942 0.453 RESID 24 (N): N 117.554 117.554 118.375 -0.821 RESID 24 (N): HA 4.495 4.495 4.471 0.024 RESID 24 (N): CA 56.459 56.459 55.753 0.706 RESID 24 (N): CB 37.954 37.954 38.160 -0.206 RESID 24 (N): H 8.002 8.002 7.665 0.337 RESID 25 (L): N 123.367 123.367 121.940 1.427 RESID 25 (L): HA 4.154 4.154 4.041 0.113 RESID 25 (L): CA 57.917 57.917 58.292 -0.375 RESID 25 (L): CB 42.933 42.933 41.816 1.117 RESID 25 (L): H 8.235 8.235 7.607 0.628 RESID 26 (A): N 123.137 123.137 119.984 3.153 RESID 26 (A): HA 3.869 3.869 4.055 -0.186 RESID 26 (A): CA 55.708 55.708 54.814 0.894 RESID 26 (A): CB 16.950 16.950 18.131 -1.181 RESID 26 (A): H 9.068 9.068 8.411 0.657 RESID 27 (S): N 113.809 113.809 113.206 0.603 RESID 27 (S): HA 4.182 4.182 4.443 -0.261 RESID 27 (S): CA 62.075 62.075 60.104 1.971 RESID 27 (S): CB 62.929 62.929 64.036 -1.107 RESID 27 (S): H 8.004 8.004 7.407 0.597 RESID 28 (A): N 124.782 124.782 125.626 -0.844 RESID 28 (A): HA 4.204 4.204 4.038 0.166 RESID 28 (A): CA 55.260 55.260 55.184 0.076 RESID 28 (A): CB 17.702 17.702 18.381 -0.679 RESID 28 (A): H 7.970 7.970 7.782 0.188 RESID 29 (L): N 117.907 117.907 117.618 0.289 RESID 29 (L): HA 3.824 3.824 3.956 -0.132 RESID 29 (L): CA 57.995 57.995 58.124 -0.129 RESID 29 (L): CB 42.526 42.526 41.418 1.108 RESID 29 (L): H 8.960 8.960 8.708 0.252 RESID 30 (S): N 112.859 112.859 112.537 0.322 RESID 30 (S): HA 4.076 4.076 4.121 -0.045 RESID 30 (S): CA 61.998 61.998 60.940 1.058 RESID 30 (S): CB 63.012 63.012 62.918 0.094 RESID 30 (S): H 7.951 7.951 7.936 0.015 RESID 31 (T): N 109.820 109.820 115.877 -6.057 RESID 31 (T): HA 4.472 4.472 4.274 0.198 RESID 31 (T): CA 62.731 62.731 64.501 -1.770 RESID 31 (T): CB 69.362 69.362 69.228 0.134 RESID 31 (T): H 7.164 7.164 7.493 -0.329 RESID 32 (A): N 122.926 122.926 123.146 -0.220 RESID 32 (A): HA 4.427 4.427 4.289 0.138 RESID 32 (A): CA 53.085 53.085 53.659 -0.574 RESID 32 (A): CB 20.626 20.626 19.775 0.851 RESID 32 (A): H 7.997 7.997 7.670 0.327 RESID 33 (V): N 116.339 116.339 118.077 -1.738 RESID 33 (V): HA 4.461 4.461 4.149 0.312 RESID 33 (V): CA 61.601 61.601 63.132 -1.531 RESID 33 (V): CB 32.629 32.629 31.854 0.775 RESID 33 (V): H 7.550 7.550 8.183 -0.633 RESID 34 (G): N 113.114 113.114 113.842 -0.728 RESID 34 (G): CA 45.269 45.269 45.812 -0.543 RESID 34 (G): H 7.886 7.886 8.556 -0.670 RESID 35 (R): N 120.709 120.709 120.456 0.253 RESID 35 (R): HA 4.383 4.383 4.326 0.057 RESID 35 (R): CA 57.900 57.900 56.925 0.975 RESID 35 (R): CB 29.872 29.872 29.846 0.026 RESID 35 (R): H 8.773 8.773 8.567 0.206 RESID 36 (N): N 114.578 114.578 116.808 -2.230 RESID 36 (N): HA 4.824 4.824 4.738 0.086 RESID 36 (N): CA 53.094 53.094 52.320 0.774 RESID 36 (N): CB 38.617 38.617 38.268 0.349 RESID 36 (N): H 8.628 8.628 8.010 0.618 RESID 37 (G): N 108.462 108.462 109.008 -0.546 RESID 37 (G): CA 44.717 44.717 45.985 -1.268 RESID 37 (G): H 7.880 7.880 8.142 -0.262 RESID 38 (V): N 121.761 121.761 119.547 2.214 RESID 38 (V): HA 4.377 4.377 4.249 0.128 RESID 38 (V): CA 61.066 61.066 61.643 -0.577 RESID 38 (V): CB 33.771 33.771 33.663 0.108 RESID 38 (V): H 8.565 8.565 7.678 0.887 RESID 39 (D): N 127.585 127.585 127.848 -0.263 RESID 39 (D): HA 4.651 4.651 4.882 -0.231 RESID 39 (D): CA 53.845 53.845 52.792 1.053 RESID 39 (D): CB 41.429 41.429 40.547 0.882 RESID 39 (D): H 9.007 9.007 8.569 0.438 RESID 40 (V): N 129.021 129.021 126.662 2.359 RESID 40 (V): HA 3.495 3.495 3.691 -0.196 RESID 40 (V): CA 67.399 67.399 64.984 2.415 RESID 40 (V): CB 32.351 32.351 31.454 0.897 RESID 40 (V): H 8.632 8.632 8.633 -0.001 RESID 41 (N): N 122.301 122.301 118.681 3.620 RESID 41 (N): HA 4.450 4.450 4.359 0.091 RESID 41 (N): CA 57.011 57.011 56.814 0.197 RESID 41 (N): CB 37.837 37.837 38.421 -0.584 RESID 41 (N): H 8.673 8.673 7.941 0.732 RESID 42 (A): N 124.313 124.313 122.274 2.039 RESID 42 (A): HA 4.198 4.198 4.233 -0.035 RESID 42 (A): CA 54.871 54.871 54.505 0.366 RESID 42 (A): CB 18.677 18.677 18.450 0.227 RESID 42 (A): H 8.420 8.420 7.483 0.937 RESID 43 (F): N 119.198 119.198 119.513 -0.315 RESID 43 (F): HA 4.483 4.483 4.137 0.346 RESID 43 (F): CA 58.167 58.167 61.610 -3.443 RESID 43 (F): CB 39.174 39.174 39.141 0.033 RESID 43 (F): H 8.611 8.611 8.757 -0.146 RESID 44 (T): N 116.700 116.700 114.346 2.354 RESID 44 (T): HA 4.349 4.349 4.078 0.271 RESID 44 (T): CA 68.443 68.443 65.971 2.472 RESID 44 (T): CB 68.248 68.248 68.539 -0.291 RESID 44 (T): H 8.881 8.881 8.903 -0.022 RESID 45 (S): N 116.018 116.018 116.266 -0.248 RESID 45 (S): HA 4.117 4.117 4.212 -0.095 RESID 45 (S): CA 62.507 62.507 62.261 0.246 RESID 45 (S): CB 62.706 62.706 63.002 -0.296 RESID 45 (S): H 8.020 8.020 7.755 0.265 RESID 46 (G): N 108.460 108.460 109.163 -0.703 RESID 46 (G): CA 47.106 47.106 46.635 0.471 RESID 46 (G): H 7.871 7.871 7.463 0.408 RESID 47 (L): N 123.148 123.148 122.744 0.404 RESID 47 (L): HA 3.830 3.830 3.921 -0.091 RESID 47 (L): CA 58.340 58.340 57.332 1.008 RESID 47 (L): CB 42.432 42.432 41.417 1.015 RESID 47 (L): H 8.221 8.221 7.447 0.774 RESID 48 (R): N 118.694 118.694 118.990 -0.296 RESID 48 (R): HA 3.847 3.847 3.980 -0.133 RESID 48 (R): CA 60.238 60.238 59.828 0.410 RESID 48 (R): CB 30.345 30.345 29.823 0.522 RESID 48 (R): H 8.646 8.646 8.187 0.459 RESID 49 (A): N 122.114 122.114 120.470 1.644 RESID 49 (A): HA 4.159 4.159 4.283 -0.124 RESID 49 (A): CA 55.208 55.208 54.940 0.268 RESID 49 (A): CB 18.092 18.092 18.180 -0.088 RESID 49 (A): H 8.078 8.078 7.575 0.503 RESID 50 (T): N 115.708 115.708 116.388 -0.680 RESID 50 (T): HA 3.696 3.696 4.064 -0.368 RESID 50 (T): CA 67.692 67.692 66.172 1.520 RESID 50 (T): CB 68.599 68.599 68.476 0.123 RESID 50 (T): H 7.577 7.577 7.988 -0.411 RESID 51 (L): N 121.108 121.108 123.024 -1.916 RESID 51 (L): HA 3.791 3.791 4.176 -0.385 RESID 51 (L): CA 58.253 58.253 57.505 0.748 RESID 51 (L): CB 41.986 41.986 40.811 1.175 RESID 51 (L): H 8.014 8.014 8.730 -0.716 RESID 52 (S): N 115.122 115.122 114.490 0.632 RESID 52 (S): HA 4.154 4.154 4.117 0.037 RESID 52 (S): CA 61.765 61.765 61.495 0.270 RESID 52 (S): CB 62.901 62.901 62.883 0.018 RESID 52 (S): H 8.442 8.442 7.940 0.502 RESID 53 (N): N 119.438 119.438 119.551 -0.113 RESID 53 (N): HA 4.640 4.640 4.519 0.121 RESID 53 (N): CA 55.993 55.993 55.946 0.047 RESID 53 (N): CB 39.508 39.508 38.667 0.841 RESID 53 (N): H 7.705 7.705 7.925 -0.220 RESID 54 (L): N 120.042 120.042 120.136 -0.094 RESID 54 (L): HA 4.193 4.193 4.293 -0.100 RESID 54 (L): CA 57.115 57.115 56.991 0.124 RESID 54 (L): CB 42.989 42.989 42.113 0.876 RESID 54 (L): H 7.811 7.811 8.259 -0.448 RESID 55 (G): N 109.450 109.450 106.187 3.263 RESID 55 (G): CA 47.676 47.676 46.390 1.286 RESID 55 (G): H 8.074 8.074 8.080 -0.006 RESID 56 (D): N 121.016 121.016 118.034 2.982 RESID 56 (D): HA 4.757 4.757 4.826 -0.069 RESID 56 (D): CA 54.811 54.811 53.535 1.276 RESID 56 (D): CB 40.538 40.538 41.120 -0.582 RESID 56 (D): H 8.144 8.144 7.348 0.796 RESID 57 (S): N 113.978 113.978 114.927 -0.949 RESID 57 (S): HA 4.305 4.305 4.381 -0.076 RESID 57 (S): CA 60.031 60.031 59.958 0.073 RESID 57 (S): CB 65.212 65.212 64.250 0.962 RESID 57 (S): H 7.742 7.742 7.852 -0.110 RESID 58 (G): N 110.315 110.315 107.674 2.641 RESID 58 (G): CA 45.690 45.690 44.940 0.750 RESID 58 (G): H 8.306 8.306 7.876 0.430 RESID 59 (M): N 120.024 120.024 116.955 3.069 RESID 59 (M): HA 4.416 4.416 4.804 -0.388 RESID 59 (M): CA 56.597 56.597 54.783 1.814 RESID 59 (M): CB 34.328 34.328 34.068 0.260 RESID 59 (M): H 7.686 7.686 7.327 0.359 RESID 60 (S): N 122.795 122.795 114.384 8.411 RESID 60 (S): HA 4.601 4.601 4.785 -0.184 RESID 60 (S): CA 57.598 57.598 54.781 2.817 RESID 60 (S): CB 62.511 62.511 64.966 -2.455 RESID 60 (S): H 9.088 9.088 8.256 0.832 RESID 61 (P): HA 4.215 4.215 4.520 -0.305 RESID 61 (P): CA 66.622 66.622 64.284 2.338 RESID 61 (P): CB 31.961 31.961 31.946 0.015 RESID 62 (N): N 113.170 113.170 116.392 -3.222 RESID 62 (N): HA 4.377 4.377 4.678 -0.301 RESID 62 (N): CA 56.416 56.416 54.994 1.422 RESID 62 (N): CB 38.004 38.004 40.002 -1.998 RESID 62 (N): H 8.389 8.389 8.409 -0.020 RESID 63 (E): N 120.222 120.222 120.455 -0.233 RESID 63 (E): HA 3.752 3.752 4.106 -0.354 RESID 63 (E): CA 59.668 59.668 58.215 1.452 RESID 63 (E): CB 37.837 37.837 29.033 8.804 RESID 63 (E): H 7.428 7.428 7.507 -0.079 RESID 64 (A): N 120.568 120.568 122.152 -1.584 RESID 64 (A): HA 4.076 4.076 4.051 0.025 RESID 64 (A): CA 54.820 54.820 55.429 -0.610 RESID 64 (A): CB 18.342 18.342 18.533 -0.191 RESID 64 (A): H 8.640 8.640 7.829 0.811 RESID 65 (K): N 115.104 115.104 116.887 -1.783 RESID 65 (K): HA 3.623 3.623 4.003 -0.380 RESID 65 (K): CA 60.876 60.876 59.275 1.601 RESID 65 (K): CB 32.852 32.852 32.175 0.677 RESID 65 (K): H 7.472 7.472 8.255 -0.783 RESID 66 (V): N 116.911 116.911 119.382 -2.471 RESID 66 (V): HA 3.551 3.551 3.976 -0.425 RESID 66 (V): CA 67.304 67.304 64.701 2.603 RESID 66 (V): CB 31.543 31.543 31.931 -0.389 RESID 66 (V): H 7.045 7.045 7.300 -0.255 RESID 67 (E): N 120.755 120.755 120.047 0.708 RESID 67 (E): HA 4.042 4.042 4.173 -0.131 RESID 67 (E): CA 58.409 58.409 59.157 -0.748 RESID 67 (E): CB 32.935 32.935 29.454 3.481 RESID 67 (E): H 8.439 8.439 8.529 -0.090 RESID 68 (V): N 119.280 119.280 116.323 2.957 RESID 68 (V): HA 3.355 3.355 3.871 -0.516 RESID 68 (V): CA 67.433 67.433 66.044 1.389 RESID 68 (V): CB 30.652 30.652 30.972 -0.320 RESID 68 (V): H 8.473 8.473 8.146 0.327 RESID 69 (L): N 117.578 117.578 119.543 -1.965 RESID 69 (L): HA 3.958 3.958 4.014 -0.056 RESID 69 (L): CA 58.357 58.357 57.447 0.910 RESID 69 (L): CB 42.098 42.098 41.317 0.781 RESID 69 (L): H 7.292 7.292 7.640 -0.348 RESID 70 (L): N 118.482 118.482 118.792 -0.310 RESID 70 (L): HA 3.981 3.981 3.981 -0.000 RESID 70 (L): CA 58.374 58.374 58.160 0.214 RESID 70 (L): CB 42.181 42.181 41.818 0.363 RESID 70 (L): H 8.237 8.237 7.582 0.655 RESID 71 (E): N 123.582 123.582 120.349 3.233 RESID 71 (E): HA 3.724 3.724 3.972 -0.248 RESID 71 (E): CA 61.083 61.083 59.239 1.844 RESID 71 (E): CB 37.308 37.308 29.404 7.904 RESID 71 (E): H 8.915 8.915 7.908 1.007 RESID 72 (A): N 123.321 123.321 122.129 1.192 RESID 72 (A): HA 4.064 4.064 4.003 0.061 RESID 72 (A): CA 55.700 55.700 55.016 0.684 RESID 72 (A): CB 17.841 17.841 18.257 -0.416 RESID 72 (A): H 8.994 8.994 8.053 0.941 RESID 73 (L): N 118.574 118.574 118.876 -0.302 RESID 73 (L): HA 3.958 3.958 4.050 -0.092 RESID 73 (L): CA 58.236 58.236 57.444 0.792 RESID 73 (L): CB 42.348 42.348 41.982 0.366 RESID 73 (L): H 8.544 8.544 7.418 1.126 RESID 74 (T): N 115.785 115.785 115.955 -0.170 RESID 74 (T): HA 3.578 3.578 3.854 -0.276 RESID 74 (T): CA 68.727 68.727 67.285 1.442 RESID 74 (T): CB 67.691 67.691 68.475 -0.784 RESID 74 (T): H 8.137 8.137 7.810 0.327 RESID 75 (A): N 123.543 123.543 123.264 0.279 RESID 75 (A): HA 3.696 3.696 4.320 -0.624 RESID 75 (A): CA 55.562 55.562 54.897 0.665 RESID 75 (A): CB 19.373 19.373 18.428 0.945 RESID 75 (A): H 8.585 8.585 7.629 0.956 RESID 76 (A): N 118.729 118.729 120.885 -2.156 RESID 76 (A): HA 3.774 3.774 4.050 -0.276 RESID 76 (A): CA 55.441 55.441 54.427 1.014 RESID 76 (A): CB 18.148 18.148 18.617 -0.469 RESID 76 (A): H 8.199 8.199 7.246 0.953 RESID 77 (L): N 117.321 117.321 119.421 -2.100 RESID 77 (L): HA 3.875 3.875 3.825 0.050 RESID 77 (L): CA 58.202 58.202 57.916 0.286 RESID 77 (L): CB 40.622 40.622 41.724 -1.102 RESID 77 (L): H 8.265 8.265 8.767 -0.502 RESID 78 (Q): N 121.687 121.687 117.839 3.848 RESID 78 (Q): HA 3.813 3.813 4.019 -0.206 RESID 78 (Q): CA 58.633 58.633 58.399 0.234 RESID 78 (Q): CB 32.439 32.439 28.306 4.133 RESID 78 (Q): H 8.776 8.776 7.992 0.784 RESID 79 (L): N 120.042 120.042 120.661 -0.619 RESID 79 (L): HA 4.008 4.008 4.146 -0.138 RESID 79 (L): CA 57.736 57.736 57.483 0.253 RESID 79 (L): CB 42.543 42.543 42.230 0.313 RESID 79 (L): H 7.990 7.990 7.332 0.658 RESID 80 (L): N 122.157 122.157 120.290 1.867 RESID 80 (L): HA 3.824 3.824 4.022 -0.198 RESID 80 (L): CA 58.089 58.089 57.073 1.016 RESID 80 (L): CB 42.404 42.404 39.944 2.460 RESID 80 (L): H 8.454 8.454 8.618 -0.164 RESID 81 (S): N 114.179 114.179 114.860 -0.681 RESID 81 (S): HA 3.897 3.897 4.251 -0.354 RESID 81 (S): CA 61.756 61.756 61.038 0.718 RESID 81 (S): CB 63.486 63.486 62.984 0.502 RESID 81 (S): H 8.006 8.006 7.945 0.061 RESID 82 (S): N 113.392 113.392 113.918 -0.526 RESID 82 (S): HA 4.718 4.718 4.677 0.041 RESID 82 (S): CA 57.718 57.718 57.868 -0.150 RESID 82 (S): CB 64.377 64.377 64.274 0.103 RESID 82 (S): H 7.160 7.160 8.061 -0.901 RESID 83 (S): N 117.607 117.607 118.449 -0.842 RESID 83 (S): HA 4.885 4.885 4.548 0.337 RESID 83 (S): CA 59.263 59.263 58.421 0.842 RESID 83 (S): CB 65.352 65.352 64.866 0.486 RESID 83 (S): H 7.369 7.369 7.847 -0.478 RESID 84 (T): N 117.656 117.656 116.159 1.497 RESID 84 (T): HA 4.545 4.545 4.557 -0.012 RESID 84 (T): CA 62.006 62.006 62.469 -0.463 RESID 84 (T): CB 69.724 69.724 69.549 0.175 RESID 84 (T): H 8.488 8.488 8.298 0.190 RESID 85 (L): N 130.429 130.429 119.658 10.771 RESID 85 (L): HA 4.288 4.288 4.105 0.183 RESID 85 (L): CA 56.295 56.295 55.248 1.048 RESID 85 (L): CB 42.390 42.390 40.453 1.937 RESID 85 (L): H 8.878 8.878 7.711 1.167 RESID 86 (G): N 112.150 112.150 107.103 5.047 RESID 86 (G): CA 43.802 43.802 45.628 -1.826 RESID 86 (G): H 7.901 7.901 8.909 -1.008 RESID 87 (A): N 122.559 122.559 122.375 0.184 RESID 87 (A): HA 4.284 4.284 4.478 -0.194 RESID 87 (A): CA 51.955 51.955 52.104 -0.149 RESID 87 (A): CB 19.345 19.345 19.713 -0.368 RESID 87 (A): H 8.113 8.113 7.598 0.515 RESID 88 (V): N 122.375 122.375 117.888 4.487 RESID 88 (V): HA 3.807 3.807 4.293 -0.486 RESID 88 (V): CA 62.964 62.964 62.679 0.285 RESID 88 (V): CB 32.629 32.629 32.796 -0.167 RESID 88 (V): H 8.447 8.447 8.322 0.125 RESID 89 (D): N 127.408 127.408 119.417 7.991 RESID 89 (D): HA 4.858 4.858 4.484 0.374 RESID 89 (D): CA 52.602 52.602 54.757 -2.155 RESID 89 (D): CB 40.817 40.817 39.789 1.028 RESID 89 (D): H 8.570 8.570 8.446 0.124 RESID 90 (T): N 116.481 116.481 109.928 6.553 RESID 90 (T): HA 3.953 3.953 4.102 -0.149 RESID 90 (T): CA 63.879 63.879 64.175 -0.296 RESID 90 (T): CB 68.833 68.833 69.068 -0.235 RESID 90 (T): H 8.539 8.539 8.305 0.234 RESID 91 (T): N 114.681 114.681 115.927 -1.246 RESID 91 (T): HA 4.182 4.182 4.298 -0.116 RESID 91 (T): CA 64.750 64.750 64.144 0.606 RESID 91 (T): CB 69.055 69.055 68.745 0.310 RESID 91 (T): H 8.335 8.335 7.895 0.440 RESID 92 (S): N 114.236 114.236 116.427 -2.191 RESID 92 (S): HA 4.668 4.668 4.640 0.028 RESID 92 (S): CA 58.460 58.460 58.438 0.022 RESID 92 (S): CB 64.433 64.433 63.720 0.713 RESID 92 (S): H 7.642 7.642 7.628 0.014 RESID 93 (I): N 122.128 122.128 123.361 -1.233 RESID 93 (I): HA 3.813 3.813 3.664 0.149 RESID 93 (I): CA 65.130 65.130 65.465 -0.335 RESID 93 (I): CB 38.199 38.199 37.273 0.926 RESID 93 (I): H 7.276 7.276 7.156 0.120 RESID 94 (G): N 108.426 108.426 107.320 1.106 RESID 94 (G): CA 46.999 46.999 47.239 -0.240 RESID 94 (G): H 8.756 8.756 8.668 0.088 RESID 95 (L): N 123.674 123.674 122.448 1.226 RESID 95 (L): HA 4.282 4.282 4.124 0.158 RESID 95 (L): CA 58.029 58.029 57.587 0.442 RESID 95 (L): CB 41.262 41.262 41.753 -0.491 RESID 95 (L): H 7.568 7.568 7.318 0.250 RESID 96 (T): N 119.717 119.717 116.483 3.234 RESID 96 (T): HA 3.837 3.837 3.809 0.028 RESID 96 (T): CA 66.683 66.683 67.456 -0.773 RESID 96 (T): CB 67.969 67.969 68.541 -0.572 RESID 96 (T): H 8.430 8.430 8.614 -0.184 RESID 97 (S): N 117.285 117.285 116.430 0.855 RESID 97 (S): HA 4.094 4.094 4.011 0.083 RESID 97 (S): CA 62.507 62.507 61.532 0.975 RESID 97 (S): CB 62.845 62.845 62.941 -0.096 RESID 97 (S): H 9.000 9.000 8.659 0.341 RESID 98 (N): N 121.846 121.846 120.122 1.724 RESID 98 (N): HA 4.388 4.388 4.532 -0.144 RESID 98 (N): CA 56.882 56.882 55.295 1.587 RESID 98 (N): CB 38.834 38.834 38.610 0.224 RESID 98 (N): H 7.939 7.939 7.627 0.312 RESID 99 (S): N 117.585 117.585 116.925 0.660 RESID 99 (S): HA 4.204 4.204 4.189 0.015 RESID 99 (S): CA 62.886 62.886 61.836 1.050 RESID 99 (S): CB 62.984 62.984 63.115 -0.131 RESID 99 (S): H 8.370 8.370 8.114 0.256 RESID 100 (V): N 121.524 121.524 119.295 2.229 RESID 100 (V): HA 3.551 3.551 3.261 0.290 RESID 100 (V): CA 67.951 67.951 65.558 2.393 RESID 100 (V): CB 31.654 31.654 30.140 1.514 RESID 100 (V): H 8.565 8.565 8.068 0.497 RESID 101 (S): N 113.005 113.005 116.993 -3.988 RESID 101 (S): HA 3.875 3.875 4.103 -0.228 RESID 101 (S): CA 62.326 62.326 61.477 0.848 RESID 101 (S): CB 63.263 63.263 62.826 0.437 RESID 101 (S): H 8.272 8.272 7.803 0.469 RESID 102 (K): N 119.357 119.357 122.281 -2.924 RESID 102 (K): HA 4.020 4.020 4.116 -0.096 RESID 102 (K): CA 59.599 59.599 58.862 0.737 RESID 102 (K): CB 33.143 33.143 32.396 0.747 RESID 102 (K): H 7.953 7.953 7.797 0.156 RESID 103 (A): N 120.882 120.882 122.792 -1.910 RESID 103 (A): HA 4.243 4.243 4.152 0.091 RESID 103 (A): CA 54.587 54.587 55.066 -0.479 RESID 103 (A): CB 20.626 20.626 18.644 1.982 RESID 103 (A): H 8.049 8.049 8.291 -0.242 RESID 104 (V): N 116.191 116.191 118.794 -2.603 RESID 104 (V): HA 3.249 3.249 3.656 -0.407 RESID 104 (V): CA 67.114 67.114 66.920 0.194 RESID 104 (V): CB 31.014 31.014 31.914 -0.900 RESID 104 (V): H 8.572 8.572 8.443 0.129 RESID 105 (A): N 121.884 121.884 120.482 1.402 RESID 105 (A): HA 3.891 3.891 4.326 -0.435 RESID 105 (A): CA 55.303 55.303 54.301 1.002 RESID 105 (A): CB 18.482 18.482 18.437 0.045 RESID 105 (A): H 8.347 8.347 7.838 0.509 RESID 106 (Q): N 113.657 113.657 118.759 -5.102 RESID 106 (Q): HA 4.031 4.031 4.180 -0.149 RESID 106 (Q): CA 58.348 58.348 58.244 0.104 RESID 106 (Q): CB 35.247 35.247 29.105 6.142 RESID 106 (Q): H 7.838 7.838 7.939 -0.101 RESID 107 (A): N 117.818 117.818 120.644 -2.826 RESID 107 (A): HA 4.254 4.254 4.395 -0.141 RESID 107 (A): CA 54.155 54.155 54.068 0.087 RESID 107 (A): CB 22.158 22.158 19.196 2.962 RESID 107 (A): H 8.145 8.145 8.033 0.112 RESID 108 (L): N 113.428 113.428 117.829 -4.401 RESID 108 (L): HA 4.422 4.422 4.315 0.107 RESID 108 (L): CA 54.405 54.405 55.319 -0.914 RESID 108 (L): CB 42.655 42.655 42.997 -0.342 RESID 108 (L): H 8.341 8.341 7.915 0.426 N HA C CA CB H RESID 3 (F): 1.193 -0.363 ----- 2.388 -0.227 -0.225 RESID 4 (G): -1.236 ----- ----- 1.022 ----- 0.676 RESID 5 (L): 1.519 -0.168 ----- 0.198 0.121 0.006 RESID 6 (V): 3.061 -0.041 ----- -0.189 0.496 0.163 RESID 7 (L): 2.561 0.017 ----- 0.168 0.421 0.576 RESID 8 (N): -1.088 0.075 ----- -0.033 0.049 0.019 RESID 9 (S): -0.643 0.157 ----- -0.879 0.631 -0.536 RESID 10 (P): ----- -0.033 ----- 0.222 -0.018 ----- RESID 11 (N): 2.089 0.246 ----- 0.823 2.281 0.407 RESID 12 (G): 13.572 ----- ----- -2.121 ----- -0.384 RESID 13 (L): 5.105 -0.859 ----- 2.977 0.829 1.105 RESID 14 (R): -5.642 0.091 ----- -0.815 -0.447 0.346 RESID 15 (S): 4.063 -0.008 ----- -0.061 0.902 0.537 RESID 16 (P): ----- 0.080 ----- 0.320 -0.191 ----- RESID 17 (Q): -0.183 0.089 ----- 0.462 0.709 -0.182 RESID 18 (A): 0.491 -0.150 ----- 0.318 0.929 0.073 RESID 19 (K): -2.245 -0.238 ----- 1.358 -0.315 0.023 RESID 20 (A): -1.984 0.174 ----- -0.090 -0.155 -0.310 RESID 21 (R): -0.465 0.053 ----- 1.367 1.780 0.012 RESID 22 (I): 2.618 -0.150 ----- 0.893 0.476 1.178 RESID 23 (N): 0.639 -0.055 ----- 0.435 0.563 0.453 RESID 24 (N): -0.821 0.024 ----- 0.706 -0.206 0.337 RESID 25 (L): 1.427 0.113 ----- -0.375 1.117 0.628 RESID 26 (A): 3.153 -0.186 ----- 0.894 -1.181 0.657 RESID 27 (S): 0.603 -0.261 ----- 1.971 -1.107 0.597 RESID 28 (A): -0.844 0.166 ----- 0.076 -0.679 0.188 RESID 29 (L): 0.289 -0.132 ----- -0.129 1.108 0.252 RESID 30 (S): 0.322 -0.045 ----- 1.058 0.094 0.015 RESID 31 (T): -6.057 0.198 ----- -1.770 0.134 -0.329 RESID 32 (A): -0.220 0.138 ----- -0.574 0.851 0.327 RESID 33 (V): -1.738 0.312 ----- -1.531 0.775 -0.633 RESID 34 (G): -0.728 ----- ----- -0.543 ----- -0.670 RESID 35 (R): 0.253 0.057 ----- 0.975 0.026 0.206 RESID 36 (N): -2.230 0.086 ----- 0.774 0.349 0.618 RESID 37 (G): -0.546 ----- ----- -1.268 ----- -0.262 RESID 38 (V): 2.214 0.128 ----- -0.577 0.108 0.887 RESID 39 (D): -0.263 -0.231 ----- 1.053 0.882 0.438 RESID 40 (V): 2.359 -0.196 ----- 2.415 0.897 -0.001 RESID 41 (N): 3.620 0.091 ----- 0.197 -0.584 0.732 RESID 42 (A): 2.039 -0.035 ----- 0.366 0.227 0.937 RESID 43 (F): -0.315 0.346 ----- -3.443 0.033 -0.146 RESID 44 (T): 2.354 0.271 ----- 2.472 -0.291 -0.022 RESID 45 (S): -0.248 -0.095 ----- 0.246 -0.296 0.265 RESID 46 (G): -0.703 ----- ----- 0.471 ----- 0.408 RESID 47 (L): 0.404 -0.091 ----- 1.008 1.015 0.774 RESID 48 (R): -0.296 -0.133 ----- 0.410 0.522 0.459 RESID 49 (A): 1.644 -0.124 ----- 0.268 -0.088 0.503 RESID 50 (T): -0.680 -0.368 ----- 1.520 0.123 -0.411 RESID 51 (L): -1.916 -0.385 ----- 0.748 1.175 -0.716 RESID 52 (S): 0.632 0.037 ----- 0.270 0.018 0.502 RESID 53 (N): -0.113 0.121 ----- 0.047 0.841 -0.220 RESID 54 (L): -0.094 -0.100 ----- 0.124 0.876 -0.448 RESID 55 (G): 3.263 ----- ----- 1.286 ----- -0.006 RESID 56 (D): 2.982 -0.069 ----- 1.276 -0.582 0.796 RESID 57 (S): -0.949 -0.076 ----- 0.073 0.962 -0.110 RESID 58 (G): 2.641 ----- ----- 0.750 ----- 0.430 RESID 59 (M): 3.069 -0.388 ----- 1.814 0.260 0.359 RESID 60 (S): 8.411 -0.184 ----- 2.817 -2.455 0.832 RESID 61 (P): ----- -0.305 ----- 2.338 0.015 ----- RESID 62 (N): -3.222 -0.301 ----- 1.422 -1.998 -0.020 RESID 63 (E): -0.233 -0.354 ----- 1.452 8.804 -0.079 RESID 64 (A): -1.584 0.025 ----- -0.610 -0.191 0.811 RESID 65 (K): -1.783 -0.380 ----- 1.601 0.677 -0.783 RESID 66 (V): -2.471 -0.425 ----- 2.603 -0.389 -0.255 RESID 67 (E): 0.708 -0.131 ----- -0.748 3.481 -0.090 RESID 68 (V): 2.957 -0.516 ----- 1.389 -0.320 0.327 RESID 69 (L): -1.965 -0.056 ----- 0.910 0.781 -0.348 RESID 70 (L): -0.310 -0.000 ----- 0.214 0.363 0.655 RESID 71 (E): 3.233 -0.248 ----- 1.844 7.904 1.007 RESID 72 (A): 1.192 0.061 ----- 0.684 -0.416 0.941 RESID 73 (L): -0.302 -0.092 ----- 0.792 0.366 1.126 RESID 74 (T): -0.170 -0.276 ----- 1.442 -0.784 0.327 RESID 75 (A): 0.279 -0.624 ----- 0.665 0.945 0.956 RESID 76 (A): -2.156 -0.276 ----- 1.014 -0.469 0.953 RESID 77 (L): -2.100 0.050 ----- 0.286 -1.102 -0.502 RESID 78 (Q): 3.848 -0.206 ----- 0.234 4.133 0.784 RESID 79 (L): -0.619 -0.138 ----- 0.253 0.313 0.658 RESID 80 (L): 1.867 -0.198 ----- 1.016 2.460 -0.164 RESID 81 (S): -0.681 -0.354 ----- 0.718 0.502 0.061 RESID 82 (S): -0.526 0.041 ----- -0.150 0.103 -0.901 RESID 83 (S): -0.842 0.337 ----- 0.842 0.486 -0.478 RESID 84 (T): 1.497 -0.012 ----- -0.463 0.175 0.190 RESID 85 (L): 10.771 0.183 ----- 1.048 1.937 1.167 RESID 86 (G): 5.047 ----- ----- -1.826 ----- -1.008 RESID 87 (A): 0.184 -0.194 ----- -0.149 -0.368 0.515 RESID 88 (V): 4.487 -0.486 ----- 0.285 -0.167 0.125 RESID 89 (D): 7.991 0.374 ----- -2.155 1.028 0.124 RESID 90 (T): 6.553 -0.149 ----- -0.296 -0.235 0.234 RESID 91 (T): -1.246 -0.116 ----- 0.606 0.310 0.440 RESID 92 (S): -2.191 0.028 ----- 0.022 0.713 0.014 RESID 93 (I): -1.233 0.149 ----- -0.335 0.926 0.120 RESID 94 (G): 1.106 ----- ----- -0.240 ----- 0.088 RESID 95 (L): 1.226 0.158 ----- 0.442 -0.491 0.250 RESID 96 (T): 3.234 0.028 ----- -0.773 -0.572 -0.184 RESID 97 (S): 0.855 0.083 ----- 0.975 -0.096 0.341 RESID 98 (N): 1.724 -0.144 ----- 1.587 0.224 0.312 RESID 99 (S): 0.660 0.015 ----- 1.050 -0.131 0.256 RESID 100 (V): 2.229 0.290 ----- 2.393 1.514 0.497 RESID 101 (S): -3.988 -0.228 ----- 0.848 0.437 0.469 RESID 102 (K): -2.924 -0.096 ----- 0.737 0.747 0.156 RESID 103 (A): -1.910 0.091 ----- -0.479 1.982 -0.242 RESID 104 (V): -2.603 -0.407 ----- 0.194 -0.900 0.129 RESID 105 (A): 1.402 -0.435 ----- 1.002 0.045 0.509 RESID 106 (Q): -5.102 -0.149 ----- 0.104 6.142 -0.101 RESID 107 (A): -2.826 -0.141 ----- 0.087 2.962 0.112 RESID 108 (L): -4.401 0.107 ----- -0.914 -0.342 0.426 DATA CS_STAT_INFO N RMS: 3.085 ppm Count: 104 Average Difference: -0.628 +/- 3.035 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 115 Average Difference: 0.055 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 107 Average Difference: -0.457 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.690 ppm Count: 98 Average Difference: -0.564 +/- 1.601 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 104 Average Difference: -0.222 +/- 0.484 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 116.010 1.102 RESID 2 (S): HA 4.500 4.500 4.033 0.467 RESID 2 (S): CA 58.547 58.547 57.792 0.755 RESID 2 (S): CB 63.820 63.820 64.239 -0.419 RESID 2 (S): H 8.748 8.748 7.987 0.761 RESID 3 (F): N 123.783 123.783 122.535 1.248 RESID 3 (F): HA 4.221 4.221 4.477 -0.256 RESID 3 (F): CA 61.091 61.091 58.924 2.167 RESID 3 (F): CB 38.867 38.867 38.540 0.327 RESID 3 (F): H 8.398 8.398 8.502 -0.104 RESID 4 (G): N 106.435 106.435 108.159 -1.724 RESID 4 (G): CA 47.219 47.219 46.872 0.347 RESID 4 (G): H 8.699 8.699 8.373 0.326 RESID 5 (L): N 121.041 121.041 119.551 1.490 RESID 5 (L): HA 4.131 4.131 4.280 -0.149 RESID 5 (L): CA 57.606 57.606 57.372 0.234 RESID 5 (L): CB 41.791 41.791 41.615 0.176 RESID 5 (L): H 7.590 7.590 7.335 0.255 RESID 6 (V): N 118.980 118.980 115.421 3.559 RESID 6 (V): HA 3.701 3.701 3.819 -0.118 RESID 6 (V): CA 65.768 65.768 65.602 0.166 RESID 6 (V): CB 32.323 32.323 31.487 0.836 RESID 6 (V): H 7.630 7.630 7.628 0.002 RESID 7 (L): N 120.127 120.127 117.484 2.643 RESID 7 (L): HA 4.260 4.260 4.211 0.049 RESID 7 (L): CA 57.071 57.071 56.427 0.644 RESID 7 (L): CB 41.791 41.791 41.323 0.468 RESID 7 (L): H 8.171 8.171 7.503 0.668 RESID 8 (N): N 114.592 114.592 115.644 -1.052 RESID 8 (N): HA 4.824 4.824 4.725 0.099 RESID 8 (N): CA 52.723 52.723 53.298 -0.575 RESID 8 (N): CB 39.341 39.341 39.438 -0.097 RESID 8 (N): H 7.602 7.602 7.565 0.037 RESID 9 (S): N 116.029 116.029 116.594 -0.565 RESID 9 (S): HA 4.690 4.690 4.573 0.117 RESID 9 (S): CA 56.675 56.675 57.175 -0.500 RESID 9 (S): CB 64.210 64.210 63.565 0.645 RESID 9 (S): H 7.186 7.186 7.793 -0.607 RESID 10 (P): HA 4.439 4.439 4.457 -0.018 RESID 10 (P): CA 64.707 64.707 64.478 0.229 RESID 10 (P): CB 32.044 32.044 32.050 -0.006 RESID 11 (N): N 114.702 114.702 113.189 1.513 RESID 11 (N): HA 5.059 5.059 4.816 0.243 RESID 11 (N): CA 52.766 52.766 51.831 0.935 RESID 11 (N): CB 40.287 40.287 37.969 2.317 RESID 11 (N): H 8.150 8.150 7.808 0.342 RESID 12 (G): N 122.938 122.938 109.747 13.191 RESID 12 (G): CA 44.121 44.121 46.290 -2.169 RESID 12 (G): H 7.324 7.324 7.746 -0.422 RESID 13 (L): N 124.662 124.662 119.625 5.037 RESID 13 (L): HA 3.729 3.729 4.562 -0.833 RESID 13 (L): CA 58.020 58.020 55.121 2.899 RESID 13 (L): CB 43.685 43.685 42.695 0.990 RESID 13 (L): H 9.253 9.253 8.284 0.969 RESID 14 (R): N 113.071 113.071 119.138 -6.067 RESID 14 (R): HA 4.288 4.288 4.178 0.110 RESID 14 (R): CA 56.390 56.390 57.161 -0.771 RESID 14 (R): CB 30.039 30.039 30.326 -0.287 RESID 14 (R): H 8.168 8.168 8.190 -0.022 RESID 15 (S): N 118.055 118.055 113.619 4.436 RESID 15 (S): HA 4.690 4.690 4.659 0.031 RESID 15 (S): CA 57.520 57.520 57.432 0.088 RESID 15 (S): CB 65.463 65.463 64.245 1.218 RESID 15 (S): H 8.264 8.264 7.724 0.540 RESID 16 (P): HA 4.377 4.377 4.324 0.053 RESID 16 (P): CA 65.354 65.354 64.989 0.365 RESID 16 (P): CB 31.766 31.766 31.944 -0.178 RESID 17 (Q): N 117.374 117.374 117.543 -0.169 RESID 17 (Q): HA 4.115 4.115 4.090 0.025 RESID 17 (Q): CA 59.271 59.271 58.718 0.554 RESID 17 (Q): CB 27.894 27.894 27.260 0.634 RESID 17 (Q): H 8.661 8.661 8.790 -0.129 RESID 18 (A): N 122.904 122.904 123.114 -0.210 RESID 18 (A): HA 3.869 3.869 4.076 -0.207 RESID 18 (A): CA 55.389 55.389 54.848 0.541 RESID 18 (A): CB 19.317 19.317 18.420 0.897 RESID 18 (A): H 7.785 7.785 7.552 0.233 RESID 19 (K): N 116.947 116.947 119.228 -2.281 RESID 19 (K): HA 3.752 3.752 4.027 -0.275 RESID 19 (K): CA 60.730 60.730 59.282 1.448 RESID 19 (K): CB 31.599 31.599 32.279 -0.680 RESID 19 (K): H 7.410 7.410 7.517 -0.107 RESID 20 (A): N 119.887 119.887 121.994 -2.107 RESID 20 (A): HA 4.171 4.171 4.013 0.158 RESID 20 (A): CA 55.009 55.009 55.091 -0.082 RESID 20 (A): CB 18.287 18.287 18.449 -0.162 RESID 20 (A): H 7.362 7.362 7.604 -0.242 RESID 21 (R): N 118.182 118.182 118.701 -0.519 RESID 21 (R): HA 4.048 4.048 4.023 0.025 RESID 21 (R): CA 60.592 60.592 59.273 1.319 RESID 21 (R): CB 32.016 32.016 30.274 1.742 RESID 21 (R): H 7.502 7.502 7.520 -0.018 RESID 22 (I): N 122.484 122.484 119.872 2.612 RESID 22 (I): HA 3.545 3.545 3.742 -0.197 RESID 22 (I): CA 66.010 66.010 65.162 0.848 RESID 22 (I): CB 38.004 38.004 37.559 0.445 RESID 22 (I): H 9.258 9.258 8.035 1.223 RESID 23 (N): N 119.721 119.721 119.103 0.618 RESID 23 (N): HA 4.277 4.277 4.344 -0.067 RESID 23 (N): CA 57.158 57.158 56.766 0.392 RESID 23 (N): CB 38.951 38.951 38.406 0.545 RESID 23 (N): H 8.395 8.395 8.001 0.394 RESID 24 (N): N 117.554 117.554 118.563 -1.009 RESID 24 (N): HA 4.495 4.495 4.486 0.009 RESID 24 (N): CA 56.459 56.459 55.880 0.579 RESID 24 (N): CB 37.954 37.954 38.159 -0.205 RESID 24 (N): H 8.002 8.002 7.699 0.303 RESID 25 (L): N 123.367 123.367 122.005 1.362 RESID 25 (L): HA 4.154 4.154 4.143 0.011 RESID 25 (L): CA 57.917 57.917 58.415 -0.498 RESID 25 (L): CB 42.933 42.933 41.951 0.982 RESID 25 (L): H 8.235 8.235 7.657 0.578 RESID 26 (A): N 123.137 123.137 120.042 3.095 RESID 26 (A): HA 3.869 3.869 4.091 -0.222 RESID 26 (A): CA 55.708 55.708 54.784 0.924 RESID 26 (A): CB 16.950 16.950 18.194 -1.244 RESID 26 (A): H 9.068 9.068 8.434 0.634 RESID 27 (S): N 113.809 113.809 113.013 0.796 RESID 27 (S): HA 4.182 4.182 4.498 -0.316 RESID 27 (S): CA 62.075 62.075 60.021 2.054 RESID 27 (S): CB 62.929 62.929 64.093 -1.164 RESID 27 (S): H 8.004 8.004 7.402 0.602 RESID 28 (A): N 124.782 124.782 125.682 -0.900 RESID 28 (A): HA 4.204 4.204 4.061 0.143 RESID 28 (A): CA 55.260 55.260 55.246 0.014 RESID 28 (A): CB 17.702 17.702 18.425 -0.723 RESID 28 (A): H 7.970 7.970 7.907 0.063 RESID 29 (L): N 117.907 117.907 117.660 0.247 RESID 29 (L): HA 3.824 3.824 3.861 -0.037 RESID 29 (L): CA 57.995 57.995 58.116 -0.121 RESID 29 (L): CB 42.526 42.526 41.394 1.132 RESID 29 (L): H 8.960 8.960 8.747 0.213 RESID 30 (S): N 112.859 112.859 111.784 1.075 RESID 30 (S): HA 4.076 4.076 4.098 -0.022 RESID 30 (S): CA 61.998 61.998 60.785 1.213 RESID 30 (S): CB 63.012 63.012 62.920 0.092 RESID 30 (S): H 7.951 7.951 7.934 0.017 RESID 31 (T): N 109.820 109.820 115.723 -5.903 RESID 31 (T): HA 4.472 4.472 4.255 0.217 RESID 31 (T): CA 62.731 62.731 64.288 -1.558 RESID 31 (T): CB 69.362 69.362 69.125 0.237 RESID 31 (T): H 7.164 7.164 7.446 -0.282 RESID 32 (A): N 122.926 122.926 122.949 -0.023 RESID 32 (A): HA 4.427 4.427 4.330 0.097 RESID 32 (A): CA 53.085 53.085 53.507 -0.422 RESID 32 (A): CB 20.626 20.626 19.743 0.883 RESID 32 (A): H 7.997 7.997 7.807 0.190 RESID 33 (V): N 116.339 116.339 118.039 -1.700 RESID 33 (V): HA 4.461 4.461 4.124 0.337 RESID 33 (V): CA 61.601 61.601 62.928 -1.327 RESID 33 (V): CB 32.629 32.629 31.874 0.755 RESID 33 (V): H 7.550 7.550 8.054 -0.504 RESID 34 (G): N 113.114 113.114 113.903 -0.789 RESID 34 (G): CA 45.269 45.269 45.858 -0.589 RESID 34 (G): H 7.886 7.886 8.560 -0.674 RESID 35 (R): N 120.709 120.709 120.318 0.391 RESID 35 (R): HA 4.383 4.383 4.317 0.066 RESID 35 (R): CA 57.900 57.900 57.065 0.835 RESID 35 (R): CB 29.872 29.872 29.682 0.190 RESID 35 (R): H 8.773 8.773 8.456 0.317 RESID 36 (N): N 114.578 114.578 116.707 -2.129 RESID 36 (N): HA 4.824 4.824 4.732 0.092 RESID 36 (N): CA 53.094 53.094 52.297 0.797 RESID 36 (N): CB 38.617 38.617 38.288 0.330 RESID 36 (N): H 8.628 8.628 7.985 0.643 RESID 37 (G): N 108.462 108.462 110.016 -1.554 RESID 37 (G): CA 44.717 44.717 45.804 -1.087 RESID 37 (G): H 7.880 7.880 7.984 -0.104 RESID 38 (V): N 121.761 121.761 120.589 1.172 RESID 38 (V): HA 4.377 4.377 4.263 0.114 RESID 38 (V): CA 61.066 61.066 61.569 -0.503 RESID 38 (V): CB 33.771 33.771 34.137 -0.366 RESID 38 (V): H 8.565 8.565 7.721 0.844 RESID 39 (D): N 127.585 127.585 128.171 -0.586 RESID 39 (D): HA 4.651 4.651 4.874 -0.223 RESID 39 (D): CA 53.845 53.845 53.142 0.703 RESID 39 (D): CB 41.429 41.429 40.975 0.454 RESID 39 (D): H 9.007 9.007 8.533 0.474 RESID 40 (V): N 129.021 129.021 125.946 3.075 RESID 40 (V): HA 3.495 3.495 3.841 -0.346 RESID 40 (V): CA 67.399 67.399 65.800 1.599 RESID 40 (V): CB 32.351 32.351 31.711 0.640 RESID 40 (V): H 8.632 8.632 8.389 0.243 RESID 41 (N): N 122.301 122.301 117.828 4.473 RESID 41 (N): HA 4.450 4.450 4.379 0.071 RESID 41 (N): CA 57.011 57.011 56.573 0.438 RESID 41 (N): CB 37.837 37.837 38.143 -0.306 RESID 41 (N): H 8.673 8.673 8.524 0.149 RESID 42 (A): N 124.313 124.313 122.626 1.687 RESID 42 (A): HA 4.198 4.198 4.235 -0.037 RESID 42 (A): CA 54.871 54.871 54.656 0.215 RESID 42 (A): CB 18.677 18.677 18.518 0.159 RESID 42 (A): H 8.420 8.420 7.655 0.765 RESID 43 (F): N 119.198 119.198 119.669 -0.471 RESID 43 (F): HA 4.483 4.483 4.218 0.265 RESID 43 (F): CA 58.167 58.167 59.042 -0.875 RESID 43 (F): CB 39.174 39.174 38.555 0.619 RESID 43 (F): H 8.611 8.611 8.807 -0.196 RESID 44 (T): N 116.700 116.700 114.274 2.426 RESID 44 (T): HA 4.349 4.349 3.741 0.608 RESID 44 (T): CA 68.443 68.443 65.695 2.748 RESID 44 (T): CB 68.248 68.248 68.340 -0.091 RESID 44 (T): H 8.881 8.881 8.727 0.154 RESID 45 (S): N 116.018 116.018 116.841 -0.823 RESID 45 (S): HA 4.117 4.117 4.181 -0.064 RESID 45 (S): CA 62.507 62.507 62.328 0.179 RESID 45 (S): CB 62.706 62.706 62.995 -0.289 RESID 45 (S): H 8.020 8.020 7.716 0.304 RESID 46 (G): N 108.460 108.460 108.852 -0.392 RESID 46 (G): CA 47.106 47.106 46.737 0.369 RESID 46 (G): H 7.871 7.871 7.669 0.202 RESID 47 (L): N 123.148 123.148 122.806 0.342 RESID 47 (L): HA 3.830 3.830 4.002 -0.172 RESID 47 (L): CA 58.340 58.340 57.213 1.127 RESID 47 (L): CB 42.432 42.432 41.366 1.066 RESID 47 (L): H 8.221 8.221 7.403 0.818 RESID 48 (R): N 118.694 118.694 119.089 -0.395 RESID 48 (R): HA 3.847 3.847 3.957 -0.110 RESID 48 (R): CA 60.238 60.238 59.819 0.419 RESID 48 (R): CB 30.345 30.345 29.777 0.568 RESID 48 (R): H 8.646 8.646 8.317 0.329 RESID 49 (A): N 122.114 122.114 120.514 1.600 RESID 49 (A): HA 4.159 4.159 4.273 -0.114 RESID 49 (A): CA 55.208 55.208 54.998 0.209 RESID 49 (A): CB 18.092 18.092 18.161 -0.069 RESID 49 (A): H 8.078 8.078 7.603 0.475 RESID 50 (T): N 115.708 115.708 116.709 -1.001 RESID 50 (T): HA 3.696 3.696 4.062 -0.366 RESID 50 (T): CA 67.692 67.692 66.280 1.412 RESID 50 (T): CB 68.599 68.599 68.487 0.111 RESID 50 (T): H 7.577 7.577 7.690 -0.113 RESID 51 (L): N 121.108 121.108 122.990 -1.882 RESID 51 (L): HA 3.791 3.791 4.129 -0.338 RESID 51 (L): CA 58.253 58.253 57.772 0.481 RESID 51 (L): CB 41.986 41.986 40.801 1.185 RESID 51 (L): H 8.014 8.014 8.767 -0.753 RESID 52 (S): N 115.122 115.122 114.190 0.932 RESID 52 (S): HA 4.154 4.154 4.103 0.051 RESID 52 (S): CA 61.765 61.765 61.493 0.272 RESID 52 (S): CB 62.901 62.901 62.877 0.024 RESID 52 (S): H 8.442 8.442 7.990 0.452 RESID 53 (N): N 119.438 119.438 119.748 -0.310 RESID 53 (N): HA 4.640 4.640 4.523 0.117 RESID 53 (N): CA 55.993 55.993 55.850 0.143 RESID 53 (N): CB 39.508 39.508 38.588 0.920 RESID 53 (N): H 7.705 7.705 7.968 -0.263 RESID 54 (L): N 120.042 120.042 120.596 -0.554 RESID 54 (L): HA 4.193 4.193 4.218 -0.025 RESID 54 (L): CA 57.115 57.115 57.316 -0.201 RESID 54 (L): CB 42.989 42.989 41.933 1.056 RESID 54 (L): H 7.811 7.811 8.584 -0.773 RESID 55 (G): N 109.450 109.450 105.827 3.623 RESID 55 (G): CA 47.676 47.676 46.387 1.289 RESID 55 (G): H 8.074 8.074 8.118 -0.044 RESID 56 (D): N 121.016 121.016 117.902 3.114 RESID 56 (D): HA 4.757 4.757 4.816 -0.059 RESID 56 (D): CA 54.811 54.811 53.604 1.207 RESID 56 (D): CB 40.538 40.538 41.570 -1.032 RESID 56 (D): H 8.144 8.144 7.441 0.703 RESID 57 (S): N 113.978 113.978 114.581 -0.603 RESID 57 (S): HA 4.305 4.305 4.511 -0.206 RESID 57 (S): CA 60.031 60.031 59.369 0.662 RESID 57 (S): CB 65.212 65.212 64.201 1.011 RESID 57 (S): H 7.742 7.742 7.756 -0.014 RESID 58 (G): N 110.315 110.315 107.719 2.596 RESID 58 (G): CA 45.690 45.690 44.931 0.759 RESID 58 (G): H 8.306 8.306 7.858 0.448 RESID 59 (M): N 120.024 120.024 116.542 3.482 RESID 59 (M): HA 4.416 4.416 4.837 -0.421 RESID 59 (M): CA 56.597 56.597 54.742 1.855 RESID 59 (M): CB 34.328 34.328 34.263 0.065 RESID 59 (M): H 7.686 7.686 7.339 0.347 RESID 60 (S): N 122.795 122.795 114.133 8.662 RESID 60 (S): HA 4.601 4.601 4.784 -0.183 RESID 60 (S): CA 57.598 57.598 54.753 2.845 RESID 60 (S): CB 62.511 62.511 65.139 -2.628 RESID 60 (S): H 9.088 9.088 8.333 0.755 RESID 61 (P): HA 4.215 4.215 4.482 -0.267 RESID 61 (P): CA 66.622 66.622 64.257 2.365 RESID 61 (P): CB 31.961 31.961 31.869 0.092 RESID 62 (N): N 113.170 113.170 116.773 -3.603 RESID 62 (N): HA 4.377 4.377 4.682 -0.305 RESID 62 (N): CA 56.416 56.416 54.768 1.648 RESID 62 (N): CB 38.004 38.004 39.973 -1.969 RESID 62 (N): H 8.389 8.389 8.468 -0.079 RESID 63 (E): N 120.222 120.222 120.535 -0.313 RESID 63 (E): HA 3.752 3.752 4.166 -0.414 RESID 63 (E): CA 59.668 59.668 58.433 1.235 RESID 63 (E): CB 37.837 37.837 29.160 8.677 RESID 63 (E): H 7.428 7.428 7.546 -0.118 RESID 64 (A): N 120.568 120.568 122.122 -1.554 RESID 64 (A): HA 4.076 4.076 4.062 0.014 RESID 64 (A): CA 54.820 54.820 55.406 -0.586 RESID 64 (A): CB 18.342 18.342 18.550 -0.208 RESID 64 (A): H 8.640 8.640 7.800 0.840 RESID 65 (K): N 115.104 115.104 116.705 -1.601 RESID 65 (K): HA 3.623 3.623 4.004 -0.381 RESID 65 (K): CA 60.876 60.876 59.175 1.701 RESID 65 (K): CB 32.852 32.852 32.173 0.679 RESID 65 (K): H 7.472 7.472 8.275 -0.803 RESID 66 (V): N 116.911 116.911 119.242 -2.331 RESID 66 (V): HA 3.551 3.551 3.988 -0.437 RESID 66 (V): CA 67.304 67.304 64.374 2.930 RESID 66 (V): CB 31.543 31.543 32.077 -0.534 RESID 66 (V): H 7.045 7.045 7.265 -0.220 RESID 67 (E): N 120.755 120.755 119.980 0.775 RESID 67 (E): HA 4.042 4.042 4.104 -0.062 RESID 67 (E): CA 58.409 58.409 59.941 -1.532 RESID 67 (E): CB 32.935 32.935 29.723 3.212 RESID 67 (E): H 8.439 8.439 8.535 -0.096 RESID 68 (V): N 119.280 119.280 116.170 3.110 RESID 68 (V): HA 3.355 3.355 3.896 -0.541 RESID 68 (V): CA 67.433 67.433 66.042 1.391 RESID 68 (V): CB 30.652 30.652 31.047 -0.395 RESID 68 (V): H 8.473 8.473 8.060 0.413 RESID 69 (L): N 117.578 117.578 119.620 -2.042 RESID 69 (L): HA 3.958 3.958 3.996 -0.038 RESID 69 (L): CA 58.357 58.357 57.464 0.893 RESID 69 (L): CB 42.098 42.098 41.254 0.844 RESID 69 (L): H 7.292 7.292 7.673 -0.381 RESID 70 (L): N 118.482 118.482 118.797 -0.315 RESID 70 (L): HA 3.981 3.981 3.961 0.020 RESID 70 (L): CA 58.374 58.374 58.207 0.167 RESID 70 (L): CB 42.181 42.181 41.788 0.393 RESID 70 (L): H 8.237 8.237 7.541 0.696 RESID 71 (E): N 123.582 123.582 120.184 3.398 RESID 71 (E): HA 3.724 3.724 3.985 -0.261 RESID 71 (E): CA 61.083 61.083 59.333 1.750 RESID 71 (E): CB 37.308 37.308 29.498 7.810 RESID 71 (E): H 8.915 8.915 7.924 0.991 RESID 72 (A): N 123.321 123.321 122.537 0.784 RESID 72 (A): HA 4.064 4.064 4.153 -0.089 RESID 72 (A): CA 55.700 55.700 55.363 0.337 RESID 72 (A): CB 17.841 17.841 18.399 -0.558 RESID 72 (A): H 8.994 8.994 8.362 0.632 RESID 73 (L): N 118.574 118.574 118.740 -0.166 RESID 73 (L): HA 3.958 3.958 4.033 -0.075 RESID 73 (L): CA 58.236 58.236 57.440 0.796 RESID 73 (L): CB 42.348 42.348 41.941 0.407 RESID 73 (L): H 8.544 8.544 7.453 1.091 RESID 74 (T): N 115.785 115.785 115.992 -0.207 RESID 74 (T): HA 3.578 3.578 3.853 -0.275 RESID 74 (T): CA 68.727 68.727 67.355 1.372 RESID 74 (T): CB 67.691 67.691 68.509 -0.818 RESID 74 (T): H 8.137 8.137 8.046 0.091 RESID 75 (A): N 123.543 123.543 123.200 0.343 RESID 75 (A): HA 3.696 3.696 4.368 -0.672 RESID 75 (A): CA 55.562 55.562 54.884 0.678 RESID 75 (A): CB 19.373 19.373 18.480 0.893 RESID 75 (A): H 8.585 8.585 7.656 0.929 RESID 76 (A): N 118.729 118.729 120.909 -2.180 RESID 76 (A): HA 3.774 3.774 4.010 -0.236 RESID 76 (A): CA 55.441 55.441 54.382 1.059 RESID 76 (A): CB 18.148 18.148 18.563 -0.415 RESID 76 (A): H 8.199 8.199 7.228 0.971 RESID 77 (L): N 117.321 117.321 119.428 -2.107 RESID 77 (L): HA 3.875 3.875 3.806 0.069 RESID 77 (L): CA 58.202 58.202 57.908 0.294 RESID 77 (L): CB 40.622 40.622 41.708 -1.086 RESID 77 (L): H 8.265 8.265 8.774 -0.509 RESID 78 (Q): N 121.687 121.687 117.831 3.856 RESID 78 (Q): HA 3.813 3.813 4.012 -0.199 RESID 78 (Q): CA 58.633 58.633 58.405 0.228 RESID 78 (Q): CB 32.439 32.439 28.298 4.141 RESID 78 (Q): H 8.776 8.776 7.960 0.816 RESID 79 (L): N 120.042 120.042 120.806 -0.764 RESID 79 (L): HA 4.008 4.008 4.152 -0.144 RESID 79 (L): CA 57.736 57.736 57.421 0.315 RESID 79 (L): CB 42.543 42.543 42.185 0.358 RESID 79 (L): H 7.990 7.990 7.321 0.669 RESID 80 (L): N 122.157 122.157 120.313 1.844 RESID 80 (L): HA 3.824 3.824 4.013 -0.189 RESID 80 (L): CA 58.089 58.089 57.039 1.050 RESID 80 (L): CB 42.404 42.404 39.942 2.462 RESID 80 (L): H 8.454 8.454 8.465 -0.011 RESID 81 (S): N 114.179 114.179 114.527 -0.348 RESID 81 (S): HA 3.897 3.897 4.250 -0.353 RESID 81 (S): CA 61.756 61.756 60.609 1.147 RESID 81 (S): CB 63.486 63.486 62.945 0.541 RESID 81 (S): H 8.006 8.006 7.908 0.098 RESID 82 (S): N 113.392 113.392 114.895 -1.503 RESID 82 (S): HA 4.718 4.718 4.673 0.045 RESID 82 (S): CA 57.718 57.718 57.413 0.305 RESID 82 (S): CB 64.377 64.377 63.851 0.526 RESID 82 (S): H 7.160 7.160 8.034 -0.874 RESID 83 (S): N 117.607 117.607 118.434 -0.827 RESID 83 (S): HA 4.885 4.885 4.670 0.215 RESID 83 (S): CA 59.263 59.263 57.912 1.351 RESID 83 (S): CB 65.352 65.352 64.969 0.383 RESID 83 (S): H 7.369 7.369 7.817 -0.448 RESID 84 (T): N 117.656 117.656 114.579 3.077 RESID 84 (T): HA 4.545 4.545 4.417 0.128 RESID 84 (T): CA 62.006 62.006 62.288 -0.281 RESID 84 (T): CB 69.724 69.724 69.263 0.461 RESID 84 (T): H 8.488 8.488 8.273 0.215 RESID 85 (L): N 130.429 130.429 119.023 11.406 RESID 85 (L): HA 4.288 4.288 4.083 0.205 RESID 85 (L): CA 56.295 56.295 55.329 0.966 RESID 85 (L): CB 42.390 42.390 40.227 2.163 RESID 85 (L): H 8.878 8.878 7.720 1.158 RESID 86 (G): N 112.150 112.150 107.215 4.935 RESID 86 (G): CA 43.802 43.802 45.486 -1.684 RESID 86 (G): H 7.901 7.901 8.809 -0.908 RESID 87 (A): N 122.559 122.559 123.044 -0.485 RESID 87 (A): HA 4.284 4.284 4.400 -0.116 RESID 87 (A): CA 51.955 51.955 51.962 -0.007 RESID 87 (A): CB 19.345 19.345 20.571 -1.226 RESID 87 (A): H 8.113 8.113 7.644 0.469 RESID 88 (V): N 122.375 122.375 122.891 -0.516 RESID 88 (V): HA 3.807 3.807 4.382 -0.575 RESID 88 (V): CA 62.964 62.964 61.649 1.315 RESID 88 (V): CB 32.629 32.629 32.892 -0.263 RESID 88 (V): H 8.447 8.447 8.444 0.003 RESID 89 (D): N 127.408 127.408 130.305 -2.897 RESID 89 (D): HA 4.858 4.858 4.683 0.175 RESID 89 (D): CA 52.602 52.602 54.347 -1.745 RESID 89 (D): CB 40.817 40.817 39.596 1.220 RESID 89 (D): H 8.570 8.570 9.019 -0.449 RESID 90 (T): N 116.481 116.481 113.191 3.290 RESID 90 (T): HA 3.953 3.953 4.118 -0.165 RESID 90 (T): CA 63.879 63.879 64.796 -0.917 RESID 90 (T): CB 68.833 68.833 68.913 -0.080 RESID 90 (T): H 8.539 8.539 8.420 0.119 RESID 91 (T): N 114.681 114.681 116.587 -1.906 RESID 91 (T): HA 4.182 4.182 4.341 -0.159 RESID 91 (T): CA 64.750 64.750 64.159 0.591 RESID 91 (T): CB 69.055 69.055 68.603 0.452 RESID 91 (T): H 8.335 8.335 8.301 0.034 RESID 92 (S): N 114.236 114.236 116.120 -1.884 RESID 92 (S): HA 4.668 4.668 4.711 -0.043 RESID 92 (S): CA 58.460 58.460 58.918 -0.458 RESID 92 (S): CB 64.433 64.433 63.957 0.476 RESID 92 (S): H 7.642 7.642 7.905 -0.263 RESID 93 (I): N 122.128 122.128 122.884 -0.756 RESID 93 (I): HA 3.813 3.813 3.798 0.015 RESID 93 (I): CA 65.130 65.130 65.225 -0.095 RESID 93 (I): CB 38.199 38.199 37.118 1.081 RESID 93 (I): H 7.276 7.276 7.160 0.116 RESID 94 (G): N 108.426 108.426 107.174 1.252 RESID 94 (G): CA 46.999 46.999 47.172 -0.173 RESID 94 (G): H 8.756 8.756 8.710 0.046 RESID 95 (L): N 123.674 123.674 122.367 1.307 RESID 95 (L): HA 4.282 4.282 4.167 0.115 RESID 95 (L): CA 58.029 58.029 57.670 0.358 RESID 95 (L): CB 41.262 41.262 41.822 -0.560 RESID 95 (L): H 7.568 7.568 7.554 0.014 RESID 96 (T): N 119.717 119.717 117.109 2.608 RESID 96 (T): HA 3.837 3.837 3.921 -0.084 RESID 96 (T): CA 66.683 66.683 67.532 -0.849 RESID 96 (T): CB 67.969 67.969 68.442 -0.473 RESID 96 (T): H 8.430 8.430 8.423 0.007 RESID 97 (S): N 117.285 117.285 116.736 0.549 RESID 97 (S): HA 4.094 4.094 4.160 -0.066 RESID 97 (S): CA 62.507 62.507 62.383 0.124 RESID 97 (S): CB 62.845 62.845 63.081 -0.236 RESID 97 (S): H 9.000 9.000 8.774 0.226 RESID 98 (N): N 121.846 121.846 118.947 2.899 RESID 98 (N): HA 4.388 4.388 4.628 -0.240 RESID 98 (N): CA 56.882 56.882 55.596 1.286 RESID 98 (N): CB 38.834 38.834 38.709 0.125 RESID 98 (N): H 7.939 7.939 7.670 0.269 RESID 99 (S): N 117.585 117.585 117.000 0.585 RESID 99 (S): HA 4.204 4.204 4.323 -0.119 RESID 99 (S): CA 62.886 62.886 61.896 0.990 RESID 99 (S): CB 62.984 62.984 63.227 -0.243 RESID 99 (S): H 8.370 8.370 8.161 0.209 RESID 100 (V): N 121.524 121.524 119.486 2.038 RESID 100 (V): HA 3.551 3.551 3.976 -0.425 RESID 100 (V): CA 67.951 67.951 66.800 1.151 RESID 100 (V): CB 31.654 31.654 31.316 0.338 RESID 100 (V): H 8.565 8.565 8.557 0.008 RESID 101 (S): N 113.005 113.005 116.043 -3.038 RESID 101 (S): HA 3.875 3.875 4.162 -0.287 RESID 101 (S): CA 62.326 62.326 61.982 0.344 RESID 101 (S): CB 63.263 63.263 62.864 0.399 RESID 101 (S): H 8.272 8.272 7.799 0.473 RESID 102 (K): N 119.357 119.357 121.405 -2.048 RESID 102 (K): HA 4.020 4.020 4.117 -0.097 RESID 102 (K): CA 59.599 59.599 59.068 0.531 RESID 102 (K): CB 33.143 33.143 32.449 0.694 RESID 102 (K): H 7.953 7.953 7.770 0.183 RESID 103 (A): N 120.882 120.882 122.862 -1.980 RESID 103 (A): HA 4.243 4.243 3.990 0.253 RESID 103 (A): CA 54.587 54.587 54.907 -0.320 RESID 103 (A): CB 20.626 20.626 18.279 2.347 RESID 103 (A): H 8.049 8.049 8.315 -0.266 RESID 104 (V): N 116.191 116.191 118.628 -2.437 RESID 104 (V): HA 3.249 3.249 3.373 -0.124 RESID 104 (V): CA 67.114 67.114 66.746 0.368 RESID 104 (V): CB 31.014 31.014 31.781 -0.767 RESID 104 (V): H 8.572 8.572 8.093 0.479 RESID 105 (A): N 121.884 121.884 120.459 1.425 RESID 105 (A): HA 3.891 3.891 4.223 -0.332 RESID 105 (A): CA 55.303 55.303 54.374 0.929 RESID 105 (A): CB 18.482 18.482 18.362 0.120 RESID 105 (A): H 8.347 8.347 7.730 0.617 RESID 106 (Q): N 113.657 113.657 118.600 -4.943 RESID 106 (Q): HA 4.031 4.031 4.121 -0.090 RESID 106 (Q): CA 58.348 58.348 58.332 0.016 RESID 106 (Q): CB 35.247 35.247 29.005 6.242 RESID 106 (Q): H 7.838 7.838 7.917 -0.079 RESID 107 (A): N 117.818 117.818 121.185 -3.367 RESID 107 (A): HA 4.254 4.254 4.308 -0.054 RESID 107 (A): CA 54.155 54.155 54.028 0.127 RESID 107 (A): CB 22.158 22.158 18.821 3.337 RESID 107 (A): H 8.145 8.145 7.845 0.300 RESID 108 (L): N 113.428 113.428 118.483 -5.055 RESID 108 (L): HA 4.422 4.422 4.225 0.197 RESID 108 (L): CA 54.405 54.405 55.961 -1.556 RESID 108 (L): CB 42.655 42.655 42.381 0.274 RESID 108 (L): H 8.341 8.341 7.968 0.373 N HA C CA CB H RESID 3 (F): 1.248 -0.256 ----- 2.167 0.327 -0.104 RESID 4 (G): -1.724 ----- ----- 0.347 ----- 0.326 RESID 5 (L): 1.490 -0.149 ----- 0.234 0.176 0.255 RESID 6 (V): 3.559 -0.118 ----- 0.166 0.836 0.002 RESID 7 (L): 2.643 0.049 ----- 0.644 0.468 0.668 RESID 8 (N): -1.052 0.099 ----- -0.575 -0.097 0.037 RESID 9 (S): -0.565 0.117 ----- -0.500 0.645 -0.607 RESID 10 (P): ----- -0.018 ----- 0.229 -0.006 ----- RESID 11 (N): 1.513 0.243 ----- 0.935 2.317 0.342 RESID 12 (G): 13.191 ----- ----- -2.169 ----- -0.422 RESID 13 (L): 5.037 -0.833 ----- 2.899 0.990 0.969 RESID 14 (R): -6.067 0.110 ----- -0.771 -0.287 -0.022 RESID 15 (S): 4.436 0.031 ----- 0.088 1.218 0.540 RESID 16 (P): ----- 0.053 ----- 0.365 -0.178 ----- RESID 17 (Q): -0.169 0.025 ----- 0.554 0.634 -0.129 RESID 18 (A): -0.210 -0.207 ----- 0.541 0.897 0.233 RESID 19 (K): -2.281 -0.275 ----- 1.448 -0.680 -0.107 RESID 20 (A): -2.107 0.158 ----- -0.082 -0.162 -0.242 RESID 21 (R): -0.519 0.025 ----- 1.319 1.742 -0.018 RESID 22 (I): 2.612 -0.197 ----- 0.848 0.445 1.223 RESID 23 (N): 0.618 -0.067 ----- 0.392 0.545 0.394 RESID 24 (N): -1.009 0.009 ----- 0.579 -0.205 0.303 RESID 25 (L): 1.362 0.011 ----- -0.498 0.982 0.578 RESID 26 (A): 3.095 -0.222 ----- 0.924 -1.244 0.634 RESID 27 (S): 0.796 -0.316 ----- 2.054 -1.164 0.602 RESID 28 (A): -0.900 0.143 ----- 0.014 -0.723 0.063 RESID 29 (L): 0.247 -0.037 ----- -0.121 1.132 0.213 RESID 30 (S): 1.075 -0.022 ----- 1.213 0.092 0.017 RESID 31 (T): -5.903 0.217 ----- -1.558 0.237 -0.282 RESID 32 (A): -0.023 0.097 ----- -0.422 0.883 0.190 RESID 33 (V): -1.700 0.337 ----- -1.327 0.755 -0.504 RESID 34 (G): -0.789 ----- ----- -0.589 ----- -0.674 RESID 35 (R): 0.391 0.066 ----- 0.835 0.190 0.317 RESID 36 (N): -2.129 0.092 ----- 0.797 0.330 0.643 RESID 37 (G): -1.554 ----- ----- -1.087 ----- -0.104 RESID 38 (V): 1.172 0.114 ----- -0.503 -0.366 0.844 RESID 39 (D): -0.586 -0.223 ----- 0.703 0.454 0.474 RESID 40 (V): 3.075 -0.346 ----- 1.599 0.640 0.243 RESID 41 (N): 4.473 0.071 ----- 0.438 -0.306 0.149 RESID 42 (A): 1.687 -0.037 ----- 0.215 0.159 0.765 RESID 43 (F): -0.471 0.265 ----- -0.875 0.619 -0.196 RESID 44 (T): 2.426 0.608 ----- 2.748 -0.091 0.154 RESID 45 (S): -0.823 -0.064 ----- 0.179 -0.289 0.304 RESID 46 (G): -0.392 ----- ----- 0.369 ----- 0.202 RESID 47 (L): 0.342 -0.172 ----- 1.127 1.066 0.818 RESID 48 (R): -0.395 -0.110 ----- 0.419 0.568 0.329 RESID 49 (A): 1.600 -0.114 ----- 0.209 -0.069 0.475 RESID 50 (T): -1.001 -0.366 ----- 1.412 0.111 -0.113 RESID 51 (L): -1.882 -0.338 ----- 0.481 1.185 -0.753 RESID 52 (S): 0.932 0.051 ----- 0.272 0.024 0.452 RESID 53 (N): -0.310 0.117 ----- 0.143 0.920 -0.263 RESID 54 (L): -0.554 -0.025 ----- -0.201 1.056 -0.773 RESID 55 (G): 3.623 ----- ----- 1.289 ----- -0.044 RESID 56 (D): 3.114 -0.059 ----- 1.207 -1.032 0.703 RESID 57 (S): -0.603 -0.206 ----- 0.662 1.011 -0.014 RESID 58 (G): 2.596 ----- ----- 0.759 ----- 0.448 RESID 59 (M): 3.482 -0.421 ----- 1.855 0.065 0.347 RESID 60 (S): 8.662 -0.183 ----- 2.845 -2.628 0.755 RESID 61 (P): ----- -0.267 ----- 2.365 0.092 ----- RESID 62 (N): -3.603 -0.305 ----- 1.648 -1.969 -0.079 RESID 63 (E): -0.313 -0.414 ----- 1.235 8.677 -0.118 RESID 64 (A): -1.554 0.014 ----- -0.586 -0.208 0.840 RESID 65 (K): -1.601 -0.381 ----- 1.701 0.679 -0.803 RESID 66 (V): -2.331 -0.437 ----- 2.930 -0.534 -0.220 RESID 67 (E): 0.775 -0.062 ----- -1.532 3.212 -0.096 RESID 68 (V): 3.110 -0.541 ----- 1.391 -0.395 0.413 RESID 69 (L): -2.042 -0.038 ----- 0.893 0.844 -0.381 RESID 70 (L): -0.315 0.020 ----- 0.167 0.393 0.696 RESID 71 (E): 3.398 -0.261 ----- 1.750 7.810 0.991 RESID 72 (A): 0.784 -0.089 ----- 0.337 -0.558 0.632 RESID 73 (L): -0.166 -0.075 ----- 0.796 0.407 1.091 RESID 74 (T): -0.207 -0.275 ----- 1.372 -0.818 0.091 RESID 75 (A): 0.343 -0.672 ----- 0.678 0.893 0.929 RESID 76 (A): -2.180 -0.236 ----- 1.059 -0.415 0.971 RESID 77 (L): -2.107 0.069 ----- 0.294 -1.086 -0.509 RESID 78 (Q): 3.856 -0.199 ----- 0.228 4.141 0.816 RESID 79 (L): -0.764 -0.144 ----- 0.315 0.358 0.669 RESID 80 (L): 1.844 -0.189 ----- 1.050 2.462 -0.011 RESID 81 (S): -0.348 -0.353 ----- 1.147 0.541 0.098 RESID 82 (S): -1.503 0.045 ----- 0.305 0.526 -0.874 RESID 83 (S): -0.827 0.215 ----- 1.351 0.383 -0.448 RESID 84 (T): 3.077 0.128 ----- -0.281 0.461 0.215 RESID 85 (L): 11.406 0.205 ----- 0.966 2.163 1.158 RESID 86 (G): 4.935 ----- ----- -1.684 ----- -0.908 RESID 87 (A): -0.485 -0.116 ----- -0.007 -1.226 0.469 RESID 88 (V): -0.516 -0.575 ----- 1.315 -0.263 0.003 RESID 89 (D): -2.897 0.175 ----- -1.745 1.220 -0.449 RESID 90 (T): 3.290 -0.165 ----- -0.917 -0.080 0.119 RESID 91 (T): -1.906 -0.159 ----- 0.591 0.452 0.034 RESID 92 (S): -1.884 -0.043 ----- -0.458 0.476 -0.263 RESID 93 (I): -0.756 0.015 ----- -0.095 1.081 0.116 RESID 94 (G): 1.252 ----- ----- -0.173 ----- 0.046 RESID 95 (L): 1.307 0.115 ----- 0.358 -0.560 0.014 RESID 96 (T): 2.608 -0.084 ----- -0.849 -0.473 0.007 RESID 97 (S): 0.549 -0.066 ----- 0.124 -0.236 0.226 RESID 98 (N): 2.899 -0.240 ----- 1.286 0.125 0.269 RESID 99 (S): 0.585 -0.119 ----- 0.990 -0.243 0.209 RESID 100 (V): 2.038 -0.425 ----- 1.151 0.338 0.008 RESID 101 (S): -3.038 -0.287 ----- 0.344 0.399 0.473 RESID 102 (K): -2.048 -0.097 ----- 0.531 0.694 0.183 RESID 103 (A): -1.980 0.253 ----- -0.320 2.347 -0.266 RESID 104 (V): -2.437 -0.124 ----- 0.368 -0.767 0.479 RESID 105 (A): 1.425 -0.332 ----- 0.929 0.120 0.617 RESID 106 (Q): -4.943 -0.090 ----- 0.016 6.242 -0.079 RESID 107 (A): -3.367 -0.054 ----- 0.127 3.337 0.300 RESID 108 (L): -5.055 0.197 ----- -1.556 0.274 0.373 DATA CS_STAT_INFO N RMS: 2.965 ppm Count: 104 Average Difference: -0.425 +/- 2.949 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 115 Average Difference: 0.071 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 107 Average Difference: -0.466 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 1.703 ppm Count: 98 Average Difference: -0.562 +/- 1.616 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 104 Average Difference: -0.187 +/- 0.468 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 116.380 0.732 RESID 2 (S): HA 4.500 4.500 4.229 0.271 RESID 2 (S): CA 58.547 58.547 58.028 0.520 RESID 2 (S): CB 63.820 63.820 64.304 -0.484 RESID 2 (S): H 8.748 8.748 8.074 0.674 RESID 3 (F): N 123.783 123.783 123.290 0.493 RESID 3 (F): HA 4.221 4.221 4.480 -0.259 RESID 3 (F): CA 61.091 61.091 59.227 1.864 RESID 3 (F): CB 38.867 38.867 38.874 -0.007 RESID 3 (F): H 8.398 8.398 8.836 -0.438 RESID 4 (G): N 106.435 106.435 107.806 -1.371 RESID 4 (G): CA 47.219 47.219 46.858 0.361 RESID 4 (G): H 8.699 8.699 8.410 0.289 RESID 5 (L): N 121.041 121.041 119.106 1.935 RESID 5 (L): HA 4.131 4.131 4.275 -0.144 RESID 5 (L): CA 57.606 57.606 57.373 0.233 RESID 5 (L): CB 41.791 41.791 41.672 0.119 RESID 5 (L): H 7.590 7.590 7.359 0.231 RESID 6 (V): N 118.980 118.980 114.905 4.075 RESID 6 (V): HA 3.701 3.701 3.879 -0.178 RESID 6 (V): CA 65.768 65.768 65.438 0.330 RESID 6 (V): CB 32.323 32.323 31.620 0.703 RESID 6 (V): H 7.630 7.630 7.559 0.071 RESID 7 (L): N 120.127 120.127 117.558 2.569 RESID 7 (L): HA 4.260 4.260 4.225 0.035 RESID 7 (L): CA 57.071 57.071 56.436 0.635 RESID 7 (L): CB 41.791 41.791 41.376 0.415 RESID 7 (L): H 8.171 8.171 7.524 0.647 RESID 8 (N): N 114.592 114.592 114.775 -0.183 RESID 8 (N): HA 4.824 4.824 4.790 0.034 RESID 8 (N): CA 52.723 52.723 53.008 -0.285 RESID 8 (N): CB 39.341 39.341 39.753 -0.412 RESID 8 (N): H 7.602 7.602 7.556 0.046 RESID 9 (S): N 116.029 116.029 116.325 -0.296 RESID 9 (S): HA 4.690 4.690 4.601 0.089 RESID 9 (S): CA 56.675 56.675 56.975 -0.300 RESID 9 (S): CB 64.210 64.210 63.663 0.546 RESID 9 (S): H 7.186 7.186 7.714 -0.528 RESID 10 (P): HA 4.439 4.439 4.459 -0.020 RESID 10 (P): CA 64.707 64.707 64.478 0.229 RESID 10 (P): CB 32.044 32.044 32.072 -0.028 RESID 11 (N): N 114.702 114.702 114.260 0.442 RESID 11 (N): HA 5.059 5.059 4.852 0.207 RESID 11 (N): CA 52.766 52.766 51.947 0.819 RESID 11 (N): CB 40.287 40.287 37.843 2.444 RESID 11 (N): H 8.150 8.150 7.945 0.205 RESID 12 (G): N 122.938 122.938 109.322 13.616 RESID 12 (G): CA 44.121 44.121 45.523 -1.403 RESID 12 (G): H 7.324 7.324 7.634 -0.310 RESID 13 (L): N 124.662 124.662 119.974 4.688 RESID 13 (L): HA 3.729 3.729 4.493 -0.764 RESID 13 (L): CA 58.020 58.020 55.394 2.626 RESID 13 (L): CB 43.685 43.685 42.223 1.462 RESID 13 (L): H 9.253 9.253 8.376 0.877 RESID 14 (R): N 113.071 113.071 118.760 -5.689 RESID 14 (R): HA 4.288 4.288 4.165 0.123 RESID 14 (R): CA 56.390 56.390 57.055 -0.665 RESID 14 (R): CB 30.039 30.039 30.302 -0.263 RESID 14 (R): H 8.168 8.168 8.269 -0.101 RESID 15 (S): N 118.055 118.055 113.501 4.554 RESID 15 (S): HA 4.690 4.690 4.679 0.011 RESID 15 (S): CA 57.520 57.520 57.285 0.235 RESID 15 (S): CB 65.463 65.463 64.298 1.165 RESID 15 (S): H 8.264 8.264 7.716 0.548 RESID 16 (P): HA 4.377 4.377 4.320 0.057 RESID 16 (P): CA 65.354 65.354 64.982 0.372 RESID 16 (P): CB 31.766 31.766 31.933 -0.168 RESID 17 (Q): N 117.374 117.374 117.504 -0.130 RESID 17 (Q): HA 4.115 4.115 4.086 0.029 RESID 17 (Q): CA 59.271 59.271 58.732 0.539 RESID 17 (Q): CB 27.894 27.894 27.276 0.618 RESID 17 (Q): H 8.661 8.661 8.785 -0.124 RESID 18 (A): N 122.904 122.904 122.932 -0.028 RESID 18 (A): HA 3.869 3.869 4.079 -0.210 RESID 18 (A): CA 55.389 55.389 54.815 0.574 RESID 18 (A): CB 19.317 19.317 18.360 0.957 RESID 18 (A): H 7.785 7.785 7.532 0.253 RESID 19 (K): N 116.947 116.947 119.288 -2.341 RESID 19 (K): HA 3.752 3.752 4.013 -0.261 RESID 19 (K): CA 60.730 60.730 59.326 1.404 RESID 19 (K): CB 31.599 31.599 32.252 -0.653 RESID 19 (K): H 7.410 7.410 7.514 -0.104 RESID 20 (A): N 119.887 119.887 121.959 -2.072 RESID 20 (A): HA 4.171 4.171 4.031 0.140 RESID 20 (A): CA 55.009 55.009 55.039 -0.031 RESID 20 (A): CB 18.287 18.287 18.472 -0.185 RESID 20 (A): H 7.362 7.362 7.560 -0.198 RESID 21 (R): N 118.182 118.182 118.792 -0.610 RESID 21 (R): HA 4.048 4.048 4.026 0.022 RESID 21 (R): CA 60.592 60.592 59.274 1.318 RESID 21 (R): CB 32.016 32.016 30.286 1.730 RESID 21 (R): H 7.502 7.502 7.535 -0.034 RESID 22 (I): N 122.484 122.484 119.986 2.498 RESID 22 (I): HA 3.545 3.545 3.698 -0.153 RESID 22 (I): CA 66.010 66.010 65.427 0.583 RESID 22 (I): CB 38.004 38.004 37.529 0.475 RESID 22 (I): H 9.258 9.258 8.220 1.038 RESID 23 (N): N 119.721 119.721 118.673 1.048 RESID 23 (N): HA 4.277 4.277 4.292 -0.015 RESID 23 (N): CA 57.158 57.158 56.887 0.271 RESID 23 (N): CB 38.951 38.951 38.394 0.557 RESID 23 (N): H 8.395 8.395 7.941 0.454 RESID 24 (N): N 117.554 117.554 118.626 -1.072 RESID 24 (N): HA 4.495 4.495 4.505 -0.010 RESID 24 (N): CA 56.459 56.459 55.729 0.730 RESID 24 (N): CB 37.954 37.954 38.031 -0.077 RESID 24 (N): H 8.002 8.002 7.706 0.296 RESID 25 (L): N 123.367 123.367 121.913 1.454 RESID 25 (L): HA 4.154 4.154 4.144 0.010 RESID 25 (L): CA 57.917 57.917 58.306 -0.389 RESID 25 (L): CB 42.933 42.933 41.791 1.142 RESID 25 (L): H 8.235 8.235 7.707 0.528 RESID 26 (A): N 123.137 123.137 120.166 2.971 RESID 26 (A): HA 3.869 3.869 4.165 -0.296 RESID 26 (A): CA 55.708 55.708 54.851 0.857 RESID 26 (A): CB 16.950 16.950 18.294 -1.344 RESID 26 (A): H 9.068 9.068 8.477 0.591 RESID 27 (S): N 113.809 113.809 112.373 1.436 RESID 27 (S): HA 4.182 4.182 4.385 -0.203 RESID 27 (S): CA 62.075 62.075 60.056 2.019 RESID 27 (S): CB 62.929 62.929 64.046 -1.117 RESID 27 (S): H 8.004 8.004 7.368 0.636 RESID 28 (A): N 124.782 124.782 125.594 -0.812 RESID 28 (A): HA 4.204 4.204 4.061 0.143 RESID 28 (A): CA 55.260 55.260 55.176 0.084 RESID 28 (A): CB 17.702 17.702 18.437 -0.735 RESID 28 (A): H 7.970 7.970 7.993 -0.023 RESID 29 (L): N 117.907 117.907 117.855 0.052 RESID 29 (L): HA 3.824 3.824 3.873 -0.049 RESID 29 (L): CA 57.995 57.995 58.179 -0.185 RESID 29 (L): CB 42.526 42.526 41.466 1.060 RESID 29 (L): H 8.960 8.960 8.713 0.247 RESID 30 (S): N 112.859 112.859 112.482 0.377 RESID 30 (S): HA 4.076 4.076 4.028 0.048 RESID 30 (S): CA 61.998 61.998 60.796 1.202 RESID 30 (S): CB 63.012 63.012 62.850 0.162 RESID 30 (S): H 7.951 7.951 7.994 -0.043 RESID 31 (T): N 109.820 109.820 116.342 -6.522 RESID 31 (T): HA 4.472 4.472 4.216 0.256 RESID 31 (T): CA 62.731 62.731 64.682 -1.951 RESID 31 (T): CB 69.362 69.362 69.102 0.260 RESID 31 (T): H 7.164 7.164 7.487 -0.323 RESID 32 (A): N 122.926 122.926 122.791 0.135 RESID 32 (A): HA 4.427 4.427 4.335 0.092 RESID 32 (A): CA 53.085 53.085 53.588 -0.503 RESID 32 (A): CB 20.626 20.626 19.681 0.945 RESID 32 (A): H 7.997 7.997 7.576 0.421 RESID 33 (V): N 116.339 116.339 112.530 3.809 RESID 33 (V): HA 4.461 4.461 4.321 0.140 RESID 33 (V): CA 61.601 61.601 61.297 0.304 RESID 33 (V): CB 32.629 32.629 32.875 -0.246 RESID 33 (V): H 7.550 7.550 7.705 -0.155 RESID 34 (G): N 113.114 113.114 111.047 2.067 RESID 34 (G): CA 45.269 45.269 45.535 -0.266 RESID 34 (G): H 7.886 7.886 7.892 -0.006 RESID 35 (R): N 120.709 120.709 121.069 -0.360 RESID 35 (R): HA 4.383 4.383 4.265 0.118 RESID 35 (R): CA 57.900 57.900 57.182 0.718 RESID 35 (R): CB 29.872 29.872 29.889 -0.017 RESID 35 (R): H 8.773 8.773 8.580 0.193 RESID 36 (N): N 114.578 114.578 116.511 -1.933 RESID 36 (N): HA 4.824 4.824 4.731 0.093 RESID 36 (N): CA 53.094 53.094 52.299 0.795 RESID 36 (N): CB 38.617 38.617 38.276 0.341 RESID 36 (N): H 8.628 8.628 7.996 0.632 RESID 37 (G): N 108.462 108.462 109.987 -1.525 RESID 37 (G): CA 44.717 44.717 45.921 -1.204 RESID 37 (G): H 7.880 7.880 7.881 -0.001 RESID 38 (V): N 121.761 121.761 120.957 0.804 RESID 38 (V): HA 4.377 4.377 4.340 0.037 RESID 38 (V): CA 61.066 61.066 61.655 -0.589 RESID 38 (V): CB 33.771 33.771 34.312 -0.541 RESID 38 (V): H 8.565 8.565 7.765 0.800 RESID 39 (D): N 127.585 127.585 129.441 -1.856 RESID 39 (D): HA 4.651 4.651 4.829 -0.178 RESID 39 (D): CA 53.845 53.845 53.034 0.811 RESID 39 (D): CB 41.429 41.429 40.973 0.456 RESID 39 (D): H 9.007 9.007 7.645 1.362 RESID 40 (V): N 129.021 129.021 125.744 3.277 RESID 40 (V): HA 3.495 3.495 3.803 -0.308 RESID 40 (V): CA 67.399 67.399 65.931 1.468 RESID 40 (V): CB 32.351 32.351 31.640 0.711 RESID 40 (V): H 8.632 8.632 8.248 0.384 RESID 41 (N): N 122.301 122.301 117.990 4.311 RESID 41 (N): HA 4.450 4.450 4.373 0.077 RESID 41 (N): CA 57.011 57.011 56.629 0.382 RESID 41 (N): CB 37.837 37.837 38.022 -0.185 RESID 41 (N): H 8.673 8.673 8.461 0.212 RESID 42 (A): N 124.313 124.313 122.729 1.584 RESID 42 (A): HA 4.198 4.198 4.250 -0.052 RESID 42 (A): CA 54.871 54.871 54.608 0.263 RESID 42 (A): CB 18.677 18.677 18.413 0.264 RESID 42 (A): H 8.420 8.420 7.555 0.865 RESID 43 (F): N 119.198 119.198 119.809 -0.611 RESID 43 (F): HA 4.483 4.483 4.213 0.270 RESID 43 (F): CA 58.167 58.167 59.095 -0.928 RESID 43 (F): CB 39.174 39.174 38.560 0.614 RESID 43 (F): H 8.611 8.611 8.812 -0.201 RESID 44 (T): N 116.700 116.700 114.243 2.457 RESID 44 (T): HA 4.349 4.349 3.748 0.601 RESID 44 (T): CA 68.443 68.443 65.713 2.730 RESID 44 (T): CB 68.248 68.248 68.347 -0.099 RESID 44 (T): H 8.881 8.881 8.760 0.121 RESID 45 (S): N 116.018 116.018 116.869 -0.851 RESID 45 (S): HA 4.117 4.117 4.185 -0.068 RESID 45 (S): CA 62.507 62.507 62.335 0.172 RESID 45 (S): CB 62.706 62.706 62.991 -0.285 RESID 45 (S): H 8.020 8.020 7.726 0.294 RESID 46 (G): N 108.460 108.460 108.891 -0.431 RESID 46 (G): CA 47.106 47.106 46.737 0.369 RESID 46 (G): H 7.871 7.871 7.685 0.186 RESID 47 (L): N 123.148 123.148 122.765 0.383 RESID 47 (L): HA 3.830 3.830 4.009 -0.179 RESID 47 (L): CA 58.340 58.340 57.195 1.145 RESID 47 (L): CB 42.432 42.432 41.388 1.044 RESID 47 (L): H 8.221 8.221 7.388 0.833 RESID 48 (R): N 118.694 118.694 119.032 -0.338 RESID 48 (R): HA 3.847 3.847 3.928 -0.081 RESID 48 (R): CA 60.238 60.238 59.911 0.327 RESID 48 (R): CB 30.345 30.345 29.808 0.537 RESID 48 (R): H 8.646 8.646 8.375 0.271 RESID 49 (A): N 122.114 122.114 120.207 1.907 RESID 49 (A): HA 4.159 4.159 4.274 -0.115 RESID 49 (A): CA 55.208 55.208 54.938 0.271 RESID 49 (A): CB 18.092 18.092 18.184 -0.092 RESID 49 (A): H 8.078 8.078 7.608 0.470 RESID 50 (T): N 115.708 115.708 116.359 -0.651 RESID 50 (T): HA 3.696 3.696 4.109 -0.413 RESID 50 (T): CA 67.692 67.692 66.156 1.536 RESID 50 (T): CB 68.599 68.599 68.569 0.030 RESID 50 (T): H 7.577 7.577 7.576 0.001 RESID 51 (L): N 121.108 121.108 123.236 -2.128 RESID 51 (L): HA 3.791 3.791 4.149 -0.358 RESID 51 (L): CA 58.253 58.253 57.694 0.559 RESID 51 (L): CB 41.986 41.986 40.778 1.208 RESID 51 (L): H 8.014 8.014 8.780 -0.766 RESID 52 (S): N 115.122 115.122 114.016 1.106 RESID 52 (S): HA 4.154 4.154 4.138 0.016 RESID 52 (S): CA 61.765 61.765 61.221 0.544 RESID 52 (S): CB 62.901 62.901 62.810 0.091 RESID 52 (S): H 8.442 8.442 7.895 0.547 RESID 53 (N): N 119.438 119.438 119.640 -0.202 RESID 53 (N): HA 4.640 4.640 4.532 0.108 RESID 53 (N): CA 55.993 55.993 56.164 -0.171 RESID 53 (N): CB 39.508 39.508 38.900 0.608 RESID 53 (N): H 7.705 7.705 7.687 0.018 RESID 54 (L): N 120.042 120.042 120.611 -0.569 RESID 54 (L): HA 4.193 4.193 4.228 -0.035 RESID 54 (L): CA 57.115 57.115 57.173 -0.058 RESID 54 (L): CB 42.989 42.989 42.007 0.982 RESID 54 (L): H 7.811 7.811 8.623 -0.812 RESID 55 (G): N 109.450 109.450 106.073 3.377 RESID 55 (G): CA 47.676 47.676 46.465 1.211 RESID 55 (G): H 8.074 8.074 8.110 -0.036 RESID 56 (D): N 121.016 121.016 117.729 3.287 RESID 56 (D): HA 4.757 4.757 4.814 -0.057 RESID 56 (D): CA 54.811 54.811 53.103 1.708 RESID 56 (D): CB 40.538 40.538 41.332 -0.794 RESID 56 (D): H 8.144 8.144 7.429 0.715 RESID 57 (S): N 113.978 113.978 114.808 -0.830 RESID 57 (S): HA 4.305 4.305 4.478 -0.173 RESID 57 (S): CA 60.031 60.031 59.976 0.055 RESID 57 (S): CB 65.212 65.212 64.515 0.697 RESID 57 (S): H 7.742 7.742 7.831 -0.089 RESID 58 (G): N 110.315 110.315 107.749 2.566 RESID 58 (G): CA 45.690 45.690 44.978 0.712 RESID 58 (G): H 8.306 8.306 7.924 0.382 RESID 59 (M): N 120.024 120.024 116.834 3.190 RESID 59 (M): HA 4.416 4.416 4.870 -0.454 RESID 59 (M): CA 56.597 56.597 54.583 2.014 RESID 59 (M): CB 34.328 34.328 34.393 -0.065 RESID 59 (M): H 7.686 7.686 7.302 0.384 RESID 60 (S): N 122.795 122.795 114.400 8.395 RESID 60 (S): HA 4.601 4.601 4.797 -0.196 RESID 60 (S): CA 57.598 57.598 55.056 2.542 RESID 60 (S): CB 62.511 62.511 65.042 -2.531 RESID 60 (S): H 9.088 9.088 8.299 0.789 RESID 61 (P): HA 4.215 4.215 4.483 -0.268 RESID 61 (P): CA 66.622 66.622 64.269 2.353 RESID 61 (P): CB 31.961 31.961 31.860 0.101 RESID 62 (N): N 113.170 113.170 116.936 -3.766 RESID 62 (N): HA 4.377 4.377 4.653 -0.276 RESID 62 (N): CA 56.416 56.416 54.907 1.509 RESID 62 (N): CB 38.004 38.004 39.926 -1.922 RESID 62 (N): H 8.389 8.389 8.402 -0.013 RESID 63 (E): N 120.222 120.222 120.493 -0.271 RESID 63 (E): HA 3.752 3.752 4.145 -0.393 RESID 63 (E): CA 59.668 59.668 58.427 1.241 RESID 63 (E): CB 37.837 37.837 29.143 8.694 RESID 63 (E): H 7.428 7.428 7.628 -0.200 RESID 64 (A): N 120.568 120.568 122.201 -1.633 RESID 64 (A): HA 4.076 4.076 4.059 0.017 RESID 64 (A): CA 54.820 54.820 55.394 -0.574 RESID 64 (A): CB 18.342 18.342 18.516 -0.174 RESID 64 (A): H 8.640 8.640 7.832 0.808 RESID 65 (K): N 115.104 115.104 116.722 -1.618 RESID 65 (K): HA 3.623 3.623 3.996 -0.373 RESID 65 (K): CA 60.876 60.876 59.175 1.701 RESID 65 (K): CB 32.852 32.852 32.180 0.672 RESID 65 (K): H 7.472 7.472 8.247 -0.775 RESID 66 (V): N 116.911 116.911 119.203 -2.292 RESID 66 (V): HA 3.551 3.551 3.981 -0.430 RESID 66 (V): CA 67.304 67.304 64.389 2.915 RESID 66 (V): CB 31.543 31.543 32.001 -0.458 RESID 66 (V): H 7.045 7.045 7.260 -0.215 RESID 67 (E): N 120.755 120.755 119.858 0.897 RESID 67 (E): HA 4.042 4.042 4.139 -0.097 RESID 67 (E): CA 58.409 58.409 59.949 -1.540 RESID 67 (E): CB 32.935 32.935 29.829 3.106 RESID 67 (E): H 8.439 8.439 8.554 -0.115 RESID 68 (V): N 119.280 119.280 116.307 2.973 RESID 68 (V): HA 3.355 3.355 3.620 -0.265 RESID 68 (V): CA 67.433 67.433 65.995 1.438 RESID 68 (V): CB 30.652 30.652 31.339 -0.687 RESID 68 (V): H 8.473 8.473 8.070 0.403 RESID 69 (L): N 117.578 117.578 119.117 -1.539 RESID 69 (L): HA 3.958 3.958 4.025 -0.067 RESID 69 (L): CA 58.357 58.357 57.368 0.989 RESID 69 (L): CB 42.098 42.098 41.417 0.681 RESID 69 (L): H 7.292 7.292 7.590 -0.298 RESID 70 (L): N 118.482 118.482 118.851 -0.369 RESID 70 (L): HA 3.981 3.981 3.963 0.018 RESID 70 (L): CA 58.374 58.374 58.275 0.099 RESID 70 (L): CB 42.181 42.181 41.776 0.405 RESID 70 (L): H 8.237 8.237 7.579 0.658 RESID 71 (E): N 123.582 123.582 119.971 3.611 RESID 71 (E): HA 3.724 3.724 3.950 -0.226 RESID 71 (E): CA 61.083 61.083 59.609 1.474 RESID 71 (E): CB 37.308 37.308 29.639 7.669 RESID 71 (E): H 8.915 8.915 7.714 1.201 RESID 72 (A): N 123.321 123.321 122.198 1.123 RESID 72 (A): HA 4.064 4.064 4.162 -0.098 RESID 72 (A): CA 55.700 55.700 55.358 0.342 RESID 72 (A): CB 17.841 17.841 18.458 -0.617 RESID 72 (A): H 8.994 8.994 7.979 1.015 RESID 73 (L): N 118.574 118.574 118.902 -0.328 RESID 73 (L): HA 3.958 3.958 4.030 -0.072 RESID 73 (L): CA 58.236 58.236 57.539 0.697 RESID 73 (L): CB 42.348 42.348 41.988 0.360 RESID 73 (L): H 8.544 8.544 7.409 1.135 RESID 74 (T): N 115.785 115.785 115.981 -0.196 RESID 74 (T): HA 3.578 3.578 3.856 -0.278 RESID 74 (T): CA 68.727 68.727 67.343 1.384 RESID 74 (T): CB 67.691 67.691 68.546 -0.855 RESID 74 (T): H 8.137 8.137 8.208 -0.071 RESID 75 (A): N 123.543 123.543 122.812 0.731 RESID 75 (A): HA 3.696 3.696 4.051 -0.355 RESID 75 (A): CA 55.562 55.562 55.098 0.464 RESID 75 (A): CB 19.373 19.373 18.299 1.074 RESID 75 (A): H 8.585 8.585 7.742 0.843 RESID 76 (A): N 118.729 118.729 120.921 -2.192 RESID 76 (A): HA 3.774 3.774 4.040 -0.266 RESID 76 (A): CA 55.441 55.441 54.368 1.073 RESID 76 (A): CB 18.148 18.148 18.660 -0.512 RESID 76 (A): H 8.199 8.199 7.217 0.982 RESID 77 (L): N 117.321 117.321 119.211 -1.890 RESID 77 (L): HA 3.875 3.875 3.838 0.037 RESID 77 (L): CA 58.202 58.202 57.730 0.472 RESID 77 (L): CB 40.622 40.622 41.768 -1.146 RESID 77 (L): H 8.265 8.265 8.779 -0.514 RESID 78 (Q): N 121.687 121.687 117.939 3.748 RESID 78 (Q): HA 3.813 3.813 4.063 -0.250 RESID 78 (Q): CA 58.633 58.633 58.179 0.454 RESID 78 (Q): CB 32.439 32.439 28.086 4.353 RESID 78 (Q): H 8.776 8.776 8.136 0.640 RESID 79 (L): N 120.042 120.042 120.152 -0.110 RESID 79 (L): HA 4.008 4.008 4.179 -0.171 RESID 79 (L): CA 57.736 57.736 57.435 0.301 RESID 79 (L): CB 42.543 42.543 42.168 0.375 RESID 79 (L): H 7.990 7.990 7.328 0.662 RESID 80 (L): N 122.157 122.157 120.423 1.734 RESID 80 (L): HA 3.824 3.824 4.027 -0.203 RESID 80 (L): CA 58.089 58.089 57.330 0.759 RESID 80 (L): CB 42.404 42.404 40.174 2.230 RESID 80 (L): H 8.454 8.454 8.623 -0.169 RESID 81 (S): N 114.179 114.179 112.875 1.304 RESID 81 (S): HA 3.897 3.897 4.221 -0.324 RESID 81 (S): CA 61.756 61.756 60.659 1.097 RESID 81 (S): CB 63.486 63.486 62.849 0.637 RESID 81 (S): H 8.006 8.006 8.068 -0.062 RESID 82 (S): N 113.392 113.392 114.576 -1.184 RESID 82 (S): HA 4.718 4.718 4.684 0.034 RESID 82 (S): CA 57.718 57.718 57.978 -0.260 RESID 82 (S): CB 64.377 64.377 64.026 0.351 RESID 82 (S): H 7.160 7.160 7.918 -0.758 RESID 83 (S): N 117.607 117.607 116.813 0.794 RESID 83 (S): HA 4.885 4.885 4.714 0.171 RESID 83 (S): CA 59.263 59.263 58.112 1.151 RESID 83 (S): CB 65.352 65.352 65.405 -0.053 RESID 83 (S): H 7.369 7.369 7.798 -0.429 RESID 84 (T): N 117.656 117.656 114.485 3.171 RESID 84 (T): HA 4.545 4.545 4.423 0.122 RESID 84 (T): CA 62.006 62.006 62.253 -0.247 RESID 84 (T): CB 69.724 69.724 69.230 0.494 RESID 84 (T): H 8.488 8.488 8.264 0.224 RESID 85 (L): N 130.429 130.429 119.318 11.111 RESID 85 (L): HA 4.288 4.288 4.110 0.178 RESID 85 (L): CA 56.295 56.295 55.278 1.017 RESID 85 (L): CB 42.390 42.390 40.436 1.954 RESID 85 (L): H 8.878 8.878 7.665 1.213 RESID 86 (G): N 112.150 112.150 107.078 5.072 RESID 86 (G): CA 43.802 43.802 45.605 -1.803 RESID 86 (G): H 7.901 7.901 8.883 -0.982 RESID 87 (A): N 122.559 122.559 122.420 0.139 RESID 87 (A): HA 4.284 4.284 4.478 -0.194 RESID 87 (A): CA 51.955 51.955 52.104 -0.149 RESID 87 (A): CB 19.345 19.345 19.711 -0.366 RESID 87 (A): H 8.113 8.113 7.594 0.519 RESID 88 (V): N 122.375 122.375 117.905 4.470 RESID 88 (V): HA 3.807 3.807 4.281 -0.474 RESID 88 (V): CA 62.964 62.964 62.682 0.282 RESID 88 (V): CB 32.629 32.629 32.778 -0.149 RESID 88 (V): H 8.447 8.447 8.326 0.121 RESID 89 (D): N 127.408 127.408 119.705 7.703 RESID 89 (D): HA 4.858 4.858 4.490 0.368 RESID 89 (D): CA 52.602 52.602 54.764 -2.162 RESID 89 (D): CB 40.817 40.817 40.106 0.711 RESID 89 (D): H 8.570 8.570 8.437 0.133 RESID 90 (T): N 116.481 116.481 109.675 6.806 RESID 90 (T): HA 3.953 3.953 4.113 -0.160 RESID 90 (T): CA 63.879 63.879 64.112 -0.233 RESID 90 (T): CB 68.833 68.833 69.099 -0.266 RESID 90 (T): H 8.539 8.539 8.278 0.261 RESID 91 (T): N 114.681 114.681 116.373 -1.692 RESID 91 (T): HA 4.182 4.182 4.258 -0.076 RESID 91 (T): CA 64.750 64.750 64.609 0.142 RESID 91 (T): CB 69.055 69.055 68.812 0.243 RESID 91 (T): H 8.335 8.335 7.907 0.428 RESID 92 (S): N 114.236 114.236 117.249 -3.013 RESID 92 (S): HA 4.668 4.668 4.544 0.124 RESID 92 (S): CA 58.460 58.460 58.673 -0.213 RESID 92 (S): CB 64.433 64.433 63.248 1.185 RESID 92 (S): H 7.642 7.642 7.554 0.088 RESID 93 (I): N 122.128 122.128 123.248 -1.120 RESID 93 (I): HA 3.813 3.813 3.777 0.036 RESID 93 (I): CA 65.130 65.130 65.091 0.038 RESID 93 (I): CB 38.199 38.199 37.212 0.987 RESID 93 (I): H 7.276 7.276 7.153 0.123 RESID 94 (G): N 108.426 108.426 107.015 1.411 RESID 94 (G): CA 46.999 46.999 47.237 -0.238 RESID 94 (G): H 8.756 8.756 8.613 0.143 RESID 95 (L): N 123.674 123.674 122.683 0.991 RESID 95 (L): HA 4.282 4.282 4.151 0.131 RESID 95 (L): CA 58.029 58.029 57.702 0.327 RESID 95 (L): CB 41.262 41.262 41.577 -0.315 RESID 95 (L): H 7.568 7.568 7.583 -0.015 RESID 96 (T): N 119.717 119.717 116.550 3.167 RESID 96 (T): HA 3.837 3.837 3.913 -0.076 RESID 96 (T): CA 66.683 66.683 67.523 -0.840 RESID 96 (T): CB 67.969 67.969 68.561 -0.592 RESID 96 (T): H 8.430 8.430 8.505 -0.075 RESID 97 (S): N 117.285 117.285 116.872 0.413 RESID 97 (S): HA 4.094 4.094 4.104 -0.010 RESID 97 (S): CA 62.507 62.507 61.739 0.768 RESID 97 (S): CB 62.845 62.845 62.948 -0.103 RESID 97 (S): H 9.000 9.000 8.820 0.180 RESID 98 (N): N 121.846 121.846 119.665 2.181 RESID 98 (N): HA 4.388 4.388 4.640 -0.252 RESID 98 (N): CA 56.882 56.882 55.431 1.451 RESID 98 (N): CB 38.834 38.834 38.702 0.132 RESID 98 (N): H 7.939 7.939 7.752 0.187 RESID 99 (S): N 117.585 117.585 117.140 0.445 RESID 99 (S): HA 4.204 4.204 4.273 -0.069 RESID 99 (S): CA 62.886 62.886 62.789 0.097 RESID 99 (S): CB 62.984 62.984 63.424 -0.440 RESID 99 (S): H 8.370 8.370 8.148 0.222 RESID 100 (V): N 121.524 121.524 119.284 2.240 RESID 100 (V): HA 3.551 3.551 3.894 -0.343 RESID 100 (V): CA 67.951 67.951 67.156 0.795 RESID 100 (V): CB 31.654 31.654 31.477 0.177 RESID 100 (V): H 8.565 8.565 8.536 0.029 RESID 101 (S): N 113.005 113.005 115.766 -2.761 RESID 101 (S): HA 3.875 3.875 4.126 -0.251 RESID 101 (S): CA 62.326 62.326 61.760 0.566 RESID 101 (S): CB 63.263 63.263 62.769 0.494 RESID 101 (S): H 8.272 8.272 7.784 0.488 RESID 102 (K): N 119.357 119.357 121.158 -1.801 RESID 102 (K): HA 4.020 4.020 4.119 -0.099 RESID 102 (K): CA 59.599 59.599 59.046 0.553 RESID 102 (K): CB 33.143 33.143 32.448 0.695 RESID 102 (K): H 7.953 7.953 7.685 0.268 RESID 103 (A): N 120.882 120.882 122.939 -2.057 RESID 103 (A): HA 4.243 4.243 3.979 0.264 RESID 103 (A): CA 54.587 54.587 54.909 -0.322 RESID 103 (A): CB 20.626 20.626 18.253 2.373 RESID 103 (A): H 8.049 8.049 8.295 -0.246 RESID 104 (V): N 116.191 116.191 118.781 -2.590 RESID 104 (V): HA 3.249 3.249 3.411 -0.162 RESID 104 (V): CA 67.114 67.114 66.640 0.474 RESID 104 (V): CB 31.014 31.014 31.673 -0.659 RESID 104 (V): H 8.572 8.572 8.244 0.328 RESID 105 (A): N 121.884 121.884 120.486 1.398 RESID 105 (A): HA 3.891 3.891 4.213 -0.322 RESID 105 (A): CA 55.303 55.303 54.395 0.908 RESID 105 (A): CB 18.482 18.482 18.351 0.131 RESID 105 (A): H 8.347 8.347 7.691 0.656 RESID 106 (Q): N 113.657 113.657 118.731 -5.074 RESID 106 (Q): HA 4.031 4.031 4.133 -0.102 RESID 106 (Q): CA 58.348 58.348 57.498 0.850 RESID 106 (Q): CB 35.247 35.247 29.125 6.122 RESID 106 (Q): H 7.838 7.838 8.008 -0.170 RESID 107 (A): N 117.818 117.818 120.704 -2.886 RESID 107 (A): HA 4.254 4.254 4.317 -0.063 RESID 107 (A): CA 54.155 54.155 53.750 0.405 RESID 107 (A): CB 22.158 22.158 19.476 2.683 RESID 107 (A): H 8.145 8.145 7.821 0.324 RESID 108 (L): N 113.428 113.428 118.543 -5.115 RESID 108 (L): HA 4.422 4.422 4.204 0.218 RESID 108 (L): CA 54.405 54.405 55.933 -1.528 RESID 108 (L): CB 42.655 42.655 42.348 0.307 RESID 108 (L): H 8.341 8.341 7.984 0.357 N HA C CA CB H RESID 3 (F): 0.493 -0.259 ----- 1.864 -0.007 -0.438 RESID 4 (G): -1.371 ----- ----- 0.361 ----- 0.289 RESID 5 (L): 1.935 -0.144 ----- 0.233 0.119 0.231 RESID 6 (V): 4.075 -0.178 ----- 0.330 0.703 0.071 RESID 7 (L): 2.569 0.035 ----- 0.635 0.415 0.647 RESID 8 (N): -0.183 0.034 ----- -0.285 -0.412 0.046 RESID 9 (S): -0.296 0.089 ----- -0.300 0.546 -0.528 RESID 10 (P): ----- -0.020 ----- 0.229 -0.028 ----- RESID 11 (N): 0.442 0.207 ----- 0.819 2.444 0.205 RESID 12 (G): 13.616 ----- ----- -1.403 ----- -0.310 RESID 13 (L): 4.688 -0.764 ----- 2.626 1.462 0.877 RESID 14 (R): -5.689 0.123 ----- -0.665 -0.263 -0.101 RESID 15 (S): 4.554 0.011 ----- 0.235 1.165 0.548 RESID 16 (P): ----- 0.057 ----- 0.372 -0.168 ----- RESID 17 (Q): -0.130 0.029 ----- 0.539 0.618 -0.124 RESID 18 (A): -0.028 -0.210 ----- 0.574 0.957 0.253 RESID 19 (K): -2.341 -0.261 ----- 1.404 -0.653 -0.104 RESID 20 (A): -2.072 0.140 ----- -0.031 -0.185 -0.198 RESID 21 (R): -0.610 0.022 ----- 1.318 1.730 -0.034 RESID 22 (I): 2.498 -0.153 ----- 0.583 0.475 1.038 RESID 23 (N): 1.048 -0.015 ----- 0.271 0.557 0.454 RESID 24 (N): -1.072 -0.010 ----- 0.730 -0.077 0.296 RESID 25 (L): 1.454 0.010 ----- -0.389 1.142 0.528 RESID 26 (A): 2.971 -0.296 ----- 0.857 -1.344 0.591 RESID 27 (S): 1.436 -0.203 ----- 2.019 -1.117 0.636 RESID 28 (A): -0.812 0.143 ----- 0.084 -0.735 -0.023 RESID 29 (L): 0.052 -0.049 ----- -0.185 1.060 0.247 RESID 30 (S): 0.377 0.048 ----- 1.202 0.162 -0.043 RESID 31 (T): -6.522 0.256 ----- -1.951 0.260 -0.323 RESID 32 (A): 0.135 0.092 ----- -0.503 0.945 0.421 RESID 33 (V): 3.809 0.140 ----- 0.304 -0.246 -0.155 RESID 34 (G): 2.067 ----- ----- -0.266 ----- -0.006 RESID 35 (R): -0.360 0.118 ----- 0.718 -0.017 0.193 RESID 36 (N): -1.933 0.093 ----- 0.795 0.341 0.632 RESID 37 (G): -1.525 ----- ----- -1.204 ----- -0.001 RESID 38 (V): 0.804 0.037 ----- -0.589 -0.541 0.800 RESID 39 (D): -1.856 -0.178 ----- 0.811 0.456 1.362 RESID 40 (V): 3.277 -0.308 ----- 1.468 0.711 0.384 RESID 41 (N): 4.311 0.077 ----- 0.382 -0.185 0.212 RESID 42 (A): 1.584 -0.052 ----- 0.263 0.264 0.865 RESID 43 (F): -0.611 0.270 ----- -0.928 0.614 -0.201 RESID 44 (T): 2.457 0.601 ----- 2.730 -0.099 0.121 RESID 45 (S): -0.851 -0.068 ----- 0.172 -0.285 0.294 RESID 46 (G): -0.431 ----- ----- 0.369 ----- 0.186 RESID 47 (L): 0.383 -0.179 ----- 1.145 1.044 0.833 RESID 48 (R): -0.338 -0.081 ----- 0.327 0.537 0.271 RESID 49 (A): 1.907 -0.115 ----- 0.271 -0.092 0.470 RESID 50 (T): -0.651 -0.413 ----- 1.536 0.030 0.001 RESID 51 (L): -2.128 -0.358 ----- 0.559 1.208 -0.766 RESID 52 (S): 1.106 0.016 ----- 0.544 0.091 0.547 RESID 53 (N): -0.202 0.108 ----- -0.171 0.608 0.018 RESID 54 (L): -0.569 -0.035 ----- -0.058 0.982 -0.812 RESID 55 (G): 3.377 ----- ----- 1.211 ----- -0.036 RESID 56 (D): 3.287 -0.057 ----- 1.708 -0.794 0.715 RESID 57 (S): -0.830 -0.173 ----- 0.055 0.697 -0.089 RESID 58 (G): 2.566 ----- ----- 0.712 ----- 0.382 RESID 59 (M): 3.190 -0.454 ----- 2.014 -0.065 0.384 RESID 60 (S): 8.395 -0.196 ----- 2.542 -2.531 0.789 RESID 61 (P): ----- -0.268 ----- 2.353 0.101 ----- RESID 62 (N): -3.766 -0.276 ----- 1.509 -1.922 -0.013 RESID 63 (E): -0.271 -0.393 ----- 1.241 8.694 -0.200 RESID 64 (A): -1.633 0.017 ----- -0.574 -0.174 0.808 RESID 65 (K): -1.618 -0.373 ----- 1.701 0.672 -0.775 RESID 66 (V): -2.292 -0.430 ----- 2.915 -0.458 -0.215 RESID 67 (E): 0.897 -0.097 ----- -1.540 3.106 -0.115 RESID 68 (V): 2.973 -0.265 ----- 1.438 -0.687 0.403 RESID 69 (L): -1.539 -0.067 ----- 0.989 0.681 -0.298 RESID 70 (L): -0.369 0.018 ----- 0.099 0.405 0.658 RESID 71 (E): 3.611 -0.226 ----- 1.474 7.669 1.201 RESID 72 (A): 1.123 -0.098 ----- 0.342 -0.617 1.015 RESID 73 (L): -0.328 -0.072 ----- 0.697 0.360 1.135 RESID 74 (T): -0.196 -0.278 ----- 1.384 -0.855 -0.071 RESID 75 (A): 0.731 -0.355 ----- 0.464 1.074 0.843 RESID 76 (A): -2.192 -0.266 ----- 1.073 -0.512 0.982 RESID 77 (L): -1.890 0.037 ----- 0.472 -1.146 -0.514 RESID 78 (Q): 3.748 -0.250 ----- 0.454 4.353 0.640 RESID 79 (L): -0.110 -0.171 ----- 0.301 0.375 0.662 RESID 80 (L): 1.734 -0.203 ----- 0.759 2.230 -0.169 RESID 81 (S): 1.304 -0.324 ----- 1.097 0.637 -0.062 RESID 82 (S): -1.184 0.034 ----- -0.260 0.351 -0.758 RESID 83 (S): 0.794 0.171 ----- 1.151 -0.053 -0.429 RESID 84 (T): 3.171 0.122 ----- -0.247 0.494 0.224 RESID 85 (L): 11.111 0.178 ----- 1.017 1.954 1.213 RESID 86 (G): 5.072 ----- ----- -1.803 ----- -0.982 RESID 87 (A): 0.139 -0.194 ----- -0.149 -0.366 0.519 RESID 88 (V): 4.470 -0.474 ----- 0.282 -0.149 0.121 RESID 89 (D): 7.703 0.368 ----- -2.162 0.711 0.133 RESID 90 (T): 6.806 -0.160 ----- -0.233 -0.266 0.261 RESID 91 (T): -1.692 -0.076 ----- 0.142 0.243 0.428 RESID 92 (S): -3.013 0.124 ----- -0.213 1.185 0.088 RESID 93 (I): -1.120 0.036 ----- 0.038 0.987 0.123 RESID 94 (G): 1.411 ----- ----- -0.238 ----- 0.143 RESID 95 (L): 0.991 0.131 ----- 0.327 -0.315 -0.015 RESID 96 (T): 3.167 -0.076 ----- -0.840 -0.592 -0.075 RESID 97 (S): 0.413 -0.010 ----- 0.768 -0.103 0.180 RESID 98 (N): 2.181 -0.252 ----- 1.451 0.132 0.187 RESID 99 (S): 0.445 -0.069 ----- 0.097 -0.440 0.222 RESID 100 (V): 2.240 -0.343 ----- 0.795 0.177 0.029 RESID 101 (S): -2.761 -0.251 ----- 0.566 0.494 0.488 RESID 102 (K): -1.801 -0.099 ----- 0.553 0.695 0.268 RESID 103 (A): -2.057 0.264 ----- -0.322 2.373 -0.246 RESID 104 (V): -2.590 -0.162 ----- 0.474 -0.659 0.328 RESID 105 (A): 1.398 -0.322 ----- 0.908 0.131 0.656 RESID 106 (Q): -5.074 -0.102 ----- 0.850 6.122 -0.170 RESID 107 (A): -2.886 -0.063 ----- 0.405 2.683 0.324 RESID 108 (L): -5.115 0.218 ----- -1.528 0.307 0.357 DATA CS_STAT_INFO N RMS: 3.163 ppm Count: 104 Average Difference: -0.715 +/- 3.096 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 115 Average Difference: 0.063 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 107 Average Difference: -0.467 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.673 ppm Count: 98 Average Difference: -0.532 +/- 1.595 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 104 Average Difference: -0.219 +/- 0.466 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 116.411 0.701 RESID 2 (S): HA 4.500 4.500 4.261 0.239 RESID 2 (S): CA 58.547 58.547 58.041 0.506 RESID 2 (S): CB 63.820 63.820 64.358 -0.538 RESID 2 (S): H 8.748 8.748 8.103 0.645 RESID 3 (F): N 123.783 123.783 123.830 -0.047 RESID 3 (F): HA 4.221 4.221 4.470 -0.249 RESID 3 (F): CA 61.091 61.091 59.446 1.645 RESID 3 (F): CB 38.867 38.867 38.967 -0.100 RESID 3 (F): H 8.398 8.398 8.887 -0.489 RESID 4 (G): N 106.435 106.435 107.928 -1.493 RESID 4 (G): CA 47.219 47.219 46.736 0.483 RESID 4 (G): H 8.699 8.699 8.437 0.262 RESID 5 (L): N 121.041 121.041 119.974 1.067 RESID 5 (L): HA 4.131 4.131 4.299 -0.168 RESID 5 (L): CA 57.606 57.606 57.505 0.101 RESID 5 (L): CB 41.791 41.791 41.588 0.203 RESID 5 (L): H 7.590 7.590 7.751 -0.161 RESID 6 (V): N 118.980 118.980 114.990 3.990 RESID 6 (V): HA 3.701 3.701 3.982 -0.281 RESID 6 (V): CA 65.768 65.768 65.423 0.345 RESID 6 (V): CB 32.323 32.323 31.634 0.689 RESID 6 (V): H 7.630 7.630 7.625 0.005 RESID 7 (L): N 120.127 120.127 118.029 2.098 RESID 7 (L): HA 4.260 4.260 4.258 0.002 RESID 7 (L): CA 57.071 57.071 56.662 0.409 RESID 7 (L): CB 41.791 41.791 41.602 0.189 RESID 7 (L): H 8.171 8.171 7.640 0.531 RESID 8 (N): N 114.592 114.592 115.507 -0.915 RESID 8 (N): HA 4.824 4.824 4.763 0.061 RESID 8 (N): CA 52.723 52.723 52.916 -0.193 RESID 8 (N): CB 39.341 39.341 39.915 -0.574 RESID 8 (N): H 7.602 7.602 7.587 0.015 RESID 9 (S): N 116.029 116.029 117.025 -0.996 RESID 9 (S): HA 4.690 4.690 4.474 0.216 RESID 9 (S): CA 56.675 56.675 58.178 -1.502 RESID 9 (S): CB 64.210 64.210 63.589 0.621 RESID 9 (S): H 7.186 7.186 7.697 -0.511 RESID 10 (P): HA 4.439 4.439 4.464 -0.025 RESID 10 (P): CA 64.707 64.707 64.589 0.118 RESID 10 (P): CB 32.044 32.044 32.078 -0.034 RESID 11 (N): N 114.702 114.702 113.243 1.459 RESID 11 (N): HA 5.059 5.059 4.836 0.223 RESID 11 (N): CA 52.766 52.766 52.145 0.621 RESID 11 (N): CB 40.287 40.287 38.191 2.096 RESID 11 (N): H 8.150 8.150 7.984 0.166 RESID 12 (G): N 122.938 122.938 109.866 13.072 RESID 12 (G): CA 44.121 44.121 46.053 -1.932 RESID 12 (G): H 7.324 7.324 7.614 -0.290 RESID 13 (L): N 124.662 124.662 119.709 4.953 RESID 13 (L): HA 3.729 3.729 4.555 -0.826 RESID 13 (L): CA 58.020 58.020 55.004 3.016 RESID 13 (L): CB 43.685 43.685 42.457 1.228 RESID 13 (L): H 9.253 9.253 8.183 1.070 RESID 14 (R): N 113.071 113.071 118.578 -5.507 RESID 14 (R): HA 4.288 4.288 4.188 0.100 RESID 14 (R): CA 56.390 56.390 56.918 -0.528 RESID 14 (R): CB 30.039 30.039 30.515 -0.476 RESID 14 (R): H 8.168 8.168 7.616 0.552 RESID 15 (S): N 118.055 118.055 114.520 3.535 RESID 15 (S): HA 4.690 4.690 4.742 -0.052 RESID 15 (S): CA 57.520 57.520 56.526 0.994 RESID 15 (S): CB 65.463 65.463 64.489 0.974 RESID 15 (S): H 8.264 8.264 7.732 0.532 RESID 16 (P): HA 4.377 4.377 4.271 0.106 RESID 16 (P): CA 65.354 65.354 64.997 0.357 RESID 16 (P): CB 31.766 31.766 32.054 -0.288 RESID 17 (Q): N 117.374 117.374 117.441 -0.067 RESID 17 (Q): HA 4.115 4.115 4.032 0.083 RESID 17 (Q): CA 59.271 59.271 58.775 0.496 RESID 17 (Q): CB 27.894 27.894 27.147 0.747 RESID 17 (Q): H 8.661 8.661 8.835 -0.174 RESID 18 (A): N 122.904 122.904 122.328 0.576 RESID 18 (A): HA 3.869 3.869 4.318 -0.449 RESID 18 (A): CA 55.389 55.389 54.627 0.762 RESID 18 (A): CB 19.317 19.317 18.503 0.814 RESID 18 (A): H 7.785 7.785 7.602 0.183 RESID 19 (K): N 116.947 116.947 119.464 -2.517 RESID 19 (K): HA 3.752 3.752 4.042 -0.290 RESID 19 (K): CA 60.730 60.730 59.069 1.661 RESID 19 (K): CB 31.599 31.599 32.035 -0.436 RESID 19 (K): H 7.410 7.410 7.393 0.017 RESID 20 (A): N 119.887 119.887 121.918 -2.031 RESID 20 (A): HA 4.171 4.171 4.007 0.164 RESID 20 (A): CA 55.009 55.009 55.084 -0.075 RESID 20 (A): CB 18.287 18.287 18.419 -0.132 RESID 20 (A): H 7.362 7.362 7.658 -0.296 RESID 21 (R): N 118.182 118.182 118.765 -0.583 RESID 21 (R): HA 4.048 4.048 4.019 0.029 RESID 21 (R): CA 60.592 60.592 59.159 1.433 RESID 21 (R): CB 32.016 32.016 30.287 1.729 RESID 21 (R): H 7.502 7.502 7.487 0.015 RESID 22 (I): N 122.484 122.484 120.003 2.481 RESID 22 (I): HA 3.545 3.545 3.635 -0.090 RESID 22 (I): CA 66.010 66.010 65.363 0.647 RESID 22 (I): CB 38.004 38.004 37.550 0.454 RESID 22 (I): H 9.258 9.258 8.091 1.167 RESID 23 (N): N 119.721 119.721 118.556 1.165 RESID 23 (N): HA 4.277 4.277 4.328 -0.051 RESID 23 (N): CA 57.158 57.158 56.997 0.161 RESID 23 (N): CB 38.951 38.951 38.181 0.770 RESID 23 (N): H 8.395 8.395 8.047 0.348 RESID 24 (N): N 117.554 117.554 117.688 -0.134 RESID 24 (N): HA 4.495 4.495 4.482 0.013 RESID 24 (N): CA 56.459 56.459 55.555 0.904 RESID 24 (N): CB 37.954 37.954 37.799 0.155 RESID 24 (N): H 8.002 8.002 7.697 0.305 RESID 25 (L): N 123.367 123.367 121.977 1.390 RESID 25 (L): HA 4.154 4.154 4.039 0.115 RESID 25 (L): CA 57.917 57.917 58.359 -0.442 RESID 25 (L): CB 42.933 42.933 41.840 1.093 RESID 25 (L): H 8.235 8.235 7.514 0.721 RESID 26 (A): N 123.137 123.137 119.965 3.172 RESID 26 (A): HA 3.869 3.869 4.073 -0.204 RESID 26 (A): CA 55.708 55.708 54.764 0.945 RESID 26 (A): CB 16.950 16.950 18.144 -1.194 RESID 26 (A): H 9.068 9.068 8.420 0.648 RESID 27 (S): N 113.809 113.809 113.223 0.586 RESID 27 (S): HA 4.182 4.182 4.409 -0.227 RESID 27 (S): CA 62.075 62.075 60.153 1.922 RESID 27 (S): CB 62.929 62.929 63.963 -1.034 RESID 27 (S): H 8.004 8.004 7.422 0.582 RESID 28 (A): N 124.782 124.782 125.633 -0.851 RESID 28 (A): HA 4.204 4.204 4.042 0.162 RESID 28 (A): CA 55.260 55.260 55.135 0.125 RESID 28 (A): CB 17.702 17.702 18.381 -0.679 RESID 28 (A): H 7.970 7.970 7.695 0.275 RESID 29 (L): N 117.907 117.907 117.568 0.339 RESID 29 (L): HA 3.824 3.824 3.952 -0.128 RESID 29 (L): CA 57.995 57.995 58.110 -0.115 RESID 29 (L): CB 42.526 42.526 41.416 1.109 RESID 29 (L): H 8.960 8.960 8.724 0.236 RESID 30 (S): N 112.859 112.859 112.585 0.274 RESID 30 (S): HA 4.076 4.076 4.134 -0.058 RESID 30 (S): CA 61.998 61.998 60.928 1.069 RESID 30 (S): CB 63.012 63.012 62.946 0.066 RESID 30 (S): H 7.951 7.951 7.933 0.018 RESID 31 (T): N 109.820 109.820 115.951 -6.131 RESID 31 (T): HA 4.472 4.472 4.265 0.207 RESID 31 (T): CA 62.731 62.731 64.583 -1.852 RESID 31 (T): CB 69.362 69.362 69.213 0.149 RESID 31 (T): H 7.164 7.164 7.485 -0.321 RESID 32 (A): N 122.926 122.926 122.941 -0.015 RESID 32 (A): HA 4.427 4.427 4.349 0.078 RESID 32 (A): CA 53.085 53.085 53.584 -0.499 RESID 32 (A): CB 20.626 20.626 19.667 0.959 RESID 32 (A): H 7.997 7.997 7.652 0.345 RESID 33 (V): N 116.339 116.339 118.135 -1.796 RESID 33 (V): HA 4.461 4.461 4.130 0.331 RESID 33 (V): CA 61.601 61.601 63.218 -1.617 RESID 33 (V): CB 32.629 32.629 31.998 0.631 RESID 33 (V): H 7.550 7.550 8.136 -0.586 RESID 34 (G): N 113.114 113.114 113.400 -0.286 RESID 34 (G): CA 45.269 45.269 45.749 -0.480 RESID 34 (G): H 7.886 7.886 8.546 -0.660 RESID 35 (R): N 120.709 120.709 120.422 0.287 RESID 35 (R): HA 4.383 4.383 4.326 0.057 RESID 35 (R): CA 57.900 57.900 57.066 0.834 RESID 35 (R): CB 29.872 29.872 29.697 0.175 RESID 35 (R): H 8.773 8.773 8.472 0.301 RESID 36 (N): N 114.578 114.578 116.728 -2.150 RESID 36 (N): HA 4.824 4.824 4.736 0.088 RESID 36 (N): CA 53.094 53.094 52.325 0.769 RESID 36 (N): CB 38.617 38.617 38.299 0.318 RESID 36 (N): H 8.628 8.628 8.006 0.622 RESID 37 (G): N 108.462 108.462 108.979 -0.517 RESID 37 (G): CA 44.717 44.717 45.949 -1.232 RESID 37 (G): H 7.880 7.880 8.133 -0.253 RESID 38 (V): N 121.761 121.761 119.569 2.192 RESID 38 (V): HA 4.377 4.377 4.253 0.123 RESID 38 (V): CA 61.066 61.066 61.712 -0.646 RESID 38 (V): CB 33.771 33.771 33.862 -0.091 RESID 38 (V): H 8.565 8.565 7.630 0.935 RESID 39 (D): N 127.585 127.585 127.614 -0.029 RESID 39 (D): HA 4.651 4.651 4.865 -0.214 RESID 39 (D): CA 53.845 53.845 52.934 0.911 RESID 39 (D): CB 41.429 41.429 40.922 0.507 RESID 39 (D): H 9.007 9.007 8.590 0.417 RESID 40 (V): N 129.021 129.021 125.269 3.752 RESID 40 (V): HA 3.495 3.495 3.721 -0.226 RESID 40 (V): CA 67.399 67.399 65.296 2.103 RESID 40 (V): CB 32.351 32.351 31.576 0.775 RESID 40 (V): H 8.632 8.632 8.376 0.256 RESID 41 (N): N 122.301 122.301 118.466 3.835 RESID 41 (N): HA 4.450 4.450 4.462 -0.012 RESID 41 (N): CA 57.011 57.011 56.778 0.233 RESID 41 (N): CB 37.837 37.837 38.362 -0.525 RESID 41 (N): H 8.673 8.673 8.380 0.293 RESID 42 (A): N 124.313 124.313 121.610 2.703 RESID 42 (A): HA 4.198 4.198 4.279 -0.081 RESID 42 (A): CA 54.871 54.871 54.230 0.641 RESID 42 (A): CB 18.677 18.677 18.837 -0.160 RESID 42 (A): H 8.420 8.420 7.725 0.695 RESID 43 (F): N 119.198 119.198 119.158 0.040 RESID 43 (F): HA 4.483 4.483 4.202 0.281 RESID 43 (F): CA 58.167 58.167 61.488 -3.321 RESID 43 (F): CB 39.174 39.174 39.358 -0.184 RESID 43 (F): H 8.611 8.611 8.587 0.024 RESID 44 (T): N 116.700 116.700 114.435 2.265 RESID 44 (T): HA 4.349 4.349 4.130 0.219 RESID 44 (T): CA 68.443 68.443 66.100 2.344 RESID 44 (T): CB 68.248 68.248 68.631 -0.383 RESID 44 (T): H 8.881 8.881 8.850 0.031 RESID 45 (S): N 116.018 116.018 116.305 -0.287 RESID 45 (S): HA 4.117 4.117 4.211 -0.094 RESID 45 (S): CA 62.507 62.507 61.458 1.049 RESID 45 (S): CB 62.706 62.706 62.358 0.348 RESID 45 (S): H 8.020 8.020 7.930 0.090 RESID 46 (G): N 108.460 108.460 109.671 -1.211 RESID 46 (G): CA 47.106 47.106 46.441 0.665 RESID 46 (G): H 7.871 7.871 7.488 0.383 RESID 47 (L): N 123.148 123.148 122.442 0.706 RESID 47 (L): HA 3.830 3.830 3.892 -0.062 RESID 47 (L): CA 58.340 58.340 57.490 0.850 RESID 47 (L): CB 42.432 42.432 41.449 0.983 RESID 47 (L): H 8.221 8.221 7.400 0.821 RESID 48 (R): N 118.694 118.694 118.926 -0.232 RESID 48 (R): HA 3.847 3.847 3.977 -0.130 RESID 48 (R): CA 60.238 60.238 59.813 0.425 RESID 48 (R): CB 30.345 30.345 29.785 0.560 RESID 48 (R): H 8.646 8.646 8.190 0.456 RESID 49 (A): N 122.114 122.114 120.756 1.358 RESID 49 (A): HA 4.159 4.159 4.239 -0.080 RESID 49 (A): CA 55.208 55.208 54.920 0.288 RESID 49 (A): CB 18.092 18.092 18.139 -0.047 RESID 49 (A): H 8.078 8.078 7.508 0.570 RESID 50 (T): N 115.708 115.708 116.885 -1.177 RESID 50 (T): HA 3.696 3.696 4.010 -0.314 RESID 50 (T): CA 67.692 67.692 66.869 0.823 RESID 50 (T): CB 68.599 68.599 68.841 -0.242 RESID 50 (T): H 7.577 7.577 7.767 -0.190 RESID 51 (L): N 121.108 121.108 122.831 -1.723 RESID 51 (L): HA 3.791 3.791 4.101 -0.310 RESID 51 (L): CA 58.253 58.253 57.740 0.513 RESID 51 (L): CB 41.986 41.986 40.855 1.131 RESID 51 (L): H 8.014 8.014 8.759 -0.745 RESID 52 (S): N 115.122 115.122 114.155 0.967 RESID 52 (S): HA 4.154 4.154 4.094 0.060 RESID 52 (S): CA 61.765 61.765 61.442 0.323 RESID 52 (S): CB 62.901 62.901 62.819 0.082 RESID 52 (S): H 8.442 8.442 7.904 0.538 RESID 53 (N): N 119.438 119.438 119.958 -0.520 RESID 53 (N): HA 4.640 4.640 4.500 0.140 RESID 53 (N): CA 55.993 55.993 56.241 -0.248 RESID 53 (N): CB 39.508 39.508 38.803 0.705 RESID 53 (N): H 7.705 7.705 7.833 -0.128 RESID 54 (L): N 120.042 120.042 120.770 -0.728 RESID 54 (L): HA 4.193 4.193 4.213 -0.020 RESID 54 (L): CA 57.115 57.115 57.259 -0.144 RESID 54 (L): CB 42.989 42.989 42.092 0.897 RESID 54 (L): H 7.811 7.811 8.634 -0.823 RESID 55 (G): N 109.450 109.450 104.609 4.841 RESID 55 (G): CA 47.676 47.676 46.429 1.246 RESID 55 (G): H 8.074 8.074 8.031 0.043 RESID 56 (D): N 121.016 121.016 118.656 2.360 RESID 56 (D): HA 4.757 4.757 4.849 -0.092 RESID 56 (D): CA 54.811 54.811 53.410 1.401 RESID 56 (D): CB 40.538 40.538 41.373 -0.835 RESID 56 (D): H 8.144 8.144 7.485 0.659 RESID 57 (S): N 113.978 113.978 115.498 -1.520 RESID 57 (S): HA 4.305 4.305 4.493 -0.188 RESID 57 (S): CA 60.031 60.031 59.264 0.766 RESID 57 (S): CB 65.212 65.212 64.427 0.785 RESID 57 (S): H 7.742 7.742 7.891 -0.149 RESID 58 (G): N 110.315 110.315 108.637 1.678 RESID 58 (G): CA 45.690 45.690 44.961 0.729 RESID 58 (G): H 8.306 8.306 7.907 0.399 RESID 59 (M): N 120.024 120.024 117.165 2.859 RESID 59 (M): HA 4.416 4.416 4.731 -0.315 RESID 59 (M): CA 56.597 56.597 55.042 1.555 RESID 59 (M): CB 34.328 34.328 33.972 0.356 RESID 59 (M): H 7.686 7.686 7.261 0.425 RESID 60 (S): N 122.795 122.795 114.255 8.540 RESID 60 (S): HA 4.601 4.601 4.797 -0.196 RESID 60 (S): CA 57.598 57.598 54.697 2.901 RESID 60 (S): CB 62.511 62.511 65.083 -2.572 RESID 60 (S): H 9.088 9.088 8.245 0.843 RESID 61 (P): HA 4.215 4.215 4.529 -0.314 RESID 61 (P): CA 66.622 66.622 64.279 2.343 RESID 61 (P): CB 31.961 31.961 31.961 0.000 RESID 62 (N): N 113.170 113.170 116.790 -3.620 RESID 62 (N): HA 4.377 4.377 4.761 -0.384 RESID 62 (N): CA 56.416 56.416 55.349 1.067 RESID 62 (N): CB 38.004 38.004 39.831 -1.827 RESID 62 (N): H 8.389 8.389 8.455 -0.066 RESID 63 (E): N 120.222 120.222 120.637 -0.415 RESID 63 (E): HA 3.752 3.752 4.110 -0.358 RESID 63 (E): CA 59.668 59.668 58.499 1.169 RESID 63 (E): CB 37.837 37.837 29.103 8.734 RESID 63 (E): H 7.428 7.428 7.538 -0.110 RESID 64 (A): N 120.568 120.568 122.240 -1.672 RESID 64 (A): HA 4.076 4.076 4.045 0.031 RESID 64 (A): CA 54.820 54.820 55.421 -0.601 RESID 64 (A): CB 18.342 18.342 18.518 -0.176 RESID 64 (A): H 8.640 8.640 7.855 0.785 RESID 65 (K): N 115.104 115.104 116.444 -1.340 RESID 65 (K): HA 3.623 3.623 4.018 -0.395 RESID 65 (K): CA 60.876 60.876 59.167 1.708 RESID 65 (K): CB 32.852 32.852 32.197 0.656 RESID 65 (K): H 7.472 7.472 8.255 -0.782 RESID 66 (V): N 116.911 116.911 119.279 -2.368 RESID 66 (V): HA 3.551 3.551 3.981 -0.430 RESID 66 (V): CA 67.304 67.304 64.332 2.972 RESID 66 (V): CB 31.543 31.543 32.029 -0.486 RESID 66 (V): H 7.045 7.045 7.365 -0.320 RESID 67 (E): N 120.755 120.755 119.984 0.771 RESID 67 (E): HA 4.042 4.042 4.137 -0.095 RESID 67 (E): CA 58.409 58.409 59.903 -1.494 RESID 67 (E): CB 32.935 32.935 29.725 3.210 RESID 67 (E): H 8.439 8.439 8.590 -0.151 RESID 68 (V): N 119.280 119.280 115.875 3.405 RESID 68 (V): HA 3.355 3.355 3.812 -0.457 RESID 68 (V): CA 67.433 67.433 65.919 1.514 RESID 68 (V): CB 30.652 30.652 31.103 -0.451 RESID 68 (V): H 8.473 8.473 8.137 0.336 RESID 69 (L): N 117.578 117.578 119.579 -2.001 RESID 69 (L): HA 3.958 3.958 4.025 -0.067 RESID 69 (L): CA 58.357 58.357 57.492 0.865 RESID 69 (L): CB 42.098 42.098 41.378 0.720 RESID 69 (L): H 7.292 7.292 7.774 -0.482 RESID 70 (L): N 118.482 118.482 118.994 -0.512 RESID 70 (L): HA 3.981 3.981 3.973 0.008 RESID 70 (L): CA 58.374 58.374 57.811 0.563 RESID 70 (L): CB 42.181 42.181 41.950 0.231 RESID 70 (L): H 8.237 8.237 7.567 0.670 RESID 71 (E): N 123.582 123.582 119.749 3.833 RESID 71 (E): HA 3.724 3.724 3.937 -0.213 RESID 71 (E): CA 61.083 61.083 59.573 1.510 RESID 71 (E): CB 37.308 37.308 29.656 7.652 RESID 71 (E): H 8.915 8.915 7.864 1.051 RESID 72 (A): N 123.321 123.321 121.508 1.813 RESID 72 (A): HA 4.064 4.064 4.019 0.045 RESID 72 (A): CA 55.700 55.700 55.200 0.500 RESID 72 (A): CB 17.841 17.841 18.518 -0.677 RESID 72 (A): H 8.994 8.994 8.059 0.935 RESID 73 (L): N 118.574 118.574 119.113 -0.539 RESID 73 (L): HA 3.958 3.958 4.030 -0.072 RESID 73 (L): CA 58.236 58.236 57.620 0.616 RESID 73 (L): CB 42.348 42.348 41.959 0.389 RESID 73 (L): H 8.544 8.544 7.327 1.217 RESID 74 (T): N 115.785 115.785 115.787 -0.002 RESID 74 (T): HA 3.578 3.578 3.856 -0.278 RESID 74 (T): CA 68.727 68.727 67.344 1.383 RESID 74 (T): CB 67.691 67.691 68.519 -0.828 RESID 74 (T): H 8.137 8.137 8.040 0.097 RESID 75 (A): N 123.543 123.543 122.913 0.630 RESID 75 (A): HA 3.696 3.696 4.032 -0.336 RESID 75 (A): CA 55.562 55.562 55.166 0.396 RESID 75 (A): CB 19.373 19.373 18.299 1.074 RESID 75 (A): H 8.585 8.585 7.624 0.961 RESID 76 (A): N 118.729 118.729 120.683 -1.954 RESID 76 (A): HA 3.774 3.774 4.056 -0.282 RESID 76 (A): CA 55.441 55.441 54.435 1.006 RESID 76 (A): CB 18.148 18.148 18.636 -0.487 RESID 76 (A): H 8.199 8.199 7.235 0.964 RESID 77 (L): N 117.321 117.321 119.253 -1.932 RESID 77 (L): HA 3.875 3.875 3.843 0.032 RESID 77 (L): CA 58.202 58.202 57.768 0.434 RESID 77 (L): CB 40.622 40.622 41.759 -1.137 RESID 77 (L): H 8.265 8.265 8.769 -0.504 RESID 78 (Q): N 121.687 121.687 117.972 3.715 RESID 78 (Q): HA 3.813 3.813 4.023 -0.210 RESID 78 (Q): CA 58.633 58.633 58.279 0.354 RESID 78 (Q): CB 32.439 32.439 28.038 4.401 RESID 78 (Q): H 8.776 8.776 8.035 0.741 RESID 79 (L): N 120.042 120.042 120.216 -0.174 RESID 79 (L): HA 4.008 4.008 4.192 -0.184 RESID 79 (L): CA 57.736 57.736 57.305 0.431 RESID 79 (L): CB 42.543 42.543 42.155 0.388 RESID 79 (L): H 7.990 7.990 7.329 0.661 RESID 80 (L): N 122.157 122.157 120.066 2.091 RESID 80 (L): HA 3.824 3.824 3.990 -0.166 RESID 80 (L): CA 58.089 58.089 57.305 0.784 RESID 80 (L): CB 42.404 42.404 40.104 2.300 RESID 80 (L): H 8.454 8.454 8.400 0.054 RESID 81 (S): N 114.179 114.179 113.789 0.390 RESID 81 (S): HA 3.897 3.897 4.240 -0.343 RESID 81 (S): CA 61.756 61.756 60.305 1.451 RESID 81 (S): CB 63.486 63.486 63.169 0.317 RESID 81 (S): H 8.006 8.006 7.883 0.123 RESID 82 (S): N 113.392 113.392 114.779 -1.387 RESID 82 (S): HA 4.718 4.718 4.707 0.011 RESID 82 (S): CA 57.718 57.718 58.148 -0.430 RESID 82 (S): CB 64.377 64.377 64.281 0.096 RESID 82 (S): H 7.160 7.160 7.854 -0.694 RESID 83 (S): N 117.607 117.607 118.442 -0.835 RESID 83 (S): HA 4.885 4.885 4.575 0.310 RESID 83 (S): CA 59.263 59.263 58.214 1.049 RESID 83 (S): CB 65.352 65.352 65.108 0.244 RESID 83 (S): H 7.369 7.369 7.812 -0.443 RESID 84 (T): N 117.656 117.656 114.684 2.972 RESID 84 (T): HA 4.545 4.545 4.484 0.061 RESID 84 (T): CA 62.006 62.006 62.554 -0.548 RESID 84 (T): CB 69.724 69.724 69.183 0.541 RESID 84 (T): H 8.488 8.488 8.210 0.278 RESID 85 (L): N 130.429 130.429 119.161 11.268 RESID 85 (L): HA 4.288 4.288 4.098 0.190 RESID 85 (L): CA 56.295 56.295 55.339 0.956 RESID 85 (L): CB 42.390 42.390 40.264 2.126 RESID 85 (L): H 8.878 8.878 7.720 1.158 RESID 86 (G): N 112.150 112.150 107.311 4.839 RESID 86 (G): CA 43.802 43.802 45.516 -1.714 RESID 86 (G): H 7.901 7.901 8.853 -0.952 RESID 87 (A): N 122.559 122.559 122.918 -0.359 RESID 87 (A): HA 4.284 4.284 4.411 -0.127 RESID 87 (A): CA 51.955 51.955 51.945 0.010 RESID 87 (A): CB 19.345 19.345 20.531 -1.186 RESID 87 (A): H 8.113 8.113 7.642 0.471 RESID 88 (V): N 122.375 122.375 122.595 -0.220 RESID 88 (V): HA 3.807 3.807 4.373 -0.566 RESID 88 (V): CA 62.964 62.964 61.804 1.160 RESID 88 (V): CB 32.629 32.629 33.005 -0.376 RESID 88 (V): H 8.447 8.447 8.414 0.033 RESID 89 (D): N 127.408 127.408 130.867 -3.459 RESID 89 (D): HA 4.858 4.858 4.681 0.177 RESID 89 (D): CA 52.602 52.602 54.725 -2.123 RESID 89 (D): CB 40.817 40.817 40.395 0.422 RESID 89 (D): H 8.570 8.570 8.986 -0.416 RESID 90 (T): N 116.481 116.481 113.859 2.622 RESID 90 (T): HA 3.953 3.953 4.164 -0.211 RESID 90 (T): CA 63.879 63.879 64.570 -0.691 RESID 90 (T): CB 68.833 68.833 68.976 -0.143 RESID 90 (T): H 8.539 8.539 8.403 0.136 RESID 91 (T): N 114.681 114.681 116.967 -2.286 RESID 91 (T): HA 4.182 4.182 4.332 -0.150 RESID 91 (T): CA 64.750 64.750 64.144 0.606 RESID 91 (T): CB 69.055 69.055 68.561 0.494 RESID 91 (T): H 8.335 8.335 8.282 0.053 RESID 92 (S): N 114.236 114.236 116.049 -1.813 RESID 92 (S): HA 4.668 4.668 4.724 -0.056 RESID 92 (S): CA 58.460 58.460 58.660 -0.200 RESID 92 (S): CB 64.433 64.433 64.031 0.402 RESID 92 (S): H 7.642 7.642 7.805 -0.163 RESID 93 (I): N 122.128 122.128 122.770 -0.642 RESID 93 (I): HA 3.813 3.813 3.775 0.038 RESID 93 (I): CA 65.130 65.130 65.354 -0.224 RESID 93 (I): CB 38.199 38.199 37.191 1.008 RESID 93 (I): H 7.276 7.276 7.196 0.080 RESID 94 (G): N 108.426 108.426 107.041 1.385 RESID 94 (G): CA 46.999 46.999 47.091 -0.092 RESID 94 (G): H 8.756 8.756 8.706 0.050 RESID 95 (L): N 123.674 123.674 122.631 1.043 RESID 95 (L): HA 4.282 4.282 4.107 0.175 RESID 95 (L): CA 58.029 58.029 57.684 0.345 RESID 95 (L): CB 41.262 41.262 41.606 -0.344 RESID 95 (L): H 7.568 7.568 7.526 0.042 RESID 96 (T): N 119.717 119.717 116.048 3.669 RESID 96 (T): HA 3.837 3.837 3.844 -0.007 RESID 96 (T): CA 66.683 66.683 67.418 -0.736 RESID 96 (T): CB 67.969 67.969 68.536 -0.567 RESID 96 (T): H 8.430 8.430 8.435 -0.005 RESID 97 (S): N 117.285 117.285 116.593 0.692 RESID 97 (S): HA 4.094 4.094 4.112 -0.018 RESID 97 (S): CA 62.507 62.507 61.934 0.573 RESID 97 (S): CB 62.845 62.845 63.083 -0.238 RESID 97 (S): H 9.000 9.000 8.682 0.318 RESID 98 (N): N 121.846 121.846 119.761 2.085 RESID 98 (N): HA 4.388 4.388 4.578 -0.190 RESID 98 (N): CA 56.882 56.882 55.670 1.212 RESID 98 (N): CB 38.834 38.834 38.483 0.351 RESID 98 (N): H 7.939 7.939 7.733 0.206 RESID 99 (S): N 117.585 117.585 116.687 0.898 RESID 99 (S): HA 4.204 4.204 4.208 -0.004 RESID 99 (S): CA 62.886 62.886 62.118 0.768 RESID 99 (S): CB 62.984 62.984 62.953 0.031 RESID 99 (S): H 8.370 8.370 7.971 0.399 RESID 100 (V): N 121.524 121.524 118.968 2.556 RESID 100 (V): HA 3.551 3.551 3.206 0.345 RESID 100 (V): CA 67.951 67.951 66.217 1.734 RESID 100 (V): CB 31.654 31.654 30.235 1.419 RESID 100 (V): H 8.565 8.565 8.146 0.419 RESID 101 (S): N 113.005 113.005 116.409 -3.404 RESID 101 (S): HA 3.875 3.875 4.111 -0.236 RESID 101 (S): CA 62.326 62.326 62.095 0.231 RESID 101 (S): CB 63.263 63.263 62.805 0.458 RESID 101 (S): H 8.272 8.272 7.721 0.551 RESID 102 (K): N 119.357 119.357 121.312 -1.955 RESID 102 (K): HA 4.020 4.020 4.118 -0.098 RESID 102 (K): CA 59.599 59.599 59.022 0.577 RESID 102 (K): CB 33.143 33.143 32.405 0.738 RESID 102 (K): H 7.953 7.953 7.653 0.300 RESID 103 (A): N 120.882 120.882 122.974 -2.092 RESID 103 (A): HA 4.243 4.243 4.138 0.105 RESID 103 (A): CA 54.587 54.587 55.075 -0.488 RESID 103 (A): CB 20.626 20.626 18.577 2.049 RESID 103 (A): H 8.049 8.049 8.238 -0.189 RESID 104 (V): N 116.191 116.191 118.863 -2.672 RESID 104 (V): HA 3.249 3.249 3.637 -0.388 RESID 104 (V): CA 67.114 67.114 66.983 0.131 RESID 104 (V): CB 31.014 31.014 31.920 -0.906 RESID 104 (V): H 8.572 8.572 8.406 0.166 RESID 105 (A): N 121.884 121.884 120.566 1.318 RESID 105 (A): HA 3.891 3.891 4.266 -0.375 RESID 105 (A): CA 55.303 55.303 54.439 0.864 RESID 105 (A): CB 18.482 18.482 18.376 0.106 RESID 105 (A): H 8.347 8.347 7.789 0.558 RESID 106 (Q): N 113.657 113.657 118.512 -4.855 RESID 106 (Q): HA 4.031 4.031 4.164 -0.133 RESID 106 (Q): CA 58.348 58.348 58.291 0.057 RESID 106 (Q): CB 35.247 35.247 28.971 6.276 RESID 106 (Q): H 7.838 7.838 7.926 -0.088 RESID 107 (A): N 117.818 117.818 120.821 -3.003 RESID 107 (A): HA 4.254 4.254 4.409 -0.155 RESID 107 (A): CA 54.155 54.155 53.831 0.324 RESID 107 (A): CB 22.158 22.158 19.149 3.009 RESID 107 (A): H 8.145 8.145 7.780 0.365 RESID 108 (L): N 113.428 113.428 118.692 -5.264 RESID 108 (L): HA 4.422 4.422 4.246 0.176 RESID 108 (L): CA 54.405 54.405 55.945 -1.540 RESID 108 (L): CB 42.655 42.655 42.398 0.257 RESID 108 (L): H 8.341 8.341 8.083 0.258 N HA C CA CB H RESID 3 (F): -0.047 -0.249 ----- 1.645 -0.100 -0.489 RESID 4 (G): -1.493 ----- ----- 0.483 ----- 0.262 RESID 5 (L): 1.067 -0.168 ----- 0.101 0.203 -0.161 RESID 6 (V): 3.990 -0.281 ----- 0.345 0.689 0.005 RESID 7 (L): 2.098 0.002 ----- 0.409 0.189 0.531 RESID 8 (N): -0.915 0.061 ----- -0.193 -0.574 0.015 RESID 9 (S): -0.996 0.216 ----- -1.502 0.621 -0.511 RESID 10 (P): ----- -0.025 ----- 0.118 -0.034 ----- RESID 11 (N): 1.459 0.223 ----- 0.621 2.096 0.166 RESID 12 (G): 13.072 ----- ----- -1.932 ----- -0.290 RESID 13 (L): 4.953 -0.826 ----- 3.016 1.228 1.070 RESID 14 (R): -5.507 0.100 ----- -0.528 -0.476 0.552 RESID 15 (S): 3.535 -0.052 ----- 0.994 0.974 0.532 RESID 16 (P): ----- 0.106 ----- 0.357 -0.288 ----- RESID 17 (Q): -0.067 0.083 ----- 0.496 0.747 -0.174 RESID 18 (A): 0.576 -0.449 ----- 0.762 0.814 0.183 RESID 19 (K): -2.517 -0.290 ----- 1.661 -0.436 0.017 RESID 20 (A): -2.031 0.164 ----- -0.075 -0.132 -0.296 RESID 21 (R): -0.583 0.029 ----- 1.433 1.729 0.015 RESID 22 (I): 2.481 -0.090 ----- 0.647 0.454 1.167 RESID 23 (N): 1.165 -0.051 ----- 0.161 0.770 0.348 RESID 24 (N): -0.134 0.013 ----- 0.904 0.155 0.305 RESID 25 (L): 1.390 0.115 ----- -0.442 1.093 0.721 RESID 26 (A): 3.172 -0.204 ----- 0.945 -1.194 0.648 RESID 27 (S): 0.586 -0.227 ----- 1.922 -1.034 0.582 RESID 28 (A): -0.851 0.162 ----- 0.125 -0.679 0.275 RESID 29 (L): 0.339 -0.128 ----- -0.115 1.109 0.236 RESID 30 (S): 0.274 -0.058 ----- 1.069 0.066 0.018 RESID 31 (T): -6.131 0.207 ----- -1.852 0.149 -0.321 RESID 32 (A): -0.015 0.078 ----- -0.499 0.959 0.345 RESID 33 (V): -1.796 0.331 ----- -1.617 0.631 -0.586 RESID 34 (G): -0.286 ----- ----- -0.480 ----- -0.660 RESID 35 (R): 0.287 0.057 ----- 0.834 0.175 0.301 RESID 36 (N): -2.150 0.088 ----- 0.769 0.318 0.622 RESID 37 (G): -0.517 ----- ----- -1.232 ----- -0.253 RESID 38 (V): 2.192 0.123 ----- -0.646 -0.091 0.935 RESID 39 (D): -0.029 -0.214 ----- 0.911 0.507 0.417 RESID 40 (V): 3.752 -0.226 ----- 2.103 0.775 0.256 RESID 41 (N): 3.835 -0.012 ----- 0.233 -0.525 0.293 RESID 42 (A): 2.703 -0.081 ----- 0.641 -0.160 0.695 RESID 43 (F): 0.040 0.281 ----- -3.321 -0.184 0.024 RESID 44 (T): 2.265 0.219 ----- 2.344 -0.383 0.031 RESID 45 (S): -0.287 -0.094 ----- 1.049 0.348 0.090 RESID 46 (G): -1.211 ----- ----- 0.665 ----- 0.383 RESID 47 (L): 0.706 -0.062 ----- 0.850 0.983 0.821 RESID 48 (R): -0.232 -0.130 ----- 0.425 0.560 0.456 RESID 49 (A): 1.358 -0.080 ----- 0.288 -0.047 0.570 RESID 50 (T): -1.177 -0.314 ----- 0.823 -0.242 -0.190 RESID 51 (L): -1.723 -0.310 ----- 0.513 1.131 -0.745 RESID 52 (S): 0.967 0.060 ----- 0.323 0.082 0.538 RESID 53 (N): -0.520 0.140 ----- -0.248 0.705 -0.128 RESID 54 (L): -0.728 -0.020 ----- -0.144 0.897 -0.823 RESID 55 (G): 4.841 ----- ----- 1.246 ----- 0.043 RESID 56 (D): 2.360 -0.092 ----- 1.401 -0.835 0.659 RESID 57 (S): -1.520 -0.188 ----- 0.766 0.785 -0.149 RESID 58 (G): 1.678 ----- ----- 0.729 ----- 0.399 RESID 59 (M): 2.859 -0.315 ----- 1.555 0.356 0.425 RESID 60 (S): 8.540 -0.196 ----- 2.901 -2.572 0.843 RESID 61 (P): ----- -0.314 ----- 2.343 0.000 ----- RESID 62 (N): -3.620 -0.384 ----- 1.067 -1.827 -0.066 RESID 63 (E): -0.415 -0.358 ----- 1.169 8.734 -0.110 RESID 64 (A): -1.672 0.031 ----- -0.601 -0.176 0.785 RESID 65 (K): -1.340 -0.395 ----- 1.708 0.656 -0.782 RESID 66 (V): -2.368 -0.430 ----- 2.972 -0.486 -0.320 RESID 67 (E): 0.771 -0.095 ----- -1.494 3.210 -0.151 RESID 68 (V): 3.405 -0.457 ----- 1.514 -0.451 0.336 RESID 69 (L): -2.001 -0.067 ----- 0.865 0.720 -0.482 RESID 70 (L): -0.512 0.008 ----- 0.563 0.231 0.670 RESID 71 (E): 3.833 -0.213 ----- 1.510 7.652 1.051 RESID 72 (A): 1.813 0.045 ----- 0.500 -0.677 0.935 RESID 73 (L): -0.539 -0.072 ----- 0.616 0.389 1.217 RESID 74 (T): -0.002 -0.278 ----- 1.383 -0.828 0.097 RESID 75 (A): 0.630 -0.336 ----- 0.396 1.074 0.961 RESID 76 (A): -1.954 -0.282 ----- 1.006 -0.487 0.964 RESID 77 (L): -1.932 0.032 ----- 0.434 -1.137 -0.504 RESID 78 (Q): 3.715 -0.210 ----- 0.354 4.401 0.741 RESID 79 (L): -0.174 -0.184 ----- 0.431 0.388 0.661 RESID 80 (L): 2.091 -0.166 ----- 0.784 2.300 0.054 RESID 81 (S): 0.390 -0.343 ----- 1.451 0.317 0.123 RESID 82 (S): -1.387 0.011 ----- -0.430 0.096 -0.694 RESID 83 (S): -0.835 0.310 ----- 1.049 0.244 -0.443 RESID 84 (T): 2.972 0.061 ----- -0.548 0.541 0.278 RESID 85 (L): 11.268 0.190 ----- 0.956 2.126 1.158 RESID 86 (G): 4.839 ----- ----- -1.714 ----- -0.952 RESID 87 (A): -0.359 -0.127 ----- 0.010 -1.186 0.471 RESID 88 (V): -0.220 -0.566 ----- 1.160 -0.376 0.033 RESID 89 (D): -3.459 0.177 ----- -2.123 0.422 -0.416 RESID 90 (T): 2.622 -0.211 ----- -0.691 -0.143 0.136 RESID 91 (T): -2.286 -0.150 ----- 0.606 0.494 0.053 RESID 92 (S): -1.813 -0.056 ----- -0.200 0.402 -0.163 RESID 93 (I): -0.642 0.038 ----- -0.224 1.008 0.080 RESID 94 (G): 1.385 ----- ----- -0.092 ----- 0.050 RESID 95 (L): 1.043 0.175 ----- 0.345 -0.344 0.042 RESID 96 (T): 3.669 -0.007 ----- -0.736 -0.567 -0.005 RESID 97 (S): 0.692 -0.018 ----- 0.573 -0.238 0.318 RESID 98 (N): 2.085 -0.190 ----- 1.212 0.351 0.206 RESID 99 (S): 0.898 -0.004 ----- 0.768 0.031 0.399 RESID 100 (V): 2.556 0.345 ----- 1.734 1.419 0.419 RESID 101 (S): -3.404 -0.236 ----- 0.231 0.458 0.551 RESID 102 (K): -1.955 -0.098 ----- 0.577 0.738 0.300 RESID 103 (A): -2.092 0.105 ----- -0.488 2.049 -0.189 RESID 104 (V): -2.672 -0.388 ----- 0.131 -0.906 0.166 RESID 105 (A): 1.318 -0.375 ----- 0.864 0.106 0.558 RESID 106 (Q): -4.855 -0.133 ----- 0.057 6.276 -0.088 RESID 107 (A): -3.003 -0.155 ----- 0.324 3.009 0.365 RESID 108 (L): -5.264 0.176 ----- -1.540 0.257 0.258 DATA CS_STAT_INFO N RMS: 2.954 ppm Count: 104 Average Difference: -0.452 +/- 2.933 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 115 Average Difference: 0.063 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 107 Average Difference: -0.430 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.685 ppm Count: 98 Average Difference: -0.531 +/- 1.607 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 104 Average Difference: -0.199 +/- 0.477 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 116.307 0.805 RESID 2 (S): HA 4.500 4.500 4.231 0.269 RESID 2 (S): CA 58.547 58.547 58.050 0.498 RESID 2 (S): CB 63.820 63.820 64.309 -0.489 RESID 2 (S): H 8.748 8.748 8.071 0.677 RESID 3 (F): N 123.783 123.783 123.232 0.551 RESID 3 (F): HA 4.221 4.221 4.487 -0.266 RESID 3 (F): CA 61.091 61.091 59.081 2.010 RESID 3 (F): CB 38.867 38.867 38.914 -0.047 RESID 3 (F): H 8.398 8.398 8.838 -0.440 RESID 4 (G): N 106.435 106.435 107.711 -1.276 RESID 4 (G): CA 47.219 47.219 46.614 0.605 RESID 4 (G): H 8.699 8.699 8.381 0.318 RESID 5 (L): N 121.041 121.041 119.981 1.060 RESID 5 (L): HA 4.131 4.131 4.272 -0.141 RESID 5 (L): CA 57.606 57.606 57.350 0.256 RESID 5 (L): CB 41.791 41.791 41.681 0.110 RESID 5 (L): H 7.590 7.590 7.382 0.208 RESID 6 (V): N 118.980 118.980 115.014 3.966 RESID 6 (V): HA 3.701 3.701 3.898 -0.197 RESID 6 (V): CA 65.768 65.768 65.744 0.024 RESID 6 (V): CB 32.323 32.323 31.870 0.453 RESID 6 (V): H 7.630 7.630 7.538 0.092 RESID 7 (L): N 120.127 120.127 117.474 2.653 RESID 7 (L): HA 4.260 4.260 4.181 0.079 RESID 7 (L): CA 57.071 57.071 56.618 0.452 RESID 7 (L): CB 41.791 41.791 41.502 0.289 RESID 7 (L): H 8.171 8.171 7.483 0.688 RESID 8 (N): N 114.592 114.592 114.856 -0.264 RESID 8 (N): HA 4.824 4.824 4.790 0.034 RESID 8 (N): CA 52.723 52.723 52.626 0.097 RESID 8 (N): CB 39.341 39.341 39.471 -0.130 RESID 8 (N): H 7.602 7.602 7.552 0.050 RESID 9 (S): N 116.029 116.029 116.675 -0.646 RESID 9 (S): HA 4.690 4.690 4.490 0.200 RESID 9 (S): CA 56.675 56.675 57.788 -1.113 RESID 9 (S): CB 64.210 64.210 63.606 0.604 RESID 9 (S): H 7.186 7.186 7.662 -0.476 RESID 10 (P): HA 4.439 4.439 4.417 0.022 RESID 10 (P): CA 64.707 64.707 64.328 0.379 RESID 10 (P): CB 32.044 32.044 31.976 0.068 RESID 11 (N): N 114.702 114.702 114.771 -0.069 RESID 11 (N): HA 5.059 5.059 4.859 0.200 RESID 11 (N): CA 52.766 52.766 52.658 0.108 RESID 11 (N): CB 40.287 40.287 39.512 0.775 RESID 11 (N): H 8.150 8.150 7.992 0.158 RESID 12 (G): N 122.938 122.938 109.825 13.113 RESID 12 (G): CA 44.121 44.121 45.724 -1.603 RESID 12 (G): H 7.324 7.324 7.612 -0.288 RESID 13 (L): N 124.662 124.662 120.678 3.984 RESID 13 (L): HA 3.729 3.729 4.417 -0.688 RESID 13 (L): CA 58.020 58.020 55.565 2.455 RESID 13 (L): CB 43.685 43.685 41.811 1.874 RESID 13 (L): H 9.253 9.253 8.445 0.808 RESID 14 (R): N 113.071 113.071 118.470 -5.399 RESID 14 (R): HA 4.288 4.288 4.196 0.092 RESID 14 (R): CA 56.390 56.390 57.070 -0.680 RESID 14 (R): CB 30.039 30.039 30.236 -0.197 RESID 14 (R): H 8.168 8.168 8.091 0.077 RESID 15 (S): N 118.055 118.055 113.449 4.606 RESID 15 (S): HA 4.690 4.690 4.724 -0.034 RESID 15 (S): CA 57.520 57.520 57.530 -0.010 RESID 15 (S): CB 65.463 65.463 64.390 1.073 RESID 15 (S): H 8.264 8.264 7.662 0.602 RESID 16 (P): HA 4.377 4.377 4.273 0.104 RESID 16 (P): CA 65.354 65.354 65.133 0.221 RESID 16 (P): CB 31.766 31.766 31.918 -0.151 RESID 17 (Q): N 117.374 117.374 118.413 -1.039 RESID 17 (Q): HA 4.115 4.115 4.075 0.040 RESID 17 (Q): CA 59.271 59.271 58.610 0.661 RESID 17 (Q): CB 27.894 27.894 27.130 0.764 RESID 17 (Q): H 8.661 8.661 8.734 -0.073 RESID 18 (A): N 122.904 122.904 122.535 0.369 RESID 18 (A): HA 3.869 3.869 4.059 -0.190 RESID 18 (A): CA 55.389 55.389 55.197 0.192 RESID 18 (A): CB 19.317 19.317 18.189 1.129 RESID 18 (A): H 7.785 7.785 8.300 -0.515 RESID 19 (K): N 116.947 116.947 119.421 -2.474 RESID 19 (K): HA 3.752 3.752 4.057 -0.305 RESID 19 (K): CA 60.730 60.730 59.018 1.712 RESID 19 (K): CB 31.599 31.599 32.088 -0.489 RESID 19 (K): H 7.410 7.410 7.393 0.017 RESID 20 (A): N 119.887 119.887 121.956 -2.069 RESID 20 (A): HA 4.171 4.171 4.000 0.171 RESID 20 (A): CA 55.009 55.009 55.094 -0.085 RESID 20 (A): CB 18.287 18.287 18.456 -0.169 RESID 20 (A): H 7.362 7.362 7.742 -0.380 RESID 21 (R): N 118.182 118.182 118.660 -0.478 RESID 21 (R): HA 4.048 4.048 3.996 0.052 RESID 21 (R): CA 60.592 60.592 59.240 1.352 RESID 21 (R): CB 32.016 32.016 30.241 1.775 RESID 21 (R): H 7.502 7.502 7.540 -0.038 RESID 22 (I): N 122.484 122.484 119.861 2.623 RESID 22 (I): HA 3.545 3.545 3.690 -0.145 RESID 22 (I): CA 66.010 66.010 65.121 0.889 RESID 22 (I): CB 38.004 38.004 37.512 0.492 RESID 22 (I): H 9.258 9.258 7.997 1.261 RESID 23 (N): N 119.721 119.721 119.024 0.697 RESID 23 (N): HA 4.277 4.277 4.332 -0.055 RESID 23 (N): CA 57.158 57.158 56.721 0.438 RESID 23 (N): CB 38.951 38.951 38.389 0.562 RESID 23 (N): H 8.395 8.395 7.930 0.465 RESID 24 (N): N 117.554 117.554 118.367 -0.813 RESID 24 (N): HA 4.495 4.495 4.476 0.019 RESID 24 (N): CA 56.459 56.459 55.736 0.723 RESID 24 (N): CB 37.954 37.954 38.181 -0.227 RESID 24 (N): H 8.002 8.002 7.659 0.343 RESID 25 (L): N 123.367 123.367 121.969 1.398 RESID 25 (L): HA 4.154 4.154 4.042 0.112 RESID 25 (L): CA 57.917 57.917 58.324 -0.407 RESID 25 (L): CB 42.933 42.933 41.819 1.113 RESID 25 (L): H 8.235 8.235 7.631 0.604 RESID 26 (A): N 123.137 123.137 119.959 3.178 RESID 26 (A): HA 3.869 3.869 4.072 -0.203 RESID 26 (A): CA 55.708 55.708 54.767 0.941 RESID 26 (A): CB 16.950 16.950 18.159 -1.208 RESID 26 (A): H 9.068 9.068 8.379 0.689 RESID 27 (S): N 113.809 113.809 113.141 0.668 RESID 27 (S): HA 4.182 4.182 4.451 -0.269 RESID 27 (S): CA 62.075 62.075 60.080 1.995 RESID 27 (S): CB 62.929 62.929 64.062 -1.133 RESID 27 (S): H 8.004 8.004 7.406 0.598 RESID 28 (A): N 124.782 124.782 125.634 -0.852 RESID 28 (A): HA 4.204 4.204 4.041 0.163 RESID 28 (A): CA 55.260 55.260 55.193 0.067 RESID 28 (A): CB 17.702 17.702 18.378 -0.676 RESID 28 (A): H 7.970 7.970 7.818 0.152 RESID 29 (L): N 117.907 117.907 117.561 0.346 RESID 29 (L): HA 3.824 3.824 3.965 -0.141 RESID 29 (L): CA 57.995 57.995 58.100 -0.105 RESID 29 (L): CB 42.526 42.526 41.438 1.088 RESID 29 (L): H 8.960 8.960 8.700 0.260 RESID 30 (S): N 112.859 112.859 112.300 0.559 RESID 30 (S): HA 4.076 4.076 4.140 -0.064 RESID 30 (S): CA 61.998 61.998 60.916 1.082 RESID 30 (S): CB 63.012 63.012 62.931 0.081 RESID 30 (S): H 7.951 7.951 7.952 -0.001 RESID 31 (T): N 109.820 109.820 115.956 -6.136 RESID 31 (T): HA 4.472 4.472 4.282 0.190 RESID 31 (T): CA 62.731 62.731 64.500 -1.769 RESID 31 (T): CB 69.362 69.362 69.236 0.126 RESID 31 (T): H 7.164 7.164 7.495 -0.331 RESID 32 (A): N 122.926 122.926 122.973 -0.047 RESID 32 (A): HA 4.427 4.427 4.336 0.091 RESID 32 (A): CA 53.085 53.085 53.626 -0.541 RESID 32 (A): CB 20.626 20.626 19.650 0.976 RESID 32 (A): H 7.997 7.997 7.731 0.266 RESID 33 (V): N 116.339 116.339 118.033 -1.694 RESID 33 (V): HA 4.461 4.461 4.143 0.318 RESID 33 (V): CA 61.601 61.601 63.101 -1.500 RESID 33 (V): CB 32.629 32.629 31.944 0.685 RESID 33 (V): H 7.550 7.550 8.078 -0.528 RESID 34 (G): N 113.114 113.114 113.656 -0.542 RESID 34 (G): CA 45.269 45.269 45.775 -0.506 RESID 34 (G): H 7.886 7.886 8.552 -0.666 RESID 35 (R): N 120.709 120.709 120.511 0.198 RESID 35 (R): HA 4.383 4.383 4.328 0.055 RESID 35 (R): CA 57.900 57.900 56.893 1.007 RESID 35 (R): CB 29.872 29.872 29.835 0.037 RESID 35 (R): H 8.773 8.773 8.570 0.203 RESID 36 (N): N 114.578 114.578 116.756 -2.178 RESID 36 (N): HA 4.824 4.824 4.733 0.091 RESID 36 (N): CA 53.094 53.094 52.328 0.766 RESID 36 (N): CB 38.617 38.617 38.297 0.320 RESID 36 (N): H 8.628 8.628 8.011 0.617 RESID 37 (G): N 108.462 108.462 109.951 -1.489 RESID 37 (G): CA 44.717 44.717 45.830 -1.113 RESID 37 (G): H 7.880 7.880 8.022 -0.142 RESID 38 (V): N 121.761 121.761 120.108 1.653 RESID 38 (V): HA 4.377 4.377 4.249 0.128 RESID 38 (V): CA 61.066 61.066 61.388 -0.322 RESID 38 (V): CB 33.771 33.771 33.930 -0.159 RESID 38 (V): H 8.565 8.565 7.763 0.802 RESID 39 (D): N 127.585 127.585 127.939 -0.354 RESID 39 (D): HA 4.651 4.651 4.876 -0.225 RESID 39 (D): CA 53.845 53.845 52.930 0.915 RESID 39 (D): CB 41.429 41.429 40.625 0.804 RESID 39 (D): H 9.007 9.007 8.565 0.442 RESID 40 (V): N 129.021 129.021 126.652 2.369 RESID 40 (V): HA 3.495 3.495 3.691 -0.196 RESID 40 (V): CA 67.399 67.399 64.923 2.476 RESID 40 (V): CB 32.351 32.351 31.437 0.914 RESID 40 (V): H 8.632 8.632 8.642 -0.010 RESID 41 (N): N 122.301 122.301 118.394 3.907 RESID 41 (N): HA 4.450 4.450 4.351 0.099 RESID 41 (N): CA 57.011 57.011 56.801 0.210 RESID 41 (N): CB 37.837 37.837 38.490 -0.653 RESID 41 (N): H 8.673 8.673 7.985 0.688 RESID 42 (A): N 124.313 124.313 122.082 2.231 RESID 42 (A): HA 4.198 4.198 4.218 -0.020 RESID 42 (A): CA 54.871 54.871 54.504 0.367 RESID 42 (A): CB 18.677 18.677 18.616 0.061 RESID 42 (A): H 8.420 8.420 7.653 0.767 RESID 43 (F): N 119.198 119.198 119.473 -0.275 RESID 43 (F): HA 4.483 4.483 4.138 0.345 RESID 43 (F): CA 58.167 58.167 61.595 -3.428 RESID 43 (F): CB 39.174 39.174 39.142 0.031 RESID 43 (F): H 8.611 8.611 8.740 -0.129 RESID 44 (T): N 116.700 116.700 114.333 2.367 RESID 44 (T): HA 4.349 4.349 4.075 0.274 RESID 44 (T): CA 68.443 68.443 65.978 2.465 RESID 44 (T): CB 68.248 68.248 68.538 -0.290 RESID 44 (T): H 8.881 8.881 8.914 -0.033 RESID 45 (S): N 116.018 116.018 116.240 -0.222 RESID 45 (S): HA 4.117 4.117 4.211 -0.094 RESID 45 (S): CA 62.507 62.507 62.228 0.279 RESID 45 (S): CB 62.706 62.706 63.004 -0.298 RESID 45 (S): H 8.020 8.020 7.762 0.258 RESID 46 (G): N 108.460 108.460 109.097 -0.637 RESID 46 (G): CA 47.106 47.106 46.616 0.490 RESID 46 (G): H 7.871 7.871 7.460 0.411 RESID 47 (L): N 123.148 123.148 123.014 0.134 RESID 47 (L): HA 3.830 3.830 3.976 -0.146 RESID 47 (L): CA 58.340 58.340 57.216 1.124 RESID 47 (L): CB 42.432 42.432 41.416 1.016 RESID 47 (L): H 8.221 8.221 7.440 0.781 RESID 48 (R): N 118.694 118.694 119.188 -0.494 RESID 48 (R): HA 3.847 3.847 3.970 -0.123 RESID 48 (R): CA 60.238 60.238 59.985 0.253 RESID 48 (R): CB 30.345 30.345 29.730 0.615 RESID 48 (R): H 8.646 8.646 8.173 0.473 RESID 49 (A): N 122.114 122.114 120.109 2.005 RESID 49 (A): HA 4.159 4.159 4.265 -0.106 RESID 49 (A): CA 55.208 55.208 54.832 0.376 RESID 49 (A): CB 18.092 18.092 18.183 -0.091 RESID 49 (A): H 8.078 8.078 7.588 0.490 RESID 50 (T): N 115.708 115.708 117.137 -1.429 RESID 50 (T): HA 3.696 3.696 3.950 -0.254 RESID 50 (T): CA 67.692 67.692 67.729 -0.037 RESID 50 (T): CB 68.599 68.599 68.806 -0.207 RESID 50 (T): H 7.577 7.577 7.779 -0.202 RESID 51 (L): N 121.108 121.108 122.687 -1.579 RESID 51 (L): HA 3.791 3.791 4.062 -0.271 RESID 51 (L): CA 58.253 58.253 57.827 0.426 RESID 51 (L): CB 41.986 41.986 40.976 1.010 RESID 51 (L): H 8.014 8.014 8.697 -0.683 RESID 52 (S): N 115.122 115.122 114.007 1.115 RESID 52 (S): HA 4.154 4.154 4.096 0.058 RESID 52 (S): CA 61.765 61.765 61.458 0.307 RESID 52 (S): CB 62.901 62.901 62.910 -0.009 RESID 52 (S): H 8.442 8.442 7.912 0.530 RESID 53 (N): N 119.438 119.438 119.087 0.351 RESID 53 (N): HA 4.640 4.640 4.547 0.093 RESID 53 (N): CA 55.993 55.993 55.771 0.222 RESID 53 (N): CB 39.508 39.508 38.684 0.824 RESID 53 (N): H 7.705 7.705 7.851 -0.146 RESID 54 (L): N 120.042 120.042 120.529 -0.487 RESID 54 (L): HA 4.193 4.193 4.178 0.015 RESID 54 (L): CA 57.115 57.115 57.538 -0.423 RESID 54 (L): CB 42.989 42.989 41.864 1.125 RESID 54 (L): H 7.811 7.811 8.682 -0.871 RESID 55 (G): N 109.450 109.450 104.351 5.099 RESID 55 (G): CA 47.676 47.676 45.970 1.706 RESID 55 (G): H 8.074 8.074 7.901 0.173 RESID 56 (D): N 121.016 121.016 119.050 1.966 RESID 56 (D): HA 4.757 4.757 4.737 0.020 RESID 56 (D): CA 54.811 54.811 53.026 1.785 RESID 56 (D): CB 40.538 40.538 41.765 -1.227 RESID 56 (D): H 8.144 8.144 7.549 0.595 RESID 57 (S): N 113.978 113.978 114.908 -0.930 RESID 57 (S): HA 4.305 4.305 4.398 -0.093 RESID 57 (S): CA 60.031 60.031 60.165 -0.134 RESID 57 (S): CB 65.212 65.212 64.276 0.936 RESID 57 (S): H 7.742 7.742 7.697 0.045 RESID 58 (G): N 110.315 110.315 108.958 1.357 RESID 58 (G): CA 45.690 45.690 44.834 0.856 RESID 58 (G): H 8.306 8.306 7.954 0.352 RESID 59 (M): N 120.024 120.024 117.223 2.801 RESID 59 (M): HA 4.416 4.416 4.748 -0.332 RESID 59 (M): CA 56.597 56.597 55.298 1.299 RESID 59 (M): CB 34.328 34.328 34.065 0.263 RESID 59 (M): H 7.686 7.686 7.309 0.377 RESID 60 (S): N 122.795 122.795 114.008 8.787 RESID 60 (S): HA 4.601 4.601 4.800 -0.199 RESID 60 (S): CA 57.598 57.598 55.115 2.483 RESID 60 (S): CB 62.511 62.511 65.285 -2.774 RESID 60 (S): H 9.088 9.088 8.349 0.739 RESID 61 (P): HA 4.215 4.215 4.548 -0.333 RESID 61 (P): CA 66.622 66.622 64.281 2.341 RESID 61 (P): CB 31.961 31.961 31.907 0.054 RESID 62 (N): N 113.170 113.170 116.705 -3.535 RESID 62 (N): HA 4.377 4.377 4.780 -0.403 RESID 62 (N): CA 56.416 56.416 55.339 1.077 RESID 62 (N): CB 38.004 38.004 39.886 -1.882 RESID 62 (N): H 8.389 8.389 8.404 -0.015 RESID 63 (E): N 120.222 120.222 120.669 -0.447 RESID 63 (E): HA 3.752 3.752 4.123 -0.371 RESID 63 (E): CA 59.668 59.668 58.537 1.131 RESID 63 (E): CB 37.837 37.837 29.091 8.745 RESID 63 (E): H 7.428 7.428 7.629 -0.201 RESID 64 (A): N 120.568 120.568 122.191 -1.623 RESID 64 (A): HA 4.076 4.076 4.056 0.020 RESID 64 (A): CA 54.820 54.820 55.417 -0.597 RESID 64 (A): CB 18.342 18.342 18.550 -0.208 RESID 64 (A): H 8.640 8.640 7.815 0.825 RESID 65 (K): N 115.104 115.104 116.511 -1.407 RESID 65 (K): HA 3.623 3.623 4.022 -0.399 RESID 65 (K): CA 60.876 60.876 59.162 1.714 RESID 65 (K): CB 32.852 32.852 32.179 0.673 RESID 65 (K): H 7.472 7.472 8.275 -0.803 RESID 66 (V): N 116.911 116.911 119.206 -2.295 RESID 66 (V): HA 3.551 3.551 4.001 -0.450 RESID 66 (V): CA 67.304 67.304 64.330 2.974 RESID 66 (V): CB 31.543 31.543 32.050 -0.507 RESID 66 (V): H 7.045 7.045 7.301 -0.256 RESID 67 (E): N 120.755 120.755 119.990 0.765 RESID 67 (E): HA 4.042 4.042 4.146 -0.104 RESID 67 (E): CA 58.409 58.409 59.945 -1.536 RESID 67 (E): CB 32.935 32.935 29.773 3.162 RESID 67 (E): H 8.439 8.439 8.558 -0.119 RESID 68 (V): N 119.280 119.280 116.246 3.034 RESID 68 (V): HA 3.355 3.355 3.876 -0.521 RESID 68 (V): CA 67.433 67.433 66.034 1.399 RESID 68 (V): CB 30.652 30.652 31.049 -0.397 RESID 68 (V): H 8.473 8.473 8.134 0.339 RESID 69 (L): N 117.578 117.578 119.697 -2.119 RESID 69 (L): HA 3.958 3.958 4.017 -0.059 RESID 69 (L): CA 58.357 58.357 57.516 0.841 RESID 69 (L): CB 42.098 42.098 41.334 0.764 RESID 69 (L): H 7.292 7.292 7.776 -0.484 RESID 70 (L): N 118.482 118.482 118.615 -0.133 RESID 70 (L): HA 3.981 3.981 3.985 -0.004 RESID 70 (L): CA 58.374 58.374 58.084 0.290 RESID 70 (L): CB 42.181 42.181 41.772 0.409 RESID 70 (L): H 8.237 8.237 7.485 0.752 RESID 71 (E): N 123.582 123.582 120.391 3.191 RESID 71 (E): HA 3.724 3.724 3.970 -0.246 RESID 71 (E): CA 61.083 61.083 59.294 1.789 RESID 71 (E): CB 37.308 37.308 29.460 7.848 RESID 71 (E): H 8.915 8.915 7.902 1.013 RESID 72 (A): N 123.321 123.321 122.313 1.008 RESID 72 (A): HA 4.064 4.064 4.003 0.061 RESID 72 (A): CA 55.700 55.700 55.107 0.593 RESID 72 (A): CB 17.841 17.841 18.231 -0.390 RESID 72 (A): H 8.994 8.994 8.060 0.934 RESID 73 (L): N 118.574 118.574 118.927 -0.353 RESID 73 (L): HA 3.958 3.958 4.043 -0.085 RESID 73 (L): CA 58.236 58.236 57.501 0.735 RESID 73 (L): CB 42.348 42.348 41.932 0.416 RESID 73 (L): H 8.544 8.544 7.377 1.167 RESID 74 (T): N 115.785 115.785 115.847 -0.062 RESID 74 (T): HA 3.578 3.578 3.851 -0.273 RESID 74 (T): CA 68.727 68.727 67.315 1.412 RESID 74 (T): CB 67.691 67.691 68.481 -0.790 RESID 74 (T): H 8.137 8.137 8.053 0.084 RESID 75 (A): N 123.543 123.543 123.152 0.391 RESID 75 (A): HA 3.696 3.696 4.336 -0.640 RESID 75 (A): CA 55.562 55.562 54.842 0.720 RESID 75 (A): CB 19.373 19.373 18.402 0.971 RESID 75 (A): H 8.585 8.585 7.616 0.969 RESID 76 (A): N 118.729 118.729 121.006 -2.277 RESID 76 (A): HA 3.774 3.774 4.052 -0.278 RESID 76 (A): CA 55.441 55.441 54.430 1.011 RESID 76 (A): CB 18.148 18.148 18.632 -0.484 RESID 76 (A): H 8.199 8.199 7.230 0.969 RESID 77 (L): N 117.321 117.321 119.494 -2.173 RESID 77 (L): HA 3.875 3.875 3.821 0.054 RESID 77 (L): CA 58.202 58.202 57.941 0.261 RESID 77 (L): CB 40.622 40.622 41.712 -1.089 RESID 77 (L): H 8.265 8.265 8.779 -0.514 RESID 78 (Q): N 121.687 121.687 117.839 3.848 RESID 78 (Q): HA 3.813 3.813 4.012 -0.199 RESID 78 (Q): CA 58.633 58.633 58.423 0.210 RESID 78 (Q): CB 32.439 32.439 28.301 4.138 RESID 78 (Q): H 8.776 8.776 7.999 0.777 RESID 79 (L): N 120.042 120.042 120.693 -0.651 RESID 79 (L): HA 4.008 4.008 4.147 -0.139 RESID 79 (L): CA 57.736 57.736 57.503 0.233 RESID 79 (L): CB 42.543 42.543 42.230 0.313 RESID 79 (L): H 7.990 7.990 7.331 0.659 RESID 80 (L): N 122.157 122.157 120.334 1.823 RESID 80 (L): HA 3.824 3.824 4.023 -0.199 RESID 80 (L): CA 58.089 58.089 57.098 0.991 RESID 80 (L): CB 42.404 42.404 39.959 2.445 RESID 80 (L): H 8.454 8.454 8.631 -0.177 RESID 81 (S): N 114.179 114.179 114.903 -0.724 RESID 81 (S): HA 3.897 3.897 4.255 -0.358 RESID 81 (S): CA 61.756 61.756 60.831 0.925 RESID 81 (S): CB 63.486 63.486 62.980 0.506 RESID 81 (S): H 8.006 8.006 7.889 0.117 RESID 82 (S): N 113.392 113.392 114.590 -1.198 RESID 82 (S): HA 4.718 4.718 4.666 0.052 RESID 82 (S): CA 57.718 57.718 57.629 0.089 RESID 82 (S): CB 64.377 64.377 64.263 0.114 RESID 82 (S): H 7.160 7.160 8.182 -1.022 RESID 83 (S): N 117.607 117.607 119.539 -1.932 RESID 83 (S): HA 4.885 4.885 4.675 0.210 RESID 83 (S): CA 59.263 59.263 58.456 0.807 RESID 83 (S): CB 65.352 65.352 64.429 0.923 RESID 83 (S): H 7.369 7.369 7.826 -0.457 RESID 84 (T): N 117.656 117.656 115.669 1.987 RESID 84 (T): HA 4.545 4.545 4.469 0.076 RESID 84 (T): CA 62.006 62.006 62.433 -0.427 RESID 84 (T): CB 69.724 69.724 69.317 0.407 RESID 84 (T): H 8.488 8.488 8.100 0.388 RESID 85 (L): N 130.429 130.429 119.799 10.630 RESID 85 (L): HA 4.288 4.288 4.104 0.184 RESID 85 (L): CA 56.295 56.295 55.224 1.071 RESID 85 (L): CB 42.390 42.390 40.493 1.897 RESID 85 (L): H 8.878 8.878 7.701 1.177 RESID 86 (G): N 112.150 112.150 107.285 4.865 RESID 86 (G): CA 43.802 43.802 45.609 -1.807 RESID 86 (G): H 7.901 7.901 8.920 -1.019 RESID 87 (A): N 122.559 122.559 122.479 0.080 RESID 87 (A): HA 4.284 4.284 4.489 -0.205 RESID 87 (A): CA 51.955 51.955 52.122 -0.167 RESID 87 (A): CB 19.345 19.345 19.698 -0.353 RESID 87 (A): H 8.113 8.113 7.612 0.501 RESID 88 (V): N 122.375 122.375 117.930 4.445 RESID 88 (V): HA 3.807 3.807 4.289 -0.482 RESID 88 (V): CA 62.964 62.964 62.693 0.271 RESID 88 (V): CB 32.629 32.629 32.806 -0.177 RESID 88 (V): H 8.447 8.447 8.320 0.127 RESID 89 (D): N 127.408 127.408 119.594 7.814 RESID 89 (D): HA 4.858 4.858 4.482 0.376 RESID 89 (D): CA 52.602 52.602 54.757 -2.155 RESID 89 (D): CB 40.817 40.817 39.813 1.004 RESID 89 (D): H 8.570 8.570 8.451 0.119 RESID 90 (T): N 116.481 116.481 109.721 6.760 RESID 90 (T): HA 3.953 3.953 4.107 -0.154 RESID 90 (T): CA 63.879 63.879 64.122 -0.243 RESID 90 (T): CB 68.833 68.833 69.091 -0.258 RESID 90 (T): H 8.539 8.539 8.313 0.226 RESID 91 (T): N 114.681 114.681 115.170 -0.489 RESID 91 (T): HA 4.182 4.182 4.282 -0.100 RESID 91 (T): CA 64.750 64.750 64.106 0.644 RESID 91 (T): CB 69.055 69.055 68.718 0.337 RESID 91 (T): H 8.335 8.335 7.927 0.408 RESID 92 (S): N 114.236 114.236 116.989 -2.753 RESID 92 (S): HA 4.668 4.668 4.616 0.052 RESID 92 (S): CA 58.460 58.460 58.403 0.057 RESID 92 (S): CB 64.433 64.433 63.499 0.934 RESID 92 (S): H 7.642 7.642 7.585 0.057 RESID 93 (I): N 122.128 122.128 123.192 -1.064 RESID 93 (I): HA 3.813 3.813 3.748 0.065 RESID 93 (I): CA 65.130 65.130 65.310 -0.180 RESID 93 (I): CB 38.199 38.199 37.258 0.941 RESID 93 (I): H 7.276 7.276 7.161 0.115 RESID 94 (G): N 108.426 108.426 107.134 1.292 RESID 94 (G): CA 46.999 46.999 47.205 -0.206 RESID 94 (G): H 8.756 8.756 8.659 0.097 RESID 95 (L): N 123.674 123.674 122.365 1.309 RESID 95 (L): HA 4.282 4.282 4.129 0.153 RESID 95 (L): CA 58.029 58.029 57.627 0.402 RESID 95 (L): CB 41.262 41.262 41.780 -0.518 RESID 95 (L): H 7.568 7.568 7.530 0.038 RESID 96 (T): N 119.717 119.717 116.789 2.928 RESID 96 (T): HA 3.837 3.837 3.851 -0.014 RESID 96 (T): CA 66.683 66.683 67.443 -0.760 RESID 96 (T): CB 67.969 67.969 68.561 -0.592 RESID 96 (T): H 8.430 8.430 8.438 -0.008 RESID 97 (S): N 117.285 117.285 116.763 0.522 RESID 97 (S): HA 4.094 4.094 4.021 0.073 RESID 97 (S): CA 62.507 62.507 61.663 0.843 RESID 97 (S): CB 62.845 62.845 62.908 -0.063 RESID 97 (S): H 9.000 9.000 8.740 0.260 RESID 98 (N): N 121.846 121.846 119.287 2.559 RESID 98 (N): HA 4.388 4.388 4.530 -0.142 RESID 98 (N): CA 56.882 56.882 55.398 1.484 RESID 98 (N): CB 38.834 38.834 38.617 0.217 RESID 98 (N): H 7.939 7.939 7.683 0.256 RESID 99 (S): N 117.585 117.585 116.891 0.694 RESID 99 (S): HA 4.204 4.204 4.196 0.008 RESID 99 (S): CA 62.886 62.886 61.809 1.077 RESID 99 (S): CB 62.984 62.984 63.160 -0.175 RESID 99 (S): H 8.370 8.370 8.101 0.269 RESID 100 (V): N 121.524 121.524 119.516 2.008 RESID 100 (V): HA 3.551 3.551 3.270 0.281 RESID 100 (V): CA 67.951 67.951 65.698 2.253 RESID 100 (V): CB 31.654 31.654 29.917 1.737 RESID 100 (V): H 8.565 8.565 8.124 0.441 RESID 101 (S): N 113.005 113.005 116.298 -3.293 RESID 101 (S): HA 3.875 3.875 4.111 -0.236 RESID 101 (S): CA 62.326 62.326 62.062 0.264 RESID 101 (S): CB 63.263 63.263 62.744 0.519 RESID 101 (S): H 8.272 8.272 7.769 0.503 RESID 102 (K): N 119.357 119.357 121.132 -1.775 RESID 102 (K): HA 4.020 4.020 4.123 -0.103 RESID 102 (K): CA 59.599 59.599 59.030 0.569 RESID 102 (K): CB 33.143 33.143 32.433 0.710 RESID 102 (K): H 7.953 7.953 7.662 0.291 RESID 103 (A): N 120.882 120.882 122.978 -2.096 RESID 103 (A): HA 4.243 4.243 4.139 0.104 RESID 103 (A): CA 54.587 54.587 55.081 -0.494 RESID 103 (A): CB 20.626 20.626 18.587 2.039 RESID 103 (A): H 8.049 8.049 8.259 -0.210 RESID 104 (V): N 116.191 116.191 119.039 -2.848 RESID 104 (V): HA 3.249 3.249 3.672 -0.423 RESID 104 (V): CA 67.114 67.114 66.849 0.265 RESID 104 (V): CB 31.014 31.014 31.806 -0.792 RESID 104 (V): H 8.572 8.572 8.524 0.048 RESID 105 (A): N 121.884 121.884 120.479 1.405 RESID 105 (A): HA 3.891 3.891 4.272 -0.381 RESID 105 (A): CA 55.303 55.303 54.406 0.897 RESID 105 (A): CB 18.482 18.482 18.394 0.088 RESID 105 (A): H 8.347 8.347 7.766 0.581 RESID 106 (Q): N 113.657 113.657 118.665 -5.008 RESID 106 (Q): HA 4.031 4.031 4.158 -0.127 RESID 106 (Q): CA 58.348 58.348 58.405 -0.057 RESID 106 (Q): CB 35.247 35.247 29.060 6.187 RESID 106 (Q): H 7.838 7.838 7.981 -0.143 RESID 107 (A): N 117.818 117.818 121.172 -3.354 RESID 107 (A): HA 4.254 4.254 4.365 -0.111 RESID 107 (A): CA 54.155 54.155 54.056 0.099 RESID 107 (A): CB 22.158 22.158 18.929 3.229 RESID 107 (A): H 8.145 8.145 7.923 0.222 RESID 108 (L): N 113.428 113.428 118.589 -5.161 RESID 108 (L): HA 4.422 4.422 4.249 0.173 RESID 108 (L): CA 54.405 54.405 56.012 -1.607 RESID 108 (L): CB 42.655 42.655 42.431 0.224 RESID 108 (L): H 8.341 8.341 8.043 0.298 N HA C CA CB H RESID 3 (F): 0.551 -0.266 ----- 2.010 -0.047 -0.440 RESID 4 (G): -1.276 ----- ----- 0.605 ----- 0.318 RESID 5 (L): 1.060 -0.141 ----- 0.256 0.110 0.208 RESID 6 (V): 3.966 -0.197 ----- 0.024 0.453 0.092 RESID 7 (L): 2.653 0.079 ----- 0.452 0.289 0.688 RESID 8 (N): -0.264 0.034 ----- 0.097 -0.130 0.050 RESID 9 (S): -0.646 0.200 ----- -1.113 0.604 -0.476 RESID 10 (P): ----- 0.022 ----- 0.379 0.068 ----- RESID 11 (N): -0.069 0.200 ----- 0.108 0.775 0.158 RESID 12 (G): 13.113 ----- ----- -1.603 ----- -0.288 RESID 13 (L): 3.984 -0.688 ----- 2.455 1.874 0.808 RESID 14 (R): -5.399 0.092 ----- -0.680 -0.197 0.077 RESID 15 (S): 4.606 -0.034 ----- -0.010 1.073 0.602 RESID 16 (P): ----- 0.104 ----- 0.221 -0.151 ----- RESID 17 (Q): -1.039 0.040 ----- 0.661 0.764 -0.073 RESID 18 (A): 0.369 -0.190 ----- 0.192 1.129 -0.515 RESID 19 (K): -2.474 -0.305 ----- 1.712 -0.489 0.017 RESID 20 (A): -2.069 0.171 ----- -0.085 -0.169 -0.380 RESID 21 (R): -0.478 0.052 ----- 1.352 1.775 -0.038 RESID 22 (I): 2.623 -0.145 ----- 0.889 0.492 1.261 RESID 23 (N): 0.697 -0.055 ----- 0.438 0.562 0.465 RESID 24 (N): -0.813 0.019 ----- 0.723 -0.227 0.343 RESID 25 (L): 1.398 0.112 ----- -0.407 1.113 0.604 RESID 26 (A): 3.178 -0.203 ----- 0.941 -1.208 0.689 RESID 27 (S): 0.668 -0.269 ----- 1.995 -1.133 0.598 RESID 28 (A): -0.852 0.163 ----- 0.067 -0.676 0.152 RESID 29 (L): 0.346 -0.141 ----- -0.105 1.088 0.260 RESID 30 (S): 0.559 -0.064 ----- 1.082 0.081 -0.001 RESID 31 (T): -6.136 0.190 ----- -1.769 0.126 -0.331 RESID 32 (A): -0.047 0.091 ----- -0.541 0.976 0.266 RESID 33 (V): -1.694 0.318 ----- -1.500 0.685 -0.528 RESID 34 (G): -0.542 ----- ----- -0.506 ----- -0.666 RESID 35 (R): 0.198 0.055 ----- 1.007 0.037 0.203 RESID 36 (N): -2.178 0.091 ----- 0.766 0.320 0.617 RESID 37 (G): -1.489 ----- ----- -1.113 ----- -0.142 RESID 38 (V): 1.653 0.128 ----- -0.322 -0.159 0.802 RESID 39 (D): -0.354 -0.225 ----- 0.915 0.804 0.442 RESID 40 (V): 2.369 -0.196 ----- 2.476 0.914 -0.010 RESID 41 (N): 3.907 0.099 ----- 0.210 -0.653 0.688 RESID 42 (A): 2.231 -0.020 ----- 0.367 0.061 0.767 RESID 43 (F): -0.275 0.345 ----- -3.428 0.031 -0.129 RESID 44 (T): 2.367 0.274 ----- 2.465 -0.290 -0.033 RESID 45 (S): -0.222 -0.094 ----- 0.279 -0.298 0.258 RESID 46 (G): -0.637 ----- ----- 0.490 ----- 0.411 RESID 47 (L): 0.134 -0.146 ----- 1.124 1.016 0.781 RESID 48 (R): -0.494 -0.123 ----- 0.253 0.615 0.473 RESID 49 (A): 2.005 -0.106 ----- 0.376 -0.091 0.490 RESID 50 (T): -1.429 -0.254 ----- -0.037 -0.207 -0.202 RESID 51 (L): -1.579 -0.271 ----- 0.426 1.010 -0.683 RESID 52 (S): 1.115 0.058 ----- 0.307 -0.009 0.530 RESID 53 (N): 0.351 0.093 ----- 0.222 0.824 -0.146 RESID 54 (L): -0.487 0.015 ----- -0.423 1.125 -0.871 RESID 55 (G): 5.099 ----- ----- 1.706 ----- 0.173 RESID 56 (D): 1.966 0.020 ----- 1.785 -1.227 0.595 RESID 57 (S): -0.930 -0.093 ----- -0.134 0.936 0.045 RESID 58 (G): 1.357 ----- ----- 0.856 ----- 0.352 RESID 59 (M): 2.801 -0.332 ----- 1.299 0.263 0.377 RESID 60 (S): 8.787 -0.199 ----- 2.483 -2.774 0.739 RESID 61 (P): ----- -0.333 ----- 2.341 0.054 ----- RESID 62 (N): -3.535 -0.403 ----- 1.077 -1.882 -0.015 RESID 63 (E): -0.447 -0.371 ----- 1.131 8.745 -0.201 RESID 64 (A): -1.623 0.020 ----- -0.597 -0.208 0.825 RESID 65 (K): -1.407 -0.399 ----- 1.714 0.673 -0.803 RESID 66 (V): -2.295 -0.450 ----- 2.974 -0.507 -0.256 RESID 67 (E): 0.765 -0.104 ----- -1.536 3.162 -0.119 RESID 68 (V): 3.034 -0.521 ----- 1.399 -0.397 0.339 RESID 69 (L): -2.119 -0.059 ----- 0.841 0.764 -0.484 RESID 70 (L): -0.133 -0.004 ----- 0.290 0.409 0.752 RESID 71 (E): 3.191 -0.246 ----- 1.789 7.848 1.013 RESID 72 (A): 1.008 0.061 ----- 0.593 -0.390 0.934 RESID 73 (L): -0.353 -0.085 ----- 0.735 0.416 1.167 RESID 74 (T): -0.062 -0.273 ----- 1.412 -0.790 0.084 RESID 75 (A): 0.391 -0.640 ----- 0.720 0.971 0.969 RESID 76 (A): -2.277 -0.278 ----- 1.011 -0.484 0.969 RESID 77 (L): -2.173 0.054 ----- 0.261 -1.089 -0.514 RESID 78 (Q): 3.848 -0.199 ----- 0.210 4.138 0.777 RESID 79 (L): -0.651 -0.139 ----- 0.233 0.313 0.659 RESID 80 (L): 1.823 -0.199 ----- 0.991 2.445 -0.177 RESID 81 (S): -0.724 -0.358 ----- 0.925 0.506 0.117 RESID 82 (S): -1.198 0.052 ----- 0.089 0.114 -1.022 RESID 83 (S): -1.932 0.210 ----- 0.807 0.923 -0.457 RESID 84 (T): 1.987 0.076 ----- -0.427 0.407 0.388 RESID 85 (L): 10.630 0.184 ----- 1.071 1.897 1.177 RESID 86 (G): 4.865 ----- ----- -1.807 ----- -1.019 RESID 87 (A): 0.080 -0.205 ----- -0.167 -0.353 0.501 RESID 88 (V): 4.445 -0.482 ----- 0.271 -0.177 0.127 RESID 89 (D): 7.814 0.376 ----- -2.155 1.004 0.119 RESID 90 (T): 6.760 -0.154 ----- -0.243 -0.258 0.226 RESID 91 (T): -0.489 -0.100 ----- 0.644 0.337 0.408 RESID 92 (S): -2.753 0.052 ----- 0.057 0.934 0.057 RESID 93 (I): -1.064 0.065 ----- -0.180 0.941 0.115 RESID 94 (G): 1.292 ----- ----- -0.206 ----- 0.097 RESID 95 (L): 1.309 0.153 ----- 0.402 -0.518 0.038 RESID 96 (T): 2.928 -0.014 ----- -0.760 -0.592 -0.008 RESID 97 (S): 0.522 0.073 ----- 0.843 -0.063 0.260 RESID 98 (N): 2.559 -0.142 ----- 1.484 0.217 0.256 RESID 99 (S): 0.694 0.008 ----- 1.077 -0.175 0.269 RESID 100 (V): 2.008 0.281 ----- 2.253 1.737 0.441 RESID 101 (S): -3.293 -0.236 ----- 0.264 0.519 0.503 RESID 102 (K): -1.775 -0.103 ----- 0.569 0.710 0.291 RESID 103 (A): -2.096 0.104 ----- -0.494 2.039 -0.210 RESID 104 (V): -2.848 -0.423 ----- 0.265 -0.792 0.048 RESID 105 (A): 1.405 -0.381 ----- 0.897 0.088 0.581 RESID 106 (Q): -5.008 -0.127 ----- -0.057 6.187 -0.143 RESID 107 (A): -3.354 -0.111 ----- 0.099 3.229 0.222 RESID 108 (L): -5.161 0.173 ----- -1.607 0.224 0.298 DATA CS_STAT_INFO N RMS: 3.074 ppm Count: 104 Average Difference: -0.554 +/- 3.038 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 115 Average Difference: 0.059 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 107 Average Difference: -0.418 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 1.696 ppm Count: 98 Average Difference: -0.558 +/- 1.610 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 104 Average Difference: -0.199 +/- 0.482 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 116.062 1.050 RESID 2 (S): HA 4.500 4.500 4.036 0.464 RESID 2 (S): CA 58.547 58.547 57.865 0.682 RESID 2 (S): CB 63.820 63.820 64.238 -0.418 RESID 2 (S): H 8.748 8.748 8.000 0.748 RESID 3 (F): N 123.783 123.783 121.990 1.793 RESID 3 (F): HA 4.221 4.221 4.496 -0.275 RESID 3 (F): CA 61.091 61.091 58.733 2.358 RESID 3 (F): CB 38.867 38.867 38.555 0.312 RESID 3 (F): H 8.398 8.398 8.514 -0.116 RESID 4 (G): N 106.435 106.435 108.196 -1.761 RESID 4 (G): CA 47.219 47.219 46.764 0.456 RESID 4 (G): H 8.699 8.699 8.327 0.372 RESID 5 (L): N 121.041 121.041 119.575 1.466 RESID 5 (L): HA 4.131 4.131 4.295 -0.164 RESID 5 (L): CA 57.606 57.606 57.348 0.258 RESID 5 (L): CB 41.791 41.791 41.659 0.132 RESID 5 (L): H 7.590 7.590 7.358 0.232 RESID 6 (V): N 118.980 118.980 115.422 3.558 RESID 6 (V): HA 3.701 3.701 3.833 -0.132 RESID 6 (V): CA 65.768 65.768 65.604 0.164 RESID 6 (V): CB 32.323 32.323 31.480 0.843 RESID 6 (V): H 7.630 7.630 7.645 -0.015 RESID 7 (L): N 120.127 120.127 117.405 2.722 RESID 7 (L): HA 4.260 4.260 4.222 0.038 RESID 7 (L): CA 57.071 57.071 56.410 0.660 RESID 7 (L): CB 41.791 41.791 41.561 0.230 RESID 7 (L): H 8.171 8.171 7.498 0.673 RESID 8 (N): N 114.592 114.592 115.191 -0.599 RESID 8 (N): HA 4.824 4.824 4.749 0.075 RESID 8 (N): CA 52.723 52.723 53.371 -0.648 RESID 8 (N): CB 39.341 39.341 39.637 -0.296 RESID 8 (N): H 7.602 7.602 7.580 0.022 RESID 9 (S): N 116.029 116.029 116.611 -0.582 RESID 9 (S): HA 4.690 4.690 4.530 0.160 RESID 9 (S): CA 56.675 56.675 57.498 -0.823 RESID 9 (S): CB 64.210 64.210 63.520 0.690 RESID 9 (S): H 7.186 7.186 7.771 -0.585 RESID 10 (P): HA 4.439 4.439 4.460 -0.021 RESID 10 (P): CA 64.707 64.707 64.454 0.253 RESID 10 (P): CB 32.044 32.044 32.052 -0.008 RESID 11 (N): N 114.702 114.702 112.713 1.989 RESID 11 (N): HA 5.059 5.059 4.809 0.250 RESID 11 (N): CA 52.766 52.766 51.842 0.924 RESID 11 (N): CB 40.287 40.287 38.067 2.220 RESID 11 (N): H 8.150 8.150 7.794 0.356 RESID 12 (G): N 122.938 122.938 109.637 13.301 RESID 12 (G): CA 44.121 44.121 46.574 -2.453 RESID 12 (G): H 7.324 7.324 7.762 -0.438 RESID 13 (L): N 124.662 124.662 118.264 6.398 RESID 13 (L): HA 3.729 3.729 4.801 -1.072 RESID 13 (L): CA 58.020 58.020 54.512 3.508 RESID 13 (L): CB 43.685 43.685 43.316 0.369 RESID 13 (L): H 9.253 9.253 8.055 1.198 RESID 14 (R): N 113.071 113.071 119.116 -6.045 RESID 14 (R): HA 4.288 4.288 4.263 0.025 RESID 14 (R): CA 56.390 56.390 56.985 -0.595 RESID 14 (R): CB 30.039 30.039 30.305 -0.267 RESID 14 (R): H 8.168 8.168 7.914 0.254 RESID 15 (S): N 118.055 118.055 114.847 3.208 RESID 15 (S): HA 4.690 4.690 4.731 -0.041 RESID 15 (S): CA 57.520 57.520 57.220 0.300 RESID 15 (S): CB 65.463 65.463 64.669 0.794 RESID 15 (S): H 8.264 8.264 7.686 0.578 RESID 16 (P): HA 4.377 4.377 4.301 0.076 RESID 16 (P): CA 65.354 65.354 65.014 0.340 RESID 16 (P): CB 31.766 31.766 31.941 -0.175 RESID 17 (Q): N 117.374 117.374 117.611 -0.237 RESID 17 (Q): HA 4.115 4.115 4.043 0.072 RESID 17 (Q): CA 59.271 59.271 58.791 0.480 RESID 17 (Q): CB 27.894 27.894 27.175 0.718 RESID 17 (Q): H 8.661 8.661 8.835 -0.174 RESID 18 (A): N 122.904 122.904 122.299 0.605 RESID 18 (A): HA 3.869 3.869 4.112 -0.243 RESID 18 (A): CA 55.389 55.389 54.602 0.787 RESID 18 (A): CB 19.317 19.317 18.236 1.081 RESID 18 (A): H 7.785 7.785 7.544 0.241 RESID 19 (K): N 116.947 116.947 119.178 -2.231 RESID 19 (K): HA 3.752 3.752 3.986 -0.234 RESID 19 (K): CA 60.730 60.730 59.520 1.210 RESID 19 (K): CB 31.599 31.599 32.150 -0.551 RESID 19 (K): H 7.410 7.410 7.420 -0.010 RESID 20 (A): N 119.887 119.887 121.881 -1.994 RESID 20 (A): HA 4.171 4.171 4.007 0.164 RESID 20 (A): CA 55.009 55.009 55.065 -0.056 RESID 20 (A): CB 18.287 18.287 18.444 -0.157 RESID 20 (A): H 7.362 7.362 7.723 -0.361 RESID 21 (R): N 118.182 118.182 118.778 -0.596 RESID 21 (R): HA 4.048 4.048 4.008 0.040 RESID 21 (R): CA 60.592 60.592 59.234 1.358 RESID 21 (R): CB 32.016 32.016 30.285 1.730 RESID 21 (R): H 7.502 7.502 7.525 -0.023 RESID 22 (I): N 122.484 122.484 119.902 2.582 RESID 22 (I): HA 3.545 3.545 3.639 -0.094 RESID 22 (I): CA 66.010 66.010 65.333 0.677 RESID 22 (I): CB 38.004 38.004 37.508 0.496 RESID 22 (I): H 9.258 9.258 8.047 1.211 RESID 23 (N): N 119.721 119.721 118.652 1.069 RESID 23 (N): HA 4.277 4.277 4.318 -0.041 RESID 23 (N): CA 57.158 57.158 56.874 0.284 RESID 23 (N): CB 38.951 38.951 38.347 0.604 RESID 23 (N): H 8.395 8.395 7.998 0.397 RESID 24 (N): N 117.554 117.554 117.937 -0.383 RESID 24 (N): HA 4.495 4.495 4.489 0.006 RESID 24 (N): CA 56.459 56.459 55.675 0.784 RESID 24 (N): CB 37.954 37.954 37.960 -0.006 RESID 24 (N): H 8.002 8.002 7.681 0.321 RESID 25 (L): N 123.367 123.367 121.911 1.456 RESID 25 (L): HA 4.154 4.154 4.036 0.118 RESID 25 (L): CA 57.917 57.917 58.430 -0.513 RESID 25 (L): CB 42.933 42.933 41.861 1.072 RESID 25 (L): H 8.235 8.235 7.537 0.698 RESID 26 (A): N 123.137 123.137 120.077 3.060 RESID 26 (A): HA 3.869 3.869 4.072 -0.203 RESID 26 (A): CA 55.708 55.708 54.786 0.922 RESID 26 (A): CB 16.950 16.950 18.171 -1.220 RESID 26 (A): H 9.068 9.068 8.362 0.706 RESID 27 (S): N 113.809 113.809 113.095 0.714 RESID 27 (S): HA 4.182 4.182 4.486 -0.304 RESID 27 (S): CA 62.075 62.075 60.051 2.024 RESID 27 (S): CB 62.929 62.929 64.047 -1.118 RESID 27 (S): H 8.004 8.004 7.360 0.644 RESID 28 (A): N 124.782 124.782 125.619 -0.837 RESID 28 (A): HA 4.204 4.204 4.042 0.162 RESID 28 (A): CA 55.260 55.260 55.204 0.056 RESID 28 (A): CB 17.702 17.702 18.375 -0.673 RESID 28 (A): H 7.970 7.970 7.883 0.087 RESID 29 (L): N 117.907 117.907 117.678 0.229 RESID 29 (L): HA 3.824 3.824 3.959 -0.135 RESID 29 (L): CA 57.995 57.995 58.177 -0.182 RESID 29 (L): CB 42.526 42.526 41.467 1.059 RESID 29 (L): H 8.960 8.960 8.694 0.266 RESID 30 (S): N 112.859 112.859 111.972 0.887 RESID 30 (S): HA 4.076 4.076 4.143 -0.067 RESID 30 (S): CA 61.998 61.998 60.860 1.138 RESID 30 (S): CB 63.012 63.012 62.911 0.101 RESID 30 (S): H 7.951 7.951 7.958 -0.007 RESID 31 (T): N 109.820 109.820 115.733 -5.913 RESID 31 (T): HA 4.472 4.472 4.257 0.215 RESID 31 (T): CA 62.731 62.731 64.474 -1.743 RESID 31 (T): CB 69.362 69.362 69.180 0.183 RESID 31 (T): H 7.164 7.164 7.477 -0.313 RESID 32 (A): N 122.926 122.926 122.952 -0.026 RESID 32 (A): HA 4.427 4.427 4.341 0.086 RESID 32 (A): CA 53.085 53.085 53.606 -0.521 RESID 32 (A): CB 20.626 20.626 19.655 0.971 RESID 32 (A): H 7.997 7.997 7.729 0.268 RESID 33 (V): N 116.339 116.339 118.119 -1.780 RESID 33 (V): HA 4.461 4.461 4.128 0.333 RESID 33 (V): CA 61.601 61.601 63.197 -1.596 RESID 33 (V): CB 32.629 32.629 31.878 0.751 RESID 33 (V): H 7.550 7.550 8.102 -0.552 RESID 34 (G): N 113.114 113.114 113.690 -0.576 RESID 34 (G): CA 45.269 45.269 45.789 -0.520 RESID 34 (G): H 7.886 7.886 8.553 -0.667 RESID 35 (R): N 120.709 120.709 120.486 0.223 RESID 35 (R): HA 4.383 4.383 4.323 0.060 RESID 35 (R): CA 57.900 57.900 56.881 1.019 RESID 35 (R): CB 29.872 29.872 29.853 0.019 RESID 35 (R): H 8.773 8.773 8.561 0.212 RESID 36 (N): N 114.578 114.578 116.814 -2.236 RESID 36 (N): HA 4.824 4.824 4.738 0.086 RESID 36 (N): CA 53.094 53.094 52.324 0.770 RESID 36 (N): CB 38.617 38.617 38.270 0.347 RESID 36 (N): H 8.628 8.628 8.012 0.616 RESID 37 (G): N 108.462 108.462 109.935 -1.473 RESID 37 (G): CA 44.717 44.717 45.896 -1.179 RESID 37 (G): H 7.880 7.880 8.066 -0.185 RESID 38 (V): N 121.761 121.761 120.082 1.679 RESID 38 (V): HA 4.377 4.377 4.275 0.102 RESID 38 (V): CA 61.066 61.066 61.528 -0.462 RESID 38 (V): CB 33.771 33.771 34.210 -0.439 RESID 38 (V): H 8.565 8.565 7.740 0.825 RESID 39 (D): N 127.585 127.585 127.705 -0.120 RESID 39 (D): HA 4.651 4.651 4.865 -0.214 RESID 39 (D): CA 53.845 53.845 53.014 0.831 RESID 39 (D): CB 41.429 41.429 41.056 0.374 RESID 39 (D): H 9.007 9.007 8.598 0.409 RESID 40 (V): N 129.021 129.021 125.549 3.472 RESID 40 (V): HA 3.495 3.495 3.716 -0.221 RESID 40 (V): CA 67.399 67.399 65.736 1.663 RESID 40 (V): CB 32.351 32.351 31.677 0.674 RESID 40 (V): H 8.632 8.632 8.437 0.195 RESID 41 (N): N 122.301 122.301 118.418 3.883 RESID 41 (N): HA 4.450 4.450 4.483 -0.033 RESID 41 (N): CA 57.011 57.011 56.517 0.494 RESID 41 (N): CB 37.837 37.837 38.272 -0.435 RESID 41 (N): H 8.673 8.673 8.388 0.285 RESID 42 (A): N 124.313 124.313 121.877 2.436 RESID 42 (A): HA 4.198 4.198 4.277 -0.079 RESID 42 (A): CA 54.871 54.871 54.178 0.692 RESID 42 (A): CB 18.677 18.677 18.764 -0.087 RESID 42 (A): H 8.420 8.420 7.643 0.777 RESID 43 (F): N 119.198 119.198 119.179 0.019 RESID 43 (F): HA 4.483 4.483 4.204 0.279 RESID 43 (F): CA 58.167 58.167 61.501 -3.334 RESID 43 (F): CB 39.174 39.174 39.372 -0.198 RESID 43 (F): H 8.611 8.611 8.618 -0.007 RESID 44 (T): N 116.700 116.700 114.462 2.238 RESID 44 (T): HA 4.349 4.349 4.123 0.226 RESID 44 (T): CA 68.443 68.443 66.085 2.358 RESID 44 (T): CB 68.248 68.248 68.632 -0.384 RESID 44 (T): H 8.881 8.881 8.845 0.036 RESID 45 (S): N 116.018 116.018 116.315 -0.297 RESID 45 (S): HA 4.117 4.117 4.205 -0.088 RESID 45 (S): CA 62.507 62.507 61.485 1.022 RESID 45 (S): CB 62.706 62.706 62.344 0.362 RESID 45 (S): H 8.020 8.020 7.924 0.096 RESID 46 (G): N 108.460 108.460 109.694 -1.234 RESID 46 (G): CA 47.106 47.106 46.444 0.662 RESID 46 (G): H 7.871 7.871 7.481 0.390 RESID 47 (L): N 123.148 123.148 122.447 0.701 RESID 47 (L): HA 3.830 3.830 3.851 -0.021 RESID 47 (L): CA 58.340 58.340 57.577 0.763 RESID 47 (L): CB 42.432 42.432 41.610 0.822 RESID 47 (L): H 8.221 8.221 7.413 0.808 RESID 48 (R): N 118.694 118.694 119.028 -0.334 RESID 48 (R): HA 3.847 3.847 3.985 -0.138 RESID 48 (R): CA 60.238 60.238 59.832 0.406 RESID 48 (R): CB 30.345 30.345 29.834 0.511 RESID 48 (R): H 8.646 8.646 8.201 0.445 RESID 49 (A): N 122.114 122.114 120.868 1.246 RESID 49 (A): HA 4.159 4.159 4.233 -0.074 RESID 49 (A): CA 55.208 55.208 54.955 0.253 RESID 49 (A): CB 18.092 18.092 18.145 -0.053 RESID 49 (A): H 8.078 8.078 7.505 0.573 RESID 50 (T): N 115.708 115.708 116.942 -1.234 RESID 50 (T): HA 3.696 3.696 3.987 -0.291 RESID 50 (T): CA 67.692 67.692 67.326 0.366 RESID 50 (T): CB 68.599 68.599 68.928 -0.329 RESID 50 (T): H 7.577 7.577 7.910 -0.333 RESID 51 (L): N 121.108 121.108 122.789 -1.681 RESID 51 (L): HA 3.791 3.791 4.130 -0.339 RESID 51 (L): CA 58.253 58.253 57.661 0.592 RESID 51 (L): CB 41.986 41.986 40.876 1.110 RESID 51 (L): H 8.014 8.014 8.753 -0.739 RESID 52 (S): N 115.122 115.122 114.254 0.868 RESID 52 (S): HA 4.154 4.154 4.089 0.065 RESID 52 (S): CA 61.765 61.765 61.522 0.243 RESID 52 (S): CB 62.901 62.901 62.844 0.057 RESID 52 (S): H 8.442 8.442 7.981 0.461 RESID 53 (N): N 119.438 119.438 119.828 -0.390 RESID 53 (N): HA 4.640 4.640 4.504 0.136 RESID 53 (N): CA 55.993 55.993 56.119 -0.126 RESID 53 (N): CB 39.508 39.508 38.715 0.792 RESID 53 (N): H 7.705 7.705 7.961 -0.256 RESID 54 (L): N 120.042 120.042 120.779 -0.737 RESID 54 (L): HA 4.193 4.193 4.188 0.005 RESID 54 (L): CA 57.115 57.115 57.364 -0.249 RESID 54 (L): CB 42.989 42.989 41.949 1.040 RESID 54 (L): H 7.811 7.811 8.562 -0.750 RESID 55 (G): N 109.450 109.450 105.644 3.806 RESID 55 (G): CA 47.676 47.676 46.436 1.240 RESID 55 (G): H 8.074 8.074 8.223 -0.149 RESID 56 (D): N 121.016 121.016 118.118 2.898 RESID 56 (D): HA 4.757 4.757 4.841 -0.084 RESID 56 (D): CA 54.811 54.811 53.505 1.306 RESID 56 (D): CB 40.538 40.538 41.336 -0.798 RESID 56 (D): H 8.144 8.144 7.451 0.693 RESID 57 (S): N 113.978 113.978 114.891 -0.913 RESID 57 (S): HA 4.305 4.305 4.388 -0.083 RESID 57 (S): CA 60.031 60.031 59.988 0.043 RESID 57 (S): CB 65.212 65.212 64.269 0.943 RESID 57 (S): H 7.742 7.742 7.927 -0.185 RESID 58 (G): N 110.315 110.315 107.730 2.585 RESID 58 (G): CA 45.690 45.690 44.944 0.746 RESID 58 (G): H 8.306 8.306 7.793 0.513 RESID 59 (M): N 120.024 120.024 116.664 3.360 RESID 59 (M): HA 4.416 4.416 4.819 -0.403 RESID 59 (M): CA 56.597 56.597 54.835 1.762 RESID 59 (M): CB 34.328 34.328 34.192 0.136 RESID 59 (M): H 7.686 7.686 7.340 0.346 RESID 60 (S): N 122.795 122.795 114.077 8.718 RESID 60 (S): HA 4.601 4.601 4.793 -0.192 RESID 60 (S): CA 57.598 57.598 54.745 2.853 RESID 60 (S): CB 62.511 62.511 65.192 -2.680 RESID 60 (S): H 9.088 9.088 8.341 0.747 RESID 61 (P): HA 4.215 4.215 4.533 -0.318 RESID 61 (P): CA 66.622 66.622 64.278 2.345 RESID 61 (P): CB 31.961 31.961 31.944 0.017 RESID 62 (N): N 113.170 113.170 116.591 -3.421 RESID 62 (N): HA 4.377 4.377 4.782 -0.405 RESID 62 (N): CA 56.416 56.416 55.251 1.165 RESID 62 (N): CB 38.004 38.004 39.985 -1.981 RESID 62 (N): H 8.389 8.389 8.448 -0.059 RESID 63 (E): N 120.222 120.222 120.650 -0.428 RESID 63 (E): HA 3.752 3.752 4.137 -0.385 RESID 63 (E): CA 59.668 59.668 58.566 1.102 RESID 63 (E): CB 37.837 37.837 29.103 8.734 RESID 63 (E): H 7.428 7.428 7.575 -0.147 RESID 64 (A): N 120.568 120.568 122.109 -1.541 RESID 64 (A): HA 4.076 4.076 4.062 0.014 RESID 64 (A): CA 54.820 54.820 55.419 -0.599 RESID 64 (A): CB 18.342 18.342 18.558 -0.216 RESID 64 (A): H 8.640 8.640 7.790 0.850 RESID 65 (K): N 115.104 115.104 116.691 -1.587 RESID 65 (K): HA 3.623 3.623 4.023 -0.400 RESID 65 (K): CA 60.876 60.876 59.190 1.686 RESID 65 (K): CB 32.852 32.852 32.189 0.663 RESID 65 (K): H 7.472 7.472 8.287 -0.815 RESID 66 (V): N 116.911 116.911 119.272 -2.361 RESID 66 (V): HA 3.551 3.551 4.001 -0.450 RESID 66 (V): CA 67.304 67.304 64.380 2.924 RESID 66 (V): CB 31.543 31.543 32.098 -0.555 RESID 66 (V): H 7.045 7.045 7.276 -0.231 RESID 67 (E): N 120.755 120.755 120.043 0.712 RESID 67 (E): HA 4.042 4.042 4.097 -0.055 RESID 67 (E): CA 58.409 58.409 59.965 -1.556 RESID 67 (E): CB 32.935 32.935 29.731 3.204 RESID 67 (E): H 8.439 8.439 8.638 -0.199 RESID 68 (V): N 119.280 119.280 116.668 2.612 RESID 68 (V): HA 3.355 3.355 3.620 -0.265 RESID 68 (V): CA 67.433 67.433 66.269 1.163 RESID 68 (V): CB 30.652 30.652 30.924 -0.272 RESID 68 (V): H 8.473 8.473 8.073 0.400 RESID 69 (L): N 117.578 117.578 119.794 -2.216 RESID 69 (L): HA 3.958 3.958 3.999 -0.041 RESID 69 (L): CA 58.357 58.357 57.504 0.853 RESID 69 (L): CB 42.098 42.098 41.325 0.773 RESID 69 (L): H 7.292 7.292 7.742 -0.450 RESID 70 (L): N 118.482 118.482 118.901 -0.419 RESID 70 (L): HA 3.981 3.981 3.945 0.036 RESID 70 (L): CA 58.374 58.374 57.758 0.616 RESID 70 (L): CB 42.181 42.181 41.902 0.279 RESID 70 (L): H 8.237 8.237 7.409 0.828 RESID 71 (E): N 123.582 123.582 119.739 3.843 RESID 71 (E): HA 3.724 3.724 3.944 -0.220 RESID 71 (E): CA 61.083 61.083 59.621 1.462 RESID 71 (E): CB 37.308 37.308 29.673 7.635 RESID 71 (E): H 8.915 8.915 8.095 0.820 RESID 72 (A): N 123.321 123.321 121.532 1.789 RESID 72 (A): HA 4.064 4.064 4.013 0.051 RESID 72 (A): CA 55.700 55.700 55.225 0.475 RESID 72 (A): CB 17.841 17.841 18.533 -0.692 RESID 72 (A): H 8.994 8.994 8.245 0.750 RESID 73 (L): N 118.574 118.574 119.011 -0.437 RESID 73 (L): HA 3.958 3.958 4.030 -0.072 RESID 73 (L): CA 58.236 58.236 57.510 0.726 RESID 73 (L): CB 42.348 42.348 41.932 0.416 RESID 73 (L): H 8.544 8.544 7.337 1.207 RESID 74 (T): N 115.785 115.785 115.861 -0.076 RESID 74 (T): HA 3.578 3.578 3.844 -0.266 RESID 74 (T): CA 68.727 68.727 67.367 1.360 RESID 74 (T): CB 67.691 67.691 68.496 -0.805 RESID 74 (T): H 8.137 8.137 8.043 0.094 RESID 75 (A): N 123.543 123.543 123.192 0.351 RESID 75 (A): HA 3.696 3.696 4.356 -0.660 RESID 75 (A): CA 55.562 55.562 54.889 0.673 RESID 75 (A): CB 19.373 19.373 18.450 0.923 RESID 75 (A): H 8.585 8.585 7.603 0.982 RESID 76 (A): N 118.729 118.729 120.827 -2.098 RESID 76 (A): HA 3.774 3.774 4.045 -0.271 RESID 76 (A): CA 55.441 55.441 54.429 1.012 RESID 76 (A): CB 18.148 18.148 18.611 -0.463 RESID 76 (A): H 8.199 8.199 7.244 0.955 RESID 77 (L): N 117.321 117.321 119.455 -2.134 RESID 77 (L): HA 3.875 3.875 3.820 0.055 RESID 77 (L): CA 58.202 58.202 57.919 0.283 RESID 77 (L): CB 40.622 40.622 41.704 -1.082 RESID 77 (L): H 8.265 8.265 8.773 -0.508 RESID 78 (Q): N 121.687 121.687 117.862 3.825 RESID 78 (Q): HA 3.813 3.813 4.002 -0.189 RESID 78 (Q): CA 58.633 58.633 58.432 0.201 RESID 78 (Q): CB 32.439 32.439 28.282 4.157 RESID 78 (Q): H 8.776 8.776 8.021 0.755 RESID 79 (L): N 120.042 120.042 120.494 -0.452 RESID 79 (L): HA 4.008 4.008 4.145 -0.137 RESID 79 (L): CA 57.736 57.736 57.582 0.154 RESID 79 (L): CB 42.543 42.543 42.208 0.335 RESID 79 (L): H 7.990 7.990 7.336 0.654 RESID 80 (L): N 122.157 122.157 120.390 1.767 RESID 80 (L): HA 3.824 3.824 4.020 -0.196 RESID 80 (L): CA 58.089 58.089 57.073 1.016 RESID 80 (L): CB 42.404 42.404 39.954 2.450 RESID 80 (L): H 8.454 8.454 8.437 0.017 RESID 81 (S): N 114.179 114.179 114.643 -0.464 RESID 81 (S): HA 3.897 3.897 4.239 -0.342 RESID 81 (S): CA 61.756 61.756 60.953 0.804 RESID 81 (S): CB 63.486 63.486 63.013 0.473 RESID 81 (S): H 8.006 8.006 7.841 0.165 RESID 82 (S): N 113.392 113.392 113.966 -0.574 RESID 82 (S): HA 4.718 4.718 4.645 0.073 RESID 82 (S): CA 57.718 57.718 58.144 -0.426 RESID 82 (S): CB 64.377 64.377 64.325 0.052 RESID 82 (S): H 7.160 7.160 8.022 -0.862 RESID 83 (S): N 117.607 117.607 117.478 0.129 RESID 83 (S): HA 4.885 4.885 4.687 0.198 RESID 83 (S): CA 59.263 59.263 58.334 0.929 RESID 83 (S): CB 65.352 65.352 64.682 0.670 RESID 83 (S): H 7.369 7.369 7.738 -0.369 RESID 84 (T): N 117.656 117.656 115.694 1.962 RESID 84 (T): HA 4.545 4.545 4.466 0.079 RESID 84 (T): CA 62.006 62.006 62.442 -0.436 RESID 84 (T): CB 69.724 69.724 69.318 0.406 RESID 84 (T): H 8.488 8.488 8.096 0.392 RESID 85 (L): N 130.429 130.429 119.663 10.766 RESID 85 (L): HA 4.288 4.288 4.104 0.184 RESID 85 (L): CA 56.295 56.295 55.232 1.063 RESID 85 (L): CB 42.390 42.390 40.478 1.912 RESID 85 (L): H 8.878 8.878 7.702 1.176 RESID 86 (G): N 112.150 112.150 107.166 4.984 RESID 86 (G): CA 43.802 43.802 45.612 -1.810 RESID 86 (G): H 7.901 7.901 8.907 -1.006 RESID 87 (A): N 122.559 122.559 122.505 0.054 RESID 87 (A): HA 4.284 4.284 4.486 -0.202 RESID 87 (A): CA 51.955 51.955 52.119 -0.164 RESID 87 (A): CB 19.345 19.345 19.701 -0.356 RESID 87 (A): H 8.113 8.113 7.610 0.503 RESID 88 (V): N 122.375 122.375 117.938 4.437 RESID 88 (V): HA 3.807 3.807 4.289 -0.482 RESID 88 (V): CA 62.964 62.964 62.693 0.271 RESID 88 (V): CB 32.629 32.629 32.800 -0.171 RESID 88 (V): H 8.447 8.447 8.319 0.128 RESID 89 (D): N 127.408 127.408 119.468 7.940 RESID 89 (D): HA 4.858 4.858 4.481 0.377 RESID 89 (D): CA 52.602 52.602 54.761 -2.159 RESID 89 (D): CB 40.817 40.817 39.832 0.985 RESID 89 (D): H 8.570 8.570 8.451 0.119 RESID 90 (T): N 116.481 116.481 109.863 6.618 RESID 90 (T): HA 3.953 3.953 4.100 -0.147 RESID 90 (T): CA 63.879 63.879 64.165 -0.286 RESID 90 (T): CB 68.833 68.833 69.074 -0.241 RESID 90 (T): H 8.539 8.539 8.304 0.235 RESID 91 (T): N 114.681 114.681 115.899 -1.218 RESID 91 (T): HA 4.182 4.182 4.294 -0.112 RESID 91 (T): CA 64.750 64.750 64.122 0.628 RESID 91 (T): CB 69.055 69.055 68.730 0.325 RESID 91 (T): H 8.335 8.335 7.895 0.440 RESID 92 (S): N 114.236 114.236 116.296 -2.060 RESID 92 (S): HA 4.668 4.668 4.665 0.003 RESID 92 (S): CA 58.460 58.460 58.240 0.220 RESID 92 (S): CB 64.433 64.433 63.783 0.649 RESID 92 (S): H 7.642 7.642 7.616 0.026 RESID 93 (I): N 122.128 122.128 123.221 -1.093 RESID 93 (I): HA 3.813 3.813 3.739 0.074 RESID 93 (I): CA 65.130 65.130 65.369 -0.239 RESID 93 (I): CB 38.199 38.199 37.272 0.927 RESID 93 (I): H 7.276 7.276 7.193 0.083 RESID 94 (G): N 108.426 108.426 107.155 1.271 RESID 94 (G): CA 46.999 46.999 47.167 -0.168 RESID 94 (G): H 8.756 8.756 8.688 0.068 RESID 95 (L): N 123.674 123.674 122.677 0.997 RESID 95 (L): HA 4.282 4.282 4.103 0.179 RESID 95 (L): CA 58.029 58.029 57.659 0.370 RESID 95 (L): CB 41.262 41.262 41.566 -0.304 RESID 95 (L): H 7.568 7.568 7.469 0.099 RESID 96 (T): N 119.717 119.717 116.134 3.583 RESID 96 (T): HA 3.837 3.837 3.811 0.026 RESID 96 (T): CA 66.683 66.683 67.426 -0.743 RESID 96 (T): CB 67.969 67.969 68.504 -0.535 RESID 96 (T): H 8.430 8.430 8.664 -0.234 RESID 97 (S): N 117.285 117.285 116.515 0.770 RESID 97 (S): HA 4.094 4.094 4.111 -0.017 RESID 97 (S): CA 62.507 62.507 61.895 0.612 RESID 97 (S): CB 62.845 62.845 63.084 -0.239 RESID 97 (S): H 9.000 9.000 8.701 0.299 RESID 98 (N): N 121.846 121.846 119.998 1.848 RESID 98 (N): HA 4.388 4.388 4.571 -0.183 RESID 98 (N): CA 56.882 56.882 55.603 1.279 RESID 98 (N): CB 38.834 38.834 38.555 0.279 RESID 98 (N): H 7.939 7.939 7.720 0.219 RESID 99 (S): N 117.585 117.585 116.797 0.788 RESID 99 (S): HA 4.204 4.204 4.163 0.041 RESID 99 (S): CA 62.886 62.886 62.515 0.371 RESID 99 (S): CB 62.984 62.984 63.130 -0.146 RESID 99 (S): H 8.370 8.370 8.065 0.305 RESID 100 (V): N 121.524 121.524 119.023 2.501 RESID 100 (V): HA 3.551 3.551 3.215 0.336 RESID 100 (V): CA 67.951 67.951 66.135 1.816 RESID 100 (V): CB 31.654 31.654 30.248 1.406 RESID 100 (V): H 8.565 8.565 8.074 0.491 RESID 101 (S): N 113.005 113.005 116.431 -3.426 RESID 101 (S): HA 3.875 3.875 4.112 -0.237 RESID 101 (S): CA 62.326 62.326 62.086 0.240 RESID 101 (S): CB 63.263 63.263 62.783 0.480 RESID 101 (S): H 8.272 8.272 7.727 0.545 RESID 102 (K): N 119.357 119.357 121.267 -1.910 RESID 102 (K): HA 4.020 4.020 4.123 -0.103 RESID 102 (K): CA 59.599 59.599 59.029 0.570 RESID 102 (K): CB 33.143 33.143 32.423 0.720 RESID 102 (K): H 7.953 7.953 7.648 0.305 RESID 103 (A): N 120.882 120.882 122.955 -2.073 RESID 103 (A): HA 4.243 4.243 4.148 0.095 RESID 103 (A): CA 54.587 54.587 55.065 -0.478 RESID 103 (A): CB 20.626 20.626 18.602 2.025 RESID 103 (A): H 8.049 8.049 8.261 -0.212 RESID 104 (V): N 116.191 116.191 118.931 -2.740 RESID 104 (V): HA 3.249 3.249 3.633 -0.384 RESID 104 (V): CA 67.114 67.114 66.990 0.124 RESID 104 (V): CB 31.014 31.014 31.918 -0.904 RESID 104 (V): H 8.572 8.572 8.470 0.102 RESID 105 (A): N 121.884 121.884 120.523 1.361 RESID 105 (A): HA 3.891 3.891 4.267 -0.376 RESID 105 (A): CA 55.303 55.303 54.439 0.864 RESID 105 (A): CB 18.482 18.482 18.390 0.092 RESID 105 (A): H 8.347 8.347 7.779 0.568 RESID 106 (Q): N 113.657 113.657 118.091 -4.434 RESID 106 (Q): HA 4.031 4.031 4.116 -0.085 RESID 106 (Q): CA 58.348 58.348 58.370 -0.022 RESID 106 (Q): CB 35.247 35.247 29.080 6.167 RESID 106 (Q): H 7.838 7.838 7.933 -0.095 RESID 107 (A): N 117.818 117.818 120.608 -2.790 RESID 107 (A): HA 4.254 4.254 4.368 -0.114 RESID 107 (A): CA 54.155 54.155 53.934 0.221 RESID 107 (A): CB 22.158 22.158 19.094 3.064 RESID 107 (A): H 8.145 8.145 7.850 0.295 RESID 108 (L): N 113.428 113.428 118.595 -5.167 RESID 108 (L): HA 4.422 4.422 4.249 0.173 RESID 108 (L): CA 54.405 54.405 56.056 -1.651 RESID 108 (L): CB 42.655 42.655 42.416 0.239 RESID 108 (L): H 8.341 8.341 8.074 0.267 N HA C CA CB H RESID 3 (F): 1.793 -0.275 ----- 2.358 0.312 -0.116 RESID 4 (G): -1.761 ----- ----- 0.456 ----- 0.372 RESID 5 (L): 1.466 -0.164 ----- 0.258 0.132 0.232 RESID 6 (V): 3.558 -0.132 ----- 0.164 0.843 -0.015 RESID 7 (L): 2.722 0.038 ----- 0.660 0.230 0.673 RESID 8 (N): -0.599 0.075 ----- -0.648 -0.296 0.022 RESID 9 (S): -0.582 0.160 ----- -0.823 0.690 -0.585 RESID 10 (P): ----- -0.021 ----- 0.253 -0.008 ----- RESID 11 (N): 1.989 0.250 ----- 0.924 2.220 0.356 RESID 12 (G): 13.301 ----- ----- -2.453 ----- -0.438 RESID 13 (L): 6.398 -1.072 ----- 3.508 0.369 1.198 RESID 14 (R): -6.045 0.025 ----- -0.595 -0.267 0.254 RESID 15 (S): 3.208 -0.041 ----- 0.300 0.794 0.578 RESID 16 (P): ----- 0.076 ----- 0.340 -0.175 ----- RESID 17 (Q): -0.237 0.072 ----- 0.480 0.718 -0.174 RESID 18 (A): 0.605 -0.243 ----- 0.787 1.081 0.241 RESID 19 (K): -2.231 -0.234 ----- 1.210 -0.551 -0.010 RESID 20 (A): -1.994 0.164 ----- -0.056 -0.157 -0.361 RESID 21 (R): -0.596 0.040 ----- 1.358 1.730 -0.023 RESID 22 (I): 2.582 -0.094 ----- 0.677 0.496 1.211 RESID 23 (N): 1.069 -0.041 ----- 0.284 0.604 0.397 RESID 24 (N): -0.383 0.006 ----- 0.784 -0.006 0.321 RESID 25 (L): 1.456 0.118 ----- -0.513 1.072 0.698 RESID 26 (A): 3.060 -0.203 ----- 0.922 -1.220 0.706 RESID 27 (S): 0.714 -0.304 ----- 2.024 -1.118 0.644 RESID 28 (A): -0.837 0.162 ----- 0.056 -0.673 0.087 RESID 29 (L): 0.229 -0.135 ----- -0.182 1.059 0.266 RESID 30 (S): 0.887 -0.067 ----- 1.138 0.101 -0.007 RESID 31 (T): -5.913 0.215 ----- -1.743 0.183 -0.313 RESID 32 (A): -0.026 0.086 ----- -0.521 0.971 0.268 RESID 33 (V): -1.780 0.333 ----- -1.596 0.751 -0.552 RESID 34 (G): -0.576 ----- ----- -0.520 ----- -0.667 RESID 35 (R): 0.223 0.060 ----- 1.019 0.019 0.212 RESID 36 (N): -2.236 0.086 ----- 0.770 0.347 0.616 RESID 37 (G): -1.473 ----- ----- -1.179 ----- -0.185 RESID 38 (V): 1.679 0.102 ----- -0.462 -0.439 0.825 RESID 39 (D): -0.120 -0.214 ----- 0.831 0.374 0.409 RESID 40 (V): 3.472 -0.221 ----- 1.663 0.674 0.195 RESID 41 (N): 3.883 -0.033 ----- 0.494 -0.435 0.285 RESID 42 (A): 2.436 -0.079 ----- 0.692 -0.087 0.777 RESID 43 (F): 0.019 0.279 ----- -3.334 -0.198 -0.007 RESID 44 (T): 2.238 0.226 ----- 2.358 -0.384 0.036 RESID 45 (S): -0.297 -0.088 ----- 1.022 0.362 0.096 RESID 46 (G): -1.234 ----- ----- 0.662 ----- 0.390 RESID 47 (L): 0.701 -0.021 ----- 0.763 0.822 0.808 RESID 48 (R): -0.334 -0.138 ----- 0.406 0.511 0.445 RESID 49 (A): 1.246 -0.074 ----- 0.253 -0.053 0.573 RESID 50 (T): -1.234 -0.291 ----- 0.366 -0.329 -0.333 RESID 51 (L): -1.681 -0.339 ----- 0.592 1.110 -0.739 RESID 52 (S): 0.868 0.065 ----- 0.243 0.057 0.461 RESID 53 (N): -0.390 0.136 ----- -0.126 0.792 -0.256 RESID 54 (L): -0.737 0.005 ----- -0.249 1.040 -0.750 RESID 55 (G): 3.806 ----- ----- 1.240 ----- -0.149 RESID 56 (D): 2.898 -0.084 ----- 1.306 -0.798 0.693 RESID 57 (S): -0.913 -0.083 ----- 0.043 0.943 -0.185 RESID 58 (G): 2.585 ----- ----- 0.746 ----- 0.513 RESID 59 (M): 3.360 -0.403 ----- 1.762 0.136 0.346 RESID 60 (S): 8.718 -0.192 ----- 2.853 -2.680 0.747 RESID 61 (P): ----- -0.318 ----- 2.345 0.017 ----- RESID 62 (N): -3.421 -0.405 ----- 1.165 -1.981 -0.059 RESID 63 (E): -0.428 -0.385 ----- 1.102 8.734 -0.147 RESID 64 (A): -1.541 0.014 ----- -0.599 -0.216 0.850 RESID 65 (K): -1.587 -0.400 ----- 1.686 0.663 -0.815 RESID 66 (V): -2.361 -0.450 ----- 2.924 -0.555 -0.231 RESID 67 (E): 0.712 -0.055 ----- -1.556 3.204 -0.199 RESID 68 (V): 2.612 -0.265 ----- 1.163 -0.272 0.400 RESID 69 (L): -2.216 -0.041 ----- 0.853 0.773 -0.450 RESID 70 (L): -0.419 0.036 ----- 0.616 0.279 0.828 RESID 71 (E): 3.843 -0.220 ----- 1.462 7.635 0.820 RESID 72 (A): 1.789 0.051 ----- 0.475 -0.692 0.750 RESID 73 (L): -0.437 -0.072 ----- 0.726 0.416 1.207 RESID 74 (T): -0.076 -0.266 ----- 1.360 -0.805 0.094 RESID 75 (A): 0.351 -0.660 ----- 0.673 0.923 0.982 RESID 76 (A): -2.098 -0.271 ----- 1.012 -0.463 0.955 RESID 77 (L): -2.134 0.055 ----- 0.283 -1.082 -0.508 RESID 78 (Q): 3.825 -0.189 ----- 0.201 4.157 0.755 RESID 79 (L): -0.452 -0.137 ----- 0.154 0.335 0.654 RESID 80 (L): 1.767 -0.196 ----- 1.016 2.450 0.017 RESID 81 (S): -0.464 -0.342 ----- 0.804 0.473 0.165 RESID 82 (S): -0.574 0.073 ----- -0.426 0.052 -0.862 RESID 83 (S): 0.129 0.198 ----- 0.929 0.670 -0.369 RESID 84 (T): 1.962 0.079 ----- -0.436 0.406 0.392 RESID 85 (L): 10.766 0.184 ----- 1.063 1.912 1.176 RESID 86 (G): 4.984 ----- ----- -1.810 ----- -1.006 RESID 87 (A): 0.054 -0.202 ----- -0.164 -0.356 0.503 RESID 88 (V): 4.437 -0.482 ----- 0.271 -0.171 0.128 RESID 89 (D): 7.940 0.377 ----- -2.159 0.985 0.119 RESID 90 (T): 6.618 -0.147 ----- -0.286 -0.241 0.235 RESID 91 (T): -1.218 -0.112 ----- 0.628 0.325 0.440 RESID 92 (S): -2.060 0.003 ----- 0.220 0.649 0.026 RESID 93 (I): -1.093 0.074 ----- -0.239 0.927 0.083 RESID 94 (G): 1.271 ----- ----- -0.168 ----- 0.068 RESID 95 (L): 0.997 0.179 ----- 0.370 -0.304 0.099 RESID 96 (T): 3.583 0.026 ----- -0.743 -0.535 -0.234 RESID 97 (S): 0.770 -0.017 ----- 0.612 -0.239 0.299 RESID 98 (N): 1.848 -0.183 ----- 1.279 0.279 0.219 RESID 99 (S): 0.788 0.041 ----- 0.371 -0.146 0.305 RESID 100 (V): 2.501 0.336 ----- 1.816 1.406 0.491 RESID 101 (S): -3.426 -0.237 ----- 0.240 0.480 0.545 RESID 102 (K): -1.910 -0.103 ----- 0.570 0.720 0.305 RESID 103 (A): -2.073 0.095 ----- -0.478 2.025 -0.212 RESID 104 (V): -2.740 -0.384 ----- 0.124 -0.904 0.102 RESID 105 (A): 1.361 -0.376 ----- 0.864 0.092 0.568 RESID 106 (Q): -4.434 -0.085 ----- -0.022 6.167 -0.095 RESID 107 (A): -2.790 -0.114 ----- 0.221 3.064 0.295 RESID 108 (L): -5.167 0.173 ----- -1.651 0.239 0.267 DATA CS_STAT_INFO N RMS: 3.120 ppm Count: 104 Average Difference: -0.671 +/- 3.061 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 115 Average Difference: 0.060 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 107 Average Difference: -0.407 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.673 ppm Count: 98 Average Difference: -0.538 +/- 1.592 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 104 Average Difference: -0.210 +/- 0.480 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 116.924 0.188 RESID 2 (S): HA 4.500 4.500 4.039 0.461 RESID 2 (S): CA 58.547 58.547 58.179 0.368 RESID 2 (S): CB 63.820 63.820 63.872 -0.052 RESID 2 (S): H 8.748 8.748 8.014 0.734 RESID 3 (F): N 123.783 123.783 121.141 2.642 RESID 3 (F): HA 4.221 4.221 4.494 -0.273 RESID 3 (F): CA 61.091 61.091 58.391 2.700 RESID 3 (F): CB 38.867 38.867 38.283 0.584 RESID 3 (F): H 8.398 8.398 8.494 -0.096 RESID 4 (G): N 106.435 106.435 108.272 -1.837 RESID 4 (G): CA 47.219 47.219 46.516 0.703 RESID 4 (G): H 8.699 8.699 8.317 0.382 RESID 5 (L): N 121.041 121.041 121.042 -0.001 RESID 5 (L): HA 4.131 4.131 4.260 -0.129 RESID 5 (L): CA 57.606 57.606 57.297 0.309 RESID 5 (L): CB 41.791 41.791 41.353 0.438 RESID 5 (L): H 7.590 7.590 7.730 -0.140 RESID 6 (V): N 118.980 118.980 114.978 4.002 RESID 6 (V): HA 3.701 3.701 3.763 -0.062 RESID 6 (V): CA 65.768 65.768 65.492 0.276 RESID 6 (V): CB 32.323 32.323 31.698 0.625 RESID 6 (V): H 7.630 7.630 7.571 0.059 RESID 7 (L): N 120.127 120.127 116.868 3.259 RESID 7 (L): HA 4.260 4.260 4.170 0.090 RESID 7 (L): CA 57.071 57.071 56.656 0.415 RESID 7 (L): CB 41.791 41.791 41.497 0.294 RESID 7 (L): H 8.171 8.171 7.482 0.689 RESID 8 (N): N 114.592 114.592 115.642 -1.050 RESID 8 (N): HA 4.824 4.824 4.681 0.143 RESID 8 (N): CA 52.723 52.723 53.568 -0.845 RESID 8 (N): CB 39.341 39.341 39.112 0.229 RESID 8 (N): H 7.602 7.602 7.351 0.251 RESID 9 (S): N 116.029 116.029 116.662 -0.633 RESID 9 (S): HA 4.690 4.690 4.513 0.177 RESID 9 (S): CA 56.675 56.675 57.778 -1.103 RESID 9 (S): CB 64.210 64.210 63.708 0.502 RESID 9 (S): H 7.186 7.186 7.810 -0.624 RESID 10 (P): HA 4.439 4.439 4.459 -0.020 RESID 10 (P): CA 64.707 64.707 64.502 0.204 RESID 10 (P): CB 32.044 32.044 32.069 -0.025 RESID 11 (N): N 114.702 114.702 113.353 1.349 RESID 11 (N): HA 5.059 5.059 4.819 0.240 RESID 11 (N): CA 52.766 52.766 51.799 0.967 RESID 11 (N): CB 40.287 40.287 37.963 2.324 RESID 11 (N): H 8.150 8.150 7.842 0.308 RESID 12 (G): N 122.938 122.938 109.581 13.357 RESID 12 (G): CA 44.121 44.121 46.108 -1.987 RESID 12 (G): H 7.324 7.324 7.720 -0.396 RESID 13 (L): N 124.662 124.662 118.930 5.732 RESID 13 (L): HA 3.729 3.729 4.731 -1.002 RESID 13 (L): CA 58.020 58.020 54.581 3.439 RESID 13 (L): CB 43.685 43.685 42.752 0.933 RESID 13 (L): H 9.253 9.253 8.117 1.136 RESID 14 (R): N 113.071 113.071 118.981 -5.910 RESID 14 (R): HA 4.288 4.288 4.175 0.113 RESID 14 (R): CA 56.390 56.390 57.173 -0.784 RESID 14 (R): CB 30.039 30.039 30.378 -0.339 RESID 14 (R): H 8.168 8.168 8.033 0.135 RESID 15 (S): N 118.055 118.055 113.420 4.635 RESID 15 (S): HA 4.690 4.690 4.658 0.032 RESID 15 (S): CA 57.520 57.520 57.518 0.002 RESID 15 (S): CB 65.463 65.463 64.253 1.210 RESID 15 (S): H 8.264 8.264 7.768 0.496 RESID 16 (P): HA 4.377 4.377 4.322 0.055 RESID 16 (P): CA 65.354 65.354 64.999 0.355 RESID 16 (P): CB 31.766 31.766 31.942 -0.176 RESID 17 (Q): N 117.374 117.374 117.583 -0.209 RESID 17 (Q): HA 4.115 4.115 4.085 0.030 RESID 17 (Q): CA 59.271 59.271 58.742 0.528 RESID 17 (Q): CB 27.894 27.894 27.251 0.643 RESID 17 (Q): H 8.661 8.661 8.794 -0.133 RESID 18 (A): N 122.904 122.904 122.964 -0.060 RESID 18 (A): HA 3.869 3.869 4.126 -0.257 RESID 18 (A): CA 55.389 55.389 54.657 0.732 RESID 18 (A): CB 19.317 19.317 18.171 1.146 RESID 18 (A): H 7.785 7.785 7.563 0.222 RESID 19 (K): N 116.947 116.947 119.252 -2.305 RESID 19 (K): HA 3.752 3.752 4.030 -0.278 RESID 19 (K): CA 60.730 60.730 59.282 1.448 RESID 19 (K): CB 31.599 31.599 32.303 -0.704 RESID 19 (K): H 7.410 7.410 7.518 -0.108 RESID 20 (A): N 119.887 119.887 122.020 -2.133 RESID 20 (A): HA 4.171 4.171 4.033 0.138 RESID 20 (A): CA 55.009 55.009 55.047 -0.038 RESID 20 (A): CB 18.287 18.287 18.461 -0.174 RESID 20 (A): H 7.362 7.362 7.648 -0.286 RESID 21 (R): N 118.182 118.182 118.833 -0.651 RESID 21 (R): HA 4.048 4.048 4.032 0.016 RESID 21 (R): CA 60.592 60.592 59.271 1.321 RESID 21 (R): CB 32.016 32.016 30.309 1.707 RESID 21 (R): H 7.502 7.502 7.566 -0.064 RESID 22 (I): N 122.484 122.484 119.956 2.528 RESID 22 (I): HA 3.545 3.545 3.691 -0.146 RESID 22 (I): CA 66.010 66.010 65.383 0.627 RESID 22 (I): CB 38.004 38.004 37.543 0.461 RESID 22 (I): H 9.258 9.258 8.103 1.155 RESID 23 (N): N 119.721 119.721 118.793 0.928 RESID 23 (N): HA 4.277 4.277 4.329 -0.052 RESID 23 (N): CA 57.158 57.158 56.777 0.381 RESID 23 (N): CB 38.951 38.951 38.247 0.704 RESID 23 (N): H 8.395 8.395 7.981 0.414 RESID 24 (N): N 117.554 117.554 118.487 -0.933 RESID 24 (N): HA 4.495 4.495 4.512 -0.017 RESID 24 (N): CA 56.459 56.459 55.657 0.802 RESID 24 (N): CB 37.954 37.954 38.061 -0.107 RESID 24 (N): H 8.002 8.002 7.694 0.308 RESID 25 (L): N 123.367 123.367 122.037 1.330 RESID 25 (L): HA 4.154 4.154 4.131 0.023 RESID 25 (L): CA 57.917 57.917 58.537 -0.620 RESID 25 (L): CB 42.933 42.933 41.958 0.975 RESID 25 (L): H 8.235 8.235 7.648 0.587 RESID 26 (A): N 123.137 123.137 120.195 2.942 RESID 26 (A): HA 3.869 3.869 4.212 -0.343 RESID 26 (A): CA 55.708 55.708 54.829 0.879 RESID 26 (A): CB 16.950 16.950 18.178 -1.228 RESID 26 (A): H 9.068 9.068 8.455 0.613 RESID 27 (S): N 113.809 113.809 113.124 0.685 RESID 27 (S): HA 4.182 4.182 4.469 -0.287 RESID 27 (S): CA 62.075 62.075 60.037 2.038 RESID 27 (S): CB 62.929 62.929 64.035 -1.107 RESID 27 (S): H 8.004 8.004 7.393 0.611 RESID 28 (A): N 124.782 124.782 125.634 -0.852 RESID 28 (A): HA 4.204 4.204 4.064 0.140 RESID 28 (A): CA 55.260 55.260 55.169 0.091 RESID 28 (A): CB 17.702 17.702 18.438 -0.736 RESID 28 (A): H 7.970 7.970 7.974 -0.004 RESID 29 (L): N 117.907 117.907 117.850 0.057 RESID 29 (L): HA 3.824 3.824 3.875 -0.051 RESID 29 (L): CA 57.995 57.995 58.201 -0.206 RESID 29 (L): CB 42.526 42.526 41.459 1.067 RESID 29 (L): H 8.960 8.960 8.725 0.235 RESID 30 (S): N 112.859 112.859 112.504 0.355 RESID 30 (S): HA 4.076 4.076 4.028 0.048 RESID 30 (S): CA 61.998 61.998 60.791 1.207 RESID 30 (S): CB 63.012 63.012 62.844 0.168 RESID 30 (S): H 7.951 7.951 7.991 -0.040 RESID 31 (T): N 109.820 109.820 116.370 -6.550 RESID 31 (T): HA 4.472 4.472 4.217 0.255 RESID 31 (T): CA 62.731 62.731 64.656 -1.925 RESID 31 (T): CB 69.362 69.362 69.087 0.275 RESID 31 (T): H 7.164 7.164 7.475 -0.311 RESID 32 (A): N 122.926 122.926 122.738 0.188 RESID 32 (A): HA 4.427 4.427 4.348 0.079 RESID 32 (A): CA 53.085 53.085 53.581 -0.497 RESID 32 (A): CB 20.626 20.626 19.733 0.893 RESID 32 (A): H 7.997 7.997 7.586 0.411 RESID 33 (V): N 116.339 116.339 112.599 3.740 RESID 33 (V): HA 4.461 4.461 4.324 0.137 RESID 33 (V): CA 61.601 61.601 61.264 0.337 RESID 33 (V): CB 32.629 32.629 32.911 -0.282 RESID 33 (V): H 7.550 7.550 7.704 -0.154 RESID 34 (G): N 113.114 113.114 110.384 2.730 RESID 34 (G): CA 45.269 45.269 45.631 -0.362 RESID 34 (G): H 7.886 7.886 7.931 -0.045 RESID 35 (R): N 120.709 120.709 121.873 -1.164 RESID 35 (R): HA 4.383 4.383 4.323 0.060 RESID 35 (R): CA 57.900 57.900 57.634 0.266 RESID 35 (R): CB 29.872 29.872 29.780 0.092 RESID 35 (R): H 8.773 8.773 8.563 0.210 RESID 36 (N): N 114.578 114.578 116.313 -1.735 RESID 36 (N): HA 4.824 4.824 4.730 0.094 RESID 36 (N): CA 53.094 53.094 52.286 0.808 RESID 36 (N): CB 38.617 38.617 38.279 0.338 RESID 36 (N): H 8.628 8.628 7.976 0.652 RESID 37 (G): N 108.462 108.462 109.989 -1.527 RESID 37 (G): CA 44.717 44.717 45.918 -1.201 RESID 37 (G): H 7.880 7.880 7.788 0.092 RESID 38 (V): N 121.761 121.761 121.717 0.044 RESID 38 (V): HA 4.377 4.377 4.226 0.151 RESID 38 (V): CA 61.066 61.066 61.700 -0.634 RESID 38 (V): CB 33.771 33.771 34.003 -0.232 RESID 38 (V): H 8.565 8.565 7.751 0.814 RESID 39 (D): N 127.585 127.585 128.980 -1.395 RESID 39 (D): HA 4.651 4.651 4.872 -0.221 RESID 39 (D): CA 53.845 53.845 53.065 0.780 RESID 39 (D): CB 41.429 41.429 40.821 0.608 RESID 39 (D): H 9.007 9.007 8.557 0.450 RESID 40 (V): N 129.021 129.021 125.221 3.800 RESID 40 (V): HA 3.495 3.495 3.831 -0.336 RESID 40 (V): CA 67.399 67.399 65.424 1.975 RESID 40 (V): CB 32.351 32.351 31.533 0.818 RESID 40 (V): H 8.632 8.632 8.243 0.389 RESID 41 (N): N 122.301 122.301 118.587 3.714 RESID 41 (N): HA 4.450 4.450 4.437 0.013 RESID 41 (N): CA 57.011 57.011 56.783 0.228 RESID 41 (N): CB 37.837 37.837 38.297 -0.460 RESID 41 (N): H 8.673 8.673 8.377 0.296 RESID 42 (A): N 124.313 124.313 121.903 2.410 RESID 42 (A): HA 4.198 4.198 4.318 -0.120 RESID 42 (A): CA 54.871 54.871 54.248 0.623 RESID 42 (A): CB 18.677 18.677 18.699 -0.022 RESID 42 (A): H 8.420 8.420 7.491 0.929 RESID 43 (F): N 119.198 119.198 119.429 -0.231 RESID 43 (F): HA 4.483 4.483 4.267 0.216 RESID 43 (F): CA 58.167 58.167 59.087 -0.920 RESID 43 (F): CB 39.174 39.174 38.822 0.352 RESID 43 (F): H 8.611 8.611 8.661 -0.050 RESID 44 (T): N 116.700 116.700 114.354 2.346 RESID 44 (T): HA 4.349 4.349 3.758 0.591 RESID 44 (T): CA 68.443 68.443 65.990 2.453 RESID 44 (T): CB 68.248 68.248 68.425 -0.177 RESID 44 (T): H 8.881 8.881 8.680 0.201 RESID 45 (S): N 116.018 116.018 116.331 -0.313 RESID 45 (S): HA 4.117 4.117 4.195 -0.078 RESID 45 (S): CA 62.507 62.507 61.529 0.978 RESID 45 (S): CB 62.706 62.706 62.363 0.343 RESID 45 (S): H 8.020 8.020 7.896 0.124 RESID 46 (G): N 108.460 108.460 109.299 -0.839 RESID 46 (G): CA 47.106 47.106 46.478 0.628 RESID 46 (G): H 7.871 7.871 7.568 0.303 RESID 47 (L): N 123.148 123.148 121.693 1.455 RESID 47 (L): HA 3.830 3.830 4.012 -0.182 RESID 47 (L): CA 58.340 58.340 57.214 1.126 RESID 47 (L): CB 42.432 42.432 41.317 1.115 RESID 47 (L): H 8.221 8.221 7.277 0.944 RESID 48 (R): N 118.694 118.694 119.188 -0.494 RESID 48 (R): HA 3.847 3.847 3.947 -0.100 RESID 48 (R): CA 60.238 60.238 59.860 0.378 RESID 48 (R): CB 30.345 30.345 29.808 0.537 RESID 48 (R): H 8.646 8.646 8.372 0.274 RESID 49 (A): N 122.114 122.114 120.392 1.722 RESID 49 (A): HA 4.159 4.159 4.246 -0.087 RESID 49 (A): CA 55.208 55.208 54.898 0.310 RESID 49 (A): CB 18.092 18.092 18.145 -0.053 RESID 49 (A): H 8.078 8.078 7.628 0.450 RESID 50 (T): N 115.708 115.708 116.854 -1.146 RESID 50 (T): HA 3.696 3.696 4.030 -0.334 RESID 50 (T): CA 67.692 67.692 67.027 0.665 RESID 50 (T): CB 68.599 68.599 68.969 -0.370 RESID 50 (T): H 7.577 7.577 7.506 0.071 RESID 51 (L): N 121.108 121.108 122.959 -1.851 RESID 51 (L): HA 3.791 3.791 4.107 -0.316 RESID 51 (L): CA 58.253 58.253 57.757 0.496 RESID 51 (L): CB 41.986 41.986 40.876 1.111 RESID 51 (L): H 8.014 8.014 8.786 -0.772 RESID 52 (S): N 115.122 115.122 114.072 1.050 RESID 52 (S): HA 4.154 4.154 4.103 0.051 RESID 52 (S): CA 61.765 61.765 61.404 0.361 RESID 52 (S): CB 62.901 62.901 62.823 0.078 RESID 52 (S): H 8.442 8.442 7.922 0.520 RESID 53 (N): N 119.438 119.438 119.910 -0.472 RESID 53 (N): HA 4.640 4.640 4.509 0.131 RESID 53 (N): CA 55.993 55.993 56.234 -0.241 RESID 53 (N): CB 39.508 39.508 38.823 0.685 RESID 53 (N): H 7.705 7.705 7.818 -0.113 RESID 54 (L): N 120.042 120.042 120.725 -0.683 RESID 54 (L): HA 4.193 4.193 4.192 0.001 RESID 54 (L): CA 57.115 57.115 57.334 -0.219 RESID 54 (L): CB 42.989 42.989 41.978 1.011 RESID 54 (L): H 7.811 7.811 8.671 -0.860 RESID 55 (G): N 109.450 109.450 105.542 3.908 RESID 55 (G): CA 47.676 47.676 46.367 1.309 RESID 55 (G): H 8.074 8.074 8.148 -0.074 RESID 56 (D): N 121.016 121.016 118.212 2.804 RESID 56 (D): HA 4.757 4.757 4.800 -0.043 RESID 56 (D): CA 54.811 54.811 53.576 1.235 RESID 56 (D): CB 40.538 40.538 41.396 -0.858 RESID 56 (D): H 8.144 8.144 7.454 0.690 RESID 57 (S): N 113.978 113.978 115.085 -1.107 RESID 57 (S): HA 4.305 4.305 4.392 -0.087 RESID 57 (S): CA 60.031 60.031 59.998 0.033 RESID 57 (S): CB 65.212 65.212 64.273 0.939 RESID 57 (S): H 7.742 7.742 7.879 -0.137 RESID 58 (G): N 110.315 110.315 107.712 2.603 RESID 58 (G): CA 45.690 45.690 44.929 0.760 RESID 58 (G): H 8.306 8.306 7.854 0.452 RESID 59 (M): N 120.024 120.024 116.576 3.448 RESID 59 (M): HA 4.416 4.416 4.831 -0.415 RESID 59 (M): CA 56.597 56.597 54.827 1.770 RESID 59 (M): CB 34.328 34.328 34.252 0.076 RESID 59 (M): H 7.686 7.686 7.342 0.344 RESID 60 (S): N 122.795 122.795 114.211 8.584 RESID 60 (S): HA 4.601 4.601 4.782 -0.181 RESID 60 (S): CA 57.598 57.598 54.797 2.801 RESID 60 (S): CB 62.511 62.511 65.115 -2.604 RESID 60 (S): H 9.088 9.088 8.343 0.745 RESID 61 (P): HA 4.215 4.215 4.480 -0.265 RESID 61 (P): CA 66.622 66.622 64.263 2.360 RESID 61 (P): CB 31.961 31.961 31.864 0.097 RESID 62 (N): N 113.170 113.170 116.835 -3.665 RESID 62 (N): HA 4.377 4.377 4.687 -0.310 RESID 62 (N): CA 56.416 56.416 54.789 1.627 RESID 62 (N): CB 38.004 38.004 40.012 -2.008 RESID 62 (N): H 8.389 8.389 8.477 -0.088 RESID 63 (E): N 120.222 120.222 120.603 -0.381 RESID 63 (E): HA 3.752 3.752 4.179 -0.427 RESID 63 (E): CA 59.668 59.668 58.529 1.139 RESID 63 (E): CB 37.837 37.837 29.228 8.609 RESID 63 (E): H 7.428 7.428 7.552 -0.124 RESID 64 (A): N 120.568 120.568 122.149 -1.581 RESID 64 (A): HA 4.076 4.076 4.060 0.016 RESID 64 (A): CA 54.820 54.820 55.429 -0.610 RESID 64 (A): CB 18.342 18.342 18.542 -0.200 RESID 64 (A): H 8.640 8.640 7.826 0.814 RESID 65 (K): N 115.104 115.104 116.767 -1.663 RESID 65 (K): HA 3.623 3.623 4.000 -0.377 RESID 65 (K): CA 60.876 60.876 59.188 1.688 RESID 65 (K): CB 32.852 32.852 32.168 0.684 RESID 65 (K): H 7.472 7.472 8.278 -0.806 RESID 66 (V): N 116.911 116.911 119.184 -2.273 RESID 66 (V): HA 3.551 3.551 3.990 -0.439 RESID 66 (V): CA 67.304 67.304 64.374 2.930 RESID 66 (V): CB 31.543 31.543 32.082 -0.539 RESID 66 (V): H 7.045 7.045 7.259 -0.214 RESID 67 (E): N 120.755 120.755 119.869 0.886 RESID 67 (E): HA 4.042 4.042 4.079 -0.037 RESID 67 (E): CA 58.409 58.409 59.957 -1.548 RESID 67 (E): CB 32.935 32.935 29.781 3.154 RESID 67 (E): H 8.439 8.439 8.680 -0.241 RESID 68 (V): N 119.280 119.280 115.565 3.715 RESID 68 (V): HA 3.355 3.355 3.711 -0.356 RESID 68 (V): CA 67.433 67.433 65.977 1.456 RESID 68 (V): CB 30.652 30.652 31.293 -0.641 RESID 68 (V): H 8.473 8.473 7.974 0.499 RESID 69 (L): N 117.578 117.578 119.331 -1.753 RESID 69 (L): HA 3.958 3.958 3.989 -0.031 RESID 69 (L): CA 58.357 58.357 57.449 0.908 RESID 69 (L): CB 42.098 42.098 41.376 0.722 RESID 69 (L): H 7.292 7.292 7.670 -0.378 RESID 70 (L): N 118.482 118.482 118.972 -0.490 RESID 70 (L): HA 3.981 3.981 3.936 0.045 RESID 70 (L): CA 58.374 58.374 57.887 0.487 RESID 70 (L): CB 42.181 42.181 41.893 0.288 RESID 70 (L): H 8.237 8.237 7.517 0.720 RESID 71 (E): N 123.582 123.582 119.694 3.888 RESID 71 (E): HA 3.724 3.724 3.958 -0.234 RESID 71 (E): CA 61.083 61.083 59.814 1.269 RESID 71 (E): CB 37.308 37.308 29.609 7.699 RESID 71 (E): H 8.915 8.915 7.856 1.059 RESID 72 (A): N 123.321 123.321 121.668 1.653 RESID 72 (A): HA 4.064 4.064 4.175 -0.111 RESID 72 (A): CA 55.700 55.700 55.108 0.591 RESID 72 (A): CB 17.841 17.841 18.767 -0.926 RESID 72 (A): H 8.994 8.994 8.252 0.742 RESID 73 (L): N 118.574 118.574 119.311 -0.737 RESID 73 (L): HA 3.958 3.958 4.018 -0.060 RESID 73 (L): CA 58.236 58.236 57.688 0.548 RESID 73 (L): CB 42.348 42.348 42.091 0.257 RESID 73 (L): H 8.544 8.544 7.579 0.965 RESID 74 (T): N 115.785 115.785 115.848 -0.063 RESID 74 (T): HA 3.578 3.578 3.856 -0.278 RESID 74 (T): CA 68.727 68.727 67.330 1.397 RESID 74 (T): CB 67.691 67.691 68.529 -0.838 RESID 74 (T): H 8.137 8.137 8.190 -0.053 RESID 75 (A): N 123.543 123.543 122.728 0.815 RESID 75 (A): HA 3.696 3.696 4.049 -0.353 RESID 75 (A): CA 55.562 55.562 55.065 0.497 RESID 75 (A): CB 19.373 19.373 18.276 1.097 RESID 75 (A): H 8.585 8.585 7.663 0.922 RESID 76 (A): N 118.729 118.729 120.947 -2.218 RESID 76 (A): HA 3.774 3.774 4.041 -0.267 RESID 76 (A): CA 55.441 55.441 54.363 1.078 RESID 76 (A): CB 18.148 18.148 18.677 -0.529 RESID 76 (A): H 8.199 8.199 7.222 0.977 RESID 77 (L): N 117.321 117.321 119.186 -1.865 RESID 77 (L): HA 3.875 3.875 3.839 0.036 RESID 77 (L): CA 58.202 58.202 57.717 0.485 RESID 77 (L): CB 40.622 40.622 41.770 -1.148 RESID 77 (L): H 8.265 8.265 8.770 -0.505 RESID 78 (Q): N 121.687 121.687 117.912 3.775 RESID 78 (Q): HA 3.813 3.813 4.064 -0.251 RESID 78 (Q): CA 58.633 58.633 58.173 0.460 RESID 78 (Q): CB 32.439 32.439 28.098 4.341 RESID 78 (Q): H 8.776 8.776 8.057 0.719 RESID 79 (L): N 120.042 120.042 120.468 -0.426 RESID 79 (L): HA 4.008 4.008 4.183 -0.175 RESID 79 (L): CA 57.736 57.736 57.281 0.455 RESID 79 (L): CB 42.543 42.543 42.162 0.381 RESID 79 (L): H 7.990 7.990 7.316 0.674 RESID 80 (L): N 122.157 122.157 120.146 2.011 RESID 80 (L): HA 3.824 3.824 4.017 -0.193 RESID 80 (L): CA 58.089 58.089 57.377 0.712 RESID 80 (L): CB 42.404 42.404 40.148 2.256 RESID 80 (L): H 8.454 8.454 8.664 -0.210 RESID 81 (S): N 114.179 114.179 112.861 1.318 RESID 81 (S): HA 3.897 3.897 4.238 -0.341 RESID 81 (S): CA 61.756 61.756 60.146 1.610 RESID 81 (S): CB 63.486 63.486 63.172 0.314 RESID 81 (S): H 8.006 8.006 8.089 -0.083 RESID 82 (S): N 113.392 113.392 114.637 -1.245 RESID 82 (S): HA 4.718 4.718 4.702 0.016 RESID 82 (S): CA 57.718 57.718 58.201 -0.483 RESID 82 (S): CB 64.377 64.377 64.191 0.186 RESID 82 (S): H 7.160 7.160 7.884 -0.724 RESID 83 (S): N 117.607 117.607 118.239 -0.632 RESID 83 (S): HA 4.885 4.885 4.585 0.300 RESID 83 (S): CA 59.263 59.263 57.888 1.375 RESID 83 (S): CB 65.352 65.352 64.743 0.609 RESID 83 (S): H 7.369 7.369 7.678 -0.309 RESID 84 (T): N 117.656 117.656 114.336 3.320 RESID 84 (T): HA 4.545 4.545 4.468 0.077 RESID 84 (T): CA 62.006 62.006 62.708 -0.702 RESID 84 (T): CB 69.724 69.724 69.169 0.555 RESID 84 (T): H 8.488 8.488 8.170 0.318 RESID 85 (L): N 130.429 130.429 119.015 11.414 RESID 85 (L): HA 4.288 4.288 4.082 0.206 RESID 85 (L): CA 56.295 56.295 55.332 0.963 RESID 85 (L): CB 42.390 42.390 40.240 2.150 RESID 85 (L): H 8.878 8.878 7.703 1.175 RESID 86 (G): N 112.150 112.150 107.243 4.907 RESID 86 (G): CA 43.802 43.802 45.495 -1.693 RESID 86 (G): H 7.901 7.901 8.828 -0.927 RESID 87 (A): N 122.559 122.559 123.006 -0.447 RESID 87 (A): HA 4.284 4.284 4.460 -0.176 RESID 87 (A): CA 51.955 51.955 52.490 -0.535 RESID 87 (A): CB 19.345 19.345 20.736 -1.391 RESID 87 (A): H 8.113 8.113 7.697 0.416 RESID 88 (V): N 122.375 122.375 122.486 -0.111 RESID 88 (V): HA 3.807 3.807 4.303 -0.496 RESID 88 (V): CA 62.964 62.964 60.872 2.092 RESID 88 (V): CB 32.629 32.629 32.625 0.004 RESID 88 (V): H 8.447 8.447 8.267 0.180 RESID 89 (D): N 127.408 127.408 130.281 -2.873 RESID 89 (D): HA 4.858 4.858 4.686 0.172 RESID 89 (D): CA 52.602 52.602 54.126 -1.524 RESID 89 (D): CB 40.817 40.817 39.366 1.451 RESID 89 (D): H 8.570 8.570 9.043 -0.473 RESID 90 (T): N 116.481 116.481 113.081 3.400 RESID 90 (T): HA 3.953 3.953 4.112 -0.159 RESID 90 (T): CA 63.879 63.879 64.869 -0.990 RESID 90 (T): CB 68.833 68.833 68.896 -0.063 RESID 90 (T): H 8.539 8.539 8.432 0.107 RESID 91 (T): N 114.681 114.681 116.590 -1.909 RESID 91 (T): HA 4.182 4.182 4.338 -0.156 RESID 91 (T): CA 64.750 64.750 64.167 0.583 RESID 91 (T): CB 69.055 69.055 68.596 0.459 RESID 91 (T): H 8.335 8.335 8.301 0.034 RESID 92 (S): N 114.236 114.236 116.118 -1.882 RESID 92 (S): HA 4.668 4.668 4.710 -0.042 RESID 92 (S): CA 58.460 58.460 58.944 -0.484 RESID 92 (S): CB 64.433 64.433 63.962 0.471 RESID 92 (S): H 7.642 7.642 7.937 -0.295 RESID 93 (I): N 122.128 122.128 122.848 -0.720 RESID 93 (I): HA 3.813 3.813 3.796 0.017 RESID 93 (I): CA 65.130 65.130 65.227 -0.097 RESID 93 (I): CB 38.199 38.199 37.119 1.080 RESID 93 (I): H 7.276 7.276 7.158 0.118 RESID 94 (G): N 108.426 108.426 107.157 1.269 RESID 94 (G): CA 46.999 46.999 47.162 -0.163 RESID 94 (G): H 8.756 8.756 8.707 0.049 RESID 95 (L): N 123.674 123.674 122.398 1.276 RESID 95 (L): HA 4.282 4.282 4.172 0.110 RESID 95 (L): CA 58.029 58.029 57.657 0.371 RESID 95 (L): CB 41.262 41.262 41.825 -0.563 RESID 95 (L): H 7.568 7.568 7.575 -0.007 RESID 96 (T): N 119.717 119.717 117.077 2.640 RESID 96 (T): HA 3.837 3.837 3.915 -0.078 RESID 96 (T): CA 66.683 66.683 67.531 -0.848 RESID 96 (T): CB 67.969 67.969 68.423 -0.454 RESID 96 (T): H 8.430 8.430 8.439 -0.009 RESID 97 (S): N 117.285 117.285 116.789 0.496 RESID 97 (S): HA 4.094 4.094 4.149 -0.055 RESID 97 (S): CA 62.507 62.507 62.335 0.172 RESID 97 (S): CB 62.845 62.845 63.108 -0.263 RESID 97 (S): H 9.000 9.000 8.776 0.224 RESID 98 (N): N 121.846 121.846 119.192 2.654 RESID 98 (N): HA 4.388 4.388 4.613 -0.225 RESID 98 (N): CA 56.882 56.882 55.539 1.343 RESID 98 (N): CB 38.834 38.834 38.766 0.068 RESID 98 (N): H 7.939 7.939 7.717 0.222 RESID 99 (S): N 117.585 117.585 116.589 0.996 RESID 99 (S): HA 4.204 4.204 4.294 -0.090 RESID 99 (S): CA 62.886 62.886 62.018 0.868 RESID 99 (S): CB 62.984 62.984 63.344 -0.360 RESID 99 (S): H 8.370 8.370 8.077 0.293 RESID 100 (V): N 121.524 121.524 119.496 2.028 RESID 100 (V): HA 3.551 3.551 3.933 -0.382 RESID 100 (V): CA 67.951 67.951 66.787 1.165 RESID 100 (V): CB 31.654 31.654 31.359 0.295 RESID 100 (V): H 8.565 8.565 8.596 -0.031 RESID 101 (S): N 113.005 113.005 115.747 -2.742 RESID 101 (S): HA 3.875 3.875 4.136 -0.261 RESID 101 (S): CA 62.326 62.326 61.723 0.603 RESID 101 (S): CB 63.263 63.263 62.760 0.503 RESID 101 (S): H 8.272 8.272 7.775 0.497 RESID 102 (K): N 119.357 119.357 121.186 -1.829 RESID 102 (K): HA 4.020 4.020 4.123 -0.103 RESID 102 (K): CA 59.599 59.599 59.033 0.566 RESID 102 (K): CB 33.143 33.143 32.453 0.690 RESID 102 (K): H 7.953 7.953 7.694 0.259 RESID 103 (A): N 120.882 120.882 122.961 -2.079 RESID 103 (A): HA 4.243 4.243 3.990 0.253 RESID 103 (A): CA 54.587 54.587 54.910 -0.323 RESID 103 (A): CB 20.626 20.626 18.272 2.354 RESID 103 (A): H 8.049 8.049 8.334 -0.285 RESID 104 (V): N 116.191 116.191 118.646 -2.455 RESID 104 (V): HA 3.249 3.249 3.377 -0.128 RESID 104 (V): CA 67.114 67.114 66.774 0.340 RESID 104 (V): CB 31.014 31.014 31.788 -0.774 RESID 104 (V): H 8.572 8.572 8.103 0.469 RESID 105 (A): N 121.884 121.884 120.432 1.452 RESID 105 (A): HA 3.891 3.891 4.219 -0.328 RESID 105 (A): CA 55.303 55.303 54.386 0.917 RESID 105 (A): CB 18.482 18.482 18.360 0.122 RESID 105 (A): H 8.347 8.347 7.674 0.673 RESID 106 (Q): N 113.657 113.657 118.813 -5.156 RESID 106 (Q): HA 4.031 4.031 4.156 -0.125 RESID 106 (Q): CA 58.348 58.348 57.908 0.440 RESID 106 (Q): CB 35.247 35.247 28.924 6.323 RESID 106 (Q): H 7.838 7.838 7.859 -0.021 RESID 107 (A): N 117.818 117.818 120.545 -2.727 RESID 107 (A): HA 4.254 4.254 4.399 -0.145 RESID 107 (A): CA 54.155 54.155 53.722 0.433 RESID 107 (A): CB 22.158 22.158 19.409 2.749 RESID 107 (A): H 8.145 8.145 7.757 0.388 RESID 108 (L): N 113.428 113.428 118.550 -5.122 RESID 108 (L): HA 4.422 4.422 4.216 0.206 RESID 108 (L): CA 54.405 54.405 55.972 -1.567 RESID 108 (L): CB 42.655 42.655 42.376 0.279 RESID 108 (L): H 8.341 8.341 7.990 0.351 N HA C CA CB H RESID 3 (F): 2.642 -0.273 ----- 2.700 0.584 -0.096 RESID 4 (G): -1.837 ----- ----- 0.703 ----- 0.382 RESID 5 (L): -0.001 -0.129 ----- 0.309 0.438 -0.140 RESID 6 (V): 4.002 -0.062 ----- 0.276 0.625 0.059 RESID 7 (L): 3.259 0.090 ----- 0.415 0.294 0.689 RESID 8 (N): -1.050 0.143 ----- -0.845 0.229 0.251 RESID 9 (S): -0.633 0.177 ----- -1.103 0.502 -0.624 RESID 10 (P): ----- -0.020 ----- 0.204 -0.025 ----- RESID 11 (N): 1.349 0.240 ----- 0.967 2.324 0.308 RESID 12 (G): 13.357 ----- ----- -1.987 ----- -0.396 RESID 13 (L): 5.732 -1.002 ----- 3.439 0.933 1.136 RESID 14 (R): -5.910 0.113 ----- -0.784 -0.339 0.135 RESID 15 (S): 4.635 0.032 ----- 0.002 1.210 0.496 RESID 16 (P): ----- 0.055 ----- 0.355 -0.176 ----- RESID 17 (Q): -0.209 0.030 ----- 0.528 0.643 -0.133 RESID 18 (A): -0.060 -0.257 ----- 0.732 1.146 0.222 RESID 19 (K): -2.305 -0.278 ----- 1.448 -0.704 -0.108 RESID 20 (A): -2.133 0.138 ----- -0.038 -0.174 -0.286 RESID 21 (R): -0.651 0.016 ----- 1.321 1.707 -0.064 RESID 22 (I): 2.528 -0.146 ----- 0.627 0.461 1.155 RESID 23 (N): 0.928 -0.052 ----- 0.381 0.704 0.414 RESID 24 (N): -0.933 -0.017 ----- 0.802 -0.107 0.308 RESID 25 (L): 1.330 0.023 ----- -0.620 0.975 0.587 RESID 26 (A): 2.942 -0.343 ----- 0.879 -1.228 0.613 RESID 27 (S): 0.685 -0.287 ----- 2.038 -1.107 0.611 RESID 28 (A): -0.852 0.140 ----- 0.091 -0.736 -0.004 RESID 29 (L): 0.057 -0.051 ----- -0.206 1.067 0.235 RESID 30 (S): 0.355 0.048 ----- 1.207 0.168 -0.040 RESID 31 (T): -6.550 0.255 ----- -1.925 0.275 -0.311 RESID 32 (A): 0.188 0.079 ----- -0.497 0.893 0.411 RESID 33 (V): 3.740 0.137 ----- 0.337 -0.282 -0.154 RESID 34 (G): 2.730 ----- ----- -0.362 ----- -0.045 RESID 35 (R): -1.164 0.060 ----- 0.266 0.092 0.210 RESID 36 (N): -1.735 0.094 ----- 0.808 0.338 0.652 RESID 37 (G): -1.527 ----- ----- -1.201 ----- 0.092 RESID 38 (V): 0.044 0.151 ----- -0.634 -0.232 0.814 RESID 39 (D): -1.395 -0.221 ----- 0.780 0.608 0.450 RESID 40 (V): 3.800 -0.336 ----- 1.975 0.818 0.389 RESID 41 (N): 3.714 0.013 ----- 0.228 -0.460 0.296 RESID 42 (A): 2.410 -0.120 ----- 0.623 -0.022 0.929 RESID 43 (F): -0.231 0.216 ----- -0.920 0.352 -0.050 RESID 44 (T): 2.346 0.591 ----- 2.453 -0.177 0.201 RESID 45 (S): -0.313 -0.078 ----- 0.978 0.343 0.124 RESID 46 (G): -0.839 ----- ----- 0.628 ----- 0.303 RESID 47 (L): 1.455 -0.182 ----- 1.126 1.115 0.944 RESID 48 (R): -0.494 -0.100 ----- 0.378 0.537 0.274 RESID 49 (A): 1.722 -0.087 ----- 0.310 -0.053 0.450 RESID 50 (T): -1.146 -0.334 ----- 0.665 -0.370 0.071 RESID 51 (L): -1.851 -0.316 ----- 0.496 1.111 -0.772 RESID 52 (S): 1.050 0.051 ----- 0.361 0.078 0.520 RESID 53 (N): -0.472 0.131 ----- -0.241 0.685 -0.113 RESID 54 (L): -0.683 0.001 ----- -0.219 1.011 -0.860 RESID 55 (G): 3.908 ----- ----- 1.309 ----- -0.074 RESID 56 (D): 2.804 -0.043 ----- 1.235 -0.858 0.690 RESID 57 (S): -1.107 -0.087 ----- 0.033 0.939 -0.137 RESID 58 (G): 2.603 ----- ----- 0.760 ----- 0.452 RESID 59 (M): 3.448 -0.415 ----- 1.770 0.076 0.344 RESID 60 (S): 8.584 -0.181 ----- 2.801 -2.604 0.745 RESID 61 (P): ----- -0.265 ----- 2.360 0.097 ----- RESID 62 (N): -3.665 -0.310 ----- 1.627 -2.008 -0.088 RESID 63 (E): -0.381 -0.427 ----- 1.139 8.609 -0.124 RESID 64 (A): -1.581 0.016 ----- -0.610 -0.200 0.814 RESID 65 (K): -1.663 -0.377 ----- 1.688 0.684 -0.806 RESID 66 (V): -2.273 -0.439 ----- 2.930 -0.539 -0.214 RESID 67 (E): 0.886 -0.037 ----- -1.548 3.154 -0.241 RESID 68 (V): 3.715 -0.356 ----- 1.456 -0.641 0.499 RESID 69 (L): -1.753 -0.031 ----- 0.908 0.722 -0.378 RESID 70 (L): -0.490 0.045 ----- 0.487 0.288 0.720 RESID 71 (E): 3.888 -0.234 ----- 1.269 7.699 1.059 RESID 72 (A): 1.653 -0.111 ----- 0.591 -0.926 0.742 RESID 73 (L): -0.737 -0.060 ----- 0.548 0.257 0.965 RESID 74 (T): -0.063 -0.278 ----- 1.397 -0.838 -0.053 RESID 75 (A): 0.815 -0.353 ----- 0.497 1.097 0.922 RESID 76 (A): -2.218 -0.267 ----- 1.078 -0.529 0.977 RESID 77 (L): -1.865 0.036 ----- 0.485 -1.148 -0.505 RESID 78 (Q): 3.775 -0.251 ----- 0.460 4.341 0.719 RESID 79 (L): -0.426 -0.175 ----- 0.455 0.381 0.674 RESID 80 (L): 2.011 -0.193 ----- 0.712 2.256 -0.210 RESID 81 (S): 1.318 -0.341 ----- 1.610 0.314 -0.083 RESID 82 (S): -1.245 0.016 ----- -0.483 0.186 -0.724 RESID 83 (S): -0.632 0.300 ----- 1.375 0.609 -0.309 RESID 84 (T): 3.320 0.077 ----- -0.702 0.555 0.318 RESID 85 (L): 11.414 0.206 ----- 0.963 2.150 1.175 RESID 86 (G): 4.907 ----- ----- -1.693 ----- -0.927 RESID 87 (A): -0.447 -0.176 ----- -0.535 -1.391 0.416 RESID 88 (V): -0.111 -0.496 ----- 2.092 0.004 0.180 RESID 89 (D): -2.873 0.172 ----- -1.524 1.451 -0.473 RESID 90 (T): 3.400 -0.159 ----- -0.990 -0.063 0.107 RESID 91 (T): -1.909 -0.156 ----- 0.583 0.459 0.034 RESID 92 (S): -1.882 -0.042 ----- -0.484 0.471 -0.295 RESID 93 (I): -0.720 0.017 ----- -0.097 1.080 0.118 RESID 94 (G): 1.269 ----- ----- -0.163 ----- 0.049 RESID 95 (L): 1.276 0.110 ----- 0.371 -0.563 -0.007 RESID 96 (T): 2.640 -0.078 ----- -0.848 -0.454 -0.009 RESID 97 (S): 0.496 -0.055 ----- 0.172 -0.263 0.224 RESID 98 (N): 2.654 -0.225 ----- 1.343 0.068 0.222 RESID 99 (S): 0.996 -0.090 ----- 0.868 -0.360 0.293 RESID 100 (V): 2.028 -0.382 ----- 1.165 0.295 -0.031 RESID 101 (S): -2.742 -0.261 ----- 0.603 0.503 0.497 RESID 102 (K): -1.829 -0.103 ----- 0.566 0.690 0.259 RESID 103 (A): -2.079 0.253 ----- -0.323 2.354 -0.285 RESID 104 (V): -2.455 -0.128 ----- 0.340 -0.774 0.469 RESID 105 (A): 1.452 -0.328 ----- 0.917 0.122 0.673 RESID 106 (Q): -5.156 -0.125 ----- 0.440 6.323 -0.021 RESID 107 (A): -2.727 -0.145 ----- 0.433 2.749 0.388 RESID 108 (L): -5.122 0.206 ----- -1.567 0.279 0.351 DATA CS_STAT_INFO N RMS: 3.056 ppm Count: 104 Average Difference: -0.551 +/- 3.020 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 115 Average Difference: 0.067 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 107 Average Difference: -0.476 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 1.690 ppm Count: 98 Average Difference: -0.542 +/- 1.609 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 104 Average Difference: -0.205 +/- 0.463 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 116.220 0.892 RESID 2 (S): HA 4.500 4.500 4.054 0.446 RESID 2 (S): CA 58.547 58.547 57.887 0.660 RESID 2 (S): CB 63.820 63.820 64.224 -0.404 RESID 2 (S): H 8.748 8.748 8.006 0.742 RESID 3 (F): N 123.783 123.783 122.605 1.178 RESID 3 (F): HA 4.221 4.221 4.437 -0.216 RESID 3 (F): CA 61.091 61.091 59.297 1.794 RESID 3 (F): CB 38.867 38.867 38.550 0.318 RESID 3 (F): H 8.398 8.398 8.540 -0.142 RESID 4 (G): N 106.435 106.435 108.026 -1.591 RESID 4 (G): CA 47.219 47.219 46.878 0.341 RESID 4 (G): H 8.699 8.699 8.429 0.270 RESID 5 (L): N 121.041 121.041 119.623 1.418 RESID 5 (L): HA 4.131 4.131 4.296 -0.165 RESID 5 (L): CA 57.606 57.606 57.434 0.172 RESID 5 (L): CB 41.791 41.791 41.668 0.123 RESID 5 (L): H 7.590 7.590 7.320 0.270 RESID 6 (V): N 118.980 118.980 114.786 4.194 RESID 6 (V): HA 3.701 3.701 3.776 -0.075 RESID 6 (V): CA 65.768 65.768 65.853 -0.085 RESID 6 (V): CB 32.323 32.323 31.689 0.634 RESID 6 (V): H 7.630 7.630 7.597 0.033 RESID 7 (L): N 120.127 120.127 117.230 2.897 RESID 7 (L): HA 4.260 4.260 4.227 0.033 RESID 7 (L): CA 57.071 57.071 56.465 0.606 RESID 7 (L): CB 41.791 41.791 41.645 0.146 RESID 7 (L): H 8.171 8.171 7.504 0.667 RESID 8 (N): N 114.592 114.592 115.884 -1.292 RESID 8 (N): HA 4.824 4.824 4.704 0.120 RESID 8 (N): CA 52.723 52.723 53.257 -0.534 RESID 8 (N): CB 39.341 39.341 39.437 -0.096 RESID 8 (N): H 7.602 7.602 7.569 0.033 RESID 9 (S): N 116.029 116.029 117.013 -0.984 RESID 9 (S): HA 4.690 4.690 4.495 0.195 RESID 9 (S): CA 56.675 56.675 57.839 -1.164 RESID 9 (S): CB 64.210 64.210 63.641 0.569 RESID 9 (S): H 7.186 7.186 7.734 -0.548 RESID 10 (P): HA 4.439 4.439 4.385 0.054 RESID 10 (P): CA 64.707 64.707 64.465 0.242 RESID 10 (P): CB 32.044 32.044 32.096 -0.052 RESID 11 (N): N 114.702 114.702 114.672 0.030 RESID 11 (N): HA 5.059 5.059 4.845 0.214 RESID 11 (N): CA 52.766 52.766 52.627 0.139 RESID 11 (N): CB 40.287 40.287 39.272 1.015 RESID 11 (N): H 8.150 8.150 7.966 0.184 RESID 12 (G): N 122.938 122.938 109.860 13.078 RESID 12 (G): CA 44.121 44.121 45.427 -1.306 RESID 12 (G): H 7.324 7.324 7.645 -0.321 RESID 13 (L): N 124.662 124.662 119.407 5.255 RESID 13 (L): HA 3.729 3.729 4.516 -0.787 RESID 13 (L): CA 58.020 58.020 55.252 2.768 RESID 13 (L): CB 43.685 43.685 41.965 1.720 RESID 13 (L): H 9.253 9.253 8.368 0.885 RESID 14 (R): N 113.071 113.071 118.326 -5.255 RESID 14 (R): HA 4.288 4.288 4.194 0.094 RESID 14 (R): CA 56.390 56.390 57.216 -0.826 RESID 14 (R): CB 30.039 30.039 30.282 -0.243 RESID 14 (R): H 8.168 8.168 8.052 0.116 RESID 15 (S): N 118.055 118.055 113.536 4.519 RESID 15 (S): HA 4.690 4.690 4.708 -0.018 RESID 15 (S): CA 57.520 57.520 57.767 -0.247 RESID 15 (S): CB 65.463 65.463 64.275 1.188 RESID 15 (S): H 8.264 8.264 7.676 0.588 RESID 16 (P): HA 4.377 4.377 4.283 0.094 RESID 16 (P): CA 65.354 65.354 65.154 0.200 RESID 16 (P): CB 31.766 31.766 31.929 -0.163 RESID 17 (Q): N 117.374 117.374 118.799 -1.425 RESID 17 (Q): HA 4.115 4.115 4.103 0.012 RESID 17 (Q): CA 59.271 59.271 58.514 0.757 RESID 17 (Q): CB 27.894 27.894 27.160 0.734 RESID 17 (Q): H 8.661 8.661 8.713 -0.052 RESID 18 (A): N 122.904 122.904 122.997 -0.093 RESID 18 (A): HA 3.869 3.869 4.308 -0.439 RESID 18 (A): CA 55.389 55.389 54.839 0.550 RESID 18 (A): CB 19.317 19.317 18.310 1.007 RESID 18 (A): H 7.785 7.785 8.249 -0.464 RESID 19 (K): N 116.947 116.947 119.289 -2.342 RESID 19 (K): HA 3.752 3.752 4.076 -0.324 RESID 19 (K): CA 60.730 60.730 59.021 1.709 RESID 19 (K): CB 31.599 31.599 32.099 -0.500 RESID 19 (K): H 7.410 7.410 7.419 -0.009 RESID 20 (A): N 119.887 119.887 122.034 -2.147 RESID 20 (A): HA 4.171 4.171 4.120 0.051 RESID 20 (A): CA 55.009 55.009 54.881 0.128 RESID 20 (A): CB 18.287 18.287 18.207 0.080 RESID 20 (A): H 7.362 7.362 7.817 -0.455 RESID 21 (R): N 118.182 118.182 118.795 -0.613 RESID 21 (R): HA 4.048 4.048 4.047 0.001 RESID 21 (R): CA 60.592 60.592 59.193 1.399 RESID 21 (R): CB 32.016 32.016 30.296 1.720 RESID 21 (R): H 7.502 7.502 7.724 -0.222 RESID 22 (I): N 122.484 122.484 119.902 2.582 RESID 22 (I): HA 3.545 3.545 3.715 -0.170 RESID 22 (I): CA 66.010 66.010 65.167 0.843 RESID 22 (I): CB 38.004 38.004 37.652 0.352 RESID 22 (I): H 9.258 9.258 8.011 1.247 RESID 23 (N): N 119.721 119.721 119.196 0.525 RESID 23 (N): HA 4.277 4.277 4.332 -0.055 RESID 23 (N): CA 57.158 57.158 56.860 0.298 RESID 23 (N): CB 38.951 38.951 38.345 0.606 RESID 23 (N): H 8.395 8.395 7.869 0.526 RESID 24 (N): N 117.554 117.554 118.168 -0.614 RESID 24 (N): HA 4.495 4.495 4.513 -0.018 RESID 24 (N): CA 56.459 56.459 56.251 0.208 RESID 24 (N): CB 37.954 37.954 38.545 -0.591 RESID 24 (N): H 8.002 8.002 7.716 0.286 RESID 25 (L): N 123.367 123.367 121.276 2.091 RESID 25 (L): HA 4.154 4.154 4.108 0.046 RESID 25 (L): CA 57.917 57.917 57.962 -0.045 RESID 25 (L): CB 42.933 42.933 41.847 1.086 RESID 25 (L): H 8.235 8.235 7.381 0.854 RESID 26 (A): N 123.137 123.137 120.238 2.899 RESID 26 (A): HA 3.869 3.869 4.215 -0.346 RESID 26 (A): CA 55.708 55.708 54.726 0.982 RESID 26 (A): CB 16.950 16.950 18.261 -1.311 RESID 26 (A): H 9.068 9.068 8.259 0.809 RESID 27 (S): N 113.809 113.809 113.385 0.424 RESID 27 (S): HA 4.182 4.182 4.521 -0.339 RESID 27 (S): CA 62.075 62.075 60.074 2.001 RESID 27 (S): CB 62.929 62.929 64.055 -1.126 RESID 27 (S): H 8.004 8.004 7.362 0.642 RESID 28 (A): N 124.782 124.782 125.803 -1.021 RESID 28 (A): HA 4.204 4.204 4.143 0.061 RESID 28 (A): CA 55.260 55.260 55.223 0.037 RESID 28 (A): CB 17.702 17.702 18.370 -0.669 RESID 28 (A): H 7.970 7.970 8.107 -0.137 RESID 29 (L): N 117.907 117.907 117.481 0.426 RESID 29 (L): HA 3.824 3.824 3.883 -0.059 RESID 29 (L): CA 57.995 57.995 58.074 -0.079 RESID 29 (L): CB 42.526 42.526 41.423 1.103 RESID 29 (L): H 8.960 8.960 8.753 0.207 RESID 30 (S): N 112.859 112.859 112.638 0.221 RESID 30 (S): HA 4.076 4.076 4.082 -0.006 RESID 30 (S): CA 61.998 61.998 60.839 1.159 RESID 30 (S): CB 63.012 63.012 63.002 0.011 RESID 30 (S): H 7.951 7.951 7.841 0.110 RESID 31 (T): N 109.820 109.820 115.143 -5.323 RESID 31 (T): HA 4.472 4.472 4.247 0.225 RESID 31 (T): CA 62.731 62.731 63.932 -1.201 RESID 31 (T): CB 69.362 69.362 69.159 0.203 RESID 31 (T): H 7.164 7.164 7.728 -0.564 RESID 32 (A): N 122.926 122.926 123.103 -0.177 RESID 32 (A): HA 4.427 4.427 4.321 0.106 RESID 32 (A): CA 53.085 53.085 53.521 -0.436 RESID 32 (A): CB 20.626 20.626 19.595 1.031 RESID 32 (A): H 7.997 7.997 7.777 0.220 RESID 33 (V): N 116.339 116.339 117.460 -1.121 RESID 33 (V): HA 4.461 4.461 4.065 0.396 RESID 33 (V): CA 61.601 61.601 62.740 -1.139 RESID 33 (V): CB 32.629 32.629 31.951 0.678 RESID 33 (V): H 7.550 7.550 7.968 -0.418 RESID 34 (G): N 113.114 113.114 113.927 -0.813 RESID 34 (G): CA 45.269 45.269 45.853 -0.584 RESID 34 (G): H 7.886 7.886 8.543 -0.657 RESID 35 (R): N 120.709 120.709 120.411 0.298 RESID 35 (R): HA 4.383 4.383 4.322 0.061 RESID 35 (R): CA 57.900 57.900 56.901 0.999 RESID 35 (R): CB 29.872 29.872 29.820 0.052 RESID 35 (R): H 8.773 8.773 8.547 0.226 RESID 36 (N): N 114.578 114.578 116.907 -2.329 RESID 36 (N): HA 4.824 4.824 4.736 0.088 RESID 36 (N): CA 53.094 53.094 52.498 0.596 RESID 36 (N): CB 38.617 38.617 38.743 -0.126 RESID 36 (N): H 8.628 8.628 8.124 0.504 RESID 37 (G): N 108.462 108.462 109.319 -0.857 RESID 37 (G): CA 44.717 44.717 45.511 -0.794 RESID 37 (G): H 7.880 7.880 8.028 -0.148 RESID 38 (V): N 121.761 121.761 120.748 1.013 RESID 38 (V): HA 4.377 4.377 4.273 0.104 RESID 38 (V): CA 61.066 61.066 61.503 -0.437 RESID 38 (V): CB 33.771 33.771 34.227 -0.456 RESID 38 (V): H 8.565 8.565 7.665 0.900 RESID 39 (D): N 127.585 127.585 128.370 -0.785 RESID 39 (D): HA 4.651 4.651 4.851 -0.200 RESID 39 (D): CA 53.845 53.845 53.313 0.532 RESID 39 (D): CB 41.429 41.429 40.891 0.538 RESID 39 (D): H 9.007 9.007 8.519 0.488 RESID 40 (V): N 129.021 129.021 126.065 2.956 RESID 40 (V): HA 3.495 3.495 3.841 -0.346 RESID 40 (V): CA 67.399 67.399 65.709 1.690 RESID 40 (V): CB 32.351 32.351 31.698 0.653 RESID 40 (V): H 8.632 8.632 8.410 0.222 RESID 41 (N): N 122.301 122.301 117.887 4.414 RESID 41 (N): HA 4.450 4.450 4.376 0.074 RESID 41 (N): CA 57.011 57.011 56.593 0.418 RESID 41 (N): CB 37.837 37.837 38.144 -0.307 RESID 41 (N): H 8.673 8.673 8.511 0.162 RESID 42 (A): N 124.313 124.313 122.590 1.723 RESID 42 (A): HA 4.198 4.198 4.242 -0.044 RESID 42 (A): CA 54.871 54.871 54.648 0.223 RESID 42 (A): CB 18.677 18.677 18.523 0.154 RESID 42 (A): H 8.420 8.420 7.663 0.757 RESID 43 (F): N 119.198 119.198 119.768 -0.570 RESID 43 (F): HA 4.483 4.483 4.212 0.271 RESID 43 (F): CA 58.167 58.167 59.088 -0.921 RESID 43 (F): CB 39.174 39.174 38.534 0.640 RESID 43 (F): H 8.611 8.611 8.809 -0.198 RESID 44 (T): N 116.700 116.700 114.224 2.476 RESID 44 (T): HA 4.349 4.349 3.740 0.609 RESID 44 (T): CA 68.443 68.443 65.759 2.684 RESID 44 (T): CB 68.248 68.248 68.363 -0.115 RESID 44 (T): H 8.881 8.881 8.722 0.159 RESID 45 (S): N 116.018 116.018 116.801 -0.783 RESID 45 (S): HA 4.117 4.117 4.186 -0.069 RESID 45 (S): CA 62.507 62.507 62.279 0.228 RESID 45 (S): CB 62.706 62.706 62.998 -0.292 RESID 45 (S): H 8.020 8.020 7.719 0.301 RESID 46 (G): N 108.460 108.460 108.946 -0.486 RESID 46 (G): CA 47.106 47.106 46.764 0.342 RESID 46 (G): H 7.871 7.871 7.603 0.268 RESID 47 (L): N 123.148 123.148 122.317 0.831 RESID 47 (L): HA 3.830 3.830 3.969 -0.139 RESID 47 (L): CA 58.340 58.340 57.362 0.978 RESID 47 (L): CB 42.432 42.432 41.344 1.088 RESID 47 (L): H 8.221 8.221 7.344 0.877 RESID 48 (R): N 118.694 118.694 119.076 -0.382 RESID 48 (R): HA 3.847 3.847 3.960 -0.113 RESID 48 (R): CA 60.238 60.238 59.833 0.405 RESID 48 (R): CB 30.345 30.345 29.800 0.545 RESID 48 (R): H 8.646 8.646 8.319 0.327 RESID 49 (A): N 122.114 122.114 120.664 1.450 RESID 49 (A): HA 4.159 4.159 4.245 -0.086 RESID 49 (A): CA 55.208 55.208 54.953 0.255 RESID 49 (A): CB 18.092 18.092 18.140 -0.048 RESID 49 (A): H 8.078 8.078 7.534 0.544 RESID 50 (T): N 115.708 115.708 116.645 -0.937 RESID 50 (T): HA 3.696 3.696 4.054 -0.358 RESID 50 (T): CA 67.692 67.692 66.905 0.787 RESID 50 (T): CB 68.599 68.599 68.969 -0.370 RESID 50 (T): H 7.577 7.577 7.572 0.005 RESID 51 (L): N 121.108 121.108 123.164 -2.056 RESID 51 (L): HA 3.791 3.791 4.171 -0.380 RESID 51 (L): CA 58.253 58.253 57.365 0.888 RESID 51 (L): CB 41.986 41.986 40.809 1.177 RESID 51 (L): H 8.014 8.014 8.743 -0.729 RESID 52 (S): N 115.122 115.122 114.369 0.753 RESID 52 (S): HA 4.154 4.154 4.086 0.068 RESID 52 (S): CA 61.765 61.765 61.497 0.268 RESID 52 (S): CB 62.901 62.901 62.832 0.069 RESID 52 (S): H 8.442 8.442 8.000 0.442 RESID 53 (N): N 119.438 119.438 119.549 -0.111 RESID 53 (N): HA 4.640 4.640 4.516 0.124 RESID 53 (N): CA 55.993 55.993 56.149 -0.156 RESID 53 (N): CB 39.508 39.508 38.846 0.661 RESID 53 (N): H 7.705 7.705 7.734 -0.029 RESID 54 (L): N 120.042 120.042 121.079 -1.037 RESID 54 (L): HA 4.193 4.193 4.182 0.011 RESID 54 (L): CA 57.115 57.115 57.524 -0.409 RESID 54 (L): CB 42.989 42.989 41.913 1.076 RESID 54 (L): H 7.811 7.811 8.608 -0.797 RESID 55 (G): N 109.450 109.450 105.540 3.910 RESID 55 (G): CA 47.676 47.676 46.281 1.395 RESID 55 (G): H 8.074 8.074 8.216 -0.142 RESID 56 (D): N 121.016 121.016 118.720 2.296 RESID 56 (D): HA 4.757 4.757 4.784 -0.027 RESID 56 (D): CA 54.811 54.811 53.465 1.346 RESID 56 (D): CB 40.538 40.538 41.586 -1.048 RESID 56 (D): H 8.144 8.144 7.510 0.634 RESID 57 (S): N 113.978 113.978 114.834 -0.856 RESID 57 (S): HA 4.305 4.305 4.430 -0.125 RESID 57 (S): CA 60.031 60.031 60.001 0.030 RESID 57 (S): CB 65.212 65.212 64.850 0.362 RESID 57 (S): H 7.742 7.742 7.783 -0.041 RESID 58 (G): N 110.315 110.315 109.111 1.204 RESID 58 (G): CA 45.690 45.690 44.862 0.828 RESID 58 (G): H 8.306 8.306 7.893 0.413 RESID 59 (M): N 120.024 120.024 117.100 2.924 RESID 59 (M): HA 4.416 4.416 4.750 -0.334 RESID 59 (M): CA 56.597 56.597 55.249 1.348 RESID 59 (M): CB 34.328 34.328 34.025 0.303 RESID 59 (M): H 7.686 7.686 7.313 0.373 RESID 60 (S): N 122.795 122.795 114.250 8.545 RESID 60 (S): HA 4.601 4.601 4.788 -0.187 RESID 60 (S): CA 57.598 57.598 54.903 2.695 RESID 60 (S): CB 62.511 62.511 65.169 -2.658 RESID 60 (S): H 9.088 9.088 8.346 0.742 RESID 61 (P): HA 4.215 4.215 4.507 -0.292 RESID 61 (P): CA 66.622 66.622 64.095 2.527 RESID 61 (P): CB 31.961 31.961 32.003 -0.042 RESID 62 (N): N 113.170 113.170 115.776 -2.606 RESID 62 (N): HA 4.377 4.377 4.644 -0.267 RESID 62 (N): CA 56.416 56.416 55.041 1.375 RESID 62 (N): CB 38.004 38.004 40.024 -2.020 RESID 62 (N): H 8.389 8.389 8.382 0.007 RESID 63 (E): N 120.222 120.222 120.696 -0.474 RESID 63 (E): HA 3.752 3.752 4.132 -0.380 RESID 63 (E): CA 59.668 59.668 58.519 1.149 RESID 63 (E): CB 37.837 37.837 29.132 8.705 RESID 63 (E): H 7.428 7.428 7.558 -0.130 RESID 64 (A): N 120.568 120.568 121.997 -1.429 RESID 64 (A): HA 4.076 4.076 4.074 0.002 RESID 64 (A): CA 54.820 54.820 55.482 -0.662 RESID 64 (A): CB 18.342 18.342 18.495 -0.154 RESID 64 (A): H 8.640 8.640 7.794 0.846 RESID 65 (K): N 115.104 115.104 116.802 -1.698 RESID 65 (K): HA 3.623 3.623 4.030 -0.407 RESID 65 (K): CA 60.876 60.876 58.818 2.058 RESID 65 (K): CB 32.852 32.852 31.929 0.923 RESID 65 (K): H 7.472 7.472 8.363 -0.891 RESID 66 (V): N 116.911 116.911 119.637 -2.726 RESID 66 (V): HA 3.551 3.551 4.017 -0.466 RESID 66 (V): CA 67.304 67.304 64.731 2.573 RESID 66 (V): CB 31.543 31.543 32.033 -0.490 RESID 66 (V): H 7.045 7.045 7.242 -0.197 RESID 67 (E): N 120.755 120.755 119.921 0.834 RESID 67 (E): HA 4.042 4.042 4.118 -0.076 RESID 67 (E): CA 58.409 58.409 59.425 -1.016 RESID 67 (E): CB 32.935 32.935 29.583 3.352 RESID 67 (E): H 8.439 8.439 8.614 -0.175 RESID 68 (V): N 119.280 119.280 116.230 3.050 RESID 68 (V): HA 3.355 3.355 3.677 -0.322 RESID 68 (V): CA 67.433 67.433 65.913 1.520 RESID 68 (V): CB 30.652 30.652 31.206 -0.553 RESID 68 (V): H 8.473 8.473 7.979 0.494 RESID 69 (L): N 117.578 117.578 119.332 -1.754 RESID 69 (L): HA 3.958 3.958 3.993 -0.035 RESID 69 (L): CA 58.357 58.357 57.435 0.921 RESID 69 (L): CB 42.098 42.098 41.386 0.712 RESID 69 (L): H 7.292 7.292 7.571 -0.279 RESID 70 (L): N 118.482 118.482 118.938 -0.456 RESID 70 (L): HA 3.981 3.981 3.980 0.001 RESID 70 (L): CA 58.374 58.374 57.812 0.562 RESID 70 (L): CB 42.181 42.181 41.976 0.205 RESID 70 (L): H 8.237 8.237 7.573 0.664 RESID 71 (E): N 123.582 123.582 119.848 3.734 RESID 71 (E): HA 3.724 3.724 3.992 -0.268 RESID 71 (E): CA 61.083 61.083 59.756 1.327 RESID 71 (E): CB 37.308 37.308 29.691 7.617 RESID 71 (E): H 8.915 8.915 7.938 0.977 RESID 72 (A): N 123.321 123.321 121.677 1.644 RESID 72 (A): HA 4.064 4.064 4.159 -0.095 RESID 72 (A): CA 55.700 55.700 55.201 0.499 RESID 72 (A): CB 17.841 17.841 18.741 -0.900 RESID 72 (A): H 8.994 8.994 8.262 0.732 RESID 73 (L): N 118.574 118.574 119.057 -0.483 RESID 73 (L): HA 3.958 3.958 4.032 -0.074 RESID 73 (L): CA 58.236 58.236 57.589 0.647 RESID 73 (L): CB 42.348 42.348 42.054 0.294 RESID 73 (L): H 8.544 8.544 7.584 0.960 RESID 74 (T): N 115.785 115.785 115.902 -0.117 RESID 74 (T): HA 3.578 3.578 3.854 -0.276 RESID 74 (T): CA 68.727 68.727 67.344 1.383 RESID 74 (T): CB 67.691 67.691 68.504 -0.812 RESID 74 (T): H 8.137 8.137 8.045 0.092 RESID 75 (A): N 123.543 123.543 123.209 0.334 RESID 75 (A): HA 3.696 3.696 4.379 -0.683 RESID 75 (A): CA 55.562 55.562 54.888 0.674 RESID 75 (A): CB 19.373 19.373 18.489 0.884 RESID 75 (A): H 8.585 8.585 7.640 0.945 RESID 76 (A): N 118.729 118.729 120.897 -2.168 RESID 76 (A): HA 3.774 3.774 4.009 -0.235 RESID 76 (A): CA 55.441 55.441 54.388 1.053 RESID 76 (A): CB 18.148 18.148 18.554 -0.406 RESID 76 (A): H 8.199 8.199 7.238 0.961 RESID 77 (L): N 117.321 117.321 119.441 -2.120 RESID 77 (L): HA 3.875 3.875 3.804 0.071 RESID 77 (L): CA 58.202 58.202 57.915 0.287 RESID 77 (L): CB 40.622 40.622 41.695 -1.073 RESID 77 (L): H 8.265 8.265 8.770 -0.505 RESID 78 (Q): N 121.687 121.687 117.835 3.852 RESID 78 (Q): HA 3.813 3.813 3.988 -0.175 RESID 78 (Q): CA 58.633 58.633 58.460 0.173 RESID 78 (Q): CB 32.439 32.439 28.297 4.142 RESID 78 (Q): H 8.776 8.776 7.962 0.814 RESID 79 (L): N 120.042 120.042 120.240 -0.198 RESID 79 (L): HA 4.008 4.008 4.136 -0.128 RESID 79 (L): CA 57.736 57.736 57.493 0.243 RESID 79 (L): CB 42.543 42.543 42.201 0.342 RESID 79 (L): H 7.990 7.990 7.317 0.673 RESID 80 (L): N 122.157 122.157 120.266 1.891 RESID 80 (L): HA 3.824 3.824 4.001 -0.177 RESID 80 (L): CA 58.089 58.089 57.013 1.076 RESID 80 (L): CB 42.404 42.404 39.934 2.470 RESID 80 (L): H 8.454 8.454 8.433 0.021 RESID 81 (S): N 114.179 114.179 114.758 -0.579 RESID 81 (S): HA 3.897 3.897 4.244 -0.347 RESID 81 (S): CA 61.756 61.756 60.579 1.177 RESID 81 (S): CB 63.486 63.486 62.997 0.489 RESID 81 (S): H 8.006 8.006 7.945 0.061 RESID 82 (S): N 113.392 113.392 114.894 -1.502 RESID 82 (S): HA 4.718 4.718 4.713 0.005 RESID 82 (S): CA 57.718 57.718 57.687 0.031 RESID 82 (S): CB 64.377 64.377 63.789 0.587 RESID 82 (S): H 7.160 7.160 7.975 -0.815 RESID 83 (S): N 117.607 117.607 117.867 -0.260 RESID 83 (S): HA 4.885 4.885 4.721 0.164 RESID 83 (S): CA 59.263 59.263 57.876 1.387 RESID 83 (S): CB 65.352 65.352 64.970 0.382 RESID 83 (S): H 7.369 7.369 7.832 -0.463 RESID 84 (T): N 117.656 117.656 114.454 3.202 RESID 84 (T): HA 4.545 4.545 4.430 0.115 RESID 84 (T): CA 62.006 62.006 62.286 -0.280 RESID 84 (T): CB 69.724 69.724 69.296 0.428 RESID 84 (T): H 8.488 8.488 8.281 0.207 RESID 85 (L): N 130.429 130.429 119.528 10.901 RESID 85 (L): HA 4.288 4.288 4.111 0.177 RESID 85 (L): CA 56.295 56.295 55.276 1.019 RESID 85 (L): CB 42.390 42.390 40.379 2.011 RESID 85 (L): H 8.878 8.878 7.700 1.178 RESID 86 (G): N 112.150 112.150 106.909 5.241 RESID 86 (G): CA 43.802 43.802 45.636 -1.834 RESID 86 (G): H 7.901 7.901 8.863 -0.962 RESID 87 (A): N 122.559 122.559 122.307 0.252 RESID 87 (A): HA 4.284 4.284 4.471 -0.187 RESID 87 (A): CA 51.955 51.955 52.090 -0.135 RESID 87 (A): CB 19.345 19.345 19.731 -0.386 RESID 87 (A): H 8.113 8.113 7.580 0.533 RESID 88 (V): N 122.375 122.375 117.829 4.546 RESID 88 (V): HA 3.807 3.807 4.282 -0.475 RESID 88 (V): CA 62.964 62.964 62.687 0.278 RESID 88 (V): CB 32.629 32.629 32.786 -0.157 RESID 88 (V): H 8.447 8.447 8.318 0.129 RESID 89 (D): N 127.408 127.408 119.651 7.757 RESID 89 (D): HA 4.858 4.858 4.479 0.379 RESID 89 (D): CA 52.602 52.602 54.744 -2.142 RESID 89 (D): CB 40.817 40.817 39.772 1.045 RESID 89 (D): H 8.570 8.570 8.442 0.128 RESID 90 (T): N 116.481 116.481 109.670 6.811 RESID 90 (T): HA 3.953 3.953 4.109 -0.156 RESID 90 (T): CA 63.879 63.879 64.104 -0.225 RESID 90 (T): CB 68.833 68.833 69.094 -0.261 RESID 90 (T): H 8.539 8.539 8.310 0.229 RESID 91 (T): N 114.681 114.681 114.282 0.399 RESID 91 (T): HA 4.182 4.182 4.279 -0.097 RESID 91 (T): CA 64.750 64.750 64.057 0.693 RESID 91 (T): CB 69.055 69.055 68.718 0.337 RESID 91 (T): H 8.335 8.335 7.924 0.411 RESID 92 (S): N 114.236 114.236 117.205 -2.969 RESID 92 (S): HA 4.668 4.668 4.606 0.062 RESID 92 (S): CA 58.460 58.460 58.470 -0.010 RESID 92 (S): CB 64.433 64.433 63.413 1.020 RESID 92 (S): H 7.642 7.642 7.579 0.063 RESID 93 (I): N 122.128 122.128 123.202 -1.074 RESID 93 (I): HA 3.813 3.813 3.766 0.047 RESID 93 (I): CA 65.130 65.130 65.212 -0.082 RESID 93 (I): CB 38.199 38.199 37.239 0.960 RESID 93 (I): H 7.276 7.276 7.169 0.107 RESID 94 (G): N 108.426 108.426 107.174 1.252 RESID 94 (G): CA 46.999 46.999 47.213 -0.214 RESID 94 (G): H 8.756 8.756 8.610 0.146 RESID 95 (L): N 123.674 123.674 122.393 1.281 RESID 95 (L): HA 4.282 4.282 4.167 0.115 RESID 95 (L): CA 58.029 58.029 57.654 0.375 RESID 95 (L): CB 41.262 41.262 41.789 -0.527 RESID 95 (L): H 7.568 7.568 7.570 -0.002 RESID 96 (T): N 119.717 119.717 116.738 2.979 RESID 96 (T): HA 3.837 3.837 3.944 -0.107 RESID 96 (T): CA 66.683 66.683 67.323 -0.640 RESID 96 (T): CB 67.969 67.969 68.614 -0.645 RESID 96 (T): H 8.430 8.430 8.497 -0.067 RESID 97 (S): N 117.285 117.285 116.078 1.207 RESID 97 (S): HA 4.094 4.094 4.146 -0.052 RESID 97 (S): CA 62.507 62.507 61.986 0.521 RESID 97 (S): CB 62.845 62.845 62.908 -0.063 RESID 97 (S): H 9.000 9.000 8.771 0.229 RESID 98 (N): N 121.846 121.846 119.311 2.535 RESID 98 (N): HA 4.388 4.388 4.618 -0.230 RESID 98 (N): CA 56.882 56.882 55.333 1.549 RESID 98 (N): CB 38.834 38.834 38.686 0.148 RESID 98 (N): H 7.939 7.939 7.680 0.259 RESID 99 (S): N 117.585 117.585 117.655 -0.070 RESID 99 (S): HA 4.204 4.204 4.316 -0.112 RESID 99 (S): CA 62.886 62.886 62.189 0.697 RESID 99 (S): CB 62.984 62.984 63.143 -0.159 RESID 99 (S): H 8.370 8.370 8.164 0.206 RESID 100 (V): N 121.524 121.524 119.288 2.236 RESID 100 (V): HA 3.551 3.551 3.905 -0.354 RESID 100 (V): CA 67.951 67.951 66.508 1.442 RESID 100 (V): CB 31.654 31.654 31.258 0.397 RESID 100 (V): H 8.565 8.565 8.266 0.299 RESID 101 (S): N 113.005 113.005 116.183 -3.178 RESID 101 (S): HA 3.875 3.875 4.131 -0.256 RESID 101 (S): CA 62.326 62.326 61.664 0.662 RESID 101 (S): CB 63.263 63.263 62.847 0.416 RESID 101 (S): H 8.272 8.272 7.807 0.465 RESID 102 (K): N 119.357 119.357 121.520 -2.163 RESID 102 (K): HA 4.020 4.020 4.107 -0.087 RESID 102 (K): CA 59.599 59.599 59.043 0.556 RESID 102 (K): CB 33.143 33.143 32.476 0.667 RESID 102 (K): H 7.953 7.953 7.825 0.128 RESID 103 (A): N 120.882 120.882 122.753 -1.871 RESID 103 (A): HA 4.243 4.243 3.998 0.245 RESID 103 (A): CA 54.587 54.587 54.895 -0.308 RESID 103 (A): CB 20.626 20.626 18.318 2.308 RESID 103 (A): H 8.049 8.049 8.315 -0.266 RESID 104 (V): N 116.191 116.191 118.579 -2.388 RESID 104 (V): HA 3.249 3.249 3.389 -0.140 RESID 104 (V): CA 67.114 67.114 66.703 0.411 RESID 104 (V): CB 31.014 31.014 31.786 -0.772 RESID 104 (V): H 8.572 8.572 8.251 0.321 RESID 105 (A): N 121.884 121.884 120.460 1.424 RESID 105 (A): HA 3.891 3.891 4.263 -0.372 RESID 105 (A): CA 55.303 55.303 54.292 1.011 RESID 105 (A): CB 18.482 18.482 18.393 0.089 RESID 105 (A): H 8.347 8.347 7.796 0.551 RESID 106 (Q): N 113.657 113.657 118.846 -5.189 RESID 106 (Q): HA 4.031 4.031 4.154 -0.123 RESID 106 (Q): CA 58.348 58.348 57.366 0.982 RESID 106 (Q): CB 35.247 35.247 29.178 6.069 RESID 106 (Q): H 7.838 7.838 7.980 -0.142 RESID 107 (A): N 117.818 117.818 120.482 -2.664 RESID 107 (A): HA 4.254 4.254 4.320 -0.066 RESID 107 (A): CA 54.155 54.155 53.917 0.238 RESID 107 (A): CB 22.158 22.158 19.635 2.523 RESID 107 (A): H 8.145 8.145 7.963 0.182 RESID 108 (L): N 113.428 113.428 118.086 -4.658 RESID 108 (L): HA 4.422 4.422 4.328 0.094 RESID 108 (L): CA 54.405 54.405 55.318 -0.913 RESID 108 (L): CB 42.655 42.655 42.860 -0.205 RESID 108 (L): H 8.341 8.341 7.847 0.494 N HA C CA CB H RESID 3 (F): 1.178 -0.216 ----- 1.794 0.318 -0.142 RESID 4 (G): -1.591 ----- ----- 0.341 ----- 0.270 RESID 5 (L): 1.418 -0.165 ----- 0.172 0.123 0.270 RESID 6 (V): 4.194 -0.075 ----- -0.085 0.634 0.033 RESID 7 (L): 2.897 0.033 ----- 0.606 0.146 0.667 RESID 8 (N): -1.292 0.120 ----- -0.534 -0.096 0.033 RESID 9 (S): -0.984 0.195 ----- -1.164 0.569 -0.548 RESID 10 (P): ----- 0.054 ----- 0.242 -0.052 ----- RESID 11 (N): 0.030 0.214 ----- 0.139 1.015 0.184 RESID 12 (G): 13.078 ----- ----- -1.306 ----- -0.321 RESID 13 (L): 5.255 -0.787 ----- 2.768 1.720 0.885 RESID 14 (R): -5.255 0.094 ----- -0.826 -0.243 0.116 RESID 15 (S): 4.519 -0.018 ----- -0.247 1.188 0.588 RESID 16 (P): ----- 0.094 ----- 0.200 -0.163 ----- RESID 17 (Q): -1.425 0.012 ----- 0.757 0.734 -0.052 RESID 18 (A): -0.093 -0.439 ----- 0.550 1.007 -0.464 RESID 19 (K): -2.342 -0.324 ----- 1.709 -0.500 -0.009 RESID 20 (A): -2.147 0.051 ----- 0.128 0.080 -0.455 RESID 21 (R): -0.613 0.001 ----- 1.399 1.720 -0.222 RESID 22 (I): 2.582 -0.170 ----- 0.843 0.352 1.247 RESID 23 (N): 0.525 -0.055 ----- 0.298 0.606 0.526 RESID 24 (N): -0.614 -0.018 ----- 0.208 -0.591 0.286 RESID 25 (L): 2.091 0.046 ----- -0.045 1.086 0.854 RESID 26 (A): 2.899 -0.346 ----- 0.982 -1.311 0.809 RESID 27 (S): 0.424 -0.339 ----- 2.001 -1.126 0.642 RESID 28 (A): -1.021 0.061 ----- 0.037 -0.669 -0.137 RESID 29 (L): 0.426 -0.059 ----- -0.079 1.103 0.207 RESID 30 (S): 0.221 -0.006 ----- 1.159 0.011 0.110 RESID 31 (T): -5.323 0.225 ----- -1.201 0.203 -0.564 RESID 32 (A): -0.177 0.106 ----- -0.436 1.031 0.220 RESID 33 (V): -1.121 0.396 ----- -1.139 0.678 -0.418 RESID 34 (G): -0.813 ----- ----- -0.584 ----- -0.657 RESID 35 (R): 0.298 0.061 ----- 0.999 0.052 0.226 RESID 36 (N): -2.329 0.088 ----- 0.596 -0.126 0.504 RESID 37 (G): -0.857 ----- ----- -0.794 ----- -0.148 RESID 38 (V): 1.013 0.104 ----- -0.437 -0.456 0.900 RESID 39 (D): -0.785 -0.200 ----- 0.532 0.538 0.488 RESID 40 (V): 2.956 -0.346 ----- 1.690 0.653 0.222 RESID 41 (N): 4.414 0.074 ----- 0.418 -0.307 0.162 RESID 42 (A): 1.723 -0.044 ----- 0.223 0.154 0.757 RESID 43 (F): -0.570 0.271 ----- -0.921 0.640 -0.198 RESID 44 (T): 2.476 0.609 ----- 2.684 -0.115 0.159 RESID 45 (S): -0.783 -0.069 ----- 0.228 -0.292 0.301 RESID 46 (G): -0.486 ----- ----- 0.342 ----- 0.268 RESID 47 (L): 0.831 -0.139 ----- 0.978 1.088 0.877 RESID 48 (R): -0.382 -0.113 ----- 0.405 0.545 0.327 RESID 49 (A): 1.450 -0.086 ----- 0.255 -0.048 0.544 RESID 50 (T): -0.937 -0.358 ----- 0.787 -0.370 0.005 RESID 51 (L): -2.056 -0.380 ----- 0.888 1.177 -0.729 RESID 52 (S): 0.753 0.068 ----- 0.268 0.069 0.442 RESID 53 (N): -0.111 0.124 ----- -0.156 0.661 -0.029 RESID 54 (L): -1.037 0.011 ----- -0.409 1.076 -0.797 RESID 55 (G): 3.910 ----- ----- 1.395 ----- -0.142 RESID 56 (D): 2.296 -0.027 ----- 1.346 -1.048 0.634 RESID 57 (S): -0.856 -0.125 ----- 0.030 0.362 -0.041 RESID 58 (G): 1.204 ----- ----- 0.828 ----- 0.413 RESID 59 (M): 2.924 -0.334 ----- 1.348 0.303 0.373 RESID 60 (S): 8.545 -0.187 ----- 2.695 -2.658 0.742 RESID 61 (P): ----- -0.292 ----- 2.527 -0.042 ----- RESID 62 (N): -2.606 -0.267 ----- 1.375 -2.020 0.007 RESID 63 (E): -0.474 -0.380 ----- 1.149 8.705 -0.130 RESID 64 (A): -1.429 0.002 ----- -0.662 -0.154 0.846 RESID 65 (K): -1.698 -0.407 ----- 2.058 0.923 -0.891 RESID 66 (V): -2.726 -0.466 ----- 2.573 -0.490 -0.197 RESID 67 (E): 0.834 -0.076 ----- -1.016 3.352 -0.175 RESID 68 (V): 3.050 -0.322 ----- 1.520 -0.553 0.494 RESID 69 (L): -1.754 -0.035 ----- 0.921 0.712 -0.279 RESID 70 (L): -0.456 0.001 ----- 0.562 0.205 0.664 RESID 71 (E): 3.734 -0.268 ----- 1.327 7.617 0.977 RESID 72 (A): 1.644 -0.095 ----- 0.499 -0.900 0.732 RESID 73 (L): -0.483 -0.074 ----- 0.647 0.294 0.960 RESID 74 (T): -0.117 -0.276 ----- 1.383 -0.812 0.092 RESID 75 (A): 0.334 -0.683 ----- 0.674 0.884 0.945 RESID 76 (A): -2.168 -0.235 ----- 1.053 -0.406 0.961 RESID 77 (L): -2.120 0.071 ----- 0.287 -1.073 -0.505 RESID 78 (Q): 3.852 -0.175 ----- 0.173 4.142 0.814 RESID 79 (L): -0.198 -0.128 ----- 0.243 0.342 0.673 RESID 80 (L): 1.891 -0.177 ----- 1.076 2.470 0.021 RESID 81 (S): -0.579 -0.347 ----- 1.177 0.489 0.061 RESID 82 (S): -1.502 0.005 ----- 0.031 0.587 -0.815 RESID 83 (S): -0.260 0.164 ----- 1.387 0.382 -0.463 RESID 84 (T): 3.202 0.115 ----- -0.280 0.428 0.207 RESID 85 (L): 10.901 0.177 ----- 1.019 2.011 1.178 RESID 86 (G): 5.241 ----- ----- -1.834 ----- -0.962 RESID 87 (A): 0.252 -0.187 ----- -0.135 -0.386 0.533 RESID 88 (V): 4.546 -0.475 ----- 0.278 -0.157 0.129 RESID 89 (D): 7.757 0.379 ----- -2.142 1.045 0.128 RESID 90 (T): 6.811 -0.156 ----- -0.225 -0.261 0.229 RESID 91 (T): 0.399 -0.097 ----- 0.693 0.337 0.411 RESID 92 (S): -2.969 0.062 ----- -0.010 1.020 0.063 RESID 93 (I): -1.074 0.047 ----- -0.082 0.960 0.107 RESID 94 (G): 1.252 ----- ----- -0.214 ----- 0.146 RESID 95 (L): 1.281 0.115 ----- 0.375 -0.527 -0.002 RESID 96 (T): 2.979 -0.107 ----- -0.640 -0.645 -0.067 RESID 97 (S): 1.207 -0.052 ----- 0.521 -0.063 0.229 RESID 98 (N): 2.535 -0.230 ----- 1.549 0.148 0.259 RESID 99 (S): -0.070 -0.112 ----- 0.697 -0.159 0.206 RESID 100 (V): 2.236 -0.354 ----- 1.442 0.397 0.299 RESID 101 (S): -3.178 -0.256 ----- 0.662 0.416 0.465 RESID 102 (K): -2.163 -0.087 ----- 0.556 0.667 0.128 RESID 103 (A): -1.871 0.245 ----- -0.308 2.308 -0.266 RESID 104 (V): -2.388 -0.140 ----- 0.411 -0.772 0.321 RESID 105 (A): 1.424 -0.372 ----- 1.011 0.089 0.551 RESID 106 (Q): -5.189 -0.123 ----- 0.982 6.069 -0.142 RESID 107 (A): -2.664 -0.066 ----- 0.238 2.523 0.182 RESID 108 (L): -4.658 0.094 ----- -0.913 -0.205 0.494 DATA CS_STAT_INFO N RMS: 3.081 ppm Count: 104 Average Difference: -0.615 +/- 3.034 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 115 Average Difference: 0.065 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.049 ppm Count: 107 Average Difference: -0.469 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 1.664 ppm Count: 98 Average Difference: -0.520 +/- 1.588 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 104 Average Difference: -0.198 +/- 0.473 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 117.733 -0.621 RESID 2 (S): HA 4.500 4.500 4.146 0.354 RESID 2 (S): CA 58.547 58.547 58.747 -0.200 RESID 2 (S): CB 63.820 63.820 64.054 -0.234 RESID 2 (S): H 8.748 8.748 8.331 0.417 RESID 3 (F): N 123.783 123.783 121.649 2.134 RESID 3 (F): HA 4.221 4.221 4.489 -0.268 RESID 3 (F): CA 61.091 61.091 58.581 2.510 RESID 3 (F): CB 38.867 38.867 38.488 0.379 RESID 3 (F): H 8.398 8.398 8.618 -0.220 RESID 4 (G): N 106.435 106.435 107.828 -1.393 RESID 4 (G): CA 47.219 47.219 46.349 0.870 RESID 4 (G): H 8.699 8.699 8.051 0.648 RESID 5 (L): N 121.041 121.041 119.838 1.203 RESID 5 (L): HA 4.131 4.131 4.239 -0.108 RESID 5 (L): CA 57.606 57.606 57.107 0.499 RESID 5 (L): CB 41.791 41.791 41.543 0.248 RESID 5 (L): H 7.590 7.590 7.450 0.140 RESID 6 (V): N 118.980 118.980 115.012 3.968 RESID 6 (V): HA 3.701 3.701 3.778 -0.077 RESID 6 (V): CA 65.768 65.768 65.470 0.298 RESID 6 (V): CB 32.323 32.323 31.725 0.598 RESID 6 (V): H 7.630 7.630 7.566 0.064 RESID 7 (L): N 120.127 120.127 116.482 3.645 RESID 7 (L): HA 4.260 4.260 4.164 0.096 RESID 7 (L): CA 57.071 57.071 56.828 0.242 RESID 7 (L): CB 41.791 41.791 41.520 0.271 RESID 7 (L): H 8.171 8.171 7.513 0.658 RESID 8 (N): N 114.592 114.592 116.218 -1.626 RESID 8 (N): HA 4.824 4.824 4.681 0.143 RESID 8 (N): CA 52.723 52.723 53.629 -0.906 RESID 8 (N): CB 39.341 39.341 39.295 0.046 RESID 8 (N): H 7.602 7.602 7.628 -0.026 RESID 9 (S): N 116.029 116.029 116.819 -0.790 RESID 9 (S): HA 4.690 4.690 4.538 0.152 RESID 9 (S): CA 56.675 56.675 57.661 -0.987 RESID 9 (S): CB 64.210 64.210 63.646 0.564 RESID 9 (S): H 7.186 7.186 7.799 -0.613 RESID 10 (P): HA 4.439 4.439 4.449 -0.010 RESID 10 (P): CA 64.707 64.707 64.564 0.143 RESID 10 (P): CB 32.044 32.044 32.081 -0.037 RESID 11 (N): N 114.702 114.702 114.012 0.690 RESID 11 (N): HA 5.059 5.059 4.840 0.219 RESID 11 (N): CA 52.766 52.766 51.831 0.935 RESID 11 (N): CB 40.287 40.287 37.768 2.519 RESID 11 (N): H 8.150 8.150 7.888 0.262 RESID 12 (G): N 122.938 122.938 109.463 13.475 RESID 12 (G): CA 44.121 44.121 45.724 -1.603 RESID 12 (G): H 7.324 7.324 7.647 -0.323 RESID 13 (L): N 124.662 124.662 120.108 4.554 RESID 13 (L): HA 3.729 3.729 4.508 -0.779 RESID 13 (L): CA 58.020 58.020 55.325 2.696 RESID 13 (L): CB 43.685 43.685 42.353 1.332 RESID 13 (L): H 9.253 9.253 8.334 0.919 RESID 14 (R): N 113.071 113.071 118.651 -5.580 RESID 14 (R): HA 4.288 4.288 4.187 0.101 RESID 14 (R): CA 56.390 56.390 57.062 -0.672 RESID 14 (R): CB 30.039 30.039 30.424 -0.385 RESID 14 (R): H 8.168 8.168 8.058 0.110 RESID 15 (S): N 118.055 118.055 113.600 4.455 RESID 15 (S): HA 4.690 4.690 4.668 0.022 RESID 15 (S): CA 57.520 57.520 57.451 0.069 RESID 15 (S): CB 65.463 65.463 64.333 1.130 RESID 15 (S): H 8.264 8.264 7.761 0.503 RESID 16 (P): HA 4.377 4.377 4.320 0.057 RESID 16 (P): CA 65.354 65.354 64.973 0.381 RESID 16 (P): CB 31.766 31.766 31.956 -0.189 RESID 17 (Q): N 117.374 117.374 117.586 -0.212 RESID 17 (Q): HA 4.115 4.115 4.073 0.042 RESID 17 (Q): CA 59.271 59.271 58.733 0.538 RESID 17 (Q): CB 27.894 27.894 27.261 0.633 RESID 17 (Q): H 8.661 8.661 8.770 -0.109 RESID 18 (A): N 122.904 122.904 122.558 0.346 RESID 18 (A): HA 3.869 3.869 4.111 -0.242 RESID 18 (A): CA 55.389 55.389 54.691 0.699 RESID 18 (A): CB 19.317 19.317 18.403 0.914 RESID 18 (A): H 7.785 7.785 7.580 0.205 RESID 19 (K): N 116.947 116.947 119.150 -2.203 RESID 19 (K): HA 3.752 3.752 4.004 -0.252 RESID 19 (K): CA 60.730 60.730 59.333 1.397 RESID 19 (K): CB 31.599 31.599 32.190 -0.591 RESID 19 (K): H 7.410 7.410 7.518 -0.108 RESID 20 (A): N 119.887 119.887 121.847 -1.960 RESID 20 (A): HA 4.171 4.171 4.104 0.067 RESID 20 (A): CA 55.009 55.009 54.888 0.121 RESID 20 (A): CB 18.287 18.287 18.194 0.093 RESID 20 (A): H 7.362 7.362 7.590 -0.228 RESID 21 (R): N 118.182 118.182 118.780 -0.598 RESID 21 (R): HA 4.048 4.048 4.027 0.021 RESID 21 (R): CA 60.592 60.592 59.196 1.396 RESID 21 (R): CB 32.016 32.016 30.285 1.730 RESID 21 (R): H 7.502 7.502 7.418 0.084 RESID 22 (I): N 122.484 122.484 119.814 2.670 RESID 22 (I): HA 3.545 3.545 3.787 -0.242 RESID 22 (I): CA 66.010 66.010 65.207 0.803 RESID 22 (I): CB 38.004 38.004 37.502 0.502 RESID 22 (I): H 9.258 9.258 8.233 1.025 RESID 23 (N): N 119.721 119.721 118.540 1.181 RESID 23 (N): HA 4.277 4.277 4.328 -0.051 RESID 23 (N): CA 57.158 57.158 56.923 0.235 RESID 23 (N): CB 38.951 38.951 38.324 0.627 RESID 23 (N): H 8.395 8.395 7.981 0.414 RESID 24 (N): N 117.554 117.554 117.910 -0.356 RESID 24 (N): HA 4.495 4.495 4.524 -0.029 RESID 24 (N): CA 56.459 56.459 56.088 0.371 RESID 24 (N): CB 37.954 37.954 38.083 -0.129 RESID 24 (N): H 8.002 8.002 7.680 0.322 RESID 25 (L): N 123.367 123.367 121.623 1.744 RESID 25 (L): HA 4.154 4.154 4.135 0.019 RESID 25 (L): CA 57.917 57.917 58.225 -0.308 RESID 25 (L): CB 42.933 42.933 41.837 1.096 RESID 25 (L): H 8.235 8.235 7.953 0.282 RESID 26 (A): N 123.137 123.137 120.627 2.510 RESID 26 (A): HA 3.869 3.869 4.221 -0.352 RESID 26 (A): CA 55.708 55.708 54.783 0.925 RESID 26 (A): CB 16.950 16.950 18.274 -1.324 RESID 26 (A): H 9.068 9.068 8.352 0.716 RESID 27 (S): N 113.809 113.809 112.947 0.862 RESID 27 (S): HA 4.182 4.182 4.493 -0.311 RESID 27 (S): CA 62.075 62.075 60.078 1.996 RESID 27 (S): CB 62.929 62.929 63.980 -1.051 RESID 27 (S): H 8.004 8.004 7.348 0.656 RESID 28 (A): N 124.782 124.782 125.688 -0.906 RESID 28 (A): HA 4.204 4.204 4.062 0.142 RESID 28 (A): CA 55.260 55.260 55.242 0.018 RESID 28 (A): CB 17.702 17.702 18.424 -0.722 RESID 28 (A): H 7.970 7.970 8.040 -0.070 RESID 29 (L): N 117.907 117.907 117.760 0.147 RESID 29 (L): HA 3.824 3.824 3.827 -0.003 RESID 29 (L): CA 57.995 57.995 58.187 -0.192 RESID 29 (L): CB 42.526 42.526 41.386 1.140 RESID 29 (L): H 8.960 8.960 8.743 0.217 RESID 30 (S): N 112.859 112.859 111.840 1.019 RESID 30 (S): HA 4.076 4.076 4.097 -0.021 RESID 30 (S): CA 61.998 61.998 60.736 1.262 RESID 30 (S): CB 63.012 63.012 62.941 0.071 RESID 30 (S): H 7.951 7.951 7.917 0.034 RESID 31 (T): N 109.820 109.820 115.628 -5.808 RESID 31 (T): HA 4.472 4.472 4.264 0.208 RESID 31 (T): CA 62.731 62.731 64.207 -1.476 RESID 31 (T): CB 69.362 69.362 69.143 0.219 RESID 31 (T): H 7.164 7.164 7.452 -0.288 RESID 32 (A): N 122.926 122.926 123.117 -0.191 RESID 32 (A): HA 4.427 4.427 4.290 0.137 RESID 32 (A): CA 53.085 53.085 53.489 -0.404 RESID 32 (A): CB 20.626 20.626 19.919 0.707 RESID 32 (A): H 7.997 7.997 7.848 0.149 RESID 33 (V): N 116.339 116.339 117.656 -1.317 RESID 33 (V): HA 4.461 4.461 4.074 0.387 RESID 33 (V): CA 61.601 61.601 62.758 -1.157 RESID 33 (V): CB 32.629 32.629 31.902 0.727 RESID 33 (V): H 7.550 7.550 8.009 -0.459 RESID 34 (G): N 113.114 113.114 113.961 -0.847 RESID 34 (G): CA 45.269 45.269 45.880 -0.611 RESID 34 (G): H 7.886 7.886 8.538 -0.652 RESID 35 (R): N 120.709 120.709 120.405 0.304 RESID 35 (R): HA 4.383 4.383 4.312 0.071 RESID 35 (R): CA 57.900 57.900 56.940 0.960 RESID 35 (R): CB 29.872 29.872 29.814 0.058 RESID 35 (R): H 8.773 8.773 8.533 0.240 RESID 36 (N): N 114.578 114.578 116.791 -2.213 RESID 36 (N): HA 4.824 4.824 4.730 0.094 RESID 36 (N): CA 53.094 53.094 52.306 0.788 RESID 36 (N): CB 38.617 38.617 38.279 0.338 RESID 36 (N): H 8.628 8.628 7.993 0.635 RESID 37 (G): N 108.462 108.462 109.734 -1.272 RESID 37 (G): CA 44.717 44.717 45.844 -1.127 RESID 37 (G): H 7.880 7.880 8.100 -0.220 RESID 38 (V): N 121.761 121.761 120.217 1.544 RESID 38 (V): HA 4.377 4.377 4.236 0.141 RESID 38 (V): CA 61.066 61.066 61.463 -0.397 RESID 38 (V): CB 33.771 33.771 33.930 -0.159 RESID 38 (V): H 8.565 8.565 7.734 0.831 RESID 39 (D): N 127.585 127.585 128.010 -0.425 RESID 39 (D): HA 4.651 4.651 4.892 -0.241 RESID 39 (D): CA 53.845 53.845 52.831 1.014 RESID 39 (D): CB 41.429 41.429 40.476 0.953 RESID 39 (D): H 9.007 9.007 8.494 0.513 RESID 40 (V): N 129.021 129.021 126.631 2.390 RESID 40 (V): HA 3.495 3.495 3.810 -0.315 RESID 40 (V): CA 67.399 67.399 65.141 2.258 RESID 40 (V): CB 32.351 32.351 31.518 0.833 RESID 40 (V): H 8.632 8.632 8.670 -0.038 RESID 41 (N): N 122.301 122.301 118.599 3.702 RESID 41 (N): HA 4.450 4.450 4.353 0.097 RESID 41 (N): CA 57.011 57.011 56.741 0.270 RESID 41 (N): CB 37.837 37.837 38.385 -0.548 RESID 41 (N): H 8.673 8.673 7.970 0.703 RESID 42 (A): N 124.313 124.313 122.611 1.702 RESID 42 (A): HA 4.198 4.198 4.261 -0.063 RESID 42 (A): CA 54.871 54.871 54.597 0.274 RESID 42 (A): CB 18.677 18.677 18.429 0.248 RESID 42 (A): H 8.420 8.420 7.483 0.937 RESID 43 (F): N 119.198 119.198 119.738 -0.540 RESID 43 (F): HA 4.483 4.483 4.213 0.270 RESID 43 (F): CA 58.167 58.167 59.064 -0.897 RESID 43 (F): CB 39.174 39.174 38.540 0.634 RESID 43 (F): H 8.611 8.611 8.807 -0.196 RESID 44 (T): N 116.700 116.700 114.283 2.417 RESID 44 (T): HA 4.349 4.349 3.770 0.579 RESID 44 (T): CA 68.443 68.443 65.683 2.760 RESID 44 (T): CB 68.248 68.248 68.363 -0.115 RESID 44 (T): H 8.881 8.881 8.729 0.152 RESID 45 (S): N 116.018 116.018 116.910 -0.892 RESID 45 (S): HA 4.117 4.117 4.188 -0.071 RESID 45 (S): CA 62.507 62.507 62.349 0.158 RESID 45 (S): CB 62.706 62.706 63.001 -0.295 RESID 45 (S): H 8.020 8.020 7.740 0.280 RESID 46 (G): N 108.460 108.460 109.000 -0.540 RESID 46 (G): CA 47.106 47.106 46.779 0.327 RESID 46 (G): H 7.871 7.871 7.717 0.154 RESID 47 (L): N 123.148 123.148 122.440 0.708 RESID 47 (L): HA 3.830 3.830 3.929 -0.099 RESID 47 (L): CA 58.340 58.340 57.527 0.813 RESID 47 (L): CB 42.432 42.432 41.540 0.892 RESID 47 (L): H 8.221 8.221 7.397 0.824 RESID 48 (R): N 118.694 118.694 119.183 -0.489 RESID 48 (R): HA 3.847 3.847 3.978 -0.131 RESID 48 (R): CA 60.238 60.238 59.794 0.445 RESID 48 (R): CB 30.345 30.345 29.821 0.524 RESID 48 (R): H 8.646 8.646 8.322 0.324 RESID 49 (A): N 122.114 122.114 120.672 1.442 RESID 49 (A): HA 4.159 4.159 4.263 -0.104 RESID 49 (A): CA 55.208 55.208 55.018 0.190 RESID 49 (A): CB 18.092 18.092 18.176 -0.084 RESID 49 (A): H 8.078 8.078 7.586 0.492 RESID 50 (T): N 115.708 115.708 116.525 -0.817 RESID 50 (T): HA 3.696 3.696 4.068 -0.372 RESID 50 (T): CA 67.692 67.692 66.533 1.159 RESID 50 (T): CB 68.599 68.599 68.620 -0.021 RESID 50 (T): H 7.577 7.577 7.802 -0.225 RESID 51 (L): N 121.108 121.108 122.918 -1.810 RESID 51 (L): HA 3.791 3.791 4.094 -0.303 RESID 51 (L): CA 58.253 58.253 57.879 0.374 RESID 51 (L): CB 41.986 41.986 40.834 1.151 RESID 51 (L): H 8.014 8.014 8.741 -0.727 RESID 52 (S): N 115.122 115.122 113.765 1.357 RESID 52 (S): HA 4.154 4.154 4.091 0.063 RESID 52 (S): CA 61.765 61.765 61.353 0.412 RESID 52 (S): CB 62.901 62.901 62.880 0.021 RESID 52 (S): H 8.442 8.442 7.908 0.534 RESID 53 (N): N 119.438 119.438 119.016 0.422 RESID 53 (N): HA 4.640 4.640 4.556 0.084 RESID 53 (N): CA 55.993 55.993 55.818 0.175 RESID 53 (N): CB 39.508 39.508 38.717 0.791 RESID 53 (N): H 7.705 7.705 7.702 0.003 RESID 54 (L): N 120.042 120.042 120.270 -0.228 RESID 54 (L): HA 4.193 4.193 4.344 -0.151 RESID 54 (L): CA 57.115 57.115 57.143 -0.028 RESID 54 (L): CB 42.989 42.989 42.016 0.973 RESID 54 (L): H 7.811 7.811 8.512 -0.701 RESID 55 (G): N 109.450 109.450 105.979 3.471 RESID 55 (G): CA 47.676 47.676 46.161 1.515 RESID 55 (G): H 8.074 8.074 8.058 0.016 RESID 56 (D): N 121.016 121.016 118.452 2.564 RESID 56 (D): HA 4.757 4.757 4.824 -0.067 RESID 56 (D): CA 54.811 54.811 53.166 1.645 RESID 56 (D): CB 40.538 40.538 41.360 -0.822 RESID 56 (D): H 8.144 8.144 7.499 0.645 RESID 57 (S): N 113.978 113.978 114.762 -0.784 RESID 57 (S): HA 4.305 4.305 4.464 -0.159 RESID 57 (S): CA 60.031 60.031 59.872 0.159 RESID 57 (S): CB 65.212 65.212 64.511 0.701 RESID 57 (S): H 7.742 7.742 7.772 -0.030 RESID 58 (G): N 110.315 110.315 107.771 2.544 RESID 58 (G): CA 45.690 45.690 44.924 0.766 RESID 58 (G): H 8.306 8.306 7.932 0.374 RESID 59 (M): N 120.024 120.024 116.867 3.157 RESID 59 (M): HA 4.416 4.416 4.809 -0.393 RESID 59 (M): CA 56.597 56.597 54.844 1.753 RESID 59 (M): CB 34.328 34.328 34.113 0.215 RESID 59 (M): H 7.686 7.686 7.360 0.326 RESID 60 (S): N 122.795 122.795 114.445 8.350 RESID 60 (S): HA 4.601 4.601 4.790 -0.189 RESID 60 (S): CA 57.598 57.598 54.839 2.759 RESID 60 (S): CB 62.511 62.511 64.988 -2.477 RESID 60 (S): H 9.088 9.088 8.274 0.814 RESID 61 (P): HA 4.215 4.215 4.528 -0.313 RESID 61 (P): CA 66.622 66.622 64.232 2.390 RESID 61 (P): CB 31.961 31.961 31.929 0.032 RESID 62 (N): N 113.170 113.170 116.439 -3.269 RESID 62 (N): HA 4.377 4.377 4.695 -0.318 RESID 62 (N): CA 56.416 56.416 55.262 1.154 RESID 62 (N): CB 38.004 38.004 39.984 -1.980 RESID 62 (N): H 8.389 8.389 8.417 -0.028 RESID 63 (E): N 120.222 120.222 120.696 -0.474 RESID 63 (E): HA 3.752 3.752 4.120 -0.368 RESID 63 (E): CA 59.668 59.668 58.602 1.067 RESID 63 (E): CB 37.837 37.837 29.131 8.706 RESID 63 (E): H 7.428 7.428 7.565 -0.137 RESID 64 (A): N 120.568 120.568 122.089 -1.521 RESID 64 (A): HA 4.076 4.076 4.056 0.020 RESID 64 (A): CA 54.820 54.820 55.450 -0.630 RESID 64 (A): CB 18.342 18.342 18.556 -0.214 RESID 64 (A): H 8.640 8.640 7.798 0.842 RESID 65 (K): N 115.104 115.104 117.157 -2.053 RESID 65 (K): HA 3.623 3.623 3.985 -0.362 RESID 65 (K): CA 60.876 60.876 59.276 1.600 RESID 65 (K): CB 32.852 32.852 32.152 0.700 RESID 65 (K): H 7.472 7.472 8.255 -0.783 RESID 66 (V): N 116.911 116.911 119.442 -2.531 RESID 66 (V): HA 3.551 3.551 3.948 -0.397 RESID 66 (V): CA 67.304 67.304 64.541 2.763 RESID 66 (V): CB 31.543 31.543 31.926 -0.383 RESID 66 (V): H 7.045 7.045 7.267 -0.222 RESID 67 (E): N 120.755 120.755 119.923 0.832 RESID 67 (E): HA 4.042 4.042 4.112 -0.070 RESID 67 (E): CA 58.409 58.409 59.985 -1.576 RESID 67 (E): CB 32.935 32.935 29.747 3.188 RESID 67 (E): H 8.439 8.439 8.595 -0.156 RESID 68 (V): N 119.280 119.280 115.658 3.622 RESID 68 (V): HA 3.355 3.355 3.766 -0.411 RESID 68 (V): CA 67.433 67.433 66.278 1.155 RESID 68 (V): CB 30.652 30.652 31.037 -0.385 RESID 68 (V): H 8.473 8.473 8.039 0.434 RESID 69 (L): N 117.578 117.578 119.710 -2.132 RESID 69 (L): HA 3.958 3.958 4.001 -0.043 RESID 69 (L): CA 58.357 58.357 57.432 0.924 RESID 69 (L): CB 42.098 42.098 41.271 0.827 RESID 69 (L): H 7.292 7.292 7.543 -0.251 RESID 70 (L): N 118.482 118.482 118.853 -0.371 RESID 70 (L): HA 3.981 3.981 3.941 0.040 RESID 70 (L): CA 58.374 58.374 58.003 0.371 RESID 70 (L): CB 42.181 42.181 41.962 0.219 RESID 70 (L): H 8.237 8.237 7.578 0.659 RESID 71 (E): N 123.582 123.582 120.220 3.362 RESID 71 (E): HA 3.724 3.724 3.974 -0.250 RESID 71 (E): CA 61.083 61.083 59.303 1.780 RESID 71 (E): CB 37.308 37.308 29.657 7.651 RESID 71 (E): H 8.915 8.915 7.799 1.116 RESID 72 (A): N 123.321 123.321 122.081 1.240 RESID 72 (A): HA 4.064 4.064 4.107 -0.043 RESID 72 (A): CA 55.700 55.700 55.399 0.301 RESID 72 (A): CB 17.841 17.841 18.532 -0.691 RESID 72 (A): H 8.994 8.994 8.387 0.607 RESID 73 (L): N 118.574 118.574 118.373 0.201 RESID 73 (L): HA 3.958 3.958 4.051 -0.093 RESID 73 (L): CA 58.236 58.236 57.328 0.909 RESID 73 (L): CB 42.348 42.348 41.955 0.393 RESID 73 (L): H 8.544 8.544 7.481 1.063 RESID 74 (T): N 115.785 115.785 116.267 -0.482 RESID 74 (T): HA 3.578 3.578 3.847 -0.269 RESID 74 (T): CA 68.727 68.727 67.346 1.381 RESID 74 (T): CB 67.691 67.691 68.502 -0.811 RESID 74 (T): H 8.137 8.137 7.802 0.335 RESID 75 (A): N 123.543 123.543 123.206 0.337 RESID 75 (A): HA 3.696 3.696 4.388 -0.692 RESID 75 (A): CA 55.562 55.562 54.868 0.694 RESID 75 (A): CB 19.373 19.373 18.496 0.877 RESID 75 (A): H 8.585 8.585 7.782 0.803 RESID 76 (A): N 118.729 118.729 120.932 -2.203 RESID 76 (A): HA 3.774 3.774 4.015 -0.241 RESID 76 (A): CA 55.441 55.441 54.369 1.072 RESID 76 (A): CB 18.148 18.148 18.571 -0.423 RESID 76 (A): H 8.199 8.199 7.217 0.982 RESID 77 (L): N 117.321 117.321 119.484 -2.163 RESID 77 (L): HA 3.875 3.875 3.804 0.071 RESID 77 (L): CA 58.202 58.202 57.941 0.262 RESID 77 (L): CB 40.622 40.622 41.710 -1.088 RESID 77 (L): H 8.265 8.265 8.797 -0.532 RESID 78 (Q): N 121.687 121.687 117.699 3.988 RESID 78 (Q): HA 3.813 3.813 4.014 -0.201 RESID 78 (Q): CA 58.633 58.633 58.379 0.254 RESID 78 (Q): CB 32.439 32.439 28.306 4.133 RESID 78 (Q): H 8.776 8.776 7.934 0.842 RESID 79 (L): N 120.042 120.042 120.770 -0.728 RESID 79 (L): HA 4.008 4.008 4.135 -0.127 RESID 79 (L): CA 57.736 57.736 57.459 0.277 RESID 79 (L): CB 42.543 42.543 42.199 0.344 RESID 79 (L): H 7.990 7.990 7.317 0.673 RESID 80 (L): N 122.157 122.157 120.262 1.895 RESID 80 (L): HA 3.824 3.824 4.015 -0.191 RESID 80 (L): CA 58.089 58.089 56.979 1.110 RESID 80 (L): CB 42.404 42.404 39.923 2.481 RESID 80 (L): H 8.454 8.454 8.554 -0.100 RESID 81 (S): N 114.179 114.179 114.490 -0.311 RESID 81 (S): HA 3.897 3.897 4.240 -0.343 RESID 81 (S): CA 61.756 61.756 60.616 1.140 RESID 81 (S): CB 63.486 63.486 62.936 0.550 RESID 81 (S): H 8.006 8.006 7.906 0.100 RESID 82 (S): N 113.392 113.392 114.648 -1.256 RESID 82 (S): HA 4.718 4.718 4.711 0.007 RESID 82 (S): CA 57.718 57.718 57.530 0.188 RESID 82 (S): CB 64.377 64.377 64.442 -0.064 RESID 82 (S): H 7.160 7.160 7.936 -0.776 RESID 83 (S): N 117.607 117.607 118.521 -0.914 RESID 83 (S): HA 4.885 4.885 4.628 0.257 RESID 83 (S): CA 59.263 59.263 57.844 1.419 RESID 83 (S): CB 65.352 65.352 64.891 0.461 RESID 83 (S): H 7.369 7.369 7.728 -0.359 RESID 84 (T): N 117.656 117.656 114.430 3.226 RESID 84 (T): HA 4.545 4.545 4.434 0.111 RESID 84 (T): CA 62.006 62.006 62.237 -0.231 RESID 84 (T): CB 69.724 69.724 69.276 0.448 RESID 84 (T): H 8.488 8.488 8.278 0.210 RESID 85 (L): N 130.429 130.429 119.499 10.930 RESID 85 (L): HA 4.288 4.288 4.112 0.176 RESID 85 (L): CA 56.295 56.295 55.274 1.021 RESID 85 (L): CB 42.390 42.390 40.414 1.976 RESID 85 (L): H 8.878 8.878 7.690 1.188 RESID 86 (G): N 112.150 112.150 106.982 5.168 RESID 86 (G): CA 43.802 43.802 45.619 -1.817 RESID 86 (G): H 7.901 7.901 8.864 -0.963 RESID 87 (A): N 122.559 122.559 122.414 0.145 RESID 87 (A): HA 4.284 4.284 4.484 -0.200 RESID 87 (A): CA 51.955 51.955 52.108 -0.153 RESID 87 (A): CB 19.345 19.345 19.721 -0.376 RESID 87 (A): H 8.113 8.113 7.593 0.520 RESID 88 (V): N 122.375 122.375 117.874 4.501 RESID 88 (V): HA 3.807 3.807 4.279 -0.472 RESID 88 (V): CA 62.964 62.964 62.683 0.281 RESID 88 (V): CB 32.629 32.629 32.792 -0.163 RESID 88 (V): H 8.447 8.447 8.312 0.135 RESID 89 (D): N 127.408 127.408 119.421 7.987 RESID 89 (D): HA 4.858 4.858 4.481 0.377 RESID 89 (D): CA 52.602 52.602 54.748 -2.146 RESID 89 (D): CB 40.817 40.817 39.772 1.045 RESID 89 (D): H 8.570 8.570 8.444 0.126 RESID 90 (T): N 116.481 116.481 109.832 6.649 RESID 90 (T): HA 3.953 3.953 4.106 -0.153 RESID 90 (T): CA 63.879 63.879 64.152 -0.273 RESID 90 (T): CB 68.833 68.833 69.070 -0.238 RESID 90 (T): H 8.539 8.539 8.309 0.230 RESID 91 (T): N 114.681 114.681 115.541 -0.860 RESID 91 (T): HA 4.182 4.182 4.278 -0.096 RESID 91 (T): CA 64.750 64.750 64.188 0.562 RESID 91 (T): CB 69.055 69.055 68.720 0.335 RESID 91 (T): H 8.335 8.335 7.934 0.401 RESID 92 (S): N 114.236 114.236 116.999 -2.763 RESID 92 (S): HA 4.668 4.668 4.613 0.055 RESID 92 (S): CA 58.460 58.460 58.563 -0.103 RESID 92 (S): CB 64.433 64.433 63.473 0.960 RESID 92 (S): H 7.642 7.642 7.625 0.017 RESID 93 (I): N 122.128 122.128 123.310 -1.182 RESID 93 (I): HA 3.813 3.813 3.760 0.053 RESID 93 (I): CA 65.130 65.130 65.233 -0.103 RESID 93 (I): CB 38.199 38.199 37.209 0.990 RESID 93 (I): H 7.276 7.276 7.175 0.101 RESID 94 (G): N 108.426 108.426 107.171 1.255 RESID 94 (G): CA 46.999 46.999 47.230 -0.231 RESID 94 (G): H 8.756 8.756 8.662 0.094 RESID 95 (L): N 123.674 123.674 122.416 1.258 RESID 95 (L): HA 4.282 4.282 4.165 0.117 RESID 95 (L): CA 58.029 58.029 57.604 0.425 RESID 95 (L): CB 41.262 41.262 41.785 -0.523 RESID 95 (L): H 7.568 7.568 7.498 0.070 RESID 96 (T): N 119.717 119.717 117.412 2.305 RESID 96 (T): HA 3.837 3.837 3.929 -0.092 RESID 96 (T): CA 66.683 66.683 67.320 -0.638 RESID 96 (T): CB 67.969 67.969 68.447 -0.478 RESID 96 (T): H 8.430 8.430 8.680 -0.250 RESID 97 (S): N 117.285 117.285 116.039 1.246 RESID 97 (S): HA 4.094 4.094 4.196 -0.102 RESID 97 (S): CA 62.507 62.507 62.637 -0.130 RESID 97 (S): CB 62.845 62.845 63.126 -0.280 RESID 97 (S): H 9.000 9.000 8.727 0.273 RESID 98 (N): N 121.846 121.846 119.529 2.317 RESID 98 (N): HA 4.388 4.388 4.675 -0.287 RESID 98 (N): CA 56.882 56.882 55.173 1.709 RESID 98 (N): CB 38.834 38.834 38.628 0.206 RESID 98 (N): H 7.939 7.939 7.664 0.275 RESID 99 (S): N 117.585 117.585 117.226 0.359 RESID 99 (S): HA 4.204 4.204 4.308 -0.104 RESID 99 (S): CA 62.886 62.886 62.111 0.775 RESID 99 (S): CB 62.984 62.984 63.308 -0.324 RESID 99 (S): H 8.370 8.370 8.304 0.066 RESID 100 (V): N 121.524 121.524 119.225 2.299 RESID 100 (V): HA 3.551 3.551 3.897 -0.346 RESID 100 (V): CA 67.951 67.951 66.370 1.581 RESID 100 (V): CB 31.654 31.654 31.444 0.210 RESID 100 (V): H 8.565 8.565 8.262 0.303 RESID 101 (S): N 113.005 113.005 116.792 -3.787 RESID 101 (S): HA 3.875 3.875 4.100 -0.225 RESID 101 (S): CA 62.326 62.326 61.859 0.467 RESID 101 (S): CB 63.263 63.263 62.821 0.442 RESID 101 (S): H 8.272 8.272 7.871 0.401 RESID 102 (K): N 119.357 119.357 121.935 -2.578 RESID 102 (K): HA 4.020 4.020 4.083 -0.063 RESID 102 (K): CA 59.599 59.599 58.795 0.804 RESID 102 (K): CB 33.143 33.143 32.477 0.666 RESID 102 (K): H 7.953 7.953 7.948 0.005 RESID 103 (A): N 120.882 120.882 122.722 -1.840 RESID 103 (A): HA 4.243 4.243 4.003 0.240 RESID 103 (A): CA 54.587 54.587 54.877 -0.290 RESID 103 (A): CB 20.626 20.626 18.315 2.311 RESID 103 (A): H 8.049 8.049 8.289 -0.240 RESID 104 (V): N 116.191 116.191 118.477 -2.286 RESID 104 (V): HA 3.249 3.249 3.401 -0.152 RESID 104 (V): CA 67.114 67.114 66.657 0.457 RESID 104 (V): CB 31.014 31.014 31.748 -0.734 RESID 104 (V): H 8.572 8.572 8.202 0.370 RESID 105 (A): N 121.884 121.884 120.650 1.234 RESID 105 (A): HA 3.891 3.891 4.299 -0.408 RESID 105 (A): CA 55.303 55.303 54.195 1.108 RESID 105 (A): CB 18.482 18.482 18.415 0.067 RESID 105 (A): H 8.347 8.347 7.778 0.569 RESID 106 (Q): N 113.657 113.657 118.745 -5.088 RESID 106 (Q): HA 4.031 4.031 4.140 -0.109 RESID 106 (Q): CA 58.348 58.348 58.124 0.224 RESID 106 (Q): CB 35.247 35.247 29.071 6.176 RESID 106 (Q): H 7.838 7.838 7.881 -0.043 RESID 107 (A): N 117.818 117.818 120.229 -2.411 RESID 107 (A): HA 4.254 4.254 4.324 -0.070 RESID 107 (A): CA 54.155 54.155 54.064 0.091 RESID 107 (A): CB 22.158 22.158 19.149 3.009 RESID 107 (A): H 8.145 8.145 7.947 0.198 RESID 108 (L): N 113.428 113.428 117.634 -4.206 RESID 108 (L): HA 4.422 4.422 4.282 0.140 RESID 108 (L): CA 54.405 54.405 55.166 -0.762 RESID 108 (L): CB 42.655 42.655 43.016 -0.361 RESID 108 (L): H 8.341 8.341 7.752 0.589 N HA C CA CB H RESID 3 (F): 2.134 -0.268 ----- 2.510 0.379 -0.220 RESID 4 (G): -1.393 ----- ----- 0.870 ----- 0.648 RESID 5 (L): 1.203 -0.108 ----- 0.499 0.248 0.140 RESID 6 (V): 3.968 -0.077 ----- 0.298 0.598 0.064 RESID 7 (L): 3.645 0.096 ----- 0.242 0.271 0.658 RESID 8 (N): -1.626 0.143 ----- -0.906 0.046 -0.026 RESID 9 (S): -0.790 0.152 ----- -0.987 0.564 -0.613 RESID 10 (P): ----- -0.010 ----- 0.143 -0.037 ----- RESID 11 (N): 0.690 0.219 ----- 0.935 2.519 0.262 RESID 12 (G): 13.475 ----- ----- -1.603 ----- -0.323 RESID 13 (L): 4.554 -0.779 ----- 2.696 1.332 0.919 RESID 14 (R): -5.580 0.101 ----- -0.672 -0.385 0.110 RESID 15 (S): 4.455 0.022 ----- 0.069 1.130 0.503 RESID 16 (P): ----- 0.057 ----- 0.381 -0.189 ----- RESID 17 (Q): -0.212 0.042 ----- 0.538 0.633 -0.109 RESID 18 (A): 0.346 -0.242 ----- 0.699 0.914 0.205 RESID 19 (K): -2.203 -0.252 ----- 1.397 -0.591 -0.108 RESID 20 (A): -1.960 0.067 ----- 0.121 0.093 -0.228 RESID 21 (R): -0.598 0.021 ----- 1.396 1.730 0.084 RESID 22 (I): 2.670 -0.242 ----- 0.803 0.502 1.025 RESID 23 (N): 1.181 -0.051 ----- 0.235 0.627 0.414 RESID 24 (N): -0.356 -0.029 ----- 0.371 -0.129 0.322 RESID 25 (L): 1.744 0.019 ----- -0.308 1.096 0.282 RESID 26 (A): 2.510 -0.352 ----- 0.925 -1.324 0.716 RESID 27 (S): 0.862 -0.311 ----- 1.996 -1.051 0.656 RESID 28 (A): -0.906 0.142 ----- 0.018 -0.722 -0.070 RESID 29 (L): 0.147 -0.003 ----- -0.192 1.140 0.217 RESID 30 (S): 1.019 -0.021 ----- 1.262 0.071 0.034 RESID 31 (T): -5.808 0.208 ----- -1.476 0.219 -0.288 RESID 32 (A): -0.191 0.137 ----- -0.404 0.707 0.149 RESID 33 (V): -1.317 0.387 ----- -1.157 0.727 -0.459 RESID 34 (G): -0.847 ----- ----- -0.611 ----- -0.652 RESID 35 (R): 0.304 0.071 ----- 0.960 0.058 0.240 RESID 36 (N): -2.213 0.094 ----- 0.788 0.338 0.635 RESID 37 (G): -1.272 ----- ----- -1.127 ----- -0.220 RESID 38 (V): 1.544 0.141 ----- -0.397 -0.159 0.831 RESID 39 (D): -0.425 -0.241 ----- 1.014 0.953 0.513 RESID 40 (V): 2.390 -0.315 ----- 2.258 0.833 -0.038 RESID 41 (N): 3.702 0.097 ----- 0.270 -0.548 0.703 RESID 42 (A): 1.702 -0.063 ----- 0.274 0.248 0.937 RESID 43 (F): -0.540 0.270 ----- -0.897 0.634 -0.196 RESID 44 (T): 2.417 0.579 ----- 2.760 -0.115 0.152 RESID 45 (S): -0.892 -0.071 ----- 0.158 -0.295 0.280 RESID 46 (G): -0.540 ----- ----- 0.327 ----- 0.154 RESID 47 (L): 0.708 -0.099 ----- 0.813 0.892 0.824 RESID 48 (R): -0.489 -0.131 ----- 0.445 0.524 0.324 RESID 49 (A): 1.442 -0.104 ----- 0.190 -0.084 0.492 RESID 50 (T): -0.817 -0.372 ----- 1.159 -0.021 -0.225 RESID 51 (L): -1.810 -0.303 ----- 0.374 1.151 -0.727 RESID 52 (S): 1.357 0.063 ----- 0.412 0.021 0.534 RESID 53 (N): 0.422 0.084 ----- 0.175 0.791 0.003 RESID 54 (L): -0.228 -0.151 ----- -0.028 0.973 -0.701 RESID 55 (G): 3.471 ----- ----- 1.515 ----- 0.016 RESID 56 (D): 2.564 -0.067 ----- 1.645 -0.822 0.645 RESID 57 (S): -0.784 -0.159 ----- 0.159 0.701 -0.030 RESID 58 (G): 2.544 ----- ----- 0.766 ----- 0.374 RESID 59 (M): 3.157 -0.393 ----- 1.753 0.215 0.326 RESID 60 (S): 8.350 -0.189 ----- 2.759 -2.477 0.814 RESID 61 (P): ----- -0.313 ----- 2.390 0.032 ----- RESID 62 (N): -3.269 -0.318 ----- 1.154 -1.980 -0.028 RESID 63 (E): -0.474 -0.368 ----- 1.067 8.706 -0.137 RESID 64 (A): -1.521 0.020 ----- -0.630 -0.214 0.842 RESID 65 (K): -2.053 -0.362 ----- 1.600 0.700 -0.783 RESID 66 (V): -2.531 -0.397 ----- 2.763 -0.383 -0.222 RESID 67 (E): 0.832 -0.070 ----- -1.576 3.188 -0.156 RESID 68 (V): 3.622 -0.411 ----- 1.155 -0.385 0.434 RESID 69 (L): -2.132 -0.043 ----- 0.924 0.827 -0.251 RESID 70 (L): -0.371 0.040 ----- 0.371 0.219 0.659 RESID 71 (E): 3.362 -0.250 ----- 1.780 7.651 1.116 RESID 72 (A): 1.240 -0.043 ----- 0.301 -0.691 0.607 RESID 73 (L): 0.201 -0.093 ----- 0.909 0.393 1.063 RESID 74 (T): -0.482 -0.269 ----- 1.381 -0.811 0.335 RESID 75 (A): 0.337 -0.692 ----- 0.694 0.877 0.803 RESID 76 (A): -2.203 -0.241 ----- 1.072 -0.423 0.982 RESID 77 (L): -2.163 0.071 ----- 0.262 -1.088 -0.532 RESID 78 (Q): 3.988 -0.201 ----- 0.254 4.133 0.842 RESID 79 (L): -0.728 -0.127 ----- 0.277 0.344 0.673 RESID 80 (L): 1.895 -0.191 ----- 1.110 2.481 -0.100 RESID 81 (S): -0.311 -0.343 ----- 1.140 0.550 0.100 RESID 82 (S): -1.256 0.007 ----- 0.188 -0.064 -0.776 RESID 83 (S): -0.914 0.257 ----- 1.419 0.461 -0.359 RESID 84 (T): 3.226 0.111 ----- -0.231 0.448 0.210 RESID 85 (L): 10.930 0.176 ----- 1.021 1.976 1.188 RESID 86 (G): 5.168 ----- ----- -1.817 ----- -0.963 RESID 87 (A): 0.145 -0.200 ----- -0.153 -0.376 0.520 RESID 88 (V): 4.501 -0.472 ----- 0.281 -0.163 0.135 RESID 89 (D): 7.987 0.377 ----- -2.146 1.045 0.126 RESID 90 (T): 6.649 -0.153 ----- -0.273 -0.238 0.230 RESID 91 (T): -0.860 -0.096 ----- 0.562 0.335 0.401 RESID 92 (S): -2.763 0.055 ----- -0.103 0.960 0.017 RESID 93 (I): -1.182 0.053 ----- -0.103 0.990 0.101 RESID 94 (G): 1.255 ----- ----- -0.231 ----- 0.094 RESID 95 (L): 1.258 0.117 ----- 0.425 -0.523 0.070 RESID 96 (T): 2.305 -0.092 ----- -0.638 -0.478 -0.250 RESID 97 (S): 1.246 -0.102 ----- -0.130 -0.280 0.273 RESID 98 (N): 2.317 -0.287 ----- 1.709 0.206 0.275 RESID 99 (S): 0.359 -0.104 ----- 0.775 -0.324 0.066 RESID 100 (V): 2.299 -0.346 ----- 1.581 0.210 0.303 RESID 101 (S): -3.787 -0.225 ----- 0.467 0.442 0.401 RESID 102 (K): -2.578 -0.063 ----- 0.804 0.666 0.005 RESID 103 (A): -1.840 0.240 ----- -0.290 2.311 -0.240 RESID 104 (V): -2.286 -0.152 ----- 0.457 -0.734 0.370 RESID 105 (A): 1.234 -0.408 ----- 1.108 0.067 0.569 RESID 106 (Q): -5.088 -0.109 ----- 0.224 6.176 -0.043 RESID 107 (A): -2.411 -0.070 ----- 0.091 3.009 0.198 RESID 108 (L): -4.206 0.140 ----- -0.762 -0.361 0.589 DATA CS_STAT_INFO N RMS: 3.096 ppm Count: 104 Average Difference: -0.627 +/- 3.047 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 115 Average Difference: 0.070 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 107 Average Difference: -0.477 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.678 ppm Count: 98 Average Difference: -0.557 +/- 1.591 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 104 Average Difference: -0.203 +/- 0.457 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 115.746 1.366 RESID 2 (S): HA 4.500 4.500 4.253 0.247 RESID 2 (S): CA 58.547 58.547 57.928 0.619 RESID 2 (S): CB 63.820 63.820 64.434 -0.614 RESID 2 (S): H 8.748 8.748 8.007 0.741 RESID 3 (F): N 123.783 123.783 122.868 0.915 RESID 3 (F): HA 4.221 4.221 4.491 -0.270 RESID 3 (F): CA 61.091 61.091 59.197 1.894 RESID 3 (F): CB 38.867 38.867 38.918 -0.051 RESID 3 (F): H 8.398 8.398 8.864 -0.466 RESID 4 (G): N 106.435 106.435 107.694 -1.259 RESID 4 (G): CA 47.219 47.219 46.762 0.457 RESID 4 (G): H 8.699 8.699 8.241 0.458 RESID 5 (L): N 121.041 121.041 119.170 1.871 RESID 5 (L): HA 4.131 4.131 4.240 -0.109 RESID 5 (L): CA 57.606 57.606 56.951 0.655 RESID 5 (L): CB 41.791 41.791 41.540 0.251 RESID 5 (L): H 7.590 7.590 7.458 0.132 RESID 6 (V): N 118.980 118.980 114.282 4.698 RESID 6 (V): HA 3.701 3.701 3.727 -0.026 RESID 6 (V): CA 65.768 65.768 65.510 0.258 RESID 6 (V): CB 32.323 32.323 32.112 0.211 RESID 6 (V): H 7.630 7.630 7.459 0.171 RESID 7 (L): N 120.127 120.127 117.352 2.775 RESID 7 (L): HA 4.260 4.260 4.253 0.007 RESID 7 (L): CA 57.071 57.071 56.566 0.505 RESID 7 (L): CB 41.791 41.791 41.721 0.070 RESID 7 (L): H 8.171 8.171 7.549 0.622 RESID 8 (N): N 114.592 114.592 115.374 -0.782 RESID 8 (N): HA 4.824 4.824 4.764 0.060 RESID 8 (N): CA 52.723 52.723 52.881 -0.158 RESID 8 (N): CB 39.341 39.341 39.767 -0.426 RESID 8 (N): H 7.602 7.602 7.568 0.034 RESID 9 (S): N 116.029 116.029 116.878 -0.849 RESID 9 (S): HA 4.690 4.690 4.506 0.184 RESID 9 (S): CA 56.675 56.675 57.769 -1.094 RESID 9 (S): CB 64.210 64.210 63.663 0.547 RESID 9 (S): H 7.186 7.186 7.694 -0.508 RESID 10 (P): HA 4.439 4.439 4.476 -0.037 RESID 10 (P): CA 64.707 64.707 64.458 0.249 RESID 10 (P): CB 32.044 32.044 31.989 0.055 RESID 11 (N): N 114.702 114.702 112.318 2.384 RESID 11 (N): HA 5.059 5.059 4.817 0.242 RESID 11 (N): CA 52.766 52.766 52.136 0.630 RESID 11 (N): CB 40.287 40.287 38.181 2.106 RESID 11 (N): H 8.150 8.150 7.741 0.409 RESID 12 (G): N 122.938 122.938 109.104 13.834 RESID 12 (G): CA 44.121 44.121 46.048 -1.927 RESID 12 (G): H 7.324 7.324 7.720 -0.396 RESID 13 (L): N 124.662 124.662 119.486 5.176 RESID 13 (L): HA 3.729 3.729 4.592 -0.863 RESID 13 (L): CA 58.020 58.020 55.170 2.850 RESID 13 (L): CB 43.685 43.685 42.496 1.189 RESID 13 (L): H 9.253 9.253 8.117 1.136 RESID 14 (R): N 113.071 113.071 119.294 -6.223 RESID 14 (R): HA 4.288 4.288 4.251 0.037 RESID 14 (R): CA 56.390 56.390 56.908 -0.518 RESID 14 (R): CB 30.039 30.039 30.397 -0.358 RESID 14 (R): H 8.168 8.168 7.671 0.497 RESID 15 (S): N 118.055 118.055 114.672 3.383 RESID 15 (S): HA 4.690 4.690 4.827 -0.137 RESID 15 (S): CA 57.520 57.520 57.391 0.129 RESID 15 (S): CB 65.463 65.463 64.764 0.699 RESID 15 (S): H 8.264 8.264 7.657 0.607 RESID 16 (P): HA 4.377 4.377 4.296 0.081 RESID 16 (P): CA 65.354 65.354 65.010 0.344 RESID 16 (P): CB 31.766 31.766 31.941 -0.175 RESID 17 (Q): N 117.374 117.374 117.692 -0.318 RESID 17 (Q): HA 4.115 4.115 4.035 0.080 RESID 17 (Q): CA 59.271 59.271 58.801 0.470 RESID 17 (Q): CB 27.894 27.894 27.297 0.597 RESID 17 (Q): H 8.661 8.661 8.796 -0.135 RESID 18 (A): N 122.904 122.904 122.300 0.604 RESID 18 (A): HA 3.869 3.869 4.046 -0.177 RESID 18 (A): CA 55.389 55.389 54.954 0.435 RESID 18 (A): CB 19.317 19.317 18.335 0.982 RESID 18 (A): H 7.785 7.785 7.795 -0.010 RESID 19 (K): N 116.947 116.947 119.432 -2.485 RESID 19 (K): HA 3.752 3.752 4.065 -0.313 RESID 19 (K): CA 60.730 60.730 59.066 1.664 RESID 19 (K): CB 31.599 31.599 32.128 -0.529 RESID 19 (K): H 7.410 7.410 7.429 -0.019 RESID 20 (A): N 119.887 119.887 122.170 -2.283 RESID 20 (A): HA 4.171 4.171 4.018 0.153 RESID 20 (A): CA 55.009 55.009 55.098 -0.089 RESID 20 (A): CB 18.287 18.287 18.479 -0.192 RESID 20 (A): H 7.362 7.362 7.662 -0.300 RESID 21 (R): N 118.182 118.182 118.640 -0.458 RESID 21 (R): HA 4.048 4.048 4.014 0.034 RESID 21 (R): CA 60.592 60.592 59.290 1.302 RESID 21 (R): CB 32.016 32.016 30.248 1.768 RESID 21 (R): H 7.502 7.502 7.593 -0.091 RESID 22 (I): N 122.484 122.484 119.965 2.519 RESID 22 (I): HA 3.545 3.545 3.705 -0.160 RESID 22 (I): CA 66.010 66.010 65.315 0.695 RESID 22 (I): CB 38.004 38.004 37.536 0.468 RESID 22 (I): H 9.258 9.258 8.001 1.257 RESID 23 (N): N 119.721 119.721 118.770 0.951 RESID 23 (N): HA 4.277 4.277 4.334 -0.057 RESID 23 (N): CA 57.158 57.158 56.772 0.386 RESID 23 (N): CB 38.951 38.951 38.243 0.708 RESID 23 (N): H 8.395 8.395 7.946 0.449 RESID 24 (N): N 117.554 117.554 118.576 -1.022 RESID 24 (N): HA 4.495 4.495 4.491 0.004 RESID 24 (N): CA 56.459 56.459 55.810 0.649 RESID 24 (N): CB 37.954 37.954 38.091 -0.137 RESID 24 (N): H 8.002 8.002 7.716 0.286 RESID 25 (L): N 123.367 123.367 121.922 1.445 RESID 25 (L): HA 4.154 4.154 4.150 0.004 RESID 25 (L): CA 57.917 57.917 58.175 -0.258 RESID 25 (L): CB 42.933 42.933 41.788 1.145 RESID 25 (L): H 8.235 8.235 7.666 0.569 RESID 26 (A): N 123.137 123.137 120.111 3.026 RESID 26 (A): HA 3.869 3.869 4.210 -0.341 RESID 26 (A): CA 55.708 55.708 54.803 0.905 RESID 26 (A): CB 16.950 16.950 18.141 -1.191 RESID 26 (A): H 9.068 9.068 8.395 0.673 RESID 27 (S): N 113.809 113.809 113.038 0.771 RESID 27 (S): HA 4.182 4.182 4.447 -0.265 RESID 27 (S): CA 62.075 62.075 60.057 2.018 RESID 27 (S): CB 62.929 62.929 64.102 -1.173 RESID 27 (S): H 8.004 8.004 7.439 0.565 RESID 28 (A): N 124.782 124.782 125.686 -0.904 RESID 28 (A): HA 4.204 4.204 4.062 0.141 RESID 28 (A): CA 55.260 55.260 55.168 0.092 RESID 28 (A): CB 17.702 17.702 18.434 -0.732 RESID 28 (A): H 7.970 7.970 7.837 0.133 RESID 29 (L): N 117.907 117.907 117.755 0.152 RESID 29 (L): HA 3.824 3.824 3.856 -0.032 RESID 29 (L): CA 57.995 57.995 58.138 -0.143 RESID 29 (L): CB 42.526 42.526 41.400 1.127 RESID 29 (L): H 8.960 8.960 8.750 0.210 RESID 30 (S): N 112.859 112.859 112.248 0.611 RESID 30 (S): HA 4.076 4.076 4.066 0.010 RESID 30 (S): CA 61.998 61.998 60.807 1.191 RESID 30 (S): CB 63.012 63.012 62.935 0.077 RESID 30 (S): H 7.951 7.951 7.961 -0.010 RESID 31 (T): N 109.820 109.820 115.989 -6.169 RESID 31 (T): HA 4.472 4.472 4.228 0.244 RESID 31 (T): CA 62.731 62.731 64.592 -1.861 RESID 31 (T): CB 69.362 69.362 69.143 0.219 RESID 31 (T): H 7.164 7.164 7.473 -0.309 RESID 32 (A): N 122.926 122.926 122.695 0.231 RESID 32 (A): HA 4.427 4.427 4.348 0.079 RESID 32 (A): CA 53.085 53.085 53.401 -0.316 RESID 32 (A): CB 20.626 20.626 19.809 0.817 RESID 32 (A): H 7.997 7.997 7.627 0.370 RESID 33 (V): N 116.339 116.339 117.421 -1.082 RESID 33 (V): HA 4.461 4.461 4.077 0.384 RESID 33 (V): CA 61.601 61.601 62.609 -1.008 RESID 33 (V): CB 32.629 32.629 31.895 0.734 RESID 33 (V): H 7.550 7.550 8.035 -0.485 RESID 34 (G): N 113.114 113.114 114.144 -1.030 RESID 34 (G): CA 45.269 45.269 45.894 -0.625 RESID 34 (G): H 7.886 7.886 8.549 -0.663 RESID 35 (R): N 120.709 120.709 120.267 0.442 RESID 35 (R): HA 4.383 4.383 4.317 0.066 RESID 35 (R): CA 57.900 57.900 57.065 0.835 RESID 35 (R): CB 29.872 29.872 29.696 0.176 RESID 35 (R): H 8.773 8.773 8.444 0.329 RESID 36 (N): N 114.578 114.578 116.837 -2.259 RESID 36 (N): HA 4.824 4.824 4.738 0.086 RESID 36 (N): CA 53.094 53.094 52.291 0.803 RESID 36 (N): CB 38.617 38.617 38.227 0.390 RESID 36 (N): H 8.628 8.628 7.986 0.642 RESID 37 (G): N 108.462 108.462 110.120 -1.658 RESID 37 (G): CA 44.717 44.717 45.869 -1.152 RESID 37 (G): H 7.880 7.880 8.004 -0.124 RESID 38 (V): N 121.761 121.761 120.654 1.107 RESID 38 (V): HA 4.377 4.377 4.267 0.110 RESID 38 (V): CA 61.066 61.066 61.487 -0.421 RESID 38 (V): CB 33.771 33.771 34.155 -0.384 RESID 38 (V): H 8.565 8.565 7.763 0.802 RESID 39 (D): N 127.585 127.585 128.043 -0.458 RESID 39 (D): HA 4.651 4.651 4.900 -0.249 RESID 39 (D): CA 53.845 53.845 52.839 1.006 RESID 39 (D): CB 41.429 41.429 40.865 0.564 RESID 39 (D): H 9.007 9.007 8.550 0.457 RESID 40 (V): N 129.021 129.021 126.096 2.925 RESID 40 (V): HA 3.495 3.495 3.833 -0.338 RESID 40 (V): CA 67.399 67.399 65.769 1.630 RESID 40 (V): CB 32.351 32.351 31.693 0.658 RESID 40 (V): H 8.632 8.632 8.479 0.153 RESID 41 (N): N 122.301 122.301 118.257 4.044 RESID 41 (N): HA 4.450 4.450 4.354 0.096 RESID 41 (N): CA 57.011 57.011 56.736 0.276 RESID 41 (N): CB 37.837 37.837 38.158 -0.321 RESID 41 (N): H 8.673 8.673 8.586 0.087 RESID 42 (A): N 124.313 124.313 122.611 1.702 RESID 42 (A): HA 4.198 4.198 4.259 -0.061 RESID 42 (A): CA 54.871 54.871 54.608 0.262 RESID 42 (A): CB 18.677 18.677 18.432 0.245 RESID 42 (A): H 8.420 8.420 7.477 0.943 RESID 43 (F): N 119.198 119.198 119.726 -0.528 RESID 43 (F): HA 4.483 4.483 4.203 0.280 RESID 43 (F): CA 58.167 58.167 59.118 -0.951 RESID 43 (F): CB 39.174 39.174 38.526 0.647 RESID 43 (F): H 8.611 8.611 8.827 -0.216 RESID 44 (T): N 116.700 116.700 114.193 2.507 RESID 44 (T): HA 4.349 4.349 3.744 0.605 RESID 44 (T): CA 68.443 68.443 65.705 2.738 RESID 44 (T): CB 68.248 68.248 68.349 -0.101 RESID 44 (T): H 8.881 8.881 8.742 0.139 RESID 45 (S): N 116.018 116.018 116.913 -0.895 RESID 45 (S): HA 4.117 4.117 4.185 -0.068 RESID 45 (S): CA 62.507 62.507 62.321 0.186 RESID 45 (S): CB 62.706 62.706 62.995 -0.289 RESID 45 (S): H 8.020 8.020 7.730 0.290 RESID 46 (G): N 108.460 108.460 108.912 -0.452 RESID 46 (G): CA 47.106 47.106 46.759 0.347 RESID 46 (G): H 7.871 7.871 7.727 0.144 RESID 47 (L): N 123.148 123.148 122.245 0.903 RESID 47 (L): HA 3.830 3.830 3.977 -0.147 RESID 47 (L): CA 58.340 58.340 57.393 0.947 RESID 47 (L): CB 42.432 42.432 41.409 1.023 RESID 47 (L): H 8.221 8.221 7.355 0.866 RESID 48 (R): N 118.694 118.694 119.053 -0.359 RESID 48 (R): HA 3.847 3.847 3.950 -0.103 RESID 48 (R): CA 60.238 60.238 59.842 0.396 RESID 48 (R): CB 30.345 30.345 29.793 0.552 RESID 48 (R): H 8.646 8.646 8.357 0.289 RESID 49 (A): N 122.114 122.114 120.304 1.810 RESID 49 (A): HA 4.159 4.159 4.286 -0.127 RESID 49 (A): CA 55.208 55.208 54.946 0.262 RESID 49 (A): CB 18.092 18.092 18.179 -0.087 RESID 49 (A): H 8.078 8.078 7.600 0.478 RESID 50 (T): N 115.708 115.708 116.226 -0.518 RESID 50 (T): HA 3.696 3.696 4.135 -0.439 RESID 50 (T): CA 67.692 67.692 65.904 1.788 RESID 50 (T): CB 68.599 68.599 68.649 -0.050 RESID 50 (T): H 7.577 7.577 7.539 0.038 RESID 51 (L): N 121.108 121.108 123.241 -2.133 RESID 51 (L): HA 3.791 3.791 4.175 -0.384 RESID 51 (L): CA 58.253 58.253 57.416 0.837 RESID 51 (L): CB 41.986 41.986 40.737 1.249 RESID 51 (L): H 8.014 8.014 8.743 -0.729 RESID 52 (S): N 115.122 115.122 114.504 0.618 RESID 52 (S): HA 4.154 4.154 4.100 0.054 RESID 52 (S): CA 61.765 61.765 61.474 0.291 RESID 52 (S): CB 62.901 62.901 62.817 0.084 RESID 52 (S): H 8.442 8.442 7.956 0.486 RESID 53 (N): N 119.438 119.438 119.794 -0.356 RESID 53 (N): HA 4.640 4.640 4.505 0.135 RESID 53 (N): CA 55.993 55.993 56.197 -0.204 RESID 53 (N): CB 39.508 39.508 38.811 0.697 RESID 53 (N): H 7.705 7.705 7.683 0.022 RESID 54 (L): N 120.042 120.042 120.639 -0.597 RESID 54 (L): HA 4.193 4.193 4.220 -0.027 RESID 54 (L): CA 57.115 57.115 57.514 -0.398 RESID 54 (L): CB 42.989 42.989 41.931 1.058 RESID 54 (L): H 7.811 7.811 8.402 -0.591 RESID 55 (G): N 109.450 109.450 105.588 3.862 RESID 55 (G): CA 47.676 47.676 46.373 1.303 RESID 55 (G): H 8.074 8.074 8.200 -0.126 RESID 56 (D): N 121.016 121.016 118.190 2.826 RESID 56 (D): HA 4.757 4.757 4.824 -0.067 RESID 56 (D): CA 54.811 54.811 53.375 1.436 RESID 56 (D): CB 40.538 40.538 41.157 -0.619 RESID 56 (D): H 8.144 8.144 7.443 0.701 RESID 57 (S): N 113.978 113.978 115.131 -1.153 RESID 57 (S): HA 4.305 4.305 4.422 -0.117 RESID 57 (S): CA 60.031 60.031 59.945 0.086 RESID 57 (S): CB 65.212 65.212 64.551 0.661 RESID 57 (S): H 7.742 7.742 7.856 -0.114 RESID 58 (G): N 110.315 110.315 107.769 2.546 RESID 58 (G): CA 45.690 45.690 44.947 0.743 RESID 58 (G): H 8.306 8.306 7.865 0.441 RESID 59 (M): N 120.024 120.024 117.008 3.016 RESID 59 (M): HA 4.416 4.416 4.818 -0.402 RESID 59 (M): CA 56.597 56.597 54.759 1.838 RESID 59 (M): CB 34.328 34.328 34.180 0.148 RESID 59 (M): H 7.686 7.686 7.312 0.374 RESID 60 (S): N 122.795 122.795 114.303 8.492 RESID 60 (S): HA 4.601 4.601 4.782 -0.181 RESID 60 (S): CA 57.598 57.598 55.130 2.468 RESID 60 (S): CB 62.511 62.511 65.092 -2.581 RESID 60 (S): H 9.088 9.088 8.277 0.811 RESID 61 (P): HA 4.215 4.215 4.545 -0.330 RESID 61 (P): CA 66.622 66.622 64.312 2.310 RESID 61 (P): CB 31.961 31.961 31.893 0.068 RESID 62 (N): N 113.170 113.170 116.834 -3.664 RESID 62 (N): HA 4.377 4.377 4.798 -0.421 RESID 62 (N): CA 56.416 56.416 55.042 1.374 RESID 62 (N): CB 38.004 38.004 40.111 -2.107 RESID 62 (N): H 8.389 8.389 8.405 -0.016 RESID 63 (E): N 120.222 120.222 120.703 -0.481 RESID 63 (E): HA 3.752 3.752 4.044 -0.292 RESID 63 (E): CA 59.668 59.668 59.076 0.592 RESID 63 (E): CB 37.837 37.837 29.521 8.316 RESID 63 (E): H 7.428 7.428 7.665 -0.237 RESID 64 (A): N 120.568 120.568 121.897 -1.329 RESID 64 (A): HA 4.076 4.076 4.060 0.016 RESID 64 (A): CA 54.820 54.820 55.520 -0.700 RESID 64 (A): CB 18.342 18.342 18.508 -0.166 RESID 64 (A): H 8.640 8.640 7.796 0.844 RESID 65 (K): N 115.104 115.104 116.316 -1.212 RESID 65 (K): HA 3.623 3.623 4.043 -0.420 RESID 65 (K): CA 60.876 60.876 58.712 2.164 RESID 65 (K): CB 32.852 32.852 31.951 0.901 RESID 65 (K): H 7.472 7.472 8.347 -0.875 RESID 66 (V): N 116.911 116.911 119.316 -2.405 RESID 66 (V): HA 3.551 3.551 4.042 -0.491 RESID 66 (V): CA 67.304 67.304 64.592 2.712 RESID 66 (V): CB 31.543 31.543 32.090 -0.547 RESID 66 (V): H 7.045 7.045 7.298 -0.253 RESID 67 (E): N 120.755 120.755 119.900 0.855 RESID 67 (E): HA 4.042 4.042 4.166 -0.124 RESID 67 (E): CA 58.409 58.409 59.149 -0.740 RESID 67 (E): CB 32.935 32.935 29.533 3.402 RESID 67 (E): H 8.439 8.439 8.525 -0.086 RESID 68 (V): N 119.280 119.280 116.438 2.842 RESID 68 (V): HA 3.355 3.355 3.631 -0.276 RESID 68 (V): CA 67.433 67.433 66.023 1.410 RESID 68 (V): CB 30.652 30.652 31.245 -0.594 RESID 68 (V): H 8.473 8.473 8.047 0.426 RESID 69 (L): N 117.578 117.578 119.287 -1.709 RESID 69 (L): HA 3.958 3.958 4.024 -0.066 RESID 69 (L): CA 58.357 58.357 57.428 0.929 RESID 69 (L): CB 42.098 42.098 41.402 0.696 RESID 69 (L): H 7.292 7.292 7.582 -0.290 RESID 70 (L): N 118.482 118.482 118.769 -0.287 RESID 70 (L): HA 3.981 3.981 3.968 0.013 RESID 70 (L): CA 58.374 58.374 58.318 0.056 RESID 70 (L): CB 42.181 42.181 41.767 0.414 RESID 70 (L): H 8.237 8.237 7.578 0.659 RESID 71 (E): N 123.582 123.582 120.147 3.435 RESID 71 (E): HA 3.724 3.724 3.981 -0.257 RESID 71 (E): CA 61.083 61.083 59.392 1.691 RESID 71 (E): CB 37.308 37.308 29.513 7.795 RESID 71 (E): H 8.915 8.915 7.736 1.179 RESID 72 (A): N 123.321 123.321 122.573 0.748 RESID 72 (A): HA 4.064 4.064 4.146 -0.083 RESID 72 (A): CA 55.700 55.700 55.470 0.230 RESID 72 (A): CB 17.841 17.841 18.205 -0.364 RESID 72 (A): H 8.994 8.994 8.151 0.843 RESID 73 (L): N 118.574 118.574 119.202 -0.628 RESID 73 (L): HA 3.958 3.958 4.068 -0.110 RESID 73 (L): CA 58.236 58.236 57.305 0.931 RESID 73 (L): CB 42.348 42.348 41.894 0.454 RESID 73 (L): H 8.544 8.544 7.835 0.709 RESID 74 (T): N 115.785 115.785 115.989 -0.204 RESID 74 (T): HA 3.578 3.578 3.857 -0.279 RESID 74 (T): CA 68.727 68.727 67.322 1.405 RESID 74 (T): CB 67.691 67.691 68.514 -0.823 RESID 74 (T): H 8.137 8.137 8.187 -0.050 RESID 75 (A): N 123.543 123.543 122.889 0.654 RESID 75 (A): HA 3.696 3.696 4.066 -0.370 RESID 75 (A): CA 55.562 55.562 55.102 0.459 RESID 75 (A): CB 19.373 19.373 18.309 1.064 RESID 75 (A): H 8.585 8.585 7.703 0.882 RESID 76 (A): N 118.729 118.729 120.961 -2.232 RESID 76 (A): HA 3.774 3.774 4.017 -0.243 RESID 76 (A): CA 55.441 55.441 54.429 1.012 RESID 76 (A): CB 18.148 18.148 18.578 -0.430 RESID 76 (A): H 8.199 8.199 7.215 0.984 RESID 77 (L): N 117.321 117.321 119.298 -1.977 RESID 77 (L): HA 3.875 3.875 3.821 0.054 RESID 77 (L): CA 58.202 58.202 57.795 0.407 RESID 77 (L): CB 40.622 40.622 41.725 -1.103 RESID 77 (L): H 8.265 8.265 8.763 -0.498 RESID 78 (Q): N 121.687 121.687 117.907 3.780 RESID 78 (Q): HA 3.813 3.813 4.021 -0.208 RESID 78 (Q): CA 58.633 58.633 58.273 0.360 RESID 78 (Q): CB 32.439 32.439 28.051 4.388 RESID 78 (Q): H 8.776 8.776 8.052 0.724 RESID 79 (L): N 120.042 120.042 120.135 -0.093 RESID 79 (L): HA 4.008 4.008 4.168 -0.160 RESID 79 (L): CA 57.736 57.736 57.345 0.391 RESID 79 (L): CB 42.543 42.543 42.160 0.383 RESID 79 (L): H 7.990 7.990 7.314 0.676 RESID 80 (L): N 122.157 122.157 120.423 1.734 RESID 80 (L): HA 3.824 3.824 4.011 -0.187 RESID 80 (L): CA 58.089 58.089 56.901 1.188 RESID 80 (L): CB 42.404 42.404 39.968 2.437 RESID 80 (L): H 8.454 8.454 8.548 -0.094 RESID 81 (S): N 114.179 114.179 114.836 -0.657 RESID 81 (S): HA 3.897 3.897 4.234 -0.337 RESID 81 (S): CA 61.756 61.756 60.719 1.037 RESID 81 (S): CB 63.486 63.486 62.975 0.511 RESID 81 (S): H 8.006 8.006 7.913 0.093 RESID 82 (S): N 113.392 113.392 114.452 -1.060 RESID 82 (S): HA 4.718 4.718 4.658 0.060 RESID 82 (S): CA 57.718 57.718 57.691 0.027 RESID 82 (S): CB 64.377 64.377 64.294 0.083 RESID 82 (S): H 7.160 7.160 8.157 -0.997 RESID 83 (S): N 117.607 117.607 119.536 -1.929 RESID 83 (S): HA 4.885 4.885 4.659 0.226 RESID 83 (S): CA 59.263 59.263 58.500 0.763 RESID 83 (S): CB 65.352 65.352 64.467 0.885 RESID 83 (S): H 7.369 7.369 7.871 -0.502 RESID 84 (T): N 117.656 117.656 115.665 1.991 RESID 84 (T): HA 4.545 4.545 4.459 0.086 RESID 84 (T): CA 62.006 62.006 62.429 -0.423 RESID 84 (T): CB 69.724 69.724 69.302 0.423 RESID 84 (T): H 8.488 8.488 8.083 0.405 RESID 85 (L): N 130.429 130.429 119.841 10.588 RESID 85 (L): HA 4.288 4.288 4.090 0.198 RESID 85 (L): CA 56.295 56.295 55.208 1.087 RESID 85 (L): CB 42.390 42.390 40.516 1.874 RESID 85 (L): H 8.878 8.878 7.683 1.195 RESID 86 (G): N 112.150 112.150 107.400 4.750 RESID 86 (G): CA 43.802 43.802 45.590 -1.788 RESID 86 (G): H 7.901 7.901 8.914 -1.013 RESID 87 (A): N 122.559 122.559 122.578 -0.019 RESID 87 (A): HA 4.284 4.284 4.495 -0.211 RESID 87 (A): CA 51.955 51.955 52.130 -0.175 RESID 87 (A): CB 19.345 19.345 19.702 -0.357 RESID 87 (A): H 8.113 8.113 7.612 0.501 RESID 88 (V): N 122.375 122.375 118.229 4.146 RESID 88 (V): HA 3.807 3.807 4.271 -0.464 RESID 88 (V): CA 62.964 62.964 62.781 0.184 RESID 88 (V): CB 32.629 32.629 32.833 -0.204 RESID 88 (V): H 8.447 8.447 8.332 0.115 RESID 89 (D): N 127.408 127.408 119.407 8.001 RESID 89 (D): HA 4.858 4.858 4.458 0.400 RESID 89 (D): CA 52.602 52.602 54.532 -1.929 RESID 89 (D): CB 40.817 40.817 40.104 0.713 RESID 89 (D): H 8.570 8.570 8.420 0.150 RESID 90 (T): N 116.481 116.481 109.998 6.483 RESID 90 (T): HA 3.953 3.953 4.092 -0.139 RESID 90 (T): CA 63.879 63.879 64.141 -0.262 RESID 90 (T): CB 68.833 68.833 69.091 -0.258 RESID 90 (T): H 8.539 8.539 8.290 0.249 RESID 91 (T): N 114.681 114.681 115.840 -1.159 RESID 91 (T): HA 4.182 4.182 4.279 -0.097 RESID 91 (T): CA 64.750 64.750 64.189 0.561 RESID 91 (T): CB 69.055 69.055 68.690 0.365 RESID 91 (T): H 8.335 8.335 7.946 0.389 RESID 92 (S): N 114.236 114.236 116.804 -2.568 RESID 92 (S): HA 4.668 4.668 4.640 0.028 RESID 92 (S): CA 58.460 58.460 58.390 0.070 RESID 92 (S): CB 64.433 64.433 63.574 0.859 RESID 92 (S): H 7.642 7.642 7.629 0.013 RESID 93 (I): N 122.128 122.128 123.235 -1.107 RESID 93 (I): HA 3.813 3.813 3.761 0.052 RESID 93 (I): CA 65.130 65.130 65.219 -0.089 RESID 93 (I): CB 38.199 38.199 37.255 0.944 RESID 93 (I): H 7.276 7.276 7.194 0.082 RESID 94 (G): N 108.426 108.426 107.243 1.183 RESID 94 (G): CA 46.999 46.999 47.213 -0.214 RESID 94 (G): H 8.756 8.756 8.675 0.081 RESID 95 (L): N 123.674 123.674 122.399 1.275 RESID 95 (L): HA 4.282 4.282 4.164 0.118 RESID 95 (L): CA 58.029 58.029 57.619 0.410 RESID 95 (L): CB 41.262 41.262 41.778 -0.516 RESID 95 (L): H 7.568 7.568 7.542 0.026 RESID 96 (T): N 119.717 119.717 116.584 3.133 RESID 96 (T): HA 3.837 3.837 3.909 -0.072 RESID 96 (T): CA 66.683 66.683 67.371 -0.688 RESID 96 (T): CB 67.969 67.969 68.499 -0.530 RESID 96 (T): H 8.430 8.430 8.465 -0.035 RESID 97 (S): N 117.285 117.285 116.323 0.962 RESID 97 (S): HA 4.094 4.094 4.122 -0.028 RESID 97 (S): CA 62.507 62.507 61.483 1.024 RESID 97 (S): CB 62.845 62.845 63.110 -0.265 RESID 97 (S): H 9.000 9.000 8.778 0.222 RESID 98 (N): N 121.846 121.846 119.592 2.254 RESID 98 (N): HA 4.388 4.388 4.597 -0.209 RESID 98 (N): CA 56.882 56.882 55.525 1.357 RESID 98 (N): CB 38.834 38.834 38.611 0.223 RESID 98 (N): H 7.939 7.939 7.710 0.229 RESID 99 (S): N 117.585 117.585 117.164 0.421 RESID 99 (S): HA 4.204 4.204 4.314 -0.110 RESID 99 (S): CA 62.886 62.886 62.069 0.817 RESID 99 (S): CB 62.984 62.984 63.347 -0.363 RESID 99 (S): H 8.370 8.370 8.243 0.127 RESID 100 (V): N 121.524 121.524 119.376 2.148 RESID 100 (V): HA 3.551 3.551 3.940 -0.389 RESID 100 (V): CA 67.951 67.951 66.523 1.428 RESID 100 (V): CB 31.654 31.654 31.301 0.353 RESID 100 (V): H 8.565 8.565 8.337 0.228 RESID 101 (S): N 113.005 113.005 116.080 -3.075 RESID 101 (S): HA 3.875 3.875 4.127 -0.252 RESID 101 (S): CA 62.326 62.326 61.550 0.777 RESID 101 (S): CB 63.263 63.263 62.796 0.467 RESID 101 (S): H 8.272 8.272 7.836 0.436 RESID 102 (K): N 119.357 119.357 121.417 -2.060 RESID 102 (K): HA 4.020 4.020 4.106 -0.086 RESID 102 (K): CA 59.599 59.599 59.015 0.584 RESID 102 (K): CB 33.143 33.143 32.504 0.639 RESID 102 (K): H 7.953 7.953 7.784 0.169 RESID 103 (A): N 120.882 120.882 122.744 -1.862 RESID 103 (A): HA 4.243 4.243 3.989 0.254 RESID 103 (A): CA 54.587 54.587 54.879 -0.292 RESID 103 (A): CB 20.626 20.626 18.270 2.356 RESID 103 (A): H 8.049 8.049 8.297 -0.248 RESID 104 (V): N 116.191 116.191 118.875 -2.684 RESID 104 (V): HA 3.249 3.249 3.413 -0.164 RESID 104 (V): CA 67.114 67.114 66.606 0.508 RESID 104 (V): CB 31.014 31.014 31.691 -0.677 RESID 104 (V): H 8.572 8.572 8.264 0.308 RESID 105 (A): N 121.884 121.884 120.431 1.453 RESID 105 (A): HA 3.891 3.891 4.215 -0.324 RESID 105 (A): CA 55.303 55.303 54.384 0.919 RESID 105 (A): CB 18.482 18.482 18.347 0.135 RESID 105 (A): H 8.347 8.347 7.729 0.618 RESID 106 (Q): N 113.657 113.657 118.534 -4.877 RESID 106 (Q): HA 4.031 4.031 4.112 -0.081 RESID 106 (Q): CA 58.348 58.348 58.329 0.019 RESID 106 (Q): CB 35.247 35.247 28.988 6.259 RESID 106 (Q): H 7.838 7.838 7.884 -0.046 RESID 107 (A): N 117.818 117.818 120.976 -3.158 RESID 107 (A): HA 4.254 4.254 4.308 -0.054 RESID 107 (A): CA 54.155 54.155 53.947 0.208 RESID 107 (A): CB 22.158 22.158 18.851 3.308 RESID 107 (A): H 8.145 8.145 7.766 0.379 RESID 108 (L): N 113.428 113.428 118.514 -5.086 RESID 108 (L): HA 4.422 4.422 4.181 0.241 RESID 108 (L): CA 54.405 54.405 55.938 -1.533 RESID 108 (L): CB 42.655 42.655 42.264 0.391 RESID 108 (L): H 8.341 8.341 8.007 0.334 N HA C CA CB H RESID 3 (F): 0.915 -0.270 ----- 1.894 -0.051 -0.466 RESID 4 (G): -1.259 ----- ----- 0.457 ----- 0.458 RESID 5 (L): 1.871 -0.109 ----- 0.655 0.251 0.132 RESID 6 (V): 4.698 -0.026 ----- 0.258 0.211 0.171 RESID 7 (L): 2.775 0.007 ----- 0.505 0.070 0.622 RESID 8 (N): -0.782 0.060 ----- -0.158 -0.426 0.034 RESID 9 (S): -0.849 0.184 ----- -1.094 0.547 -0.508 RESID 10 (P): ----- -0.037 ----- 0.249 0.055 ----- RESID 11 (N): 2.384 0.242 ----- 0.630 2.106 0.409 RESID 12 (G): 13.834 ----- ----- -1.927 ----- -0.396 RESID 13 (L): 5.176 -0.863 ----- 2.850 1.189 1.136 RESID 14 (R): -6.223 0.037 ----- -0.518 -0.358 0.497 RESID 15 (S): 3.383 -0.137 ----- 0.129 0.699 0.607 RESID 16 (P): ----- 0.081 ----- 0.344 -0.175 ----- RESID 17 (Q): -0.318 0.080 ----- 0.470 0.597 -0.135 RESID 18 (A): 0.604 -0.177 ----- 0.435 0.982 -0.010 RESID 19 (K): -2.485 -0.313 ----- 1.664 -0.529 -0.019 RESID 20 (A): -2.283 0.153 ----- -0.089 -0.192 -0.300 RESID 21 (R): -0.458 0.034 ----- 1.302 1.768 -0.091 RESID 22 (I): 2.519 -0.160 ----- 0.695 0.468 1.257 RESID 23 (N): 0.951 -0.057 ----- 0.386 0.708 0.449 RESID 24 (N): -1.022 0.004 ----- 0.649 -0.137 0.286 RESID 25 (L): 1.445 0.004 ----- -0.258 1.145 0.569 RESID 26 (A): 3.026 -0.341 ----- 0.905 -1.191 0.673 RESID 27 (S): 0.771 -0.265 ----- 2.018 -1.173 0.565 RESID 28 (A): -0.904 0.141 ----- 0.092 -0.732 0.133 RESID 29 (L): 0.152 -0.032 ----- -0.143 1.127 0.210 RESID 30 (S): 0.611 0.010 ----- 1.191 0.077 -0.010 RESID 31 (T): -6.169 0.244 ----- -1.861 0.219 -0.309 RESID 32 (A): 0.231 0.079 ----- -0.316 0.817 0.370 RESID 33 (V): -1.082 0.384 ----- -1.008 0.734 -0.485 RESID 34 (G): -1.030 ----- ----- -0.625 ----- -0.663 RESID 35 (R): 0.442 0.066 ----- 0.835 0.176 0.329 RESID 36 (N): -2.259 0.086 ----- 0.803 0.390 0.642 RESID 37 (G): -1.658 ----- ----- -1.152 ----- -0.124 RESID 38 (V): 1.107 0.110 ----- -0.421 -0.384 0.802 RESID 39 (D): -0.458 -0.249 ----- 1.006 0.564 0.457 RESID 40 (V): 2.925 -0.338 ----- 1.630 0.658 0.153 RESID 41 (N): 4.044 0.096 ----- 0.276 -0.321 0.087 RESID 42 (A): 1.702 -0.061 ----- 0.262 0.245 0.943 RESID 43 (F): -0.528 0.280 ----- -0.951 0.647 -0.216 RESID 44 (T): 2.507 0.605 ----- 2.738 -0.101 0.139 RESID 45 (S): -0.895 -0.068 ----- 0.186 -0.289 0.290 RESID 46 (G): -0.452 ----- ----- 0.347 ----- 0.144 RESID 47 (L): 0.903 -0.147 ----- 0.947 1.023 0.866 RESID 48 (R): -0.359 -0.103 ----- 0.396 0.552 0.289 RESID 49 (A): 1.810 -0.127 ----- 0.262 -0.087 0.478 RESID 50 (T): -0.518 -0.439 ----- 1.788 -0.050 0.038 RESID 51 (L): -2.133 -0.384 ----- 0.837 1.249 -0.729 RESID 52 (S): 0.618 0.054 ----- 0.291 0.084 0.486 RESID 53 (N): -0.356 0.135 ----- -0.204 0.697 0.022 RESID 54 (L): -0.597 -0.027 ----- -0.398 1.058 -0.591 RESID 55 (G): 3.862 ----- ----- 1.303 ----- -0.126 RESID 56 (D): 2.826 -0.067 ----- 1.436 -0.619 0.701 RESID 57 (S): -1.153 -0.117 ----- 0.086 0.661 -0.114 RESID 58 (G): 2.546 ----- ----- 0.743 ----- 0.441 RESID 59 (M): 3.016 -0.402 ----- 1.838 0.148 0.374 RESID 60 (S): 8.492 -0.181 ----- 2.468 -2.581 0.811 RESID 61 (P): ----- -0.330 ----- 2.310 0.068 ----- RESID 62 (N): -3.664 -0.421 ----- 1.374 -2.107 -0.016 RESID 63 (E): -0.481 -0.292 ----- 0.592 8.316 -0.237 RESID 64 (A): -1.329 0.016 ----- -0.700 -0.166 0.844 RESID 65 (K): -1.212 -0.420 ----- 2.164 0.901 -0.875 RESID 66 (V): -2.405 -0.491 ----- 2.712 -0.547 -0.253 RESID 67 (E): 0.855 -0.124 ----- -0.740 3.402 -0.086 RESID 68 (V): 2.842 -0.276 ----- 1.410 -0.594 0.426 RESID 69 (L): -1.709 -0.066 ----- 0.929 0.696 -0.290 RESID 70 (L): -0.287 0.013 ----- 0.056 0.414 0.659 RESID 71 (E): 3.435 -0.257 ----- 1.691 7.795 1.179 RESID 72 (A): 0.748 -0.083 ----- 0.230 -0.364 0.843 RESID 73 (L): -0.628 -0.110 ----- 0.931 0.454 0.709 RESID 74 (T): -0.204 -0.279 ----- 1.405 -0.823 -0.050 RESID 75 (A): 0.654 -0.370 ----- 0.459 1.064 0.882 RESID 76 (A): -2.232 -0.243 ----- 1.012 -0.430 0.984 RESID 77 (L): -1.977 0.054 ----- 0.407 -1.103 -0.498 RESID 78 (Q): 3.780 -0.208 ----- 0.360 4.388 0.724 RESID 79 (L): -0.093 -0.160 ----- 0.391 0.383 0.676 RESID 80 (L): 1.734 -0.187 ----- 1.188 2.437 -0.094 RESID 81 (S): -0.657 -0.337 ----- 1.037 0.511 0.093 RESID 82 (S): -1.060 0.060 ----- 0.027 0.083 -0.997 RESID 83 (S): -1.929 0.226 ----- 0.763 0.885 -0.502 RESID 84 (T): 1.991 0.086 ----- -0.423 0.423 0.405 RESID 85 (L): 10.588 0.198 ----- 1.087 1.874 1.195 RESID 86 (G): 4.750 ----- ----- -1.788 ----- -1.013 RESID 87 (A): -0.019 -0.211 ----- -0.175 -0.357 0.501 RESID 88 (V): 4.146 -0.464 ----- 0.184 -0.204 0.115 RESID 89 (D): 8.001 0.400 ----- -1.929 0.713 0.150 RESID 90 (T): 6.483 -0.139 ----- -0.262 -0.258 0.249 RESID 91 (T): -1.159 -0.097 ----- 0.561 0.365 0.389 RESID 92 (S): -2.568 0.028 ----- 0.070 0.859 0.013 RESID 93 (I): -1.107 0.052 ----- -0.089 0.944 0.082 RESID 94 (G): 1.183 ----- ----- -0.214 ----- 0.081 RESID 95 (L): 1.275 0.118 ----- 0.410 -0.516 0.026 RESID 96 (T): 3.133 -0.072 ----- -0.688 -0.530 -0.035 RESID 97 (S): 0.962 -0.028 ----- 1.024 -0.265 0.222 RESID 98 (N): 2.254 -0.209 ----- 1.357 0.223 0.229 RESID 99 (S): 0.421 -0.110 ----- 0.817 -0.363 0.127 RESID 100 (V): 2.148 -0.389 ----- 1.428 0.353 0.228 RESID 101 (S): -3.075 -0.252 ----- 0.777 0.467 0.436 RESID 102 (K): -2.060 -0.086 ----- 0.584 0.639 0.169 RESID 103 (A): -1.862 0.254 ----- -0.292 2.356 -0.248 RESID 104 (V): -2.684 -0.164 ----- 0.508 -0.677 0.308 RESID 105 (A): 1.453 -0.324 ----- 0.919 0.135 0.618 RESID 106 (Q): -4.877 -0.081 ----- 0.019 6.259 -0.046 RESID 107 (A): -3.158 -0.054 ----- 0.208 3.308 0.379 RESID 108 (L): -5.086 0.241 ----- -1.533 0.391 0.334 DATA CS_STAT_INFO N RMS: 3.121 ppm Count: 104 Average Difference: -0.602 +/- 3.078 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 115 Average Difference: 0.062 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 107 Average Difference: -0.470 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 1.678 ppm Count: 98 Average Difference: -0.548 +/- 1.594 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 104 Average Difference: -0.207 +/- 0.474 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 116.915 0.197 RESID 2 (S): HA 4.500 4.500 4.217 0.283 RESID 2 (S): CA 58.547 58.547 58.593 -0.046 RESID 2 (S): CB 63.820 63.820 64.136 -0.316 RESID 2 (S): H 8.748 8.748 8.142 0.606 RESID 3 (F): N 123.783 123.783 122.515 1.268 RESID 3 (F): HA 4.221 4.221 4.453 -0.232 RESID 3 (F): CA 61.091 61.091 59.185 1.906 RESID 3 (F): CB 38.867 38.867 38.638 0.229 RESID 3 (F): H 8.398 8.398 8.812 -0.414 RESID 4 (G): N 106.435 106.435 107.835 -1.400 RESID 4 (G): CA 47.219 47.219 46.759 0.460 RESID 4 (G): H 8.699 8.699 8.393 0.306 RESID 5 (L): N 121.041 121.041 119.212 1.829 RESID 5 (L): HA 4.131 4.131 4.297 -0.166 RESID 5 (L): CA 57.606 57.606 57.427 0.179 RESID 5 (L): CB 41.791 41.791 41.649 0.142 RESID 5 (L): H 7.590 7.590 7.348 0.242 RESID 6 (V): N 118.980 118.980 115.169 3.811 RESID 6 (V): HA 3.701 3.701 3.886 -0.185 RESID 6 (V): CA 65.768 65.768 65.131 0.637 RESID 6 (V): CB 32.323 32.323 31.337 0.986 RESID 6 (V): H 7.630 7.630 7.613 0.017 RESID 7 (L): N 120.127 120.127 117.280 2.847 RESID 7 (L): HA 4.260 4.260 4.230 0.030 RESID 7 (L): CA 57.071 57.071 56.371 0.700 RESID 7 (L): CB 41.791 41.791 41.399 0.392 RESID 7 (L): H 8.171 8.171 7.464 0.707 RESID 8 (N): N 114.592 114.592 115.279 -0.687 RESID 8 (N): HA 4.824 4.824 4.794 0.030 RESID 8 (N): CA 52.723 52.723 52.772 -0.049 RESID 8 (N): CB 39.341 39.341 39.463 -0.122 RESID 8 (N): H 7.602 7.602 7.573 0.029 RESID 9 (S): N 116.029 116.029 116.545 -0.516 RESID 9 (S): HA 4.690 4.690 4.680 0.010 RESID 9 (S): CA 56.675 56.675 56.718 -0.043 RESID 9 (S): CB 64.210 64.210 63.715 0.495 RESID 9 (S): H 7.186 7.186 7.715 -0.529 RESID 10 (P): HA 4.439 4.439 4.466 -0.027 RESID 10 (P): CA 64.707 64.707 64.402 0.305 RESID 10 (P): CB 32.044 32.044 32.006 0.038 RESID 11 (N): N 114.702 114.702 114.735 -0.033 RESID 11 (N): HA 5.059 5.059 4.850 0.209 RESID 11 (N): CA 52.766 52.766 52.108 0.658 RESID 11 (N): CB 40.287 40.287 37.842 2.445 RESID 11 (N): H 8.150 8.150 7.993 0.157 RESID 12 (G): N 122.938 122.938 108.858 14.080 RESID 12 (G): CA 44.121 44.121 44.961 -0.840 RESID 12 (G): H 7.324 7.324 7.648 -0.324 RESID 13 (L): N 124.662 124.662 119.961 4.701 RESID 13 (L): HA 3.729 3.729 4.400 -0.671 RESID 13 (L): CA 58.020 58.020 55.594 2.426 RESID 13 (L): CB 43.685 43.685 41.925 1.760 RESID 13 (L): H 9.253 9.253 8.437 0.816 RESID 14 (R): N 113.071 113.071 118.723 -5.652 RESID 14 (R): HA 4.288 4.288 4.184 0.104 RESID 14 (R): CA 56.390 56.390 57.041 -0.651 RESID 14 (R): CB 30.039 30.039 30.300 -0.261 RESID 14 (R): H 8.168 8.168 8.238 -0.070 RESID 15 (S): N 118.055 118.055 113.895 4.160 RESID 15 (S): HA 4.690 4.690 4.735 -0.045 RESID 15 (S): CA 57.520 57.520 57.363 0.157 RESID 15 (S): CB 65.463 65.463 64.136 1.327 RESID 15 (S): H 8.264 8.264 7.678 0.586 RESID 16 (P): HA 4.377 4.377 4.337 0.040 RESID 16 (P): CA 65.354 65.354 64.961 0.393 RESID 16 (P): CB 31.766 31.766 31.989 -0.223 RESID 17 (Q): N 117.374 117.374 118.017 -0.643 RESID 17 (Q): HA 4.115 4.115 4.047 0.068 RESID 17 (Q): CA 59.271 59.271 58.770 0.501 RESID 17 (Q): CB 27.894 27.894 27.239 0.655 RESID 17 (Q): H 8.661 8.661 8.737 -0.076 RESID 18 (A): N 122.904 122.904 122.780 0.124 RESID 18 (A): HA 3.869 3.869 4.044 -0.175 RESID 18 (A): CA 55.389 55.389 54.659 0.730 RESID 18 (A): CB 19.317 19.317 18.265 1.052 RESID 18 (A): H 7.785 7.785 8.159 -0.374 RESID 19 (K): N 116.947 116.947 119.119 -2.172 RESID 19 (K): HA 3.752 3.752 4.031 -0.279 RESID 19 (K): CA 60.730 60.730 59.278 1.452 RESID 19 (K): CB 31.599 31.599 32.259 -0.660 RESID 19 (K): H 7.410 7.410 7.516 -0.106 RESID 20 (A): N 119.887 119.887 122.017 -2.130 RESID 20 (A): HA 4.171 4.171 4.034 0.137 RESID 20 (A): CA 55.009 55.009 55.014 -0.005 RESID 20 (A): CB 18.287 18.287 18.494 -0.207 RESID 20 (A): H 7.362 7.362 7.544 -0.182 RESID 21 (R): N 118.182 118.182 118.756 -0.574 RESID 21 (R): HA 4.048 4.048 4.026 0.022 RESID 21 (R): CA 60.592 60.592 59.290 1.302 RESID 21 (R): CB 32.016 32.016 30.285 1.731 RESID 21 (R): H 7.502 7.502 7.578 -0.076 RESID 22 (I): N 122.484 122.484 119.875 2.609 RESID 22 (I): HA 3.545 3.545 3.709 -0.164 RESID 22 (I): CA 66.010 66.010 65.300 0.710 RESID 22 (I): CB 38.004 38.004 37.507 0.497 RESID 22 (I): H 9.258 9.258 8.111 1.147 RESID 23 (N): N 119.721 119.721 119.057 0.664 RESID 23 (N): HA 4.277 4.277 4.346 -0.069 RESID 23 (N): CA 57.158 57.158 56.767 0.391 RESID 23 (N): CB 38.951 38.951 38.400 0.551 RESID 23 (N): H 8.395 8.395 7.917 0.478 RESID 24 (N): N 117.554 117.554 118.405 -0.851 RESID 24 (N): HA 4.495 4.495 4.500 -0.005 RESID 24 (N): CA 56.459 56.459 55.775 0.684 RESID 24 (N): CB 37.954 37.954 38.188 -0.235 RESID 24 (N): H 8.002 8.002 7.690 0.312 RESID 25 (L): N 123.367 123.367 121.954 1.413 RESID 25 (L): HA 4.154 4.154 4.152 0.002 RESID 25 (L): CA 57.917 57.917 58.153 -0.236 RESID 25 (L): CB 42.933 42.933 41.782 1.151 RESID 25 (L): H 8.235 8.235 7.651 0.584 RESID 26 (A): N 123.137 123.137 120.090 3.047 RESID 26 (A): HA 3.869 3.869 4.087 -0.218 RESID 26 (A): CA 55.708 55.708 54.811 0.897 RESID 26 (A): CB 16.950 16.950 18.147 -1.197 RESID 26 (A): H 9.068 9.068 8.459 0.609 RESID 27 (S): N 113.809 113.809 113.007 0.802 RESID 27 (S): HA 4.182 4.182 4.512 -0.330 RESID 27 (S): CA 62.075 62.075 59.974 2.101 RESID 27 (S): CB 62.929 62.929 64.118 -1.189 RESID 27 (S): H 8.004 8.004 7.421 0.583 RESID 28 (A): N 124.782 124.782 125.826 -1.044 RESID 28 (A): HA 4.204 4.204 4.158 0.046 RESID 28 (A): CA 55.260 55.260 55.150 0.110 RESID 28 (A): CB 17.702 17.702 18.346 -0.644 RESID 28 (A): H 7.970 7.970 7.833 0.137 RESID 29 (L): N 117.907 117.907 117.744 0.163 RESID 29 (L): HA 3.824 3.824 3.855 -0.031 RESID 29 (L): CA 57.995 57.995 58.157 -0.162 RESID 29 (L): CB 42.526 42.526 41.412 1.114 RESID 29 (L): H 8.960 8.960 8.746 0.214 RESID 30 (S): N 112.859 112.859 111.687 1.172 RESID 30 (S): HA 4.076 4.076 4.089 -0.013 RESID 30 (S): CA 61.998 61.998 60.754 1.244 RESID 30 (S): CB 63.012 63.012 62.893 0.119 RESID 30 (S): H 7.951 7.951 7.958 -0.007 RESID 31 (T): N 109.820 109.820 115.812 -5.992 RESID 31 (T): HA 4.472 4.472 4.238 0.234 RESID 31 (T): CA 62.731 62.731 64.420 -1.689 RESID 31 (T): CB 69.362 69.362 69.127 0.235 RESID 31 (T): H 7.164 7.164 7.441 -0.277 RESID 32 (A): N 122.926 122.926 122.858 0.068 RESID 32 (A): HA 4.427 4.427 4.330 0.097 RESID 32 (A): CA 53.085 53.085 53.486 -0.402 RESID 32 (A): CB 20.626 20.626 19.720 0.906 RESID 32 (A): H 7.997 7.997 7.734 0.263 RESID 33 (V): N 116.339 116.339 118.034 -1.695 RESID 33 (V): HA 4.461 4.461 4.121 0.340 RESID 33 (V): CA 61.601 61.601 62.937 -1.336 RESID 33 (V): CB 32.629 32.629 31.783 0.846 RESID 33 (V): H 7.550 7.550 8.054 -0.504 RESID 34 (G): N 113.114 113.114 114.029 -0.915 RESID 34 (G): CA 45.269 45.269 45.877 -0.608 RESID 34 (G): H 7.886 7.886 8.563 -0.677 RESID 35 (R): N 120.709 120.709 120.446 0.263 RESID 35 (R): HA 4.383 4.383 4.314 0.069 RESID 35 (R): CA 57.900 57.900 56.902 0.998 RESID 35 (R): CB 29.872 29.872 29.832 0.040 RESID 35 (R): H 8.773 8.773 8.544 0.229 RESID 36 (N): N 114.578 114.578 116.793 -2.215 RESID 36 (N): HA 4.824 4.824 4.736 0.088 RESID 36 (N): CA 53.094 53.094 52.305 0.789 RESID 36 (N): CB 38.617 38.617 38.257 0.360 RESID 36 (N): H 8.628 8.628 7.991 0.637 RESID 37 (G): N 108.462 108.462 110.046 -1.584 RESID 37 (G): CA 44.717 44.717 45.851 -1.134 RESID 37 (G): H 7.880 7.880 8.009 -0.129 RESID 38 (V): N 121.761 121.761 120.490 1.271 RESID 38 (V): HA 4.377 4.377 4.252 0.125 RESID 38 (V): CA 61.066 61.066 61.536 -0.470 RESID 38 (V): CB 33.771 33.771 34.178 -0.407 RESID 38 (V): H 8.565 8.565 7.750 0.815 RESID 39 (D): N 127.585 127.585 128.071 -0.486 RESID 39 (D): HA 4.651 4.651 4.880 -0.229 RESID 39 (D): CA 53.845 53.845 53.098 0.747 RESID 39 (D): CB 41.429 41.429 40.995 0.434 RESID 39 (D): H 9.007 9.007 8.542 0.465 RESID 40 (V): N 129.021 129.021 125.975 3.046 RESID 40 (V): HA 3.495 3.495 3.816 -0.321 RESID 40 (V): CA 67.399 67.399 65.937 1.462 RESID 40 (V): CB 32.351 32.351 31.708 0.643 RESID 40 (V): H 8.632 8.632 8.437 0.195 RESID 41 (N): N 122.301 122.301 117.807 4.494 RESID 41 (N): HA 4.450 4.450 4.375 0.075 RESID 41 (N): CA 57.011 57.011 56.569 0.442 RESID 41 (N): CB 37.837 37.837 38.135 -0.298 RESID 41 (N): H 8.673 8.673 8.532 0.141 RESID 42 (A): N 124.313 124.313 122.613 1.700 RESID 42 (A): HA 4.198 4.198 4.235 -0.037 RESID 42 (A): CA 54.871 54.871 54.656 0.215 RESID 42 (A): CB 18.677 18.677 18.514 0.163 RESID 42 (A): H 8.420 8.420 7.660 0.760 RESID 43 (F): N 119.198 119.198 119.694 -0.496 RESID 43 (F): HA 4.483 4.483 4.203 0.280 RESID 43 (F): CA 58.167 58.167 59.123 -0.956 RESID 43 (F): CB 39.174 39.174 38.517 0.656 RESID 43 (F): H 8.611 8.611 8.823 -0.212 RESID 44 (T): N 116.700 116.700 114.176 2.524 RESID 44 (T): HA 4.349 4.349 3.768 0.581 RESID 44 (T): CA 68.443 68.443 65.690 2.753 RESID 44 (T): CB 68.248 68.248 68.354 -0.106 RESID 44 (T): H 8.881 8.881 8.743 0.138 RESID 45 (S): N 116.018 116.018 116.901 -0.883 RESID 45 (S): HA 4.117 4.117 4.191 -0.074 RESID 45 (S): CA 62.507 62.507 62.304 0.203 RESID 45 (S): CB 62.706 62.706 63.002 -0.296 RESID 45 (S): H 8.020 8.020 7.738 0.282 RESID 46 (G): N 108.460 108.460 108.992 -0.532 RESID 46 (G): CA 47.106 47.106 46.771 0.335 RESID 46 (G): H 7.871 7.871 7.728 0.143 RESID 47 (L): N 123.148 123.148 122.502 0.646 RESID 47 (L): HA 3.830 3.830 3.970 -0.140 RESID 47 (L): CA 58.340 58.340 57.367 0.973 RESID 47 (L): CB 42.432 42.432 41.383 1.049 RESID 47 (L): H 8.221 8.221 7.389 0.832 RESID 48 (R): N 118.694 118.694 118.974 -0.280 RESID 48 (R): HA 3.847 3.847 3.949 -0.102 RESID 48 (R): CA 60.238 60.238 59.825 0.413 RESID 48 (R): CB 30.345 30.345 29.765 0.580 RESID 48 (R): H 8.646 8.646 8.323 0.323 RESID 49 (A): N 122.114 122.114 120.465 1.649 RESID 49 (A): HA 4.159 4.159 4.277 -0.118 RESID 49 (A): CA 55.208 55.208 54.981 0.227 RESID 49 (A): CB 18.092 18.092 18.178 -0.086 RESID 49 (A): H 8.078 8.078 7.517 0.561 RESID 50 (T): N 115.708 115.708 116.374 -0.666 RESID 50 (T): HA 3.696 3.696 4.093 -0.397 RESID 50 (T): CA 67.692 67.692 66.057 1.635 RESID 50 (T): CB 68.599 68.599 68.582 0.017 RESID 50 (T): H 7.577 7.577 7.632 -0.055 RESID 51 (L): N 121.108 121.108 123.134 -2.026 RESID 51 (L): HA 3.791 3.791 4.152 -0.361 RESID 51 (L): CA 58.253 58.253 57.633 0.620 RESID 51 (L): CB 41.986 41.986 40.768 1.218 RESID 51 (L): H 8.014 8.014 8.751 -0.737 RESID 52 (S): N 115.122 115.122 113.956 1.166 RESID 52 (S): HA 4.154 4.154 4.144 0.010 RESID 52 (S): CA 61.765 61.765 61.153 0.612 RESID 52 (S): CB 62.901 62.901 62.825 0.076 RESID 52 (S): H 8.442 8.442 7.908 0.534 RESID 53 (N): N 119.438 119.438 119.539 -0.101 RESID 53 (N): HA 4.640 4.640 4.514 0.126 RESID 53 (N): CA 55.993 55.993 56.199 -0.206 RESID 53 (N): CB 39.508 39.508 39.063 0.445 RESID 53 (N): H 7.705 7.705 7.664 0.041 RESID 54 (L): N 120.042 120.042 119.408 0.634 RESID 54 (L): HA 4.193 4.193 4.298 -0.105 RESID 54 (L): CA 57.115 57.115 57.234 -0.119 RESID 54 (L): CB 42.989 42.989 42.017 0.972 RESID 54 (L): H 7.811 7.811 8.518 -0.707 RESID 55 (G): N 109.450 109.450 105.983 3.467 RESID 55 (G): CA 47.676 47.676 46.336 1.340 RESID 55 (G): H 8.074 8.074 7.943 0.131 RESID 56 (D): N 121.016 121.016 117.981 3.035 RESID 56 (D): HA 4.757 4.757 4.876 -0.119 RESID 56 (D): CA 54.811 54.811 53.054 1.756 RESID 56 (D): CB 40.538 40.538 41.119 -0.581 RESID 56 (D): H 8.144 8.144 7.463 0.681 RESID 57 (S): N 113.978 113.978 114.845 -0.867 RESID 57 (S): HA 4.305 4.305 4.516 -0.211 RESID 57 (S): CA 60.031 60.031 59.302 0.729 RESID 57 (S): CB 65.212 65.212 64.339 0.873 RESID 57 (S): H 7.742 7.742 7.892 -0.150 RESID 58 (G): N 110.315 110.315 107.347 2.968 RESID 58 (G): CA 45.690 45.690 45.048 0.642 RESID 58 (G): H 8.306 8.306 7.873 0.433 RESID 59 (M): N 120.024 120.024 116.864 3.160 RESID 59 (M): HA 4.416 4.416 4.830 -0.414 RESID 59 (M): CA 56.597 56.597 54.698 1.899 RESID 59 (M): CB 34.328 34.328 34.144 0.184 RESID 59 (M): H 7.686 7.686 7.343 0.343 RESID 60 (S): N 122.795 122.795 114.551 8.244 RESID 60 (S): HA 4.601 4.601 4.778 -0.177 RESID 60 (S): CA 57.598 57.598 54.873 2.725 RESID 60 (S): CB 62.511 62.511 64.945 -2.434 RESID 60 (S): H 9.088 9.088 8.284 0.804 RESID 61 (P): HA 4.215 4.215 4.477 -0.262 RESID 61 (P): CA 66.622 66.622 64.215 2.407 RESID 61 (P): CB 31.961 31.961 31.839 0.122 RESID 62 (N): N 113.170 113.170 116.858 -3.688 RESID 62 (N): HA 4.377 4.377 4.665 -0.288 RESID 62 (N): CA 56.416 56.416 54.727 1.689 RESID 62 (N): CB 38.004 38.004 39.988 -1.984 RESID 62 (N): H 8.389 8.389 8.466 -0.077 RESID 63 (E): N 120.222 120.222 120.582 -0.360 RESID 63 (E): HA 3.752 3.752 4.143 -0.391 RESID 63 (E): CA 59.668 59.668 58.425 1.243 RESID 63 (E): CB 37.837 37.837 29.164 8.673 RESID 63 (E): H 7.428 7.428 7.523 -0.095 RESID 64 (A): N 120.568 120.568 122.153 -1.585 RESID 64 (A): HA 4.076 4.076 4.055 0.021 RESID 64 (A): CA 54.820 54.820 55.417 -0.597 RESID 64 (A): CB 18.342 18.342 18.544 -0.202 RESID 64 (A): H 8.640 8.640 7.799 0.841 RESID 65 (K): N 115.104 115.104 116.722 -1.618 RESID 65 (K): HA 3.623 3.623 3.994 -0.371 RESID 65 (K): CA 60.876 60.876 59.183 1.693 RESID 65 (K): CB 32.852 32.852 32.158 0.694 RESID 65 (K): H 7.472 7.472 8.260 -0.788 RESID 66 (V): N 116.911 116.911 119.248 -2.337 RESID 66 (V): HA 3.551 3.551 3.974 -0.423 RESID 66 (V): CA 67.304 67.304 64.417 2.887 RESID 66 (V): CB 31.543 31.543 31.995 -0.452 RESID 66 (V): H 7.045 7.045 7.260 -0.215 RESID 67 (E): N 120.755 120.755 119.838 0.917 RESID 67 (E): HA 4.042 4.042 4.135 -0.093 RESID 67 (E): CA 58.409 58.409 59.942 -1.533 RESID 67 (E): CB 32.935 32.935 29.815 3.120 RESID 67 (E): H 8.439 8.439 8.541 -0.102 RESID 68 (V): N 119.280 119.280 116.185 3.095 RESID 68 (V): HA 3.355 3.355 3.707 -0.352 RESID 68 (V): CA 67.433 67.433 65.910 1.523 RESID 68 (V): CB 30.652 30.652 31.279 -0.627 RESID 68 (V): H 8.473 8.473 8.085 0.388 RESID 69 (L): N 117.578 117.578 119.256 -1.678 RESID 69 (L): HA 3.958 3.958 4.026 -0.068 RESID 69 (L): CA 58.357 58.357 57.412 0.945 RESID 69 (L): CB 42.098 42.098 41.411 0.687 RESID 69 (L): H 7.292 7.292 7.567 -0.275 RESID 70 (L): N 118.482 118.482 118.764 -0.282 RESID 70 (L): HA 3.981 3.981 3.968 0.013 RESID 70 (L): CA 58.374 58.374 58.280 0.094 RESID 70 (L): CB 42.181 42.181 41.767 0.414 RESID 70 (L): H 8.237 8.237 7.560 0.677 RESID 71 (E): N 123.582 123.582 120.156 3.426 RESID 71 (E): HA 3.724 3.724 3.985 -0.261 RESID 71 (E): CA 61.083 61.083 59.365 1.718 RESID 71 (E): CB 37.308 37.308 29.509 7.800 RESID 71 (E): H 8.915 8.915 7.722 1.193 RESID 72 (A): N 123.321 123.321 122.475 0.846 RESID 72 (A): HA 4.064 4.064 4.171 -0.107 RESID 72 (A): CA 55.700 55.700 55.091 0.609 RESID 72 (A): CB 17.841 17.841 18.550 -0.709 RESID 72 (A): H 8.994 8.994 8.052 0.942 RESID 73 (L): N 118.574 118.574 118.691 -0.117 RESID 73 (L): HA 3.958 3.958 4.070 -0.112 RESID 73 (L): CA 58.236 58.236 57.466 0.770 RESID 73 (L): CB 42.348 42.348 42.025 0.323 RESID 73 (L): H 8.544 8.544 7.594 0.950 RESID 74 (T): N 115.785 115.785 115.714 0.071 RESID 74 (T): HA 3.578 3.578 3.916 -0.338 RESID 74 (T): CA 68.727 68.727 67.006 1.721 RESID 74 (T): CB 67.691 67.691 68.209 -0.518 RESID 74 (T): H 8.137 8.137 8.072 0.065 RESID 75 (A): N 123.543 123.543 123.323 0.220 RESID 75 (A): HA 3.696 3.696 4.330 -0.634 RESID 75 (A): CA 55.562 55.562 54.911 0.651 RESID 75 (A): CB 19.373 19.373 18.369 1.004 RESID 75 (A): H 8.585 8.585 7.633 0.952 RESID 76 (A): N 118.729 118.729 120.901 -2.172 RESID 76 (A): HA 3.774 3.774 4.022 -0.248 RESID 76 (A): CA 55.441 55.441 54.385 1.056 RESID 76 (A): CB 18.148 18.148 18.578 -0.430 RESID 76 (A): H 8.199 8.199 7.234 0.965 RESID 77 (L): N 117.321 117.321 119.207 -1.886 RESID 77 (L): HA 3.875 3.875 3.832 0.043 RESID 77 (L): CA 58.202 58.202 57.833 0.369 RESID 77 (L): CB 40.622 40.622 41.718 -1.096 RESID 77 (L): H 8.265 8.265 8.792 -0.527 RESID 78 (Q): N 121.687 121.687 117.922 3.765 RESID 78 (Q): HA 3.813 3.813 4.054 -0.241 RESID 78 (Q): CA 58.633 58.633 58.316 0.317 RESID 78 (Q): CB 32.439 32.439 28.373 4.066 RESID 78 (Q): H 8.776 8.776 7.912 0.864 RESID 79 (L): N 120.042 120.042 120.859 -0.817 RESID 79 (L): HA 4.008 4.008 4.133 -0.125 RESID 79 (L): CA 57.736 57.736 57.570 0.166 RESID 79 (L): CB 42.543 42.543 42.172 0.371 RESID 79 (L): H 7.990 7.990 7.336 0.654 RESID 80 (L): N 122.157 122.157 120.035 2.122 RESID 80 (L): HA 3.824 3.824 4.018 -0.194 RESID 80 (L): CA 58.089 58.089 56.929 1.160 RESID 80 (L): CB 42.404 42.404 39.989 2.415 RESID 80 (L): H 8.454 8.454 8.648 -0.194 RESID 81 (S): N 114.179 114.179 114.009 0.170 RESID 81 (S): HA 3.897 3.897 4.217 -0.320 RESID 81 (S): CA 61.756 61.756 60.673 1.083 RESID 81 (S): CB 63.486 63.486 62.912 0.574 RESID 81 (S): H 8.006 8.006 7.970 0.036 RESID 82 (S): N 113.392 113.392 114.456 -1.064 RESID 82 (S): HA 4.718 4.718 4.673 0.045 RESID 82 (S): CA 57.718 57.718 57.895 -0.177 RESID 82 (S): CB 64.377 64.377 63.925 0.452 RESID 82 (S): H 7.160 7.160 7.898 -0.738 RESID 83 (S): N 117.607 117.607 116.658 0.949 RESID 83 (S): HA 4.885 4.885 4.709 0.176 RESID 83 (S): CA 59.263 59.263 58.040 1.223 RESID 83 (S): CB 65.352 65.352 65.471 -0.119 RESID 83 (S): H 7.369 7.369 7.780 -0.411 RESID 84 (T): N 117.656 117.656 114.524 3.132 RESID 84 (T): HA 4.545 4.545 4.427 0.118 RESID 84 (T): CA 62.006 62.006 62.297 -0.291 RESID 84 (T): CB 69.724 69.724 69.273 0.451 RESID 84 (T): H 8.488 8.488 8.281 0.207 RESID 85 (L): N 130.429 130.429 119.365 11.064 RESID 85 (L): HA 4.288 4.288 4.109 0.179 RESID 85 (L): CA 56.295 56.295 55.281 1.014 RESID 85 (L): CB 42.390 42.390 40.374 2.015 RESID 85 (L): H 8.878 8.878 7.698 1.180 RESID 86 (G): N 112.150 112.150 106.897 5.253 RESID 86 (G): CA 43.802 43.802 45.622 -1.820 RESID 86 (G): H 7.901 7.901 8.849 -0.948 RESID 87 (A): N 122.559 122.559 122.403 0.156 RESID 87 (A): HA 4.284 4.284 4.477 -0.193 RESID 87 (A): CA 51.955 51.955 52.100 -0.145 RESID 87 (A): CB 19.345 19.345 19.749 -0.404 RESID 87 (A): H 8.113 8.113 7.586 0.527 RESID 88 (V): N 122.375 122.375 117.833 4.542 RESID 88 (V): HA 3.807 3.807 4.284 -0.477 RESID 88 (V): CA 62.964 62.964 62.680 0.284 RESID 88 (V): CB 32.629 32.629 32.792 -0.163 RESID 88 (V): H 8.447 8.447 8.326 0.121 RESID 89 (D): N 127.408 127.408 119.580 7.828 RESID 89 (D): HA 4.858 4.858 4.486 0.372 RESID 89 (D): CA 52.602 52.602 54.775 -2.173 RESID 89 (D): CB 40.817 40.817 39.898 0.919 RESID 89 (D): H 8.570 8.570 8.442 0.128 RESID 90 (T): N 116.481 116.481 109.838 6.643 RESID 90 (T): HA 3.953 3.953 4.109 -0.156 RESID 90 (T): CA 63.879 63.879 64.173 -0.294 RESID 90 (T): CB 68.833 68.833 69.070 -0.237 RESID 90 (T): H 8.539 8.539 8.300 0.239 RESID 91 (T): N 114.681 114.681 116.458 -1.777 RESID 91 (T): HA 4.182 4.182 4.288 -0.106 RESID 91 (T): CA 64.750 64.750 64.338 0.412 RESID 91 (T): CB 69.055 69.055 68.745 0.310 RESID 91 (T): H 8.335 8.335 7.956 0.379 RESID 92 (S): N 114.236 114.236 116.877 -2.641 RESID 92 (S): HA 4.668 4.668 4.625 0.043 RESID 92 (S): CA 58.460 58.460 58.507 -0.047 RESID 92 (S): CB 64.433 64.433 63.542 0.891 RESID 92 (S): H 7.642 7.642 7.623 0.019 RESID 93 (I): N 122.128 122.128 123.103 -0.975 RESID 93 (I): HA 3.813 3.813 3.768 0.045 RESID 93 (I): CA 65.130 65.130 65.134 -0.004 RESID 93 (I): CB 38.199 38.199 37.252 0.947 RESID 93 (I): H 7.276 7.276 7.192 0.084 RESID 94 (G): N 108.426 108.426 107.279 1.147 RESID 94 (G): CA 46.999 46.999 47.136 -0.137 RESID 94 (G): H 8.756 8.756 8.584 0.172 RESID 95 (L): N 123.674 123.674 122.769 0.905 RESID 95 (L): HA 4.282 4.282 4.144 0.138 RESID 95 (L): CA 58.029 58.029 57.728 0.301 RESID 95 (L): CB 41.262 41.262 41.552 -0.290 RESID 95 (L): H 7.568 7.568 7.629 -0.061 RESID 96 (T): N 119.717 119.717 116.436 3.281 RESID 96 (T): HA 3.837 3.837 3.911 -0.074 RESID 96 (T): CA 66.683 66.683 67.520 -0.837 RESID 96 (T): CB 67.969 67.969 68.556 -0.588 RESID 96 (T): H 8.430 8.430 8.519 -0.089 RESID 97 (S): N 117.285 117.285 116.775 0.510 RESID 97 (S): HA 4.094 4.094 4.113 -0.019 RESID 97 (S): CA 62.507 62.507 61.768 0.739 RESID 97 (S): CB 62.845 62.845 62.964 -0.119 RESID 97 (S): H 9.000 9.000 8.742 0.258 RESID 98 (N): N 121.846 121.846 119.519 2.327 RESID 98 (N): HA 4.388 4.388 4.640 -0.252 RESID 98 (N): CA 56.882 56.882 55.495 1.387 RESID 98 (N): CB 38.834 38.834 38.633 0.201 RESID 98 (N): H 7.939 7.939 7.724 0.215 RESID 99 (S): N 117.585 117.585 117.047 0.538 RESID 99 (S): HA 4.204 4.204 4.312 -0.108 RESID 99 (S): CA 62.886 62.886 62.420 0.466 RESID 99 (S): CB 62.984 62.984 63.273 -0.288 RESID 99 (S): H 8.370 8.370 8.141 0.229 RESID 100 (V): N 121.524 121.524 119.107 2.417 RESID 100 (V): HA 3.551 3.551 3.895 -0.344 RESID 100 (V): CA 67.951 67.951 67.193 0.758 RESID 100 (V): CB 31.654 31.654 31.476 0.178 RESID 100 (V): H 8.565 8.565 8.495 0.070 RESID 101 (S): N 113.005 113.005 115.979 -2.974 RESID 101 (S): HA 3.875 3.875 4.132 -0.257 RESID 101 (S): CA 62.326 62.326 61.915 0.411 RESID 101 (S): CB 63.263 63.263 62.852 0.411 RESID 101 (S): H 8.272 8.272 7.811 0.461 RESID 102 (K): N 119.357 119.357 121.486 -2.129 RESID 102 (K): HA 4.020 4.020 4.114 -0.094 RESID 102 (K): CA 59.599 59.599 59.029 0.570 RESID 102 (K): CB 33.143 33.143 32.428 0.715 RESID 102 (K): H 7.953 7.953 7.690 0.263 RESID 103 (A): N 120.882 120.882 122.832 -1.950 RESID 103 (A): HA 4.243 4.243 3.988 0.255 RESID 103 (A): CA 54.587 54.587 54.892 -0.305 RESID 103 (A): CB 20.626 20.626 18.280 2.346 RESID 103 (A): H 8.049 8.049 8.279 -0.230 RESID 104 (V): N 116.191 116.191 118.655 -2.464 RESID 104 (V): HA 3.249 3.249 3.372 -0.123 RESID 104 (V): CA 67.114 67.114 66.756 0.358 RESID 104 (V): CB 31.014 31.014 31.790 -0.776 RESID 104 (V): H 8.572 8.572 8.145 0.427 RESID 105 (A): N 121.884 121.884 120.456 1.428 RESID 105 (A): HA 3.891 3.891 4.219 -0.328 RESID 105 (A): CA 55.303 55.303 54.372 0.931 RESID 105 (A): CB 18.482 18.482 18.346 0.136 RESID 105 (A): H 8.347 8.347 7.742 0.605 RESID 106 (Q): N 113.657 113.657 118.506 -4.849 RESID 106 (Q): HA 4.031 4.031 4.122 -0.091 RESID 106 (Q): CA 58.348 58.348 58.238 0.110 RESID 106 (Q): CB 35.247 35.247 28.907 6.340 RESID 106 (Q): H 7.838 7.838 7.817 0.021 RESID 107 (A): N 117.818 117.818 120.842 -3.024 RESID 107 (A): HA 4.254 4.254 4.346 -0.092 RESID 107 (A): CA 54.155 54.155 53.796 0.359 RESID 107 (A): CB 22.158 22.158 19.015 3.143 RESID 107 (A): H 8.145 8.145 7.694 0.451 RESID 108 (L): N 113.428 113.428 118.514 -5.086 RESID 108 (L): HA 4.422 4.422 4.205 0.217 RESID 108 (L): CA 54.405 54.405 55.955 -1.550 RESID 108 (L): CB 42.655 42.655 42.387 0.268 RESID 108 (L): H 8.341 8.341 7.983 0.358 N HA C CA CB H RESID 3 (F): 1.268 -0.232 ----- 1.906 0.229 -0.414 RESID 4 (G): -1.400 ----- ----- 0.460 ----- 0.306 RESID 5 (L): 1.829 -0.166 ----- 0.179 0.142 0.242 RESID 6 (V): 3.811 -0.185 ----- 0.637 0.986 0.017 RESID 7 (L): 2.847 0.030 ----- 0.700 0.392 0.707 RESID 8 (N): -0.687 0.030 ----- -0.049 -0.122 0.029 RESID 9 (S): -0.516 0.010 ----- -0.043 0.495 -0.529 RESID 10 (P): ----- -0.027 ----- 0.305 0.038 ----- RESID 11 (N): -0.033 0.209 ----- 0.658 2.445 0.157 RESID 12 (G): 14.080 ----- ----- -0.840 ----- -0.324 RESID 13 (L): 4.701 -0.671 ----- 2.426 1.760 0.816 RESID 14 (R): -5.652 0.104 ----- -0.651 -0.261 -0.070 RESID 15 (S): 4.160 -0.045 ----- 0.157 1.327 0.586 RESID 16 (P): ----- 0.040 ----- 0.393 -0.223 ----- RESID 17 (Q): -0.643 0.068 ----- 0.501 0.655 -0.076 RESID 18 (A): 0.124 -0.175 ----- 0.730 1.052 -0.374 RESID 19 (K): -2.172 -0.279 ----- 1.452 -0.660 -0.106 RESID 20 (A): -2.130 0.137 ----- -0.005 -0.207 -0.182 RESID 21 (R): -0.574 0.022 ----- 1.302 1.731 -0.076 RESID 22 (I): 2.609 -0.164 ----- 0.710 0.497 1.147 RESID 23 (N): 0.664 -0.069 ----- 0.391 0.551 0.478 RESID 24 (N): -0.851 -0.005 ----- 0.684 -0.235 0.312 RESID 25 (L): 1.413 0.002 ----- -0.236 1.151 0.584 RESID 26 (A): 3.047 -0.218 ----- 0.897 -1.197 0.609 RESID 27 (S): 0.802 -0.330 ----- 2.101 -1.189 0.583 RESID 28 (A): -1.044 0.046 ----- 0.110 -0.644 0.137 RESID 29 (L): 0.163 -0.031 ----- -0.162 1.114 0.214 RESID 30 (S): 1.172 -0.013 ----- 1.244 0.119 -0.007 RESID 31 (T): -5.992 0.234 ----- -1.689 0.235 -0.277 RESID 32 (A): 0.068 0.097 ----- -0.402 0.906 0.263 RESID 33 (V): -1.695 0.340 ----- -1.336 0.846 -0.504 RESID 34 (G): -0.915 ----- ----- -0.608 ----- -0.677 RESID 35 (R): 0.263 0.069 ----- 0.998 0.040 0.229 RESID 36 (N): -2.215 0.088 ----- 0.789 0.360 0.637 RESID 37 (G): -1.584 ----- ----- -1.134 ----- -0.129 RESID 38 (V): 1.271 0.125 ----- -0.470 -0.407 0.815 RESID 39 (D): -0.486 -0.229 ----- 0.747 0.434 0.465 RESID 40 (V): 3.046 -0.321 ----- 1.462 0.643 0.195 RESID 41 (N): 4.494 0.075 ----- 0.442 -0.298 0.141 RESID 42 (A): 1.700 -0.037 ----- 0.215 0.163 0.760 RESID 43 (F): -0.496 0.280 ----- -0.956 0.656 -0.212 RESID 44 (T): 2.524 0.581 ----- 2.753 -0.106 0.138 RESID 45 (S): -0.883 -0.074 ----- 0.203 -0.296 0.282 RESID 46 (G): -0.532 ----- ----- 0.335 ----- 0.143 RESID 47 (L): 0.646 -0.140 ----- 0.973 1.049 0.832 RESID 48 (R): -0.280 -0.102 ----- 0.413 0.580 0.323 RESID 49 (A): 1.649 -0.118 ----- 0.227 -0.086 0.561 RESID 50 (T): -0.666 -0.397 ----- 1.635 0.017 -0.055 RESID 51 (L): -2.026 -0.361 ----- 0.620 1.218 -0.737 RESID 52 (S): 1.166 0.010 ----- 0.612 0.076 0.534 RESID 53 (N): -0.101 0.126 ----- -0.206 0.445 0.041 RESID 54 (L): 0.634 -0.105 ----- -0.119 0.972 -0.707 RESID 55 (G): 3.467 ----- ----- 1.340 ----- 0.131 RESID 56 (D): 3.035 -0.119 ----- 1.756 -0.581 0.681 RESID 57 (S): -0.867 -0.211 ----- 0.729 0.873 -0.150 RESID 58 (G): 2.968 ----- ----- 0.642 ----- 0.433 RESID 59 (M): 3.160 -0.414 ----- 1.899 0.184 0.343 RESID 60 (S): 8.244 -0.177 ----- 2.725 -2.434 0.804 RESID 61 (P): ----- -0.262 ----- 2.407 0.122 ----- RESID 62 (N): -3.688 -0.288 ----- 1.689 -1.984 -0.077 RESID 63 (E): -0.360 -0.391 ----- 1.243 8.673 -0.095 RESID 64 (A): -1.585 0.021 ----- -0.597 -0.202 0.841 RESID 65 (K): -1.618 -0.371 ----- 1.693 0.694 -0.788 RESID 66 (V): -2.337 -0.423 ----- 2.887 -0.452 -0.215 RESID 67 (E): 0.917 -0.093 ----- -1.533 3.120 -0.102 RESID 68 (V): 3.095 -0.352 ----- 1.523 -0.627 0.388 RESID 69 (L): -1.678 -0.068 ----- 0.945 0.687 -0.275 RESID 70 (L): -0.282 0.013 ----- 0.094 0.414 0.677 RESID 71 (E): 3.426 -0.261 ----- 1.718 7.800 1.193 RESID 72 (A): 0.846 -0.107 ----- 0.609 -0.709 0.942 RESID 73 (L): -0.117 -0.112 ----- 0.770 0.323 0.950 RESID 74 (T): 0.071 -0.338 ----- 1.721 -0.518 0.065 RESID 75 (A): 0.220 -0.634 ----- 0.651 1.004 0.952 RESID 76 (A): -2.172 -0.248 ----- 1.056 -0.430 0.965 RESID 77 (L): -1.886 0.043 ----- 0.369 -1.096 -0.527 RESID 78 (Q): 3.765 -0.241 ----- 0.317 4.066 0.864 RESID 79 (L): -0.817 -0.125 ----- 0.166 0.371 0.654 RESID 80 (L): 2.122 -0.194 ----- 1.160 2.415 -0.194 RESID 81 (S): 0.170 -0.320 ----- 1.083 0.574 0.036 RESID 82 (S): -1.064 0.045 ----- -0.177 0.452 -0.738 RESID 83 (S): 0.949 0.176 ----- 1.223 -0.119 -0.411 RESID 84 (T): 3.132 0.118 ----- -0.291 0.451 0.207 RESID 85 (L): 11.064 0.179 ----- 1.014 2.015 1.180 RESID 86 (G): 5.253 ----- ----- -1.820 ----- -0.948 RESID 87 (A): 0.156 -0.193 ----- -0.145 -0.404 0.527 RESID 88 (V): 4.542 -0.477 ----- 0.284 -0.163 0.121 RESID 89 (D): 7.828 0.372 ----- -2.173 0.919 0.128 RESID 90 (T): 6.643 -0.156 ----- -0.294 -0.237 0.239 RESID 91 (T): -1.777 -0.106 ----- 0.412 0.310 0.379 RESID 92 (S): -2.641 0.043 ----- -0.047 0.891 0.019 RESID 93 (I): -0.975 0.045 ----- -0.004 0.947 0.084 RESID 94 (G): 1.147 ----- ----- -0.137 ----- 0.172 RESID 95 (L): 0.905 0.138 ----- 0.301 -0.290 -0.061 RESID 96 (T): 3.281 -0.074 ----- -0.837 -0.588 -0.089 RESID 97 (S): 0.510 -0.019 ----- 0.739 -0.119 0.258 RESID 98 (N): 2.327 -0.252 ----- 1.387 0.201 0.215 RESID 99 (S): 0.538 -0.108 ----- 0.466 -0.288 0.229 RESID 100 (V): 2.417 -0.344 ----- 0.758 0.178 0.070 RESID 101 (S): -2.974 -0.257 ----- 0.411 0.411 0.461 RESID 102 (K): -2.129 -0.094 ----- 0.570 0.715 0.263 RESID 103 (A): -1.950 0.255 ----- -0.305 2.346 -0.230 RESID 104 (V): -2.464 -0.123 ----- 0.358 -0.776 0.427 RESID 105 (A): 1.428 -0.328 ----- 0.931 0.136 0.605 RESID 106 (Q): -4.849 -0.091 ----- 0.110 6.340 0.021 RESID 107 (A): -3.024 -0.092 ----- 0.359 3.143 0.451 RESID 108 (L): -5.086 0.217 ----- -1.550 0.268 0.358 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 104 Average Difference: -0.654 +/- 3.085 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 115 Average Difference: 0.072 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 107 Average Difference: -0.486 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 1.693 ppm Count: 98 Average Difference: -0.572 +/- 1.601 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 104 Average Difference: -0.201 +/- 0.461 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.112 117.112 116.881 0.231 RESID 2 (S): HA 4.500 4.500 4.028 0.472 RESID 2 (S): CA 58.547 58.547 57.968 0.579 RESID 2 (S): CB 63.820 63.820 64.045 -0.225 RESID 2 (S): H 8.748 8.748 8.166 0.582 RESID 3 (F): N 123.783 123.783 122.327 1.456 RESID 3 (F): HA 4.221 4.221 4.487 -0.266 RESID 3 (F): CA 61.091 61.091 58.856 2.235 RESID 3 (F): CB 38.867 38.867 38.582 0.285 RESID 3 (F): H 8.398 8.398 8.509 -0.111 RESID 4 (G): N 106.435 106.435 108.247 -1.812 RESID 4 (G): CA 47.219 47.219 46.832 0.387 RESID 4 (G): H 8.699 8.699 8.340 0.359 RESID 5 (L): N 121.041 121.041 119.465 1.576 RESID 5 (L): HA 4.131 4.131 4.275 -0.144 RESID 5 (L): CA 57.606 57.606 57.359 0.247 RESID 5 (L): CB 41.791 41.791 41.609 0.182 RESID 5 (L): H 7.590 7.590 7.350 0.240 RESID 6 (V): N 118.980 118.980 115.302 3.678 RESID 6 (V): HA 3.701 3.701 3.821 -0.120 RESID 6 (V): CA 65.768 65.768 65.570 0.198 RESID 6 (V): CB 32.323 32.323 31.480 0.843 RESID 6 (V): H 7.630 7.630 7.593 0.037 RESID 7 (L): N 120.127 120.127 116.964 3.163 RESID 7 (L): HA 4.260 4.260 4.220 0.040 RESID 7 (L): CA 57.071 57.071 56.413 0.658 RESID 7 (L): CB 41.791 41.791 41.403 0.389 RESID 7 (L): H 8.171 8.171 7.465 0.706 RESID 8 (N): N 114.592 114.592 115.896 -1.304 RESID 8 (N): HA 4.824 4.824 4.732 0.092 RESID 8 (N): CA 52.723 52.723 53.377 -0.654 RESID 8 (N): CB 39.341 39.341 39.525 -0.184 RESID 8 (N): H 7.602 7.602 7.562 0.040 RESID 9 (S): N 116.029 116.029 116.692 -0.663 RESID 9 (S): HA 4.690 4.690 4.599 0.091 RESID 9 (S): CA 56.675 56.675 57.251 -0.576 RESID 9 (S): CB 64.210 64.210 63.715 0.495 RESID 9 (S): H 7.186 7.186 7.752 -0.566 RESID 10 (P): HA 4.439 4.439 4.460 -0.021 RESID 10 (P): CA 64.707 64.707 64.397 0.310 RESID 10 (P): CB 32.044 32.044 32.052 -0.008 RESID 11 (N): N 114.702 114.702 113.543 1.159 RESID 11 (N): HA 5.059 5.059 4.834 0.225 RESID 11 (N): CA 52.766 52.766 51.938 0.828 RESID 11 (N): CB 40.287 40.287 38.167 2.120 RESID 11 (N): H 8.150 8.150 7.864 0.286 RESID 12 (G): N 122.938 122.938 109.925 13.013 RESID 12 (G): CA 44.121 44.121 46.026 -1.905 RESID 12 (G): H 7.324 7.324 7.717 -0.393 RESID 13 (L): N 124.662 124.662 118.586 6.076 RESID 13 (L): HA 3.729 3.729 4.680 -0.951 RESID 13 (L): CA 58.020 58.020 54.640 3.380 RESID 13 (L): CB 43.685 43.685 42.472 1.213 RESID 13 (L): H 9.253 9.253 8.282 0.971 RESID 14 (R): N 113.071 113.071 118.836 -5.765 RESID 14 (R): HA 4.288 4.288 4.178 0.110 RESID 14 (R): CA 56.390 56.390 57.211 -0.821 RESID 14 (R): CB 30.039 30.039 30.299 -0.260 RESID 14 (R): H 8.168 8.168 8.132 0.036 RESID 15 (S): N 118.055 118.055 113.459 4.596 RESID 15 (S): HA 4.690 4.690 4.654 0.036 RESID 15 (S): CA 57.520 57.520 57.531 -0.011 RESID 15 (S): CB 65.463 65.463 64.299 1.165 RESID 15 (S): H 8.264 8.264 7.745 0.519 RESID 16 (P): HA 4.377 4.377 4.316 0.061 RESID 16 (P): CA 65.354 65.354 64.972 0.382 RESID 16 (P): CB 31.766 31.766 31.945 -0.179 RESID 17 (Q): N 117.374 117.374 116.744 0.630 RESID 17 (Q): HA 4.115 4.115 3.982 0.133 RESID 17 (Q): CA 59.271 59.271 58.783 0.487 RESID 17 (Q): CB 27.894 27.894 27.180 0.714 RESID 17 (Q): H 8.661 8.661 8.807 -0.146 RESID 18 (A): N 122.904 122.904 122.803 0.101 RESID 18 (A): HA 3.869 3.869 4.110 -0.241 RESID 18 (A): CA 55.389 55.389 54.620 0.769 RESID 18 (A): CB 19.317 19.317 18.209 1.108 RESID 18 (A): H 7.785 7.785 7.520 0.265 RESID 19 (K): N 116.947 116.947 119.213 -2.266 RESID 19 (K): HA 3.752 3.752 4.005 -0.253 RESID 19 (K): CA 60.730 60.730 59.291 1.439 RESID 19 (K): CB 31.599 31.599 32.254 -0.655 RESID 19 (K): H 7.410 7.410 7.489 -0.079 RESID 20 (A): N 119.887 119.887 121.749 -1.862 RESID 20 (A): HA 4.171 4.171 4.028 0.143 RESID 20 (A): CA 55.009 55.009 55.016 -0.007 RESID 20 (A): CB 18.287 18.287 18.445 -0.158 RESID 20 (A): H 7.362 7.362 7.613 -0.251 RESID 21 (R): N 118.182 118.182 118.955 -0.773 RESID 21 (R): HA 4.048 4.048 4.030 0.018 RESID 21 (R): CA 60.592 60.592 59.191 1.401 RESID 21 (R): CB 32.016 32.016 30.232 1.784 RESID 21 (R): H 7.502 7.502 7.568 -0.066 RESID 22 (I): N 122.484 122.484 119.965 2.519 RESID 22 (I): HA 3.545 3.545 3.654 -0.109 RESID 22 (I): CA 66.010 66.010 65.182 0.828 RESID 22 (I): CB 38.004 38.004 37.583 0.421 RESID 22 (I): H 9.258 9.258 8.051 1.207 RESID 23 (N): N 119.721 119.721 119.171 0.550 RESID 23 (N): HA 4.277 4.277 4.321 -0.044 RESID 23 (N): CA 57.158 57.158 56.771 0.387 RESID 23 (N): CB 38.951 38.951 38.387 0.564 RESID 23 (N): H 8.395 8.395 7.926 0.469 RESID 24 (N): N 117.554 117.554 118.385 -0.831 RESID 24 (N): HA 4.495 4.495 4.484 0.011 RESID 24 (N): CA 56.459 56.459 55.850 0.609 RESID 24 (N): CB 37.954 37.954 38.201 -0.247 RESID 24 (N): H 8.002 8.002 7.663 0.339 RESID 25 (L): N 123.367 123.367 121.805 1.562 RESID 25 (L): HA 4.154 4.154 4.008 0.146 RESID 25 (L): CA 57.917 57.917 58.087 -0.170 RESID 25 (L): CB 42.933 42.933 41.717 1.216 RESID 25 (L): H 8.235 8.235 7.470 0.765 RESID 26 (A): N 123.137 123.137 120.544 2.593 RESID 26 (A): HA 3.869 3.869 4.214 -0.345 RESID 26 (A): CA 55.708 55.708 54.735 0.973 RESID 26 (A): CB 16.950 16.950 18.272 -1.322 RESID 26 (A): H 9.068 9.068 8.380 0.688 RESID 27 (S): N 113.809 113.809 113.894 -0.085 RESID 27 (S): HA 4.182 4.182 4.418 -0.236 RESID 27 (S): CA 62.075 62.075 60.118 1.957 RESID 27 (S): CB 62.929 62.929 63.809 -0.879 RESID 27 (S): H 8.004 8.004 7.343 0.661 RESID 28 (A): N 124.782 124.782 125.789 -1.007 RESID 28 (A): HA 4.204 4.204 4.143 0.061 RESID 28 (A): CA 55.260 55.260 55.133 0.127 RESID 28 (A): CB 17.702 17.702 18.303 -0.601 RESID 28 (A): H 7.970 7.970 7.984 -0.014 RESID 29 (L): N 117.907 117.907 117.584 0.323 RESID 29 (L): HA 3.824 3.824 3.962 -0.138 RESID 29 (L): CA 57.995 57.995 58.224 -0.229 RESID 29 (L): CB 42.526 42.526 41.397 1.129 RESID 29 (L): H 8.960 8.960 8.769 0.191 RESID 30 (S): N 112.859 112.859 112.756 0.103 RESID 30 (S): HA 4.076 4.076 4.138 -0.062 RESID 30 (S): CA 61.998 61.998 61.040 0.958 RESID 30 (S): CB 63.012 63.012 62.991 0.021 RESID 30 (S): H 7.951 7.951 8.030 -0.079 RESID 31 (T): N 109.820 109.820 115.099 -5.279 RESID 31 (T): HA 4.472 4.472 4.295 0.177 RESID 31 (T): CA 62.731 62.731 64.392 -1.661 RESID 31 (T): CB 69.362 69.362 69.281 0.081 RESID 31 (T): H 7.164 7.164 7.519 -0.355 RESID 32 (A): N 122.926 122.926 123.099 -0.173 RESID 32 (A): HA 4.427 4.427 4.349 0.078 RESID 32 (A): CA 53.085 53.085 53.610 -0.525 RESID 32 (A): CB 20.626 20.626 19.755 0.871 RESID 32 (A): H 7.997 7.997 7.848 0.149 RESID 33 (V): N 116.339 116.339 118.147 -1.808 RESID 33 (V): HA 4.461 4.461 4.164 0.297 RESID 33 (V): CA 61.601 61.601 63.105 -1.504 RESID 33 (V): CB 32.629 32.629 31.967 0.662 RESID 33 (V): H 7.550 7.550 8.098 -0.548 RESID 34 (G): N 113.114 113.114 113.717 -0.603 RESID 34 (G): CA 45.269 45.269 45.817 -0.548 RESID 34 (G): H 7.886 7.886 8.563 -0.677 RESID 35 (R): N 120.709 120.709 120.490 0.219 RESID 35 (R): HA 4.383 4.383 4.323 0.060 RESID 35 (R): CA 57.900 57.900 56.930 0.970 RESID 35 (R): CB 29.872 29.872 29.825 0.047 RESID 35 (R): H 8.773 8.773 8.565 0.208 RESID 36 (N): N 114.578 114.578 116.733 -2.155 RESID 36 (N): HA 4.824 4.824 4.732 0.092 RESID 36 (N): CA 53.094 53.094 52.315 0.779 RESID 36 (N): CB 38.617 38.617 38.302 0.315 RESID 36 (N): H 8.628 8.628 8.001 0.627 RESID 37 (G): N 108.462 108.462 109.956 -1.494 RESID 37 (G): CA 44.717 44.717 45.812 -1.095 RESID 37 (G): H 7.880 7.880 8.008 -0.128 RESID 38 (V): N 121.761 121.761 120.188 1.573 RESID 38 (V): HA 4.377 4.377 4.268 0.109 RESID 38 (V): CA 61.066 61.066 61.362 -0.296 RESID 38 (V): CB 33.771 33.771 33.940 -0.169 RESID 38 (V): H 8.565 8.565 7.756 0.809 RESID 39 (D): N 127.585 127.585 127.943 -0.358 RESID 39 (D): HA 4.651 4.651 4.869 -0.218 RESID 39 (D): CA 53.845 53.845 53.023 0.822 RESID 39 (D): CB 41.429 41.429 40.607 0.822 RESID 39 (D): H 9.007 9.007 8.542 0.465 RESID 40 (V): N 129.021 129.021 126.687 2.334 RESID 40 (V): HA 3.495 3.495 3.687 -0.192 RESID 40 (V): CA 67.399 67.399 64.971 2.429 RESID 40 (V): CB 32.351 32.351 31.456 0.895 RESID 40 (V): H 8.632 8.632 8.650 -0.018 RESID 41 (N): N 122.301 122.301 118.327 3.974 RESID 41 (N): HA 4.450 4.450 4.357 0.093 RESID 41 (N): CA 57.011 57.011 56.768 0.243 RESID 41 (N): CB 37.837 37.837 38.474 -0.637 RESID 41 (N): H 8.673 8.673 7.991 0.682 RESID 42 (A): N 124.313 124.313 122.157 2.156 RESID 42 (A): HA 4.198 4.198 4.214 -0.016 RESID 42 (A): CA 54.871 54.871 54.520 0.351 RESID 42 (A): CB 18.677 18.677 18.596 0.081 RESID 42 (A): H 8.420 8.420 7.632 0.788 RESID 43 (F): N 119.198 119.198 119.491 -0.293 RESID 43 (F): HA 4.483 4.483 4.136 0.347 RESID 43 (F): CA 58.167 58.167 61.596 -3.429 RESID 43 (F): CB 39.174 39.174 39.131 0.043 RESID 43 (F): H 8.611 8.611 8.748 -0.137 RESID 44 (T): N 116.700 116.700 114.346 2.354 RESID 44 (T): HA 4.349 4.349 4.082 0.268 RESID 44 (T): CA 68.443 68.443 65.965 2.478 RESID 44 (T): CB 68.248 68.248 68.543 -0.295 RESID 44 (T): H 8.881 8.881 8.902 -0.021 RESID 45 (S): N 116.018 116.018 116.232 -0.214 RESID 45 (S): HA 4.117 4.117 4.212 -0.095 RESID 45 (S): CA 62.507 62.507 62.243 0.264 RESID 45 (S): CB 62.706 62.706 63.010 -0.304 RESID 45 (S): H 8.020 8.020 7.767 0.253 RESID 46 (G): N 108.460 108.460 109.148 -0.688 RESID 46 (G): CA 47.106 47.106 46.645 0.461 RESID 46 (G): H 7.871 7.871 7.451 0.420 RESID 47 (L): N 123.148 123.148 122.376 0.772 RESID 47 (L): HA 3.830 3.830 3.841 -0.011 RESID 47 (L): CA 58.340 58.340 57.617 0.723 RESID 47 (L): CB 42.432 42.432 41.527 0.905 RESID 47 (L): H 8.221 8.221 7.415 0.806 RESID 48 (R): N 118.694 118.694 119.170 -0.476 RESID 48 (R): HA 3.847 3.847 4.002 -0.155 RESID 48 (R): CA 60.238 60.238 59.877 0.361 RESID 48 (R): CB 30.345 30.345 29.775 0.570 RESID 48 (R): H 8.646 8.646 8.125 0.521 RESID 49 (A): N 122.114 122.114 120.566 1.548 RESID 49 (A): HA 4.159 4.159 4.238 -0.079 RESID 49 (A): CA 55.208 55.208 54.837 0.371 RESID 49 (A): CB 18.092 18.092 18.159 -0.067 RESID 49 (A): H 8.078 8.078 7.523 0.555 RESID 50 (T): N 115.708 115.708 116.598 -0.890 RESID 50 (T): HA 3.696 3.696 3.990 -0.294 RESID 50 (T): CA 67.692 67.692 67.287 0.405 RESID 50 (T): CB 68.599 68.599 68.906 -0.307 RESID 50 (T): H 7.577 7.577 7.969 -0.392 RESID 51 (L): N 121.108 121.108 122.626 -1.518 RESID 51 (L): HA 3.791 3.791 4.127 -0.336 RESID 51 (L): CA 58.253 58.253 57.734 0.519 RESID 51 (L): CB 41.986 41.986 40.797 1.188 RESID 51 (L): H 8.014 8.014 8.778 -0.764 RESID 52 (S): N 115.122 115.122 114.094 1.028 RESID 52 (S): HA 4.154 4.154 4.076 0.078 RESID 52 (S): CA 61.765 61.765 61.459 0.306 RESID 52 (S): CB 62.901 62.901 62.937 -0.036 RESID 52 (S): H 8.442 8.442 7.823 0.619 RESID 53 (N): N 119.438 119.438 119.775 -0.337 RESID 53 (N): HA 4.640 4.640 4.514 0.126 RESID 53 (N): CA 55.993 55.993 56.121 -0.128 RESID 53 (N): CB 39.508 39.508 38.830 0.678 RESID 53 (N): H 7.705 7.705 7.824 -0.119 RESID 54 (L): N 120.042 120.042 120.225 -0.183 RESID 54 (L): HA 4.193 4.193 4.280 -0.087 RESID 54 (L): CA 57.115 57.115 57.101 0.014 RESID 54 (L): CB 42.989 42.989 42.215 0.773 RESID 54 (L): H 7.811 7.811 8.596 -0.785 RESID 55 (G): N 109.450 109.450 106.035 3.415 RESID 55 (G): CA 47.676 47.676 46.391 1.285 RESID 55 (G): H 8.074 8.074 8.092 -0.018 RESID 56 (D): N 121.016 121.016 118.227 2.789 RESID 56 (D): HA 4.757 4.757 4.808 -0.051 RESID 56 (D): CA 54.811 54.811 53.888 0.923 RESID 56 (D): CB 40.538 40.538 41.440 -0.902 RESID 56 (D): H 8.144 8.144 7.348 0.796 RESID 57 (S): N 113.978 113.978 114.642 -0.664 RESID 57 (S): HA 4.305 4.305 4.477 -0.172 RESID 57 (S): CA 60.031 60.031 59.603 0.428 RESID 57 (S): CB 65.212 65.212 64.338 0.874 RESID 57 (S): H 7.742 7.742 7.847 -0.105 RESID 58 (G): N 110.315 110.315 108.179 2.136 RESID 58 (G): CA 45.690 45.690 44.714 0.976 RESID 58 (G): H 8.306 8.306 7.969 0.337 RESID 59 (M): N 120.024 120.024 117.529 2.495 RESID 59 (M): HA 4.416 4.416 4.872 -0.456 RESID 59 (M): CA 56.597 56.597 54.855 1.742 RESID 59 (M): CB 34.328 34.328 34.585 -0.257 RESID 59 (M): H 7.686 7.686 7.391 0.295 RESID 60 (S): N 122.795 122.795 113.046 9.749 RESID 60 (S): HA 4.601 4.601 4.877 -0.276 RESID 60 (S): CA 57.598 57.598 56.050 1.548 RESID 60 (S): CB 62.511 62.511 64.314 -1.803 RESID 60 (S): H 9.088 9.088 8.300 0.788 RESID 61 (P): HA 4.215 4.215 4.459 -0.244 RESID 61 (P): CA 66.622 66.622 64.843 1.779 RESID 61 (P): CB 31.961 31.961 32.141 -0.180 RESID 62 (N): N 113.170 113.170 115.654 -2.484 RESID 62 (N): HA 4.377 4.377 4.684 -0.307 RESID 62 (N): CA 56.416 56.416 55.165 1.251 RESID 62 (N): CB 38.004 38.004 38.750 -0.746 RESID 62 (N): H 8.389 8.389 8.235 0.154 RESID 63 (E): N 120.222 120.222 119.820 0.402 RESID 63 (E): HA 3.752 3.752 4.088 -0.336 RESID 63 (E): CA 59.668 59.668 59.027 0.641 RESID 63 (E): CB 37.837 37.837 29.102 8.735 RESID 63 (E): H 7.428 7.428 8.530 -1.102 RESID 64 (A): N 120.568 120.568 121.829 -1.261 RESID 64 (A): HA 4.076 4.076 4.089 -0.013 RESID 64 (A): CA 54.820 54.820 55.326 -0.506 RESID 64 (A): CB 18.342 18.342 18.460 -0.119 RESID 64 (A): H 8.640 8.640 7.920 0.720 RESID 65 (K): N 115.104 115.104 117.118 -2.014 RESID 65 (K): HA 3.623 3.623 4.063 -0.440 RESID 65 (K): CA 60.876 60.876 58.858 2.018 RESID 65 (K): CB 32.852 32.852 32.152 0.700 RESID 65 (K): H 7.472 7.472 7.530 -0.058 RESID 66 (V): N 116.911 116.911 119.953 -3.042 RESID 66 (V): HA 3.551 3.551 3.976 -0.425 RESID 66 (V): CA 67.304 67.304 64.734 2.570 RESID 66 (V): CB 31.543 31.543 31.952 -0.409 RESID 66 (V): H 7.045 7.045 7.298 -0.253 RESID 67 (E): N 120.755 120.755 120.014 0.741 RESID 67 (E): HA 4.042 4.042 4.053 -0.011 RESID 67 (E): CA 58.409 58.409 59.898 -1.489 RESID 67 (E): CB 32.935 32.935 29.861 3.074 RESID 67 (E): H 8.439 8.439 8.486 -0.047 RESID 68 (V): N 119.280 119.280 115.452 3.828 RESID 68 (V): HA 3.355 3.355 3.701 -0.346 RESID 68 (V): CA 67.433 67.433 65.882 1.551 RESID 68 (V): CB 30.652 30.652 31.336 -0.684 RESID 68 (V): H 8.473 8.473 7.883 0.590 RESID 69 (L): N 117.578 117.578 119.485 -1.907 RESID 69 (L): HA 3.958 3.958 3.993 -0.035 RESID 69 (L): CA 58.357 58.357 57.470 0.887 RESID 69 (L): CB 42.098 42.098 41.421 0.677 RESID 69 (L): H 7.292 7.292 7.470 -0.178 RESID 70 (L): N 118.482 118.482 118.860 -0.378 RESID 70 (L): HA 3.981 3.981 3.963 0.018 RESID 70 (L): CA 58.374 58.374 57.832 0.542 RESID 70 (L): CB 42.181 42.181 41.951 0.230 RESID 70 (L): H 8.237 8.237 7.545 0.692 RESID 71 (E): N 123.582 123.582 119.807 3.775 RESID 71 (E): HA 3.724 3.724 3.943 -0.219 RESID 71 (E): CA 61.083 61.083 59.764 1.319 RESID 71 (E): CB 37.308 37.308 29.588 7.720 RESID 71 (E): H 8.915 8.915 7.769 1.146 RESID 72 (A): N 123.321 123.321 121.596 1.725 RESID 72 (A): HA 4.064 4.064 3.987 0.077 RESID 72 (A): CA 55.700 55.700 55.050 0.650 RESID 72 (A): CB 17.841 17.841 18.523 -0.682 RESID 72 (A): H 8.994 8.994 8.138 0.856 RESID 73 (L): N 118.574 118.574 118.932 -0.358 RESID 73 (L): HA 3.958 3.958 4.062 -0.104 RESID 73 (L): CA 58.236 58.236 57.490 0.746 RESID 73 (L): CB 42.348 42.348 41.977 0.371 RESID 73 (L): H 8.544 8.544 7.486 1.058 RESID 74 (T): N 115.785 115.785 115.519 0.266 RESID 74 (T): HA 3.578 3.578 3.903 -0.325 RESID 74 (T): CA 68.727 68.727 67.010 1.717 RESID 74 (T): CB 67.691 67.691 68.200 -0.509 RESID 74 (T): H 8.137 8.137 8.115 0.022 RESID 75 (A): N 123.543 123.543 123.192 0.351 RESID 75 (A): HA 3.696 3.696 4.362 -0.666 RESID 75 (A): CA 55.562 55.562 54.829 0.733 RESID 75 (A): CB 19.373 19.373 18.297 1.077 RESID 75 (A): H 8.585 8.585 7.580 1.005 RESID 76 (A): N 118.729 118.729 121.072 -2.343 RESID 76 (A): HA 3.774 3.774 4.048 -0.274 RESID 76 (A): CA 55.441 55.441 54.412 1.029 RESID 76 (A): CB 18.148 18.148 18.637 -0.488 RESID 76 (A): H 8.199 8.199 7.225 0.974 RESID 77 (L): N 117.321 117.321 119.436 -2.115 RESID 77 (L): HA 3.875 3.875 3.818 0.057 RESID 77 (L): CA 58.202 58.202 57.919 0.283 RESID 77 (L): CB 40.622 40.622 41.703 -1.081 RESID 77 (L): H 8.265 8.265 8.740 -0.475 RESID 78 (Q): N 121.687 121.687 117.816 3.871 RESID 78 (Q): HA 3.813 3.813 4.012 -0.199 RESID 78 (Q): CA 58.633 58.633 58.410 0.223 RESID 78 (Q): CB 32.439 32.439 28.300 4.139 RESID 78 (Q): H 8.776 8.776 7.958 0.818 RESID 79 (L): N 120.042 120.042 120.758 -0.716 RESID 79 (L): HA 4.008 4.008 4.163 -0.155 RESID 79 (L): CA 57.736 57.736 57.413 0.323 RESID 79 (L): CB 42.543 42.543 42.213 0.330 RESID 79 (L): H 7.990 7.990 7.333 0.657 RESID 80 (L): N 122.157 122.157 120.284 1.873 RESID 80 (L): HA 3.824 3.824 4.012 -0.188 RESID 80 (L): CA 58.089 58.089 57.141 0.948 RESID 80 (L): CB 42.404 42.404 39.966 2.438 RESID 80 (L): H 8.454 8.454 8.483 -0.029 RESID 81 (S): N 114.179 114.179 114.373 -0.194 RESID 81 (S): HA 3.897 3.897 4.258 -0.361 RESID 81 (S): CA 61.756 61.756 60.564 1.192 RESID 81 (S): CB 63.486 63.486 62.918 0.568 RESID 81 (S): H 8.006 8.006 7.913 0.093 RESID 82 (S): N 113.392 113.392 114.629 -1.237 RESID 82 (S): HA 4.718 4.718 4.702 0.016 RESID 82 (S): CA 57.718 57.718 57.578 0.140 RESID 82 (S): CB 64.377 64.377 64.348 0.029 RESID 82 (S): H 7.160 7.160 7.924 -0.764 RESID 83 (S): N 117.607 117.607 118.508 -0.901 RESID 83 (S): HA 4.885 4.885 4.634 0.251 RESID 83 (S): CA 59.263 59.263 57.799 1.464 RESID 83 (S): CB 65.352 65.352 64.898 0.454 RESID 83 (S): H 7.369 7.369 7.713 -0.344 RESID 84 (T): N 117.656 117.656 114.435 3.221 RESID 84 (T): HA 4.545 4.545 4.445 0.100 RESID 84 (T): CA 62.006 62.006 62.260 -0.254 RESID 84 (T): CB 69.724 69.724 69.339 0.385 RESID 84 (T): H 8.488 8.488 8.304 0.184 RESID 85 (L): N 130.429 130.429 119.748 10.681 RESID 85 (L): HA 4.288 4.288 4.121 0.167 RESID 85 (L): CA 56.295 56.295 55.252 1.043 RESID 85 (L): CB 42.390 42.390 40.385 2.006 RESID 85 (L): H 8.878 8.878 7.708 1.170 RESID 86 (G): N 112.150 112.150 107.050 5.100 RESID 86 (G): CA 43.802 43.802 45.622 -1.820 RESID 86 (G): H 7.901 7.901 8.885 -0.984 RESID 87 (A): N 122.559 122.559 122.436 0.123 RESID 87 (A): HA 4.284 4.284 4.491 -0.207 RESID 87 (A): CA 51.955 51.955 52.118 -0.163 RESID 87 (A): CB 19.345 19.345 19.707 -0.362 RESID 87 (A): H 8.113 8.113 7.606 0.507 RESID 88 (V): N 122.375 122.375 117.916 4.459 RESID 88 (V): HA 3.807 3.807 4.285 -0.478 RESID 88 (V): CA 62.964 62.964 62.700 0.264 RESID 88 (V): CB 32.629 32.629 32.798 -0.169 RESID 88 (V): H 8.447 8.447 8.313 0.134 RESID 89 (D): N 127.408 127.408 119.698 7.710 RESID 89 (D): HA 4.858 4.858 4.481 0.377 RESID 89 (D): CA 52.602 52.602 54.758 -2.156 RESID 89 (D): CB 40.817 40.817 39.835 0.982 RESID 89 (D): H 8.570 8.570 8.451 0.119 RESID 90 (T): N 116.481 116.481 109.706 6.775 RESID 90 (T): HA 3.953 3.953 4.106 -0.153 RESID 90 (T): CA 63.879 63.879 64.111 -0.232 RESID 90 (T): CB 68.833 68.833 69.093 -0.260 RESID 90 (T): H 8.539 8.539 8.312 0.227 RESID 91 (T): N 114.681 114.681 114.691 -0.010 RESID 91 (T): HA 4.182 4.182 4.271 -0.089 RESID 91 (T): CA 64.750 64.750 64.106 0.644 RESID 91 (T): CB 69.055 69.055 68.712 0.343 RESID 91 (T): H 8.335 8.335 7.921 0.414 RESID 92 (S): N 114.236 114.236 117.234 -2.998 RESID 92 (S): HA 4.668 4.668 4.587 0.081 RESID 92 (S): CA 58.460 58.460 58.612 -0.152 RESID 92 (S): CB 64.433 64.433 63.405 1.028 RESID 92 (S): H 7.642 7.642 7.599 0.043 RESID 93 (I): N 122.128 122.128 123.159 -1.031 RESID 93 (I): HA 3.813 3.813 3.741 0.072 RESID 93 (I): CA 65.130 65.130 64.916 0.214 RESID 93 (I): CB 38.199 38.199 37.162 1.037 RESID 93 (I): H 7.276 7.276 7.151 0.125 RESID 94 (G): N 108.426 108.426 107.058 1.368 RESID 94 (G): CA 46.999 46.999 47.147 -0.148 RESID 94 (G): H 8.756 8.756 8.579 0.177 RESID 95 (L): N 123.674 123.674 122.486 1.188 RESID 95 (L): HA 4.282 4.282 4.128 0.154 RESID 95 (L): CA 58.029 58.029 57.586 0.443 RESID 95 (L): CB 41.262 41.262 41.789 -0.527 RESID 95 (L): H 7.568 7.568 7.483 0.085 RESID 96 (T): N 119.717 119.717 117.276 2.441 RESID 96 (T): HA 3.837 3.837 3.850 -0.013 RESID 96 (T): CA 66.683 66.683 67.388 -0.705 RESID 96 (T): CB 67.969 67.969 68.415 -0.446 RESID 96 (T): H 8.430 8.430 8.679 -0.249 RESID 97 (S): N 117.285 117.285 116.627 0.658 RESID 97 (S): HA 4.094 4.094 4.096 -0.002 RESID 97 (S): CA 62.507 62.507 62.293 0.214 RESID 97 (S): CB 62.845 62.845 63.030 -0.185 RESID 97 (S): H 9.000 9.000 8.666 0.334 RESID 98 (N): N 121.846 121.846 118.967 2.879 RESID 98 (N): HA 4.388 4.388 4.552 -0.164 RESID 98 (N): CA 56.882 56.882 55.554 1.328 RESID 98 (N): CB 38.834 38.834 38.572 0.262 RESID 98 (N): H 7.939 7.939 7.654 0.285 RESID 99 (S): N 117.585 117.585 116.932 0.653 RESID 99 (S): HA 4.204 4.204 4.183 0.022 RESID 99 (S): CA 62.886 62.886 61.827 1.059 RESID 99 (S): CB 62.984 62.984 63.113 -0.129 RESID 99 (S): H 8.370 8.370 8.098 0.272 RESID 100 (V): N 121.524 121.524 119.354 2.170 RESID 100 (V): HA 3.551 3.551 3.214 0.337 RESID 100 (V): CA 67.951 67.951 65.596 2.356 RESID 100 (V): CB 31.654 31.654 29.941 1.713 RESID 100 (V): H 8.565 8.565 8.031 0.534 RESID 101 (S): N 113.005 113.005 116.448 -3.443 RESID 101 (S): HA 3.875 3.875 4.109 -0.234 RESID 101 (S): CA 62.326 62.326 61.844 0.481 RESID 101 (S): CB 63.263 63.263 62.778 0.485 RESID 101 (S): H 8.272 8.272 7.748 0.524 RESID 102 (K): N 119.357 119.357 121.402 -2.045 RESID 102 (K): HA 4.020 4.020 4.117 -0.097 RESID 102 (K): CA 59.599 59.599 58.996 0.603 RESID 102 (K): CB 33.143 33.143 32.443 0.700 RESID 102 (K): H 7.953 7.953 7.754 0.199 RESID 103 (A): N 120.882 120.882 122.892 -2.010 RESID 103 (A): HA 4.243 4.243 4.146 0.097 RESID 103 (A): CA 54.587 54.587 55.082 -0.495 RESID 103 (A): CB 20.626 20.626 18.628 1.998 RESID 103 (A): H 8.049 8.049 8.281 -0.232 RESID 104 (V): N 116.191 116.191 118.803 -2.612 RESID 104 (V): HA 3.249 3.249 3.652 -0.403 RESID 104 (V): CA 67.114 67.114 66.932 0.182 RESID 104 (V): CB 31.014 31.014 31.913 -0.898 RESID 104 (V): H 8.572 8.572 8.453 0.119 RESID 105 (A): N 121.884 121.884 120.457 1.427 RESID 105 (A): HA 3.891 3.891 4.322 -0.431 RESID 105 (A): CA 55.303 55.303 54.311 0.992 RESID 105 (A): CB 18.482 18.482 18.444 0.038 RESID 105 (A): H 8.347 8.347 7.805 0.542 RESID 106 (Q): N 113.657 113.657 118.764 -5.107 RESID 106 (Q): HA 4.031 4.031 4.180 -0.149 RESID 106 (Q): CA 58.348 58.348 58.196 0.152 RESID 106 (Q): CB 35.247 35.247 29.118 6.129 RESID 106 (Q): H 7.838 7.838 7.965 -0.127 RESID 107 (A): N 117.818 117.818 120.536 -2.718 RESID 107 (A): HA 4.254 4.254 4.390 -0.136 RESID 107 (A): CA 54.155 54.155 54.082 0.073 RESID 107 (A): CB 22.158 22.158 19.238 2.920 RESID 107 (A): H 8.145 8.145 8.062 0.083 RESID 108 (L): N 113.428 113.428 117.673 -4.245 RESID 108 (L): HA 4.422 4.422 4.302 0.120 RESID 108 (L): CA 54.405 54.405 55.371 -0.966 RESID 108 (L): CB 42.655 42.655 42.945 -0.290 RESID 108 (L): H 8.341 8.341 7.920 0.421 N HA C CA CB H RESID 3 (F): 1.456 -0.266 ----- 2.235 0.285 -0.111 RESID 4 (G): -1.812 ----- ----- 0.387 ----- 0.359 RESID 5 (L): 1.576 -0.144 ----- 0.247 0.182 0.240 RESID 6 (V): 3.678 -0.120 ----- 0.198 0.843 0.037 RESID 7 (L): 3.163 0.040 ----- 0.658 0.389 0.706 RESID 8 (N): -1.304 0.092 ----- -0.654 -0.184 0.040 RESID 9 (S): -0.663 0.091 ----- -0.576 0.495 -0.566 RESID 10 (P): ----- -0.021 ----- 0.310 -0.008 ----- RESID 11 (N): 1.159 0.225 ----- 0.828 2.120 0.286 RESID 12 (G): 13.013 ----- ----- -1.905 ----- -0.393 RESID 13 (L): 6.076 -0.951 ----- 3.380 1.213 0.971 RESID 14 (R): -5.765 0.110 ----- -0.821 -0.260 0.036 RESID 15 (S): 4.596 0.036 ----- -0.011 1.165 0.519 RESID 16 (P): ----- 0.061 ----- 0.382 -0.179 ----- RESID 17 (Q): 0.630 0.133 ----- 0.487 0.714 -0.146 RESID 18 (A): 0.101 -0.241 ----- 0.769 1.108 0.265 RESID 19 (K): -2.266 -0.253 ----- 1.439 -0.655 -0.079 RESID 20 (A): -1.862 0.143 ----- -0.007 -0.158 -0.251 RESID 21 (R): -0.773 0.018 ----- 1.401 1.784 -0.066 RESID 22 (I): 2.519 -0.109 ----- 0.828 0.421 1.207 RESID 23 (N): 0.550 -0.044 ----- 0.387 0.564 0.469 RESID 24 (N): -0.831 0.011 ----- 0.609 -0.247 0.339 RESID 25 (L): 1.562 0.146 ----- -0.170 1.216 0.765 RESID 26 (A): 2.593 -0.345 ----- 0.973 -1.322 0.688 RESID 27 (S): -0.085 -0.236 ----- 1.957 -0.879 0.661 RESID 28 (A): -1.007 0.061 ----- 0.127 -0.601 -0.014 RESID 29 (L): 0.323 -0.138 ----- -0.229 1.129 0.191 RESID 30 (S): 0.103 -0.062 ----- 0.958 0.021 -0.079 RESID 31 (T): -5.279 0.177 ----- -1.661 0.081 -0.355 RESID 32 (A): -0.173 0.078 ----- -0.525 0.871 0.149 RESID 33 (V): -1.808 0.297 ----- -1.504 0.662 -0.548 RESID 34 (G): -0.603 ----- ----- -0.548 ----- -0.677 RESID 35 (R): 0.219 0.060 ----- 0.970 0.047 0.208 RESID 36 (N): -2.155 0.092 ----- 0.779 0.315 0.627 RESID 37 (G): -1.494 ----- ----- -1.095 ----- -0.128 RESID 38 (V): 1.573 0.109 ----- -0.296 -0.169 0.809 RESID 39 (D): -0.358 -0.218 ----- 0.822 0.822 0.465 RESID 40 (V): 2.334 -0.192 ----- 2.429 0.895 -0.018 RESID 41 (N): 3.974 0.093 ----- 0.243 -0.637 0.682 RESID 42 (A): 2.156 -0.016 ----- 0.351 0.081 0.788 RESID 43 (F): -0.293 0.347 ----- -3.429 0.043 -0.137 RESID 44 (T): 2.354 0.268 ----- 2.478 -0.295 -0.021 RESID 45 (S): -0.214 -0.095 ----- 0.264 -0.304 0.253 RESID 46 (G): -0.688 ----- ----- 0.461 ----- 0.420 RESID 47 (L): 0.772 -0.011 ----- 0.723 0.905 0.806 RESID 48 (R): -0.476 -0.155 ----- 0.361 0.570 0.521 RESID 49 (A): 1.548 -0.079 ----- 0.371 -0.067 0.555 RESID 50 (T): -0.890 -0.294 ----- 0.405 -0.307 -0.392 RESID 51 (L): -1.518 -0.336 ----- 0.519 1.188 -0.764 RESID 52 (S): 1.028 0.078 ----- 0.306 -0.036 0.619 RESID 53 (N): -0.337 0.126 ----- -0.128 0.678 -0.119 RESID 54 (L): -0.183 -0.087 ----- 0.014 0.773 -0.785 RESID 55 (G): 3.415 ----- ----- 1.285 ----- -0.018 RESID 56 (D): 2.789 -0.051 ----- 0.923 -0.902 0.796 RESID 57 (S): -0.664 -0.172 ----- 0.428 0.874 -0.105 RESID 58 (G): 2.136 ----- ----- 0.976 ----- 0.337 RESID 59 (M): 2.495 -0.456 ----- 1.742 -0.257 0.295 RESID 60 (S): 9.749 -0.276 ----- 1.548 -1.803 0.788 RESID 61 (P): ----- -0.244 ----- 1.779 -0.180 ----- RESID 62 (N): -2.484 -0.307 ----- 1.251 -0.746 0.154 RESID 63 (E): 0.402 -0.336 ----- 0.641 8.735 -1.102 RESID 64 (A): -1.261 -0.013 ----- -0.506 -0.119 0.720 RESID 65 (K): -2.014 -0.440 ----- 2.018 0.700 -0.058 RESID 66 (V): -3.042 -0.425 ----- 2.570 -0.409 -0.253 RESID 67 (E): 0.741 -0.011 ----- -1.489 3.074 -0.047 RESID 68 (V): 3.828 -0.346 ----- 1.551 -0.684 0.590 RESID 69 (L): -1.907 -0.035 ----- 0.887 0.677 -0.178 RESID 70 (L): -0.378 0.018 ----- 0.542 0.230 0.692 RESID 71 (E): 3.775 -0.219 ----- 1.319 7.720 1.146 RESID 72 (A): 1.725 0.077 ----- 0.650 -0.682 0.856 RESID 73 (L): -0.358 -0.104 ----- 0.746 0.371 1.058 RESID 74 (T): 0.266 -0.325 ----- 1.717 -0.509 0.022 RESID 75 (A): 0.351 -0.666 ----- 0.733 1.077 1.005 RESID 76 (A): -2.343 -0.274 ----- 1.029 -0.488 0.974 RESID 77 (L): -2.115 0.057 ----- 0.283 -1.081 -0.475 RESID 78 (Q): 3.871 -0.199 ----- 0.223 4.139 0.818 RESID 79 (L): -0.716 -0.155 ----- 0.323 0.330 0.657 RESID 80 (L): 1.873 -0.188 ----- 0.948 2.438 -0.029 RESID 81 (S): -0.194 -0.361 ----- 1.192 0.568 0.093 RESID 82 (S): -1.237 0.016 ----- 0.140 0.029 -0.764 RESID 83 (S): -0.901 0.251 ----- 1.464 0.454 -0.344 RESID 84 (T): 3.221 0.100 ----- -0.254 0.385 0.184 RESID 85 (L): 10.681 0.167 ----- 1.043 2.006 1.170 RESID 86 (G): 5.100 ----- ----- -1.820 ----- -0.984 RESID 87 (A): 0.123 -0.207 ----- -0.163 -0.362 0.507 RESID 88 (V): 4.459 -0.478 ----- 0.264 -0.169 0.134 RESID 89 (D): 7.710 0.377 ----- -2.156 0.982 0.119 RESID 90 (T): 6.775 -0.153 ----- -0.232 -0.260 0.227 RESID 91 (T): -0.010 -0.089 ----- 0.644 0.343 0.414 RESID 92 (S): -2.998 0.081 ----- -0.152 1.028 0.043 RESID 93 (I): -1.031 0.072 ----- 0.214 1.037 0.125 RESID 94 (G): 1.368 ----- ----- -0.148 ----- 0.177 RESID 95 (L): 1.188 0.154 ----- 0.443 -0.527 0.085 RESID 96 (T): 2.441 -0.013 ----- -0.705 -0.446 -0.249 RESID 97 (S): 0.658 -0.002 ----- 0.214 -0.185 0.334 RESID 98 (N): 2.879 -0.164 ----- 1.328 0.262 0.285 RESID 99 (S): 0.653 0.022 ----- 1.059 -0.129 0.272 RESID 100 (V): 2.170 0.337 ----- 2.356 1.713 0.534 RESID 101 (S): -3.443 -0.234 ----- 0.481 0.485 0.524 RESID 102 (K): -2.045 -0.097 ----- 0.603 0.700 0.199 RESID 103 (A): -2.010 0.097 ----- -0.495 1.998 -0.232 RESID 104 (V): -2.612 -0.403 ----- 0.182 -0.898 0.119 RESID 105 (A): 1.427 -0.431 ----- 0.992 0.038 0.542 RESID 106 (Q): -5.107 -0.149 ----- 0.152 6.129 -0.127 RESID 107 (A): -2.718 -0.136 ----- 0.073 2.920 0.083 RESID 108 (L): -4.245 0.120 ----- -0.966 -0.290 0.421 DATA CS_STAT_INFO N RMS: 3.113 ppm Count: 104 Average Difference: -0.662 +/- 3.056 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 115 Average Difference: 0.063 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 107 Average Difference: -0.439 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 1.660 ppm Count: 98 Average Difference: -0.565 +/- 1.568 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 104 Average Difference: -0.213 +/- 0.482 ppm