For BMRB entry 18876: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.578 -0.278 RESID 4 (T): CA 61.960 61.960 62.365 -0.405 RESID 4 (T): CB 69.667 69.667 69.746 -0.079 RESID 5 (N): N 120.955 120.955 123.256 -2.301 RESID 5 (N): HA 4.703 4.703 4.625 0.078 RESID 5 (N): CA 53.451 53.451 53.581 -0.130 RESID 5 (N): CB 38.633 38.633 38.649 -0.016 RESID 5 (N): H 8.547 8.547 8.622 -0.075 RESID 6 (M): N 120.865 120.865 120.966 -0.101 RESID 6 (M): HA 4.508 4.508 4.401 0.107 RESID 6 (M): CA 55.464 55.464 55.574 -0.110 RESID 6 (M): CB 32.690 32.690 32.179 0.511 RESID 6 (M): H 8.376 8.376 7.825 0.551 RESID 7 (S): N 117.571 117.571 122.074 -4.503 RESID 7 (S): HA 4.447 4.447 4.521 -0.074 RESID 7 (S): CA 58.409 58.409 58.526 -0.117 RESID 7 (S): CB 63.762 63.762 62.331 1.431 RESID 7 (S): H 8.383 8.383 8.481 -0.098 RESID 8 (V): N 123.292 123.292 123.969 -0.677 RESID 8 (V): HA 4.445 4.445 4.614 -0.169 RESID 8 (V): CA 59.848 59.848 58.452 1.396 RESID 8 (V): CB 32.663 32.663 32.217 0.446 RESID 8 (V): H 8.230 8.230 7.691 0.539 RESID 9 (P): HA 4.479 4.479 4.556 -0.077 RESID 9 (P): CA 63.289 63.289 63.016 0.273 RESID 9 (P): CB 32.259 32.259 32.027 0.232 RESID 10 (T): N 114.464 114.464 115.469 -1.005 RESID 10 (T): HA 4.308 4.308 4.334 -0.026 RESID 10 (T): CA 61.922 61.922 61.263 0.659 RESID 10 (T): CB 69.803 69.803 68.627 1.176 RESID 10 (T): H 8.366 8.366 8.299 0.067 RESID 11 (D): N 122.670 122.670 126.193 -3.523 RESID 11 (D): HA 4.596 4.596 4.634 -0.038 RESID 11 (D): CA 54.476 54.476 54.020 0.456 RESID 11 (D): CB 41.106 41.106 41.162 -0.056 RESID 11 (D): H 8.405 8.405 8.174 0.231 RESID 12 (G): N 109.721 109.721 111.569 -1.848 RESID 12 (G): CA 45.317 45.317 45.264 0.053 RESID 12 (G): H 8.417 8.417 7.878 0.539 RESID 13 (A): N 123.725 123.725 123.901 -0.176 RESID 13 (A): HA 4.321 4.321 4.566 -0.245 RESID 13 (A): CA 52.513 52.513 52.059 0.454 RESID 13 (A): CB 19.270 19.270 18.256 1.014 RESID 13 (A): H 8.171 8.171 8.246 -0.075 RESID 14 (V): N 119.783 119.783 121.971 -2.188 RESID 14 (V): HA 4.180 4.180 4.481 -0.301 RESID 14 (V): CA 62.268 62.268 61.686 0.582 RESID 14 (V): CB 32.799 32.799 31.921 0.878 RESID 14 (V): H 8.253 8.253 7.775 0.478 RESID 15 (T): N 118.563 118.563 119.009 -0.446 RESID 15 (T): HA 4.442 4.442 4.713 -0.271 RESID 15 (T): CA 61.689 61.689 61.266 0.423 RESID 15 (T): CB 69.813 69.813 69.521 0.292 RESID 15 (T): H 8.399 8.399 8.458 -0.059 RESID 16 (T): N 116.582 116.582 119.717 -3.135 RESID 16 (T): CA 61.762 61.762 63.334 -1.572 RESID 16 (T): CB 69.914 69.914 69.235 0.679 RESID 16 (T): H 8.265 8.265 8.608 -0.343 RESID 18 (Q): HA 4.330 4.330 4.505 -0.175 RESID 18 (Q): CA 55.618 55.618 54.761 0.857 RESID 18 (Q): CB 29.551 29.551 32.063 -2.512 RESID 19 (I): N 124.521 124.521 120.998 3.523 RESID 19 (I): HA 4.391 4.391 4.388 0.003 RESID 19 (I): CA 58.717 58.717 58.061 0.656 RESID 19 (I): CB 38.465 38.465 39.405 -0.940 RESID 19 (I): H 8.311 8.311 8.387 -0.076 RESID 20 (P): HA 4.383 4.383 4.355 0.028 RESID 20 (P): CA 63.079 63.079 62.731 0.348 RESID 20 (P): CB 32.211 32.211 32.222 -0.011 RESID 21 (A): N 125.242 125.242 128.925 -3.683 RESID 21 (A): HA 4.251 4.251 4.250 0.001 RESID 21 (A): CA 52.951 52.951 52.428 0.523 RESID 21 (A): CB 19.009 19.009 18.438 0.571 RESID 21 (A): H 8.583 8.583 8.277 0.306 RESID 22 (S): N 114.635 114.635 118.722 -4.087 RESID 22 (S): HA 3.851 3.851 4.614 -0.763 RESID 22 (S): CA 58.460 58.460 58.116 0.344 RESID 22 (S): CB 63.744 63.744 65.044 -1.300 RESID 22 (S): H 8.399 8.399 8.130 0.269 RESID 23 (E): N 122.663 122.663 124.186 -1.523 RESID 23 (E): HA 4.313 4.313 4.557 -0.244 RESID 23 (E): CA 56.549 56.549 55.674 0.875 RESID 23 (E): CB 29.947 29.947 31.026 -1.079 RESID 23 (E): H 8.488 8.488 8.492 -0.004 RESID 24 (Q): N 120.746 120.746 121.372 -0.626 RESID 24 (Q): CA 56.388 56.388 55.906 0.482 RESID 24 (Q): CB 29.579 29.579 29.136 0.443 RESID 24 (Q): H 8.327 8.327 8.562 -0.235 RESID 25 (E): CA 56.318 56.318 56.751 -0.433 RESID 25 (E): CB 30.668 30.668 29.839 0.829 RESID 26 (T): N 118.733 118.733 120.146 -1.413 RESID 26 (T): HA 4.118 4.118 4.203 -0.085 RESID 26 (T): CA 63.422 63.422 62.792 0.630 RESID 26 (T): CB 69.839 69.839 69.032 0.806 RESID 26 (T): H 8.368 8.368 8.329 0.039 RESID 27 (L): N 126.160 126.160 128.151 -1.991 RESID 27 (L): HA 4.759 4.759 4.259 0.500 RESID 27 (L): CA 53.926 53.926 54.842 -0.916 RESID 27 (L): CB 43.175 43.175 42.164 1.011 RESID 27 (L): H 8.467 8.467 8.599 -0.132 RESID 28 (V): N 117.252 117.252 118.090 -0.838 RESID 28 (V): HA 4.722 4.722 4.341 0.381 RESID 28 (V): CA 59.080 59.080 59.418 -0.338 RESID 28 (V): CB 34.392 34.392 33.974 0.418 RESID 28 (V): H 9.896 9.896 8.696 1.200 RESID 29 (R): N 122.567 122.567 122.855 -0.288 RESID 29 (R): HA 5.218 5.218 4.792 0.426 RESID 29 (R): CA 52.544 52.544 52.590 -0.046 RESID 29 (R): CB 32.751 32.751 29.293 3.458 RESID 29 (R): H 9.111 9.111 8.565 0.546 RESID 32 (P): HA 4.094 4.094 4.214 -0.120 RESID 32 (P): CA 67.170 67.170 65.677 1.493 RESID 32 (P): CB 32.741 32.741 31.735 1.006 RESID 33 (L): N 118.835 118.835 116.862 1.973 RESID 33 (L): HA 4.208 4.208 4.019 0.189 RESID 33 (L): CA 58.299 58.299 57.737 0.562 RESID 33 (L): CB 41.232 41.232 41.225 0.007 RESID 33 (L): H 8.806 8.806 8.068 0.738 RESID 34 (L): N 119.527 119.527 119.123 0.404 RESID 34 (L): HA 4.055 4.055 3.963 0.092 RESID 34 (L): CA 57.006 57.006 58.069 -1.063 RESID 34 (L): CB 40.439 40.439 41.458 -1.018 RESID 34 (L): H 7.749 7.749 7.240 0.509 RESID 35 (L): N 119.928 119.928 119.195 0.733 RESID 35 (L): HA 3.830 3.830 3.749 0.081 RESID 35 (L): CA 58.219 58.219 58.206 0.013 RESID 35 (L): CB 41.507 41.507 41.191 0.316 RESID 35 (L): H 8.667 8.667 8.773 -0.106 RESID 36 (K): N 118.343 118.343 119.039 -0.696 RESID 36 (K): HA 3.848 3.848 4.058 -0.210 RESID 36 (K): CA 59.677 59.677 59.010 0.667 RESID 36 (K): CB 32.300 32.300 31.469 0.831 RESID 36 (K): H 7.953 7.953 8.443 -0.490 RESID 37 (L): N 121.579 121.579 118.551 3.028 RESID 37 (L): HA 3.706 3.706 4.144 -0.438 RESID 37 (L): CA 59.875 59.875 57.429 2.446 RESID 37 (L): CB 41.170 41.170 40.893 0.277 RESID 37 (L): H 7.523 7.523 7.323 0.200 RESID 38 (L): N 120.817 120.817 120.029 0.788 RESID 38 (L): HA 3.591 3.591 3.733 -0.142 RESID 38 (L): CA 58.117 58.117 58.134 -0.017 RESID 38 (L): CB 39.584 39.584 41.199 -1.615 RESID 38 (L): H 8.376 8.376 8.396 -0.020 RESID 39 (K): N 117.615 117.615 117.700 -0.085 RESID 39 (K): HA 4.305 4.305 4.245 0.060 RESID 39 (K): CA 59.290 59.290 58.700 0.590 RESID 39 (K): CB 32.095 32.095 32.324 -0.229 RESID 39 (K): H 8.825 8.825 8.333 0.492 RESID 40 (S): N 117.257 117.257 115.224 2.033 RESID 40 (S): HA 4.417 4.417 4.356 0.061 RESID 40 (S): CA 61.764 61.764 60.841 0.923 RESID 40 (S): CB 62.840 62.840 63.410 -0.570 RESID 40 (S): H 7.968 7.968 7.862 0.106 RESID 41 (V): N 112.959 112.959 114.429 -1.470 RESID 41 (V): HA 4.797 4.797 4.578 0.219 RESID 41 (V): CA 60.545 60.545 60.706 -0.161 RESID 41 (V): CB 30.873 30.873 31.974 -1.101 RESID 41 (V): H 7.257 7.257 7.473 -0.216 RESID 42 (G): N 106.007 106.007 107.393 -1.386 RESID 42 (G): CA 45.513 45.513 44.930 0.583 RESID 42 (G): H 7.489 7.489 7.539 -0.050 RESID 43 (A): N 125.114 125.114 122.627 2.487 RESID 43 (A): HA 4.005 4.005 4.009 -0.004 RESID 43 (A): CA 53.438 53.438 51.066 2.372 RESID 43 (A): CB 18.598 18.598 18.778 -0.180 RESID 43 (A): H 7.285 7.285 7.808 -0.523 RESID 44 (Q): N 117.389 117.389 121.739 -4.350 RESID 44 (Q): HA 4.596 4.596 4.236 0.360 RESID 44 (Q): CA 55.699 55.699 56.090 -0.391 RESID 44 (Q): CB 31.343 31.343 29.262 2.082 RESID 44 (Q): H 8.881 8.881 8.669 0.212 RESID 45 (K): N 117.973 117.973 120.364 -2.391 RESID 45 (K): HA 4.712 4.712 4.228 0.484 RESID 45 (K): CA 55.501 55.501 55.736 -0.235 RESID 45 (K): CB 35.143 35.143 33.240 1.903 RESID 45 (K): H 7.383 7.383 7.668 -0.285 RESID 46 (D): HA 4.980 4.980 4.721 0.259 RESID 46 (D): CA 55.167 55.167 54.268 0.899 RESID 46 (D): CB 42.182 42.182 42.816 -0.634 RESID 47 (T): N 109.235 109.235 111.099 -1.864 RESID 47 (T): HA 5.025 5.025 4.847 0.178 RESID 47 (T): CA 59.584 59.584 60.535 -0.951 RESID 47 (T): CB 71.849 71.849 70.894 0.955 RESID 47 (T): H 6.966 6.966 7.466 -0.500 RESID 48 (Y): N 117.638 117.638 119.576 -1.938 RESID 48 (Y): HA 4.924 4.924 5.031 -0.107 RESID 48 (Y): CA 57.810 57.810 55.466 2.344 RESID 48 (Y): CB 46.248 46.248 40.246 6.002 RESID 48 (Y): H 8.635 8.635 8.144 0.491 RESID 49 (T): N 111.656 111.656 111.584 0.072 RESID 49 (T): HA 5.112 5.112 4.848 0.264 RESID 49 (T): CA 60.730 60.730 59.495 1.235 RESID 49 (T): CB 70.803 70.803 71.201 -0.398 RESID 49 (T): H 9.277 9.277 9.592 -0.315 RESID 50 (M): N 121.950 121.950 119.976 1.974 RESID 50 (M): HA 4.481 4.481 4.080 0.401 RESID 50 (M): CA 57.190 57.190 60.477 -3.287 RESID 50 (M): CB 29.949 29.949 32.112 -2.163 RESID 50 (M): H 9.554 9.554 9.005 0.549 RESID 51 (K): N 118.032 118.032 119.033 -1.001 RESID 51 (K): HA 3.965 3.965 4.060 -0.095 RESID 51 (K): CA 60.249 60.249 59.685 0.564 RESID 51 (K): CB 32.595 32.595 31.900 0.695 RESID 51 (K): H 8.478 8.478 8.498 -0.020 RESID 52 (E): N 120.286 120.286 119.590 0.696 RESID 52 (E): CA 59.621 59.621 59.258 0.363 RESID 52 (E): CB 31.733 31.733 29.809 1.924 RESID 52 (E): H 8.047 8.047 7.739 0.308 RESID 53 (V): N 119.733 119.733 121.480 -1.747 RESID 53 (V): HA 3.388 3.388 4.027 -0.639 RESID 53 (V): CA 68.130 68.130 67.205 0.925 RESID 53 (V): CB 31.205 31.205 31.452 -0.247 RESID 53 (V): H 8.383 8.383 8.229 0.154 RESID 54 (L): N 117.367 117.367 119.845 -2.478 RESID 54 (L): CA 58.490 58.490 57.950 0.540 RESID 54 (L): CB 41.216 41.216 41.511 -0.295 RESID 54 (L): H 8.612 8.612 8.058 0.554 RESID 55 (F): N 122.765 122.765 119.172 3.593 RESID 55 (F): HA 4.433 4.433 4.009 0.424 RESID 55 (F): CA 61.653 61.653 62.053 -0.400 RESID 55 (F): CB 38.700 38.700 39.164 -0.464 RESID 55 (F): H 8.427 8.427 8.003 0.424 RESID 56 (Y): N 119.383 119.383 116.983 2.400 RESID 56 (Y): HA 3.942 3.942 4.135 -0.193 RESID 56 (Y): CA 62.948 62.948 61.737 1.211 RESID 56 (Y): CB 38.727 38.727 38.404 0.323 RESID 56 (Y): H 8.628 8.628 8.550 0.078 RESID 57 (L): N 120.850 120.850 120.266 0.584 RESID 57 (L): HA 3.944 3.944 4.128 -0.184 RESID 57 (L): CA 58.326 58.326 57.463 0.863 RESID 57 (L): CB 42.771 42.771 41.995 0.776 RESID 57 (L): H 8.866 8.866 8.977 -0.111 RESID 58 (G): N 106.768 106.768 106.197 0.571 RESID 58 (G): CA 46.351 46.351 47.036 -0.685 RESID 58 (G): H 8.354 8.354 7.955 0.399 RESID 59 (Q): N 119.028 119.028 121.569 -2.541 RESID 59 (Q): HA 3.854 3.854 3.942 -0.088 RESID 59 (Q): CA 58.288 58.288 58.575 -0.287 RESID 59 (Q): CB 28.461 28.461 27.934 0.527 RESID 59 (Q): H 7.668 7.668 7.574 0.094 RESID 60 (Y): N 123.972 123.972 121.519 2.453 RESID 60 (Y): CA 62.800 62.800 61.897 0.903 RESID 60 (Y): CB 38.530 38.530 38.392 0.138 RESID 60 (Y): H 8.652 8.652 7.653 0.999 RESID 61 (I): N 118.923 118.923 118.925 -0.002 RESID 61 (I): HA 3.070 3.070 3.559 -0.489 RESID 61 (I): CA 65.899 65.899 64.957 0.942 RESID 61 (I): CB 37.826 37.826 37.884 -0.058 RESID 61 (I): H 8.033 8.033 7.695 0.338 RESID 62 (M): N 116.136 116.136 118.988 -2.852 RESID 62 (M): HA 3.961 3.961 4.444 -0.483 RESID 62 (M): CA 59.671 59.671 58.056 1.615 RESID 62 (M): CB 33.546 33.546 31.714 1.832 RESID 62 (M): H 8.188 8.188 8.411 -0.223 RESID 63 (T): N 115.445 115.445 113.399 2.046 RESID 63 (T): HA 3.947 3.947 4.049 -0.102 RESID 63 (T): CA 66.131 66.131 65.299 0.832 RESID 63 (T): CB 69.288 69.288 68.830 0.458 RESID 63 (T): H 8.561 8.561 8.346 0.215 RESID 64 (K): N 118.359 118.359 117.851 0.508 RESID 64 (K): HA 3.995 3.995 4.255 -0.260 RESID 64 (K): CA 56.222 56.222 55.020 1.202 RESID 64 (K): CB 31.144 31.144 32.700 -1.556 RESID 64 (K): H 7.566 7.566 7.413 0.153 RESID 65 (R): N 117.228 117.228 116.240 0.988 RESID 65 (R): HA 3.272 3.272 3.853 -0.581 RESID 65 (R): CA 56.344 56.344 56.232 0.112 RESID 65 (R): CB 26.420 26.420 26.824 -0.404 RESID 65 (R): H 7.495 7.495 7.423 0.072 RESID 66 (L): N 113.387 113.387 116.464 -3.077 RESID 66 (L): HA 4.225 4.225 4.230 -0.005 RESID 66 (L): CA 55.221 55.221 54.928 0.293 RESID 66 (L): CB 41.930 41.930 42.016 -0.085 RESID 66 (L): H 7.446 7.446 7.904 -0.458 RESID 67 (Y): N 112.524 112.524 115.350 -2.826 RESID 67 (Y): HA 5.199 5.199 4.428 0.771 RESID 67 (Y): CA 53.662 53.662 55.156 -1.494 RESID 67 (Y): CB 39.181 39.181 39.301 -0.120 RESID 67 (Y): H 6.193 6.193 7.095 -0.902 RESID 68 (D): N 123.815 123.815 120.160 3.655 RESID 68 (D): HA 4.418 4.418 4.664 -0.246 RESID 68 (D): CA 54.174 54.174 53.987 0.187 RESID 68 (D): CB 42.901 42.901 42.863 0.038 RESID 68 (D): H 8.656 8.656 8.434 0.222 RESID 69 (E): N 124.512 124.512 121.546 2.966 RESID 69 (E): HA 4.014 4.014 4.125 -0.111 RESID 69 (E): CA 59.606 59.606 58.308 1.298 RESID 69 (E): CB 30.122 30.122 29.767 0.355 RESID 69 (E): H 8.695 8.695 8.806 -0.111 RESID 70 (K): N 115.928 115.928 116.628 -0.700 RESID 70 (K): HA 4.471 4.471 4.408 0.063 RESID 70 (K): CA 57.113 57.113 56.586 0.527 RESID 70 (K): CB 33.430 33.430 33.891 -0.461 RESID 70 (K): H 8.233 8.233 8.117 0.116 RESID 71 (Q): N 122.137 122.137 120.481 1.656 RESID 71 (Q): HA 4.709 4.709 4.485 0.224 RESID 71 (Q): CA 53.981 53.981 54.129 -0.148 RESID 71 (Q): CB 29.264 29.264 28.721 0.543 RESID 71 (Q): H 8.479 8.479 8.641 -0.162 RESID 72 (Q): N 118.771 118.771 123.392 -4.621 RESID 72 (Q): HA 4.712 4.712 3.999 0.713 RESID 72 (Q): CA 59.553 59.553 58.289 1.264 RESID 72 (Q): CB 26.431 26.431 28.739 -2.308 RESID 72 (Q): H 8.470 8.470 8.731 -0.261 RESID 73 (H): N 107.762 107.762 111.583 -3.821 RESID 73 (H): HA 4.591 4.591 4.429 0.162 RESID 73 (H): CA 55.568 55.568 55.212 0.356 RESID 73 (H): CB 31.140 31.140 29.370 1.770 RESID 73 (H): H 7.580 7.580 7.821 -0.241 RESID 74 (I): N 123.627 123.627 121.662 1.965 RESID 74 (I): HA 4.065 4.065 4.277 -0.211 RESID 74 (I): CA 60.355 60.355 58.503 1.852 RESID 74 (I): CB 36.969 36.969 37.295 -0.327 RESID 74 (I): H 7.997 7.997 7.310 0.687 RESID 75 (V): N 125.536 125.536 127.783 -2.247 RESID 75 (V): HA 3.677 3.677 4.022 -0.345 RESID 75 (V): CA 60.825 60.825 61.426 -0.601 RESID 75 (V): CB 32.335 32.335 31.613 0.723 RESID 75 (V): H 8.317 8.317 8.593 -0.276 RESID 76 (Y): N 125.565 125.565 128.726 -3.161 RESID 76 (Y): HA 4.651 4.651 4.703 -0.052 RESID 76 (Y): CA 61.439 61.439 59.348 2.091 RESID 76 (Y): CB 38.643 38.643 39.327 -0.683 RESID 76 (Y): H 8.286 8.286 8.550 -0.264 RESID 77 (C): N 116.918 116.918 114.565 2.353 RESID 77 (C): HA 4.792 4.792 3.994 0.798 RESID 77 (C): CA 56.171 56.171 59.297 -3.126 RESID 77 (C): CB 29.070 29.070 25.242 3.828 RESID 77 (C): H 8.469 8.469 8.278 0.191 RESID 78 (S): N 116.190 116.190 117.765 -1.575 RESID 78 (S): HA 4.350 4.350 4.501 -0.151 RESID 78 (S): CA 59.984 59.984 60.073 -0.089 RESID 78 (S): CB 63.259 63.259 63.697 -0.438 RESID 78 (S): H 7.806 7.806 8.393 -0.587 RESID 79 (N): HA 4.633 4.633 4.614 0.019 RESID 79 (N): CA 53.536 53.536 54.790 -1.254 RESID 79 (N): CB 37.889 37.889 38.417 -0.528 RESID 80 (D): N 118.119 118.119 118.718 -0.599 RESID 80 (D): HA 4.865 4.865 4.873 -0.008 RESID 80 (D): CA 53.262 53.262 52.805 0.457 RESID 80 (D): CB 47.111 47.111 43.179 3.932 RESID 80 (D): H 7.695 7.695 7.691 0.004 RESID 81 (L): N 129.630 129.630 122.034 7.596 RESID 81 (L): HA 4.229 4.229 4.512 -0.283 RESID 81 (L): CA 58.210 58.210 56.359 1.851 RESID 81 (L): CB 42.285 42.285 42.270 0.015 RESID 81 (L): H 8.583 8.583 8.717 -0.134 RESID 82 (L): N 118.377 118.377 121.125 -2.748 RESID 82 (L): HA 3.678 3.678 3.762 -0.084 RESID 82 (L): CA 58.055 58.055 58.291 -0.235 RESID 82 (L): CB 42.490 42.490 41.309 1.181 RESID 82 (L): H 9.935 9.935 9.150 0.785 RESID 83 (G): N 106.970 106.970 104.339 2.631 RESID 83 (G): CA 47.928 47.928 47.041 0.887 RESID 83 (G): H 7.852 7.852 8.082 -0.230 RESID 84 (D): N 123.256 123.256 123.956 -0.700 RESID 84 (D): HA 4.425 4.425 4.479 -0.054 RESID 84 (D): CA 56.925 56.925 57.209 -0.284 RESID 84 (D): CB 40.098 40.098 40.912 -0.814 RESID 84 (D): H 7.606 7.606 7.621 -0.015 RESID 85 (L): N 118.775 118.775 120.800 -2.025 RESID 85 (L): HA 4.147 4.147 4.078 0.069 RESID 85 (L): CA 57.252 57.252 57.619 -0.367 RESID 85 (L): CB 41.605 41.605 41.776 -0.171 RESID 85 (L): H 8.039 8.039 8.540 -0.501 RESID 86 (F): N 117.692 117.692 117.601 0.091 RESID 86 (F): HA 4.533 4.533 4.534 -0.001 RESID 86 (F): CA 56.831 56.831 57.142 -0.311 RESID 86 (F): CB 38.187 38.187 38.757 -0.570 RESID 86 (F): H 8.685 8.685 7.880 0.805 RESID 87 (G): N 108.119 108.119 106.642 1.477 RESID 87 (G): CA 46.403 46.403 45.292 1.111 RESID 87 (G): H 8.341 8.341 7.906 0.435 RESID 88 (V): N 108.539 108.539 115.022 -6.483 RESID 88 (V): HA 5.014 5.014 4.857 0.157 RESID 88 (V): CA 57.074 57.074 58.269 -1.195 RESID 88 (V): CB 34.907 34.907 33.522 1.385 RESID 88 (V): H 7.151 7.151 8.174 -1.023 RESID 89 (P): HA 4.490 4.490 4.622 -0.132 RESID 89 (P): CA 63.290 63.290 64.252 -0.962 RESID 89 (P): CB 32.126 32.126 32.615 -0.489 RESID 90 (S): N 111.503 111.503 110.800 0.703 RESID 90 (S): HA 5.449 5.449 5.696 -0.247 RESID 90 (S): CA 56.830 56.830 57.497 -0.667 RESID 90 (S): CB 65.061 65.061 67.348 -2.287 RESID 90 (S): H 7.340 7.340 7.654 -0.314 RESID 91 (F): N 114.715 114.715 117.660 -2.945 RESID 91 (F): HA 4.903 4.903 5.059 -0.157 RESID 91 (F): CA 56.704 56.704 56.587 0.117 RESID 91 (F): CB 40.454 40.454 42.182 -1.728 RESID 91 (F): H 8.490 8.490 9.143 -0.653 RESID 92 (S): N 112.135 112.135 116.470 -4.335 RESID 92 (S): HA 5.815 5.815 5.350 0.465 RESID 92 (S): CA 53.850 53.850 54.611 -0.761 RESID 92 (S): CB 64.337 64.337 64.940 -0.603 RESID 92 (S): H 8.746 8.746 8.620 0.126 RESID 93 (V): N 128.542 128.542 124.532 4.010 RESID 93 (V): HA 4.069 4.069 4.253 -0.184 RESID 93 (V): CA 64.409 64.409 63.285 1.125 RESID 93 (V): CB 32.670 32.670 31.447 1.223 RESID 93 (V): H 10.537 10.537 8.504 2.033 RESID 94 (K): N 113.211 113.211 118.124 -4.913 RESID 94 (K): HA 4.156 4.156 4.303 -0.147 RESID 94 (K): CA 57.434 57.434 56.772 0.662 RESID 94 (K): CB 32.351 32.351 32.710 -0.359 RESID 94 (K): H 8.006 8.006 7.419 0.587 RESID 95 (E): N 120.897 120.897 120.636 0.261 RESID 95 (E): HA 4.541 4.541 4.539 0.002 RESID 95 (E): CA 54.536 54.536 55.202 -0.666 RESID 95 (E): CB 27.570 27.570 28.231 -0.661 RESID 95 (E): H 7.610 7.610 7.678 -0.068 RESID 96 (H): N 120.577 120.577 123.119 -2.542 RESID 96 (H): CA 59.300 59.300 60.346 -1.046 RESID 96 (H): CB 31.294 31.294 30.141 1.153 RESID 96 (H): H 7.573 7.573 7.975 -0.402 RESID 97 (R): HA 4.041 4.041 3.897 0.144 RESID 97 (R): CA 59.364 59.364 60.093 -0.729 RESID 97 (R): CB 28.976 28.976 29.750 -0.774 RESID 98 (K): N 119.203 119.203 120.258 -1.055 RESID 98 (K): HA 4.024 4.024 4.151 -0.127 RESID 98 (K): CA 59.445 59.445 58.597 0.848 RESID 98 (K): CB 32.440 32.440 31.581 0.859 RESID 98 (K): H 7.564 7.564 7.869 -0.305 RESID 99 (I): N 119.815 119.815 119.800 0.015 RESID 99 (I): HA 3.158 3.158 3.485 -0.327 RESID 99 (I): CA 65.558 65.558 63.455 2.103 RESID 99 (I): CB 37.203 37.203 36.359 0.844 RESID 99 (I): H 7.534 7.534 7.644 -0.110 RESID 100 (Y): N 117.378 117.378 117.333 0.045 RESID 100 (Y): HA 3.844 3.844 4.223 -0.379 RESID 100 (Y): CA 62.399 62.399 59.354 3.045 RESID 100 (Y): CB 36.968 36.968 37.230 -0.262 RESID 100 (Y): H 7.822 7.822 7.911 -0.089 RESID 101 (T): N 114.634 114.634 113.608 1.026 RESID 101 (T): HA 3.897 3.897 4.129 -0.232 RESID 101 (T): CA 67.236 67.236 65.775 1.461 RESID 101 (T): CB 68.781 68.781 68.364 0.417 RESID 101 (T): H 8.150 8.150 8.113 0.037 RESID 102 (M): N 120.935 120.935 121.536 -0.601 RESID 102 (M): HA 3.692 3.692 4.085 -0.393 RESID 102 (M): CA 59.971 59.971 59.265 0.706 RESID 102 (M): CB 30.449 30.449 31.962 -1.513 RESID 102 (M): H 7.741 7.741 8.232 -0.491 RESID 103 (I): N 119.603 119.603 119.367 0.236 RESID 103 (I): HA 3.405 3.405 3.643 -0.238 RESID 103 (I): CA 66.696 66.696 64.512 2.184 RESID 103 (I): CB 37.731 37.731 37.998 -0.267 RESID 103 (I): H 7.924 7.924 7.607 0.317 RESID 104 (Y): N 119.183 119.183 121.228 -2.045 RESID 104 (Y): HA 4.143 4.143 4.100 0.043 RESID 104 (Y): CA 61.474 61.474 61.277 0.197 RESID 104 (Y): CB 37.360 37.360 38.110 -0.750 RESID 104 (Y): H 8.863 8.863 8.736 0.127 RESID 105 (R): N 116.526 116.526 118.750 -2.224 RESID 105 (R): HA 4.347 4.347 3.631 0.716 RESID 105 (R): CA 58.366 58.366 58.990 -0.624 RESID 105 (R): CB 30.345 30.345 30.048 0.297 RESID 105 (R): H 7.540 7.540 8.132 -0.592 RESID 106 (N): N 117.310 117.310 115.211 2.099 RESID 106 (N): HA 4.828 4.828 4.770 0.058 RESID 106 (N): CA 54.375 54.375 53.311 1.064 RESID 106 (N): CB 41.987 41.987 40.531 1.456 RESID 106 (N): H 8.369 8.369 7.839 0.530 RESID 107 (L): N 118.221 118.221 116.649 1.572 RESID 107 (L): HA 4.998 4.998 5.045 -0.047 RESID 107 (L): CA 53.585 53.585 53.395 0.190 RESID 107 (L): CB 43.653 43.653 44.234 -0.582 RESID 107 (L): H 7.295 7.295 7.296 -0.001 RESID 108 (V): N 122.315 122.315 118.394 3.921 RESID 108 (V): HA 3.973 3.973 4.392 -0.419 RESID 108 (V): CA 63.403 63.403 61.225 2.178 RESID 108 (V): CB 32.361 32.361 32.969 -0.608 RESID 108 (V): H 9.067 9.067 8.062 1.005 N HA C CA CB H RESID 5 (N): -2.301 0.078 ----- -0.130 -0.016 -0.075 RESID 6 (M): -0.101 0.107 ----- -0.110 0.511 0.551 RESID 7 (S): -4.503 -0.074 ----- -0.117 1.431 -0.098 RESID 8 (V): -0.677 -0.169 ----- 1.396 0.446 0.539 RESID 9 (P): ----- -0.077 ----- 0.273 0.232 ----- RESID 10 (T): -1.005 -0.026 ----- 0.659 1.176 0.067 RESID 11 (D): -3.523 -0.038 ----- 0.456 -0.056 0.231 RESID 12 (G): -1.848 ----- ----- 0.053 ----- 0.539 RESID 13 (A): -0.176 -0.245 ----- 0.454 1.014 -0.075 RESID 14 (V): -2.188 -0.301 ----- 0.582 0.878 0.478 RESID 15 (T): -0.446 -0.271 ----- 0.423 0.292 -0.059 RESID 16 (T): -3.135 ----- ----- -1.572 0.679 -0.343 RESID 18 (Q): ----- -0.175 ----- 0.857 -2.512 ----- RESID 19 (I): 3.523 0.003 ----- 0.656 -0.940 -0.076 RESID 20 (P): ----- 0.028 ----- 0.348 -0.011 ----- RESID 21 (A): -3.683 0.001 ----- 0.523 0.571 0.306 RESID 22 (S): -4.087 -0.763 ----- 0.344 -1.300 0.269 RESID 23 (E): -1.523 -0.244 ----- 0.875 -1.079 -0.004 RESID 24 (Q): -0.626 ----- ----- 0.482 0.443 -0.235 RESID 25 (E): ----- ----- ----- -0.433 0.829 ----- RESID 26 (T): -1.413 -0.085 ----- 0.630 0.806 0.039 RESID 27 (L): -1.991 0.500 ----- -0.916 1.011 -0.132 RESID 28 (V): -0.838 0.381 ----- -0.338 0.418 1.200 RESID 29 (R): -0.288 0.426 ----- -0.046 3.458 0.546 RESID 32 (P): ----- -0.120 ----- 1.493 1.006 ----- RESID 33 (L): 1.973 0.189 ----- 0.562 0.007 0.738 RESID 34 (L): 0.404 0.092 ----- -1.063 -1.018 0.509 RESID 35 (L): 0.733 0.081 ----- 0.013 0.316 -0.106 RESID 36 (K): -0.696 -0.210 ----- 0.667 0.831 -0.490 RESID 37 (L): 3.028 -0.438 ----- 2.446 0.277 0.200 RESID 38 (L): 0.788 -0.142 ----- -0.017 -1.615 -0.020 RESID 39 (K): -0.085 0.060 ----- 0.590 -0.229 0.492 RESID 40 (S): 2.033 0.061 ----- 0.923 -0.570 0.106 RESID 41 (V): -1.470 0.219 ----- -0.161 -1.101 -0.216 RESID 42 (G): -1.386 ----- ----- 0.583 ----- -0.050 RESID 43 (A): 2.487 -0.004 ----- 2.372 -0.180 -0.523 RESID 44 (Q): -4.350 0.360 ----- -0.391 2.082 0.212 RESID 45 (K): -2.391 0.484 ----- -0.235 1.903 -0.285 RESID 46 (D): ----- 0.259 ----- 0.899 -0.634 ----- RESID 47 (T): -1.864 0.178 ----- -0.951 0.955 -0.500 RESID 48 (Y): -1.938 -0.107 ----- 2.344 6.002 0.491 RESID 49 (T): 0.072 0.264 ----- 1.235 -0.398 -0.315 RESID 50 (M): 1.974 0.401 ----- -3.287 -2.163 0.549 RESID 51 (K): -1.001 -0.095 ----- 0.564 0.695 -0.020 RESID 52 (E): 0.696 ----- ----- 0.363 1.924 0.308 RESID 53 (V): -1.747 -0.639 ----- 0.925 -0.247 0.154 RESID 54 (L): -2.478 ----- ----- 0.540 -0.295 0.554 RESID 55 (F): 3.593 0.424 ----- -0.400 -0.464 0.424 RESID 56 (Y): 2.400 -0.193 ----- 1.211 0.323 0.078 RESID 57 (L): 0.584 -0.184 ----- 0.863 0.776 -0.111 RESID 58 (G): 0.571 ----- ----- -0.685 ----- 0.399 RESID 59 (Q): -2.541 -0.088 ----- -0.287 0.527 0.094 RESID 60 (Y): 2.453 ----- ----- 0.903 0.138 0.999 RESID 61 (I): -0.002 -0.489 ----- 0.942 -0.058 0.338 RESID 62 (M): -2.852 -0.483 ----- 1.615 1.832 -0.223 RESID 63 (T): 2.046 -0.102 ----- 0.832 0.458 0.215 RESID 64 (K): 0.508 -0.260 ----- 1.202 -1.556 0.153 RESID 65 (R): 0.988 -0.581 ----- 0.112 -0.404 0.072 RESID 66 (L): -3.077 -0.005 ----- 0.293 -0.085 -0.458 RESID 67 (Y): -2.826 0.771 ----- -1.494 -0.120 -0.902 RESID 68 (D): 3.655 -0.246 ----- 0.187 0.038 0.222 RESID 69 (E): 2.966 -0.111 ----- 1.298 0.355 -0.111 RESID 70 (K): -0.700 0.063 ----- 0.527 -0.461 0.116 RESID 71 (Q): 1.656 0.224 ----- -0.148 0.543 -0.162 RESID 72 (Q): -4.621 0.713 ----- 1.264 -2.308 -0.261 RESID 73 (H): -3.821 0.162 ----- 0.356 1.770 -0.241 RESID 74 (I): 1.965 -0.211 ----- 1.852 -0.327 0.687 RESID 75 (V): -2.247 -0.345 ----- -0.601 0.723 -0.276 RESID 76 (Y): -3.161 -0.052 ----- 2.091 -0.683 -0.264 RESID 77 (C): 2.353 0.798 ----- -3.126 3.828 0.191 RESID 78 (S): -1.575 -0.151 ----- -0.089 -0.438 -0.587 RESID 79 (N): ----- 0.019 ----- -1.254 -0.528 ----- RESID 80 (D): -0.599 -0.008 ----- 0.457 3.932 0.004 RESID 81 (L): 7.596 -0.283 ----- 1.851 0.015 -0.134 RESID 82 (L): -2.748 -0.084 ----- -0.235 1.181 0.785 RESID 83 (G): 2.631 ----- ----- 0.887 ----- -0.230 RESID 84 (D): -0.700 -0.054 ----- -0.284 -0.814 -0.015 RESID 85 (L): -2.025 0.069 ----- -0.367 -0.171 -0.501 RESID 86 (F): 0.091 -0.001 ----- -0.311 -0.570 0.805 RESID 87 (G): 1.477 ----- ----- 1.111 ----- 0.435 RESID 88 (V): -6.483 0.157 ----- -1.195 1.385 -1.023 RESID 89 (P): ----- -0.132 ----- -0.962 -0.489 ----- RESID 90 (S): 0.703 -0.247 ----- -0.667 -2.287 -0.314 RESID 91 (F): -2.945 -0.157 ----- 0.117 -1.728 -0.653 RESID 92 (S): -4.335 0.465 ----- -0.761 -0.603 0.126 RESID 93 (V): 4.010 -0.184 ----- 1.125 1.223 2.033 RESID 94 (K): -4.913 -0.147 ----- 0.662 -0.359 0.587 RESID 95 (E): 0.261 0.002 ----- -0.666 -0.661 -0.068 RESID 96 (H): -2.542 ----- ----- -1.046 1.153 -0.402 RESID 97 (R): ----- 0.144 ----- -0.729 -0.774 ----- RESID 98 (K): -1.055 -0.127 ----- 0.848 0.859 -0.305 RESID 99 (I): 0.015 -0.327 ----- 2.103 0.844 -0.110 RESID 100 (Y): 0.045 -0.379 ----- 3.045 -0.262 -0.089 RESID 101 (T): 1.026 -0.232 ----- 1.461 0.417 0.037 RESID 102 (M): -0.601 -0.393 ----- 0.706 -1.513 -0.491 RESID 103 (I): 0.236 -0.238 ----- 2.184 -0.267 0.317 RESID 104 (Y): -2.045 0.043 ----- 0.197 -0.750 0.127 RESID 105 (R): -2.224 0.716 ----- -0.624 0.297 -0.592 RESID 106 (N): 2.099 0.058 ----- 1.064 1.456 0.530 RESID 107 (L): 1.572 -0.047 ----- 0.190 -0.582 -0.001 RESID 108 (V): 3.921 -0.419 ----- 2.178 -0.608 1.005 DATA CS_STAT_INFO N RMS: 2.482 ppm Count: 92 Average Difference: 0.492 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 100 Average Difference: 0.019 +/- 0.334 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: 1.108 ppm Count: 102 Average Difference: -0.345 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 97 Average Difference: -0.206 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 92 Average Difference: -0.084 +/- 0.466 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.481 -0.181 RESID 4 (T): CA 61.960 61.960 61.550 0.409 RESID 4 (T): CB 69.667 69.667 69.716 -0.049 RESID 5 (N): N 120.955 120.955 121.062 -0.107 RESID 5 (N): HA 4.703 4.703 4.859 -0.156 RESID 5 (N): CA 53.451 53.451 52.907 0.544 RESID 5 (N): CB 38.633 38.633 39.887 -1.254 RESID 5 (N): H 8.547 8.547 8.585 -0.038 RESID 6 (M): N 120.865 120.865 120.406 0.459 RESID 6 (M): HA 4.508 4.508 4.451 0.057 RESID 6 (M): CA 55.464 55.464 55.766 -0.302 RESID 6 (M): CB 32.690 32.690 33.119 -0.429 RESID 6 (M): H 8.376 8.376 8.575 -0.199 RESID 7 (S): N 117.571 117.571 115.918 1.653 RESID 7 (S): HA 4.447 4.447 4.632 -0.185 RESID 7 (S): CA 58.409 58.409 57.042 1.367 RESID 7 (S): CB 63.762 63.762 63.108 0.654 RESID 7 (S): H 8.383 8.383 8.000 0.383 RESID 8 (V): N 123.292 123.292 120.900 2.392 RESID 8 (V): HA 4.445 4.445 4.436 0.009 RESID 8 (V): CA 59.848 59.848 59.364 0.484 RESID 8 (V): CB 32.663 32.663 31.570 1.093 RESID 8 (V): H 8.230 8.230 8.096 0.134 RESID 9 (P): HA 4.479 4.479 4.428 0.051 RESID 9 (P): CA 63.289 63.289 63.831 -0.542 RESID 9 (P): CB 32.259 32.259 30.387 1.872 RESID 10 (T): N 114.464 114.464 116.754 -2.290 RESID 10 (T): HA 4.308 4.308 4.413 -0.105 RESID 10 (T): CA 61.922 61.922 61.747 0.175 RESID 10 (T): CB 69.803 69.803 69.706 0.097 RESID 10 (T): H 8.366 8.366 8.084 0.282 RESID 11 (D): N 122.670 122.670 122.261 0.409 RESID 11 (D): HA 4.596 4.596 4.787 -0.191 RESID 11 (D): CA 54.476 54.476 53.736 0.740 RESID 11 (D): CB 41.106 41.106 42.368 -1.262 RESID 11 (D): H 8.405 8.405 7.784 0.621 RESID 12 (G): N 109.721 109.721 109.445 0.276 RESID 12 (G): CA 45.317 45.317 44.142 1.175 RESID 12 (G): H 8.417 8.417 8.310 0.107 RESID 13 (A): N 123.725 123.725 124.768 -1.043 RESID 13 (A): HA 4.321 4.321 4.323 -0.002 RESID 13 (A): CA 52.513 52.513 51.679 0.834 RESID 13 (A): CB 19.270 19.270 18.863 0.407 RESID 13 (A): H 8.171 8.171 8.217 -0.046 RESID 14 (V): N 119.783 119.783 122.467 -2.684 RESID 14 (V): HA 4.180 4.180 4.105 0.075 RESID 14 (V): CA 62.268 62.268 61.940 0.328 RESID 14 (V): CB 32.799 32.799 30.155 2.643 RESID 14 (V): H 8.253 8.253 8.027 0.226 RESID 15 (T): N 118.563 118.563 120.164 -1.601 RESID 15 (T): HA 4.442 4.442 5.005 -0.563 RESID 15 (T): CA 61.689 61.689 61.245 0.444 RESID 15 (T): CB 69.813 69.813 68.952 0.861 RESID 15 (T): H 8.399 8.399 8.129 0.270 RESID 16 (T): N 116.582 116.582 120.443 -3.861 RESID 16 (T): CA 61.762 61.762 63.216 -1.454 RESID 16 (T): CB 69.914 69.914 69.813 0.101 RESID 16 (T): H 8.265 8.265 8.199 0.066 RESID 18 (Q): HA 4.330 4.330 4.660 -0.330 RESID 18 (Q): CA 55.618 55.618 54.859 0.758 RESID 18 (Q): CB 29.551 29.551 30.737 -1.186 RESID 19 (I): N 124.521 124.521 121.205 3.316 RESID 19 (I): HA 4.391 4.391 4.299 0.092 RESID 19 (I): CA 58.717 58.717 58.538 0.179 RESID 19 (I): CB 38.465 38.465 38.012 0.453 RESID 19 (I): H 8.311 8.311 8.411 -0.100 RESID 20 (P): HA 4.383 4.383 4.400 -0.017 RESID 20 (P): CA 63.079 63.079 62.800 0.279 RESID 20 (P): CB 32.211 32.211 31.010 1.201 RESID 21 (A): N 125.242 125.242 128.145 -2.903 RESID 21 (A): HA 4.251 4.251 4.564 -0.313 RESID 21 (A): CA 52.951 52.951 51.225 1.726 RESID 21 (A): CB 19.009 19.009 19.812 -0.803 RESID 21 (A): H 8.583 8.583 8.212 0.371 RESID 22 (S): N 114.635 114.635 120.255 -5.620 RESID 22 (S): HA 3.851 3.851 4.453 -0.602 RESID 22 (S): CA 58.460 58.460 57.808 0.652 RESID 22 (S): CB 63.744 63.744 63.869 -0.125 RESID 22 (S): H 8.399 8.399 8.670 -0.271 RESID 23 (E): N 122.663 122.663 126.657 -3.994 RESID 23 (E): HA 4.313 4.313 4.137 0.176 RESID 23 (E): CA 56.549 56.549 56.620 -0.070 RESID 23 (E): CB 29.947 29.947 29.764 0.183 RESID 23 (E): H 8.488 8.488 8.720 -0.232 RESID 24 (Q): N 120.746 120.746 123.935 -3.189 RESID 24 (Q): CA 56.388 56.388 56.005 0.383 RESID 24 (Q): CB 29.579 29.579 29.165 0.414 RESID 24 (Q): H 8.327 8.327 8.553 -0.226 RESID 25 (E): CA 56.318 56.318 55.687 0.631 RESID 25 (E): CB 30.668 30.668 29.609 1.059 RESID 26 (T): N 118.733 118.733 119.679 -0.946 RESID 26 (T): HA 4.118 4.118 4.194 -0.076 RESID 26 (T): CA 63.422 63.422 63.006 0.416 RESID 26 (T): CB 69.839 69.839 69.554 0.285 RESID 26 (T): H 8.368 8.368 7.898 0.470 RESID 27 (L): N 126.160 126.160 126.995 -0.835 RESID 27 (L): HA 4.759 4.759 4.462 0.297 RESID 27 (L): CA 53.926 53.926 54.784 -0.858 RESID 27 (L): CB 43.175 43.175 41.003 2.172 RESID 27 (L): H 8.467 8.467 8.372 0.095 RESID 28 (V): N 117.252 117.252 117.982 -0.730 RESID 28 (V): HA 4.722 4.722 4.394 0.328 RESID 28 (V): CA 59.080 59.080 59.100 -0.020 RESID 28 (V): CB 34.392 34.392 33.691 0.700 RESID 28 (V): H 9.896 9.896 8.486 1.410 RESID 29 (R): N 122.567 122.567 121.508 1.059 RESID 29 (R): HA 5.218 5.218 4.955 0.263 RESID 29 (R): CA 52.544 52.544 52.783 -0.239 RESID 29 (R): CB 32.751 32.751 31.267 1.484 RESID 29 (R): H 9.111 9.111 8.434 0.677 RESID 32 (P): HA 4.094 4.094 4.156 -0.062 RESID 32 (P): CA 67.170 67.170 65.973 1.197 RESID 32 (P): CB 32.741 32.741 31.557 1.184 RESID 33 (L): N 118.835 118.835 116.045 2.790 RESID 33 (L): HA 4.208 4.208 4.075 0.133 RESID 33 (L): CA 58.299 58.299 57.532 0.767 RESID 33 (L): CB 41.232 41.232 41.415 -0.183 RESID 33 (L): H 8.806 8.806 8.064 0.742 RESID 34 (L): N 119.527 119.527 119.473 0.054 RESID 34 (L): HA 4.055 4.055 4.047 0.008 RESID 34 (L): CA 57.006 57.006 57.770 -0.764 RESID 34 (L): CB 40.439 40.439 41.382 -0.943 RESID 34 (L): H 7.749 7.749 7.680 0.069 RESID 35 (L): N 119.928 119.928 121.608 -1.680 RESID 35 (L): HA 3.830 3.830 3.817 0.013 RESID 35 (L): CA 58.219 58.219 58.600 -0.381 RESID 35 (L): CB 41.507 41.507 41.536 -0.029 RESID 35 (L): H 8.667 8.667 8.580 0.087 RESID 36 (K): N 118.343 118.343 119.192 -0.849 RESID 36 (K): HA 3.848 3.848 3.859 -0.011 RESID 36 (K): CA 59.677 59.677 60.102 -0.425 RESID 36 (K): CB 32.300 32.300 32.347 -0.047 RESID 36 (K): H 7.953 7.953 8.290 -0.337 RESID 37 (L): N 121.579 121.579 116.772 4.807 RESID 37 (L): HA 3.706 3.706 3.941 -0.235 RESID 37 (L): CA 59.875 59.875 57.313 2.562 RESID 37 (L): CB 41.170 41.170 40.869 0.301 RESID 37 (L): H 7.523 7.523 7.223 0.300 RESID 38 (L): N 120.817 120.817 120.383 0.434 RESID 38 (L): HA 3.591 3.591 3.757 -0.166 RESID 38 (L): CA 58.117 58.117 58.178 -0.061 RESID 38 (L): CB 39.584 39.584 41.251 -1.667 RESID 38 (L): H 8.376 8.376 8.429 -0.053 RESID 39 (K): N 117.615 117.615 117.286 0.329 RESID 39 (K): HA 4.305 4.305 4.269 0.036 RESID 39 (K): CA 59.290 59.290 58.196 1.094 RESID 39 (K): CB 32.095 32.095 32.311 -0.216 RESID 39 (K): H 8.825 8.825 8.184 0.641 RESID 40 (S): N 117.257 117.257 114.826 2.431 RESID 40 (S): HA 4.417 4.417 4.301 0.116 RESID 40 (S): CA 61.764 61.764 61.193 0.571 RESID 40 (S): CB 62.840 62.840 63.483 -0.643 RESID 40 (S): H 7.968 7.968 7.729 0.239 RESID 41 (V): N 112.959 112.959 113.867 -0.908 RESID 41 (V): HA 4.797 4.797 4.546 0.251 RESID 41 (V): CA 60.545 60.545 60.419 0.126 RESID 41 (V): CB 30.873 30.873 31.698 -0.825 RESID 41 (V): H 7.257 7.257 7.289 -0.032 RESID 42 (G): N 106.007 106.007 106.727 -0.720 RESID 42 (G): CA 45.513 45.513 44.730 0.783 RESID 42 (G): H 7.489 7.489 7.403 0.086 RESID 43 (A): N 125.114 125.114 121.555 3.559 RESID 43 (A): HA 4.005 4.005 4.044 -0.039 RESID 43 (A): CA 53.438 53.438 51.026 2.413 RESID 43 (A): CB 18.598 18.598 19.511 -0.913 RESID 43 (A): H 7.285 7.285 7.469 -0.184 RESID 44 (Q): N 117.389 117.389 120.546 -3.157 RESID 44 (Q): HA 4.596 4.596 4.309 0.287 RESID 44 (Q): CA 55.699 55.699 55.632 0.067 RESID 44 (Q): CB 31.343 31.343 29.823 1.520 RESID 44 (Q): H 8.881 8.881 8.738 0.143 RESID 45 (K): N 117.973 117.973 120.779 -2.806 RESID 45 (K): HA 4.712 4.712 4.331 0.381 RESID 45 (K): CA 55.501 55.501 55.665 -0.164 RESID 45 (K): CB 35.143 35.143 33.203 1.940 RESID 45 (K): H 7.383 7.383 7.624 -0.241 RESID 46 (D): HA 4.980 4.980 4.781 0.199 RESID 46 (D): CA 55.167 55.167 54.436 0.731 RESID 46 (D): CB 42.182 42.182 41.849 0.333 RESID 47 (T): N 109.235 109.235 109.140 0.095 RESID 47 (T): HA 5.025 5.025 4.982 0.043 RESID 47 (T): CA 59.584 59.584 60.079 -0.495 RESID 47 (T): CB 71.849 71.849 71.634 0.215 RESID 47 (T): H 6.966 6.966 7.375 -0.409 RESID 48 (Y): N 117.638 117.638 116.653 0.985 RESID 48 (Y): HA 4.924 4.924 5.280 -0.356 RESID 48 (Y): CA 57.810 57.810 55.943 1.867 RESID 48 (Y): CB 46.248 46.248 40.414 5.834 RESID 48 (Y): H 8.635 8.635 8.310 0.325 RESID 49 (T): N 111.656 111.656 109.516 2.140 RESID 49 (T): HA 5.112 5.112 4.727 0.385 RESID 49 (T): CA 60.730 60.730 58.597 2.133 RESID 49 (T): CB 70.803 70.803 71.906 -1.103 RESID 49 (T): H 9.277 9.277 8.611 0.666 RESID 50 (M): N 121.950 121.950 120.111 1.839 RESID 50 (M): HA 4.481 4.481 4.091 0.390 RESID 50 (M): CA 57.190 57.190 60.068 -2.878 RESID 50 (M): CB 29.949 29.949 31.698 -1.749 RESID 50 (M): H 9.554 9.554 8.940 0.614 RESID 51 (K): N 118.032 118.032 118.735 -0.703 RESID 51 (K): HA 3.965 3.965 4.034 -0.069 RESID 51 (K): CA 60.249 60.249 59.704 0.545 RESID 51 (K): CB 32.595 32.595 32.151 0.444 RESID 51 (K): H 8.478 8.478 9.108 -0.630 RESID 52 (E): N 120.286 120.286 119.967 0.319 RESID 52 (E): CA 59.621 59.621 59.260 0.361 RESID 52 (E): CB 31.733 31.733 29.850 1.883 RESID 52 (E): H 8.047 8.047 7.620 0.427 RESID 53 (V): N 119.733 119.733 121.158 -1.425 RESID 53 (V): HA 3.388 3.388 3.808 -0.420 RESID 53 (V): CA 68.130 68.130 65.574 2.556 RESID 53 (V): CB 31.205 31.205 31.514 -0.309 RESID 53 (V): H 8.383 8.383 8.467 -0.084 RESID 54 (L): N 117.367 117.367 120.403 -3.036 RESID 54 (L): CA 58.490 58.490 58.181 0.309 RESID 54 (L): CB 41.216 41.216 41.332 -0.116 RESID 54 (L): H 8.612 8.612 7.934 0.678 RESID 55 (F): N 122.765 122.765 120.082 2.683 RESID 55 (F): HA 4.433 4.433 4.008 0.425 RESID 55 (F): CA 61.653 61.653 61.945 -0.292 RESID 55 (F): CB 38.700 38.700 38.949 -0.249 RESID 55 (F): H 8.427 8.427 7.723 0.704 RESID 56 (Y): N 119.383 119.383 116.720 2.663 RESID 56 (Y): HA 3.942 3.942 4.082 -0.140 RESID 56 (Y): CA 62.948 62.948 61.441 1.507 RESID 56 (Y): CB 38.727 38.727 38.169 0.559 RESID 56 (Y): H 8.628 8.628 8.453 0.175 RESID 57 (L): N 120.850 120.850 120.535 0.315 RESID 57 (L): HA 3.944 3.944 4.020 -0.076 RESID 57 (L): CA 58.326 58.326 57.599 0.727 RESID 57 (L): CB 42.771 42.771 41.836 0.935 RESID 57 (L): H 8.866 8.866 8.770 0.096 RESID 58 (G): N 106.768 106.768 105.940 0.828 RESID 58 (G): CA 46.351 46.351 47.073 -0.722 RESID 58 (G): H 8.354 8.354 7.892 0.462 RESID 59 (Q): N 119.028 119.028 121.458 -2.430 RESID 59 (Q): HA 3.854 3.854 3.937 -0.083 RESID 59 (Q): CA 58.288 58.288 58.535 -0.247 RESID 59 (Q): CB 28.461 28.461 27.927 0.534 RESID 59 (Q): H 7.668 7.668 7.555 0.113 RESID 60 (Y): N 123.972 123.972 121.414 2.558 RESID 60 (Y): CA 62.800 62.800 61.974 0.826 RESID 60 (Y): CB 38.530 38.530 38.527 0.003 RESID 60 (Y): H 8.652 8.652 7.762 0.890 RESID 61 (I): N 118.923 118.923 119.403 -0.480 RESID 61 (I): HA 3.070 3.070 3.628 -0.558 RESID 61 (I): CA 65.899 65.899 65.276 0.623 RESID 61 (I): CB 37.826 37.826 37.945 -0.119 RESID 61 (I): H 8.033 8.033 7.865 0.168 RESID 62 (M): N 116.136 116.136 120.063 -3.927 RESID 62 (M): HA 3.961 3.961 4.519 -0.558 RESID 62 (M): CA 59.671 59.671 58.361 1.310 RESID 62 (M): CB 33.546 33.546 31.932 1.614 RESID 62 (M): H 8.188 8.188 8.092 0.096 RESID 63 (T): N 115.445 115.445 114.056 1.389 RESID 63 (T): HA 3.947 3.947 4.016 -0.069 RESID 63 (T): CA 66.131 66.131 66.001 0.130 RESID 63 (T): CB 69.288 69.288 68.698 0.590 RESID 63 (T): H 8.561 8.561 8.441 0.120 RESID 64 (K): N 118.359 118.359 118.588 -0.229 RESID 64 (K): HA 3.995 3.995 4.298 -0.303 RESID 64 (K): CA 56.222 56.222 55.385 0.837 RESID 64 (K): CB 31.144 31.144 32.380 -1.236 RESID 64 (K): H 7.566 7.566 7.438 0.128 RESID 65 (R): N 117.228 117.228 115.730 1.498 RESID 65 (R): HA 3.272 3.272 3.832 -0.560 RESID 65 (R): CA 56.344 56.344 56.283 0.061 RESID 65 (R): CB 26.420 26.420 26.759 -0.339 RESID 65 (R): H 7.495 7.495 7.553 -0.058 RESID 66 (L): N 113.387 113.387 116.209 -2.822 RESID 66 (L): HA 4.225 4.225 4.219 0.006 RESID 66 (L): CA 55.221 55.221 55.395 -0.174 RESID 66 (L): CB 41.930 41.930 42.151 -0.221 RESID 66 (L): H 7.446 7.446 8.234 -0.788 RESID 67 (Y): N 112.524 112.524 115.501 -2.977 RESID 67 (Y): HA 5.199 5.199 4.407 0.792 RESID 67 (Y): CA 53.662 53.662 55.283 -1.621 RESID 67 (Y): CB 39.181 39.181 39.356 -0.175 RESID 67 (Y): H 6.193 6.193 7.189 -0.996 RESID 68 (D): N 123.815 123.815 120.386 3.429 RESID 68 (D): HA 4.418 4.418 4.712 -0.294 RESID 68 (D): CA 54.174 54.174 53.555 0.619 RESID 68 (D): CB 42.901 42.901 43.342 -0.441 RESID 68 (D): H 8.656 8.656 8.494 0.162 RESID 69 (E): N 124.512 124.512 122.943 1.569 RESID 69 (E): HA 4.014 4.014 4.076 -0.062 RESID 69 (E): CA 59.606 59.606 58.335 1.271 RESID 69 (E): CB 30.122 30.122 29.622 0.500 RESID 69 (E): H 8.695 8.695 8.761 -0.066 RESID 70 (K): N 115.928 115.928 116.976 -1.048 RESID 70 (K): HA 4.471 4.471 4.422 0.049 RESID 70 (K): CA 57.113 57.113 56.239 0.874 RESID 70 (K): CB 33.430 33.430 33.641 -0.211 RESID 70 (K): H 8.233 8.233 8.581 -0.348 RESID 71 (Q): N 122.137 122.137 119.326 2.811 RESID 71 (Q): HA 4.709 4.709 4.495 0.214 RESID 71 (Q): CA 53.981 53.981 54.572 -0.591 RESID 71 (Q): CB 29.264 29.264 29.802 -0.538 RESID 71 (Q): H 8.479 8.479 8.557 -0.078 RESID 72 (Q): N 118.771 118.771 123.802 -5.031 RESID 72 (Q): HA 4.712 4.712 4.053 0.659 RESID 72 (Q): CA 59.553 59.553 58.245 1.308 RESID 72 (Q): CB 26.431 26.431 29.095 -2.663 RESID 72 (Q): H 8.470 8.470 8.821 -0.351 RESID 73 (H): N 107.762 107.762 112.249 -4.487 RESID 73 (H): HA 4.591 4.591 4.484 0.107 RESID 73 (H): CA 55.568 55.568 55.035 0.533 RESID 73 (H): CB 31.140 31.140 29.179 1.961 RESID 73 (H): H 7.580 7.580 8.128 -0.548 RESID 74 (I): N 123.627 123.627 120.957 2.670 RESID 74 (I): HA 4.065 4.065 4.241 -0.176 RESID 74 (I): CA 60.355 60.355 58.486 1.869 RESID 74 (I): CB 36.969 36.969 38.511 -1.542 RESID 74 (I): H 7.997 7.997 7.070 0.927 RESID 75 (V): N 125.536 125.536 127.386 -1.850 RESID 75 (V): HA 3.677 3.677 4.076 -0.399 RESID 75 (V): CA 60.825 60.825 61.279 -0.454 RESID 75 (V): CB 32.335 32.335 31.633 0.702 RESID 75 (V): H 8.317 8.317 8.586 -0.269 RESID 76 (Y): N 125.565 125.565 129.306 -3.741 RESID 76 (Y): HA 4.651 4.651 4.436 0.215 RESID 76 (Y): CA 61.439 61.439 60.921 0.518 RESID 76 (Y): CB 38.643 38.643 39.081 -0.438 RESID 76 (Y): H 8.286 8.286 8.376 -0.090 RESID 77 (C): N 116.918 116.918 114.891 2.027 RESID 77 (C): HA 4.792 4.792 4.029 0.763 RESID 77 (C): CA 56.171 56.171 59.914 -3.744 RESID 77 (C): CB 29.070 29.070 25.294 3.776 RESID 77 (C): H 8.469 8.469 8.631 -0.162 RESID 78 (S): N 116.190 116.190 115.849 0.341 RESID 78 (S): HA 4.350 4.350 4.383 -0.033 RESID 78 (S): CA 59.984 59.984 60.809 -0.825 RESID 78 (S): CB 63.259 63.259 62.889 0.370 RESID 78 (S): H 7.806 7.806 8.732 -0.926 RESID 79 (N): HA 4.633 4.633 4.833 -0.200 RESID 79 (N): CA 53.536 53.536 53.003 0.533 RESID 79 (N): CB 37.889 37.889 38.511 -0.622 RESID 80 (D): N 118.119 118.119 116.324 1.795 RESID 80 (D): HA 4.865 4.865 4.862 0.003 RESID 80 (D): CA 53.262 53.262 52.784 0.478 RESID 80 (D): CB 47.111 47.111 43.680 3.431 RESID 80 (D): H 7.695 7.695 7.414 0.281 RESID 81 (L): N 129.630 129.630 121.554 8.076 RESID 81 (L): HA 4.229 4.229 4.508 -0.279 RESID 81 (L): CA 58.210 58.210 55.804 2.406 RESID 81 (L): CB 42.285 42.285 42.414 -0.130 RESID 81 (L): H 8.583 8.583 8.351 0.232 RESID 82 (L): N 118.377 118.377 121.289 -2.912 RESID 82 (L): HA 3.678 3.678 3.720 -0.042 RESID 82 (L): CA 58.055 58.055 58.193 -0.138 RESID 82 (L): CB 42.490 42.490 41.567 0.923 RESID 82 (L): H 9.935 9.935 9.130 0.805 RESID 83 (G): N 106.970 106.970 104.303 2.667 RESID 83 (G): CA 47.928 47.928 47.129 0.799 RESID 83 (G): H 7.852 7.852 7.921 -0.069 RESID 84 (D): N 123.256 123.256 123.605 -0.349 RESID 84 (D): HA 4.425 4.425 4.500 -0.075 RESID 84 (D): CA 56.925 56.925 57.156 -0.231 RESID 84 (D): CB 40.098 40.098 40.821 -0.723 RESID 84 (D): H 7.606 7.606 8.050 -0.444 RESID 85 (L): N 118.775 118.775 121.365 -2.590 RESID 85 (L): HA 4.147 4.147 4.051 0.096 RESID 85 (L): CA 57.252 57.252 57.803 -0.551 RESID 85 (L): CB 41.605 41.605 41.987 -0.382 RESID 85 (L): H 8.039 8.039 8.149 -0.110 RESID 86 (F): N 117.692 117.692 113.816 3.876 RESID 86 (F): HA 4.533 4.533 4.374 0.159 RESID 86 (F): CA 56.831 56.831 57.959 -1.128 RESID 86 (F): CB 38.187 38.187 38.892 -0.705 RESID 86 (F): H 8.685 8.685 7.919 0.766 RESID 87 (G): N 108.119 108.119 106.800 1.319 RESID 87 (G): CA 46.403 46.403 45.043 1.360 RESID 87 (G): H 8.341 8.341 8.197 0.144 RESID 88 (V): N 108.539 108.539 115.416 -6.877 RESID 88 (V): HA 5.014 5.014 4.829 0.185 RESID 88 (V): CA 57.074 57.074 58.544 -1.470 RESID 88 (V): CB 34.907 34.907 32.734 2.173 RESID 88 (V): H 7.151 7.151 7.867 -0.716 RESID 89 (P): HA 4.490 4.490 4.600 -0.110 RESID 89 (P): CA 63.290 63.290 64.663 -1.373 RESID 89 (P): CB 32.126 32.126 32.101 0.025 RESID 90 (S): N 111.503 111.503 110.981 0.522 RESID 90 (S): HA 5.449 5.449 5.601 -0.152 RESID 90 (S): CA 56.830 56.830 57.493 -0.663 RESID 90 (S): CB 65.061 65.061 66.267 -1.206 RESID 90 (S): H 7.340 7.340 7.688 -0.348 RESID 91 (F): N 114.715 114.715 116.381 -1.666 RESID 91 (F): HA 4.903 4.903 4.993 -0.090 RESID 91 (F): CA 56.704 56.704 57.197 -0.493 RESID 91 (F): CB 40.454 40.454 42.054 -1.600 RESID 91 (F): H 8.490 8.490 9.112 -0.622 RESID 92 (S): N 112.135 112.135 118.630 -6.495 RESID 92 (S): HA 5.815 5.815 5.050 0.765 RESID 92 (S): CA 53.850 53.850 56.357 -2.507 RESID 92 (S): CB 64.337 64.337 64.213 0.124 RESID 92 (S): H 8.746 8.746 8.769 -0.023 RESID 93 (V): N 128.542 128.542 123.262 5.280 RESID 93 (V): HA 4.069 4.069 4.067 0.002 RESID 93 (V): CA 64.409 64.409 65.189 -0.780 RESID 93 (V): CB 32.670 32.670 31.378 1.292 RESID 93 (V): H 10.537 10.537 8.231 2.306 RESID 94 (K): N 113.211 113.211 116.606 -3.395 RESID 94 (K): HA 4.156 4.156 4.189 -0.033 RESID 94 (K): CA 57.434 57.434 56.002 1.431 RESID 94 (K): CB 32.351 32.351 32.163 0.188 RESID 94 (K): H 8.006 8.006 8.236 -0.230 RESID 95 (E): N 120.897 120.897 120.486 0.411 RESID 95 (E): HA 4.541 4.541 4.364 0.177 RESID 95 (E): CA 54.536 54.536 54.886 -0.350 RESID 95 (E): CB 27.570 27.570 27.484 0.086 RESID 95 (E): H 7.610 7.610 7.662 -0.052 RESID 96 (H): N 120.577 120.577 122.427 -1.850 RESID 96 (H): CA 59.300 59.300 59.719 -0.419 RESID 96 (H): CB 31.294 31.294 29.962 1.332 RESID 96 (H): H 7.573 7.573 7.598 -0.025 RESID 97 (R): HA 4.041 4.041 3.828 0.213 RESID 97 (R): CA 59.364 59.364 59.841 -0.477 RESID 97 (R): CB 28.976 28.976 29.690 -0.714 RESID 98 (K): N 119.203 119.203 120.886 -1.683 RESID 98 (K): HA 4.024 4.024 4.368 -0.344 RESID 98 (K): CA 59.445 59.445 58.396 1.049 RESID 98 (K): CB 32.440 32.440 32.033 0.406 RESID 98 (K): H 7.564 7.564 7.508 0.056 RESID 99 (I): N 119.815 119.815 121.730 -1.915 RESID 99 (I): HA 3.158 3.158 3.824 -0.666 RESID 99 (I): CA 65.558 65.558 63.798 1.760 RESID 99 (I): CB 37.203 37.203 36.829 0.374 RESID 99 (I): H 7.534 7.534 8.234 -0.700 RESID 100 (Y): N 117.378 117.378 118.026 -0.648 RESID 100 (Y): HA 3.844 3.844 4.279 -0.435 RESID 100 (Y): CA 62.399 62.399 59.720 2.679 RESID 100 (Y): CB 36.968 36.968 37.407 -0.439 RESID 100 (Y): H 7.822 7.822 8.633 -0.811 RESID 101 (T): N 114.634 114.634 112.496 2.138 RESID 101 (T): HA 3.897 3.897 4.053 -0.156 RESID 101 (T): CA 67.236 67.236 65.843 1.393 RESID 101 (T): CB 68.781 68.781 68.600 0.181 RESID 101 (T): H 8.150 8.150 8.049 0.101 RESID 102 (M): N 120.935 120.935 120.963 -0.028 RESID 102 (M): HA 3.692 3.692 4.122 -0.430 RESID 102 (M): CA 59.971 59.971 59.042 0.929 RESID 102 (M): CB 30.449 30.449 32.696 -2.247 RESID 102 (M): H 7.741 7.741 8.154 -0.413 RESID 103 (I): N 119.603 119.603 118.726 0.877 RESID 103 (I): HA 3.405 3.405 3.364 0.041 RESID 103 (I): CA 66.696 66.696 64.250 2.446 RESID 103 (I): CB 37.731 37.731 38.151 -0.420 RESID 103 (I): H 7.924 7.924 7.452 0.472 RESID 104 (Y): N 119.183 119.183 119.870 -0.687 RESID 104 (Y): HA 4.143 4.143 4.063 0.080 RESID 104 (Y): CA 61.474 61.474 61.216 0.258 RESID 104 (Y): CB 37.360 37.360 38.442 -1.082 RESID 104 (Y): H 8.863 8.863 8.511 0.352 RESID 105 (R): N 116.526 116.526 118.159 -1.633 RESID 105 (R): HA 4.347 4.347 3.753 0.594 RESID 105 (R): CA 58.366 58.366 58.704 -0.338 RESID 105 (R): CB 30.345 30.345 30.325 0.020 RESID 105 (R): H 7.540 7.540 8.039 -0.499 RESID 106 (N): N 117.310 117.310 116.268 1.042 RESID 106 (N): HA 4.828 4.828 4.716 0.112 RESID 106 (N): CA 54.375 54.375 53.316 1.058 RESID 106 (N): CB 41.987 41.987 40.238 1.749 RESID 106 (N): H 8.369 8.369 7.619 0.750 RESID 107 (L): N 118.221 118.221 116.947 1.274 RESID 107 (L): HA 4.998 4.998 5.265 -0.267 RESID 107 (L): CA 53.585 53.585 53.210 0.375 RESID 107 (L): CB 43.653 43.653 44.203 -0.550 RESID 107 (L): H 7.295 7.295 7.269 0.026 RESID 108 (V): N 122.315 122.315 120.483 1.832 RESID 108 (V): HA 3.973 3.973 4.086 -0.113 RESID 108 (V): CA 63.403 63.403 61.810 1.593 RESID 108 (V): CB 32.361 32.361 31.732 0.629 RESID 108 (V): H 9.067 9.067 8.598 0.469 N HA C CA CB H RESID 5 (N): -0.107 -0.156 ----- 0.544 -1.254 -0.038 RESID 6 (M): 0.459 0.057 ----- -0.302 -0.429 -0.199 RESID 7 (S): 1.653 -0.185 ----- 1.367 0.654 0.383 RESID 8 (V): 2.392 0.009 ----- 0.484 1.093 0.134 RESID 9 (P): ----- 0.051 ----- -0.542 1.872 ----- RESID 10 (T): -2.290 -0.105 ----- 0.175 0.097 0.282 RESID 11 (D): 0.409 -0.191 ----- 0.740 -1.262 0.621 RESID 12 (G): 0.276 ----- ----- 1.175 ----- 0.107 RESID 13 (A): -1.043 -0.002 ----- 0.834 0.407 -0.046 RESID 14 (V): -2.684 0.075 ----- 0.328 2.643 0.226 RESID 15 (T): -1.601 -0.563 ----- 0.444 0.861 0.270 RESID 16 (T): -3.861 ----- ----- -1.454 0.101 0.066 RESID 18 (Q): ----- -0.330 ----- 0.758 -1.186 ----- RESID 19 (I): 3.316 0.092 ----- 0.179 0.453 -0.100 RESID 20 (P): ----- -0.017 ----- 0.279 1.201 ----- RESID 21 (A): -2.903 -0.313 ----- 1.726 -0.803 0.371 RESID 22 (S): -5.620 -0.602 ----- 0.652 -0.125 -0.271 RESID 23 (E): -3.994 0.176 ----- -0.070 0.183 -0.232 RESID 24 (Q): -3.189 ----- ----- 0.383 0.414 -0.226 RESID 25 (E): ----- ----- ----- 0.631 1.059 ----- RESID 26 (T): -0.946 -0.076 ----- 0.416 0.285 0.470 RESID 27 (L): -0.835 0.297 ----- -0.858 2.172 0.095 RESID 28 (V): -0.730 0.328 ----- -0.020 0.700 1.410 RESID 29 (R): 1.059 0.263 ----- -0.239 1.484 0.677 RESID 32 (P): ----- -0.062 ----- 1.197 1.184 ----- RESID 33 (L): 2.790 0.133 ----- 0.767 -0.183 0.742 RESID 34 (L): 0.054 0.008 ----- -0.764 -0.943 0.069 RESID 35 (L): -1.680 0.013 ----- -0.381 -0.029 0.087 RESID 36 (K): -0.849 -0.011 ----- -0.425 -0.047 -0.337 RESID 37 (L): 4.807 -0.235 ----- 2.562 0.301 0.300 RESID 38 (L): 0.434 -0.166 ----- -0.061 -1.667 -0.053 RESID 39 (K): 0.329 0.036 ----- 1.094 -0.216 0.641 RESID 40 (S): 2.431 0.116 ----- 0.571 -0.643 0.239 RESID 41 (V): -0.908 0.251 ----- 0.126 -0.825 -0.032 RESID 42 (G): -0.720 ----- ----- 0.783 ----- 0.086 RESID 43 (A): 3.559 -0.039 ----- 2.413 -0.913 -0.184 RESID 44 (Q): -3.157 0.287 ----- 0.067 1.520 0.143 RESID 45 (K): -2.806 0.381 ----- -0.164 1.940 -0.241 RESID 46 (D): ----- 0.199 ----- 0.731 0.333 ----- RESID 47 (T): 0.095 0.043 ----- -0.495 0.215 -0.409 RESID 48 (Y): 0.985 -0.356 ----- 1.867 5.834 0.325 RESID 49 (T): 2.140 0.385 ----- 2.133 -1.103 0.666 RESID 50 (M): 1.839 0.390 ----- -2.878 -1.749 0.614 RESID 51 (K): -0.703 -0.069 ----- 0.545 0.444 -0.630 RESID 52 (E): 0.319 ----- ----- 0.361 1.883 0.427 RESID 53 (V): -1.425 -0.420 ----- 2.556 -0.309 -0.084 RESID 54 (L): -3.036 ----- ----- 0.309 -0.116 0.678 RESID 55 (F): 2.683 0.425 ----- -0.292 -0.249 0.704 RESID 56 (Y): 2.663 -0.140 ----- 1.507 0.559 0.175 RESID 57 (L): 0.315 -0.076 ----- 0.727 0.935 0.096 RESID 58 (G): 0.828 ----- ----- -0.722 ----- 0.462 RESID 59 (Q): -2.430 -0.083 ----- -0.247 0.534 0.113 RESID 60 (Y): 2.558 ----- ----- 0.826 0.003 0.890 RESID 61 (I): -0.480 -0.558 ----- 0.623 -0.119 0.168 RESID 62 (M): -3.927 -0.558 ----- 1.310 1.614 0.096 RESID 63 (T): 1.389 -0.069 ----- 0.130 0.590 0.120 RESID 64 (K): -0.229 -0.303 ----- 0.837 -1.236 0.128 RESID 65 (R): 1.498 -0.560 ----- 0.061 -0.339 -0.058 RESID 66 (L): -2.822 0.006 ----- -0.174 -0.221 -0.788 RESID 67 (Y): -2.977 0.792 ----- -1.621 -0.175 -0.996 RESID 68 (D): 3.429 -0.294 ----- 0.619 -0.441 0.162 RESID 69 (E): 1.569 -0.062 ----- 1.271 0.500 -0.066 RESID 70 (K): -1.048 0.049 ----- 0.874 -0.211 -0.348 RESID 71 (Q): 2.811 0.214 ----- -0.591 -0.538 -0.078 RESID 72 (Q): -5.031 0.659 ----- 1.308 -2.663 -0.351 RESID 73 (H): -4.487 0.107 ----- 0.533 1.961 -0.548 RESID 74 (I): 2.670 -0.176 ----- 1.869 -1.542 0.927 RESID 75 (V): -1.850 -0.399 ----- -0.454 0.702 -0.269 RESID 76 (Y): -3.741 0.215 ----- 0.518 -0.438 -0.090 RESID 77 (C): 2.027 0.763 ----- -3.744 3.776 -0.162 RESID 78 (S): 0.341 -0.033 ----- -0.825 0.370 -0.926 RESID 79 (N): ----- -0.200 ----- 0.533 -0.622 ----- RESID 80 (D): 1.795 0.003 ----- 0.478 3.431 0.281 RESID 81 (L): 8.076 -0.279 ----- 2.406 -0.130 0.232 RESID 82 (L): -2.912 -0.042 ----- -0.138 0.923 0.805 RESID 83 (G): 2.667 ----- ----- 0.799 ----- -0.069 RESID 84 (D): -0.349 -0.075 ----- -0.231 -0.723 -0.444 RESID 85 (L): -2.590 0.096 ----- -0.551 -0.382 -0.110 RESID 86 (F): 3.876 0.159 ----- -1.128 -0.705 0.766 RESID 87 (G): 1.319 ----- ----- 1.360 ----- 0.144 RESID 88 (V): -6.877 0.185 ----- -1.470 2.173 -0.716 RESID 89 (P): ----- -0.110 ----- -1.373 0.025 ----- RESID 90 (S): 0.522 -0.152 ----- -0.663 -1.206 -0.348 RESID 91 (F): -1.666 -0.090 ----- -0.493 -1.600 -0.622 RESID 92 (S): -6.495 0.765 ----- -2.507 0.124 -0.023 RESID 93 (V): 5.280 0.002 ----- -0.780 1.292 2.306 RESID 94 (K): -3.395 -0.033 ----- 1.431 0.188 -0.230 RESID 95 (E): 0.411 0.177 ----- -0.350 0.086 -0.052 RESID 96 (H): -1.850 ----- ----- -0.419 1.332 -0.025 RESID 97 (R): ----- 0.213 ----- -0.477 -0.714 ----- RESID 98 (K): -1.683 -0.344 ----- 1.049 0.406 0.056 RESID 99 (I): -1.915 -0.666 ----- 1.760 0.374 -0.700 RESID 100 (Y): -0.648 -0.435 ----- 2.679 -0.439 -0.811 RESID 101 (T): 2.138 -0.156 ----- 1.393 0.181 0.101 RESID 102 (M): -0.028 -0.430 ----- 0.929 -2.247 -0.413 RESID 103 (I): 0.877 0.041 ----- 2.446 -0.420 0.472 RESID 104 (Y): -0.687 0.080 ----- 0.258 -1.082 0.352 RESID 105 (R): -1.633 0.594 ----- -0.338 0.020 -0.499 RESID 106 (N): 1.042 0.112 ----- 1.058 1.749 0.750 RESID 107 (L): 1.274 -0.267 ----- 0.375 -0.550 0.026 RESID 108 (V): 1.832 -0.113 ----- 1.593 0.629 0.469 DATA CS_STAT_INFO N RMS: 2.637 ppm Count: 92 Average Difference: 0.235 +/- 2.641 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 100 Average Difference: 0.007 +/- 0.334 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: 1.161 ppm Count: 102 Average Difference: -0.342 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 97 Average Difference: -0.216 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 92 Average Difference: -0.088 +/- 0.502 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.290 0.010 RESID 4 (T): CA 61.960 61.960 62.579 -0.619 RESID 4 (T): CB 69.667 69.667 69.377 0.290 RESID 5 (N): N 120.955 120.955 121.953 -0.998 RESID 5 (N): HA 4.703 4.703 4.749 -0.046 RESID 5 (N): CA 53.451 53.451 52.817 0.634 RESID 5 (N): CB 38.633 38.633 38.090 0.543 RESID 5 (N): H 8.547 8.547 8.253 0.294 RESID 6 (M): N 120.865 120.865 122.842 -1.977 RESID 6 (M): HA 4.508 4.508 4.491 0.017 RESID 6 (M): CA 55.464 55.464 54.397 1.067 RESID 6 (M): CB 32.690 32.690 32.498 0.192 RESID 6 (M): H 8.376 8.376 7.810 0.566 RESID 7 (S): N 117.571 117.571 121.165 -3.594 RESID 7 (S): HA 4.447 4.447 4.505 -0.058 RESID 7 (S): CA 58.409 58.409 57.901 0.508 RESID 7 (S): CB 63.762 63.762 62.278 1.484 RESID 7 (S): H 8.383 8.383 8.448 -0.065 RESID 8 (V): N 123.292 123.292 124.228 -0.936 RESID 8 (V): HA 4.445 4.445 4.551 -0.106 RESID 8 (V): CA 59.848 59.848 58.878 0.970 RESID 8 (V): CB 32.663 32.663 31.491 1.172 RESID 8 (V): H 8.230 8.230 7.757 0.473 RESID 9 (P): HA 4.479 4.479 4.434 0.045 RESID 9 (P): CA 63.289 63.289 63.577 -0.288 RESID 9 (P): CB 32.259 32.259 32.047 0.211 RESID 10 (T): N 114.464 114.464 118.703 -4.239 RESID 10 (T): HA 4.308 4.308 4.516 -0.208 RESID 10 (T): CA 61.922 61.922 62.198 -0.276 RESID 10 (T): CB 69.803 69.803 69.434 0.369 RESID 10 (T): H 8.366 8.366 8.301 0.065 RESID 11 (D): N 122.670 122.670 123.638 -0.968 RESID 11 (D): HA 4.596 4.596 4.830 -0.234 RESID 11 (D): CA 54.476 54.476 54.181 0.295 RESID 11 (D): CB 41.106 41.106 42.421 -1.315 RESID 11 (D): H 8.405 8.405 8.361 0.044 RESID 12 (G): N 109.721 109.721 109.600 0.121 RESID 12 (G): CA 45.317 45.317 45.387 -0.070 RESID 12 (G): H 8.417 8.417 8.372 0.045 RESID 13 (A): N 123.725 123.725 124.489 -0.764 RESID 13 (A): HA 4.321 4.321 4.586 -0.265 RESID 13 (A): CA 52.513 52.513 52.109 0.404 RESID 13 (A): CB 19.270 19.270 20.100 -0.830 RESID 13 (A): H 8.171 8.171 8.110 0.061 RESID 14 (V): N 119.783 119.783 119.005 0.778 RESID 14 (V): HA 4.180 4.180 3.805 0.375 RESID 14 (V): CA 62.268 62.268 64.126 -1.858 RESID 14 (V): CB 32.799 32.799 31.607 1.192 RESID 14 (V): H 8.253 8.253 8.429 -0.176 RESID 15 (T): N 118.563 118.563 113.813 4.750 RESID 15 (T): HA 4.442 4.442 4.410 0.032 RESID 15 (T): CA 61.689 61.689 60.874 0.815 RESID 15 (T): CB 69.813 69.813 68.641 1.172 RESID 15 (T): H 8.399 8.399 7.719 0.680 RESID 16 (T): N 116.582 116.582 123.633 -7.051 RESID 16 (T): CA 61.762 61.762 62.983 -1.221 RESID 16 (T): CB 69.914 69.914 68.694 1.220 RESID 16 (T): H 8.265 8.265 8.541 -0.276 RESID 18 (Q): HA 4.330 4.330 4.314 0.016 RESID 18 (Q): CA 55.618 55.618 56.239 -0.621 RESID 18 (Q): CB 29.551 29.551 27.754 1.797 RESID 19 (I): N 124.521 124.521 125.396 -0.875 RESID 19 (I): HA 4.391 4.391 4.473 -0.082 RESID 19 (I): CA 58.717 58.717 57.892 0.825 RESID 19 (I): CB 38.465 38.465 39.601 -1.136 RESID 19 (I): H 8.311 8.311 7.773 0.538 RESID 20 (P): HA 4.383 4.383 4.455 -0.072 RESID 20 (P): CA 63.079 63.079 62.781 0.298 RESID 20 (P): CB 32.211 32.211 31.804 0.407 RESID 21 (A): N 125.242 125.242 129.587 -4.345 RESID 21 (A): HA 4.251 4.251 4.420 -0.169 RESID 21 (A): CA 52.951 52.951 51.265 1.686 RESID 21 (A): CB 19.009 19.009 18.327 0.682 RESID 21 (A): H 8.583 8.583 8.381 0.202 RESID 22 (S): N 114.635 114.635 117.555 -2.920 RESID 22 (S): HA 3.851 3.851 4.397 -0.546 RESID 22 (S): CA 58.460 58.460 58.308 0.152 RESID 22 (S): CB 63.744 63.744 63.737 0.007 RESID 22 (S): H 8.399 8.399 7.981 0.418 RESID 23 (E): N 122.663 122.663 125.969 -3.306 RESID 23 (E): HA 4.313 4.313 4.219 0.094 RESID 23 (E): CA 56.549 56.549 56.829 -0.280 RESID 23 (E): CB 29.947 29.947 29.863 0.084 RESID 23 (E): H 8.488 8.488 8.630 -0.142 RESID 24 (Q): N 120.746 120.746 123.315 -2.569 RESID 24 (Q): CA 56.388 56.388 54.768 1.620 RESID 24 (Q): CB 29.579 29.579 30.618 -1.039 RESID 24 (Q): H 8.327 8.327 8.563 -0.236 RESID 25 (E): CA 56.318 56.318 56.908 -0.590 RESID 25 (E): CB 30.668 30.668 29.608 1.060 RESID 26 (T): N 118.733 118.733 121.090 -2.357 RESID 26 (T): HA 4.118 4.118 4.451 -0.333 RESID 26 (T): CA 63.422 63.422 61.523 1.899 RESID 26 (T): CB 69.839 69.839 69.498 0.341 RESID 26 (T): H 8.368 8.368 8.413 -0.045 RESID 27 (L): N 126.160 126.160 129.771 -3.611 RESID 27 (L): HA 4.759 4.759 4.828 -0.069 RESID 27 (L): CA 53.926 53.926 54.329 -0.403 RESID 27 (L): CB 43.175 43.175 42.379 0.796 RESID 27 (L): H 8.467 8.467 8.686 -0.219 RESID 28 (V): N 117.252 117.252 118.315 -1.063 RESID 28 (V): HA 4.722 4.722 4.493 0.229 RESID 28 (V): CA 59.080 59.080 59.312 -0.232 RESID 28 (V): CB 34.392 34.392 34.218 0.174 RESID 28 (V): H 9.896 9.896 9.064 0.832 RESID 29 (R): N 122.567 122.567 122.320 0.247 RESID 29 (R): HA 5.218 5.218 4.906 0.312 RESID 29 (R): CA 52.544 52.544 52.108 0.436 RESID 29 (R): CB 32.751 32.751 29.238 3.513 RESID 29 (R): H 9.111 9.111 8.392 0.719 RESID 32 (P): HA 4.094 4.094 4.164 -0.070 RESID 32 (P): CA 67.170 67.170 65.853 1.317 RESID 32 (P): CB 32.741 32.741 31.519 1.222 RESID 33 (L): N 118.835 118.835 116.523 2.312 RESID 33 (L): HA 4.208 4.208 4.025 0.183 RESID 33 (L): CA 58.299 58.299 57.699 0.600 RESID 33 (L): CB 41.232 41.232 41.372 -0.140 RESID 33 (L): H 8.806 8.806 8.005 0.801 RESID 34 (L): N 119.527 119.527 118.819 0.708 RESID 34 (L): HA 4.055 4.055 3.993 0.062 RESID 34 (L): CA 57.006 57.006 57.974 -0.968 RESID 34 (L): CB 40.439 40.439 41.304 -0.865 RESID 34 (L): H 7.749 7.749 7.585 0.164 RESID 35 (L): N 119.928 119.928 121.032 -1.104 RESID 35 (L): HA 3.830 3.830 4.029 -0.199 RESID 35 (L): CA 58.219 58.219 58.541 -0.322 RESID 35 (L): CB 41.507 41.507 41.207 0.300 RESID 35 (L): H 8.667 8.667 8.639 0.028 RESID 36 (K): N 118.343 118.343 119.041 -0.698 RESID 36 (K): HA 3.848 3.848 4.051 -0.203 RESID 36 (K): CA 59.677 59.677 59.297 0.380 RESID 36 (K): CB 32.300 32.300 31.499 0.801 RESID 36 (K): H 7.953 7.953 8.592 -0.639 RESID 37 (L): N 121.579 121.579 119.333 2.246 RESID 37 (L): HA 3.706 3.706 4.014 -0.308 RESID 37 (L): CA 59.875 59.875 57.420 2.455 RESID 37 (L): CB 41.170 41.170 40.652 0.518 RESID 37 (L): H 7.523 7.523 7.360 0.163 RESID 38 (L): N 120.817 120.817 120.630 0.187 RESID 38 (L): HA 3.591 3.591 3.710 -0.119 RESID 38 (L): CA 58.117 58.117 58.401 -0.284 RESID 38 (L): CB 39.584 39.584 40.612 -1.028 RESID 38 (L): H 8.376 8.376 8.417 -0.041 RESID 39 (K): N 117.615 117.615 117.766 -0.151 RESID 39 (K): HA 4.305 4.305 4.351 -0.046 RESID 39 (K): CA 59.290 59.290 58.730 0.560 RESID 39 (K): CB 32.095 32.095 32.223 -0.128 RESID 39 (K): H 8.825 8.825 8.425 0.400 RESID 40 (S): N 117.257 117.257 116.188 1.069 RESID 40 (S): HA 4.417 4.417 4.283 0.134 RESID 40 (S): CA 61.764 61.764 61.440 0.324 RESID 40 (S): CB 62.840 62.840 63.447 -0.607 RESID 40 (S): H 7.968 7.968 7.859 0.109 RESID 41 (V): N 112.959 112.959 113.569 -0.610 RESID 41 (V): HA 4.797 4.797 4.542 0.255 RESID 41 (V): CA 60.545 60.545 61.358 -0.814 RESID 41 (V): CB 30.873 30.873 31.693 -0.820 RESID 41 (V): H 7.257 7.257 7.252 0.005 RESID 42 (G): N 106.007 106.007 107.244 -1.237 RESID 42 (G): CA 45.513 45.513 44.727 0.786 RESID 42 (G): H 7.489 7.489 7.464 0.025 RESID 43 (A): N 125.114 125.114 122.405 2.709 RESID 43 (A): HA 4.005 4.005 3.990 0.015 RESID 43 (A): CA 53.438 53.438 51.023 2.415 RESID 43 (A): CB 18.598 18.598 19.080 -0.482 RESID 43 (A): H 7.285 7.285 7.583 -0.298 RESID 44 (Q): N 117.389 117.389 121.609 -4.220 RESID 44 (Q): HA 4.596 4.596 4.358 0.238 RESID 44 (Q): CA 55.699 55.699 55.984 -0.285 RESID 44 (Q): CB 31.343 31.343 29.526 1.817 RESID 44 (Q): H 8.881 8.881 8.752 0.129 RESID 45 (K): N 117.973 117.973 120.053 -2.080 RESID 45 (K): HA 4.712 4.712 4.234 0.478 RESID 45 (K): CA 55.501 55.501 55.708 -0.207 RESID 45 (K): CB 35.143 35.143 33.337 1.806 RESID 45 (K): H 7.383 7.383 7.809 -0.426 RESID 46 (D): HA 4.980 4.980 4.616 0.364 RESID 46 (D): CA 55.167 55.167 54.405 0.762 RESID 46 (D): CB 42.182 42.182 41.913 0.269 RESID 47 (T): N 109.235 109.235 109.329 -0.094 RESID 47 (T): HA 5.025 5.025 4.355 0.670 RESID 47 (T): CA 59.584 59.584 59.882 -0.298 RESID 47 (T): CB 71.849 71.849 71.874 -0.025 RESID 47 (T): H 6.966 6.966 6.900 0.066 RESID 48 (Y): N 117.638 117.638 121.276 -3.638 RESID 48 (Y): HA 4.924 4.924 4.899 0.025 RESID 48 (Y): CA 57.810 57.810 56.618 1.192 RESID 48 (Y): CB 46.248 46.248 41.998 4.250 RESID 48 (Y): H 8.635 8.635 8.030 0.605 RESID 49 (T): N 111.656 111.656 112.585 -0.929 RESID 49 (T): HA 5.112 5.112 5.478 -0.366 RESID 49 (T): CA 60.730 60.730 59.358 1.372 RESID 49 (T): CB 70.803 70.803 70.852 -0.049 RESID 49 (T): H 9.277 9.277 9.521 -0.244 RESID 50 (M): N 121.950 121.950 119.896 2.054 RESID 50 (M): HA 4.481 4.481 4.155 0.326 RESID 50 (M): CA 57.190 57.190 57.910 -0.720 RESID 50 (M): CB 29.949 29.949 31.401 -1.452 RESID 50 (M): H 9.554 9.554 8.984 0.570 RESID 51 (K): N 118.032 118.032 118.817 -0.785 RESID 51 (K): HA 3.965 3.965 3.923 0.042 RESID 51 (K): CA 60.249 60.249 59.406 0.843 RESID 51 (K): CB 32.595 32.595 31.737 0.858 RESID 51 (K): H 8.478 8.478 8.399 0.079 RESID 52 (E): N 120.286 120.286 120.248 0.038 RESID 52 (E): CA 59.621 59.621 59.294 0.327 RESID 52 (E): CB 31.733 31.733 29.844 1.889 RESID 52 (E): H 8.047 8.047 7.658 0.389 RESID 53 (V): N 119.733 119.733 120.745 -1.012 RESID 53 (V): HA 3.388 3.388 3.659 -0.271 RESID 53 (V): CA 68.130 68.130 66.750 1.380 RESID 53 (V): CB 31.205 31.205 31.516 -0.311 RESID 53 (V): H 8.383 8.383 7.850 0.533 RESID 54 (L): N 117.367 117.367 120.153 -2.786 RESID 54 (L): CA 58.490 58.490 57.691 0.799 RESID 54 (L): CB 41.216 41.216 41.189 0.027 RESID 54 (L): H 8.612 8.612 7.563 1.049 RESID 55 (F): N 122.765 122.765 117.011 5.754 RESID 55 (F): HA 4.433 4.433 4.063 0.370 RESID 55 (F): CA 61.653 61.653 61.724 -0.071 RESID 55 (F): CB 38.700 38.700 38.023 0.677 RESID 55 (F): H 8.427 8.427 7.383 1.044 RESID 56 (Y): N 119.383 119.383 117.346 2.037 RESID 56 (Y): HA 3.942 3.942 4.312 -0.370 RESID 56 (Y): CA 62.948 62.948 61.736 1.212 RESID 56 (Y): CB 38.727 38.727 38.186 0.541 RESID 56 (Y): H 8.628 8.628 8.566 0.062 RESID 57 (L): N 120.850 120.850 120.110 0.740 RESID 57 (L): HA 3.944 3.944 4.082 -0.138 RESID 57 (L): CA 58.326 58.326 57.428 0.897 RESID 57 (L): CB 42.771 42.771 41.825 0.946 RESID 57 (L): H 8.866 8.866 8.887 -0.021 RESID 58 (G): N 106.768 106.768 106.635 0.133 RESID 58 (G): CA 46.351 46.351 47.175 -0.824 RESID 58 (G): H 8.354 8.354 7.917 0.437 RESID 59 (Q): N 119.028 119.028 121.720 -2.692 RESID 59 (Q): HA 3.854 3.854 4.093 -0.239 RESID 59 (Q): CA 58.288 58.288 58.747 -0.459 RESID 59 (Q): CB 28.461 28.461 28.090 0.371 RESID 59 (Q): H 7.668 7.668 7.791 -0.123 RESID 60 (Y): N 123.972 123.972 121.663 2.309 RESID 60 (Y): CA 62.800 62.800 61.978 0.822 RESID 60 (Y): CB 38.530 38.530 38.377 0.153 RESID 60 (Y): H 8.652 8.652 7.992 0.660 RESID 61 (I): N 118.923 118.923 118.601 0.322 RESID 61 (I): HA 3.070 3.070 3.554 -0.484 RESID 61 (I): CA 65.899 65.899 65.075 0.824 RESID 61 (I): CB 37.826 37.826 38.131 -0.305 RESID 61 (I): H 8.033 8.033 8.029 0.004 RESID 62 (M): N 116.136 116.136 119.560 -3.424 RESID 62 (M): HA 3.961 3.961 4.508 -0.547 RESID 62 (M): CA 59.671 59.671 59.356 0.315 RESID 62 (M): CB 33.546 33.546 33.038 0.508 RESID 62 (M): H 8.188 8.188 8.458 -0.270 RESID 63 (T): N 115.445 115.445 113.695 1.750 RESID 63 (T): HA 3.947 3.947 4.036 -0.089 RESID 63 (T): CA 66.131 66.131 65.635 0.496 RESID 63 (T): CB 69.288 69.288 68.678 0.610 RESID 63 (T): H 8.561 8.561 8.681 -0.120 RESID 64 (K): N 118.359 118.359 120.460 -2.101 RESID 64 (K): HA 3.995 3.995 4.207 -0.212 RESID 64 (K): CA 56.222 56.222 55.948 0.274 RESID 64 (K): CB 31.144 31.144 32.516 -1.371 RESID 64 (K): H 7.566 7.566 7.474 0.092 RESID 65 (R): N 117.228 117.228 114.887 2.341 RESID 65 (R): HA 3.272 3.272 3.828 -0.556 RESID 65 (R): CA 56.344 56.344 56.132 0.212 RESID 65 (R): CB 26.420 26.420 26.875 -0.456 RESID 65 (R): H 7.495 7.495 7.306 0.189 RESID 66 (L): N 113.387 113.387 116.562 -3.175 RESID 66 (L): HA 4.225 4.225 4.180 0.045 RESID 66 (L): CA 55.221 55.221 55.715 -0.494 RESID 66 (L): CB 41.930 41.930 42.133 -0.203 RESID 66 (L): H 7.446 7.446 8.208 -0.762 RESID 67 (Y): N 112.524 112.524 115.569 -3.045 RESID 67 (Y): HA 5.199 5.199 4.380 0.819 RESID 67 (Y): CA 53.662 53.662 55.057 -1.395 RESID 67 (Y): CB 39.181 39.181 39.391 -0.210 RESID 67 (Y): H 6.193 6.193 7.235 -1.042 RESID 68 (D): N 123.815 123.815 120.030 3.785 RESID 68 (D): HA 4.418 4.418 4.764 -0.346 RESID 68 (D): CA 54.174 54.174 53.103 1.071 RESID 68 (D): CB 42.901 42.901 43.487 -0.586 RESID 68 (D): H 8.656 8.656 8.416 0.240 RESID 69 (E): N 124.512 124.512 123.573 0.939 RESID 69 (E): HA 4.014 4.014 4.078 -0.064 RESID 69 (E): CA 59.606 59.606 58.729 0.877 RESID 69 (E): CB 30.122 30.122 29.494 0.628 RESID 69 (E): H 8.695 8.695 8.665 0.030 RESID 70 (K): N 115.928 115.928 116.473 -0.545 RESID 70 (K): HA 4.471 4.471 4.467 0.004 RESID 70 (K): CA 57.113 57.113 56.242 0.871 RESID 70 (K): CB 33.430 33.430 33.398 0.033 RESID 70 (K): H 8.233 8.233 8.291 -0.058 RESID 71 (Q): N 122.137 122.137 119.880 2.257 RESID 71 (Q): HA 4.709 4.709 4.620 0.089 RESID 71 (Q): CA 53.981 53.981 54.645 -0.664 RESID 71 (Q): CB 29.264 29.264 29.630 -0.366 RESID 71 (Q): H 8.479 8.479 8.654 -0.175 RESID 72 (Q): N 118.771 118.771 122.819 -4.048 RESID 72 (Q): HA 4.712 4.712 4.241 0.471 RESID 72 (Q): CA 59.553 59.553 58.543 1.010 RESID 72 (Q): CB 26.431 26.431 28.751 -2.320 RESID 72 (Q): H 8.470 8.470 8.835 -0.365 RESID 73 (H): N 107.762 107.762 112.740 -4.978 RESID 73 (H): HA 4.591 4.591 4.463 0.128 RESID 73 (H): CA 55.568 55.568 55.221 0.346 RESID 73 (H): CB 31.140 31.140 29.461 1.679 RESID 73 (H): H 7.580 7.580 8.398 -0.818 RESID 74 (I): N 123.627 123.627 120.979 2.648 RESID 74 (I): HA 4.065 4.065 4.018 0.047 RESID 74 (I): CA 60.355 60.355 58.657 1.698 RESID 74 (I): CB 36.969 36.969 37.374 -0.405 RESID 74 (I): H 7.997 7.997 7.222 0.775 RESID 75 (V): N 125.536 125.536 127.818 -2.282 RESID 75 (V): HA 3.677 3.677 4.145 -0.468 RESID 75 (V): CA 60.825 60.825 60.968 -0.143 RESID 75 (V): CB 32.335 32.335 31.644 0.691 RESID 75 (V): H 8.317 8.317 8.408 -0.091 RESID 76 (Y): N 125.565 125.565 128.631 -3.066 RESID 76 (Y): HA 4.651 4.651 4.421 0.230 RESID 76 (Y): CA 61.439 61.439 61.052 0.387 RESID 76 (Y): CB 38.643 38.643 38.918 -0.275 RESID 76 (Y): H 8.286 8.286 8.366 -0.080 RESID 77 (C): N 116.918 116.918 115.888 1.030 RESID 77 (C): HA 4.792 4.792 3.999 0.792 RESID 77 (C): CA 56.171 56.171 59.236 -3.065 RESID 77 (C): CB 29.070 29.070 25.241 3.829 RESID 77 (C): H 8.469 8.469 8.557 -0.088 RESID 78 (S): N 116.190 116.190 116.608 -0.418 RESID 78 (S): HA 4.350 4.350 4.398 -0.048 RESID 78 (S): CA 59.984 59.984 60.969 -0.985 RESID 78 (S): CB 63.259 63.259 63.141 0.118 RESID 78 (S): H 7.806 7.806 8.810 -1.004 RESID 79 (N): HA 4.633 4.633 4.935 -0.302 RESID 79 (N): CA 53.536 53.536 53.290 0.246 RESID 79 (N): CB 37.889 37.889 38.634 -0.745 RESID 80 (D): N 118.119 118.119 117.930 0.189 RESID 80 (D): HA 4.865 4.865 4.834 0.031 RESID 80 (D): CA 53.262 53.262 52.647 0.615 RESID 80 (D): CB 47.111 47.111 43.373 3.738 RESID 80 (D): H 7.695 7.695 7.722 -0.027 RESID 81 (L): N 129.630 129.630 122.188 7.442 RESID 81 (L): HA 4.229 4.229 4.485 -0.256 RESID 81 (L): CA 58.210 58.210 56.247 1.963 RESID 81 (L): CB 42.285 42.285 42.934 -0.649 RESID 81 (L): H 8.583 8.583 8.812 -0.229 RESID 82 (L): N 118.377 118.377 119.166 -0.789 RESID 82 (L): HA 3.678 3.678 3.925 -0.247 RESID 82 (L): CA 58.055 58.055 58.243 -0.188 RESID 82 (L): CB 42.490 42.490 39.520 2.970 RESID 82 (L): H 9.935 9.935 8.100 1.835 RESID 83 (G): N 106.970 106.970 106.337 0.633 RESID 83 (G): CA 47.928 47.928 46.528 1.400 RESID 83 (G): H 7.852 7.852 8.375 -0.523 RESID 84 (D): N 123.256 123.256 124.181 -0.925 RESID 84 (D): HA 4.425 4.425 4.532 -0.107 RESID 84 (D): CA 56.925 56.925 57.139 -0.214 RESID 84 (D): CB 40.098 40.098 40.929 -0.831 RESID 84 (D): H 7.606 7.606 7.665 -0.059 RESID 85 (L): N 118.775 118.775 120.431 -1.656 RESID 85 (L): HA 4.147 4.147 4.007 0.140 RESID 85 (L): CA 57.252 57.252 57.210 0.042 RESID 85 (L): CB 41.605 41.605 41.510 0.095 RESID 85 (L): H 8.039 8.039 8.286 -0.247 RESID 86 (F): N 117.692 117.692 113.419 4.273 RESID 86 (F): HA 4.533 4.533 4.298 0.235 RESID 86 (F): CA 56.831 56.831 57.892 -1.061 RESID 86 (F): CB 38.187 38.187 38.833 -0.646 RESID 86 (F): H 8.685 8.685 7.419 1.266 RESID 87 (G): N 108.119 108.119 106.617 1.502 RESID 87 (G): CA 46.403 46.403 45.087 1.316 RESID 87 (G): H 8.341 8.341 8.012 0.329 RESID 88 (V): N 108.539 108.539 115.175 -6.636 RESID 88 (V): HA 5.014 5.014 4.809 0.205 RESID 88 (V): CA 57.074 57.074 58.747 -1.673 RESID 88 (V): CB 34.907 34.907 32.905 2.002 RESID 88 (V): H 7.151 7.151 7.730 -0.579 RESID 89 (P): HA 4.490 4.490 4.613 -0.123 RESID 89 (P): CA 63.290 63.290 64.264 -0.975 RESID 89 (P): CB 32.126 32.126 32.518 -0.392 RESID 90 (S): N 111.503 111.503 111.022 0.481 RESID 90 (S): HA 5.449 5.449 5.824 -0.375 RESID 90 (S): CA 56.830 56.830 57.459 -0.629 RESID 90 (S): CB 65.061 65.061 67.401 -2.340 RESID 90 (S): H 7.340 7.340 7.576 -0.236 RESID 91 (F): N 114.715 114.715 118.467 -3.752 RESID 91 (F): HA 4.903 4.903 5.005 -0.102 RESID 91 (F): CA 56.704 56.704 56.755 -0.051 RESID 91 (F): CB 40.454 40.454 42.172 -1.718 RESID 91 (F): H 8.490 8.490 9.330 -0.840 RESID 92 (S): N 112.135 112.135 117.241 -5.106 RESID 92 (S): HA 5.815 5.815 5.097 0.718 RESID 92 (S): CA 53.850 53.850 56.578 -2.728 RESID 92 (S): CB 64.337 64.337 64.810 -0.473 RESID 92 (S): H 8.746 8.746 8.574 0.172 RESID 93 (V): N 128.542 128.542 123.987 4.555 RESID 93 (V): HA 4.069 4.069 3.974 0.095 RESID 93 (V): CA 64.409 64.409 64.930 -0.521 RESID 93 (V): CB 32.670 32.670 31.690 0.980 RESID 93 (V): H 10.537 10.537 8.120 2.417 RESID 94 (K): N 113.211 113.211 116.779 -3.568 RESID 94 (K): HA 4.156 4.156 4.044 0.112 RESID 94 (K): CA 57.434 57.434 56.093 1.341 RESID 94 (K): CB 32.351 32.351 31.663 0.689 RESID 94 (K): H 8.006 8.006 8.458 -0.452 RESID 95 (E): N 120.897 120.897 119.595 1.302 RESID 95 (E): HA 4.541 4.541 4.295 0.246 RESID 95 (E): CA 54.536 54.536 55.378 -0.842 RESID 95 (E): CB 27.570 27.570 27.849 -0.279 RESID 95 (E): H 7.610 7.610 7.619 -0.009 RESID 96 (H): N 120.577 120.577 123.593 -3.016 RESID 96 (H): CA 59.300 59.300 58.852 0.448 RESID 96 (H): CB 31.294 31.294 29.885 1.409 RESID 96 (H): H 7.573 7.573 7.557 0.016 RESID 97 (R): HA 4.041 4.041 4.023 0.018 RESID 97 (R): CA 59.364 59.364 58.428 0.936 RESID 97 (R): CB 28.976 28.976 29.302 -0.326 RESID 98 (K): N 119.203 119.203 120.258 -1.055 RESID 98 (K): HA 4.024 4.024 4.180 -0.156 RESID 98 (K): CA 59.445 59.445 57.985 1.460 RESID 98 (K): CB 32.440 32.440 31.844 0.596 RESID 98 (K): H 7.564 7.564 7.272 0.292 RESID 99 (I): N 119.815 119.815 120.871 -1.056 RESID 99 (I): HA 3.158 3.158 3.495 -0.337 RESID 99 (I): CA 65.558 65.558 63.461 2.097 RESID 99 (I): CB 37.203 37.203 36.320 0.883 RESID 99 (I): H 7.534 7.534 7.812 -0.278 RESID 100 (Y): N 117.378 117.378 117.282 0.096 RESID 100 (Y): HA 3.844 3.844 4.212 -0.368 RESID 100 (Y): CA 62.399 62.399 59.648 2.751 RESID 100 (Y): CB 36.968 36.968 36.928 0.040 RESID 100 (Y): H 7.822 7.822 7.830 -0.008 RESID 101 (T): N 114.634 114.634 113.420 1.214 RESID 101 (T): HA 3.897 3.897 4.151 -0.254 RESID 101 (T): CA 67.236 67.236 65.817 1.419 RESID 101 (T): CB 68.781 68.781 68.393 0.388 RESID 101 (T): H 8.150 8.150 7.917 0.233 RESID 102 (M): N 120.935 120.935 120.967 -0.032 RESID 102 (M): HA 3.692 3.692 4.069 -0.377 RESID 102 (M): CA 59.971 59.971 59.452 0.519 RESID 102 (M): CB 30.449 30.449 31.917 -1.468 RESID 102 (M): H 7.741 7.741 8.027 -0.286 RESID 103 (I): N 119.603 119.603 119.165 0.438 RESID 103 (I): HA 3.405 3.405 3.864 -0.459 RESID 103 (I): CA 66.696 66.696 64.577 2.119 RESID 103 (I): CB 37.731 37.731 38.136 -0.405 RESID 103 (I): H 7.924 7.924 7.486 0.438 RESID 104 (Y): N 119.183 119.183 121.860 -2.677 RESID 104 (Y): HA 4.143 4.143 4.131 0.012 RESID 104 (Y): CA 61.474 61.474 61.392 0.082 RESID 104 (Y): CB 37.360 37.360 38.307 -0.947 RESID 104 (Y): H 8.863 8.863 8.791 0.072 RESID 105 (R): N 116.526 116.526 119.047 -2.521 RESID 105 (R): HA 4.347 4.347 3.700 0.647 RESID 105 (R): CA 58.366 58.366 59.194 -0.827 RESID 105 (R): CB 30.345 30.345 30.060 0.285 RESID 105 (R): H 7.540 7.540 8.354 -0.814 RESID 106 (N): N 117.310 117.310 115.941 1.369 RESID 106 (N): HA 4.828 4.828 4.878 -0.050 RESID 106 (N): CA 54.375 54.375 53.153 1.222 RESID 106 (N): CB 41.987 41.987 40.734 1.253 RESID 106 (N): H 8.369 8.369 7.991 0.378 RESID 107 (L): N 118.221 118.221 115.411 2.810 RESID 107 (L): HA 4.998 4.998 5.453 -0.455 RESID 107 (L): CA 53.585 53.585 53.085 0.500 RESID 107 (L): CB 43.653 43.653 45.417 -1.764 RESID 107 (L): H 7.295 7.295 7.314 -0.019 RESID 108 (V): N 122.315 122.315 117.734 4.581 RESID 108 (V): HA 3.973 3.973 4.457 -0.484 RESID 108 (V): CA 63.403 63.403 61.184 2.219 RESID 108 (V): CB 32.361 32.361 32.944 -0.584 RESID 108 (V): H 9.067 9.067 7.874 1.193 N HA C CA CB H RESID 5 (N): -0.998 -0.046 ----- 0.634 0.543 0.294 RESID 6 (M): -1.977 0.017 ----- 1.067 0.192 0.566 RESID 7 (S): -3.594 -0.058 ----- 0.508 1.484 -0.065 RESID 8 (V): -0.936 -0.106 ----- 0.970 1.172 0.473 RESID 9 (P): ----- 0.045 ----- -0.288 0.211 ----- RESID 10 (T): -4.239 -0.208 ----- -0.276 0.369 0.065 RESID 11 (D): -0.968 -0.234 ----- 0.295 -1.315 0.044 RESID 12 (G): 0.121 ----- ----- -0.070 ----- 0.045 RESID 13 (A): -0.764 -0.265 ----- 0.404 -0.830 0.061 RESID 14 (V): 0.778 0.375 ----- -1.858 1.192 -0.176 RESID 15 (T): 4.750 0.032 ----- 0.815 1.172 0.680 RESID 16 (T): -7.051 ----- ----- -1.221 1.220 -0.276 RESID 18 (Q): ----- 0.016 ----- -0.621 1.797 ----- RESID 19 (I): -0.875 -0.082 ----- 0.825 -1.136 0.538 RESID 20 (P): ----- -0.072 ----- 0.298 0.407 ----- RESID 21 (A): -4.345 -0.169 ----- 1.686 0.682 0.202 RESID 22 (S): -2.920 -0.546 ----- 0.152 0.007 0.418 RESID 23 (E): -3.306 0.094 ----- -0.280 0.084 -0.142 RESID 24 (Q): -2.569 ----- ----- 1.620 -1.039 -0.236 RESID 25 (E): ----- ----- ----- -0.590 1.060 ----- RESID 26 (T): -2.357 -0.333 ----- 1.899 0.341 -0.045 RESID 27 (L): -3.611 -0.069 ----- -0.403 0.796 -0.219 RESID 28 (V): -1.063 0.229 ----- -0.232 0.174 0.832 RESID 29 (R): 0.247 0.312 ----- 0.436 3.513 0.719 RESID 32 (P): ----- -0.070 ----- 1.317 1.222 ----- RESID 33 (L): 2.312 0.183 ----- 0.600 -0.140 0.801 RESID 34 (L): 0.708 0.062 ----- -0.968 -0.865 0.164 RESID 35 (L): -1.104 -0.199 ----- -0.322 0.300 0.028 RESID 36 (K): -0.698 -0.203 ----- 0.380 0.801 -0.639 RESID 37 (L): 2.246 -0.308 ----- 2.455 0.518 0.163 RESID 38 (L): 0.187 -0.119 ----- -0.284 -1.028 -0.041 RESID 39 (K): -0.151 -0.046 ----- 0.560 -0.128 0.400 RESID 40 (S): 1.069 0.134 ----- 0.324 -0.607 0.109 RESID 41 (V): -0.610 0.255 ----- -0.814 -0.820 0.005 RESID 42 (G): -1.237 ----- ----- 0.786 ----- 0.025 RESID 43 (A): 2.709 0.015 ----- 2.415 -0.482 -0.298 RESID 44 (Q): -4.220 0.238 ----- -0.285 1.817 0.129 RESID 45 (K): -2.080 0.478 ----- -0.207 1.806 -0.426 RESID 46 (D): ----- 0.364 ----- 0.762 0.269 ----- RESID 47 (T): -0.094 0.670 ----- -0.298 -0.025 0.066 RESID 48 (Y): -3.638 0.025 ----- 1.192 4.250 0.605 RESID 49 (T): -0.929 -0.366 ----- 1.372 -0.049 -0.244 RESID 50 (M): 2.054 0.326 ----- -0.720 -1.452 0.570 RESID 51 (K): -0.785 0.042 ----- 0.843 0.858 0.079 RESID 52 (E): 0.038 ----- ----- 0.327 1.889 0.389 RESID 53 (V): -1.012 -0.271 ----- 1.380 -0.311 0.533 RESID 54 (L): -2.786 ----- ----- 0.799 0.027 1.049 RESID 55 (F): 5.754 0.370 ----- -0.071 0.677 1.044 RESID 56 (Y): 2.037 -0.370 ----- 1.212 0.541 0.062 RESID 57 (L): 0.740 -0.138 ----- 0.897 0.946 -0.021 RESID 58 (G): 0.133 ----- ----- -0.824 ----- 0.437 RESID 59 (Q): -2.692 -0.239 ----- -0.459 0.371 -0.123 RESID 60 (Y): 2.309 ----- ----- 0.822 0.153 0.660 RESID 61 (I): 0.322 -0.484 ----- 0.824 -0.305 0.004 RESID 62 (M): -3.424 -0.547 ----- 0.315 0.508 -0.270 RESID 63 (T): 1.750 -0.089 ----- 0.496 0.610 -0.120 RESID 64 (K): -2.101 -0.212 ----- 0.274 -1.371 0.092 RESID 65 (R): 2.341 -0.556 ----- 0.212 -0.456 0.189 RESID 66 (L): -3.175 0.045 ----- -0.494 -0.203 -0.762 RESID 67 (Y): -3.045 0.819 ----- -1.395 -0.210 -1.042 RESID 68 (D): 3.785 -0.346 ----- 1.071 -0.586 0.240 RESID 69 (E): 0.939 -0.064 ----- 0.877 0.628 0.030 RESID 70 (K): -0.545 0.004 ----- 0.871 0.033 -0.058 RESID 71 (Q): 2.257 0.089 ----- -0.664 -0.366 -0.175 RESID 72 (Q): -4.048 0.471 ----- 1.010 -2.320 -0.365 RESID 73 (H): -4.978 0.128 ----- 0.346 1.679 -0.818 RESID 74 (I): 2.648 0.047 ----- 1.698 -0.405 0.775 RESID 75 (V): -2.282 -0.468 ----- -0.143 0.691 -0.091 RESID 76 (Y): -3.066 0.230 ----- 0.387 -0.275 -0.080 RESID 77 (C): 1.030 0.792 ----- -3.065 3.829 -0.088 RESID 78 (S): -0.418 -0.048 ----- -0.985 0.118 -1.004 RESID 79 (N): ----- -0.302 ----- 0.246 -0.745 ----- RESID 80 (D): 0.189 0.031 ----- 0.615 3.738 -0.027 RESID 81 (L): 7.442 -0.256 ----- 1.963 -0.649 -0.229 RESID 82 (L): -0.789 -0.247 ----- -0.188 2.970 1.835 RESID 83 (G): 0.633 ----- ----- 1.400 ----- -0.523 RESID 84 (D): -0.925 -0.107 ----- -0.214 -0.831 -0.059 RESID 85 (L): -1.656 0.140 ----- 0.042 0.095 -0.247 RESID 86 (F): 4.273 0.235 ----- -1.061 -0.646 1.266 RESID 87 (G): 1.502 ----- ----- 1.316 ----- 0.329 RESID 88 (V): -6.636 0.205 ----- -1.673 2.002 -0.579 RESID 89 (P): ----- -0.123 ----- -0.975 -0.392 ----- RESID 90 (S): 0.481 -0.375 ----- -0.629 -2.340 -0.236 RESID 91 (F): -3.752 -0.102 ----- -0.051 -1.718 -0.840 RESID 92 (S): -5.106 0.718 ----- -2.728 -0.473 0.172 RESID 93 (V): 4.555 0.095 ----- -0.521 0.980 2.417 RESID 94 (K): -3.568 0.112 ----- 1.341 0.689 -0.452 RESID 95 (E): 1.302 0.246 ----- -0.842 -0.279 -0.009 RESID 96 (H): -3.016 ----- ----- 0.448 1.409 0.016 RESID 97 (R): ----- 0.018 ----- 0.936 -0.326 ----- RESID 98 (K): -1.055 -0.156 ----- 1.460 0.596 0.292 RESID 99 (I): -1.056 -0.337 ----- 2.097 0.883 -0.278 RESID 100 (Y): 0.096 -0.368 ----- 2.751 0.040 -0.008 RESID 101 (T): 1.214 -0.254 ----- 1.419 0.388 0.233 RESID 102 (M): -0.032 -0.377 ----- 0.519 -1.468 -0.286 RESID 103 (I): 0.438 -0.459 ----- 2.119 -0.405 0.438 RESID 104 (Y): -2.677 0.012 ----- 0.082 -0.947 0.072 RESID 105 (R): -2.521 0.647 ----- -0.827 0.285 -0.814 RESID 106 (N): 1.369 -0.050 ----- 1.222 1.253 0.378 RESID 107 (L): 2.810 -0.455 ----- 0.500 -1.764 -0.019 RESID 108 (V): 4.581 -0.484 ----- 2.219 -0.584 1.193 DATA CS_STAT_INFO N RMS: 2.731 ppm Count: 92 Average Difference: 0.536 +/- 2.692 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 100 Average Difference: 0.016 +/- 0.340 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: 102 Average Difference: -0.323 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 97 Average Difference: -0.271 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 92 Average Difference: -0.106 +/- 0.548 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.472 -0.172 RESID 4 (T): CA 61.960 61.960 62.448 -0.488 RESID 4 (T): CB 69.667 69.667 69.917 -0.250 RESID 5 (N): N 120.955 120.955 120.790 0.165 RESID 5 (N): HA 4.703 4.703 4.584 0.119 RESID 5 (N): CA 53.451 53.451 55.075 -1.624 RESID 5 (N): CB 38.633 38.633 38.615 0.018 RESID 5 (N): H 8.547 8.547 8.439 0.108 RESID 6 (M): N 120.865 120.865 119.997 0.868 RESID 6 (M): HA 4.508 4.508 4.508 0.000 RESID 6 (M): CA 55.464 55.464 55.214 0.251 RESID 6 (M): CB 32.690 32.690 32.457 0.233 RESID 6 (M): H 8.376 8.376 7.979 0.397 RESID 7 (S): N 117.571 117.571 118.253 -0.682 RESID 7 (S): HA 4.447 4.447 4.352 0.095 RESID 7 (S): CA 58.409 58.409 60.180 -1.771 RESID 7 (S): CB 63.762 63.762 63.522 0.240 RESID 7 (S): H 8.383 8.383 8.799 -0.416 RESID 8 (V): N 123.292 123.292 114.853 8.439 RESID 8 (V): HA 4.445 4.445 4.649 -0.204 RESID 8 (V): CA 59.848 59.848 58.291 1.557 RESID 8 (V): CB 32.663 32.663 34.477 -1.814 RESID 8 (V): H 8.230 8.230 7.170 1.060 RESID 9 (P): HA 4.479 4.479 4.594 -0.115 RESID 9 (P): CA 63.289 63.289 62.992 0.298 RESID 9 (P): CB 32.259 32.259 31.893 0.366 RESID 10 (T): N 114.464 114.464 114.658 -0.194 RESID 10 (T): HA 4.308 4.308 4.503 -0.195 RESID 10 (T): CA 61.922 61.922 61.293 0.629 RESID 10 (T): CB 69.803 69.803 71.897 -2.095 RESID 10 (T): H 8.366 8.366 7.481 0.885 RESID 11 (D): N 122.670 122.670 126.342 -3.672 RESID 11 (D): HA 4.596 4.596 4.540 0.056 RESID 11 (D): CA 54.476 54.476 55.940 -1.464 RESID 11 (D): CB 41.106 41.106 40.932 0.174 RESID 11 (D): H 8.405 8.405 8.772 -0.367 RESID 12 (G): N 109.721 109.721 106.205 3.516 RESID 12 (G): CA 45.317 45.317 44.611 0.706 RESID 12 (G): H 8.417 8.417 7.965 0.452 RESID 13 (A): N 123.725 123.725 125.102 -1.377 RESID 13 (A): HA 4.321 4.321 4.736 -0.415 RESID 13 (A): CA 52.513 52.513 50.995 1.518 RESID 13 (A): CB 19.270 19.270 19.660 -0.390 RESID 13 (A): H 8.171 8.171 7.359 0.811 RESID 14 (V): N 119.783 119.783 121.536 -1.753 RESID 14 (V): HA 4.180 4.180 4.276 -0.096 RESID 14 (V): CA 62.268 62.268 62.872 -0.604 RESID 14 (V): CB 32.799 32.799 30.966 1.833 RESID 14 (V): H 8.253 8.253 8.339 -0.086 RESID 15 (T): N 118.563 118.563 121.293 -2.730 RESID 15 (T): HA 4.442 4.442 4.650 -0.208 RESID 15 (T): CA 61.689 61.689 60.618 1.071 RESID 15 (T): CB 69.813 69.813 70.206 -0.393 RESID 15 (T): H 8.399 8.399 8.408 -0.009 RESID 16 (T): N 116.582 116.582 115.715 0.867 RESID 16 (T): CA 61.762 61.762 61.433 0.329 RESID 16 (T): CB 69.914 69.914 67.917 1.997 RESID 16 (T): H 8.265 8.265 8.175 0.090 RESID 18 (Q): HA 4.330 4.330 4.656 -0.326 RESID 18 (Q): CA 55.618 55.618 54.717 0.901 RESID 18 (Q): CB 29.551 29.551 30.115 -0.564 RESID 19 (I): N 124.521 124.521 123.079 1.442 RESID 19 (I): HA 4.391 4.391 4.294 0.097 RESID 19 (I): CA 58.717 58.717 59.276 -0.559 RESID 19 (I): CB 38.465 38.465 37.830 0.635 RESID 19 (I): H 8.311 8.311 8.275 0.036 RESID 20 (P): HA 4.383 4.383 4.369 0.014 RESID 20 (P): CA 63.079 63.079 62.679 0.400 RESID 20 (P): CB 32.211 32.211 32.257 -0.046 RESID 21 (A): N 125.242 125.242 126.581 -1.339 RESID 21 (A): HA 4.251 4.251 4.270 -0.019 RESID 21 (A): CA 52.951 52.951 52.648 0.303 RESID 21 (A): CB 19.009 19.009 18.704 0.305 RESID 21 (A): H 8.583 8.583 8.242 0.342 RESID 22 (S): N 114.635 114.635 117.649 -3.014 RESID 22 (S): HA 3.851 3.851 4.607 -0.756 RESID 22 (S): CA 58.460 58.460 58.002 0.458 RESID 22 (S): CB 63.744 63.744 64.412 -0.668 RESID 22 (S): H 8.399 8.399 8.546 -0.147 RESID 23 (E): N 122.663 122.663 121.767 0.896 RESID 23 (E): HA 4.313 4.313 4.613 -0.300 RESID 23 (E): CA 56.549 56.549 55.509 1.040 RESID 23 (E): CB 29.947 29.947 31.510 -1.563 RESID 23 (E): H 8.488 8.488 8.357 0.131 RESID 24 (Q): N 120.746 120.746 120.751 -0.005 RESID 24 (Q): CA 56.388 56.388 55.643 0.745 RESID 24 (Q): CB 29.579 29.579 29.284 0.295 RESID 24 (Q): H 8.327 8.327 8.500 -0.173 RESID 25 (E): CA 56.318 56.318 56.102 0.215 RESID 25 (E): CB 30.668 30.668 29.655 1.013 RESID 26 (T): N 118.733 118.733 120.349 -1.616 RESID 26 (T): HA 4.118 4.118 4.255 -0.137 RESID 26 (T): CA 63.422 63.422 62.668 0.754 RESID 26 (T): CB 69.839 69.839 69.451 0.388 RESID 26 (T): H 8.368 8.368 8.103 0.265 RESID 27 (L): N 126.160 126.160 123.684 2.476 RESID 27 (L): HA 4.759 4.759 4.339 0.420 RESID 27 (L): CA 53.926 53.926 54.288 -0.362 RESID 27 (L): CB 43.175 43.175 41.306 1.869 RESID 27 (L): H 8.467 8.467 8.208 0.259 RESID 28 (V): N 117.252 117.252 114.745 2.507 RESID 28 (V): HA 4.722 4.722 4.389 0.333 RESID 28 (V): CA 59.080 59.080 59.806 -0.726 RESID 28 (V): CB 34.392 34.392 33.809 0.584 RESID 28 (V): H 9.896 9.896 8.823 1.073 RESID 29 (R): N 122.567 122.567 121.912 0.655 RESID 29 (R): HA 5.218 5.218 4.960 0.258 RESID 29 (R): CA 52.544 52.544 52.182 0.362 RESID 29 (R): CB 32.751 32.751 29.910 2.841 RESID 29 (R): H 9.111 9.111 8.324 0.787 RESID 32 (P): HA 4.094 4.094 4.187 -0.093 RESID 32 (P): CA 67.170 67.170 65.786 1.384 RESID 32 (P): CB 32.741 32.741 31.521 1.220 RESID 33 (L): N 118.835 118.835 116.504 2.331 RESID 33 (L): HA 4.208 4.208 4.058 0.150 RESID 33 (L): CA 58.299 58.299 57.671 0.628 RESID 33 (L): CB 41.232 41.232 41.388 -0.156 RESID 33 (L): H 8.806 8.806 8.059 0.747 RESID 34 (L): N 119.527 119.527 119.233 0.294 RESID 34 (L): HA 4.055 4.055 4.020 0.035 RESID 34 (L): CA 57.006 57.006 57.834 -0.828 RESID 34 (L): CB 40.439 40.439 41.386 -0.947 RESID 34 (L): H 7.749 7.749 7.509 0.240 RESID 35 (L): N 119.928 119.928 120.996 -1.068 RESID 35 (L): HA 3.830 3.830 3.767 0.063 RESID 35 (L): CA 58.219 58.219 58.539 -0.320 RESID 35 (L): CB 41.507 41.507 41.582 -0.075 RESID 35 (L): H 8.667 8.667 8.796 -0.129 RESID 36 (K): N 118.343 118.343 118.556 -0.213 RESID 36 (K): HA 3.848 3.848 3.956 -0.108 RESID 36 (K): CA 59.677 59.677 59.519 0.158 RESID 36 (K): CB 32.300 32.300 31.904 0.396 RESID 36 (K): H 7.953 7.953 8.435 -0.482 RESID 37 (L): N 121.579 121.579 118.843 2.736 RESID 37 (L): HA 3.706 3.706 3.947 -0.241 RESID 37 (L): CA 59.875 59.875 57.237 2.638 RESID 37 (L): CB 41.170 41.170 40.553 0.617 RESID 37 (L): H 7.523 7.523 7.380 0.143 RESID 38 (L): N 120.817 120.817 120.528 0.289 RESID 38 (L): HA 3.591 3.591 3.715 -0.124 RESID 38 (L): CA 58.117 58.117 58.111 0.006 RESID 38 (L): CB 39.584 39.584 41.022 -1.438 RESID 38 (L): H 8.376 8.376 8.368 0.008 RESID 39 (K): N 117.615 117.615 117.162 0.453 RESID 39 (K): HA 4.305 4.305 3.974 0.331 RESID 39 (K): CA 59.290 59.290 58.509 0.781 RESID 39 (K): CB 32.095 32.095 32.248 -0.153 RESID 39 (K): H 8.825 8.825 8.060 0.765 RESID 40 (S): N 117.257 117.257 114.536 2.721 RESID 40 (S): HA 4.417 4.417 4.282 0.135 RESID 40 (S): CA 61.764 61.764 61.256 0.508 RESID 40 (S): CB 62.840 62.840 63.461 -0.621 RESID 40 (S): H 7.968 7.968 7.625 0.343 RESID 41 (V): N 112.959 112.959 115.465 -2.506 RESID 41 (V): HA 4.797 4.797 4.433 0.364 RESID 41 (V): CA 60.545 60.545 61.658 -1.113 RESID 41 (V): CB 30.873 30.873 32.192 -1.319 RESID 41 (V): H 7.257 7.257 7.429 -0.172 RESID 42 (G): N 106.007 106.007 107.288 -1.281 RESID 42 (G): CA 45.513 45.513 44.809 0.704 RESID 42 (G): H 7.489 7.489 7.484 0.005 RESID 43 (A): N 125.114 125.114 122.841 2.273 RESID 43 (A): HA 4.005 4.005 3.861 0.144 RESID 43 (A): CA 53.438 53.438 51.424 2.014 RESID 43 (A): CB 18.598 18.598 18.141 0.457 RESID 43 (A): H 7.285 7.285 7.737 -0.452 RESID 44 (Q): N 117.389 117.389 122.847 -5.458 RESID 44 (Q): HA 4.596 4.596 4.148 0.448 RESID 44 (Q): CA 55.699 55.699 56.741 -1.042 RESID 44 (Q): CB 31.343 31.343 29.154 2.189 RESID 44 (Q): H 8.881 8.881 8.709 0.172 RESID 45 (K): N 117.973 117.973 120.548 -2.575 RESID 45 (K): HA 4.712 4.712 4.361 0.351 RESID 45 (K): CA 55.501 55.501 56.042 -0.541 RESID 45 (K): CB 35.143 35.143 33.141 2.002 RESID 45 (K): H 7.383 7.383 7.515 -0.132 RESID 46 (D): HA 4.980 4.980 4.584 0.396 RESID 46 (D): CA 55.167 55.167 54.672 0.495 RESID 46 (D): CB 42.182 42.182 41.971 0.211 RESID 47 (T): N 109.235 109.235 109.135 0.100 RESID 47 (T): HA 5.025 5.025 4.966 0.059 RESID 47 (T): CA 59.584 59.584 60.285 -0.702 RESID 47 (T): CB 71.849 71.849 71.512 0.337 RESID 47 (T): H 6.966 6.966 7.421 -0.455 RESID 48 (Y): N 117.638 117.638 120.480 -2.842 RESID 48 (Y): HA 4.924 4.924 5.039 -0.115 RESID 48 (Y): CA 57.810 57.810 55.142 2.668 RESID 48 (Y): CB 46.248 46.248 40.249 5.999 RESID 48 (Y): H 8.635 8.635 8.450 0.185 RESID 49 (T): N 111.656 111.656 111.929 -0.273 RESID 49 (T): HA 5.112 5.112 4.505 0.607 RESID 49 (T): CA 60.730 60.730 59.681 1.048 RESID 49 (T): CB 70.803 70.803 71.230 -0.427 RESID 49 (T): H 9.277 9.277 9.489 -0.212 RESID 50 (M): N 121.950 121.950 120.220 1.730 RESID 50 (M): HA 4.481 4.481 4.057 0.424 RESID 50 (M): CA 57.190 57.190 60.246 -3.057 RESID 50 (M): CB 29.949 29.949 31.945 -1.996 RESID 50 (M): H 9.554 9.554 8.715 0.839 RESID 51 (K): N 118.032 118.032 118.952 -0.920 RESID 51 (K): HA 3.965 3.965 4.026 -0.061 RESID 51 (K): CA 60.249 60.249 59.602 0.647 RESID 51 (K): CB 32.595 32.595 31.977 0.618 RESID 51 (K): H 8.478 8.478 8.539 -0.061 RESID 52 (E): N 120.286 120.286 119.359 0.927 RESID 52 (E): CA 59.621 59.621 58.927 0.694 RESID 52 (E): CB 31.733 31.733 29.628 2.105 RESID 52 (E): H 8.047 8.047 7.680 0.367 RESID 53 (V): N 119.733 119.733 121.680 -1.947 RESID 53 (V): HA 3.388 3.388 4.162 -0.774 RESID 53 (V): CA 68.130 68.130 67.145 0.985 RESID 53 (V): CB 31.205 31.205 31.381 -0.176 RESID 53 (V): H 8.383 8.383 8.157 0.226 RESID 54 (L): N 117.367 117.367 119.778 -2.411 RESID 54 (L): CA 58.490 58.490 57.947 0.543 RESID 54 (L): CB 41.216 41.216 41.450 -0.234 RESID 54 (L): H 8.612 8.612 8.288 0.324 RESID 55 (F): N 122.765 122.765 119.556 3.209 RESID 55 (F): HA 4.433 4.433 4.067 0.366 RESID 55 (F): CA 61.653 61.653 62.248 -0.595 RESID 55 (F): CB 38.700 38.700 39.121 -0.421 RESID 55 (F): H 8.427 8.427 7.884 0.543 RESID 56 (Y): N 119.383 119.383 117.166 2.217 RESID 56 (Y): HA 3.942 3.942 4.171 -0.229 RESID 56 (Y): CA 62.948 62.948 61.200 1.748 RESID 56 (Y): CB 38.727 38.727 38.101 0.626 RESID 56 (Y): H 8.628 8.628 8.656 -0.028 RESID 57 (L): N 120.850 120.850 119.772 1.078 RESID 57 (L): HA 3.944 3.944 4.151 -0.207 RESID 57 (L): CA 58.326 58.326 57.535 0.791 RESID 57 (L): CB 42.771 42.771 41.911 0.860 RESID 57 (L): H 8.866 8.866 9.000 -0.134 RESID 58 (G): N 106.768 106.768 106.460 0.308 RESID 58 (G): CA 46.351 46.351 47.139 -0.788 RESID 58 (G): H 8.354 8.354 7.947 0.407 RESID 59 (Q): N 119.028 119.028 121.538 -2.510 RESID 59 (Q): HA 3.854 3.854 3.987 -0.133 RESID 59 (Q): CA 58.288 58.288 58.478 -0.190 RESID 59 (Q): CB 28.461 28.461 27.982 0.479 RESID 59 (Q): H 7.668 7.668 7.758 -0.090 RESID 60 (Y): N 123.972 123.972 121.732 2.240 RESID 60 (Y): CA 62.800 62.800 61.981 0.819 RESID 60 (Y): CB 38.530 38.530 38.466 0.064 RESID 60 (Y): H 8.652 8.652 7.841 0.811 RESID 61 (I): N 118.923 118.923 119.415 -0.492 RESID 61 (I): HA 3.070 3.070 3.602 -0.532 RESID 61 (I): CA 65.899 65.899 65.118 0.781 RESID 61 (I): CB 37.826 37.826 37.947 -0.121 RESID 61 (I): H 8.033 8.033 7.906 0.127 RESID 62 (M): N 116.136 116.136 118.859 -2.723 RESID 62 (M): HA 3.961 3.961 4.481 -0.520 RESID 62 (M): CA 59.671 59.671 57.899 1.772 RESID 62 (M): CB 33.546 33.546 31.717 1.829 RESID 62 (M): H 8.188 8.188 8.486 -0.298 RESID 63 (T): N 115.445 115.445 113.195 2.250 RESID 63 (T): HA 3.947 3.947 4.082 -0.135 RESID 63 (T): CA 66.131 66.131 65.849 0.282 RESID 63 (T): CB 69.288 69.288 68.906 0.382 RESID 63 (T): H 8.561 8.561 8.458 0.103 RESID 64 (K): N 118.359 118.359 120.041 -1.682 RESID 64 (K): HA 3.995 3.995 4.254 -0.259 RESID 64 (K): CA 56.222 56.222 55.113 1.109 RESID 64 (K): CB 31.144 31.144 32.377 -1.233 RESID 64 (K): H 7.566 7.566 7.521 0.045 RESID 65 (R): N 117.228 117.228 115.074 2.154 RESID 65 (R): HA 3.272 3.272 3.849 -0.577 RESID 65 (R): CA 56.344 56.344 56.217 0.127 RESID 65 (R): CB 26.420 26.420 26.971 -0.551 RESID 65 (R): H 7.495 7.495 7.244 0.251 RESID 66 (L): N 113.387 113.387 116.434 -3.047 RESID 66 (L): HA 4.225 4.225 4.215 0.010 RESID 66 (L): CA 55.221 55.221 55.113 0.108 RESID 66 (L): CB 41.930 41.930 42.057 -0.127 RESID 66 (L): H 7.446 7.446 7.974 -0.528 RESID 67 (Y): N 112.524 112.524 115.054 -2.530 RESID 67 (Y): HA 5.199 5.199 4.383 0.816 RESID 67 (Y): CA 53.662 53.662 55.036 -1.375 RESID 67 (Y): CB 39.181 39.181 39.501 -0.320 RESID 67 (Y): H 6.193 6.193 7.129 -0.936 RESID 68 (D): N 123.815 123.815 120.433 3.382 RESID 68 (D): HA 4.418 4.418 4.792 -0.374 RESID 68 (D): CA 54.174 54.174 53.043 1.131 RESID 68 (D): CB 42.901 42.901 43.229 -0.328 RESID 68 (D): H 8.656 8.656 8.355 0.301 RESID 69 (E): N 124.512 124.512 123.379 1.133 RESID 69 (E): HA 4.014 4.014 4.237 -0.223 RESID 69 (E): CA 59.606 59.606 58.307 1.299 RESID 69 (E): CB 30.122 30.122 29.424 0.698 RESID 69 (E): H 8.695 8.695 8.746 -0.051 RESID 70 (K): N 115.928 115.928 118.381 -2.453 RESID 70 (K): HA 4.471 4.471 4.377 0.094 RESID 70 (K): CA 57.113 57.113 56.705 0.408 RESID 70 (K): CB 33.430 33.430 33.563 -0.133 RESID 70 (K): H 8.233 8.233 8.149 0.084 RESID 71 (Q): N 122.137 122.137 117.828 4.309 RESID 71 (Q): HA 4.709 4.709 4.726 -0.017 RESID 71 (Q): CA 53.981 53.981 54.855 -0.875 RESID 71 (Q): CB 29.264 29.264 29.194 0.070 RESID 71 (Q): H 8.479 8.479 8.258 0.221 RESID 72 (Q): N 118.771 118.771 123.575 -4.804 RESID 72 (Q): HA 4.712 4.712 4.257 0.455 RESID 72 (Q): CA 59.553 59.553 57.932 1.621 RESID 72 (Q): CB 26.431 26.431 28.904 -2.473 RESID 72 (Q): H 8.470 8.470 9.065 -0.595 RESID 73 (H): N 107.762 107.762 112.493 -4.731 RESID 73 (H): HA 4.591 4.591 4.455 0.136 RESID 73 (H): CA 55.568 55.568 56.137 -0.569 RESID 73 (H): CB 31.140 31.140 29.545 1.595 RESID 73 (H): H 7.580 7.580 8.364 -0.784 RESID 74 (I): N 123.627 123.627 120.566 3.061 RESID 74 (I): HA 4.065 4.065 4.114 -0.049 RESID 74 (I): CA 60.355 60.355 58.642 1.712 RESID 74 (I): CB 36.969 36.969 38.464 -1.495 RESID 74 (I): H 7.997 7.997 7.487 0.510 RESID 75 (V): N 125.536 125.536 126.263 -0.727 RESID 75 (V): HA 3.677 3.677 4.116 -0.439 RESID 75 (V): CA 60.825 60.825 60.439 0.386 RESID 75 (V): CB 32.335 32.335 32.533 -0.198 RESID 75 (V): H 8.317 8.317 8.591 -0.274 RESID 76 (Y): N 125.565 125.565 127.337 -1.772 RESID 76 (Y): HA 4.651 4.651 4.506 0.145 RESID 76 (Y): CA 61.439 61.439 60.477 0.962 RESID 76 (Y): CB 38.643 38.643 39.107 -0.464 RESID 76 (Y): H 8.286 8.286 8.492 -0.206 RESID 77 (C): N 116.918 116.918 115.892 1.026 RESID 77 (C): HA 4.792 4.792 3.975 0.817 RESID 77 (C): CA 56.171 56.171 59.307 -3.136 RESID 77 (C): CB 29.070 29.070 25.274 3.796 RESID 77 (C): H 8.469 8.469 8.413 0.056 RESID 78 (S): N 116.190 116.190 116.273 -0.083 RESID 78 (S): HA 4.350 4.350 4.294 0.056 RESID 78 (S): CA 59.984 59.984 61.249 -1.265 RESID 78 (S): CB 63.259 63.259 63.107 0.152 RESID 78 (S): H 7.806 7.806 8.705 -0.899 RESID 79 (N): HA 4.633 4.633 4.651 -0.018 RESID 79 (N): CA 53.536 53.536 54.219 -0.683 RESID 79 (N): CB 37.889 37.889 39.101 -1.212 RESID 80 (D): N 118.119 118.119 117.413 0.706 RESID 80 (D): HA 4.865 4.865 4.756 0.109 RESID 80 (D): CA 53.262 53.262 52.742 0.520 RESID 80 (D): CB 47.111 47.111 42.982 4.129 RESID 80 (D): H 7.695 7.695 7.432 0.263 RESID 81 (L): N 129.630 129.630 121.549 8.081 RESID 81 (L): HA 4.229 4.229 4.547 -0.318 RESID 81 (L): CA 58.210 58.210 54.989 3.221 RESID 81 (L): CB 42.285 42.285 42.668 -0.383 RESID 81 (L): H 8.583 8.583 8.705 -0.122 RESID 82 (L): N 118.377 118.377 121.330 -2.953 RESID 82 (L): HA 3.678 3.678 3.684 -0.006 RESID 82 (L): CA 58.055 58.055 58.121 -0.066 RESID 82 (L): CB 42.490 42.490 41.624 0.866 RESID 82 (L): H 9.935 9.935 8.601 1.334 RESID 83 (G): N 106.970 106.970 103.710 3.260 RESID 83 (G): CA 47.928 47.928 47.073 0.855 RESID 83 (G): H 7.852 7.852 7.788 0.064 RESID 84 (D): N 123.256 123.256 122.757 0.499 RESID 84 (D): HA 4.425 4.425 4.564 -0.139 RESID 84 (D): CA 56.925 56.925 57.012 -0.087 RESID 84 (D): CB 40.098 40.098 40.877 -0.779 RESID 84 (D): H 7.606 7.606 8.055 -0.449 RESID 85 (L): N 118.775 118.775 120.588 -1.813 RESID 85 (L): HA 4.147 4.147 4.065 0.082 RESID 85 (L): CA 57.252 57.252 57.668 -0.416 RESID 85 (L): CB 41.605 41.605 41.703 -0.098 RESID 85 (L): H 8.039 8.039 8.160 -0.121 RESID 86 (F): N 117.692 117.692 116.484 1.208 RESID 86 (F): HA 4.533 4.533 4.468 0.065 RESID 86 (F): CA 56.831 56.831 57.411 -0.580 RESID 86 (F): CB 38.187 38.187 38.693 -0.506 RESID 86 (F): H 8.685 8.685 7.814 0.871 RESID 87 (G): N 108.119 108.119 106.459 1.660 RESID 87 (G): CA 46.403 46.403 45.231 1.172 RESID 87 (G): H 8.341 8.341 7.957 0.384 RESID 88 (V): N 108.539 108.539 115.310 -6.771 RESID 88 (V): HA 5.014 5.014 4.853 0.161 RESID 88 (V): CA 57.074 57.074 58.205 -1.131 RESID 88 (V): CB 34.907 34.907 33.509 1.398 RESID 88 (V): H 7.151 7.151 8.129 -0.978 RESID 89 (P): HA 4.490 4.490 4.643 -0.153 RESID 89 (P): CA 63.290 63.290 64.361 -1.071 RESID 89 (P): CB 32.126 32.126 32.364 -0.238 RESID 90 (S): N 111.503 111.503 109.713 1.790 RESID 90 (S): HA 5.449 5.449 5.677 -0.228 RESID 90 (S): CA 56.830 56.830 56.581 0.249 RESID 90 (S): CB 65.061 65.061 66.662 -1.601 RESID 90 (S): H 7.340 7.340 7.553 -0.213 RESID 91 (F): N 114.715 114.715 117.172 -2.457 RESID 91 (F): HA 4.903 4.903 5.018 -0.115 RESID 91 (F): CA 56.704 56.704 57.253 -0.549 RESID 91 (F): CB 40.454 40.454 42.362 -1.908 RESID 91 (F): H 8.490 8.490 9.165 -0.675 RESID 92 (S): N 112.135 112.135 117.140 -5.005 RESID 92 (S): HA 5.815 5.815 5.022 0.793 RESID 92 (S): CA 53.850 53.850 56.406 -2.556 RESID 92 (S): CB 64.337 64.337 64.838 -0.501 RESID 92 (S): H 8.746 8.746 8.637 0.109 RESID 93 (V): N 128.542 128.542 121.037 7.505 RESID 93 (V): HA 4.069 4.069 4.098 -0.029 RESID 93 (V): CA 64.409 64.409 64.819 -0.410 RESID 93 (V): CB 32.670 32.670 31.602 1.068 RESID 93 (V): H 10.537 10.537 8.537 2.000 RESID 94 (K): N 113.211 113.211 117.306 -4.095 RESID 94 (K): HA 4.156 4.156 4.337 -0.181 RESID 94 (K): CA 57.434 57.434 55.821 1.613 RESID 94 (K): CB 32.351 32.351 31.946 0.405 RESID 94 (K): H 8.006 8.006 8.311 -0.305 RESID 95 (E): N 120.897 120.897 121.326 -0.429 RESID 95 (E): HA 4.541 4.541 4.397 0.144 RESID 95 (E): CA 54.536 54.536 54.761 -0.225 RESID 95 (E): CB 27.570 27.570 27.650 -0.080 RESID 95 (E): H 7.610 7.610 7.666 -0.056 RESID 96 (H): N 120.577 120.577 121.023 -0.446 RESID 96 (H): CA 59.300 59.300 59.781 -0.481 RESID 96 (H): CB 31.294 31.294 29.673 1.621 RESID 96 (H): H 7.573 7.573 7.563 0.010 RESID 97 (R): HA 4.041 4.041 4.021 0.020 RESID 97 (R): CA 59.364 59.364 58.294 1.070 RESID 97 (R): CB 28.976 28.976 29.095 -0.119 RESID 98 (K): N 119.203 119.203 120.455 -1.252 RESID 98 (K): HA 4.024 4.024 4.129 -0.105 RESID 98 (K): CA 59.445 59.445 58.946 0.499 RESID 98 (K): CB 32.440 32.440 31.528 0.912 RESID 98 (K): H 7.564 7.564 7.202 0.362 RESID 99 (I): N 119.815 119.815 120.410 -0.595 RESID 99 (I): HA 3.158 3.158 3.575 -0.417 RESID 99 (I): CA 65.558 65.558 63.341 2.217 RESID 99 (I): CB 37.203 37.203 36.485 0.718 RESID 99 (I): H 7.534 7.534 7.821 -0.287 RESID 100 (Y): N 117.378 117.378 117.370 0.008 RESID 100 (Y): HA 3.844 3.844 4.221 -0.377 RESID 100 (Y): CA 62.399 62.399 59.310 3.089 RESID 100 (Y): CB 36.968 36.968 37.208 -0.240 RESID 100 (Y): H 7.822 7.822 7.317 0.505 RESID 101 (T): N 114.634 114.634 113.613 1.021 RESID 101 (T): HA 3.897 3.897 4.106 -0.209 RESID 101 (T): CA 67.236 67.236 65.804 1.432 RESID 101 (T): CB 68.781 68.781 68.244 0.537 RESID 101 (T): H 8.150 8.150 8.400 -0.250 RESID 102 (M): N 120.935 120.935 121.395 -0.460 RESID 102 (M): HA 3.692 3.692 4.051 -0.359 RESID 102 (M): CA 59.971 59.971 59.170 0.801 RESID 102 (M): CB 30.449 30.449 31.962 -1.513 RESID 102 (M): H 7.741 7.741 7.904 -0.163 RESID 103 (I): N 119.603 119.603 119.157 0.446 RESID 103 (I): HA 3.405 3.405 3.627 -0.222 RESID 103 (I): CA 66.696 66.696 64.388 2.308 RESID 103 (I): CB 37.731 37.731 38.074 -0.343 RESID 103 (I): H 7.924 7.924 7.499 0.425 RESID 104 (Y): N 119.183 119.183 121.264 -2.081 RESID 104 (Y): HA 4.143 4.143 4.105 0.038 RESID 104 (Y): CA 61.474 61.474 61.401 0.073 RESID 104 (Y): CB 37.360 37.360 38.188 -0.828 RESID 104 (Y): H 8.863 8.863 8.819 0.044 RESID 105 (R): N 116.526 116.526 118.524 -1.998 RESID 105 (R): HA 4.347 4.347 3.655 0.692 RESID 105 (R): CA 58.366 58.366 58.747 -0.381 RESID 105 (R): CB 30.345 30.345 30.164 0.181 RESID 105 (R): H 7.540 7.540 8.114 -0.574 RESID 106 (N): N 117.310 117.310 115.462 1.848 RESID 106 (N): HA 4.828 4.828 4.878 -0.050 RESID 106 (N): CA 54.375 54.375 52.840 1.535 RESID 106 (N): CB 41.987 41.987 40.800 1.187 RESID 106 (N): H 8.369 8.369 7.929 0.440 RESID 107 (L): N 118.221 118.221 117.196 1.025 RESID 107 (L): HA 4.998 4.998 5.499 -0.501 RESID 107 (L): CA 53.585 53.585 53.319 0.266 RESID 107 (L): CB 43.653 43.653 44.211 -0.558 RESID 107 (L): H 7.295 7.295 7.152 0.143 RESID 108 (V): N 122.315 122.315 121.023 1.292 RESID 108 (V): HA 3.973 3.973 4.299 -0.326 RESID 108 (V): CA 63.403 63.403 61.380 2.023 RESID 108 (V): CB 32.361 32.361 32.338 0.023 RESID 108 (V): H 9.067 9.067 8.542 0.525 N HA C CA CB H RESID 5 (N): 0.165 0.119 ----- -1.624 0.018 0.108 RESID 6 (M): 0.868 0.000 ----- 0.251 0.233 0.397 RESID 7 (S): -0.682 0.095 ----- -1.771 0.240 -0.416 RESID 8 (V): 8.439 -0.204 ----- 1.557 -1.814 1.060 RESID 9 (P): ----- -0.115 ----- 0.298 0.366 ----- RESID 10 (T): -0.194 -0.195 ----- 0.629 -2.095 0.885 RESID 11 (D): -3.672 0.056 ----- -1.464 0.174 -0.367 RESID 12 (G): 3.516 ----- ----- 0.706 ----- 0.452 RESID 13 (A): -1.377 -0.415 ----- 1.518 -0.390 0.811 RESID 14 (V): -1.753 -0.096 ----- -0.604 1.833 -0.086 RESID 15 (T): -2.730 -0.208 ----- 1.071 -0.393 -0.009 RESID 16 (T): 0.867 ----- ----- 0.329 1.997 0.090 RESID 18 (Q): ----- -0.326 ----- 0.901 -0.564 ----- RESID 19 (I): 1.442 0.097 ----- -0.559 0.635 0.036 RESID 20 (P): ----- 0.014 ----- 0.400 -0.046 ----- RESID 21 (A): -1.339 -0.019 ----- 0.303 0.305 0.342 RESID 22 (S): -3.014 -0.756 ----- 0.458 -0.668 -0.147 RESID 23 (E): 0.896 -0.300 ----- 1.040 -1.563 0.131 RESID 24 (Q): -0.005 ----- ----- 0.745 0.295 -0.173 RESID 25 (E): ----- ----- ----- 0.215 1.013 ----- RESID 26 (T): -1.616 -0.137 ----- 0.754 0.388 0.265 RESID 27 (L): 2.476 0.420 ----- -0.362 1.869 0.259 RESID 28 (V): 2.507 0.333 ----- -0.726 0.584 1.073 RESID 29 (R): 0.655 0.258 ----- 0.362 2.841 0.787 RESID 32 (P): ----- -0.093 ----- 1.384 1.220 ----- RESID 33 (L): 2.331 0.150 ----- 0.628 -0.156 0.747 RESID 34 (L): 0.294 0.035 ----- -0.828 -0.947 0.240 RESID 35 (L): -1.068 0.063 ----- -0.320 -0.075 -0.129 RESID 36 (K): -0.213 -0.108 ----- 0.158 0.396 -0.482 RESID 37 (L): 2.736 -0.241 ----- 2.638 0.617 0.143 RESID 38 (L): 0.289 -0.124 ----- 0.006 -1.438 0.008 RESID 39 (K): 0.453 0.331 ----- 0.781 -0.153 0.765 RESID 40 (S): 2.721 0.135 ----- 0.508 -0.621 0.343 RESID 41 (V): -2.506 0.364 ----- -1.113 -1.319 -0.172 RESID 42 (G): -1.281 ----- ----- 0.704 ----- 0.005 RESID 43 (A): 2.273 0.144 ----- 2.014 0.457 -0.452 RESID 44 (Q): -5.458 0.448 ----- -1.042 2.189 0.172 RESID 45 (K): -2.575 0.351 ----- -0.541 2.002 -0.132 RESID 46 (D): ----- 0.396 ----- 0.495 0.211 ----- RESID 47 (T): 0.100 0.059 ----- -0.702 0.337 -0.455 RESID 48 (Y): -2.842 -0.115 ----- 2.668 5.999 0.185 RESID 49 (T): -0.273 0.607 ----- 1.048 -0.427 -0.212 RESID 50 (M): 1.730 0.424 ----- -3.057 -1.996 0.839 RESID 51 (K): -0.920 -0.061 ----- 0.647 0.618 -0.061 RESID 52 (E): 0.927 ----- ----- 0.694 2.105 0.367 RESID 53 (V): -1.947 -0.774 ----- 0.985 -0.176 0.226 RESID 54 (L): -2.411 ----- ----- 0.543 -0.234 0.324 RESID 55 (F): 3.209 0.366 ----- -0.595 -0.421 0.543 RESID 56 (Y): 2.217 -0.229 ----- 1.748 0.626 -0.028 RESID 57 (L): 1.078 -0.207 ----- 0.791 0.860 -0.134 RESID 58 (G): 0.308 ----- ----- -0.788 ----- 0.407 RESID 59 (Q): -2.510 -0.133 ----- -0.190 0.479 -0.090 RESID 60 (Y): 2.240 ----- ----- 0.819 0.064 0.811 RESID 61 (I): -0.492 -0.532 ----- 0.781 -0.121 0.127 RESID 62 (M): -2.723 -0.520 ----- 1.772 1.829 -0.298 RESID 63 (T): 2.250 -0.135 ----- 0.282 0.382 0.103 RESID 64 (K): -1.682 -0.259 ----- 1.109 -1.233 0.045 RESID 65 (R): 2.154 -0.577 ----- 0.127 -0.551 0.251 RESID 66 (L): -3.047 0.010 ----- 0.108 -0.127 -0.528 RESID 67 (Y): -2.530 0.816 ----- -1.375 -0.320 -0.936 RESID 68 (D): 3.382 -0.374 ----- 1.131 -0.328 0.301 RESID 69 (E): 1.133 -0.223 ----- 1.299 0.698 -0.051 RESID 70 (K): -2.453 0.094 ----- 0.408 -0.133 0.084 RESID 71 (Q): 4.309 -0.017 ----- -0.875 0.070 0.221 RESID 72 (Q): -4.804 0.455 ----- 1.621 -2.473 -0.595 RESID 73 (H): -4.731 0.136 ----- -0.569 1.595 -0.784 RESID 74 (I): 3.061 -0.049 ----- 1.712 -1.495 0.510 RESID 75 (V): -0.727 -0.439 ----- 0.386 -0.198 -0.274 RESID 76 (Y): -1.772 0.145 ----- 0.962 -0.464 -0.206 RESID 77 (C): 1.026 0.817 ----- -3.136 3.796 0.056 RESID 78 (S): -0.083 0.056 ----- -1.265 0.152 -0.899 RESID 79 (N): ----- -0.018 ----- -0.683 -1.212 ----- RESID 80 (D): 0.706 0.109 ----- 0.520 4.129 0.263 RESID 81 (L): 8.081 -0.318 ----- 3.221 -0.383 -0.122 RESID 82 (L): -2.953 -0.006 ----- -0.066 0.866 1.334 RESID 83 (G): 3.260 ----- ----- 0.855 ----- 0.064 RESID 84 (D): 0.499 -0.139 ----- -0.087 -0.779 -0.449 RESID 85 (L): -1.813 0.082 ----- -0.416 -0.098 -0.121 RESID 86 (F): 1.208 0.065 ----- -0.580 -0.506 0.871 RESID 87 (G): 1.660 ----- ----- 1.172 ----- 0.384 RESID 88 (V): -6.771 0.161 ----- -1.131 1.398 -0.978 RESID 89 (P): ----- -0.153 ----- -1.071 -0.238 ----- RESID 90 (S): 1.790 -0.228 ----- 0.249 -1.601 -0.213 RESID 91 (F): -2.457 -0.115 ----- -0.549 -1.908 -0.675 RESID 92 (S): -5.005 0.793 ----- -2.556 -0.501 0.109 RESID 93 (V): 7.505 -0.029 ----- -0.410 1.068 2.000 RESID 94 (K): -4.095 -0.181 ----- 1.613 0.405 -0.305 RESID 95 (E): -0.429 0.144 ----- -0.225 -0.080 -0.056 RESID 96 (H): -0.446 ----- ----- -0.481 1.621 0.010 RESID 97 (R): ----- 0.020 ----- 1.070 -0.119 ----- RESID 98 (K): -1.252 -0.105 ----- 0.499 0.912 0.362 RESID 99 (I): -0.595 -0.417 ----- 2.217 0.718 -0.287 RESID 100 (Y): 0.008 -0.377 ----- 3.089 -0.240 0.505 RESID 101 (T): 1.021 -0.209 ----- 1.432 0.537 -0.250 RESID 102 (M): -0.460 -0.359 ----- 0.801 -1.513 -0.163 RESID 103 (I): 0.446 -0.222 ----- 2.308 -0.343 0.425 RESID 104 (Y): -2.081 0.038 ----- 0.073 -0.828 0.044 RESID 105 (R): -1.998 0.692 ----- -0.381 0.181 -0.574 RESID 106 (N): 1.848 -0.050 ----- 1.535 1.187 0.440 RESID 107 (L): 1.025 -0.501 ----- 0.266 -0.558 0.143 RESID 108 (V): 1.292 -0.326 ----- 2.023 0.023 0.525 DATA CS_STAT_INFO N RMS: 2.677 ppm Count: 92 Average Difference: 0.037 +/- 2.692 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 100 Average Difference: 0.012 +/- 0.354 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: 1.213 ppm Count: 102 Average Difference: -0.322 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 97 Average Difference: -0.190 +/- 1.302 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 92 Average Difference: -0.105 +/- 0.496 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.176 0.124 RESID 4 (T): CA 61.960 61.960 62.849 -0.889 RESID 4 (T): CB 69.667 69.667 69.119 0.548 RESID 5 (N): N 120.955 120.955 120.636 0.319 RESID 5 (N): HA 4.703 4.703 4.794 -0.091 RESID 5 (N): CA 53.451 53.451 53.155 0.296 RESID 5 (N): CB 38.633 38.633 38.381 0.252 RESID 5 (N): H 8.547 8.547 8.136 0.411 RESID 6 (M): N 120.865 120.865 121.140 -0.275 RESID 6 (M): HA 4.508 4.508 4.443 0.065 RESID 6 (M): CA 55.464 55.464 56.253 -0.789 RESID 6 (M): CB 32.690 32.690 32.828 -0.138 RESID 6 (M): H 8.376 8.376 8.071 0.305 RESID 7 (S): N 117.571 117.571 116.510 1.061 RESID 7 (S): HA 4.447 4.447 4.551 -0.104 RESID 7 (S): CA 58.409 58.409 57.134 1.275 RESID 7 (S): CB 63.762 63.762 62.683 1.079 RESID 7 (S): H 8.383 8.383 8.185 0.198 RESID 8 (V): N 123.292 123.292 122.549 0.743 RESID 8 (V): HA 4.445 4.445 4.370 0.075 RESID 8 (V): CA 59.848 59.848 59.088 0.760 RESID 8 (V): CB 32.663 32.663 30.955 1.708 RESID 8 (V): H 8.230 8.230 7.818 0.412 RESID 9 (P): HA 4.479 4.479 4.414 0.065 RESID 9 (P): CA 63.289 63.289 64.496 -1.207 RESID 9 (P): CB 32.259 32.259 31.524 0.735 RESID 10 (T): N 114.464 114.464 115.299 -0.835 RESID 10 (T): HA 4.308 4.308 4.505 -0.197 RESID 10 (T): CA 61.922 61.922 62.603 -0.681 RESID 10 (T): CB 69.803 69.803 70.378 -0.575 RESID 10 (T): H 8.366 8.366 8.190 0.176 RESID 11 (D): N 122.670 122.670 120.016 2.654 RESID 11 (D): HA 4.596 4.596 4.769 -0.173 RESID 11 (D): CA 54.476 54.476 54.848 -0.372 RESID 11 (D): CB 41.106 41.106 42.707 -1.601 RESID 11 (D): H 8.405 8.405 8.361 0.044 RESID 12 (G): N 109.721 109.721 108.903 0.818 RESID 12 (G): CA 45.317 45.317 45.129 0.188 RESID 12 (G): H 8.417 8.417 8.180 0.237 RESID 13 (A): N 123.725 123.725 123.875 -0.150 RESID 13 (A): HA 4.321 4.321 4.724 -0.403 RESID 13 (A): CA 52.513 52.513 51.456 1.057 RESID 13 (A): CB 19.270 19.270 19.232 0.038 RESID 13 (A): H 8.171 8.171 7.687 0.484 RESID 14 (V): N 119.783 119.783 117.522 2.261 RESID 14 (V): HA 4.180 4.180 4.585 -0.405 RESID 14 (V): CA 62.268 62.268 61.567 0.701 RESID 14 (V): CB 32.799 32.799 33.150 -0.351 RESID 14 (V): H 8.253 8.253 8.146 0.107 RESID 15 (T): N 118.563 118.563 116.716 1.847 RESID 15 (T): HA 4.442 4.442 4.628 -0.186 RESID 15 (T): CA 61.689 61.689 60.953 0.736 RESID 15 (T): CB 69.813 69.813 69.547 0.266 RESID 15 (T): H 8.399 8.399 7.924 0.475 RESID 16 (T): N 116.582 116.582 121.672 -5.090 RESID 16 (T): CA 61.762 61.762 63.605 -1.843 RESID 16 (T): CB 69.914 69.914 69.102 0.812 RESID 16 (T): H 8.265 8.265 8.425 -0.160 RESID 18 (Q): HA 4.330 4.330 4.307 0.023 RESID 18 (Q): CA 55.618 55.618 56.431 -0.813 RESID 18 (Q): CB 29.551 29.551 29.626 -0.075 RESID 19 (I): N 124.521 124.521 125.598 -1.077 RESID 19 (I): HA 4.391 4.391 4.535 -0.144 RESID 19 (I): CA 58.717 58.717 58.436 0.281 RESID 19 (I): CB 38.465 38.465 39.154 -0.689 RESID 19 (I): H 8.311 8.311 8.294 0.017 RESID 20 (P): HA 4.383 4.383 4.510 -0.127 RESID 20 (P): CA 63.079 63.079 62.437 0.642 RESID 20 (P): CB 32.211 32.211 32.724 -0.513 RESID 21 (A): N 125.242 125.242 126.585 -1.343 RESID 21 (A): HA 4.251 4.251 4.372 -0.121 RESID 21 (A): CA 52.951 52.951 51.727 1.224 RESID 21 (A): CB 19.009 19.009 18.605 0.404 RESID 21 (A): H 8.583 8.583 8.326 0.257 RESID 22 (S): N 114.635 114.635 119.495 -4.860 RESID 22 (S): HA 3.851 3.851 4.278 -0.427 RESID 22 (S): CA 58.460 58.460 58.824 -0.364 RESID 22 (S): CB 63.744 63.744 63.273 0.471 RESID 22 (S): H 8.399 8.399 8.257 0.142 RESID 23 (E): N 122.663 122.663 127.375 -4.712 RESID 23 (E): HA 4.313 4.313 4.300 0.013 RESID 23 (E): CA 56.549 56.549 56.226 0.323 RESID 23 (E): CB 29.947 29.947 29.259 0.688 RESID 23 (E): H 8.488 8.488 8.701 -0.213 RESID 24 (Q): N 120.746 120.746 122.945 -2.199 RESID 24 (Q): CA 56.388 56.388 58.464 -2.076 RESID 24 (Q): CB 29.579 29.579 29.187 0.392 RESID 24 (Q): H 8.327 8.327 8.331 -0.004 RESID 25 (E): CA 56.318 56.318 55.431 0.888 RESID 25 (E): CB 30.668 30.668 28.963 1.705 RESID 26 (T): N 118.733 118.733 119.352 -0.619 RESID 26 (T): HA 4.118 4.118 4.340 -0.222 RESID 26 (T): CA 63.422 63.422 61.820 1.602 RESID 26 (T): CB 69.839 69.839 69.799 0.040 RESID 26 (T): H 8.368 8.368 7.978 0.390 RESID 27 (L): N 126.160 126.160 128.224 -2.064 RESID 27 (L): HA 4.759 4.759 4.665 0.094 RESID 27 (L): CA 53.926 53.926 54.639 -0.713 RESID 27 (L): CB 43.175 43.175 42.315 0.860 RESID 27 (L): H 8.467 8.467 8.551 -0.084 RESID 28 (V): N 117.252 117.252 119.206 -1.954 RESID 28 (V): HA 4.722 4.722 4.412 0.310 RESID 28 (V): CA 59.080 59.080 59.565 -0.485 RESID 28 (V): CB 34.392 34.392 34.506 -0.114 RESID 28 (V): H 9.896 9.896 8.762 1.134 RESID 29 (R): N 122.567 122.567 121.614 0.953 RESID 29 (R): HA 5.218 5.218 4.792 0.426 RESID 29 (R): CA 52.544 52.544 51.619 0.925 RESID 29 (R): CB 32.751 32.751 29.369 3.382 RESID 29 (R): H 9.111 9.111 8.670 0.441 RESID 32 (P): HA 4.094 4.094 4.222 -0.128 RESID 32 (P): CA 67.170 67.170 65.713 1.456 RESID 32 (P): CB 32.741 32.741 31.604 1.137 RESID 33 (L): N 118.835 118.835 117.728 1.107 RESID 33 (L): HA 4.208 4.208 4.174 0.034 RESID 33 (L): CA 58.299 58.299 57.555 0.744 RESID 33 (L): CB 41.232 41.232 41.592 -0.360 RESID 33 (L): H 8.806 8.806 7.743 1.063 RESID 34 (L): N 119.527 119.527 119.666 -0.139 RESID 34 (L): HA 4.055 4.055 4.050 0.005 RESID 34 (L): CA 57.006 57.006 57.619 -0.613 RESID 34 (L): CB 40.439 40.439 41.550 -1.111 RESID 34 (L): H 7.749 7.749 7.677 0.072 RESID 35 (L): N 119.928 119.928 119.775 0.153 RESID 35 (L): HA 3.830 3.830 3.835 -0.005 RESID 35 (L): CA 58.219 58.219 58.462 -0.243 RESID 35 (L): CB 41.507 41.507 41.175 0.332 RESID 35 (L): H 8.667 8.667 8.564 0.103 RESID 36 (K): N 118.343 118.343 119.989 -1.646 RESID 36 (K): HA 3.848 3.848 3.982 -0.134 RESID 36 (K): CA 59.677 59.677 59.913 -0.235 RESID 36 (K): CB 32.300 32.300 31.936 0.364 RESID 36 (K): H 7.953 7.953 8.090 -0.137 RESID 37 (L): N 121.579 121.579 116.942 4.637 RESID 37 (L): HA 3.706 3.706 3.584 0.122 RESID 37 (L): CA 59.875 59.875 56.935 2.940 RESID 37 (L): CB 41.170 41.170 40.563 0.607 RESID 37 (L): H 7.523 7.523 7.016 0.507 RESID 38 (L): N 120.817 120.817 120.276 0.541 RESID 38 (L): HA 3.591 3.591 3.926 -0.335 RESID 38 (L): CA 58.117 58.117 58.144 -0.027 RESID 38 (L): CB 39.584 39.584 41.487 -1.903 RESID 38 (L): H 8.376 8.376 8.465 -0.089 RESID 39 (K): N 117.615 117.615 117.442 0.173 RESID 39 (K): HA 4.305 4.305 4.220 0.085 RESID 39 (K): CA 59.290 59.290 58.551 0.739 RESID 39 (K): CB 32.095 32.095 32.323 -0.228 RESID 39 (K): H 8.825 8.825 8.336 0.489 RESID 40 (S): N 117.257 117.257 114.337 2.920 RESID 40 (S): HA 4.417 4.417 4.324 0.093 RESID 40 (S): CA 61.764 61.764 61.202 0.562 RESID 40 (S): CB 62.840 62.840 63.731 -0.891 RESID 40 (S): H 7.968 7.968 7.726 0.242 RESID 41 (V): N 112.959 112.959 113.405 -0.446 RESID 41 (V): HA 4.797 4.797 4.329 0.468 RESID 41 (V): CA 60.545 60.545 61.179 -0.634 RESID 41 (V): CB 30.873 30.873 31.774 -0.902 RESID 41 (V): H 7.257 7.257 7.374 -0.117 RESID 42 (G): N 106.007 106.007 106.830 -0.823 RESID 42 (G): CA 45.513 45.513 44.673 0.840 RESID 42 (G): H 7.489 7.489 7.319 0.170 RESID 43 (A): N 125.114 125.114 122.462 2.652 RESID 43 (A): HA 4.005 4.005 4.429 -0.424 RESID 43 (A): CA 53.438 53.438 51.977 1.461 RESID 43 (A): CB 18.598 18.598 19.315 -0.717 RESID 43 (A): H 7.285 7.285 7.705 -0.420 RESID 44 (Q): N 117.389 117.389 122.440 -5.051 RESID 44 (Q): HA 4.596 4.596 4.283 0.313 RESID 44 (Q): CA 55.699 55.699 56.511 -0.812 RESID 44 (Q): CB 31.343 31.343 29.207 2.136 RESID 44 (Q): H 8.881 8.881 8.821 0.060 RESID 45 (K): N 117.973 117.973 121.105 -3.132 RESID 45 (K): HA 4.712 4.712 4.341 0.371 RESID 45 (K): CA 55.501 55.501 55.976 -0.475 RESID 45 (K): CB 35.143 35.143 33.106 2.037 RESID 45 (K): H 7.383 7.383 7.825 -0.442 RESID 46 (D): HA 4.980 4.980 4.866 0.114 RESID 46 (D): CA 55.167 55.167 54.772 0.395 RESID 46 (D): CB 42.182 42.182 42.183 -0.001 RESID 47 (T): N 109.235 109.235 107.650 1.585 RESID 47 (T): HA 5.025 5.025 4.944 0.081 RESID 47 (T): CA 59.584 59.584 59.965 -0.381 RESID 47 (T): CB 71.849 71.849 71.833 0.016 RESID 47 (T): H 6.966 6.966 7.364 -0.398 RESID 48 (Y): N 117.638 117.638 116.228 1.410 RESID 48 (Y): HA 4.924 4.924 4.973 -0.049 RESID 48 (Y): CA 57.810 57.810 55.867 1.943 RESID 48 (Y): CB 46.248 46.248 40.211 6.037 RESID 48 (Y): H 8.635 8.635 7.892 0.743 RESID 49 (T): N 111.656 111.656 110.357 1.299 RESID 49 (T): HA 5.112 5.112 4.963 0.149 RESID 49 (T): CA 60.730 60.730 59.004 1.726 RESID 49 (T): CB 70.803 70.803 71.636 -0.833 RESID 49 (T): H 9.277 9.277 8.701 0.576 RESID 50 (M): N 121.950 121.950 121.607 0.343 RESID 50 (M): HA 4.481 4.481 4.182 0.299 RESID 50 (M): CA 57.190 57.190 59.665 -2.475 RESID 50 (M): CB 29.949 29.949 32.600 -2.651 RESID 50 (M): H 9.554 9.554 9.054 0.500 RESID 51 (K): N 118.032 118.032 117.682 0.350 RESID 51 (K): HA 3.965 3.965 3.874 0.091 RESID 51 (K): CA 60.249 60.249 59.413 0.836 RESID 51 (K): CB 32.595 32.595 31.899 0.696 RESID 51 (K): H 8.478 8.478 8.224 0.254 RESID 52 (E): N 120.286 120.286 120.400 -0.114 RESID 52 (E): CA 59.621 59.621 59.257 0.364 RESID 52 (E): CB 31.733 31.733 29.546 2.187 RESID 52 (E): H 8.047 8.047 7.529 0.518 RESID 53 (V): N 119.733 119.733 120.231 -0.498 RESID 53 (V): HA 3.388 3.388 3.441 -0.053 RESID 53 (V): CA 68.130 68.130 65.409 2.721 RESID 53 (V): CB 31.205 31.205 31.225 -0.020 RESID 53 (V): H 8.383 8.383 8.078 0.305 RESID 54 (L): N 117.367 117.367 120.132 -2.765 RESID 54 (L): CA 58.490 58.490 57.937 0.554 RESID 54 (L): CB 41.216 41.216 41.148 0.068 RESID 54 (L): H 8.612 8.612 7.279 1.333 RESID 55 (F): N 122.765 122.765 116.446 6.319 RESID 55 (F): HA 4.433 4.433 4.203 0.230 RESID 55 (F): CA 61.653 61.653 61.748 -0.095 RESID 55 (F): CB 38.700 38.700 38.197 0.503 RESID 55 (F): H 8.427 8.427 7.271 1.156 RESID 56 (Y): N 119.383 119.383 117.309 2.074 RESID 56 (Y): HA 3.942 3.942 4.264 -0.322 RESID 56 (Y): CA 62.948 62.948 59.715 3.233 RESID 56 (Y): CB 38.727 38.727 37.741 0.986 RESID 56 (Y): H 8.628 8.628 8.797 -0.169 RESID 57 (L): N 120.850 120.850 119.749 1.101 RESID 57 (L): HA 3.944 3.944 4.035 -0.091 RESID 57 (L): CA 58.326 58.326 57.320 1.006 RESID 57 (L): CB 42.771 42.771 41.673 1.097 RESID 57 (L): H 8.866 8.866 8.788 0.078 RESID 58 (G): N 106.768 106.768 106.552 0.216 RESID 58 (G): CA 46.351 46.351 47.198 -0.847 RESID 58 (G): H 8.354 8.354 8.015 0.339 RESID 59 (Q): N 119.028 119.028 121.529 -2.501 RESID 59 (Q): HA 3.854 3.854 4.109 -0.255 RESID 59 (Q): CA 58.288 58.288 58.611 -0.323 RESID 59 (Q): CB 28.461 28.461 27.980 0.481 RESID 59 (Q): H 7.668 7.668 7.903 -0.235 RESID 60 (Y): N 123.972 123.972 121.638 2.334 RESID 60 (Y): CA 62.800 62.800 62.123 0.677 RESID 60 (Y): CB 38.530 38.530 38.474 0.056 RESID 60 (Y): H 8.652 8.652 7.651 1.001 RESID 61 (I): N 118.923 118.923 119.185 -0.262 RESID 61 (I): HA 3.070 3.070 3.627 -0.557 RESID 61 (I): CA 65.899 65.899 65.330 0.569 RESID 61 (I): CB 37.826 37.826 37.922 -0.096 RESID 61 (I): H 8.033 8.033 8.049 -0.016 RESID 62 (M): N 116.136 116.136 118.219 -2.083 RESID 62 (M): HA 3.961 3.961 4.468 -0.507 RESID 62 (M): CA 59.671 59.671 59.441 0.230 RESID 62 (M): CB 33.546 33.546 32.940 0.606 RESID 62 (M): H 8.188 8.188 8.126 0.062 RESID 63 (T): N 115.445 115.445 113.585 1.860 RESID 63 (T): HA 3.947 3.947 4.035 -0.088 RESID 63 (T): CA 66.131 66.131 65.619 0.512 RESID 63 (T): CB 69.288 69.288 68.801 0.487 RESID 63 (T): H 8.561 8.561 8.486 0.075 RESID 64 (K): N 118.359 118.359 119.570 -1.211 RESID 64 (K): HA 3.995 3.995 4.176 -0.181 RESID 64 (K): CA 56.222 56.222 55.206 1.016 RESID 64 (K): CB 31.144 31.144 32.487 -1.343 RESID 64 (K): H 7.566 7.566 7.482 0.084 RESID 65 (R): N 117.228 117.228 115.857 1.371 RESID 65 (R): HA 3.272 3.272 4.035 -0.763 RESID 65 (R): CA 56.344 56.344 56.264 0.080 RESID 65 (R): CB 26.420 26.420 27.000 -0.580 RESID 65 (R): H 7.495 7.495 7.229 0.266 RESID 66 (L): N 113.387 113.387 117.032 -3.645 RESID 66 (L): HA 4.225 4.225 4.414 -0.189 RESID 66 (L): CA 55.221 55.221 54.849 0.372 RESID 66 (L): CB 41.930 41.930 42.574 -0.644 RESID 66 (L): H 7.446 7.446 8.470 -1.024 RESID 67 (Y): N 112.524 112.524 115.522 -2.998 RESID 67 (Y): HA 5.199 5.199 4.517 0.682 RESID 67 (Y): CA 53.662 53.662 55.118 -1.456 RESID 67 (Y): CB 39.181 39.181 39.605 -0.424 RESID 67 (Y): H 6.193 6.193 7.240 -1.047 RESID 68 (D): N 123.815 123.815 120.160 3.655 RESID 68 (D): HA 4.418 4.418 4.801 -0.383 RESID 68 (D): CA 54.174 54.174 52.758 1.416 RESID 68 (D): CB 42.901 42.901 43.407 -0.506 RESID 68 (D): H 8.656 8.656 8.300 0.356 RESID 69 (E): N 124.512 124.512 123.384 1.128 RESID 69 (E): HA 4.014 4.014 4.144 -0.130 RESID 69 (E): CA 59.606 59.606 57.994 1.612 RESID 69 (E): CB 30.122 30.122 29.467 0.655 RESID 69 (E): H 8.695 8.695 8.769 -0.074 RESID 70 (K): N 115.928 115.928 116.270 -0.342 RESID 70 (K): HA 4.471 4.471 4.380 0.091 RESID 70 (K): CA 57.113 57.113 56.315 0.798 RESID 70 (K): CB 33.430 33.430 33.400 0.030 RESID 70 (K): H 8.233 8.233 7.948 0.285 RESID 71 (Q): N 122.137 122.137 119.469 2.668 RESID 71 (Q): HA 4.709 4.709 4.583 0.126 RESID 71 (Q): CA 53.981 53.981 54.991 -1.010 RESID 71 (Q): CB 29.264 29.264 30.591 -1.327 RESID 71 (Q): H 8.479 8.479 8.196 0.283 RESID 72 (Q): N 118.771 118.771 123.559 -4.788 RESID 72 (Q): HA 4.712 4.712 4.111 0.601 RESID 72 (Q): CA 59.553 59.553 57.945 1.608 RESID 72 (Q): CB 26.431 26.431 29.029 -2.598 RESID 72 (Q): H 8.470 8.470 8.968 -0.498 RESID 73 (H): N 107.762 107.762 111.721 -3.959 RESID 73 (H): HA 4.591 4.591 4.510 0.081 RESID 73 (H): CA 55.568 55.568 55.376 0.192 RESID 73 (H): CB 31.140 31.140 29.360 1.780 RESID 73 (H): H 7.580 7.580 8.366 -0.786 RESID 74 (I): N 123.627 123.627 120.767 2.860 RESID 74 (I): HA 4.065 4.065 4.222 -0.157 RESID 74 (I): CA 60.355 60.355 58.353 2.002 RESID 74 (I): CB 36.969 36.969 38.292 -1.323 RESID 74 (I): H 7.997 7.997 7.140 0.857 RESID 75 (V): N 125.536 125.536 127.209 -1.673 RESID 75 (V): HA 3.677 3.677 4.109 -0.432 RESID 75 (V): CA 60.825 60.825 61.014 -0.189 RESID 75 (V): CB 32.335 32.335 32.052 0.283 RESID 75 (V): H 8.317 8.317 8.649 -0.332 RESID 76 (Y): N 125.565 125.565 129.313 -3.748 RESID 76 (Y): HA 4.651 4.651 4.468 0.183 RESID 76 (Y): CA 61.439 61.439 60.499 0.940 RESID 76 (Y): CB 38.643 38.643 38.752 -0.108 RESID 76 (Y): H 8.286 8.286 8.654 -0.368 RESID 77 (C): N 116.918 116.918 115.408 1.510 RESID 77 (C): HA 4.792 4.792 4.065 0.727 RESID 77 (C): CA 56.171 56.171 59.309 -3.138 RESID 77 (C): CB 29.070 29.070 25.267 3.803 RESID 77 (C): H 8.469 8.469 8.591 -0.122 RESID 78 (S): N 116.190 116.190 115.393 0.797 RESID 78 (S): HA 4.350 4.350 4.342 0.008 RESID 78 (S): CA 59.984 59.984 61.205 -1.221 RESID 78 (S): CB 63.259 63.259 62.986 0.272 RESID 78 (S): H 7.806 7.806 8.777 -0.971 RESID 79 (N): HA 4.633 4.633 4.692 -0.059 RESID 79 (N): CA 53.536 53.536 54.539 -1.003 RESID 79 (N): CB 37.889 37.889 38.672 -0.783 RESID 80 (D): N 118.119 118.119 117.844 0.275 RESID 80 (D): HA 4.865 4.865 4.783 0.082 RESID 80 (D): CA 53.262 53.262 53.207 0.055 RESID 80 (D): CB 47.111 47.111 43.466 3.645 RESID 80 (D): H 7.695 7.695 7.311 0.384 RESID 81 (L): N 129.630 129.630 121.207 8.423 RESID 81 (L): HA 4.229 4.229 4.598 -0.369 RESID 81 (L): CA 58.210 58.210 55.594 2.616 RESID 81 (L): CB 42.285 42.285 42.617 -0.332 RESID 81 (L): H 8.583 8.583 8.700 -0.117 RESID 82 (L): N 118.377 118.377 121.756 -3.379 RESID 82 (L): HA 3.678 3.678 3.985 -0.307 RESID 82 (L): CA 58.055 58.055 58.505 -0.450 RESID 82 (L): CB 42.490 42.490 41.448 1.042 RESID 82 (L): H 9.935 9.935 8.103 1.832 RESID 83 (G): N 106.970 106.970 104.415 2.555 RESID 83 (G): CA 47.928 47.928 47.116 0.812 RESID 83 (G): H 7.852 7.852 7.862 -0.010 RESID 84 (D): N 123.256 123.256 123.855 -0.599 RESID 84 (D): HA 4.425 4.425 4.515 -0.090 RESID 84 (D): CA 56.925 56.925 57.017 -0.092 RESID 84 (D): CB 40.098 40.098 41.034 -0.936 RESID 84 (D): H 7.606 7.606 7.969 -0.363 RESID 85 (L): N 118.775 118.775 119.748 -0.973 RESID 85 (L): HA 4.147 4.147 4.111 0.036 RESID 85 (L): CA 57.252 57.252 57.685 -0.433 RESID 85 (L): CB 41.605 41.605 41.717 -0.112 RESID 85 (L): H 8.039 8.039 8.330 -0.291 RESID 86 (F): N 117.692 117.692 118.008 -0.316 RESID 86 (F): HA 4.533 4.533 4.348 0.185 RESID 86 (F): CA 56.831 56.831 59.422 -2.591 RESID 86 (F): CB 38.187 38.187 40.012 -1.825 RESID 86 (F): H 8.685 8.685 7.776 0.909 RESID 87 (G): N 108.119 108.119 107.074 1.045 RESID 87 (G): CA 46.403 46.403 44.953 1.450 RESID 87 (G): H 8.341 8.341 7.566 0.775 RESID 88 (V): N 108.539 108.539 113.740 -5.201 RESID 88 (V): HA 5.014 5.014 4.836 0.178 RESID 88 (V): CA 57.074 57.074 58.076 -1.002 RESID 88 (V): CB 34.907 34.907 33.863 1.044 RESID 88 (V): H 7.151 7.151 8.042 -0.891 RESID 89 (P): HA 4.490 4.490 4.666 -0.176 RESID 89 (P): CA 63.290 63.290 63.895 -0.605 RESID 89 (P): CB 32.126 32.126 32.491 -0.365 RESID 90 (S): N 111.503 111.503 110.921 0.582 RESID 90 (S): HA 5.449 5.449 5.663 -0.214 RESID 90 (S): CA 56.830 56.830 57.709 -0.879 RESID 90 (S): CB 65.061 65.061 66.730 -1.669 RESID 90 (S): H 7.340 7.340 7.502 -0.162 RESID 91 (F): N 114.715 114.715 120.411 -5.696 RESID 91 (F): HA 4.903 4.903 5.136 -0.233 RESID 91 (F): CA 56.704 56.704 55.868 0.836 RESID 91 (F): CB 40.454 40.454 42.320 -1.866 RESID 91 (F): H 8.490 8.490 9.158 -0.668 RESID 92 (S): N 112.135 112.135 115.769 -3.634 RESID 92 (S): HA 5.815 5.815 5.156 0.659 RESID 92 (S): CA 53.850 53.850 55.341 -1.491 RESID 92 (S): CB 64.337 64.337 64.538 -0.201 RESID 92 (S): H 8.746 8.746 8.526 0.220 RESID 93 (V): N 128.542 128.542 124.560 3.982 RESID 93 (V): HA 4.069 4.069 4.064 0.005 RESID 93 (V): CA 64.409 64.409 64.341 0.068 RESID 93 (V): CB 32.670 32.670 31.537 1.133 RESID 93 (V): H 10.537 10.537 8.316 2.221 RESID 94 (K): N 113.211 113.211 117.354 -4.143 RESID 94 (K): HA 4.156 4.156 4.035 0.121 RESID 94 (K): CA 57.434 57.434 56.569 0.865 RESID 94 (K): CB 32.351 32.351 32.180 0.171 RESID 94 (K): H 8.006 8.006 7.410 0.596 RESID 95 (E): N 120.897 120.897 120.188 0.709 RESID 95 (E): HA 4.541 4.541 4.396 0.145 RESID 95 (E): CA 54.536 54.536 54.980 -0.444 RESID 95 (E): CB 27.570 27.570 27.961 -0.391 RESID 95 (E): H 7.610 7.610 7.545 0.065 RESID 96 (H): N 120.577 120.577 121.906 -1.329 RESID 96 (H): CA 59.300 59.300 59.168 0.132 RESID 96 (H): CB 31.294 31.294 30.101 1.193 RESID 96 (H): H 7.573 7.573 7.591 -0.018 RESID 97 (R): HA 4.041 4.041 3.837 0.204 RESID 97 (R): CA 59.364 59.364 59.587 -0.223 RESID 97 (R): CB 28.976 28.976 29.949 -0.973 RESID 98 (K): N 119.203 119.203 118.631 0.572 RESID 98 (K): HA 4.024 4.024 4.308 -0.284 RESID 98 (K): CA 59.445 59.445 58.639 0.806 RESID 98 (K): CB 32.440 32.440 31.239 1.201 RESID 98 (K): H 7.564 7.564 8.110 -0.546 RESID 99 (I): N 119.815 119.815 119.967 -0.152 RESID 99 (I): HA 3.158 3.158 3.617 -0.459 RESID 99 (I): CA 65.558 65.558 62.548 3.010 RESID 99 (I): CB 37.203 37.203 36.825 0.378 RESID 99 (I): H 7.534 7.534 6.982 0.552 RESID 100 (Y): N 117.378 117.378 118.647 -1.269 RESID 100 (Y): HA 3.844 3.844 4.380 -0.536 RESID 100 (Y): CA 62.399 62.399 58.985 3.414 RESID 100 (Y): CB 36.968 36.968 37.212 -0.244 RESID 100 (Y): H 7.822 7.822 7.355 0.467 RESID 101 (T): N 114.634 114.634 112.530 2.104 RESID 101 (T): HA 3.897 3.897 4.354 -0.457 RESID 101 (T): CA 67.236 67.236 65.756 1.480 RESID 101 (T): CB 68.781 68.781 68.509 0.272 RESID 101 (T): H 8.150 8.150 8.713 -0.563 RESID 102 (M): N 120.935 120.935 121.564 -0.629 RESID 102 (M): HA 3.692 3.692 4.404 -0.712 RESID 102 (M): CA 59.971 59.971 59.132 0.839 RESID 102 (M): CB 30.449 30.449 32.326 -1.877 RESID 102 (M): H 7.741 7.741 7.709 0.032 RESID 103 (I): N 119.603 119.603 117.894 1.709 RESID 103 (I): HA 3.405 3.405 3.838 -0.433 RESID 103 (I): CA 66.696 66.696 64.283 2.413 RESID 103 (I): CB 37.731 37.731 38.456 -0.725 RESID 103 (I): H 7.924 7.924 7.620 0.304 RESID 104 (Y): N 119.183 119.183 121.256 -2.073 RESID 104 (Y): HA 4.143 4.143 4.167 -0.024 RESID 104 (Y): CA 61.474 61.474 61.346 0.128 RESID 104 (Y): CB 37.360 37.360 38.154 -0.794 RESID 104 (Y): H 8.863 8.863 8.824 0.039 RESID 105 (R): N 116.526 116.526 118.614 -2.088 RESID 105 (R): HA 4.347 4.347 3.536 0.811 RESID 105 (R): CA 58.366 58.366 58.545 -0.179 RESID 105 (R): CB 30.345 30.345 30.124 0.221 RESID 105 (R): H 7.540 7.540 8.255 -0.715 RESID 106 (N): N 117.310 117.310 116.382 0.928 RESID 106 (N): HA 4.828 4.828 4.861 -0.033 RESID 106 (N): CA 54.375 54.375 52.877 1.498 RESID 106 (N): CB 41.987 41.987 40.496 1.491 RESID 106 (N): H 8.369 8.369 7.797 0.572 RESID 107 (L): N 118.221 118.221 117.830 0.391 RESID 107 (L): HA 4.998 4.998 5.368 -0.370 RESID 107 (L): CA 53.585 53.585 53.668 -0.083 RESID 107 (L): CB 43.653 43.653 43.590 0.063 RESID 107 (L): H 7.295 7.295 7.199 0.096 RESID 108 (V): N 122.315 122.315 117.502 4.813 RESID 108 (V): HA 3.973 3.973 4.467 -0.494 RESID 108 (V): CA 63.403 63.403 60.679 2.724 RESID 108 (V): CB 32.361 32.361 33.705 -1.344 RESID 108 (V): H 9.067 9.067 8.473 0.595 N HA C CA CB H RESID 5 (N): 0.319 -0.091 ----- 0.296 0.252 0.411 RESID 6 (M): -0.275 0.065 ----- -0.789 -0.138 0.305 RESID 7 (S): 1.061 -0.104 ----- 1.275 1.079 0.198 RESID 8 (V): 0.743 0.075 ----- 0.760 1.708 0.412 RESID 9 (P): ----- 0.065 ----- -1.207 0.735 ----- RESID 10 (T): -0.835 -0.197 ----- -0.681 -0.575 0.176 RESID 11 (D): 2.654 -0.173 ----- -0.372 -1.601 0.044 RESID 12 (G): 0.818 ----- ----- 0.188 ----- 0.237 RESID 13 (A): -0.150 -0.403 ----- 1.057 0.038 0.484 RESID 14 (V): 2.261 -0.405 ----- 0.701 -0.351 0.107 RESID 15 (T): 1.847 -0.186 ----- 0.736 0.266 0.475 RESID 16 (T): -5.090 ----- ----- -1.843 0.812 -0.160 RESID 18 (Q): ----- 0.023 ----- -0.813 -0.075 ----- RESID 19 (I): -1.077 -0.144 ----- 0.281 -0.689 0.017 RESID 20 (P): ----- -0.127 ----- 0.642 -0.513 ----- RESID 21 (A): -1.343 -0.121 ----- 1.224 0.404 0.257 RESID 22 (S): -4.860 -0.427 ----- -0.364 0.471 0.142 RESID 23 (E): -4.712 0.013 ----- 0.323 0.688 -0.213 RESID 24 (Q): -2.199 ----- ----- -2.076 0.392 -0.004 RESID 25 (E): ----- ----- ----- 0.888 1.705 ----- RESID 26 (T): -0.619 -0.222 ----- 1.602 0.040 0.390 RESID 27 (L): -2.064 0.094 ----- -0.713 0.860 -0.084 RESID 28 (V): -1.954 0.310 ----- -0.485 -0.114 1.134 RESID 29 (R): 0.953 0.426 ----- 0.925 3.382 0.441 RESID 32 (P): ----- -0.128 ----- 1.456 1.137 ----- RESID 33 (L): 1.107 0.034 ----- 0.744 -0.360 1.063 RESID 34 (L): -0.139 0.005 ----- -0.613 -1.111 0.072 RESID 35 (L): 0.153 -0.005 ----- -0.243 0.332 0.103 RESID 36 (K): -1.646 -0.134 ----- -0.235 0.364 -0.137 RESID 37 (L): 4.637 0.122 ----- 2.940 0.607 0.507 RESID 38 (L): 0.541 -0.335 ----- -0.027 -1.903 -0.089 RESID 39 (K): 0.173 0.085 ----- 0.739 -0.228 0.489 RESID 40 (S): 2.920 0.093 ----- 0.562 -0.891 0.242 RESID 41 (V): -0.446 0.468 ----- -0.634 -0.902 -0.117 RESID 42 (G): -0.823 ----- ----- 0.840 ----- 0.170 RESID 43 (A): 2.652 -0.424 ----- 1.461 -0.717 -0.420 RESID 44 (Q): -5.051 0.313 ----- -0.812 2.136 0.060 RESID 45 (K): -3.132 0.371 ----- -0.475 2.037 -0.442 RESID 46 (D): ----- 0.114 ----- 0.395 -0.001 ----- RESID 47 (T): 1.585 0.081 ----- -0.381 0.016 -0.398 RESID 48 (Y): 1.410 -0.049 ----- 1.943 6.037 0.743 RESID 49 (T): 1.299 0.149 ----- 1.726 -0.833 0.576 RESID 50 (M): 0.343 0.299 ----- -2.475 -2.651 0.500 RESID 51 (K): 0.350 0.091 ----- 0.836 0.696 0.254 RESID 52 (E): -0.114 ----- ----- 0.364 2.187 0.518 RESID 53 (V): -0.498 -0.053 ----- 2.721 -0.020 0.305 RESID 54 (L): -2.765 ----- ----- 0.554 0.068 1.333 RESID 55 (F): 6.319 0.230 ----- -0.095 0.503 1.156 RESID 56 (Y): 2.074 -0.322 ----- 3.233 0.986 -0.169 RESID 57 (L): 1.101 -0.091 ----- 1.006 1.097 0.078 RESID 58 (G): 0.216 ----- ----- -0.847 ----- 0.339 RESID 59 (Q): -2.501 -0.255 ----- -0.323 0.481 -0.235 RESID 60 (Y): 2.334 ----- ----- 0.677 0.056 1.001 RESID 61 (I): -0.262 -0.557 ----- 0.569 -0.096 -0.016 RESID 62 (M): -2.083 -0.507 ----- 0.230 0.606 0.062 RESID 63 (T): 1.860 -0.088 ----- 0.512 0.487 0.075 RESID 64 (K): -1.211 -0.181 ----- 1.016 -1.343 0.084 RESID 65 (R): 1.371 -0.763 ----- 0.080 -0.580 0.266 RESID 66 (L): -3.645 -0.189 ----- 0.372 -0.644 -1.024 RESID 67 (Y): -2.998 0.682 ----- -1.456 -0.424 -1.047 RESID 68 (D): 3.655 -0.383 ----- 1.416 -0.506 0.356 RESID 69 (E): 1.128 -0.130 ----- 1.612 0.655 -0.074 RESID 70 (K): -0.342 0.091 ----- 0.798 0.030 0.285 RESID 71 (Q): 2.668 0.126 ----- -1.010 -1.327 0.283 RESID 72 (Q): -4.788 0.601 ----- 1.608 -2.598 -0.498 RESID 73 (H): -3.959 0.081 ----- 0.192 1.780 -0.786 RESID 74 (I): 2.860 -0.157 ----- 2.002 -1.323 0.857 RESID 75 (V): -1.673 -0.432 ----- -0.189 0.283 -0.332 RESID 76 (Y): -3.748 0.183 ----- 0.940 -0.108 -0.368 RESID 77 (C): 1.510 0.727 ----- -3.138 3.803 -0.122 RESID 78 (S): 0.797 0.008 ----- -1.221 0.272 -0.971 RESID 79 (N): ----- -0.059 ----- -1.003 -0.783 ----- RESID 80 (D): 0.275 0.082 ----- 0.055 3.645 0.384 RESID 81 (L): 8.423 -0.369 ----- 2.616 -0.332 -0.117 RESID 82 (L): -3.379 -0.307 ----- -0.450 1.042 1.832 RESID 83 (G): 2.555 ----- ----- 0.812 ----- -0.010 RESID 84 (D): -0.599 -0.090 ----- -0.092 -0.936 -0.363 RESID 85 (L): -0.973 0.036 ----- -0.433 -0.112 -0.291 RESID 86 (F): -0.316 0.185 ----- -2.591 -1.825 0.909 RESID 87 (G): 1.045 ----- ----- 1.450 ----- 0.775 RESID 88 (V): -5.201 0.178 ----- -1.002 1.044 -0.891 RESID 89 (P): ----- -0.176 ----- -0.605 -0.365 ----- RESID 90 (S): 0.582 -0.214 ----- -0.879 -1.669 -0.162 RESID 91 (F): -5.696 -0.233 ----- 0.836 -1.866 -0.668 RESID 92 (S): -3.634 0.659 ----- -1.491 -0.201 0.220 RESID 93 (V): 3.982 0.005 ----- 0.068 1.133 2.221 RESID 94 (K): -4.143 0.121 ----- 0.865 0.171 0.596 RESID 95 (E): 0.709 0.145 ----- -0.444 -0.391 0.065 RESID 96 (H): -1.329 ----- ----- 0.132 1.193 -0.018 RESID 97 (R): ----- 0.204 ----- -0.223 -0.973 ----- RESID 98 (K): 0.572 -0.284 ----- 0.806 1.201 -0.546 RESID 99 (I): -0.152 -0.459 ----- 3.010 0.378 0.552 RESID 100 (Y): -1.269 -0.536 ----- 3.414 -0.244 0.467 RESID 101 (T): 2.104 -0.457 ----- 1.480 0.272 -0.563 RESID 102 (M): -0.629 -0.712 ----- 0.839 -1.877 0.032 RESID 103 (I): 1.709 -0.433 ----- 2.413 -0.725 0.304 RESID 104 (Y): -2.073 -0.024 ----- 0.128 -0.794 0.039 RESID 105 (R): -2.088 0.811 ----- -0.179 0.221 -0.715 RESID 106 (N): 0.928 -0.033 ----- 1.498 1.491 0.572 RESID 107 (L): 0.391 -0.370 ----- -0.083 0.063 0.096 RESID 108 (V): 4.813 -0.494 ----- 2.724 -1.344 0.595 DATA CS_STAT_INFO N RMS: 2.598 ppm Count: 92 Average Difference: 0.160 +/- 2.607 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 100 Average Difference: 0.038 +/- 0.340 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: 1.281 ppm Count: 102 Average Difference: -0.330 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 97 Average Difference: -0.153 +/- 1.317 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 92 Average Difference: -0.159 +/- 0.557 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.333 -0.033 RESID 4 (T): CA 61.960 61.960 62.447 -0.487 RESID 4 (T): CB 69.667 69.667 68.943 0.724 RESID 5 (N): N 120.955 120.955 122.113 -1.158 RESID 5 (N): HA 4.703 4.703 4.455 0.248 RESID 5 (N): CA 53.451 53.451 53.819 -0.368 RESID 5 (N): CB 38.633 38.633 38.124 0.509 RESID 5 (N): H 8.547 8.547 8.755 -0.208 RESID 6 (M): N 120.865 120.865 120.426 0.439 RESID 6 (M): HA 4.508 4.508 4.339 0.169 RESID 6 (M): CA 55.464 55.464 57.657 -2.193 RESID 6 (M): CB 32.690 32.690 33.181 -0.491 RESID 6 (M): H 8.376 8.376 8.310 0.066 RESID 7 (S): N 117.571 117.571 116.196 1.375 RESID 7 (S): HA 4.447 4.447 4.565 -0.118 RESID 7 (S): CA 58.409 58.409 58.198 0.211 RESID 7 (S): CB 63.762 63.762 61.648 2.114 RESID 7 (S): H 8.383 8.383 8.151 0.232 RESID 8 (V): N 123.292 123.292 121.683 1.609 RESID 8 (V): HA 4.445 4.445 4.666 -0.221 RESID 8 (V): CA 59.848 59.848 58.623 1.225 RESID 8 (V): CB 32.663 32.663 31.520 1.143 RESID 8 (V): H 8.230 8.230 7.766 0.464 RESID 9 (P): HA 4.479 4.479 4.478 0.001 RESID 9 (P): CA 63.289 63.289 64.017 -0.729 RESID 9 (P): CB 32.259 32.259 31.306 0.953 RESID 10 (T): N 114.464 114.464 117.923 -3.459 RESID 10 (T): HA 4.308 4.308 4.342 -0.034 RESID 10 (T): CA 61.922 61.922 62.855 -0.933 RESID 10 (T): CB 69.803 69.803 69.564 0.239 RESID 10 (T): H 8.366 8.366 8.488 -0.122 RESID 11 (D): N 122.670 122.670 120.440 2.230 RESID 11 (D): HA 4.596 4.596 4.739 -0.143 RESID 11 (D): CA 54.476 54.476 53.443 1.033 RESID 11 (D): CB 41.106 41.106 42.486 -1.380 RESID 11 (D): H 8.405 8.405 7.931 0.474 RESID 12 (G): N 109.721 109.721 107.628 2.093 RESID 12 (G): CA 45.317 45.317 45.496 -0.179 RESID 12 (G): H 8.417 8.417 8.174 0.243 RESID 13 (A): N 123.725 123.725 124.519 -0.794 RESID 13 (A): HA 4.321 4.321 4.679 -0.358 RESID 13 (A): CA 52.513 52.513 51.949 0.564 RESID 13 (A): CB 19.270 19.270 20.108 -0.838 RESID 13 (A): H 8.171 8.171 8.043 0.128 RESID 14 (V): N 119.783 119.783 122.036 -2.253 RESID 14 (V): HA 4.180 4.180 4.343 -0.163 RESID 14 (V): CA 62.268 62.268 61.099 1.169 RESID 14 (V): CB 32.799 32.799 31.545 1.254 RESID 14 (V): H 8.253 8.253 8.113 0.140 RESID 15 (T): N 118.563 118.563 121.519 -2.956 RESID 15 (T): HA 4.442 4.442 4.354 0.088 RESID 15 (T): CA 61.689 61.689 62.481 -0.792 RESID 15 (T): CB 69.813 69.813 68.772 1.040 RESID 15 (T): H 8.399 8.399 8.673 -0.274 RESID 16 (T): N 116.582 116.582 123.841 -7.259 RESID 16 (T): CA 61.762 61.762 62.091 -0.329 RESID 16 (T): CB 69.914 69.914 69.435 0.479 RESID 16 (T): H 8.265 8.265 8.329 -0.064 RESID 18 (Q): HA 4.330 4.330 4.267 0.063 RESID 18 (Q): CA 55.618 55.618 55.926 -0.308 RESID 18 (Q): CB 29.551 29.551 29.064 0.487 RESID 19 (I): N 124.521 124.521 127.535 -3.014 RESID 19 (I): HA 4.391 4.391 4.116 0.275 RESID 19 (I): CA 58.717 58.717 60.372 -1.655 RESID 19 (I): CB 38.465 38.465 37.608 0.858 RESID 19 (I): H 8.311 8.311 8.448 -0.137 RESID 20 (P): HA 4.383 4.383 4.320 0.063 RESID 20 (P): CA 63.079 63.079 63.744 -0.665 RESID 20 (P): CB 32.211 32.211 31.128 1.083 RESID 21 (A): N 125.242 125.242 127.956 -2.714 RESID 21 (A): HA 4.251 4.251 4.067 0.184 RESID 21 (A): CA 52.951 52.951 52.696 0.255 RESID 21 (A): CB 19.009 19.009 18.209 0.800 RESID 21 (A): H 8.583 8.583 8.396 0.187 RESID 22 (S): N 114.635 114.635 116.726 -2.091 RESID 22 (S): HA 3.851 3.851 4.574 -0.723 RESID 22 (S): CA 58.460 58.460 57.974 0.486 RESID 22 (S): CB 63.744 63.744 63.028 0.716 RESID 22 (S): H 8.399 8.399 8.565 -0.166 RESID 23 (E): N 122.663 122.663 124.666 -2.003 RESID 23 (E): HA 4.313 4.313 4.342 -0.029 RESID 23 (E): CA 56.549 56.549 57.225 -0.676 RESID 23 (E): CB 29.947 29.947 30.051 -0.104 RESID 23 (E): H 8.488 8.488 8.552 -0.064 RESID 24 (Q): N 120.746 120.746 119.359 1.387 RESID 24 (Q): CA 56.388 56.388 55.077 1.311 RESID 24 (Q): CB 29.579 29.579 29.512 0.066 RESID 24 (Q): H 8.327 8.327 8.293 0.034 RESID 25 (E): CA 56.318 56.318 55.737 0.581 RESID 25 (E): CB 30.668 30.668 30.581 0.087 RESID 26 (T): N 118.733 118.733 121.652 -2.919 RESID 26 (T): HA 4.118 4.118 4.201 -0.083 RESID 26 (T): CA 63.422 63.422 62.765 0.657 RESID 26 (T): CB 69.839 69.839 68.897 0.942 RESID 26 (T): H 8.368 8.368 8.645 -0.277 RESID 27 (L): N 126.160 126.160 129.138 -2.978 RESID 27 (L): HA 4.759 4.759 4.882 -0.123 RESID 27 (L): CA 53.926 53.926 53.658 0.268 RESID 27 (L): CB 43.175 43.175 43.013 0.162 RESID 27 (L): H 8.467 8.467 8.501 -0.034 RESID 28 (V): N 117.252 117.252 118.189 -0.937 RESID 28 (V): HA 4.722 4.722 4.455 0.267 RESID 28 (V): CA 59.080 59.080 59.561 -0.481 RESID 28 (V): CB 34.392 34.392 34.436 -0.044 RESID 28 (V): H 9.896 9.896 9.059 0.837 RESID 29 (R): N 122.567 122.567 122.389 0.178 RESID 29 (R): HA 5.218 5.218 4.874 0.344 RESID 29 (R): CA 52.544 52.544 52.265 0.279 RESID 29 (R): CB 32.751 32.751 29.055 3.696 RESID 29 (R): H 9.111 9.111 8.835 0.276 RESID 32 (P): HA 4.094 4.094 4.181 -0.087 RESID 32 (P): CA 67.170 67.170 65.760 1.410 RESID 32 (P): CB 32.741 32.741 31.548 1.193 RESID 33 (L): N 118.835 118.835 117.978 0.857 RESID 33 (L): HA 4.208 4.208 4.068 0.140 RESID 33 (L): CA 58.299 58.299 57.749 0.550 RESID 33 (L): CB 41.232 41.232 41.466 -0.234 RESID 33 (L): H 8.806 8.806 7.788 1.018 RESID 34 (L): N 119.527 119.527 119.045 0.482 RESID 34 (L): HA 4.055 4.055 4.033 0.022 RESID 34 (L): CA 57.006 57.006 57.681 -0.675 RESID 34 (L): CB 40.439 40.439 41.415 -0.976 RESID 34 (L): H 7.749 7.749 7.804 -0.055 RESID 35 (L): N 119.928 119.928 119.703 0.225 RESID 35 (L): HA 3.830 3.830 3.770 0.060 RESID 35 (L): CA 58.219 58.219 58.459 -0.240 RESID 35 (L): CB 41.507 41.507 41.117 0.390 RESID 35 (L): H 8.667 8.667 8.570 0.097 RESID 36 (K): N 118.343 118.343 119.430 -1.087 RESID 36 (K): HA 3.848 3.848 4.015 -0.167 RESID 36 (K): CA 59.677 59.677 59.510 0.168 RESID 36 (K): CB 32.300 32.300 32.100 0.200 RESID 36 (K): H 7.953 7.953 8.242 -0.289 RESID 37 (L): N 121.579 121.579 118.812 2.767 RESID 37 (L): HA 3.706 3.706 3.849 -0.143 RESID 37 (L): CA 59.875 59.875 57.340 2.535 RESID 37 (L): CB 41.170 41.170 40.625 0.545 RESID 37 (L): H 7.523 7.523 7.270 0.253 RESID 38 (L): N 120.817 120.817 119.677 1.140 RESID 38 (L): HA 3.591 3.591 3.735 -0.144 RESID 38 (L): CA 58.117 58.117 57.989 0.128 RESID 38 (L): CB 39.584 39.584 41.382 -1.798 RESID 38 (L): H 8.376 8.376 8.358 0.018 RESID 39 (K): N 117.615 117.615 116.506 1.109 RESID 39 (K): HA 4.305 4.305 4.100 0.205 RESID 39 (K): CA 59.290 59.290 58.500 0.790 RESID 39 (K): CB 32.095 32.095 32.431 -0.336 RESID 39 (K): H 8.825 8.825 8.233 0.592 RESID 40 (S): N 117.257 117.257 113.109 4.148 RESID 40 (S): HA 4.417 4.417 4.476 -0.059 RESID 40 (S): CA 61.764 61.764 59.759 2.005 RESID 40 (S): CB 62.840 62.840 64.017 -1.177 RESID 40 (S): H 7.968 7.968 7.638 0.330 RESID 41 (V): N 112.959 112.959 113.704 -0.745 RESID 41 (V): HA 4.797 4.797 4.551 0.246 RESID 41 (V): CA 60.545 60.545 61.222 -0.677 RESID 41 (V): CB 30.873 30.873 32.349 -1.476 RESID 41 (V): H 7.257 7.257 7.471 -0.214 RESID 42 (G): N 106.007 106.007 108.479 -2.472 RESID 42 (G): CA 45.513 45.513 44.924 0.589 RESID 42 (G): H 7.489 7.489 7.805 -0.316 RESID 43 (A): N 125.114 125.114 121.549 3.565 RESID 43 (A): HA 4.005 4.005 4.046 -0.041 RESID 43 (A): CA 53.438 53.438 52.049 1.389 RESID 43 (A): CB 18.598 18.598 19.998 -1.400 RESID 43 (A): H 7.285 7.285 7.635 -0.350 RESID 44 (Q): N 117.389 117.389 119.635 -2.246 RESID 44 (Q): HA 4.596 4.596 4.486 0.110 RESID 44 (Q): CA 55.699 55.699 56.007 -0.308 RESID 44 (Q): CB 31.343 31.343 30.848 0.495 RESID 44 (Q): H 8.881 8.881 8.858 0.023 RESID 45 (K): N 117.973 117.973 120.844 -2.871 RESID 45 (K): HA 4.712 4.712 4.348 0.364 RESID 45 (K): CA 55.501 55.501 55.513 -0.012 RESID 45 (K): CB 35.143 35.143 33.745 1.398 RESID 45 (K): H 7.383 7.383 7.789 -0.406 RESID 46 (D): HA 4.980 4.980 4.708 0.272 RESID 46 (D): CA 55.167 55.167 54.825 0.342 RESID 46 (D): CB 42.182 42.182 41.713 0.469 RESID 47 (T): N 109.235 109.235 110.383 -1.148 RESID 47 (T): HA 5.025 5.025 4.624 0.401 RESID 47 (T): CA 59.584 59.584 60.450 -0.866 RESID 47 (T): CB 71.849 71.849 71.014 0.835 RESID 47 (T): H 6.966 6.966 7.279 -0.313 RESID 48 (Y): N 117.638 117.638 121.879 -4.241 RESID 48 (Y): HA 4.924 4.924 4.828 0.096 RESID 48 (Y): CA 57.810 57.810 57.389 0.421 RESID 48 (Y): CB 46.248 46.248 43.284 2.964 RESID 48 (Y): H 8.635 8.635 8.262 0.373 RESID 49 (T): N 111.656 111.656 112.596 -0.940 RESID 49 (T): HA 5.112 5.112 5.260 -0.148 RESID 49 (T): CA 60.730 60.730 60.351 0.379 RESID 49 (T): CB 70.803 70.803 70.608 0.195 RESID 49 (T): H 9.277 9.277 9.572 -0.295 RESID 50 (M): N 121.950 121.950 120.874 1.076 RESID 50 (M): HA 4.481 4.481 4.079 0.402 RESID 50 (M): CA 57.190 57.190 60.045 -2.855 RESID 50 (M): CB 29.949 29.949 31.988 -2.039 RESID 50 (M): H 9.554 9.554 8.996 0.558 RESID 51 (K): N 118.032 118.032 119.862 -1.830 RESID 51 (K): HA 3.965 3.965 3.731 0.234 RESID 51 (K): CA 60.249 60.249 59.563 0.686 RESID 51 (K): CB 32.595 32.595 31.899 0.696 RESID 51 (K): H 8.478 8.478 8.305 0.173 RESID 52 (E): N 120.286 120.286 119.220 1.066 RESID 52 (E): CA 59.621 59.621 59.159 0.462 RESID 52 (E): CB 31.733 31.733 29.981 1.752 RESID 52 (E): H 8.047 8.047 7.595 0.452 RESID 53 (V): N 119.733 119.733 120.744 -1.011 RESID 53 (V): HA 3.388 3.388 3.752 -0.364 RESID 53 (V): CA 68.130 68.130 66.258 1.872 RESID 53 (V): CB 31.205 31.205 30.888 0.317 RESID 53 (V): H 8.383 8.383 7.952 0.431 RESID 54 (L): N 117.367 117.367 120.352 -2.985 RESID 54 (L): CA 58.490 58.490 57.917 0.573 RESID 54 (L): CB 41.216 41.216 41.139 0.077 RESID 54 (L): H 8.612 8.612 7.844 0.768 RESID 55 (F): N 122.765 122.765 116.811 5.954 RESID 55 (F): HA 4.433 4.433 4.061 0.372 RESID 55 (F): CA 61.653 61.653 60.796 0.857 RESID 55 (F): CB 38.700 38.700 37.919 0.781 RESID 55 (F): H 8.427 8.427 7.263 1.164 RESID 56 (Y): N 119.383 119.383 117.015 2.368 RESID 56 (Y): HA 3.942 3.942 4.285 -0.343 RESID 56 (Y): CA 62.948 62.948 61.739 1.209 RESID 56 (Y): CB 38.727 38.727 38.380 0.347 RESID 56 (Y): H 8.628 8.628 8.598 0.030 RESID 57 (L): N 120.850 120.850 120.688 0.162 RESID 57 (L): HA 3.944 3.944 4.104 -0.160 RESID 57 (L): CA 58.326 58.326 57.248 1.078 RESID 57 (L): CB 42.771 42.771 41.899 0.872 RESID 57 (L): H 8.866 8.866 8.850 0.016 RESID 58 (G): N 106.768 106.768 106.488 0.280 RESID 58 (G): CA 46.351 46.351 47.159 -0.808 RESID 58 (G): H 8.354 8.354 8.056 0.298 RESID 59 (Q): N 119.028 119.028 121.667 -2.639 RESID 59 (Q): HA 3.854 3.854 4.040 -0.186 RESID 59 (Q): CA 58.288 58.288 58.749 -0.461 RESID 59 (Q): CB 28.461 28.461 28.066 0.395 RESID 59 (Q): H 7.668 7.668 7.697 -0.029 RESID 60 (Y): N 123.972 123.972 121.347 2.625 RESID 60 (Y): CA 62.800 62.800 61.711 1.089 RESID 60 (Y): CB 38.530 38.530 38.346 0.184 RESID 60 (Y): H 8.652 8.652 7.714 0.938 RESID 61 (I): N 118.923 118.923 119.052 -0.129 RESID 61 (I): HA 3.070 3.070 3.649 -0.579 RESID 61 (I): CA 65.899 65.899 65.008 0.891 RESID 61 (I): CB 37.826 37.826 38.126 -0.300 RESID 61 (I): H 8.033 8.033 7.830 0.203 RESID 62 (M): N 116.136 116.136 119.592 -3.456 RESID 62 (M): HA 3.961 3.961 4.561 -0.600 RESID 62 (M): CA 59.671 59.671 58.012 1.659 RESID 62 (M): CB 33.546 33.546 31.860 1.686 RESID 62 (M): H 8.188 8.188 8.501 -0.313 RESID 63 (T): N 115.445 115.445 113.903 1.542 RESID 63 (T): HA 3.947 3.947 4.079 -0.132 RESID 63 (T): CA 66.131 66.131 66.374 -0.243 RESID 63 (T): CB 69.288 69.288 68.714 0.574 RESID 63 (T): H 8.561 8.561 8.691 -0.130 RESID 64 (K): N 118.359 118.359 119.389 -1.030 RESID 64 (K): HA 3.995 3.995 4.288 -0.293 RESID 64 (K): CA 56.222 56.222 55.032 1.190 RESID 64 (K): CB 31.144 31.144 32.445 -1.301 RESID 64 (K): H 7.566 7.566 7.459 0.107 RESID 65 (R): N 117.228 117.228 116.693 0.535 RESID 65 (R): HA 3.272 3.272 4.075 -0.803 RESID 65 (R): CA 56.344 56.344 56.291 0.053 RESID 65 (R): CB 26.420 26.420 27.005 -0.585 RESID 65 (R): H 7.495 7.495 7.463 0.032 RESID 66 (L): N 113.387 113.387 117.094 -3.707 RESID 66 (L): HA 4.225 4.225 4.380 -0.155 RESID 66 (L): CA 55.221 55.221 54.626 0.595 RESID 66 (L): CB 41.930 41.930 42.324 -0.394 RESID 66 (L): H 7.446 7.446 8.543 -1.097 RESID 67 (Y): N 112.524 112.524 115.718 -3.194 RESID 67 (Y): HA 5.199 5.199 4.424 0.775 RESID 67 (Y): CA 53.662 53.662 55.313 -1.651 RESID 67 (Y): CB 39.181 39.181 39.450 -0.269 RESID 67 (Y): H 6.193 6.193 7.331 -1.138 RESID 68 (D): N 123.815 123.815 119.954 3.861 RESID 68 (D): HA 4.418 4.418 4.823 -0.405 RESID 68 (D): CA 54.174 54.174 53.700 0.474 RESID 68 (D): CB 42.901 42.901 43.091 -0.190 RESID 68 (D): H 8.656 8.656 8.552 0.104 RESID 69 (E): N 124.512 124.512 123.483 1.029 RESID 69 (E): HA 4.014 4.014 4.039 -0.025 RESID 69 (E): CA 59.606 59.606 58.397 1.209 RESID 69 (E): CB 30.122 30.122 29.830 0.292 RESID 69 (E): H 8.695 8.695 8.779 -0.084 RESID 70 (K): N 115.928 115.928 115.366 0.562 RESID 70 (K): HA 4.471 4.471 4.513 -0.042 RESID 70 (K): CA 57.113 57.113 56.192 0.921 RESID 70 (K): CB 33.430 33.430 34.078 -0.648 RESID 70 (K): H 8.233 8.233 8.416 -0.183 RESID 71 (Q): N 122.137 122.137 120.039 2.098 RESID 71 (Q): HA 4.709 4.709 4.778 -0.069 RESID 71 (Q): CA 53.981 53.981 54.328 -0.347 RESID 71 (Q): CB 29.264 29.264 29.323 -0.059 RESID 71 (Q): H 8.479 8.479 8.806 -0.327 RESID 72 (Q): N 118.771 118.771 123.840 -5.069 RESID 72 (Q): HA 4.712 4.712 4.140 0.572 RESID 72 (Q): CA 59.553 59.553 58.187 1.366 RESID 72 (Q): CB 26.431 26.431 28.718 -2.288 RESID 72 (Q): H 8.470 8.470 9.077 -0.607 RESID 73 (H): N 107.762 107.762 112.263 -4.501 RESID 73 (H): HA 4.591 4.591 4.415 0.176 RESID 73 (H): CA 55.568 55.568 56.008 -0.440 RESID 73 (H): CB 31.140 31.140 29.321 1.819 RESID 73 (H): H 7.580 7.580 8.167 -0.587 RESID 74 (I): N 123.627 123.627 120.552 3.075 RESID 74 (I): HA 4.065 4.065 3.862 0.203 RESID 74 (I): CA 60.355 60.355 58.482 1.873 RESID 74 (I): CB 36.969 36.969 37.596 -0.627 RESID 74 (I): H 7.997 7.997 7.211 0.786 RESID 75 (V): N 125.536 125.536 125.948 -0.412 RESID 75 (V): HA 3.677 3.677 4.044 -0.367 RESID 75 (V): CA 60.825 60.825 60.793 0.032 RESID 75 (V): CB 32.335 32.335 33.483 -1.147 RESID 75 (V): H 8.317 8.317 8.244 0.073 RESID 76 (Y): N 125.565 125.565 127.369 -1.804 RESID 76 (Y): HA 4.651 4.651 4.528 0.123 RESID 76 (Y): CA 61.439 61.439 60.347 1.092 RESID 76 (Y): CB 38.643 38.643 39.235 -0.592 RESID 76 (Y): H 8.286 8.286 8.907 -0.621 RESID 77 (C): N 116.918 116.918 116.836 0.082 RESID 77 (C): HA 4.792 4.792 4.048 0.744 RESID 77 (C): CA 56.171 56.171 59.035 -2.864 RESID 77 (C): CB 29.070 29.070 25.281 3.789 RESID 77 (C): H 8.469 8.469 8.533 -0.064 RESID 78 (S): N 116.190 116.190 115.865 0.325 RESID 78 (S): HA 4.350 4.350 4.287 0.063 RESID 78 (S): CA 59.984 59.984 61.046 -1.062 RESID 78 (S): CB 63.259 63.259 62.669 0.591 RESID 78 (S): H 7.806 7.806 8.828 -1.022 RESID 79 (N): HA 4.633 4.633 4.715 -0.082 RESID 79 (N): CA 53.536 53.536 53.860 -0.324 RESID 79 (N): CB 37.889 37.889 38.999 -1.110 RESID 80 (D): N 118.119 118.119 117.926 0.193 RESID 80 (D): HA 4.865 4.865 4.830 0.035 RESID 80 (D): CA 53.262 53.262 53.024 0.238 RESID 80 (D): CB 47.111 47.111 43.459 3.652 RESID 80 (D): H 7.695 7.695 7.661 0.034 RESID 81 (L): N 129.630 129.630 121.931 7.699 RESID 81 (L): HA 4.229 4.229 4.527 -0.298 RESID 81 (L): CA 58.210 58.210 55.849 2.361 RESID 81 (L): CB 42.285 42.285 42.846 -0.561 RESID 81 (L): H 8.583 8.583 8.645 -0.062 RESID 82 (L): N 118.377 118.377 121.213 -2.836 RESID 82 (L): HA 3.678 3.678 3.884 -0.206 RESID 82 (L): CA 58.055 58.055 58.376 -0.321 RESID 82 (L): CB 42.490 42.490 41.713 0.777 RESID 82 (L): H 9.935 9.935 8.569 1.366 RESID 83 (G): N 106.970 106.970 103.888 3.082 RESID 83 (G): CA 47.928 47.928 46.895 1.033 RESID 83 (G): H 7.852 7.852 8.037 -0.185 RESID 84 (D): N 123.256 123.256 122.306 0.950 RESID 84 (D): HA 4.425 4.425 4.785 -0.360 RESID 84 (D): CA 56.925 56.925 56.532 0.393 RESID 84 (D): CB 40.098 40.098 40.988 -0.890 RESID 84 (D): H 7.606 7.606 7.830 -0.224 RESID 85 (L): N 118.775 118.775 119.637 -0.862 RESID 85 (L): HA 4.147 4.147 3.896 0.251 RESID 85 (L): CA 57.252 57.252 57.658 -0.406 RESID 85 (L): CB 41.605 41.605 41.843 -0.237 RESID 85 (L): H 8.039 8.039 8.376 -0.337 RESID 86 (F): N 117.692 117.692 116.718 0.974 RESID 86 (F): HA 4.533 4.533 4.191 0.342 RESID 86 (F): CA 56.831 56.831 60.222 -3.391 RESID 86 (F): CB 38.187 38.187 39.742 -1.555 RESID 86 (F): H 8.685 8.685 7.570 1.115 RESID 87 (G): N 108.119 108.119 107.419 0.700 RESID 87 (G): CA 46.403 46.403 45.019 1.384 RESID 87 (G): H 8.341 8.341 7.857 0.484 RESID 88 (V): N 108.539 108.539 114.046 -5.507 RESID 88 (V): HA 5.014 5.014 4.706 0.308 RESID 88 (V): CA 57.074 57.074 59.392 -2.318 RESID 88 (V): CB 34.907 34.907 32.413 2.494 RESID 88 (V): H 7.151 7.151 7.668 -0.517 RESID 89 (P): HA 4.490 4.490 4.769 -0.279 RESID 89 (P): CA 63.290 63.290 62.912 0.378 RESID 89 (P): CB 32.126 32.126 31.576 0.550 RESID 90 (S): N 111.503 111.503 111.269 0.234 RESID 90 (S): HA 5.449 5.449 5.599 -0.150 RESID 90 (S): CA 56.830 56.830 56.550 0.280 RESID 90 (S): CB 65.061 65.061 66.441 -1.380 RESID 90 (S): H 7.340 7.340 7.639 -0.299 RESID 91 (F): N 114.715 114.715 117.200 -2.485 RESID 91 (F): HA 4.903 4.903 4.036 0.867 RESID 91 (F): CA 56.704 56.704 56.581 0.123 RESID 91 (F): CB 40.454 40.454 41.899 -1.445 RESID 91 (F): H 8.490 8.490 8.937 -0.447 RESID 92 (S): N 112.135 112.135 117.264 -5.129 RESID 92 (S): HA 5.815 5.815 4.869 0.946 RESID 92 (S): CA 53.850 53.850 56.642 -2.792 RESID 92 (S): CB 64.337 64.337 65.332 -0.995 RESID 92 (S): H 8.746 8.746 7.887 0.859 RESID 93 (V): N 128.542 128.542 121.283 7.259 RESID 93 (V): HA 4.069 4.069 4.010 0.059 RESID 93 (V): CA 64.409 64.409 65.584 -1.175 RESID 93 (V): CB 32.670 32.670 31.641 1.029 RESID 93 (V): H 10.537 10.537 8.260 2.277 RESID 94 (K): N 113.211 113.211 116.210 -2.999 RESID 94 (K): HA 4.156 4.156 4.129 0.027 RESID 94 (K): CA 57.434 57.434 56.224 1.210 RESID 94 (K): CB 32.351 32.351 31.719 0.632 RESID 94 (K): H 8.006 8.006 8.226 -0.220 RESID 95 (E): N 120.897 120.897 120.380 0.517 RESID 95 (E): HA 4.541 4.541 4.519 0.022 RESID 95 (E): CA 54.536 54.536 54.843 -0.307 RESID 95 (E): CB 27.570 27.570 27.727 -0.157 RESID 95 (E): H 7.610 7.610 7.688 -0.078 RESID 96 (H): N 120.577 120.577 121.394 -0.817 RESID 96 (H): CA 59.300 59.300 59.114 0.186 RESID 96 (H): CB 31.294 31.294 30.037 1.257 RESID 96 (H): H 7.573 7.573 7.579 -0.006 RESID 97 (R): HA 4.041 4.041 3.809 0.232 RESID 97 (R): CA 59.364 59.364 59.532 -0.168 RESID 97 (R): CB 28.976 28.976 29.708 -0.732 RESID 98 (K): N 119.203 119.203 120.964 -1.761 RESID 98 (K): HA 4.024 4.024 4.163 -0.139 RESID 98 (K): CA 59.445 59.445 58.004 1.441 RESID 98 (K): CB 32.440 32.440 31.768 0.672 RESID 98 (K): H 7.564 7.564 7.190 0.374 RESID 99 (I): N 119.815 119.815 120.633 -0.818 RESID 99 (I): HA 3.158 3.158 3.789 -0.631 RESID 99 (I): CA 65.558 65.558 63.444 2.115 RESID 99 (I): CB 37.203 37.203 36.370 0.833 RESID 99 (I): H 7.534 7.534 7.898 -0.364 RESID 100 (Y): N 117.378 117.378 117.571 -0.193 RESID 100 (Y): HA 3.844 3.844 4.290 -0.446 RESID 100 (Y): CA 62.399 62.399 59.101 3.298 RESID 100 (Y): CB 36.968 36.968 37.122 -0.154 RESID 100 (Y): H 7.822 7.822 8.029 -0.207 RESID 101 (T): N 114.634 114.634 113.665 0.969 RESID 101 (T): HA 3.897 3.897 4.160 -0.263 RESID 101 (T): CA 67.236 67.236 65.881 1.355 RESID 101 (T): CB 68.781 68.781 68.298 0.483 RESID 101 (T): H 8.150 8.150 8.261 -0.111 RESID 102 (M): N 120.935 120.935 121.381 -0.446 RESID 102 (M): HA 3.692 3.692 4.103 -0.411 RESID 102 (M): CA 59.971 59.971 59.703 0.269 RESID 102 (M): CB 30.449 30.449 32.388 -1.939 RESID 102 (M): H 7.741 7.741 8.214 -0.473 RESID 103 (I): N 119.603 119.603 119.246 0.357 RESID 103 (I): HA 3.405 3.405 3.716 -0.311 RESID 103 (I): CA 66.696 66.696 64.698 1.998 RESID 103 (I): CB 37.731 37.731 38.080 -0.349 RESID 103 (I): H 7.924 7.924 7.667 0.257 RESID 104 (Y): N 119.183 119.183 119.966 -0.783 RESID 104 (Y): HA 4.143 4.143 4.150 -0.007 RESID 104 (Y): CA 61.474 61.474 61.171 0.303 RESID 104 (Y): CB 37.360 37.360 38.399 -1.039 RESID 104 (Y): H 8.863 8.863 8.573 0.290 RESID 105 (R): N 116.526 116.526 118.744 -2.218 RESID 105 (R): HA 4.347 4.347 3.700 0.647 RESID 105 (R): CA 58.366 58.366 58.728 -0.362 RESID 105 (R): CB 30.345 30.345 30.544 -0.199 RESID 105 (R): H 7.540 7.540 8.297 -0.757 RESID 106 (N): N 117.310 117.310 115.873 1.437 RESID 106 (N): HA 4.828 4.828 4.751 0.077 RESID 106 (N): CA 54.375 54.375 53.563 0.812 RESID 106 (N): CB 41.987 41.987 39.531 2.456 RESID 106 (N): H 8.369 8.369 7.354 1.015 RESID 107 (L): N 118.221 118.221 116.900 1.321 RESID 107 (L): HA 4.998 4.998 5.667 -0.669 RESID 107 (L): CA 53.585 53.585 52.874 0.711 RESID 107 (L): CB 43.653 43.653 44.341 -0.688 RESID 107 (L): H 7.295 7.295 7.263 0.033 RESID 108 (V): N 122.315 122.315 117.461 4.854 RESID 108 (V): HA 3.973 3.973 4.412 -0.439 RESID 108 (V): CA 63.403 63.403 61.081 2.322 RESID 108 (V): CB 32.361 32.361 33.395 -1.034 RESID 108 (V): H 9.067 9.067 8.025 1.042 N HA C CA CB H RESID 5 (N): -1.158 0.248 ----- -0.368 0.509 -0.208 RESID 6 (M): 0.439 0.169 ----- -2.193 -0.491 0.066 RESID 7 (S): 1.375 -0.118 ----- 0.211 2.114 0.232 RESID 8 (V): 1.609 -0.221 ----- 1.225 1.143 0.464 RESID 9 (P): ----- 0.001 ----- -0.729 0.953 ----- RESID 10 (T): -3.459 -0.034 ----- -0.933 0.239 -0.122 RESID 11 (D): 2.230 -0.143 ----- 1.033 -1.380 0.474 RESID 12 (G): 2.093 ----- ----- -0.179 ----- 0.243 RESID 13 (A): -0.794 -0.358 ----- 0.564 -0.838 0.128 RESID 14 (V): -2.253 -0.163 ----- 1.169 1.254 0.140 RESID 15 (T): -2.956 0.088 ----- -0.792 1.040 -0.274 RESID 16 (T): -7.259 ----- ----- -0.329 0.479 -0.064 RESID 18 (Q): ----- 0.063 ----- -0.308 0.487 ----- RESID 19 (I): -3.014 0.275 ----- -1.655 0.858 -0.137 RESID 20 (P): ----- 0.063 ----- -0.665 1.083 ----- RESID 21 (A): -2.714 0.184 ----- 0.255 0.800 0.187 RESID 22 (S): -2.091 -0.723 ----- 0.486 0.716 -0.166 RESID 23 (E): -2.003 -0.029 ----- -0.676 -0.104 -0.064 RESID 24 (Q): 1.387 ----- ----- 1.311 0.066 0.034 RESID 25 (E): ----- ----- ----- 0.581 0.087 ----- RESID 26 (T): -2.919 -0.083 ----- 0.657 0.942 -0.277 RESID 27 (L): -2.978 -0.123 ----- 0.268 0.162 -0.034 RESID 28 (V): -0.937 0.267 ----- -0.481 -0.044 0.837 RESID 29 (R): 0.178 0.344 ----- 0.279 3.696 0.276 RESID 32 (P): ----- -0.087 ----- 1.410 1.193 ----- RESID 33 (L): 0.857 0.140 ----- 0.550 -0.234 1.018 RESID 34 (L): 0.482 0.022 ----- -0.675 -0.976 -0.055 RESID 35 (L): 0.225 0.060 ----- -0.240 0.390 0.097 RESID 36 (K): -1.087 -0.167 ----- 0.168 0.200 -0.289 RESID 37 (L): 2.767 -0.143 ----- 2.535 0.545 0.253 RESID 38 (L): 1.140 -0.144 ----- 0.128 -1.798 0.018 RESID 39 (K): 1.109 0.205 ----- 0.790 -0.336 0.592 RESID 40 (S): 4.148 -0.059 ----- 2.005 -1.177 0.330 RESID 41 (V): -0.745 0.246 ----- -0.677 -1.476 -0.214 RESID 42 (G): -2.472 ----- ----- 0.589 ----- -0.316 RESID 43 (A): 3.565 -0.041 ----- 1.389 -1.400 -0.350 RESID 44 (Q): -2.246 0.110 ----- -0.308 0.495 0.023 RESID 45 (K): -2.871 0.364 ----- -0.012 1.398 -0.406 RESID 46 (D): ----- 0.272 ----- 0.342 0.469 ----- RESID 47 (T): -1.148 0.401 ----- -0.866 0.835 -0.313 RESID 48 (Y): -4.241 0.096 ----- 0.421 2.964 0.373 RESID 49 (T): -0.940 -0.148 ----- 0.379 0.195 -0.295 RESID 50 (M): 1.076 0.402 ----- -2.855 -2.039 0.558 RESID 51 (K): -1.830 0.234 ----- 0.686 0.696 0.173 RESID 52 (E): 1.066 ----- ----- 0.462 1.752 0.452 RESID 53 (V): -1.011 -0.364 ----- 1.872 0.317 0.431 RESID 54 (L): -2.985 ----- ----- 0.573 0.077 0.768 RESID 55 (F): 5.954 0.372 ----- 0.857 0.781 1.164 RESID 56 (Y): 2.368 -0.343 ----- 1.209 0.347 0.030 RESID 57 (L): 0.162 -0.160 ----- 1.078 0.872 0.016 RESID 58 (G): 0.280 ----- ----- -0.808 ----- 0.298 RESID 59 (Q): -2.639 -0.186 ----- -0.461 0.395 -0.029 RESID 60 (Y): 2.625 ----- ----- 1.089 0.184 0.938 RESID 61 (I): -0.129 -0.579 ----- 0.891 -0.300 0.203 RESID 62 (M): -3.456 -0.600 ----- 1.659 1.686 -0.313 RESID 63 (T): 1.542 -0.132 ----- -0.243 0.574 -0.130 RESID 64 (K): -1.030 -0.293 ----- 1.190 -1.301 0.107 RESID 65 (R): 0.535 -0.803 ----- 0.053 -0.585 0.032 RESID 66 (L): -3.707 -0.155 ----- 0.595 -0.394 -1.097 RESID 67 (Y): -3.194 0.775 ----- -1.651 -0.269 -1.138 RESID 68 (D): 3.861 -0.405 ----- 0.474 -0.190 0.104 RESID 69 (E): 1.029 -0.025 ----- 1.209 0.292 -0.084 RESID 70 (K): 0.562 -0.042 ----- 0.921 -0.648 -0.183 RESID 71 (Q): 2.098 -0.069 ----- -0.347 -0.059 -0.327 RESID 72 (Q): -5.069 0.572 ----- 1.366 -2.288 -0.607 RESID 73 (H): -4.501 0.176 ----- -0.440 1.819 -0.587 RESID 74 (I): 3.075 0.203 ----- 1.873 -0.627 0.786 RESID 75 (V): -0.412 -0.367 ----- 0.032 -1.147 0.073 RESID 76 (Y): -1.804 0.123 ----- 1.092 -0.592 -0.621 RESID 77 (C): 0.082 0.744 ----- -2.864 3.789 -0.064 RESID 78 (S): 0.325 0.063 ----- -1.062 0.591 -1.022 RESID 79 (N): ----- -0.082 ----- -0.324 -1.110 ----- RESID 80 (D): 0.193 0.035 ----- 0.238 3.652 0.034 RESID 81 (L): 7.699 -0.298 ----- 2.361 -0.561 -0.062 RESID 82 (L): -2.836 -0.206 ----- -0.321 0.777 1.366 RESID 83 (G): 3.082 ----- ----- 1.033 ----- -0.185 RESID 84 (D): 0.950 -0.360 ----- 0.393 -0.890 -0.224 RESID 85 (L): -0.862 0.251 ----- -0.406 -0.237 -0.337 RESID 86 (F): 0.974 0.342 ----- -3.391 -1.555 1.115 RESID 87 (G): 0.700 ----- ----- 1.384 ----- 0.484 RESID 88 (V): -5.507 0.308 ----- -2.318 2.494 -0.517 RESID 89 (P): ----- -0.279 ----- 0.378 0.550 ----- RESID 90 (S): 0.234 -0.150 ----- 0.280 -1.380 -0.299 RESID 91 (F): -2.485 0.867 ----- 0.123 -1.445 -0.447 RESID 92 (S): -5.129 0.946 ----- -2.792 -0.995 0.859 RESID 93 (V): 7.259 0.059 ----- -1.175 1.029 2.277 RESID 94 (K): -2.999 0.027 ----- 1.210 0.632 -0.220 RESID 95 (E): 0.517 0.022 ----- -0.307 -0.157 -0.078 RESID 96 (H): -0.817 ----- ----- 0.186 1.257 -0.006 RESID 97 (R): ----- 0.232 ----- -0.168 -0.732 ----- RESID 98 (K): -1.761 -0.139 ----- 1.441 0.672 0.374 RESID 99 (I): -0.818 -0.631 ----- 2.115 0.833 -0.364 RESID 100 (Y): -0.193 -0.446 ----- 3.298 -0.154 -0.207 RESID 101 (T): 0.969 -0.263 ----- 1.355 0.483 -0.111 RESID 102 (M): -0.446 -0.411 ----- 0.269 -1.939 -0.473 RESID 103 (I): 0.357 -0.311 ----- 1.998 -0.349 0.257 RESID 104 (Y): -0.783 -0.007 ----- 0.303 -1.039 0.290 RESID 105 (R): -2.218 0.647 ----- -0.362 -0.199 -0.757 RESID 106 (N): 1.437 0.077 ----- 0.812 2.456 1.015 RESID 107 (L): 1.321 -0.669 ----- 0.711 -0.688 0.033 RESID 108 (V): 4.854 -0.439 ----- 2.322 -1.034 1.042 DATA CS_STAT_INFO N RMS: 2.669 ppm Count: 92 Average Difference: 0.306 +/- 2.666 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 100 Average Difference: 0.009 +/- 0.358 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: 1.207 ppm Count: 102 Average Difference: -0.248 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.217 ppm Count: 97 Average Difference: -0.205 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 92 Average Difference: -0.076 +/- 0.537 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.195 0.105 RESID 4 (T): CA 61.960 61.960 63.118 -1.158 RESID 4 (T): CB 69.667 69.667 68.640 1.027 RESID 5 (N): N 120.955 120.955 125.472 -4.517 RESID 5 (N): HA 4.703 4.703 4.938 -0.235 RESID 5 (N): CA 53.451 53.451 52.252 1.199 RESID 5 (N): CB 38.633 38.633 41.572 -2.939 RESID 5 (N): H 8.547 8.547 8.403 0.144 RESID 6 (M): N 120.865 120.865 118.607 2.258 RESID 6 (M): HA 4.508 4.508 4.570 -0.062 RESID 6 (M): CA 55.464 55.464 55.218 0.246 RESID 6 (M): CB 32.690 32.690 33.489 -0.799 RESID 6 (M): H 8.376 8.376 8.976 -0.600 RESID 7 (S): N 117.571 117.571 119.500 -1.929 RESID 7 (S): HA 4.447 4.447 4.569 -0.122 RESID 7 (S): CA 58.409 58.409 57.858 0.551 RESID 7 (S): CB 63.762 63.762 62.377 1.385 RESID 7 (S): H 8.383 8.383 8.549 -0.166 RESID 8 (V): N 123.292 123.292 121.612 1.680 RESID 8 (V): HA 4.445 4.445 4.446 -0.001 RESID 8 (V): CA 59.848 59.848 59.722 0.126 RESID 8 (V): CB 32.663 32.663 31.680 0.983 RESID 8 (V): H 8.230 8.230 7.588 0.642 RESID 9 (P): HA 4.479 4.479 4.589 -0.110 RESID 9 (P): CA 63.289 63.289 62.774 0.515 RESID 9 (P): CB 32.259 32.259 30.816 1.443 RESID 10 (T): N 114.464 114.464 115.804 -1.340 RESID 10 (T): HA 4.308 4.308 4.096 0.212 RESID 10 (T): CA 61.922 61.922 63.792 -1.870 RESID 10 (T): CB 69.803 69.803 69.145 0.658 RESID 10 (T): H 8.366 8.366 8.053 0.313 RESID 11 (D): N 122.670 122.670 121.991 0.679 RESID 11 (D): HA 4.596 4.596 4.750 -0.154 RESID 11 (D): CA 54.476 54.476 53.335 1.141 RESID 11 (D): CB 41.106 41.106 42.078 -0.972 RESID 11 (D): H 8.405 8.405 7.987 0.418 RESID 12 (G): N 109.721 109.721 109.773 -0.052 RESID 12 (G): CA 45.317 45.317 43.866 1.451 RESID 12 (G): H 8.417 8.417 8.188 0.229 RESID 13 (A): N 123.725 123.725 123.437 0.288 RESID 13 (A): HA 4.321 4.321 4.383 -0.062 RESID 13 (A): CA 52.513 52.513 51.790 0.723 RESID 13 (A): CB 19.270 19.270 17.723 1.547 RESID 13 (A): H 8.171 8.171 8.443 -0.272 RESID 14 (V): N 119.783 119.783 120.744 -0.961 RESID 14 (V): HA 4.180 4.180 3.883 0.297 RESID 14 (V): CA 62.268 62.268 64.726 -2.458 RESID 14 (V): CB 32.799 32.799 31.961 0.838 RESID 14 (V): H 8.253 8.253 8.181 0.072 RESID 15 (T): N 118.563 118.563 110.852 7.711 RESID 15 (T): HA 4.442 4.442 4.355 0.087 RESID 15 (T): CA 61.689 61.689 62.904 -1.215 RESID 15 (T): CB 69.813 69.813 69.819 -0.006 RESID 15 (T): H 8.399 8.399 8.452 -0.053 RESID 16 (T): N 116.582 116.582 113.883 2.699 RESID 16 (T): CA 61.762 61.762 61.061 0.701 RESID 16 (T): CB 69.914 69.914 71.420 -1.506 RESID 16 (T): H 8.265 8.265 7.540 0.725 RESID 18 (Q): HA 4.330 4.330 4.433 -0.103 RESID 18 (Q): CA 55.618 55.618 55.833 -0.215 RESID 18 (Q): CB 29.551 29.551 29.673 -0.122 RESID 19 (I): N 124.521 124.521 124.822 -0.301 RESID 19 (I): HA 4.391 4.391 4.470 -0.079 RESID 19 (I): CA 58.717 58.717 58.371 0.346 RESID 19 (I): CB 38.465 38.465 40.006 -1.541 RESID 19 (I): H 8.311 8.311 8.274 0.037 RESID 20 (P): HA 4.383 4.383 4.321 0.062 RESID 20 (P): CA 63.079 63.079 63.833 -0.754 RESID 20 (P): CB 32.211 32.211 32.003 0.208 RESID 21 (A): N 125.242 125.242 122.299 2.943 RESID 21 (A): HA 4.251 4.251 4.485 -0.234 RESID 21 (A): CA 52.951 52.951 51.388 1.563 RESID 21 (A): CB 19.009 19.009 20.180 -1.171 RESID 21 (A): H 8.583 8.583 7.341 1.242 RESID 22 (S): N 114.635 114.635 116.276 -1.641 RESID 22 (S): HA 3.851 3.851 4.131 -0.280 RESID 22 (S): CA 58.460 58.460 60.291 -1.831 RESID 22 (S): CB 63.744 63.744 63.342 0.402 RESID 22 (S): H 8.399 8.399 8.570 -0.171 RESID 23 (E): N 122.663 122.663 121.577 1.086 RESID 23 (E): HA 4.313 4.313 4.311 0.002 RESID 23 (E): CA 56.549 56.549 55.826 0.723 RESID 23 (E): CB 29.947 29.947 28.271 1.676 RESID 23 (E): H 8.488 8.488 8.475 0.013 RESID 24 (Q): N 120.746 120.746 120.366 0.380 RESID 24 (Q): CA 56.388 56.388 57.193 -0.805 RESID 24 (Q): CB 29.579 29.579 29.396 0.183 RESID 24 (Q): H 8.327 8.327 7.977 0.350 RESID 25 (E): CA 56.318 56.318 55.404 0.914 RESID 25 (E): CB 30.668 30.668 28.461 2.207 RESID 26 (T): N 118.733 118.733 120.186 -1.453 RESID 26 (T): HA 4.118 4.118 4.323 -0.205 RESID 26 (T): CA 63.422 63.422 62.295 1.127 RESID 26 (T): CB 69.839 69.839 69.350 0.489 RESID 26 (T): H 8.368 8.368 7.962 0.406 RESID 27 (L): N 126.160 126.160 129.769 -3.609 RESID 27 (L): HA 4.759 4.759 4.655 0.104 RESID 27 (L): CA 53.926 53.926 54.508 -0.582 RESID 27 (L): CB 43.175 43.175 42.365 0.810 RESID 27 (L): H 8.467 8.467 8.631 -0.164 RESID 28 (V): N 117.252 117.252 118.848 -1.596 RESID 28 (V): HA 4.722 4.722 4.463 0.259 RESID 28 (V): CA 59.080 59.080 59.450 -0.370 RESID 28 (V): CB 34.392 34.392 34.594 -0.202 RESID 28 (V): H 9.896 9.896 9.091 0.805 RESID 29 (R): N 122.567 122.567 122.090 0.477 RESID 29 (R): HA 5.218 5.218 4.817 0.401 RESID 29 (R): CA 52.544 52.544 52.428 0.116 RESID 29 (R): CB 32.751 32.751 29.041 3.710 RESID 29 (R): H 9.111 9.111 8.645 0.466 RESID 32 (P): HA 4.094 4.094 4.150 -0.056 RESID 32 (P): CA 67.170 67.170 66.031 1.139 RESID 32 (P): CB 32.741 32.741 31.597 1.144 RESID 33 (L): N 118.835 118.835 116.952 1.883 RESID 33 (L): HA 4.208 4.208 4.217 -0.009 RESID 33 (L): CA 58.299 58.299 56.997 1.302 RESID 33 (L): CB 41.232 41.232 41.571 -0.339 RESID 33 (L): H 8.806 8.806 7.814 0.992 RESID 34 (L): N 119.527 119.527 120.229 -0.702 RESID 34 (L): HA 4.055 4.055 4.009 0.046 RESID 34 (L): CA 57.006 57.006 58.055 -1.049 RESID 34 (L): CB 40.439 40.439 41.519 -1.080 RESID 34 (L): H 7.749 7.749 7.586 0.163 RESID 35 (L): N 119.928 119.928 120.114 -0.186 RESID 35 (L): HA 3.830 3.830 3.760 0.070 RESID 35 (L): CA 58.219 58.219 58.323 -0.104 RESID 35 (L): CB 41.507 41.507 41.069 0.438 RESID 35 (L): H 8.667 8.667 8.642 0.025 RESID 36 (K): N 118.343 118.343 120.142 -1.799 RESID 36 (K): HA 3.848 3.848 3.921 -0.073 RESID 36 (K): CA 59.677 59.677 60.087 -0.410 RESID 36 (K): CB 32.300 32.300 32.317 -0.017 RESID 36 (K): H 7.953 7.953 8.275 -0.322 RESID 37 (L): N 121.579 121.579 117.089 4.490 RESID 37 (L): HA 3.706 3.706 4.064 -0.358 RESID 37 (L): CA 59.875 59.875 56.984 2.891 RESID 37 (L): CB 41.170 41.170 40.783 0.387 RESID 37 (L): H 7.523 7.523 7.158 0.365 RESID 38 (L): N 120.817 120.817 120.607 0.210 RESID 38 (L): HA 3.591 3.591 3.820 -0.229 RESID 38 (L): CA 58.117 58.117 58.172 -0.055 RESID 38 (L): CB 39.584 39.584 41.465 -1.881 RESID 38 (L): H 8.376 8.376 8.459 -0.083 RESID 39 (K): N 117.615 117.615 116.167 1.448 RESID 39 (K): HA 4.305 4.305 4.320 -0.015 RESID 39 (K): CA 59.290 59.290 58.146 1.144 RESID 39 (K): CB 32.095 32.095 32.551 -0.456 RESID 39 (K): H 8.825 8.825 8.273 0.552 RESID 40 (S): N 117.257 117.257 114.170 3.087 RESID 40 (S): HA 4.417 4.417 4.388 0.029 RESID 40 (S): CA 61.764 61.764 60.857 0.907 RESID 40 (S): CB 62.840 62.840 63.736 -0.896 RESID 40 (S): H 7.968 7.968 7.791 0.177 RESID 41 (V): N 112.959 112.959 116.426 -3.467 RESID 41 (V): HA 4.797 4.797 4.502 0.295 RESID 41 (V): CA 60.545 60.545 61.761 -1.216 RESID 41 (V): CB 30.873 30.873 32.153 -1.280 RESID 41 (V): H 7.257 7.257 7.538 -0.281 RESID 42 (G): N 106.007 106.007 107.564 -1.557 RESID 42 (G): CA 45.513 45.513 44.779 0.735 RESID 42 (G): H 7.489 7.489 7.524 -0.035 RESID 43 (A): N 125.114 125.114 121.441 3.673 RESID 43 (A): HA 4.005 4.005 3.730 0.275 RESID 43 (A): CA 53.438 53.438 51.342 2.096 RESID 43 (A): CB 18.598 18.598 19.665 -1.067 RESID 43 (A): H 7.285 7.285 7.503 -0.218 RESID 44 (Q): N 117.389 117.389 122.571 -5.182 RESID 44 (Q): HA 4.596 4.596 4.457 0.139 RESID 44 (Q): CA 55.699 55.699 56.672 -0.973 RESID 44 (Q): CB 31.343 31.343 30.427 0.916 RESID 44 (Q): H 8.881 8.881 9.067 -0.186 RESID 45 (K): N 117.973 117.973 119.990 -2.017 RESID 45 (K): HA 4.712 4.712 4.270 0.442 RESID 45 (K): CA 55.501 55.501 55.879 -0.378 RESID 45 (K): CB 35.143 35.143 32.882 2.261 RESID 45 (K): H 7.383 7.383 7.889 -0.506 RESID 46 (D): HA 4.980 4.980 4.688 0.292 RESID 46 (D): CA 55.167 55.167 54.958 0.209 RESID 46 (D): CB 42.182 42.182 41.465 0.717 RESID 47 (T): N 109.235 109.235 111.218 -1.983 RESID 47 (T): HA 5.025 5.025 4.477 0.548 RESID 47 (T): CA 59.584 59.584 60.673 -1.089 RESID 47 (T): CB 71.849 71.849 71.013 0.836 RESID 47 (T): H 6.966 6.966 7.177 -0.211 RESID 48 (Y): N 117.638 117.638 120.354 -2.716 RESID 48 (Y): HA 4.924 4.924 4.889 0.035 RESID 48 (Y): CA 57.810 57.810 57.395 0.415 RESID 48 (Y): CB 46.248 46.248 43.159 3.089 RESID 48 (Y): H 8.635 8.635 8.226 0.409 RESID 49 (T): N 111.656 111.656 111.977 -0.321 RESID 49 (T): HA 5.112 5.112 5.243 -0.131 RESID 49 (T): CA 60.730 60.730 59.907 0.823 RESID 49 (T): CB 70.803 70.803 70.942 -0.139 RESID 49 (T): H 9.277 9.277 8.549 0.728 RESID 50 (M): N 121.950 121.950 120.259 1.691 RESID 50 (M): HA 4.481 4.481 4.046 0.435 RESID 50 (M): CA 57.190 57.190 58.640 -1.450 RESID 50 (M): CB 29.949 29.949 31.368 -1.419 RESID 50 (M): H 9.554 9.554 8.592 0.962 RESID 51 (K): N 118.032 118.032 119.054 -1.022 RESID 51 (K): HA 3.965 3.965 3.753 0.212 RESID 51 (K): CA 60.249 60.249 59.565 0.684 RESID 51 (K): CB 32.595 32.595 31.924 0.671 RESID 51 (K): H 8.478 8.478 8.339 0.139 RESID 52 (E): N 120.286 120.286 117.789 2.497 RESID 52 (E): CA 59.621 59.621 58.618 1.003 RESID 52 (E): CB 31.733 31.733 29.378 2.355 RESID 52 (E): H 8.047 8.047 7.634 0.413 RESID 53 (V): N 119.733 119.733 120.616 -0.883 RESID 53 (V): HA 3.388 3.388 3.763 -0.375 RESID 53 (V): CA 68.130 68.130 65.751 2.379 RESID 53 (V): CB 31.205 31.205 30.998 0.207 RESID 53 (V): H 8.383 8.383 7.599 0.784 RESID 54 (L): N 117.367 117.367 120.614 -3.247 RESID 54 (L): CA 58.490 58.490 58.452 0.038 RESID 54 (L): CB 41.216 41.216 40.834 0.382 RESID 54 (L): H 8.612 8.612 7.718 0.894 RESID 55 (F): N 122.765 122.765 117.505 5.260 RESID 55 (F): HA 4.433 4.433 4.052 0.381 RESID 55 (F): CA 61.653 61.653 61.191 0.462 RESID 55 (F): CB 38.700 38.700 37.627 1.073 RESID 55 (F): H 8.427 8.427 7.068 1.359 RESID 56 (Y): N 119.383 119.383 117.077 2.306 RESID 56 (Y): HA 3.942 3.942 4.318 -0.376 RESID 56 (Y): CA 62.948 62.948 61.346 1.602 RESID 56 (Y): CB 38.727 38.727 38.094 0.633 RESID 56 (Y): H 8.628 8.628 8.112 0.516 RESID 57 (L): N 120.850 120.850 121.125 -0.275 RESID 57 (L): HA 3.944 3.944 4.091 -0.147 RESID 57 (L): CA 58.326 58.326 57.709 0.617 RESID 57 (L): CB 42.771 42.771 41.897 0.874 RESID 57 (L): H 8.866 8.866 8.965 -0.099 RESID 58 (G): N 106.768 106.768 106.040 0.728 RESID 58 (G): CA 46.351 46.351 47.149 -0.798 RESID 58 (G): H 8.354 8.354 8.126 0.228 RESID 59 (Q): N 119.028 119.028 121.612 -2.584 RESID 59 (Q): HA 3.854 3.854 4.113 -0.259 RESID 59 (Q): CA 58.288 58.288 58.647 -0.359 RESID 59 (Q): CB 28.461 28.461 28.084 0.378 RESID 59 (Q): H 7.668 7.668 7.749 -0.081 RESID 60 (Y): N 123.972 123.972 121.799 2.173 RESID 60 (Y): CA 62.800 62.800 62.063 0.737 RESID 60 (Y): CB 38.530 38.530 38.458 0.072 RESID 60 (Y): H 8.652 8.652 7.952 0.700 RESID 61 (I): N 118.923 118.923 119.045 -0.122 RESID 61 (I): HA 3.070 3.070 3.599 -0.529 RESID 61 (I): CA 65.899 65.899 65.303 0.596 RESID 61 (I): CB 37.826 37.826 38.169 -0.343 RESID 61 (I): H 8.033 8.033 7.814 0.219 RESID 62 (M): N 116.136 116.136 119.575 -3.439 RESID 62 (M): HA 3.961 3.961 4.393 -0.432 RESID 62 (M): CA 59.671 59.671 59.264 0.408 RESID 62 (M): CB 33.546 33.546 33.173 0.373 RESID 62 (M): H 8.188 8.188 8.367 -0.179 RESID 63 (T): N 115.445 115.445 112.330 3.115 RESID 63 (T): HA 3.947 3.947 4.025 -0.078 RESID 63 (T): CA 66.131 66.131 64.992 1.139 RESID 63 (T): CB 69.288 69.288 68.969 0.319 RESID 63 (T): H 8.561 8.561 8.463 0.098 RESID 64 (K): N 118.359 118.359 117.810 0.549 RESID 64 (K): HA 3.995 3.995 4.266 -0.271 RESID 64 (K): CA 56.222 56.222 55.499 0.723 RESID 64 (K): CB 31.144 31.144 32.637 -1.493 RESID 64 (K): H 7.566 7.566 7.456 0.110 RESID 65 (R): N 117.228 117.228 116.963 0.265 RESID 65 (R): HA 3.272 3.272 3.908 -0.636 RESID 65 (R): CA 56.344 56.344 56.233 0.111 RESID 65 (R): CB 26.420 26.420 26.850 -0.430 RESID 65 (R): H 7.495 7.495 7.764 -0.269 RESID 66 (L): N 113.387 113.387 118.001 -4.614 RESID 66 (L): HA 4.225 4.225 4.441 -0.216 RESID 66 (L): CA 55.221 55.221 54.085 1.136 RESID 66 (L): CB 41.930 41.930 42.048 -0.118 RESID 66 (L): H 7.446 7.446 7.987 -0.541 RESID 67 (Y): N 112.524 112.524 115.322 -2.798 RESID 67 (Y): HA 5.199 5.199 4.514 0.685 RESID 67 (Y): CA 53.662 53.662 54.897 -1.235 RESID 67 (Y): CB 39.181 39.181 39.747 -0.566 RESID 67 (Y): H 6.193 6.193 7.070 -0.877 RESID 68 (D): N 123.815 123.815 120.536 3.279 RESID 68 (D): HA 4.418 4.418 4.891 -0.473 RESID 68 (D): CA 54.174 54.174 53.697 0.477 RESID 68 (D): CB 42.901 42.901 43.447 -0.545 RESID 68 (D): H 8.656 8.656 8.489 0.167 RESID 69 (E): N 124.512 124.512 123.930 0.582 RESID 69 (E): HA 4.014 4.014 4.151 -0.137 RESID 69 (E): CA 59.606 59.606 58.772 0.834 RESID 69 (E): CB 30.122 30.122 29.593 0.529 RESID 69 (E): H 8.695 8.695 8.737 -0.042 RESID 70 (K): N 115.928 115.928 116.656 -0.728 RESID 70 (K): HA 4.471 4.471 4.451 0.020 RESID 70 (K): CA 57.113 57.113 56.242 0.871 RESID 70 (K): CB 33.430 33.430 33.784 -0.354 RESID 70 (K): H 8.233 8.233 8.546 -0.313 RESID 71 (Q): N 122.137 122.137 119.994 2.143 RESID 71 (Q): HA 4.709 4.709 4.616 0.093 RESID 71 (Q): CA 53.981 53.981 54.373 -0.392 RESID 71 (Q): CB 29.264 29.264 28.522 0.742 RESID 71 (Q): H 8.479 8.479 8.785 -0.306 RESID 72 (Q): N 118.771 118.771 122.836 -4.065 RESID 72 (Q): HA 4.712 4.712 4.265 0.447 RESID 72 (Q): CA 59.553 59.553 57.958 1.595 RESID 72 (Q): CB 26.431 26.431 28.830 -2.399 RESID 72 (Q): H 8.470 8.470 8.791 -0.321 RESID 73 (H): N 107.762 107.762 113.129 -5.367 RESID 73 (H): HA 4.591 4.591 4.494 0.097 RESID 73 (H): CA 55.568 55.568 55.372 0.196 RESID 73 (H): CB 31.140 31.140 29.941 1.199 RESID 73 (H): H 7.580 7.580 8.237 -0.657 RESID 74 (I): N 123.627 123.627 121.385 2.242 RESID 74 (I): HA 4.065 4.065 4.160 -0.095 RESID 74 (I): CA 60.355 60.355 58.811 1.544 RESID 74 (I): CB 36.969 36.969 38.160 -1.191 RESID 74 (I): H 7.997 7.997 7.324 0.673 RESID 75 (V): N 125.536 125.536 126.853 -1.317 RESID 75 (V): HA 3.677 3.677 4.156 -0.479 RESID 75 (V): CA 60.825 60.825 60.623 0.202 RESID 75 (V): CB 32.335 32.335 32.786 -0.451 RESID 75 (V): H 8.317 8.317 8.498 -0.181 RESID 76 (Y): N 125.565 125.565 126.453 -0.888 RESID 76 (Y): HA 4.651 4.651 4.616 0.035 RESID 76 (Y): CA 61.439 61.439 60.784 0.655 RESID 76 (Y): CB 38.643 38.643 39.523 -0.880 RESID 76 (Y): H 8.286 8.286 8.481 -0.195 RESID 77 (C): N 116.918 116.918 115.649 1.269 RESID 77 (C): HA 4.792 4.792 4.076 0.716 RESID 77 (C): CA 56.171 56.171 60.033 -3.862 RESID 77 (C): CB 29.070 29.070 26.674 2.396 RESID 77 (C): H 8.469 8.469 8.335 0.134 RESID 78 (S): N 116.190 116.190 114.639 1.551 RESID 78 (S): HA 4.350 4.350 4.381 -0.031 RESID 78 (S): CA 59.984 59.984 60.939 -0.955 RESID 78 (S): CB 63.259 63.259 63.245 0.014 RESID 78 (S): H 7.806 7.806 8.713 -0.907 RESID 79 (N): HA 4.633 4.633 4.769 -0.136 RESID 79 (N): CA 53.536 53.536 53.602 -0.066 RESID 79 (N): CB 37.889 37.889 39.349 -1.460 RESID 80 (D): N 118.119 118.119 118.203 -0.084 RESID 80 (D): HA 4.865 4.865 4.787 0.078 RESID 80 (D): CA 53.262 53.262 52.759 0.503 RESID 80 (D): CB 47.111 47.111 43.143 3.968 RESID 80 (D): H 7.695 7.695 7.627 0.068 RESID 81 (L): N 129.630 129.630 121.619 8.011 RESID 81 (L): HA 4.229 4.229 4.523 -0.294 RESID 81 (L): CA 58.210 58.210 55.529 2.682 RESID 81 (L): CB 42.285 42.285 42.595 -0.310 RESID 81 (L): H 8.583 8.583 8.715 -0.132 RESID 82 (L): N 118.377 118.377 119.946 -1.569 RESID 82 (L): HA 3.678 3.678 3.688 -0.010 RESID 82 (L): CA 58.055 58.055 58.325 -0.270 RESID 82 (L): CB 42.490 42.490 40.409 2.081 RESID 82 (L): H 9.935 9.935 8.823 1.112 RESID 83 (G): N 106.970 106.970 105.587 1.383 RESID 83 (G): CA 47.928 47.928 46.953 0.975 RESID 83 (G): H 7.852 7.852 8.198 -0.346 RESID 84 (D): N 123.256 123.256 123.852 -0.596 RESID 84 (D): HA 4.425 4.425 4.614 -0.189 RESID 84 (D): CA 56.925 56.925 57.064 -0.139 RESID 84 (D): CB 40.098 40.098 40.801 -0.703 RESID 84 (D): H 7.606 7.606 7.971 -0.365 RESID 85 (L): N 118.775 118.775 121.032 -2.257 RESID 85 (L): HA 4.147 4.147 4.019 0.128 RESID 85 (L): CA 57.252 57.252 57.379 -0.127 RESID 85 (L): CB 41.605 41.605 41.725 -0.120 RESID 85 (L): H 8.039 8.039 7.993 0.046 RESID 86 (F): N 117.692 117.692 113.230 4.462 RESID 86 (F): HA 4.533 4.533 4.426 0.107 RESID 86 (F): CA 56.831 56.831 57.236 -0.405 RESID 86 (F): CB 38.187 38.187 38.905 -0.718 RESID 86 (F): H 8.685 8.685 7.133 1.552 RESID 87 (G): N 108.119 108.119 106.650 1.469 RESID 87 (G): CA 46.403 46.403 45.011 1.392 RESID 87 (G): H 8.341 8.341 8.216 0.125 RESID 88 (V): N 108.539 108.539 115.546 -7.007 RESID 88 (V): HA 5.014 5.014 4.799 0.215 RESID 88 (V): CA 57.074 57.074 58.549 -1.475 RESID 88 (V): CB 34.907 34.907 32.730 2.177 RESID 88 (V): H 7.151 7.151 7.908 -0.757 RESID 89 (P): HA 4.490 4.490 4.620 -0.130 RESID 89 (P): CA 63.290 63.290 64.530 -1.240 RESID 89 (P): CB 32.126 32.126 32.256 -0.130 RESID 90 (S): N 111.503 111.503 111.749 -0.246 RESID 90 (S): HA 5.449 5.449 5.755 -0.306 RESID 90 (S): CA 56.830 56.830 57.778 -0.948 RESID 90 (S): CB 65.061 65.061 66.728 -1.667 RESID 90 (S): H 7.340 7.340 7.678 -0.338 RESID 91 (F): N 114.715 114.715 118.192 -3.477 RESID 91 (F): HA 4.903 4.903 4.998 -0.095 RESID 91 (F): CA 56.704 56.704 56.696 0.008 RESID 91 (F): CB 40.454 40.454 42.381 -1.927 RESID 91 (F): H 8.490 8.490 9.154 -0.664 RESID 92 (S): N 112.135 112.135 117.704 -5.569 RESID 92 (S): HA 5.815 5.815 5.092 0.723 RESID 92 (S): CA 53.850 53.850 54.755 -0.906 RESID 92 (S): CB 64.337 64.337 64.584 -0.247 RESID 92 (S): H 8.746 8.746 8.636 0.110 RESID 93 (V): N 128.542 128.542 125.873 2.669 RESID 93 (V): HA 4.069 4.069 4.162 -0.093 RESID 93 (V): CA 64.409 64.409 64.136 0.273 RESID 93 (V): CB 32.670 32.670 31.591 1.079 RESID 93 (V): H 10.537 10.537 8.648 1.889 RESID 94 (K): N 113.211 113.211 118.305 -5.094 RESID 94 (K): HA 4.156 4.156 4.166 -0.010 RESID 94 (K): CA 57.434 57.434 57.609 -0.175 RESID 94 (K): CB 32.351 32.351 32.103 0.248 RESID 94 (K): H 8.006 8.006 7.482 0.524 RESID 95 (E): N 120.897 120.897 121.077 -0.180 RESID 95 (E): HA 4.541 4.541 4.391 0.150 RESID 95 (E): CA 54.536 54.536 55.005 -0.469 RESID 95 (E): CB 27.570 27.570 27.850 -0.280 RESID 95 (E): H 7.610 7.610 7.661 -0.051 RESID 96 (H): N 120.577 120.577 120.625 -0.048 RESID 96 (H): CA 59.300 59.300 59.627 -0.327 RESID 96 (H): CB 31.294 31.294 29.777 1.517 RESID 96 (H): H 7.573 7.573 7.874 -0.301 RESID 97 (R): HA 4.041 4.041 3.821 0.220 RESID 97 (R): CA 59.364 59.364 58.864 0.500 RESID 97 (R): CB 28.976 28.976 29.700 -0.724 RESID 98 (K): N 119.203 119.203 120.578 -1.375 RESID 98 (K): HA 4.024 4.024 4.226 -0.202 RESID 98 (K): CA 59.445 59.445 58.443 1.002 RESID 98 (K): CB 32.440 32.440 31.716 0.724 RESID 98 (K): H 7.564 7.564 7.190 0.374 RESID 99 (I): N 119.815 119.815 121.092 -1.277 RESID 99 (I): HA 3.158 3.158 3.603 -0.445 RESID 99 (I): CA 65.558 65.558 63.031 2.527 RESID 99 (I): CB 37.203 37.203 36.526 0.677 RESID 99 (I): H 7.534 7.534 7.644 -0.110 RESID 100 (Y): N 117.378 117.378 117.993 -0.615 RESID 100 (Y): HA 3.844 3.844 4.257 -0.413 RESID 100 (Y): CA 62.399 62.399 59.061 3.338 RESID 100 (Y): CB 36.968 36.968 36.974 -0.006 RESID 100 (Y): H 7.822 7.822 7.484 0.338 RESID 101 (T): N 114.634 114.634 113.225 1.409 RESID 101 (T): HA 3.897 3.897 4.176 -0.279 RESID 101 (T): CA 67.236 67.236 65.794 1.442 RESID 101 (T): CB 68.781 68.781 68.473 0.308 RESID 101 (T): H 8.150 8.150 8.293 -0.143 RESID 102 (M): N 120.935 120.935 119.099 1.836 RESID 102 (M): HA 3.692 3.692 4.285 -0.593 RESID 102 (M): CA 59.971 59.971 58.385 1.586 RESID 102 (M): CB 30.449 30.449 31.907 -1.458 RESID 102 (M): H 7.741 7.741 7.841 -0.100 RESID 103 (I): N 119.603 119.603 118.665 0.938 RESID 103 (I): HA 3.405 3.405 3.715 -0.310 RESID 103 (I): CA 66.696 66.696 64.123 2.573 RESID 103 (I): CB 37.731 37.731 38.187 -0.456 RESID 103 (I): H 7.924 7.924 7.366 0.558 RESID 104 (Y): N 119.183 119.183 121.470 -2.287 RESID 104 (Y): HA 4.143 4.143 4.124 0.019 RESID 104 (Y): CA 61.474 61.474 61.278 0.196 RESID 104 (Y): CB 37.360 37.360 38.172 -0.812 RESID 104 (Y): H 8.863 8.863 8.803 0.060 RESID 105 (R): N 116.526 116.526 118.353 -1.827 RESID 105 (R): HA 4.347 4.347 3.585 0.762 RESID 105 (R): CA 58.366 58.366 58.665 -0.299 RESID 105 (R): CB 30.345 30.345 30.153 0.192 RESID 105 (R): H 7.540 7.540 8.151 -0.611 RESID 106 (N): N 117.310 117.310 115.332 1.978 RESID 106 (N): HA 4.828 4.828 4.754 0.074 RESID 106 (N): CA 54.375 54.375 53.381 0.994 RESID 106 (N): CB 41.987 41.987 40.752 1.235 RESID 106 (N): H 8.369 8.369 7.782 0.587 RESID 107 (L): N 118.221 118.221 116.402 1.819 RESID 107 (L): HA 4.998 4.998 5.173 -0.175 RESID 107 (L): CA 53.585 53.585 53.422 0.163 RESID 107 (L): CB 43.653 43.653 43.298 0.355 RESID 107 (L): H 7.295 7.295 7.243 0.052 RESID 108 (V): N 122.315 122.315 120.894 1.421 RESID 108 (V): HA 3.973 3.973 4.326 -0.353 RESID 108 (V): CA 63.403 63.403 61.339 2.064 RESID 108 (V): CB 32.361 32.361 32.438 -0.077 RESID 108 (V): H 9.067 9.067 8.170 0.897 N HA C CA CB H RESID 5 (N): -4.517 -0.235 ----- 1.199 -2.939 0.144 RESID 6 (M): 2.258 -0.062 ----- 0.246 -0.799 -0.600 RESID 7 (S): -1.929 -0.122 ----- 0.551 1.385 -0.166 RESID 8 (V): 1.680 -0.001 ----- 0.126 0.983 0.642 RESID 9 (P): ----- -0.110 ----- 0.515 1.443 ----- RESID 10 (T): -1.340 0.212 ----- -1.870 0.658 0.313 RESID 11 (D): 0.679 -0.154 ----- 1.141 -0.972 0.418 RESID 12 (G): -0.052 ----- ----- 1.451 ----- 0.229 RESID 13 (A): 0.288 -0.062 ----- 0.723 1.547 -0.272 RESID 14 (V): -0.961 0.297 ----- -2.458 0.838 0.072 RESID 15 (T): 7.711 0.087 ----- -1.215 -0.006 -0.053 RESID 16 (T): 2.699 ----- ----- 0.701 -1.506 0.725 RESID 18 (Q): ----- -0.103 ----- -0.215 -0.122 ----- RESID 19 (I): -0.301 -0.079 ----- 0.346 -1.541 0.037 RESID 20 (P): ----- 0.062 ----- -0.754 0.208 ----- RESID 21 (A): 2.943 -0.234 ----- 1.563 -1.171 1.242 RESID 22 (S): -1.641 -0.280 ----- -1.831 0.402 -0.171 RESID 23 (E): 1.086 0.002 ----- 0.723 1.676 0.013 RESID 24 (Q): 0.380 ----- ----- -0.805 0.183 0.350 RESID 25 (E): ----- ----- ----- 0.914 2.207 ----- RESID 26 (T): -1.453 -0.205 ----- 1.127 0.489 0.406 RESID 27 (L): -3.609 0.104 ----- -0.582 0.810 -0.164 RESID 28 (V): -1.596 0.259 ----- -0.370 -0.202 0.805 RESID 29 (R): 0.477 0.401 ----- 0.116 3.710 0.466 RESID 32 (P): ----- -0.056 ----- 1.139 1.144 ----- RESID 33 (L): 1.883 -0.009 ----- 1.302 -0.339 0.992 RESID 34 (L): -0.702 0.046 ----- -1.049 -1.080 0.163 RESID 35 (L): -0.186 0.070 ----- -0.104 0.438 0.025 RESID 36 (K): -1.799 -0.073 ----- -0.410 -0.017 -0.322 RESID 37 (L): 4.490 -0.358 ----- 2.891 0.387 0.365 RESID 38 (L): 0.210 -0.229 ----- -0.055 -1.881 -0.083 RESID 39 (K): 1.448 -0.015 ----- 1.144 -0.456 0.552 RESID 40 (S): 3.087 0.029 ----- 0.907 -0.896 0.177 RESID 41 (V): -3.467 0.295 ----- -1.216 -1.280 -0.281 RESID 42 (G): -1.557 ----- ----- 0.735 ----- -0.035 RESID 43 (A): 3.673 0.275 ----- 2.096 -1.067 -0.218 RESID 44 (Q): -5.182 0.139 ----- -0.973 0.916 -0.186 RESID 45 (K): -2.017 0.442 ----- -0.378 2.261 -0.506 RESID 46 (D): ----- 0.292 ----- 0.209 0.717 ----- RESID 47 (T): -1.983 0.548 ----- -1.089 0.836 -0.211 RESID 48 (Y): -2.716 0.035 ----- 0.415 3.089 0.409 RESID 49 (T): -0.321 -0.131 ----- 0.823 -0.139 0.728 RESID 50 (M): 1.691 0.435 ----- -1.450 -1.419 0.962 RESID 51 (K): -1.022 0.212 ----- 0.684 0.671 0.139 RESID 52 (E): 2.497 ----- ----- 1.003 2.355 0.413 RESID 53 (V): -0.883 -0.375 ----- 2.379 0.207 0.784 RESID 54 (L): -3.247 ----- ----- 0.038 0.382 0.894 RESID 55 (F): 5.260 0.381 ----- 0.462 1.073 1.359 RESID 56 (Y): 2.306 -0.376 ----- 1.602 0.633 0.516 RESID 57 (L): -0.275 -0.147 ----- 0.617 0.874 -0.099 RESID 58 (G): 0.728 ----- ----- -0.798 ----- 0.228 RESID 59 (Q): -2.584 -0.259 ----- -0.359 0.378 -0.081 RESID 60 (Y): 2.173 ----- ----- 0.737 0.072 0.700 RESID 61 (I): -0.122 -0.529 ----- 0.596 -0.343 0.219 RESID 62 (M): -3.439 -0.432 ----- 0.408 0.373 -0.179 RESID 63 (T): 3.115 -0.078 ----- 1.139 0.319 0.098 RESID 64 (K): 0.549 -0.271 ----- 0.723 -1.493 0.110 RESID 65 (R): 0.265 -0.636 ----- 0.111 -0.430 -0.269 RESID 66 (L): -4.614 -0.216 ----- 1.136 -0.118 -0.541 RESID 67 (Y): -2.798 0.685 ----- -1.235 -0.566 -0.877 RESID 68 (D): 3.279 -0.473 ----- 0.477 -0.545 0.167 RESID 69 (E): 0.582 -0.137 ----- 0.834 0.529 -0.042 RESID 70 (K): -0.728 0.020 ----- 0.871 -0.354 -0.313 RESID 71 (Q): 2.143 0.093 ----- -0.392 0.742 -0.306 RESID 72 (Q): -4.065 0.447 ----- 1.595 -2.399 -0.321 RESID 73 (H): -5.367 0.097 ----- 0.196 1.199 -0.657 RESID 74 (I): 2.242 -0.095 ----- 1.544 -1.191 0.673 RESID 75 (V): -1.317 -0.479 ----- 0.202 -0.451 -0.181 RESID 76 (Y): -0.888 0.035 ----- 0.655 -0.880 -0.195 RESID 77 (C): 1.269 0.716 ----- -3.862 2.396 0.134 RESID 78 (S): 1.551 -0.031 ----- -0.955 0.014 -0.907 RESID 79 (N): ----- -0.136 ----- -0.066 -1.460 ----- RESID 80 (D): -0.084 0.078 ----- 0.503 3.968 0.068 RESID 81 (L): 8.011 -0.294 ----- 2.682 -0.310 -0.132 RESID 82 (L): -1.569 -0.010 ----- -0.270 2.081 1.112 RESID 83 (G): 1.383 ----- ----- 0.975 ----- -0.346 RESID 84 (D): -0.596 -0.189 ----- -0.139 -0.703 -0.365 RESID 85 (L): -2.257 0.128 ----- -0.127 -0.120 0.046 RESID 86 (F): 4.462 0.107 ----- -0.405 -0.718 1.552 RESID 87 (G): 1.469 ----- ----- 1.392 ----- 0.125 RESID 88 (V): -7.007 0.215 ----- -1.475 2.177 -0.757 RESID 89 (P): ----- -0.130 ----- -1.240 -0.130 ----- RESID 90 (S): -0.246 -0.306 ----- -0.948 -1.667 -0.338 RESID 91 (F): -3.477 -0.095 ----- 0.008 -1.927 -0.664 RESID 92 (S): -5.569 0.723 ----- -0.906 -0.247 0.110 RESID 93 (V): 2.669 -0.093 ----- 0.273 1.079 1.889 RESID 94 (K): -5.094 -0.010 ----- -0.175 0.248 0.524 RESID 95 (E): -0.180 0.150 ----- -0.469 -0.280 -0.051 RESID 96 (H): -0.048 ----- ----- -0.327 1.517 -0.301 RESID 97 (R): ----- 0.220 ----- 0.500 -0.724 ----- RESID 98 (K): -1.375 -0.202 ----- 1.002 0.724 0.374 RESID 99 (I): -1.277 -0.445 ----- 2.527 0.677 -0.110 RESID 100 (Y): -0.615 -0.413 ----- 3.338 -0.006 0.338 RESID 101 (T): 1.409 -0.279 ----- 1.442 0.308 -0.143 RESID 102 (M): 1.836 -0.593 ----- 1.586 -1.458 -0.100 RESID 103 (I): 0.938 -0.310 ----- 2.573 -0.456 0.558 RESID 104 (Y): -2.287 0.019 ----- 0.196 -0.812 0.060 RESID 105 (R): -1.827 0.762 ----- -0.299 0.192 -0.611 RESID 106 (N): 1.978 0.074 ----- 0.994 1.235 0.587 RESID 107 (L): 1.819 -0.175 ----- 0.163 0.355 0.052 RESID 108 (V): 1.421 -0.353 ----- 2.064 -0.077 0.897 DATA CS_STAT_INFO N RMS: 2.723 ppm Count: 92 Average Difference: 0.110 +/- 2.736 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 100 Average Difference: 0.014 +/- 0.327 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: 1.202 ppm Count: 102 Average Difference: -0.303 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.245 ppm Count: 97 Average Difference: -0.169 +/- 1.240 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 92 Average Difference: -0.139 +/- 0.526 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.161 0.139 RESID 4 (T): CA 61.960 61.960 62.725 -0.765 RESID 4 (T): CB 69.667 69.667 68.596 1.071 RESID 5 (N): N 120.955 120.955 123.568 -2.613 RESID 5 (N): HA 4.703 4.703 4.636 0.067 RESID 5 (N): CA 53.451 53.451 53.401 0.050 RESID 5 (N): CB 38.633 38.633 39.245 -0.612 RESID 5 (N): H 8.547 8.547 8.491 0.056 RESID 6 (M): N 120.865 120.865 120.817 0.048 RESID 6 (M): HA 4.508 4.508 4.422 0.086 RESID 6 (M): CA 55.464 55.464 56.657 -1.193 RESID 6 (M): CB 32.690 32.690 32.792 -0.102 RESID 6 (M): H 8.376 8.376 8.438 -0.062 RESID 7 (S): N 117.571 117.571 116.082 1.489 RESID 7 (S): HA 4.447 4.447 4.572 -0.125 RESID 7 (S): CA 58.409 58.409 57.051 1.358 RESID 7 (S): CB 63.762 63.762 63.525 0.237 RESID 7 (S): H 8.383 8.383 8.123 0.260 RESID 8 (V): N 123.292 123.292 122.053 1.239 RESID 8 (V): HA 4.445 4.445 4.284 0.161 RESID 8 (V): CA 59.848 59.848 59.229 0.619 RESID 8 (V): CB 32.663 32.663 31.375 1.288 RESID 8 (V): H 8.230 8.230 8.101 0.129 RESID 9 (P): HA 4.479 4.479 4.496 -0.017 RESID 9 (P): CA 63.289 63.289 62.917 0.372 RESID 9 (P): CB 32.259 32.259 30.875 1.385 RESID 10 (T): N 114.464 114.464 117.918 -3.454 RESID 10 (T): HA 4.308 4.308 4.360 -0.052 RESID 10 (T): CA 61.922 61.922 61.651 0.271 RESID 10 (T): CB 69.803 69.803 68.944 0.859 RESID 10 (T): H 8.366 8.366 8.220 0.146 RESID 11 (D): N 122.670 122.670 124.935 -2.265 RESID 11 (D): HA 4.596 4.596 4.726 -0.130 RESID 11 (D): CA 54.476 54.476 53.912 0.564 RESID 11 (D): CB 41.106 41.106 42.906 -1.800 RESID 11 (D): H 8.405 8.405 8.100 0.305 RESID 12 (G): N 109.721 109.721 114.450 -4.729 RESID 12 (G): CA 45.317 45.317 45.639 -0.322 RESID 12 (G): H 8.417 8.417 8.863 -0.446 RESID 13 (A): N 123.725 123.725 126.756 -3.031 RESID 13 (A): HA 4.321 4.321 4.668 -0.346 RESID 13 (A): CA 52.513 52.513 51.488 1.025 RESID 13 (A): CB 19.270 19.270 18.815 0.455 RESID 13 (A): H 8.171 8.171 7.921 0.250 RESID 14 (V): N 119.783 119.783 122.169 -2.386 RESID 14 (V): HA 4.180 4.180 4.470 -0.290 RESID 14 (V): CA 62.268 62.268 60.702 1.566 RESID 14 (V): CB 32.799 32.799 31.743 1.056 RESID 14 (V): H 8.253 8.253 7.832 0.421 RESID 15 (T): N 118.563 118.563 118.712 -0.149 RESID 15 (T): HA 4.442 4.442 4.302 0.140 RESID 15 (T): CA 61.689 61.689 62.442 -0.753 RESID 15 (T): CB 69.813 69.813 68.284 1.529 RESID 15 (T): H 8.399 8.399 8.602 -0.203 RESID 16 (T): N 116.582 116.582 124.119 -7.537 RESID 16 (T): CA 61.762 61.762 62.612 -0.850 RESID 16 (T): CB 69.914 69.914 68.352 1.562 RESID 16 (T): H 8.265 8.265 8.453 -0.188 RESID 18 (Q): HA 4.330 4.330 4.487 -0.157 RESID 18 (Q): CA 55.618 55.618 54.761 0.857 RESID 18 (Q): CB 29.551 29.551 29.482 0.069 RESID 19 (I): N 124.521 124.521 124.876 -0.355 RESID 19 (I): HA 4.391 4.391 4.353 0.038 RESID 19 (I): CA 58.717 58.717 59.303 -0.586 RESID 19 (I): CB 38.465 38.465 37.900 0.565 RESID 19 (I): H 8.311 8.311 8.389 -0.078 RESID 20 (P): HA 4.383 4.383 4.471 -0.088 RESID 20 (P): CA 63.079 63.079 62.876 0.203 RESID 20 (P): CB 32.211 32.211 32.358 -0.147 RESID 21 (A): N 125.242 125.242 125.012 0.230 RESID 21 (A): HA 4.251 4.251 4.578 -0.327 RESID 21 (A): CA 52.951 52.951 51.734 1.217 RESID 21 (A): CB 19.009 19.009 19.971 -0.962 RESID 21 (A): H 8.583 8.583 8.269 0.314 RESID 22 (S): N 114.635 114.635 116.316 -1.681 RESID 22 (S): HA 3.851 3.851 4.621 -0.770 RESID 22 (S): CA 58.460 58.460 57.788 0.672 RESID 22 (S): CB 63.744 63.744 64.753 -1.009 RESID 22 (S): H 8.399 8.399 8.204 0.195 RESID 23 (E): N 122.663 122.663 125.021 -2.358 RESID 23 (E): HA 4.313 4.313 4.667 -0.354 RESID 23 (E): CA 56.549 56.549 55.402 1.147 RESID 23 (E): CB 29.947 29.947 31.273 -1.326 RESID 23 (E): H 8.488 8.488 8.715 -0.227 RESID 24 (Q): N 120.746 120.746 120.128 0.618 RESID 24 (Q): CA 56.388 56.388 57.972 -1.584 RESID 24 (Q): CB 29.579 29.579 29.130 0.449 RESID 24 (Q): H 8.327 8.327 8.753 -0.426 RESID 25 (E): CA 56.318 56.318 55.204 1.114 RESID 25 (E): CB 30.668 30.668 29.742 0.925 RESID 26 (T): N 118.733 118.733 119.341 -0.608 RESID 26 (T): HA 4.118 4.118 4.201 -0.083 RESID 26 (T): CA 63.422 63.422 63.335 0.087 RESID 26 (T): CB 69.839 69.839 69.353 0.486 RESID 26 (T): H 8.368 8.368 8.387 -0.019 RESID 27 (L): N 126.160 126.160 128.661 -2.501 RESID 27 (L): HA 4.759 4.759 4.579 0.180 RESID 27 (L): CA 53.926 53.926 54.610 -0.684 RESID 27 (L): CB 43.175 43.175 42.170 1.005 RESID 27 (L): H 8.467 8.467 8.667 -0.200 RESID 28 (V): N 117.252 117.252 117.123 0.129 RESID 28 (V): HA 4.722 4.722 4.465 0.257 RESID 28 (V): CA 59.080 59.080 59.650 -0.570 RESID 28 (V): CB 34.392 34.392 33.959 0.433 RESID 28 (V): H 9.896 9.896 9.087 0.809 RESID 29 (R): N 122.567 122.567 123.441 -0.874 RESID 29 (R): HA 5.218 5.218 4.889 0.329 RESID 29 (R): CA 52.544 52.544 52.015 0.529 RESID 29 (R): CB 32.751 32.751 28.973 3.778 RESID 29 (R): H 9.111 9.111 8.594 0.517 RESID 32 (P): HA 4.094 4.094 4.178 -0.084 RESID 32 (P): CA 67.170 67.170 65.762 1.408 RESID 32 (P): CB 32.741 32.741 31.580 1.161 RESID 33 (L): N 118.835 118.835 117.696 1.139 RESID 33 (L): HA 4.208 4.208 4.147 0.061 RESID 33 (L): CA 58.299 58.299 57.556 0.743 RESID 33 (L): CB 41.232 41.232 41.556 -0.324 RESID 33 (L): H 8.806 8.806 7.680 1.126 RESID 34 (L): N 119.527 119.527 119.403 0.124 RESID 34 (L): HA 4.055 4.055 4.051 0.004 RESID 34 (L): CA 57.006 57.006 57.618 -0.612 RESID 34 (L): CB 40.439 40.439 41.468 -1.029 RESID 34 (L): H 7.749 7.749 7.709 0.040 RESID 35 (L): N 119.928 119.928 119.397 0.531 RESID 35 (L): HA 3.830 3.830 3.816 0.014 RESID 35 (L): CA 58.219 58.219 58.216 0.003 RESID 35 (L): CB 41.507 41.507 40.961 0.547 RESID 35 (L): H 8.667 8.667 8.372 0.295 RESID 36 (K): N 118.343 118.343 120.310 -1.967 RESID 36 (K): HA 3.848 3.848 4.029 -0.181 RESID 36 (K): CA 59.677 59.677 59.609 0.068 RESID 36 (K): CB 32.300 32.300 32.178 0.122 RESID 36 (K): H 7.953 7.953 8.101 -0.148 RESID 37 (L): N 121.579 121.579 118.608 2.971 RESID 37 (L): HA 3.706 3.706 3.496 0.210 RESID 37 (L): CA 59.875 59.875 57.342 2.533 RESID 37 (L): CB 41.170 41.170 40.769 0.401 RESID 37 (L): H 7.523 7.523 7.146 0.377 RESID 38 (L): N 120.817 120.817 119.656 1.161 RESID 38 (L): HA 3.591 3.591 3.802 -0.211 RESID 38 (L): CA 58.117 58.117 58.074 0.043 RESID 38 (L): CB 39.584 39.584 41.520 -1.937 RESID 38 (L): H 8.376 8.376 8.437 -0.061 RESID 39 (K): N 117.615 117.615 116.692 0.923 RESID 39 (K): HA 4.305 4.305 4.126 0.179 RESID 39 (K): CA 59.290 59.290 58.387 0.903 RESID 39 (K): CB 32.095 32.095 32.398 -0.303 RESID 39 (K): H 8.825 8.825 8.028 0.797 RESID 40 (S): N 117.257 117.257 114.907 2.350 RESID 40 (S): HA 4.417 4.417 4.383 0.034 RESID 40 (S): CA 61.764 61.764 61.029 0.735 RESID 40 (S): CB 62.840 62.840 63.688 -0.848 RESID 40 (S): H 7.968 7.968 7.732 0.236 RESID 41 (V): N 112.959 112.959 114.211 -1.252 RESID 41 (V): HA 4.797 4.797 4.577 0.221 RESID 41 (V): CA 60.545 60.545 60.246 0.299 RESID 41 (V): CB 30.873 30.873 31.757 -0.884 RESID 41 (V): H 7.257 7.257 7.391 -0.134 RESID 42 (G): N 106.007 106.007 107.930 -1.923 RESID 42 (G): CA 45.513 45.513 44.936 0.577 RESID 42 (G): H 7.489 7.489 7.483 0.006 RESID 43 (A): N 125.114 125.114 121.828 3.286 RESID 43 (A): HA 4.005 4.005 3.620 0.385 RESID 43 (A): CA 53.438 53.438 52.446 0.992 RESID 43 (A): CB 18.598 18.598 19.498 -0.900 RESID 43 (A): H 7.285 7.285 7.659 -0.374 RESID 44 (Q): N 117.389 117.389 121.468 -4.079 RESID 44 (Q): HA 4.596 4.596 4.410 0.186 RESID 44 (Q): CA 55.699 55.699 56.243 -0.544 RESID 44 (Q): CB 31.343 31.343 29.950 1.393 RESID 44 (Q): H 8.881 8.881 8.632 0.249 RESID 45 (K): N 117.973 117.973 119.536 -1.563 RESID 45 (K): HA 4.712 4.712 4.455 0.257 RESID 45 (K): CA 55.501 55.501 54.837 0.664 RESID 45 (K): CB 35.143 35.143 34.352 0.791 RESID 45 (K): H 7.383 7.383 7.430 -0.047 RESID 46 (D): HA 4.980 4.980 4.676 0.304 RESID 46 (D): CA 55.167 55.167 54.792 0.375 RESID 46 (D): CB 42.182 42.182 41.795 0.387 RESID 47 (T): N 109.235 109.235 112.476 -3.241 RESID 47 (T): HA 5.025 5.025 4.740 0.285 RESID 47 (T): CA 59.584 59.584 60.873 -1.289 RESID 47 (T): CB 71.849 71.849 71.205 0.644 RESID 47 (T): H 6.966 6.966 7.193 -0.227 RESID 48 (Y): N 117.638 117.638 119.746 -2.108 RESID 48 (Y): HA 4.924 4.924 4.940 -0.016 RESID 48 (Y): CA 57.810 57.810 57.119 0.691 RESID 48 (Y): CB 46.248 46.248 43.369 2.879 RESID 48 (Y): H 8.635 8.635 8.034 0.601 RESID 49 (T): N 111.656 111.656 111.494 0.162 RESID 49 (T): HA 5.112 5.112 5.027 0.085 RESID 49 (T): CA 60.730 60.730 59.580 1.150 RESID 49 (T): CB 70.803 70.803 71.126 -0.324 RESID 49 (T): H 9.277 9.277 8.790 0.487 RESID 50 (M): N 121.950 121.950 121.038 0.912 RESID 50 (M): HA 4.481 4.481 4.070 0.411 RESID 50 (M): CA 57.190 57.190 59.555 -2.365 RESID 50 (M): CB 29.949 29.949 32.377 -2.428 RESID 50 (M): H 9.554 9.554 9.222 0.332 RESID 51 (K): N 118.032 118.032 116.752 1.280 RESID 51 (K): HA 3.965 3.965 3.814 0.151 RESID 51 (K): CA 60.249 60.249 58.984 1.265 RESID 51 (K): CB 32.595 32.595 31.916 0.679 RESID 51 (K): H 8.478 8.478 8.006 0.472 RESID 52 (E): N 120.286 120.286 119.610 0.676 RESID 52 (E): CA 59.621 59.621 59.087 0.534 RESID 52 (E): CB 31.733 31.733 29.848 1.885 RESID 52 (E): H 8.047 8.047 7.578 0.469 RESID 53 (V): N 119.733 119.733 120.690 -0.957 RESID 53 (V): HA 3.388 3.388 3.634 -0.246 RESID 53 (V): CA 68.130 68.130 66.590 1.540 RESID 53 (V): CB 31.205 31.205 31.151 0.054 RESID 53 (V): H 8.383 8.383 7.875 0.508 RESID 54 (L): N 117.367 117.367 120.293 -2.926 RESID 54 (L): CA 58.490 58.490 58.399 0.091 RESID 54 (L): CB 41.216 41.216 40.895 0.321 RESID 54 (L): H 8.612 8.612 7.430 1.182 RESID 55 (F): N 122.765 122.765 117.398 5.367 RESID 55 (F): HA 4.433 4.433 4.032 0.401 RESID 55 (F): CA 61.653 61.653 61.165 0.488 RESID 55 (F): CB 38.700 38.700 37.627 1.073 RESID 55 (F): H 8.427 8.427 7.046 1.381 RESID 56 (Y): N 119.383 119.383 117.001 2.382 RESID 56 (Y): HA 3.942 3.942 4.268 -0.326 RESID 56 (Y): CA 62.948 62.948 61.676 1.272 RESID 56 (Y): CB 38.727 38.727 38.221 0.506 RESID 56 (Y): H 8.628 8.628 7.853 0.775 RESID 57 (L): N 120.850 120.850 121.297 -0.447 RESID 57 (L): HA 3.944 3.944 4.024 -0.080 RESID 57 (L): CA 58.326 58.326 57.617 0.709 RESID 57 (L): CB 42.771 42.771 41.875 0.896 RESID 57 (L): H 8.866 8.866 8.893 -0.027 RESID 58 (G): N 106.768 106.768 105.919 0.849 RESID 58 (G): CA 46.351 46.351 47.109 -0.758 RESID 58 (G): H 8.354 8.354 8.082 0.272 RESID 59 (Q): N 119.028 119.028 121.624 -2.596 RESID 59 (Q): HA 3.854 3.854 4.081 -0.227 RESID 59 (Q): CA 58.288 58.288 58.446 -0.158 RESID 59 (Q): CB 28.461 28.461 27.939 0.522 RESID 59 (Q): H 7.668 7.668 7.676 -0.008 RESID 60 (Y): N 123.972 123.972 121.740 2.232 RESID 60 (Y): CA 62.800 62.800 62.088 0.712 RESID 60 (Y): CB 38.530 38.530 38.482 0.048 RESID 60 (Y): H 8.652 8.652 7.813 0.839 RESID 61 (I): N 118.923 118.923 119.284 -0.361 RESID 61 (I): HA 3.070 3.070 3.635 -0.565 RESID 61 (I): CA 65.899 65.899 65.384 0.515 RESID 61 (I): CB 37.826 37.826 37.984 -0.158 RESID 61 (I): H 8.033 8.033 7.892 0.141 RESID 62 (M): N 116.136 116.136 119.969 -3.833 RESID 62 (M): HA 3.961 3.961 4.432 -0.471 RESID 62 (M): CA 59.671 59.671 59.696 -0.025 RESID 62 (M): CB 33.546 33.546 32.887 0.659 RESID 62 (M): H 8.188 8.188 8.258 -0.070 RESID 63 (T): N 115.445 115.445 114.582 0.863 RESID 63 (T): HA 3.947 3.947 4.142 -0.195 RESID 63 (T): CA 66.131 66.131 65.471 0.660 RESID 63 (T): CB 69.288 69.288 68.554 0.734 RESID 63 (T): H 8.561 8.561 8.752 -0.191 RESID 64 (K): N 118.359 118.359 118.787 -0.428 RESID 64 (K): HA 3.995 3.995 4.271 -0.276 RESID 64 (K): CA 56.222 56.222 55.351 0.871 RESID 64 (K): CB 31.144 31.144 32.971 -1.827 RESID 64 (K): H 7.566 7.566 7.462 0.104 RESID 65 (R): N 117.228 117.228 115.578 1.650 RESID 65 (R): HA 3.272 3.272 3.880 -0.608 RESID 65 (R): CA 56.344 56.344 56.116 0.228 RESID 65 (R): CB 26.420 26.420 26.931 -0.511 RESID 65 (R): H 7.495 7.495 7.328 0.167 RESID 66 (L): N 113.387 113.387 116.782 -3.395 RESID 66 (L): HA 4.225 4.225 4.292 -0.067 RESID 66 (L): CA 55.221 55.221 54.942 0.279 RESID 66 (L): CB 41.930 41.930 42.029 -0.099 RESID 66 (L): H 7.446 7.446 8.367 -0.921 RESID 67 (Y): N 112.524 112.524 115.444 -2.920 RESID 67 (Y): HA 5.199 5.199 4.458 0.741 RESID 67 (Y): CA 53.662 53.662 55.015 -1.353 RESID 67 (Y): CB 39.181 39.181 39.626 -0.445 RESID 67 (Y): H 6.193 6.193 7.248 -1.055 RESID 68 (D): N 123.815 123.815 120.335 3.480 RESID 68 (D): HA 4.418 4.418 4.877 -0.459 RESID 68 (D): CA 54.174 54.174 53.003 1.171 RESID 68 (D): CB 42.901 42.901 43.627 -0.726 RESID 68 (D): H 8.656 8.656 8.484 0.172 RESID 69 (E): N 124.512 124.512 123.466 1.046 RESID 69 (E): HA 4.014 4.014 4.079 -0.065 RESID 69 (E): CA 59.606 59.606 58.854 0.752 RESID 69 (E): CB 30.122 30.122 29.517 0.605 RESID 69 (E): H 8.695 8.695 8.749 -0.054 RESID 70 (K): N 115.928 115.928 116.787 -0.859 RESID 70 (K): HA 4.471 4.471 4.414 0.057 RESID 70 (K): CA 57.113 57.113 56.363 0.750 RESID 70 (K): CB 33.430 33.430 33.572 -0.142 RESID 70 (K): H 8.233 8.233 8.237 -0.004 RESID 71 (Q): N 122.137 122.137 120.016 2.121 RESID 71 (Q): HA 4.709 4.709 4.670 0.039 RESID 71 (Q): CA 53.981 53.981 54.891 -0.910 RESID 71 (Q): CB 29.264 29.264 30.255 -0.991 RESID 71 (Q): H 8.479 8.479 8.741 -0.262 RESID 72 (Q): N 118.771 118.771 123.111 -4.340 RESID 72 (Q): HA 4.712 4.712 4.300 0.412 RESID 72 (Q): CA 59.553 59.553 58.205 1.348 RESID 72 (Q): CB 26.431 26.431 29.062 -2.631 RESID 72 (Q): H 8.470 8.470 8.866 -0.396 RESID 73 (H): N 107.762 107.762 112.724 -4.962 RESID 73 (H): HA 4.591 4.591 4.512 0.079 RESID 73 (H): CA 55.568 55.568 55.344 0.224 RESID 73 (H): CB 31.140 31.140 29.449 1.691 RESID 73 (H): H 7.580 7.580 8.303 -0.723 RESID 74 (I): N 123.627 123.627 120.632 2.995 RESID 74 (I): HA 4.065 4.065 3.995 0.070 RESID 74 (I): CA 60.355 60.355 58.493 1.862 RESID 74 (I): CB 36.969 36.969 37.810 -0.841 RESID 74 (I): H 7.997 7.997 7.183 0.814 RESID 75 (V): N 125.536 125.536 126.215 -0.679 RESID 75 (V): HA 3.677 3.677 4.030 -0.353 RESID 75 (V): CA 60.825 60.825 60.966 -0.141 RESID 75 (V): CB 32.335 32.335 32.923 -0.589 RESID 75 (V): H 8.317 8.317 8.597 -0.280 RESID 76 (Y): N 125.565 125.565 126.397 -0.832 RESID 76 (Y): HA 4.651 4.651 4.625 0.026 RESID 76 (Y): CA 61.439 61.439 60.426 1.013 RESID 76 (Y): CB 38.643 38.643 39.509 -0.866 RESID 76 (Y): H 8.286 8.286 8.928 -0.642 RESID 77 (C): N 116.918 116.918 115.540 1.378 RESID 77 (C): HA 4.792 4.792 4.134 0.658 RESID 77 (C): CA 56.171 56.171 59.932 -3.761 RESID 77 (C): CB 29.070 29.070 25.864 3.206 RESID 77 (C): H 8.469 8.469 8.476 -0.007 RESID 78 (S): N 116.190 116.190 114.365 1.825 RESID 78 (S): HA 4.350 4.350 4.371 -0.021 RESID 78 (S): CA 59.984 59.984 60.966 -0.982 RESID 78 (S): CB 63.259 63.259 63.359 -0.100 RESID 78 (S): H 7.806 7.806 8.694 -0.888 RESID 79 (N): HA 4.633 4.633 4.949 -0.316 RESID 79 (N): CA 53.536 53.536 53.258 0.278 RESID 79 (N): CB 37.889 37.889 38.968 -1.079 RESID 80 (D): N 118.119 118.119 117.368 0.751 RESID 80 (D): HA 4.865 4.865 4.865 -0.000 RESID 80 (D): CA 53.262 53.262 52.731 0.531 RESID 80 (D): CB 47.111 47.111 43.298 3.813 RESID 80 (D): H 7.695 7.695 7.760 -0.065 RESID 81 (L): N 129.630 129.630 121.597 8.033 RESID 81 (L): HA 4.229 4.229 4.610 -0.381 RESID 81 (L): CA 58.210 58.210 55.829 2.381 RESID 81 (L): CB 42.285 42.285 42.771 -0.486 RESID 81 (L): H 8.583 8.583 8.745 -0.162 RESID 82 (L): N 118.377 118.377 121.265 -2.888 RESID 82 (L): HA 3.678 3.678 4.015 -0.337 RESID 82 (L): CA 58.055 58.055 58.520 -0.465 RESID 82 (L): CB 42.490 42.490 41.483 1.007 RESID 82 (L): H 9.935 9.935 8.099 1.836 RESID 83 (G): N 106.970 106.970 104.258 2.712 RESID 83 (G): CA 47.928 47.928 47.192 0.736 RESID 83 (G): H 7.852 7.852 8.378 -0.526 RESID 84 (D): N 123.256 123.256 123.345 -0.089 RESID 84 (D): HA 4.425 4.425 4.480 -0.055 RESID 84 (D): CA 56.925 56.925 57.108 -0.182 RESID 84 (D): CB 40.098 40.098 40.981 -0.883 RESID 84 (D): H 7.606 7.606 7.971 -0.365 RESID 85 (L): N 118.775 118.775 119.683 -0.908 RESID 85 (L): HA 4.147 4.147 3.993 0.154 RESID 85 (L): CA 57.252 57.252 57.581 -0.329 RESID 85 (L): CB 41.605 41.605 41.559 0.046 RESID 85 (L): H 8.039 8.039 8.233 -0.194 RESID 86 (F): N 117.692 117.692 116.488 1.204 RESID 86 (F): HA 4.533 4.533 4.275 0.258 RESID 86 (F): CA 56.831 56.831 59.233 -2.402 RESID 86 (F): CB 38.187 38.187 39.586 -1.399 RESID 86 (F): H 8.685 8.685 7.604 1.081 RESID 87 (G): N 108.119 108.119 107.806 0.313 RESID 87 (G): CA 46.403 46.403 44.968 1.435 RESID 87 (G): H 8.341 8.341 7.625 0.716 RESID 88 (V): N 108.539 108.539 113.795 -5.256 RESID 88 (V): HA 5.014 5.014 4.819 0.195 RESID 88 (V): CA 57.074 57.074 58.076 -1.002 RESID 88 (V): CB 34.907 34.907 33.781 1.127 RESID 88 (V): H 7.151 7.151 8.008 -0.857 RESID 89 (P): HA 4.490 4.490 4.664 -0.174 RESID 89 (P): CA 63.290 63.290 64.502 -1.212 RESID 89 (P): CB 32.126 32.126 32.129 -0.003 RESID 90 (S): N 111.503 111.503 109.192 2.311 RESID 90 (S): HA 5.449 5.449 5.380 0.069 RESID 90 (S): CA 56.830 56.830 57.150 -0.320 RESID 90 (S): CB 65.061 65.061 65.834 -0.773 RESID 90 (S): H 7.340 7.340 7.501 -0.161 RESID 91 (F): N 114.715 114.715 116.018 -1.303 RESID 91 (F): HA 4.903 4.903 5.066 -0.163 RESID 91 (F): CA 56.704 56.704 56.344 0.360 RESID 91 (F): CB 40.454 40.454 42.235 -1.781 RESID 91 (F): H 8.490 8.490 8.898 -0.408 RESID 92 (S): N 112.135 112.135 116.898 -4.763 RESID 92 (S): HA 5.815 5.815 5.206 0.609 RESID 92 (S): CA 53.850 53.850 54.953 -1.103 RESID 92 (S): CB 64.337 64.337 64.860 -0.523 RESID 92 (S): H 8.746 8.746 8.582 0.164 RESID 93 (V): N 128.542 128.542 123.919 4.623 RESID 93 (V): HA 4.069 4.069 4.123 -0.054 RESID 93 (V): CA 64.409 64.409 64.150 0.259 RESID 93 (V): CB 32.670 32.670 31.304 1.366 RESID 93 (V): H 10.537 10.537 8.713 1.824 RESID 94 (K): N 113.211 113.211 118.162 -4.951 RESID 94 (K): HA 4.156 4.156 4.097 0.059 RESID 94 (K): CA 57.434 57.434 56.619 0.815 RESID 94 (K): CB 32.351 32.351 32.411 -0.060 RESID 94 (K): H 8.006 8.006 7.359 0.647 RESID 95 (E): N 120.897 120.897 120.980 -0.083 RESID 95 (E): HA 4.541 4.541 4.297 0.244 RESID 95 (E): CA 54.536 54.536 55.277 -0.741 RESID 95 (E): CB 27.570 27.570 27.730 -0.160 RESID 95 (E): H 7.610 7.610 7.526 0.084 RESID 96 (H): N 120.577 120.577 120.824 -0.247 RESID 96 (H): CA 59.300 59.300 59.272 0.028 RESID 96 (H): CB 31.294 31.294 29.858 1.436 RESID 96 (H): H 7.573 7.573 7.792 -0.219 RESID 97 (R): HA 4.041 4.041 3.915 0.126 RESID 97 (R): CA 59.364 59.364 60.014 -0.650 RESID 97 (R): CB 28.976 28.976 29.723 -0.747 RESID 98 (K): N 119.203 119.203 120.228 -1.025 RESID 98 (K): HA 4.024 4.024 4.311 -0.287 RESID 98 (K): CA 59.445 59.445 58.339 1.106 RESID 98 (K): CB 32.440 32.440 31.761 0.679 RESID 98 (K): H 7.564 7.564 7.172 0.392 RESID 99 (I): N 119.815 119.815 120.452 -0.637 RESID 99 (I): HA 3.158 3.158 3.556 -0.398 RESID 99 (I): CA 65.558 65.558 62.901 2.657 RESID 99 (I): CB 37.203 37.203 36.313 0.890 RESID 99 (I): H 7.534 7.534 7.678 -0.144 RESID 100 (Y): N 117.378 117.378 118.283 -0.905 RESID 100 (Y): HA 3.844 3.844 4.307 -0.463 RESID 100 (Y): CA 62.399 62.399 59.152 3.247 RESID 100 (Y): CB 36.968 36.968 37.096 -0.128 RESID 100 (Y): H 7.822 7.822 7.930 -0.108 RESID 101 (T): N 114.634 114.634 112.934 1.700 RESID 101 (T): HA 3.897 3.897 4.214 -0.317 RESID 101 (T): CA 67.236 67.236 65.885 1.351 RESID 101 (T): CB 68.781 68.781 68.534 0.246 RESID 101 (T): H 8.150 8.150 8.495 -0.345 RESID 102 (M): N 120.935 120.935 121.316 -0.381 RESID 102 (M): HA 3.692 3.692 4.257 -0.565 RESID 102 (M): CA 59.971 59.971 59.080 0.891 RESID 102 (M): CB 30.449 30.449 32.221 -1.772 RESID 102 (M): H 7.741 7.741 7.861 -0.120 RESID 103 (I): N 119.603 119.603 117.409 2.194 RESID 103 (I): HA 3.405 3.405 3.850 -0.445 RESID 103 (I): CA 66.696 66.696 64.138 2.558 RESID 103 (I): CB 37.731 37.731 38.463 -0.732 RESID 103 (I): H 7.924 7.924 7.519 0.405 RESID 104 (Y): N 119.183 119.183 121.326 -2.143 RESID 104 (Y): HA 4.143 4.143 4.182 -0.039 RESID 104 (Y): CA 61.474 61.474 61.281 0.193 RESID 104 (Y): CB 37.360 37.360 38.284 -0.924 RESID 104 (Y): H 8.863 8.863 8.694 0.169 RESID 105 (R): N 116.526 116.526 118.698 -2.172 RESID 105 (R): HA 4.347 4.347 3.773 0.574 RESID 105 (R): CA 58.366 58.366 58.759 -0.393 RESID 105 (R): CB 30.345 30.345 30.493 -0.148 RESID 105 (R): H 7.540 7.540 8.556 -1.016 RESID 106 (N): N 117.310 117.310 116.219 1.091 RESID 106 (N): HA 4.828 4.828 4.894 -0.066 RESID 106 (N): CA 54.375 54.375 53.270 1.105 RESID 106 (N): CB 41.987 41.987 40.580 1.407 RESID 106 (N): H 8.369 8.369 7.920 0.449 RESID 107 (L): N 118.221 118.221 116.691 1.530 RESID 107 (L): HA 4.998 4.998 5.437 -0.439 RESID 107 (L): CA 53.585 53.585 52.916 0.669 RESID 107 (L): CB 43.653 43.653 44.983 -1.330 RESID 107 (L): H 7.295 7.295 7.268 0.027 RESID 108 (V): N 122.315 122.315 116.779 5.536 RESID 108 (V): HA 3.973 3.973 4.488 -0.515 RESID 108 (V): CA 63.403 63.403 60.897 2.506 RESID 108 (V): CB 32.361 32.361 33.061 -0.700 RESID 108 (V): H 9.067 9.067 8.505 0.562 N HA C CA CB H RESID 5 (N): -2.613 0.067 ----- 0.050 -0.612 0.056 RESID 6 (M): 0.048 0.086 ----- -1.193 -0.102 -0.062 RESID 7 (S): 1.489 -0.125 ----- 1.358 0.237 0.260 RESID 8 (V): 1.239 0.161 ----- 0.619 1.288 0.129 RESID 9 (P): ----- -0.017 ----- 0.372 1.385 ----- RESID 10 (T): -3.454 -0.052 ----- 0.271 0.859 0.146 RESID 11 (D): -2.265 -0.130 ----- 0.564 -1.800 0.305 RESID 12 (G): -4.729 ----- ----- -0.322 ----- -0.446 RESID 13 (A): -3.031 -0.346 ----- 1.025 0.455 0.250 RESID 14 (V): -2.386 -0.290 ----- 1.566 1.056 0.421 RESID 15 (T): -0.149 0.140 ----- -0.753 1.529 -0.203 RESID 16 (T): -7.537 ----- ----- -0.850 1.562 -0.188 RESID 18 (Q): ----- -0.157 ----- 0.857 0.069 ----- RESID 19 (I): -0.355 0.038 ----- -0.586 0.565 -0.078 RESID 20 (P): ----- -0.088 ----- 0.203 -0.147 ----- RESID 21 (A): 0.230 -0.327 ----- 1.217 -0.962 0.314 RESID 22 (S): -1.681 -0.770 ----- 0.672 -1.009 0.195 RESID 23 (E): -2.358 -0.354 ----- 1.147 -1.326 -0.227 RESID 24 (Q): 0.618 ----- ----- -1.584 0.449 -0.426 RESID 25 (E): ----- ----- ----- 1.114 0.925 ----- RESID 26 (T): -0.608 -0.083 ----- 0.087 0.486 -0.019 RESID 27 (L): -2.501 0.180 ----- -0.684 1.005 -0.200 RESID 28 (V): 0.129 0.257 ----- -0.570 0.433 0.809 RESID 29 (R): -0.874 0.329 ----- 0.529 3.778 0.517 RESID 32 (P): ----- -0.084 ----- 1.408 1.161 ----- RESID 33 (L): 1.139 0.061 ----- 0.743 -0.324 1.126 RESID 34 (L): 0.124 0.004 ----- -0.612 -1.029 0.040 RESID 35 (L): 0.531 0.014 ----- 0.003 0.547 0.295 RESID 36 (K): -1.967 -0.181 ----- 0.068 0.122 -0.148 RESID 37 (L): 2.971 0.210 ----- 2.533 0.401 0.377 RESID 38 (L): 1.161 -0.211 ----- 0.043 -1.937 -0.061 RESID 39 (K): 0.923 0.179 ----- 0.903 -0.303 0.797 RESID 40 (S): 2.350 0.034 ----- 0.735 -0.848 0.236 RESID 41 (V): -1.252 0.221 ----- 0.299 -0.884 -0.134 RESID 42 (G): -1.923 ----- ----- 0.577 ----- 0.006 RESID 43 (A): 3.286 0.385 ----- 0.992 -0.900 -0.374 RESID 44 (Q): -4.079 0.186 ----- -0.544 1.393 0.249 RESID 45 (K): -1.563 0.257 ----- 0.664 0.791 -0.047 RESID 46 (D): ----- 0.304 ----- 0.375 0.387 ----- RESID 47 (T): -3.241 0.285 ----- -1.289 0.644 -0.227 RESID 48 (Y): -2.108 -0.016 ----- 0.691 2.879 0.601 RESID 49 (T): 0.162 0.085 ----- 1.150 -0.324 0.487 RESID 50 (M): 0.912 0.411 ----- -2.365 -2.428 0.332 RESID 51 (K): 1.280 0.151 ----- 1.265 0.679 0.472 RESID 52 (E): 0.676 ----- ----- 0.534 1.885 0.469 RESID 53 (V): -0.957 -0.246 ----- 1.540 0.054 0.508 RESID 54 (L): -2.926 ----- ----- 0.091 0.321 1.182 RESID 55 (F): 5.367 0.401 ----- 0.488 1.073 1.381 RESID 56 (Y): 2.382 -0.326 ----- 1.272 0.506 0.775 RESID 57 (L): -0.447 -0.080 ----- 0.709 0.896 -0.027 RESID 58 (G): 0.849 ----- ----- -0.758 ----- 0.272 RESID 59 (Q): -2.596 -0.227 ----- -0.158 0.522 -0.008 RESID 60 (Y): 2.232 ----- ----- 0.712 0.048 0.839 RESID 61 (I): -0.361 -0.565 ----- 0.515 -0.158 0.141 RESID 62 (M): -3.833 -0.471 ----- -0.025 0.659 -0.070 RESID 63 (T): 0.863 -0.195 ----- 0.660 0.734 -0.191 RESID 64 (K): -0.428 -0.276 ----- 0.871 -1.827 0.104 RESID 65 (R): 1.650 -0.608 ----- 0.228 -0.511 0.167 RESID 66 (L): -3.395 -0.067 ----- 0.279 -0.099 -0.921 RESID 67 (Y): -2.920 0.741 ----- -1.353 -0.445 -1.055 RESID 68 (D): 3.480 -0.459 ----- 1.171 -0.726 0.172 RESID 69 (E): 1.046 -0.065 ----- 0.752 0.605 -0.054 RESID 70 (K): -0.859 0.057 ----- 0.750 -0.142 -0.004 RESID 71 (Q): 2.121 0.039 ----- -0.910 -0.991 -0.262 RESID 72 (Q): -4.340 0.412 ----- 1.348 -2.631 -0.396 RESID 73 (H): -4.962 0.079 ----- 0.224 1.691 -0.723 RESID 74 (I): 2.995 0.070 ----- 1.862 -0.841 0.814 RESID 75 (V): -0.679 -0.353 ----- -0.141 -0.589 -0.280 RESID 76 (Y): -0.832 0.026 ----- 1.013 -0.866 -0.642 RESID 77 (C): 1.378 0.658 ----- -3.761 3.206 -0.007 RESID 78 (S): 1.825 -0.021 ----- -0.982 -0.100 -0.888 RESID 79 (N): ----- -0.316 ----- 0.278 -1.079 ----- RESID 80 (D): 0.751 -0.000 ----- 0.531 3.813 -0.065 RESID 81 (L): 8.033 -0.381 ----- 2.381 -0.486 -0.162 RESID 82 (L): -2.888 -0.337 ----- -0.465 1.007 1.836 RESID 83 (G): 2.712 ----- ----- 0.736 ----- -0.526 RESID 84 (D): -0.089 -0.055 ----- -0.182 -0.883 -0.365 RESID 85 (L): -0.908 0.154 ----- -0.329 0.046 -0.194 RESID 86 (F): 1.204 0.258 ----- -2.402 -1.399 1.081 RESID 87 (G): 0.313 ----- ----- 1.435 ----- 0.716 RESID 88 (V): -5.256 0.195 ----- -1.002 1.127 -0.857 RESID 89 (P): ----- -0.174 ----- -1.212 -0.003 ----- RESID 90 (S): 2.311 0.069 ----- -0.320 -0.773 -0.161 RESID 91 (F): -1.303 -0.163 ----- 0.360 -1.781 -0.408 RESID 92 (S): -4.763 0.609 ----- -1.103 -0.523 0.164 RESID 93 (V): 4.623 -0.054 ----- 0.259 1.366 1.824 RESID 94 (K): -4.951 0.059 ----- 0.815 -0.060 0.647 RESID 95 (E): -0.083 0.244 ----- -0.741 -0.160 0.084 RESID 96 (H): -0.247 ----- ----- 0.028 1.436 -0.219 RESID 97 (R): ----- 0.126 ----- -0.650 -0.747 ----- RESID 98 (K): -1.025 -0.287 ----- 1.106 0.679 0.392 RESID 99 (I): -0.637 -0.398 ----- 2.657 0.890 -0.144 RESID 100 (Y): -0.905 -0.463 ----- 3.247 -0.128 -0.108 RESID 101 (T): 1.700 -0.317 ----- 1.351 0.246 -0.345 RESID 102 (M): -0.381 -0.565 ----- 0.891 -1.772 -0.120 RESID 103 (I): 2.194 -0.445 ----- 2.558 -0.732 0.405 RESID 104 (Y): -2.143 -0.039 ----- 0.193 -0.924 0.169 RESID 105 (R): -2.172 0.574 ----- -0.393 -0.148 -1.016 RESID 106 (N): 1.091 -0.066 ----- 1.105 1.407 0.449 RESID 107 (L): 1.530 -0.439 ----- 0.669 -1.330 0.027 RESID 108 (V): 5.536 -0.515 ----- 2.506 -0.700 0.562 DATA CS_STAT_INFO N RMS: 2.608 ppm Count: 92 Average Difference: 0.332 +/- 2.601 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 100 Average Difference: 0.021 +/- 0.328 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: 1.143 ppm Count: 102 Average Difference: -0.326 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 97 Average Difference: -0.123 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 92 Average Difference: -0.115 +/- 0.540 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.584 -0.284 RESID 4 (T): CA 61.960 61.960 62.641 -0.681 RESID 4 (T): CB 69.667 69.667 69.052 0.615 RESID 5 (N): N 120.955 120.955 119.760 1.195 RESID 5 (N): HA 4.703 4.703 4.918 -0.215 RESID 5 (N): CA 53.451 53.451 54.114 -0.663 RESID 5 (N): CB 38.633 38.633 38.997 -0.364 RESID 5 (N): H 8.547 8.547 8.283 0.264 RESID 6 (M): N 120.865 120.865 118.745 2.120 RESID 6 (M): HA 4.508 4.508 4.666 -0.158 RESID 6 (M): CA 55.464 55.464 56.452 -0.988 RESID 6 (M): CB 32.690 32.690 32.392 0.298 RESID 6 (M): H 8.376 8.376 8.051 0.325 RESID 7 (S): N 117.571 117.571 116.981 0.590 RESID 7 (S): HA 4.447 4.447 4.668 -0.221 RESID 7 (S): CA 58.409 58.409 57.664 0.745 RESID 7 (S): CB 63.762 63.762 62.449 1.313 RESID 7 (S): H 8.383 8.383 8.093 0.290 RESID 8 (V): N 123.292 123.292 121.080 2.212 RESID 8 (V): HA 4.445 4.445 5.061 -0.616 RESID 8 (V): CA 59.848 59.848 58.369 1.479 RESID 8 (V): CB 32.663 32.663 32.964 -0.301 RESID 8 (V): H 8.230 8.230 7.906 0.324 RESID 9 (P): HA 4.479 4.479 4.375 0.104 RESID 9 (P): CA 63.289 63.289 64.320 -1.031 RESID 9 (P): CB 32.259 32.259 32.110 0.149 RESID 10 (T): N 114.464 114.464 114.352 0.112 RESID 10 (T): HA 4.308 4.308 4.528 -0.220 RESID 10 (T): CA 61.922 61.922 61.891 0.031 RESID 10 (T): CB 69.803 69.803 70.159 -0.356 RESID 10 (T): H 8.366 8.366 7.726 0.640 RESID 11 (D): N 122.670 122.670 126.107 -3.437 RESID 11 (D): HA 4.596 4.596 4.542 0.054 RESID 11 (D): CA 54.476 54.476 55.048 -0.572 RESID 11 (D): CB 41.106 41.106 41.230 -0.124 RESID 11 (D): H 8.405 8.405 8.788 -0.383 RESID 12 (G): N 109.721 109.721 106.425 3.296 RESID 12 (G): CA 45.317 45.317 44.742 0.575 RESID 12 (G): H 8.417 8.417 7.960 0.457 RESID 13 (A): N 123.725 123.725 125.326 -1.601 RESID 13 (A): HA 4.321 4.321 4.774 -0.453 RESID 13 (A): CA 52.513 52.513 51.077 1.436 RESID 13 (A): CB 19.270 19.270 20.033 -0.763 RESID 13 (A): H 8.171 8.171 7.803 0.368 RESID 14 (V): N 119.783 119.783 119.372 0.411 RESID 14 (V): HA 4.180 4.180 4.460 -0.280 RESID 14 (V): CA 62.268 62.268 61.971 0.297 RESID 14 (V): CB 32.799 32.799 31.762 1.037 RESID 14 (V): H 8.253 8.253 8.485 -0.232 RESID 15 (T): N 118.563 118.563 118.450 0.113 RESID 15 (T): HA 4.442 4.442 4.259 0.183 RESID 15 (T): CA 61.689 61.689 63.145 -1.456 RESID 15 (T): CB 69.813 69.813 69.061 0.752 RESID 15 (T): H 8.399 8.399 8.749 -0.350 RESID 16 (T): N 116.582 116.582 117.159 -0.577 RESID 16 (T): CA 61.762 61.762 61.360 0.402 RESID 16 (T): CB 69.914 69.914 69.925 -0.011 RESID 16 (T): H 8.265 8.265 7.850 0.415 RESID 18 (Q): HA 4.330 4.330 4.325 0.005 RESID 18 (Q): CA 55.618 55.618 56.039 -0.421 RESID 18 (Q): CB 29.551 29.551 29.653 -0.102 RESID 19 (I): N 124.521 124.521 124.742 -0.221 RESID 19 (I): HA 4.391 4.391 4.442 -0.051 RESID 19 (I): CA 58.717 58.717 58.172 0.545 RESID 19 (I): CB 38.465 38.465 38.733 -0.268 RESID 19 (I): H 8.311 8.311 8.211 0.100 RESID 20 (P): HA 4.383 4.383 4.428 -0.045 RESID 20 (P): CA 63.079 63.079 63.105 -0.026 RESID 20 (P): CB 32.211 32.211 31.479 0.732 RESID 21 (A): N 125.242 125.242 127.926 -2.684 RESID 21 (A): HA 4.251 4.251 4.480 -0.229 RESID 21 (A): CA 52.951 52.951 51.578 1.373 RESID 21 (A): CB 19.009 19.009 20.032 -1.024 RESID 21 (A): H 8.583 8.583 8.174 0.409 RESID 22 (S): N 114.635 114.635 116.634 -1.999 RESID 22 (S): HA 3.851 3.851 4.501 -0.650 RESID 22 (S): CA 58.460 58.460 57.531 0.929 RESID 22 (S): CB 63.744 63.744 63.129 0.615 RESID 22 (S): H 8.399 8.399 8.469 -0.070 RESID 23 (E): N 122.663 122.663 125.273 -2.610 RESID 23 (E): HA 4.313 4.313 4.368 -0.055 RESID 23 (E): CA 56.549 56.549 56.432 0.117 RESID 23 (E): CB 29.947 29.947 29.109 0.838 RESID 23 (E): H 8.488 8.488 8.812 -0.324 RESID 24 (Q): N 120.746 120.746 123.733 -2.987 RESID 24 (Q): CA 56.388 56.388 54.729 1.659 RESID 24 (Q): CB 29.579 29.579 30.453 -0.874 RESID 24 (Q): H 8.327 8.327 8.138 0.189 RESID 25 (E): CA 56.318 56.318 56.683 -0.365 RESID 25 (E): CB 30.668 30.668 29.385 1.283 RESID 26 (T): N 118.733 118.733 120.919 -2.186 RESID 26 (T): HA 4.118 4.118 4.353 -0.235 RESID 26 (T): CA 63.422 63.422 61.782 1.640 RESID 26 (T): CB 69.839 69.839 69.456 0.383 RESID 26 (T): H 8.368 8.368 8.349 0.019 RESID 27 (L): N 126.160 126.160 129.134 -2.974 RESID 27 (L): HA 4.759 4.759 4.409 0.350 RESID 27 (L): CA 53.926 53.926 54.549 -0.623 RESID 27 (L): CB 43.175 43.175 42.308 0.867 RESID 27 (L): H 8.467 8.467 8.645 -0.178 RESID 28 (V): N 117.252 117.252 118.638 -1.386 RESID 28 (V): HA 4.722 4.722 4.382 0.340 RESID 28 (V): CA 59.080 59.080 59.424 -0.344 RESID 28 (V): CB 34.392 34.392 34.389 0.003 RESID 28 (V): H 9.896 9.896 8.899 0.997 RESID 29 (R): N 122.567 122.567 122.248 0.319 RESID 29 (R): HA 5.218 5.218 4.853 0.365 RESID 29 (R): CA 52.544 52.544 51.861 0.683 RESID 29 (R): CB 32.751 32.751 29.431 3.320 RESID 29 (R): H 9.111 9.111 8.577 0.534 RESID 32 (P): HA 4.094 4.094 4.183 -0.089 RESID 32 (P): CA 67.170 67.170 65.829 1.341 RESID 32 (P): CB 32.741 32.741 31.537 1.204 RESID 33 (L): N 118.835 118.835 117.578 1.257 RESID 33 (L): HA 4.208 4.208 4.004 0.204 RESID 33 (L): CA 58.299 58.299 57.725 0.574 RESID 33 (L): CB 41.232 41.232 41.214 0.018 RESID 33 (L): H 8.806 8.806 7.930 0.876 RESID 34 (L): N 119.527 119.527 119.120 0.407 RESID 34 (L): HA 4.055 4.055 4.043 0.012 RESID 34 (L): CA 57.006 57.006 57.797 -0.791 RESID 34 (L): CB 40.439 40.439 41.388 -0.949 RESID 34 (L): H 7.749 7.749 7.489 0.260 RESID 35 (L): N 119.928 119.928 119.457 0.471 RESID 35 (L): HA 3.830 3.830 3.686 0.144 RESID 35 (L): CA 58.219 58.219 58.311 -0.092 RESID 35 (L): CB 41.507 41.507 41.029 0.478 RESID 35 (L): H 8.667 8.667 8.676 -0.009 RESID 36 (K): N 118.343 118.343 119.314 -0.971 RESID 36 (K): HA 3.848 3.848 3.965 -0.117 RESID 36 (K): CA 59.677 59.677 59.606 0.071 RESID 36 (K): CB 32.300 32.300 31.904 0.396 RESID 36 (K): H 7.953 7.953 8.331 -0.378 RESID 37 (L): N 121.579 121.579 118.117 3.462 RESID 37 (L): HA 3.706 3.706 3.759 -0.053 RESID 37 (L): CA 59.875 59.875 57.057 2.818 RESID 37 (L): CB 41.170 41.170 40.743 0.427 RESID 37 (L): H 7.523 7.523 7.092 0.431 RESID 38 (L): N 120.817 120.817 119.768 1.049 RESID 38 (L): HA 3.591 3.591 3.771 -0.180 RESID 38 (L): CA 58.117 58.117 58.108 0.009 RESID 38 (L): CB 39.584 39.584 41.355 -1.771 RESID 38 (L): H 8.376 8.376 8.536 -0.160 RESID 39 (K): N 117.615 117.615 116.250 1.365 RESID 39 (K): HA 4.305 4.305 4.124 0.181 RESID 39 (K): CA 59.290 59.290 58.095 1.195 RESID 39 (K): CB 32.095 32.095 32.376 -0.281 RESID 39 (K): H 8.825 8.825 7.867 0.958 RESID 40 (S): N 117.257 117.257 113.839 3.418 RESID 40 (S): HA 4.417 4.417 4.413 0.004 RESID 40 (S): CA 61.764 61.764 60.285 1.479 RESID 40 (S): CB 62.840 62.840 64.025 -1.185 RESID 40 (S): H 7.968 7.968 7.672 0.296 RESID 41 (V): N 112.959 112.959 115.026 -2.067 RESID 41 (V): HA 4.797 4.797 4.429 0.368 RESID 41 (V): CA 60.545 60.545 60.561 -0.016 RESID 41 (V): CB 30.873 30.873 32.284 -1.411 RESID 41 (V): H 7.257 7.257 7.541 -0.284 RESID 42 (G): N 106.007 106.007 107.808 -1.801 RESID 42 (G): CA 45.513 45.513 44.986 0.527 RESID 42 (G): H 7.489 7.489 7.691 -0.202 RESID 43 (A): N 125.114 125.114 122.709 2.405 RESID 43 (A): HA 4.005 4.005 4.074 -0.069 RESID 43 (A): CA 53.438 53.438 51.549 1.889 RESID 43 (A): CB 18.598 18.598 18.341 0.257 RESID 43 (A): H 7.285 7.285 7.768 -0.483 RESID 44 (Q): N 117.389 117.389 122.027 -4.638 RESID 44 (Q): HA 4.596 4.596 4.177 0.419 RESID 44 (Q): CA 55.699 55.699 56.499 -0.800 RESID 44 (Q): CB 31.343 31.343 29.209 2.134 RESID 44 (Q): H 8.881 8.881 8.551 0.330 RESID 45 (K): N 117.973 117.973 120.396 -2.423 RESID 45 (K): HA 4.712 4.712 4.250 0.462 RESID 45 (K): CA 55.501 55.501 56.131 -0.630 RESID 45 (K): CB 35.143 35.143 32.881 2.262 RESID 45 (K): H 7.383 7.383 7.787 -0.404 RESID 46 (D): HA 4.980 4.980 4.602 0.378 RESID 46 (D): CA 55.167 55.167 54.631 0.536 RESID 46 (D): CB 42.182 42.182 42.125 0.057 RESID 47 (T): N 109.235 109.235 109.639 -0.404 RESID 47 (T): HA 5.025 5.025 4.850 0.175 RESID 47 (T): CA 59.584 59.584 60.338 -0.754 RESID 47 (T): CB 71.849 71.849 71.417 0.432 RESID 47 (T): H 6.966 6.966 7.416 -0.450 RESID 48 (Y): N 117.638 117.638 119.179 -1.541 RESID 48 (Y): HA 4.924 4.924 4.895 0.029 RESID 48 (Y): CA 57.810 57.810 55.561 2.249 RESID 48 (Y): CB 46.248 46.248 39.812 6.436 RESID 48 (Y): H 8.635 8.635 8.248 0.387 RESID 49 (T): N 111.656 111.656 111.317 0.339 RESID 49 (T): HA 5.112 5.112 4.981 0.131 RESID 49 (T): CA 60.730 60.730 59.364 1.366 RESID 49 (T): CB 70.803 70.803 71.032 -0.229 RESID 49 (T): H 9.277 9.277 9.448 -0.171 RESID 50 (M): N 121.950 121.950 121.930 0.020 RESID 50 (M): HA 4.481 4.481 3.904 0.578 RESID 50 (M): CA 57.190 57.190 59.768 -2.578 RESID 50 (M): CB 29.949 29.949 32.454 -2.505 RESID 50 (M): H 9.554 9.554 8.669 0.885 RESID 51 (K): N 118.032 118.032 116.697 1.335 RESID 51 (K): HA 3.965 3.965 3.820 0.145 RESID 51 (K): CA 60.249 60.249 59.118 1.131 RESID 51 (K): CB 32.595 32.595 31.577 1.018 RESID 51 (K): H 8.478 8.478 8.332 0.146 RESID 52 (E): N 120.286 120.286 119.365 0.921 RESID 52 (E): CA 59.621 59.621 59.015 0.606 RESID 52 (E): CB 31.733 31.733 29.797 1.936 RESID 52 (E): H 8.047 8.047 7.524 0.523 RESID 53 (V): N 119.733 119.733 121.050 -1.317 RESID 53 (V): HA 3.388 3.388 4.114 -0.726 RESID 53 (V): CA 68.130 68.130 66.897 1.233 RESID 53 (V): CB 31.205 31.205 31.192 0.014 RESID 53 (V): H 8.383 8.383 7.781 0.602 RESID 54 (L): N 117.367 117.367 120.020 -2.653 RESID 54 (L): CA 58.490 58.490 58.405 0.085 RESID 54 (L): CB 41.216 41.216 41.002 0.214 RESID 54 (L): H 8.612 8.612 7.530 1.082 RESID 55 (F): N 122.765 122.765 116.774 5.991 RESID 55 (F): HA 4.433 4.433 4.071 0.362 RESID 55 (F): CA 61.653 61.653 60.733 0.920 RESID 55 (F): CB 38.700 38.700 37.776 0.924 RESID 55 (F): H 8.427 8.427 7.239 1.188 RESID 56 (Y): N 119.383 119.383 116.801 2.582 RESID 56 (Y): HA 3.942 3.942 4.347 -0.405 RESID 56 (Y): CA 62.948 62.948 61.863 1.085 RESID 56 (Y): CB 38.727 38.727 38.403 0.324 RESID 56 (Y): H 8.628 8.628 8.392 0.236 RESID 57 (L): N 120.850 120.850 120.437 0.413 RESID 57 (L): HA 3.944 3.944 4.171 -0.227 RESID 57 (L): CA 58.326 58.326 57.494 0.832 RESID 57 (L): CB 42.771 42.771 41.990 0.781 RESID 57 (L): H 8.866 8.866 9.036 -0.170 RESID 58 (G): N 106.768 106.768 106.205 0.563 RESID 58 (G): CA 46.351 46.351 47.085 -0.734 RESID 58 (G): H 8.354 8.354 7.941 0.413 RESID 59 (Q): N 119.028 119.028 121.663 -2.635 RESID 59 (Q): HA 3.854 3.854 4.071 -0.216 RESID 59 (Q): CA 58.288 58.288 58.891 -0.603 RESID 59 (Q): CB 28.461 28.461 28.152 0.309 RESID 59 (Q): H 7.668 7.668 7.736 -0.068 RESID 60 (Y): N 123.972 123.972 121.371 2.601 RESID 60 (Y): CA 62.800 62.800 61.979 0.821 RESID 60 (Y): CB 38.530 38.530 38.533 -0.003 RESID 60 (Y): H 8.652 8.652 7.767 0.885 RESID 61 (I): N 118.923 118.923 119.339 -0.416 RESID 61 (I): HA 3.070 3.070 3.630 -0.560 RESID 61 (I): CA 65.899 65.899 65.442 0.457 RESID 61 (I): CB 37.826 37.826 38.011 -0.185 RESID 61 (I): H 8.033 8.033 7.925 0.108 RESID 62 (M): N 116.136 116.136 119.580 -3.444 RESID 62 (M): HA 3.961 3.961 4.441 -0.480 RESID 62 (M): CA 59.671 59.671 59.340 0.331 RESID 62 (M): CB 33.546 33.546 32.990 0.556 RESID 62 (M): H 8.188 8.188 8.283 -0.095 RESID 63 (T): N 115.445 115.445 112.496 2.949 RESID 63 (T): HA 3.947 3.947 4.087 -0.140 RESID 63 (T): CA 66.131 66.131 64.776 1.355 RESID 63 (T): CB 69.288 69.288 68.851 0.437 RESID 63 (T): H 8.561 8.561 8.386 0.175 RESID 64 (K): N 118.359 118.359 118.256 0.103 RESID 64 (K): HA 3.995 3.995 4.261 -0.266 RESID 64 (K): CA 56.222 56.222 55.054 1.168 RESID 64 (K): CB 31.144 31.144 32.712 -1.568 RESID 64 (K): H 7.566 7.566 7.537 0.029 RESID 65 (R): N 117.228 117.228 116.107 1.121 RESID 65 (R): HA 3.272 3.272 3.936 -0.664 RESID 65 (R): CA 56.344 56.344 56.078 0.266 RESID 65 (R): CB 26.420 26.420 26.599 -0.179 RESID 65 (R): H 7.495 7.495 7.633 -0.138 RESID 66 (L): N 113.387 113.387 116.745 -3.358 RESID 66 (L): HA 4.225 4.225 4.325 -0.100 RESID 66 (L): CA 55.221 55.221 54.890 0.331 RESID 66 (L): CB 41.930 41.930 41.761 0.169 RESID 66 (L): H 7.446 7.446 8.381 -0.935 RESID 67 (Y): N 112.524 112.524 114.880 -2.356 RESID 67 (Y): HA 5.199 5.199 4.694 0.505 RESID 67 (Y): CA 53.662 53.662 54.732 -1.070 RESID 67 (Y): CB 39.181 39.181 39.788 -0.607 RESID 67 (Y): H 6.193 6.193 7.105 -0.912 RESID 68 (D): N 123.815 123.815 121.189 2.626 RESID 68 (D): HA 4.418 4.418 4.947 -0.529 RESID 68 (D): CA 54.174 54.174 53.647 0.527 RESID 68 (D): CB 42.901 42.901 43.522 -0.621 RESID 68 (D): H 8.656 8.656 8.517 0.139 RESID 69 (E): N 124.512 124.512 123.852 0.660 RESID 69 (E): HA 4.014 4.014 4.318 -0.304 RESID 69 (E): CA 59.606 59.606 58.194 1.412 RESID 69 (E): CB 30.122 30.122 29.464 0.658 RESID 69 (E): H 8.695 8.695 8.788 -0.093 RESID 70 (K): N 115.928 115.928 117.038 -1.110 RESID 70 (K): HA 4.471 4.471 4.522 -0.051 RESID 70 (K): CA 57.113 57.113 56.114 0.999 RESID 70 (K): CB 33.430 33.430 33.711 -0.281 RESID 70 (K): H 8.233 8.233 8.726 -0.493 RESID 71 (Q): N 122.137 122.137 120.874 1.263 RESID 71 (Q): HA 4.709 4.709 4.441 0.268 RESID 71 (Q): CA 53.981 53.981 54.600 -0.619 RESID 71 (Q): CB 29.264 29.264 28.223 1.041 RESID 71 (Q): H 8.479 8.479 8.691 -0.212 RESID 72 (Q): N 118.771 118.771 121.860 -3.089 RESID 72 (Q): HA 4.712 4.712 4.014 0.698 RESID 72 (Q): CA 59.553 59.553 58.233 1.321 RESID 72 (Q): CB 26.431 26.431 28.656 -2.225 RESID 72 (Q): H 8.470 8.470 8.560 -0.090 RESID 73 (H): N 107.762 107.762 112.188 -4.426 RESID 73 (H): HA 4.591 4.591 4.627 -0.036 RESID 73 (H): CA 55.568 55.568 54.475 1.093 RESID 73 (H): CB 31.140 31.140 29.778 1.362 RESID 73 (H): H 7.580 7.580 7.974 -0.394 RESID 74 (I): N 123.627 123.627 121.738 1.889 RESID 74 (I): HA 4.065 4.065 4.222 -0.157 RESID 74 (I): CA 60.355 60.355 59.007 1.348 RESID 74 (I): CB 36.969 36.969 37.700 -0.731 RESID 74 (I): H 7.997 7.997 7.394 0.603 RESID 75 (V): N 125.536 125.536 126.231 -0.695 RESID 75 (V): HA 3.677 3.677 4.079 -0.402 RESID 75 (V): CA 60.825 60.825 60.796 0.029 RESID 75 (V): CB 32.335 32.335 33.543 -1.208 RESID 75 (V): H 8.317 8.317 8.569 -0.252 RESID 76 (Y): N 125.565 125.565 125.231 0.334 RESID 76 (Y): HA 4.651 4.651 4.624 0.027 RESID 76 (Y): CA 61.439 61.439 60.891 0.548 RESID 76 (Y): CB 38.643 38.643 39.560 -0.917 RESID 76 (Y): H 8.286 8.286 8.957 -0.671 RESID 77 (C): N 116.918 116.918 116.111 0.807 RESID 77 (C): HA 4.792 4.792 4.163 0.629 RESID 77 (C): CA 56.171 56.171 59.846 -3.675 RESID 77 (C): CB 29.070 29.070 25.817 3.253 RESID 77 (C): H 8.469 8.469 8.366 0.103 RESID 78 (S): N 116.190 116.190 116.139 0.051 RESID 78 (S): HA 4.350 4.350 4.383 -0.034 RESID 78 (S): CA 59.984 59.984 61.020 -1.036 RESID 78 (S): CB 63.259 63.259 63.253 0.006 RESID 78 (S): H 7.806 7.806 8.776 -0.970 RESID 79 (N): HA 4.633 4.633 4.844 -0.211 RESID 79 (N): CA 53.536 53.536 53.057 0.479 RESID 79 (N): CB 37.889 37.889 39.546 -1.657 RESID 80 (D): N 118.119 118.119 118.423 -0.304 RESID 80 (D): HA 4.865 4.865 4.780 0.085 RESID 80 (D): CA 53.262 53.262 52.625 0.637 RESID 80 (D): CB 47.111 47.111 43.537 3.574 RESID 80 (D): H 7.695 7.695 7.999 -0.304 RESID 81 (L): N 129.630 129.630 121.958 7.672 RESID 81 (L): HA 4.229 4.229 4.568 -0.339 RESID 81 (L): CA 58.210 58.210 55.364 2.846 RESID 81 (L): CB 42.285 42.285 42.261 0.024 RESID 81 (L): H 8.583 8.583 8.481 0.102 RESID 82 (L): N 118.377 118.377 121.196 -2.819 RESID 82 (L): HA 3.678 3.678 3.876 -0.198 RESID 82 (L): CA 58.055 58.055 58.426 -0.371 RESID 82 (L): CB 42.490 42.490 41.733 0.757 RESID 82 (L): H 9.935 9.935 8.874 1.061 RESID 83 (G): N 106.970 106.970 103.946 3.024 RESID 83 (G): CA 47.928 47.928 47.045 0.883 RESID 83 (G): H 7.852 7.852 8.234 -0.382 RESID 84 (D): N 123.256 123.256 122.275 0.981 RESID 84 (D): HA 4.425 4.425 4.690 -0.265 RESID 84 (D): CA 56.925 56.925 56.672 0.253 RESID 84 (D): CB 40.098 40.098 40.920 -0.822 RESID 84 (D): H 7.606 7.606 7.834 -0.228 RESID 85 (L): N 118.775 118.775 118.779 -0.004 RESID 85 (L): HA 4.147 4.147 3.958 0.189 RESID 85 (L): CA 57.252 57.252 57.903 -0.651 RESID 85 (L): CB 41.605 41.605 41.637 -0.032 RESID 85 (L): H 8.039 8.039 8.435 -0.396 RESID 86 (F): N 117.692 117.692 117.139 0.553 RESID 86 (F): HA 4.533 4.533 4.174 0.359 RESID 86 (F): CA 56.831 56.831 59.489 -2.658 RESID 86 (F): CB 38.187 38.187 39.422 -1.236 RESID 86 (F): H 8.685 8.685 8.249 0.436 RESID 87 (G): N 108.119 108.119 107.323 0.796 RESID 87 (G): CA 46.403 46.403 44.996 1.407 RESID 87 (G): H 8.341 8.341 7.731 0.610 RESID 88 (V): N 108.539 108.539 114.144 -5.605 RESID 88 (V): HA 5.014 5.014 4.804 0.210 RESID 88 (V): CA 57.074 57.074 59.077 -2.003 RESID 88 (V): CB 34.907 34.907 32.647 2.260 RESID 88 (V): H 7.151 7.151 7.672 -0.521 RESID 89 (P): HA 4.490 4.490 4.759 -0.269 RESID 89 (P): CA 63.290 63.290 63.526 -0.236 RESID 89 (P): CB 32.126 32.126 32.556 -0.430 RESID 90 (S): N 111.503 111.503 112.555 -1.052 RESID 90 (S): HA 5.449 5.449 5.539 -0.090 RESID 90 (S): CA 56.830 56.830 56.566 0.264 RESID 90 (S): CB 65.061 65.061 65.935 -0.874 RESID 90 (S): H 7.340 7.340 7.528 -0.188 RESID 91 (F): N 114.715 114.715 120.208 -5.493 RESID 91 (F): HA 4.903 4.903 4.293 0.610 RESID 91 (F): CA 56.704 56.704 55.620 1.084 RESID 91 (F): CB 40.454 40.454 41.640 -1.186 RESID 91 (F): H 8.490 8.490 8.862 -0.372 RESID 92 (S): N 112.135 112.135 116.329 -4.194 RESID 92 (S): HA 5.815 5.815 5.119 0.696 RESID 92 (S): CA 53.850 53.850 54.343 -0.493 RESID 92 (S): CB 64.337 64.337 64.911 -0.574 RESID 92 (S): H 8.746 8.746 7.875 0.871 RESID 93 (V): N 128.542 128.542 124.185 4.357 RESID 93 (V): HA 4.069 4.069 4.257 -0.188 RESID 93 (V): CA 64.409 64.409 64.697 -0.288 RESID 93 (V): CB 32.670 32.670 31.245 1.425 RESID 93 (V): H 10.537 10.537 8.492 2.045 RESID 94 (K): N 113.211 113.211 117.654 -4.443 RESID 94 (K): HA 4.156 4.156 4.257 -0.101 RESID 94 (K): CA 57.434 57.434 56.274 1.160 RESID 94 (K): CB 32.351 32.351 32.000 0.351 RESID 94 (K): H 8.006 8.006 7.417 0.589 RESID 95 (E): N 120.897 120.897 120.302 0.595 RESID 95 (E): HA 4.541 4.541 4.531 0.010 RESID 95 (E): CA 54.536 54.536 54.831 -0.295 RESID 95 (E): CB 27.570 27.570 27.906 -0.336 RESID 95 (E): H 7.610 7.610 7.702 -0.092 RESID 96 (H): N 120.577 120.577 122.492 -1.915 RESID 96 (H): CA 59.300 59.300 58.796 0.504 RESID 96 (H): CB 31.294 31.294 30.169 1.125 RESID 96 (H): H 7.573 7.573 7.668 -0.095 RESID 97 (R): HA 4.041 4.041 4.140 -0.099 RESID 97 (R): CA 59.364 59.364 58.241 1.123 RESID 97 (R): CB 28.976 28.976 29.104 -0.128 RESID 98 (K): N 119.203 119.203 120.834 -1.631 RESID 98 (K): HA 4.024 4.024 4.154 -0.130 RESID 98 (K): CA 59.445 59.445 57.892 1.553 RESID 98 (K): CB 32.440 32.440 31.627 0.813 RESID 98 (K): H 7.564 7.564 7.223 0.341 RESID 99 (I): N 119.815 119.815 120.746 -0.931 RESID 99 (I): HA 3.158 3.158 3.788 -0.630 RESID 99 (I): CA 65.558 65.558 63.674 1.884 RESID 99 (I): CB 37.203 37.203 36.444 0.759 RESID 99 (I): H 7.534 7.534 7.687 -0.153 RESID 100 (Y): N 117.378 117.378 117.325 0.053 RESID 100 (Y): HA 3.844 3.844 4.395 -0.551 RESID 100 (Y): CA 62.399 62.399 59.070 3.329 RESID 100 (Y): CB 36.968 36.968 37.185 -0.217 RESID 100 (Y): H 7.822 7.822 7.785 0.037 RESID 101 (T): N 114.634 114.634 113.699 0.935 RESID 101 (T): HA 3.897 3.897 4.277 -0.380 RESID 101 (T): CA 67.236 67.236 65.695 1.541 RESID 101 (T): CB 68.781 68.781 68.570 0.211 RESID 101 (T): H 8.150 8.150 8.105 0.045 RESID 102 (M): N 120.935 120.935 119.122 1.813 RESID 102 (M): HA 3.692 3.692 4.321 -0.629 RESID 102 (M): CA 59.971 59.971 58.551 1.420 RESID 102 (M): CB 30.449 30.449 32.492 -2.043 RESID 102 (M): H 7.741 7.741 8.053 -0.312 RESID 103 (I): N 119.603 119.603 118.421 1.182 RESID 103 (I): HA 3.405 3.405 3.858 -0.453 RESID 103 (I): CA 66.696 66.696 63.544 3.152 RESID 103 (I): CB 37.731 37.731 38.622 -0.891 RESID 103 (I): H 7.924 7.924 7.505 0.419 RESID 104 (Y): N 119.183 119.183 121.513 -2.330 RESID 104 (Y): HA 4.143 4.143 4.130 0.013 RESID 104 (Y): CA 61.474 61.474 61.251 0.223 RESID 104 (Y): CB 37.360 37.360 38.121 -0.761 RESID 104 (Y): H 8.863 8.863 8.732 0.131 RESID 105 (R): N 116.526 116.526 118.752 -2.226 RESID 105 (R): HA 4.347 4.347 3.598 0.749 RESID 105 (R): CA 58.366 58.366 58.392 -0.026 RESID 105 (R): CB 30.345 30.345 29.891 0.454 RESID 105 (R): H 7.540 7.540 8.359 -0.819 RESID 106 (N): N 117.310 117.310 116.127 1.183 RESID 106 (N): HA 4.828 4.828 4.856 -0.028 RESID 106 (N): CA 54.375 54.375 53.057 1.318 RESID 106 (N): CB 41.987 41.987 40.714 1.273 RESID 106 (N): H 8.369 8.369 7.937 0.432 RESID 107 (L): N 118.221 118.221 117.042 1.179 RESID 107 (L): HA 4.998 4.998 5.457 -0.459 RESID 107 (L): CA 53.585 53.585 52.788 0.797 RESID 107 (L): CB 43.653 43.653 43.573 0.080 RESID 107 (L): H 7.295 7.295 7.331 -0.036 RESID 108 (V): N 122.315 122.315 121.354 0.961 RESID 108 (V): HA 3.973 3.973 4.419 -0.446 RESID 108 (V): CA 63.403 63.403 62.161 1.242 RESID 108 (V): CB 32.361 32.361 31.013 1.348 RESID 108 (V): H 9.067 9.067 8.134 0.933 N HA C CA CB H RESID 5 (N): 1.195 -0.215 ----- -0.663 -0.364 0.264 RESID 6 (M): 2.120 -0.158 ----- -0.988 0.298 0.325 RESID 7 (S): 0.590 -0.221 ----- 0.745 1.313 0.290 RESID 8 (V): 2.212 -0.616 ----- 1.479 -0.301 0.324 RESID 9 (P): ----- 0.104 ----- -1.031 0.149 ----- RESID 10 (T): 0.112 -0.220 ----- 0.031 -0.356 0.640 RESID 11 (D): -3.437 0.054 ----- -0.572 -0.124 -0.383 RESID 12 (G): 3.296 ----- ----- 0.575 ----- 0.457 RESID 13 (A): -1.601 -0.453 ----- 1.436 -0.763 0.368 RESID 14 (V): 0.411 -0.280 ----- 0.297 1.037 -0.232 RESID 15 (T): 0.113 0.183 ----- -1.456 0.752 -0.350 RESID 16 (T): -0.577 ----- ----- 0.402 -0.011 0.415 RESID 18 (Q): ----- 0.005 ----- -0.421 -0.102 ----- RESID 19 (I): -0.221 -0.051 ----- 0.545 -0.268 0.100 RESID 20 (P): ----- -0.045 ----- -0.026 0.732 ----- RESID 21 (A): -2.684 -0.229 ----- 1.373 -1.024 0.409 RESID 22 (S): -1.999 -0.650 ----- 0.929 0.615 -0.070 RESID 23 (E): -2.610 -0.055 ----- 0.117 0.838 -0.324 RESID 24 (Q): -2.987 ----- ----- 1.659 -0.874 0.189 RESID 25 (E): ----- ----- ----- -0.365 1.283 ----- RESID 26 (T): -2.186 -0.235 ----- 1.640 0.383 0.019 RESID 27 (L): -2.974 0.350 ----- -0.623 0.867 -0.178 RESID 28 (V): -1.386 0.340 ----- -0.344 0.003 0.997 RESID 29 (R): 0.319 0.365 ----- 0.683 3.320 0.534 RESID 32 (P): ----- -0.089 ----- 1.341 1.204 ----- RESID 33 (L): 1.257 0.204 ----- 0.574 0.018 0.876 RESID 34 (L): 0.407 0.012 ----- -0.791 -0.949 0.260 RESID 35 (L): 0.471 0.144 ----- -0.092 0.478 -0.009 RESID 36 (K): -0.971 -0.117 ----- 0.071 0.396 -0.378 RESID 37 (L): 3.462 -0.053 ----- 2.818 0.427 0.431 RESID 38 (L): 1.049 -0.180 ----- 0.009 -1.771 -0.160 RESID 39 (K): 1.365 0.181 ----- 1.195 -0.281 0.958 RESID 40 (S): 3.418 0.004 ----- 1.479 -1.185 0.296 RESID 41 (V): -2.067 0.368 ----- -0.016 -1.411 -0.284 RESID 42 (G): -1.801 ----- ----- 0.527 ----- -0.202 RESID 43 (A): 2.405 -0.069 ----- 1.889 0.257 -0.483 RESID 44 (Q): -4.638 0.419 ----- -0.800 2.134 0.330 RESID 45 (K): -2.423 0.462 ----- -0.630 2.262 -0.404 RESID 46 (D): ----- 0.378 ----- 0.536 0.057 ----- RESID 47 (T): -0.404 0.175 ----- -0.754 0.432 -0.450 RESID 48 (Y): -1.541 0.029 ----- 2.249 6.436 0.387 RESID 49 (T): 0.339 0.131 ----- 1.366 -0.229 -0.171 RESID 50 (M): 0.020 0.578 ----- -2.578 -2.505 0.885 RESID 51 (K): 1.335 0.145 ----- 1.131 1.018 0.146 RESID 52 (E): 0.921 ----- ----- 0.606 1.936 0.523 RESID 53 (V): -1.317 -0.726 ----- 1.233 0.014 0.602 RESID 54 (L): -2.653 ----- ----- 0.085 0.214 1.082 RESID 55 (F): 5.991 0.362 ----- 0.920 0.924 1.188 RESID 56 (Y): 2.582 -0.405 ----- 1.085 0.324 0.236 RESID 57 (L): 0.413 -0.227 ----- 0.832 0.781 -0.170 RESID 58 (G): 0.563 ----- ----- -0.734 ----- 0.413 RESID 59 (Q): -2.635 -0.216 ----- -0.603 0.309 -0.068 RESID 60 (Y): 2.601 ----- ----- 0.821 -0.003 0.885 RESID 61 (I): -0.416 -0.560 ----- 0.457 -0.185 0.108 RESID 62 (M): -3.444 -0.480 ----- 0.331 0.556 -0.095 RESID 63 (T): 2.949 -0.140 ----- 1.355 0.437 0.175 RESID 64 (K): 0.103 -0.266 ----- 1.168 -1.568 0.029 RESID 65 (R): 1.121 -0.664 ----- 0.266 -0.179 -0.138 RESID 66 (L): -3.358 -0.100 ----- 0.331 0.169 -0.935 RESID 67 (Y): -2.356 0.505 ----- -1.070 -0.607 -0.912 RESID 68 (D): 2.626 -0.529 ----- 0.527 -0.621 0.139 RESID 69 (E): 0.660 -0.304 ----- 1.412 0.658 -0.093 RESID 70 (K): -1.110 -0.051 ----- 0.999 -0.281 -0.493 RESID 71 (Q): 1.263 0.268 ----- -0.619 1.041 -0.212 RESID 72 (Q): -3.089 0.698 ----- 1.321 -2.225 -0.090 RESID 73 (H): -4.426 -0.036 ----- 1.093 1.362 -0.394 RESID 74 (I): 1.889 -0.157 ----- 1.348 -0.731 0.603 RESID 75 (V): -0.695 -0.402 ----- 0.029 -1.208 -0.252 RESID 76 (Y): 0.334 0.027 ----- 0.548 -0.917 -0.671 RESID 77 (C): 0.807 0.629 ----- -3.675 3.253 0.103 RESID 78 (S): 0.051 -0.034 ----- -1.036 0.006 -0.970 RESID 79 (N): ----- -0.211 ----- 0.479 -1.657 ----- RESID 80 (D): -0.304 0.085 ----- 0.637 3.574 -0.304 RESID 81 (L): 7.672 -0.339 ----- 2.846 0.024 0.102 RESID 82 (L): -2.819 -0.198 ----- -0.371 0.757 1.061 RESID 83 (G): 3.024 ----- ----- 0.883 ----- -0.382 RESID 84 (D): 0.981 -0.265 ----- 0.253 -0.822 -0.228 RESID 85 (L): -0.004 0.189 ----- -0.651 -0.032 -0.396 RESID 86 (F): 0.553 0.359 ----- -2.658 -1.236 0.436 RESID 87 (G): 0.796 ----- ----- 1.407 ----- 0.610 RESID 88 (V): -5.605 0.210 ----- -2.003 2.260 -0.521 RESID 89 (P): ----- -0.269 ----- -0.236 -0.430 ----- RESID 90 (S): -1.052 -0.090 ----- 0.264 -0.874 -0.188 RESID 91 (F): -5.493 0.610 ----- 1.084 -1.186 -0.372 RESID 92 (S): -4.194 0.696 ----- -0.493 -0.574 0.871 RESID 93 (V): 4.357 -0.188 ----- -0.288 1.425 2.045 RESID 94 (K): -4.443 -0.101 ----- 1.160 0.351 0.589 RESID 95 (E): 0.595 0.010 ----- -0.295 -0.336 -0.092 RESID 96 (H): -1.915 ----- ----- 0.504 1.125 -0.095 RESID 97 (R): ----- -0.099 ----- 1.123 -0.128 ----- RESID 98 (K): -1.631 -0.130 ----- 1.553 0.813 0.341 RESID 99 (I): -0.931 -0.630 ----- 1.884 0.759 -0.153 RESID 100 (Y): 0.053 -0.551 ----- 3.329 -0.217 0.037 RESID 101 (T): 0.935 -0.380 ----- 1.541 0.211 0.045 RESID 102 (M): 1.813 -0.629 ----- 1.420 -2.043 -0.312 RESID 103 (I): 1.182 -0.453 ----- 3.152 -0.891 0.419 RESID 104 (Y): -2.330 0.013 ----- 0.223 -0.761 0.131 RESID 105 (R): -2.226 0.749 ----- -0.026 0.454 -0.819 RESID 106 (N): 1.183 -0.028 ----- 1.318 1.273 0.432 RESID 107 (L): 1.179 -0.459 ----- 0.797 0.080 -0.036 RESID 108 (V): 0.961 -0.446 ----- 1.242 1.348 0.933 DATA CS_STAT_INFO N RMS: 2.395 ppm Count: 92 Average Difference: 0.205 +/- 2.399 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 100 Average Difference: 0.042 +/- 0.369 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: 1.224 ppm Count: 102 Average Difference: -0.425 +/- 1.154 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 97 Average Difference: -0.222 +/- 1.277 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 92 Average Difference: -0.115 +/- 0.518 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.215 0.085 RESID 4 (T): CA 61.960 61.960 63.580 -1.620 RESID 4 (T): CB 69.667 69.667 69.305 0.362 RESID 5 (N): N 120.955 120.955 119.739 1.216 RESID 5 (N): HA 4.703 4.703 4.928 -0.225 RESID 5 (N): CA 53.451 53.451 52.416 1.035 RESID 5 (N): CB 38.633 38.633 40.674 -2.041 RESID 5 (N): H 8.547 8.547 7.983 0.564 RESID 6 (M): N 120.865 120.865 121.810 -0.945 RESID 6 (M): HA 4.508 4.508 4.511 -0.003 RESID 6 (M): CA 55.464 55.464 53.721 1.743 RESID 6 (M): CB 32.690 32.690 31.546 1.145 RESID 6 (M): H 8.376 8.376 8.601 -0.225 RESID 7 (S): N 117.571 117.571 122.388 -4.817 RESID 7 (S): HA 4.447 4.447 4.447 0.000 RESID 7 (S): CA 58.409 58.409 58.443 -0.034 RESID 7 (S): CB 63.762 63.762 62.727 1.035 RESID 7 (S): H 8.383 8.383 8.337 0.046 RESID 8 (V): N 123.292 123.292 125.283 -1.991 RESID 8 (V): HA 4.445 4.445 4.607 -0.162 RESID 8 (V): CA 59.848 59.848 58.613 1.235 RESID 8 (V): CB 32.663 32.663 31.606 1.057 RESID 8 (V): H 8.230 8.230 7.899 0.331 RESID 9 (P): HA 4.479 4.479 4.495 -0.016 RESID 9 (P): CA 63.289 63.289 63.065 0.224 RESID 9 (P): CB 32.259 32.259 32.112 0.147 RESID 10 (T): N 114.464 114.464 113.546 0.918 RESID 10 (T): HA 4.308 4.308 4.334 -0.026 RESID 10 (T): CA 61.922 61.922 62.484 -0.562 RESID 10 (T): CB 69.803 69.803 68.484 1.319 RESID 10 (T): H 8.366 8.366 8.307 0.059 RESID 11 (D): N 122.670 122.670 125.982 -3.312 RESID 11 (D): HA 4.596 4.596 4.650 -0.054 RESID 11 (D): CA 54.476 54.476 54.594 -0.118 RESID 11 (D): CB 41.106 41.106 41.363 -0.257 RESID 11 (D): H 8.405 8.405 8.330 0.075 RESID 12 (G): N 109.721 109.721 110.755 -1.034 RESID 12 (G): CA 45.317 45.317 45.428 -0.111 RESID 12 (G): H 8.417 8.417 8.696 -0.279 RESID 13 (A): N 123.725 123.725 123.572 0.153 RESID 13 (A): HA 4.321 4.321 4.615 -0.294 RESID 13 (A): CA 52.513 52.513 51.260 1.253 RESID 13 (A): CB 19.270 19.270 19.105 0.166 RESID 13 (A): H 8.171 8.171 8.097 0.074 RESID 14 (V): N 119.783 119.783 121.276 -1.493 RESID 14 (V): HA 4.180 4.180 4.554 -0.374 RESID 14 (V): CA 62.268 62.268 61.293 0.975 RESID 14 (V): CB 32.799 32.799 31.003 1.796 RESID 14 (V): H 8.253 8.253 8.248 0.005 RESID 15 (T): N 118.563 118.563 115.795 2.768 RESID 15 (T): HA 4.442 4.442 4.194 0.248 RESID 15 (T): CA 61.689 61.689 63.993 -2.304 RESID 15 (T): CB 69.813 69.813 69.163 0.650 RESID 15 (T): H 8.399 8.399 8.308 0.091 RESID 16 (T): N 116.582 116.582 117.308 -0.726 RESID 16 (T): CA 61.762 61.762 62.779 -1.018 RESID 16 (T): CB 69.914 69.914 69.444 0.470 RESID 16 (T): H 8.265 8.265 7.850 0.415 RESID 18 (Q): HA 4.330 4.330 4.411 -0.081 RESID 18 (Q): CA 55.618 55.618 55.405 0.213 RESID 18 (Q): CB 29.551 29.551 29.095 0.456 RESID 19 (I): N 124.521 124.521 126.816 -2.295 RESID 19 (I): HA 4.391 4.391 4.445 -0.054 RESID 19 (I): CA 58.717 58.717 57.941 0.776 RESID 19 (I): CB 38.465 38.465 38.770 -0.305 RESID 19 (I): H 8.311 8.311 8.199 0.112 RESID 20 (P): HA 4.383 4.383 4.519 -0.136 RESID 20 (P): CA 63.079 63.079 62.963 0.116 RESID 20 (P): CB 32.211 32.211 31.965 0.246 RESID 21 (A): N 125.242 125.242 127.467 -2.225 RESID 21 (A): HA 4.251 4.251 4.331 -0.080 RESID 21 (A): CA 52.951 52.951 52.404 0.547 RESID 21 (A): CB 19.009 19.009 19.719 -0.710 RESID 21 (A): H 8.583 8.583 8.578 0.005 RESID 22 (S): N 114.635 114.635 116.402 -1.767 RESID 22 (S): HA 3.851 3.851 4.452 -0.601 RESID 22 (S): CA 58.460 58.460 58.170 0.290 RESID 22 (S): CB 63.744 63.744 63.378 0.366 RESID 22 (S): H 8.399 8.399 8.121 0.278 RESID 23 (E): N 122.663 122.663 125.763 -3.100 RESID 23 (E): HA 4.313 4.313 4.288 0.025 RESID 23 (E): CA 56.549 56.549 56.526 0.023 RESID 23 (E): CB 29.947 29.947 30.366 -0.419 RESID 23 (E): H 8.488 8.488 8.642 -0.154 RESID 24 (Q): N 120.746 120.746 122.344 -1.598 RESID 24 (Q): CA 56.388 56.388 55.248 1.140 RESID 24 (Q): CB 29.579 29.579 29.883 -0.303 RESID 24 (Q): H 8.327 8.327 8.418 -0.091 RESID 25 (E): CA 56.318 56.318 57.327 -1.009 RESID 25 (E): CB 30.668 30.668 29.828 0.840 RESID 26 (T): N 118.733 118.733 117.721 1.012 RESID 26 (T): HA 4.118 4.118 4.407 -0.289 RESID 26 (T): CA 63.422 63.422 62.275 1.147 RESID 26 (T): CB 69.839 69.839 70.262 -0.423 RESID 26 (T): H 8.368 8.368 8.281 0.087 RESID 27 (L): N 126.160 126.160 122.132 4.028 RESID 27 (L): HA 4.759 4.759 5.095 -0.336 RESID 27 (L): CA 53.926 53.926 53.793 0.133 RESID 27 (L): CB 43.175 43.175 43.879 -0.704 RESID 27 (L): H 8.467 8.467 7.942 0.525 RESID 28 (V): N 117.252 117.252 117.789 -0.537 RESID 28 (V): HA 4.722 4.722 4.589 0.133 RESID 28 (V): CA 59.080 59.080 60.200 -1.121 RESID 28 (V): CB 34.392 34.392 34.223 0.169 RESID 28 (V): H 9.896 9.896 9.219 0.677 RESID 29 (R): N 122.567 122.567 123.842 -1.275 RESID 29 (R): HA 5.218 5.218 5.071 0.147 RESID 29 (R): CA 52.544 52.544 52.898 -0.354 RESID 29 (R): CB 32.751 32.751 30.501 2.250 RESID 29 (R): H 9.111 9.111 8.286 0.825 RESID 32 (P): HA 4.094 4.094 4.170 -0.076 RESID 32 (P): CA 67.170 67.170 65.789 1.381 RESID 32 (P): CB 32.741 32.741 31.556 1.185 RESID 33 (L): N 118.835 118.835 118.006 0.829 RESID 33 (L): HA 4.208 4.208 4.099 0.109 RESID 33 (L): CA 58.299 58.299 57.699 0.600 RESID 33 (L): CB 41.232 41.232 41.485 -0.253 RESID 33 (L): H 8.806 8.806 7.666 1.140 RESID 34 (L): N 119.527 119.527 118.732 0.795 RESID 34 (L): HA 4.055 4.055 3.964 0.091 RESID 34 (L): CA 57.006 57.006 57.643 -0.637 RESID 34 (L): CB 40.439 40.439 41.333 -0.894 RESID 34 (L): H 7.749 7.749 7.700 0.049 RESID 35 (L): N 119.928 119.928 119.363 0.565 RESID 35 (L): HA 3.830 3.830 3.786 0.044 RESID 35 (L): CA 58.219 58.219 58.418 -0.199 RESID 35 (L): CB 41.507 41.507 41.022 0.485 RESID 35 (L): H 8.667 8.667 8.589 0.078 RESID 36 (K): N 118.343 118.343 120.115 -1.772 RESID 36 (K): HA 3.848 3.848 3.988 -0.140 RESID 36 (K): CA 59.677 59.677 59.591 0.086 RESID 36 (K): CB 32.300 32.300 32.056 0.243 RESID 36 (K): H 7.953 7.953 8.056 -0.103 RESID 37 (L): N 121.579 121.579 118.179 3.400 RESID 37 (L): HA 3.706 3.706 3.749 -0.043 RESID 37 (L): CA 59.875 59.875 57.456 2.419 RESID 37 (L): CB 41.170 41.170 40.793 0.377 RESID 37 (L): H 7.523 7.523 7.162 0.361 RESID 38 (L): N 120.817 120.817 120.296 0.521 RESID 38 (L): HA 3.591 3.591 3.804 -0.213 RESID 38 (L): CA 58.117 58.117 58.009 0.108 RESID 38 (L): CB 39.584 39.584 41.310 -1.726 RESID 38 (L): H 8.376 8.376 8.425 -0.049 RESID 39 (K): N 117.615 117.615 117.678 -0.063 RESID 39 (K): HA 4.305 4.305 4.203 0.102 RESID 39 (K): CA 59.290 59.290 57.791 1.499 RESID 39 (K): CB 32.095 32.095 31.625 0.470 RESID 39 (K): H 8.825 8.825 8.579 0.246 RESID 40 (S): N 117.257 117.257 114.980 2.277 RESID 40 (S): HA 4.417 4.417 4.376 0.041 RESID 40 (S): CA 61.764 61.764 61.334 0.430 RESID 40 (S): CB 62.840 62.840 63.599 -0.759 RESID 40 (S): H 7.968 7.968 7.848 0.120 RESID 41 (V): N 112.959 112.959 113.707 -0.748 RESID 41 (V): HA 4.797 4.797 4.456 0.341 RESID 41 (V): CA 60.545 60.545 60.940 -0.395 RESID 41 (V): CB 30.873 30.873 31.000 -0.127 RESID 41 (V): H 7.257 7.257 7.371 -0.114 RESID 42 (G): N 106.007 106.007 107.638 -1.631 RESID 42 (G): CA 45.513 45.513 45.004 0.509 RESID 42 (G): H 7.489 7.489 7.562 -0.073 RESID 43 (A): N 125.114 125.114 122.463 2.651 RESID 43 (A): HA 4.005 4.005 4.204 -0.199 RESID 43 (A): CA 53.438 53.438 51.651 1.786 RESID 43 (A): CB 18.598 18.598 19.149 -0.551 RESID 43 (A): H 7.285 7.285 7.735 -0.450 RESID 44 (Q): N 117.389 117.389 123.812 -6.423 RESID 44 (Q): HA 4.596 4.596 4.259 0.337 RESID 44 (Q): CA 55.699 55.699 57.120 -1.421 RESID 44 (Q): CB 31.343 31.343 29.338 2.005 RESID 44 (Q): H 8.881 8.881 8.606 0.275 RESID 45 (K): N 117.973 117.973 119.342 -1.369 RESID 45 (K): HA 4.712 4.712 4.421 0.291 RESID 45 (K): CA 55.501 55.501 55.086 0.416 RESID 45 (K): CB 35.143 35.143 33.919 1.224 RESID 45 (K): H 7.383 7.383 7.921 -0.538 RESID 46 (D): HA 4.980 4.980 4.770 0.210 RESID 46 (D): CA 55.167 55.167 54.850 0.317 RESID 46 (D): CB 42.182 42.182 42.117 0.065 RESID 47 (T): N 109.235 109.235 109.799 -0.564 RESID 47 (T): HA 5.025 5.025 4.934 0.091 RESID 47 (T): CA 59.584 59.584 60.052 -0.468 RESID 47 (T): CB 71.849 71.849 71.161 0.688 RESID 47 (T): H 6.966 6.966 7.133 -0.167 RESID 48 (Y): N 117.638 117.638 121.573 -3.935 RESID 48 (Y): HA 4.924 4.924 4.884 0.040 RESID 48 (Y): CA 57.810 57.810 57.346 0.464 RESID 48 (Y): CB 46.248 46.248 43.147 3.101 RESID 48 (Y): H 8.635 8.635 8.053 0.582 RESID 49 (T): N 111.656 111.656 111.774 -0.118 RESID 49 (T): HA 5.112 5.112 5.205 -0.093 RESID 49 (T): CA 60.730 60.730 59.527 1.203 RESID 49 (T): CB 70.803 70.803 70.650 0.153 RESID 49 (T): H 9.277 9.277 9.602 -0.325 RESID 50 (M): N 121.950 121.950 120.860 1.090 RESID 50 (M): HA 4.481 4.481 3.981 0.500 RESID 50 (M): CA 57.190 57.190 60.701 -3.511 RESID 50 (M): CB 29.949 29.949 32.060 -2.111 RESID 50 (M): H 9.554 9.554 8.978 0.576 RESID 51 (K): N 118.032 118.032 118.136 -0.104 RESID 51 (K): HA 3.965 3.965 3.675 0.290 RESID 51 (K): CA 60.249 60.249 59.195 1.054 RESID 51 (K): CB 32.595 32.595 31.433 1.162 RESID 51 (K): H 8.478 8.478 8.357 0.121 RESID 52 (E): N 120.286 120.286 118.215 2.071 RESID 52 (E): CA 59.621 59.621 58.925 0.696 RESID 52 (E): CB 31.733 31.733 29.744 1.989 RESID 52 (E): H 8.047 8.047 7.579 0.468 RESID 53 (V): N 119.733 119.733 120.785 -1.052 RESID 53 (V): HA 3.388 3.388 3.731 -0.343 RESID 53 (V): CA 68.130 68.130 65.956 2.174 RESID 53 (V): CB 31.205 31.205 31.039 0.166 RESID 53 (V): H 8.383 8.383 7.445 0.938 RESID 54 (L): N 117.367 117.367 120.595 -3.228 RESID 54 (L): CA 58.490 58.490 58.382 0.108 RESID 54 (L): CB 41.216 41.216 40.757 0.459 RESID 54 (L): H 8.612 8.612 7.975 0.637 RESID 55 (F): N 122.765 122.765 116.480 6.285 RESID 55 (F): HA 4.433 4.433 4.067 0.366 RESID 55 (F): CA 61.653 61.653 60.353 1.300 RESID 55 (F): CB 38.700 38.700 37.654 1.046 RESID 55 (F): H 8.427 8.427 7.420 1.007 RESID 56 (Y): N 119.383 119.383 117.076 2.307 RESID 56 (Y): HA 3.942 3.942 4.268 -0.326 RESID 56 (Y): CA 62.948 62.948 61.911 1.037 RESID 56 (Y): CB 38.727 38.727 38.340 0.387 RESID 56 (Y): H 8.628 8.628 8.576 0.052 RESID 57 (L): N 120.850 120.850 120.438 0.412 RESID 57 (L): HA 3.944 3.944 4.095 -0.151 RESID 57 (L): CA 58.326 58.326 57.492 0.834 RESID 57 (L): CB 42.771 42.771 41.883 0.888 RESID 57 (L): H 8.866 8.866 8.908 -0.042 RESID 58 (G): N 106.768 106.768 105.869 0.899 RESID 58 (G): CA 46.351 46.351 47.027 -0.676 RESID 58 (G): H 8.354 8.354 7.907 0.447 RESID 59 (Q): N 119.028 119.028 121.766 -2.738 RESID 59 (Q): HA 3.854 3.854 4.052 -0.198 RESID 59 (Q): CA 58.288 58.288 58.587 -0.299 RESID 59 (Q): CB 28.461 28.461 28.014 0.447 RESID 59 (Q): H 7.668 7.668 7.653 0.015 RESID 60 (Y): N 123.972 123.972 121.659 2.313 RESID 60 (Y): CA 62.800 62.800 62.213 0.587 RESID 60 (Y): CB 38.530 38.530 38.466 0.064 RESID 60 (Y): H 8.652 8.652 7.907 0.745 RESID 61 (I): N 118.923 118.923 118.570 0.353 RESID 61 (I): HA 3.070 3.070 3.675 -0.605 RESID 61 (I): CA 65.899 65.899 65.435 0.464 RESID 61 (I): CB 37.826 37.826 38.080 -0.254 RESID 61 (I): H 8.033 8.033 7.898 0.135 RESID 62 (M): N 116.136 116.136 120.438 -4.302 RESID 62 (M): HA 3.961 3.961 4.091 -0.130 RESID 62 (M): CA 59.671 59.671 59.517 0.155 RESID 62 (M): CB 33.546 33.546 32.858 0.688 RESID 62 (M): H 8.188 8.188 7.814 0.374 RESID 63 (T): N 115.445 115.445 113.497 1.948 RESID 63 (T): HA 3.947 3.947 4.069 -0.122 RESID 63 (T): CA 66.131 66.131 65.302 0.829 RESID 63 (T): CB 69.288 69.288 68.929 0.359 RESID 63 (T): H 8.561 8.561 8.436 0.125 RESID 64 (K): N 118.359 118.359 118.564 -0.205 RESID 64 (K): HA 3.995 3.995 4.262 -0.267 RESID 64 (K): CA 56.222 56.222 55.736 0.486 RESID 64 (K): CB 31.144 31.144 32.902 -1.758 RESID 64 (K): H 7.566 7.566 7.418 0.148 RESID 65 (R): N 117.228 117.228 116.063 1.165 RESID 65 (R): HA 3.272 3.272 4.131 -0.859 RESID 65 (R): CA 56.344 56.344 56.577 -0.233 RESID 65 (R): CB 26.420 26.420 27.127 -0.707 RESID 65 (R): H 7.495 7.495 7.641 -0.146 RESID 66 (L): N 113.387 113.387 117.673 -4.286 RESID 66 (L): HA 4.225 4.225 4.504 -0.279 RESID 66 (L): CA 55.221 55.221 54.679 0.541 RESID 66 (L): CB 41.930 41.930 42.200 -0.271 RESID 66 (L): H 7.446 7.446 8.703 -1.257 RESID 67 (Y): N 112.524 112.524 119.359 -6.835 RESID 67 (Y): HA 5.199 5.199 4.351 0.848 RESID 67 (Y): CA 53.662 53.662 58.084 -4.422 RESID 67 (Y): CB 39.181 39.181 41.075 -1.893 RESID 67 (Y): H 6.193 6.193 7.545 -1.352 RESID 68 (D): N 123.815 123.815 120.666 3.149 RESID 68 (D): HA 4.418 4.418 4.971 -0.553 RESID 68 (D): CA 54.174 54.174 53.732 0.442 RESID 68 (D): CB 42.901 42.901 42.714 0.188 RESID 68 (D): H 8.656 8.656 8.160 0.496 RESID 69 (E): N 124.512 124.512 122.673 1.839 RESID 69 (E): HA 4.014 4.014 4.178 -0.164 RESID 69 (E): CA 59.606 59.606 58.616 0.990 RESID 69 (E): CB 30.122 30.122 29.769 0.353 RESID 69 (E): H 8.695 8.695 8.701 -0.006 RESID 70 (K): N 115.928 115.928 115.496 0.432 RESID 70 (K): HA 4.471 4.471 4.446 0.025 RESID 70 (K): CA 57.113 57.113 56.719 0.394 RESID 70 (K): CB 33.430 33.430 33.968 -0.538 RESID 70 (K): H 8.233 8.233 8.785 -0.552 RESID 71 (Q): N 122.137 122.137 120.803 1.334 RESID 71 (Q): HA 4.709 4.709 4.371 0.338 RESID 71 (Q): CA 53.981 53.981 55.053 -1.072 RESID 71 (Q): CB 29.264 29.264 29.617 -0.353 RESID 71 (Q): H 8.479 8.479 8.753 -0.274 RESID 72 (Q): N 118.771 118.771 122.733 -3.962 RESID 72 (Q): HA 4.712 4.712 4.232 0.480 RESID 72 (Q): CA 59.553 59.553 57.578 1.975 RESID 72 (Q): CB 26.431 26.431 29.339 -2.908 RESID 72 (Q): H 8.470 8.470 8.796 -0.326 RESID 73 (H): N 107.762 107.762 111.033 -3.271 RESID 73 (H): HA 4.591 4.591 4.776 -0.185 RESID 73 (H): CA 55.568 55.568 54.710 0.858 RESID 73 (H): CB 31.140 31.140 30.330 0.810 RESID 73 (H): H 7.580 7.580 7.730 -0.150 RESID 74 (I): N 123.627 123.627 121.721 1.906 RESID 74 (I): HA 4.065 4.065 3.997 0.068 RESID 74 (I): CA 60.355 60.355 59.018 1.337 RESID 74 (I): CB 36.969 36.969 37.161 -0.192 RESID 74 (I): H 7.997 7.997 7.108 0.889 RESID 75 (V): N 125.536 125.536 125.092 0.444 RESID 75 (V): HA 3.677 3.677 3.247 0.430 RESID 75 (V): CA 60.825 60.825 60.311 0.514 RESID 75 (V): CB 32.335 32.335 32.153 0.182 RESID 75 (V): H 8.317 8.317 8.215 0.102 RESID 76 (Y): N 125.565 125.565 124.042 1.523 RESID 76 (Y): HA 4.651 4.651 4.672 -0.021 RESID 76 (Y): CA 61.439 61.439 60.095 1.344 RESID 76 (Y): CB 38.643 38.643 40.205 -1.562 RESID 76 (Y): H 8.286 8.286 8.857 -0.571 RESID 77 (C): N 116.918 116.918 116.337 0.581 RESID 77 (C): HA 4.792 4.792 4.079 0.713 RESID 77 (C): CA 56.171 56.171 59.754 -3.583 RESID 77 (C): CB 29.070 29.070 26.561 2.509 RESID 77 (C): H 8.469 8.469 8.394 0.075 RESID 78 (S): N 116.190 116.190 115.713 0.477 RESID 78 (S): HA 4.350 4.350 4.353 -0.003 RESID 78 (S): CA 59.984 59.984 60.917 -0.933 RESID 78 (S): CB 63.259 63.259 63.211 0.048 RESID 78 (S): H 7.806 7.806 8.754 -0.948 RESID 79 (N): HA 4.633 4.633 4.752 -0.119 RESID 79 (N): CA 53.536 53.536 53.705 -0.169 RESID 79 (N): CB 37.889 37.889 39.115 -1.226 RESID 80 (D): N 118.119 118.119 117.058 1.061 RESID 80 (D): HA 4.865 4.865 4.734 0.131 RESID 80 (D): CA 53.262 53.262 52.568 0.694 RESID 80 (D): CB 47.111 47.111 43.103 4.008 RESID 80 (D): H 7.695 7.695 7.592 0.103 RESID 81 (L): N 129.630 129.630 121.727 7.903 RESID 81 (L): HA 4.229 4.229 4.543 -0.314 RESID 81 (L): CA 58.210 58.210 56.795 1.415 RESID 81 (L): CB 42.285 42.285 42.267 0.018 RESID 81 (L): H 8.583 8.583 8.426 0.157 RESID 82 (L): N 118.377 118.377 119.541 -1.164 RESID 82 (L): HA 3.678 3.678 4.075 -0.397 RESID 82 (L): CA 58.055 58.055 58.528 -0.472 RESID 82 (L): CB 42.490 42.490 40.688 1.802 RESID 82 (L): H 9.935 9.935 9.147 0.788 RESID 83 (G): N 106.970 106.970 106.244 0.726 RESID 83 (G): CA 47.928 47.928 46.950 0.978 RESID 83 (G): H 7.852 7.852 8.237 -0.385 RESID 84 (D): N 123.256 123.256 122.581 0.675 RESID 84 (D): HA 4.425 4.425 4.618 -0.193 RESID 84 (D): CA 56.925 56.925 56.775 0.150 RESID 84 (D): CB 40.098 40.098 41.089 -0.991 RESID 84 (D): H 7.606 7.606 7.998 -0.392 RESID 85 (L): N 118.775 118.775 118.614 0.161 RESID 85 (L): HA 4.147 4.147 4.051 0.096 RESID 85 (L): CA 57.252 57.252 57.639 -0.387 RESID 85 (L): CB 41.605 41.605 41.808 -0.203 RESID 85 (L): H 8.039 8.039 8.372 -0.333 RESID 86 (F): N 117.692 117.692 116.590 1.102 RESID 86 (F): HA 4.533 4.533 4.295 0.238 RESID 86 (F): CA 56.831 56.831 58.735 -1.904 RESID 86 (F): CB 38.187 38.187 39.853 -1.666 RESID 86 (F): H 8.685 8.685 7.569 1.116 RESID 87 (G): N 108.119 108.119 107.036 1.083 RESID 87 (G): CA 46.403 46.403 45.105 1.298 RESID 87 (G): H 8.341 8.341 7.349 0.992 RESID 88 (V): N 108.539 108.539 114.984 -6.445 RESID 88 (V): HA 5.014 5.014 4.814 0.200 RESID 88 (V): CA 57.074 57.074 58.476 -1.402 RESID 88 (V): CB 34.907 34.907 33.532 1.375 RESID 88 (V): H 7.151 7.151 7.688 -0.537 RESID 89 (P): HA 4.490 4.490 4.677 -0.187 RESID 89 (P): CA 63.290 63.290 63.962 -0.672 RESID 89 (P): CB 32.126 32.126 32.582 -0.456 RESID 90 (S): N 111.503 111.503 110.029 1.474 RESID 90 (S): HA 5.449 5.449 5.645 -0.196 RESID 90 (S): CA 56.830 56.830 56.570 0.260 RESID 90 (S): CB 65.061 65.061 66.083 -1.022 RESID 90 (S): H 7.340 7.340 7.528 -0.188 RESID 91 (F): N 114.715 114.715 114.636 0.079 RESID 91 (F): HA 4.903 4.903 4.854 0.049 RESID 91 (F): CA 56.704 56.704 56.998 -0.294 RESID 91 (F): CB 40.454 40.454 41.302 -0.848 RESID 91 (F): H 8.490 8.490 8.558 -0.068 RESID 92 (S): N 112.135 112.135 117.459 -5.324 RESID 92 (S): HA 5.815 5.815 5.132 0.683 RESID 92 (S): CA 53.850 53.850 56.388 -2.538 RESID 92 (S): CB 64.337 64.337 65.203 -0.866 RESID 92 (S): H 8.746 8.746 8.565 0.181 RESID 93 (V): N 128.542 128.542 121.365 7.177 RESID 93 (V): HA 4.069 4.069 3.997 0.072 RESID 93 (V): CA 64.409 64.409 64.764 -0.355 RESID 93 (V): CB 32.670 32.670 31.427 1.243 RESID 93 (V): H 10.537 10.537 8.100 2.437 RESID 94 (K): N 113.211 113.211 117.879 -4.668 RESID 94 (K): HA 4.156 4.156 3.942 0.214 RESID 94 (K): CA 57.434 57.434 56.850 0.584 RESID 94 (K): CB 32.351 32.351 31.972 0.379 RESID 94 (K): H 8.006 8.006 8.181 -0.175 RESID 95 (E): N 120.897 120.897 120.394 0.503 RESID 95 (E): HA 4.541 4.541 4.290 0.251 RESID 95 (E): CA 54.536 54.536 55.128 -0.592 RESID 95 (E): CB 27.570 27.570 27.736 -0.166 RESID 95 (E): H 7.610 7.610 7.585 0.025 RESID 96 (H): N 120.577 120.577 121.163 -0.586 RESID 96 (H): CA 59.300 59.300 59.500 -0.200 RESID 96 (H): CB 31.294 31.294 29.932 1.362 RESID 96 (H): H 7.573 7.573 7.501 0.072 RESID 97 (R): HA 4.041 4.041 3.848 0.193 RESID 97 (R): CA 59.364 59.364 59.794 -0.430 RESID 97 (R): CB 28.976 28.976 29.776 -0.800 RESID 98 (K): N 119.203 119.203 120.546 -1.343 RESID 98 (K): HA 4.024 4.024 4.308 -0.284 RESID 98 (K): CA 59.445 59.445 58.614 0.831 RESID 98 (K): CB 32.440 32.440 31.802 0.638 RESID 98 (K): H 7.564 7.564 7.325 0.239 RESID 99 (I): N 119.815 119.815 120.877 -1.062 RESID 99 (I): HA 3.158 3.158 3.529 -0.371 RESID 99 (I): CA 65.558 65.558 62.867 2.691 RESID 99 (I): CB 37.203 37.203 36.638 0.565 RESID 99 (I): H 7.534 7.534 7.312 0.222 RESID 100 (Y): N 117.378 117.378 117.527 -0.149 RESID 100 (Y): HA 3.844 3.844 4.258 -0.414 RESID 100 (Y): CA 62.399 62.399 59.561 2.838 RESID 100 (Y): CB 36.968 36.968 37.302 -0.334 RESID 100 (Y): H 7.822 7.822 7.597 0.225 RESID 101 (T): N 114.634 114.634 113.162 1.472 RESID 101 (T): HA 3.897 3.897 4.344 -0.447 RESID 101 (T): CA 67.236 67.236 65.418 1.818 RESID 101 (T): CB 68.781 68.781 68.581 0.200 RESID 101 (T): H 8.150 8.150 8.487 -0.337 RESID 102 (M): N 120.935 120.935 121.840 -0.905 RESID 102 (M): HA 3.692 3.692 4.235 -0.543 RESID 102 (M): CA 59.971 59.971 58.740 1.231 RESID 102 (M): CB 30.449 30.449 32.142 -1.693 RESID 102 (M): H 7.741 7.741 7.602 0.139 RESID 103 (I): N 119.603 119.603 116.991 2.612 RESID 103 (I): HA 3.405 3.405 3.889 -0.484 RESID 103 (I): CA 66.696 66.696 63.933 2.763 RESID 103 (I): CB 37.731 37.731 38.551 -0.820 RESID 103 (I): H 7.924 7.924 7.424 0.500 RESID 104 (Y): N 119.183 119.183 121.303 -2.120 RESID 104 (Y): HA 4.143 4.143 4.161 -0.018 RESID 104 (Y): CA 61.474 61.474 61.386 0.088 RESID 104 (Y): CB 37.360 37.360 38.234 -0.874 RESID 104 (Y): H 8.863 8.863 8.716 0.147 RESID 105 (R): N 116.526 116.526 118.739 -2.213 RESID 105 (R): HA 4.347 4.347 3.638 0.709 RESID 105 (R): CA 58.366 58.366 58.531 -0.165 RESID 105 (R): CB 30.345 30.345 30.148 0.197 RESID 105 (R): H 7.540 7.540 8.367 -0.827 RESID 106 (N): N 117.310 117.310 116.067 1.243 RESID 106 (N): HA 4.828 4.828 4.918 -0.090 RESID 106 (N): CA 54.375 54.375 52.892 1.483 RESID 106 (N): CB 41.987 41.987 41.050 0.937 RESID 106 (N): H 8.369 8.369 7.943 0.426 RESID 107 (L): N 118.221 118.221 116.973 1.248 RESID 107 (L): HA 4.998 4.998 5.346 -0.348 RESID 107 (L): CA 53.585 53.585 53.406 0.179 RESID 107 (L): CB 43.653 43.653 45.599 -1.946 RESID 107 (L): H 7.295 7.295 7.359 -0.064 RESID 108 (V): N 122.315 122.315 118.117 4.198 RESID 108 (V): HA 3.973 3.973 4.536 -0.563 RESID 108 (V): CA 63.403 63.403 61.017 2.386 RESID 108 (V): CB 32.361 32.361 32.855 -0.494 RESID 108 (V): H 9.067 9.067 8.909 0.158 N HA C CA CB H RESID 5 (N): 1.216 -0.225 ----- 1.035 -2.041 0.564 RESID 6 (M): -0.945 -0.003 ----- 1.743 1.145 -0.225 RESID 7 (S): -4.817 0.000 ----- -0.034 1.035 0.046 RESID 8 (V): -1.991 -0.162 ----- 1.235 1.057 0.331 RESID 9 (P): ----- -0.016 ----- 0.224 0.147 ----- RESID 10 (T): 0.918 -0.026 ----- -0.562 1.319 0.059 RESID 11 (D): -3.312 -0.054 ----- -0.118 -0.257 0.075 RESID 12 (G): -1.034 ----- ----- -0.111 ----- -0.279 RESID 13 (A): 0.153 -0.294 ----- 1.253 0.166 0.074 RESID 14 (V): -1.493 -0.374 ----- 0.975 1.796 0.005 RESID 15 (T): 2.768 0.248 ----- -2.304 0.650 0.091 RESID 16 (T): -0.726 ----- ----- -1.018 0.470 0.415 RESID 18 (Q): ----- -0.081 ----- 0.213 0.456 ----- RESID 19 (I): -2.295 -0.054 ----- 0.776 -0.305 0.112 RESID 20 (P): ----- -0.136 ----- 0.116 0.246 ----- RESID 21 (A): -2.225 -0.080 ----- 0.547 -0.710 0.005 RESID 22 (S): -1.767 -0.601 ----- 0.290 0.366 0.278 RESID 23 (E): -3.100 0.025 ----- 0.023 -0.419 -0.154 RESID 24 (Q): -1.598 ----- ----- 1.140 -0.303 -0.091 RESID 25 (E): ----- ----- ----- -1.009 0.840 ----- RESID 26 (T): 1.012 -0.289 ----- 1.147 -0.423 0.087 RESID 27 (L): 4.028 -0.336 ----- 0.133 -0.704 0.525 RESID 28 (V): -0.537 0.133 ----- -1.121 0.169 0.677 RESID 29 (R): -1.275 0.147 ----- -0.354 2.250 0.825 RESID 32 (P): ----- -0.076 ----- 1.381 1.185 ----- RESID 33 (L): 0.829 0.109 ----- 0.600 -0.253 1.140 RESID 34 (L): 0.795 0.091 ----- -0.637 -0.894 0.049 RESID 35 (L): 0.565 0.044 ----- -0.199 0.485 0.078 RESID 36 (K): -1.772 -0.140 ----- 0.086 0.243 -0.103 RESID 37 (L): 3.400 -0.043 ----- 2.419 0.377 0.361 RESID 38 (L): 0.521 -0.213 ----- 0.108 -1.726 -0.049 RESID 39 (K): -0.063 0.102 ----- 1.499 0.470 0.246 RESID 40 (S): 2.277 0.041 ----- 0.430 -0.759 0.120 RESID 41 (V): -0.748 0.341 ----- -0.395 -0.127 -0.114 RESID 42 (G): -1.631 ----- ----- 0.509 ----- -0.073 RESID 43 (A): 2.651 -0.199 ----- 1.786 -0.551 -0.450 RESID 44 (Q): -6.423 0.337 ----- -1.421 2.005 0.275 RESID 45 (K): -1.369 0.291 ----- 0.416 1.224 -0.538 RESID 46 (D): ----- 0.210 ----- 0.317 0.065 ----- RESID 47 (T): -0.564 0.091 ----- -0.468 0.688 -0.167 RESID 48 (Y): -3.935 0.040 ----- 0.464 3.101 0.582 RESID 49 (T): -0.118 -0.093 ----- 1.203 0.153 -0.325 RESID 50 (M): 1.090 0.500 ----- -3.511 -2.111 0.576 RESID 51 (K): -0.104 0.290 ----- 1.054 1.162 0.121 RESID 52 (E): 2.071 ----- ----- 0.696 1.989 0.468 RESID 53 (V): -1.052 -0.343 ----- 2.174 0.166 0.938 RESID 54 (L): -3.228 ----- ----- 0.108 0.459 0.637 RESID 55 (F): 6.285 0.366 ----- 1.300 1.046 1.007 RESID 56 (Y): 2.307 -0.326 ----- 1.037 0.387 0.052 RESID 57 (L): 0.412 -0.151 ----- 0.834 0.888 -0.042 RESID 58 (G): 0.899 ----- ----- -0.676 ----- 0.447 RESID 59 (Q): -2.738 -0.198 ----- -0.299 0.447 0.015 RESID 60 (Y): 2.313 ----- ----- 0.587 0.064 0.745 RESID 61 (I): 0.353 -0.605 ----- 0.464 -0.254 0.135 RESID 62 (M): -4.302 -0.130 ----- 0.155 0.688 0.374 RESID 63 (T): 1.948 -0.122 ----- 0.829 0.359 0.125 RESID 64 (K): -0.205 -0.267 ----- 0.486 -1.758 0.148 RESID 65 (R): 1.165 -0.859 ----- -0.233 -0.707 -0.146 RESID 66 (L): -4.286 -0.279 ----- 0.541 -0.271 -1.257 RESID 67 (Y): -6.835 0.848 ----- -4.422 -1.893 -1.352 RESID 68 (D): 3.149 -0.553 ----- 0.442 0.188 0.496 RESID 69 (E): 1.839 -0.164 ----- 0.990 0.353 -0.006 RESID 70 (K): 0.432 0.025 ----- 0.394 -0.538 -0.552 RESID 71 (Q): 1.334 0.338 ----- -1.072 -0.353 -0.274 RESID 72 (Q): -3.962 0.480 ----- 1.975 -2.908 -0.326 RESID 73 (H): -3.271 -0.185 ----- 0.858 0.810 -0.150 RESID 74 (I): 1.906 0.068 ----- 1.337 -0.192 0.889 RESID 75 (V): 0.444 0.430 ----- 0.514 0.182 0.102 RESID 76 (Y): 1.523 -0.021 ----- 1.344 -1.562 -0.571 RESID 77 (C): 0.581 0.713 ----- -3.583 2.509 0.075 RESID 78 (S): 0.477 -0.003 ----- -0.933 0.048 -0.948 RESID 79 (N): ----- -0.119 ----- -0.169 -1.226 ----- RESID 80 (D): 1.061 0.131 ----- 0.694 4.008 0.103 RESID 81 (L): 7.903 -0.314 ----- 1.415 0.018 0.157 RESID 82 (L): -1.164 -0.397 ----- -0.472 1.802 0.788 RESID 83 (G): 0.726 ----- ----- 0.978 ----- -0.385 RESID 84 (D): 0.675 -0.193 ----- 0.150 -0.991 -0.392 RESID 85 (L): 0.161 0.096 ----- -0.387 -0.203 -0.333 RESID 86 (F): 1.102 0.238 ----- -1.904 -1.666 1.116 RESID 87 (G): 1.083 ----- ----- 1.298 ----- 0.992 RESID 88 (V): -6.445 0.200 ----- -1.402 1.375 -0.537 RESID 89 (P): ----- -0.187 ----- -0.672 -0.456 ----- RESID 90 (S): 1.474 -0.196 ----- 0.260 -1.022 -0.188 RESID 91 (F): 0.079 0.049 ----- -0.294 -0.848 -0.068 RESID 92 (S): -5.324 0.683 ----- -2.538 -0.866 0.181 RESID 93 (V): 7.177 0.072 ----- -0.355 1.243 2.437 RESID 94 (K): -4.668 0.214 ----- 0.584 0.379 -0.175 RESID 95 (E): 0.503 0.251 ----- -0.592 -0.166 0.025 RESID 96 (H): -0.586 ----- ----- -0.200 1.362 0.072 RESID 97 (R): ----- 0.193 ----- -0.430 -0.800 ----- RESID 98 (K): -1.343 -0.284 ----- 0.831 0.638 0.239 RESID 99 (I): -1.062 -0.371 ----- 2.691 0.565 0.222 RESID 100 (Y): -0.149 -0.414 ----- 2.838 -0.334 0.225 RESID 101 (T): 1.472 -0.447 ----- 1.818 0.200 -0.337 RESID 102 (M): -0.905 -0.543 ----- 1.231 -1.693 0.139 RESID 103 (I): 2.612 -0.484 ----- 2.763 -0.820 0.500 RESID 104 (Y): -2.120 -0.018 ----- 0.088 -0.874 0.147 RESID 105 (R): -2.213 0.709 ----- -0.165 0.197 -0.827 RESID 106 (N): 1.243 -0.090 ----- 1.483 0.937 0.426 RESID 107 (L): 1.248 -0.348 ----- 0.179 -1.946 -0.064 RESID 108 (V): 4.198 -0.563 ----- 2.386 -0.494 0.158 DATA CS_STAT_INFO N RMS: 2.676 ppm Count: 92 Average Difference: 0.167 +/- 2.685 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 100 Average Difference: 0.022 +/- 0.347 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: 1.279 ppm Count: 102 Average Difference: -0.257 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.139 ppm Count: 97 Average Difference: -0.108 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 92 Average Difference: -0.117 +/- 0.521 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.418 -0.118 RESID 4 (T): CA 61.960 61.960 61.809 0.151 RESID 4 (T): CB 69.667 69.667 69.864 -0.197 RESID 5 (N): N 120.955 120.955 124.110 -3.155 RESID 5 (N): HA 4.703 4.703 5.224 -0.521 RESID 5 (N): CA 53.451 53.451 53.075 0.376 RESID 5 (N): CB 38.633 38.633 39.577 -0.944 RESID 5 (N): H 8.547 8.547 8.800 -0.253 RESID 6 (M): N 120.865 120.865 123.254 -2.389 RESID 6 (M): HA 4.508 4.508 4.762 -0.254 RESID 6 (M): CA 55.464 55.464 55.195 0.269 RESID 6 (M): CB 32.690 32.690 32.992 -0.302 RESID 6 (M): H 8.376 8.376 8.689 -0.313 RESID 7 (S): N 117.571 117.571 112.733 4.838 RESID 7 (S): HA 4.447 4.447 4.479 -0.032 RESID 7 (S): CA 58.409 58.409 58.631 -0.222 RESID 7 (S): CB 63.762 63.762 63.809 -0.047 RESID 7 (S): H 8.383 8.383 8.126 0.257 RESID 8 (V): N 123.292 123.292 117.453 5.839 RESID 8 (V): HA 4.445 4.445 4.580 -0.135 RESID 8 (V): CA 59.848 59.848 58.675 1.173 RESID 8 (V): CB 32.663 32.663 33.614 -0.951 RESID 8 (V): H 8.230 8.230 7.501 0.729 RESID 9 (P): HA 4.479 4.479 4.707 -0.228 RESID 9 (P): CA 63.289 63.289 63.248 0.041 RESID 9 (P): CB 32.259 32.259 31.557 0.702 RESID 10 (T): N 114.464 114.464 120.927 -6.463 RESID 10 (T): HA 4.308 4.308 4.291 0.017 RESID 10 (T): CA 61.922 61.922 62.832 -0.910 RESID 10 (T): CB 69.803 69.803 69.494 0.309 RESID 10 (T): H 8.366 8.366 8.723 -0.357 RESID 11 (D): N 122.670 122.670 126.460 -3.790 RESID 11 (D): HA 4.596 4.596 4.718 -0.122 RESID 11 (D): CA 54.476 54.476 54.263 0.213 RESID 11 (D): CB 41.106 41.106 41.796 -0.690 RESID 11 (D): H 8.405 8.405 8.571 -0.166 RESID 12 (G): N 109.721 109.721 111.793 -2.072 RESID 12 (G): CA 45.317 45.317 44.848 0.469 RESID 12 (G): H 8.417 8.417 8.753 -0.336 RESID 13 (A): N 123.725 123.725 124.187 -0.462 RESID 13 (A): HA 4.321 4.321 4.586 -0.265 RESID 13 (A): CA 52.513 52.513 50.882 1.631 RESID 13 (A): CB 19.270 19.270 20.786 -1.516 RESID 13 (A): H 8.171 8.171 7.549 0.622 RESID 14 (V): N 119.783 119.783 119.171 0.612 RESID 14 (V): HA 4.180 4.180 4.095 0.085 RESID 14 (V): CA 62.268 62.268 62.885 -0.617 RESID 14 (V): CB 32.799 32.799 31.149 1.650 RESID 14 (V): H 8.253 8.253 8.294 -0.041 RESID 15 (T): N 118.563 118.563 116.074 2.489 RESID 15 (T): HA 4.442 4.442 4.712 -0.270 RESID 15 (T): CA 61.689 61.689 60.963 0.726 RESID 15 (T): CB 69.813 69.813 69.609 0.204 RESID 15 (T): H 8.399 8.399 8.216 0.183 RESID 16 (T): N 116.582 116.582 113.848 2.734 RESID 16 (T): CA 61.762 61.762 63.684 -1.922 RESID 16 (T): CB 69.914 69.914 69.090 0.824 RESID 16 (T): H 8.265 8.265 7.835 0.430 RESID 18 (Q): HA 4.330 4.330 4.419 -0.089 RESID 18 (Q): CA 55.618 55.618 55.702 -0.084 RESID 18 (Q): CB 29.551 29.551 29.311 0.240 RESID 19 (I): N 124.521 124.521 126.272 -1.751 RESID 19 (I): HA 4.391 4.391 4.217 0.174 RESID 19 (I): CA 58.717 58.717 59.129 -0.412 RESID 19 (I): CB 38.465 38.465 37.847 0.618 RESID 19 (I): H 8.311 8.311 8.422 -0.111 RESID 20 (P): HA 4.383 4.383 4.447 -0.064 RESID 20 (P): CA 63.079 63.079 62.719 0.360 RESID 20 (P): CB 32.211 32.211 32.057 0.154 RESID 21 (A): N 125.242 125.242 126.578 -1.336 RESID 21 (A): HA 4.251 4.251 4.341 -0.090 RESID 21 (A): CA 52.951 52.951 51.923 1.028 RESID 21 (A): CB 19.009 19.009 18.834 0.175 RESID 21 (A): H 8.583 8.583 8.303 0.280 RESID 22 (S): N 114.635 114.635 119.170 -4.535 RESID 22 (S): HA 3.851 3.851 4.344 -0.493 RESID 22 (S): CA 58.460 58.460 59.809 -1.349 RESID 22 (S): CB 63.744 63.744 63.691 0.053 RESID 22 (S): H 8.399 8.399 8.772 -0.373 RESID 23 (E): N 122.663 122.663 120.387 2.276 RESID 23 (E): HA 4.313 4.313 4.490 -0.177 RESID 23 (E): CA 56.549 56.549 55.990 0.559 RESID 23 (E): CB 29.947 29.947 30.420 -0.473 RESID 23 (E): H 8.488 8.488 8.064 0.424 RESID 24 (Q): N 120.746 120.746 122.169 -1.423 RESID 24 (Q): CA 56.388 56.388 55.736 0.652 RESID 24 (Q): CB 29.579 29.579 29.738 -0.159 RESID 24 (Q): H 8.327 8.327 8.447 -0.120 RESID 25 (E): CA 56.318 56.318 56.935 -0.617 RESID 25 (E): CB 30.668 30.668 29.889 0.779 RESID 26 (T): N 118.733 118.733 118.594 0.139 RESID 26 (T): HA 4.118 4.118 4.197 -0.079 RESID 26 (T): CA 63.422 63.422 63.614 -0.192 RESID 26 (T): CB 69.839 69.839 69.233 0.606 RESID 26 (T): H 8.368 8.368 8.271 0.097 RESID 27 (L): N 126.160 126.160 128.644 -2.484 RESID 27 (L): HA 4.759 4.759 4.704 0.055 RESID 27 (L): CA 53.926 53.926 54.694 -0.768 RESID 27 (L): CB 43.175 43.175 42.226 0.949 RESID 27 (L): H 8.467 8.467 8.498 -0.031 RESID 28 (V): N 117.252 117.252 117.615 -0.363 RESID 28 (V): HA 4.722 4.722 4.691 0.031 RESID 28 (V): CA 59.080 59.080 59.171 -0.091 RESID 28 (V): CB 34.392 34.392 35.038 -0.646 RESID 28 (V): H 9.896 9.896 9.111 0.785 RESID 29 (R): N 122.567 122.567 121.893 0.674 RESID 29 (R): HA 5.218 5.218 4.954 0.264 RESID 29 (R): CA 52.544 52.544 52.788 -0.244 RESID 29 (R): CB 32.751 32.751 31.244 1.508 RESID 29 (R): H 9.111 9.111 8.223 0.888 RESID 32 (P): HA 4.094 4.094 4.202 -0.108 RESID 32 (P): CA 67.170 67.170 65.768 1.402 RESID 32 (P): CB 32.741 32.741 31.554 1.187 RESID 33 (L): N 118.835 118.835 116.745 2.090 RESID 33 (L): HA 4.208 4.208 4.079 0.129 RESID 33 (L): CA 58.299 58.299 57.663 0.637 RESID 33 (L): CB 41.232 41.232 41.437 -0.205 RESID 33 (L): H 8.806 8.806 7.970 0.836 RESID 34 (L): N 119.527 119.527 119.202 0.325 RESID 34 (L): HA 4.055 4.055 4.048 0.007 RESID 34 (L): CA 57.006 57.006 57.651 -0.645 RESID 34 (L): CB 40.439 40.439 41.347 -0.908 RESID 34 (L): H 7.749 7.749 7.687 0.062 RESID 35 (L): N 119.928 119.928 121.522 -1.594 RESID 35 (L): HA 3.830 3.830 3.913 -0.083 RESID 35 (L): CA 58.219 58.219 58.689 -0.470 RESID 35 (L): CB 41.507 41.507 41.669 -0.162 RESID 35 (L): H 8.667 8.667 8.788 -0.121 RESID 36 (K): N 118.343 118.343 118.881 -0.538 RESID 36 (K): HA 3.848 3.848 3.968 -0.120 RESID 36 (K): CA 59.677 59.677 59.601 0.076 RESID 36 (K): CB 32.300 32.300 31.784 0.516 RESID 36 (K): H 7.953 7.953 8.317 -0.364 RESID 37 (L): N 121.579 121.579 118.811 2.768 RESID 37 (L): HA 3.706 3.706 3.891 -0.185 RESID 37 (L): CA 59.875 59.875 57.213 2.662 RESID 37 (L): CB 41.170 41.170 40.677 0.493 RESID 37 (L): H 7.523 7.523 7.071 0.452 RESID 38 (L): N 120.817 120.817 120.620 0.197 RESID 38 (L): HA 3.591 3.591 3.688 -0.097 RESID 38 (L): CA 58.117 58.117 58.412 -0.295 RESID 38 (L): CB 39.584 39.584 40.688 -1.104 RESID 38 (L): H 8.376 8.376 8.446 -0.070 RESID 39 (K): N 117.615 117.615 118.155 -0.540 RESID 39 (K): HA 4.305 4.305 4.075 0.230 RESID 39 (K): CA 59.290 59.290 58.949 0.341 RESID 39 (K): CB 32.095 32.095 32.261 -0.166 RESID 39 (K): H 8.825 8.825 8.424 0.401 RESID 40 (S): N 117.257 117.257 116.439 0.818 RESID 40 (S): HA 4.417 4.417 4.303 0.114 RESID 40 (S): CA 61.764 61.764 61.492 0.272 RESID 40 (S): CB 62.840 62.840 63.385 -0.545 RESID 40 (S): H 7.968 7.968 7.883 0.085 RESID 41 (V): N 112.959 112.959 114.321 -1.362 RESID 41 (V): HA 4.797 4.797 4.544 0.253 RESID 41 (V): CA 60.545 60.545 60.952 -0.407 RESID 41 (V): CB 30.873 30.873 31.450 -0.577 RESID 41 (V): H 7.257 7.257 7.324 -0.067 RESID 42 (G): N 106.007 106.007 108.166 -2.159 RESID 42 (G): CA 45.513 45.513 44.901 0.612 RESID 42 (G): H 7.489 7.489 7.561 -0.072 RESID 43 (A): N 125.114 125.114 121.567 3.547 RESID 43 (A): HA 4.005 4.005 3.902 0.103 RESID 43 (A): CA 53.438 53.438 51.758 1.680 RESID 43 (A): CB 18.598 18.598 19.386 -0.788 RESID 43 (A): H 7.285 7.285 7.404 -0.119 RESID 44 (Q): N 117.389 117.389 120.746 -3.357 RESID 44 (Q): HA 4.596 4.596 4.435 0.161 RESID 44 (Q): CA 55.699 55.699 56.586 -0.887 RESID 44 (Q): CB 31.343 31.343 29.937 1.406 RESID 44 (Q): H 8.881 8.881 8.875 0.006 RESID 45 (K): N 117.973 117.973 120.521 -2.548 RESID 45 (K): HA 4.712 4.712 4.397 0.315 RESID 45 (K): CA 55.501 55.501 55.726 -0.225 RESID 45 (K): CB 35.143 35.143 33.406 1.737 RESID 45 (K): H 7.383 7.383 7.995 -0.612 RESID 46 (D): HA 4.980 4.980 4.425 0.555 RESID 46 (D): CA 55.167 55.167 55.269 -0.102 RESID 46 (D): CB 42.182 42.182 41.701 0.481 RESID 47 (T): N 109.235 109.235 110.034 -0.799 RESID 47 (T): HA 5.025 5.025 4.300 0.725 RESID 47 (T): CA 59.584 59.584 60.138 -0.554 RESID 47 (T): CB 71.849 71.849 71.108 0.742 RESID 47 (T): H 6.966 6.966 7.098 -0.132 RESID 48 (Y): N 117.638 117.638 119.257 -1.619 RESID 48 (Y): HA 4.924 4.924 4.874 0.050 RESID 48 (Y): CA 57.810 57.810 56.410 1.400 RESID 48 (Y): CB 46.248 46.248 42.064 4.184 RESID 48 (Y): H 8.635 8.635 8.281 0.354 RESID 49 (T): N 111.656 111.656 113.065 -1.409 RESID 49 (T): HA 5.112 5.112 5.104 0.008 RESID 49 (T): CA 60.730 60.730 60.106 0.624 RESID 49 (T): CB 70.803 70.803 70.760 0.043 RESID 49 (T): H 9.277 9.277 8.652 0.625 RESID 50 (M): N 121.950 121.950 120.301 1.649 RESID 50 (M): HA 4.481 4.481 4.177 0.304 RESID 50 (M): CA 57.190 57.190 60.207 -3.017 RESID 50 (M): CB 29.949 29.949 32.163 -2.213 RESID 50 (M): H 9.554 9.554 8.297 1.257 RESID 51 (K): N 118.032 118.032 119.938 -1.906 RESID 51 (K): HA 3.965 3.965 4.045 -0.080 RESID 51 (K): CA 60.249 60.249 59.841 0.408 RESID 51 (K): CB 32.595 32.595 32.028 0.567 RESID 51 (K): H 8.478 8.478 8.270 0.208 RESID 52 (E): N 120.286 120.286 119.540 0.746 RESID 52 (E): CA 59.621 59.621 59.177 0.444 RESID 52 (E): CB 31.733 31.733 29.485 2.248 RESID 52 (E): H 8.047 8.047 7.958 0.089 RESID 53 (V): N 119.733 119.733 120.880 -1.147 RESID 53 (V): HA 3.388 3.388 3.847 -0.459 RESID 53 (V): CA 68.130 68.130 66.069 2.061 RESID 53 (V): CB 31.205 31.205 31.074 0.131 RESID 53 (V): H 8.383 8.383 7.954 0.429 RESID 54 (L): N 117.367 117.367 120.700 -3.333 RESID 54 (L): CA 58.490 58.490 58.598 -0.108 RESID 54 (L): CB 41.216 41.216 41.113 0.103 RESID 54 (L): H 8.612 8.612 8.425 0.187 RESID 55 (F): N 122.765 122.765 118.693 4.072 RESID 55 (F): HA 4.433 4.433 4.005 0.428 RESID 55 (F): CA 61.653 61.653 61.941 -0.288 RESID 55 (F): CB 38.700 38.700 39.103 -0.403 RESID 55 (F): H 8.427 8.427 7.764 0.663 RESID 56 (Y): N 119.383 119.383 116.993 2.390 RESID 56 (Y): HA 3.942 3.942 4.069 -0.127 RESID 56 (Y): CA 62.948 62.948 61.690 1.258 RESID 56 (Y): CB 38.727 38.727 38.322 0.405 RESID 56 (Y): H 8.628 8.628 8.636 -0.008 RESID 57 (L): N 120.850 120.850 120.162 0.688 RESID 57 (L): HA 3.944 3.944 4.061 -0.117 RESID 57 (L): CA 58.326 58.326 57.393 0.933 RESID 57 (L): CB 42.771 42.771 41.863 0.908 RESID 57 (L): H 8.866 8.866 8.953 -0.087 RESID 58 (G): N 106.768 106.768 106.465 0.303 RESID 58 (G): CA 46.351 46.351 47.147 -0.796 RESID 58 (G): H 8.354 8.354 7.887 0.467 RESID 59 (Q): N 119.028 119.028 121.312 -2.284 RESID 59 (Q): HA 3.854 3.854 3.943 -0.089 RESID 59 (Q): CA 58.288 58.288 58.612 -0.324 RESID 59 (Q): CB 28.461 28.461 28.026 0.435 RESID 59 (Q): H 7.668 7.668 7.554 0.114 RESID 60 (Y): N 123.972 123.972 121.410 2.562 RESID 60 (Y): CA 62.800 62.800 62.152 0.648 RESID 60 (Y): CB 38.530 38.530 38.575 -0.045 RESID 60 (Y): H 8.652 8.652 7.748 0.904 RESID 61 (I): N 118.923 118.923 119.190 -0.267 RESID 61 (I): HA 3.070 3.070 3.667 -0.597 RESID 61 (I): CA 65.899 65.899 65.144 0.755 RESID 61 (I): CB 37.826 37.826 37.999 -0.173 RESID 61 (I): H 8.033 8.033 8.261 -0.228 RESID 62 (M): N 116.136 116.136 119.854 -3.718 RESID 62 (M): HA 3.961 3.961 4.516 -0.555 RESID 62 (M): CA 59.671 59.671 58.185 1.486 RESID 62 (M): CB 33.546 33.546 31.928 1.618 RESID 62 (M): H 8.188 8.188 8.184 0.004 RESID 63 (T): N 115.445 115.445 113.731 1.714 RESID 63 (T): HA 3.947 3.947 4.037 -0.090 RESID 63 (T): CA 66.131 66.131 66.078 0.053 RESID 63 (T): CB 69.288 69.288 68.892 0.396 RESID 63 (T): H 8.561 8.561 8.408 0.153 RESID 64 (K): N 118.359 118.359 119.453 -1.094 RESID 64 (K): HA 3.995 3.995 4.171 -0.176 RESID 64 (K): CA 56.222 56.222 55.590 0.632 RESID 64 (K): CB 31.144 31.144 32.549 -1.405 RESID 64 (K): H 7.566 7.566 7.417 0.149 RESID 65 (R): N 117.228 117.228 115.965 1.263 RESID 65 (R): HA 3.272 3.272 3.923 -0.651 RESID 65 (R): CA 56.344 56.344 55.927 0.417 RESID 65 (R): CB 26.420 26.420 27.159 -0.739 RESID 65 (R): H 7.495 7.495 7.227 0.268 RESID 66 (L): N 113.387 113.387 116.937 -3.550 RESID 66 (L): HA 4.225 4.225 4.341 -0.116 RESID 66 (L): CA 55.221 55.221 54.349 0.872 RESID 66 (L): CB 41.930 41.930 41.472 0.458 RESID 66 (L): H 7.446 7.446 8.313 -0.867 RESID 67 (Y): N 112.524 112.524 115.589 -3.065 RESID 67 (Y): HA 5.199 5.199 4.489 0.710 RESID 67 (Y): CA 53.662 53.662 55.346 -1.683 RESID 67 (Y): CB 39.181 39.181 39.374 -0.193 RESID 67 (Y): H 6.193 6.193 7.113 -0.920 RESID 68 (D): N 123.815 123.815 120.443 3.372 RESID 68 (D): HA 4.418 4.418 4.806 -0.388 RESID 68 (D): CA 54.174 54.174 53.400 0.774 RESID 68 (D): CB 42.901 42.901 43.099 -0.198 RESID 68 (D): H 8.656 8.656 8.450 0.206 RESID 69 (E): N 124.512 124.512 123.037 1.475 RESID 69 (E): HA 4.014 4.014 4.175 -0.161 RESID 69 (E): CA 59.606 59.606 58.310 1.296 RESID 69 (E): CB 30.122 30.122 29.703 0.419 RESID 69 (E): H 8.695 8.695 8.609 0.086 RESID 70 (K): N 115.928 115.928 116.507 -0.579 RESID 70 (K): HA 4.471 4.471 4.375 0.096 RESID 70 (K): CA 57.113 57.113 56.577 0.536 RESID 70 (K): CB 33.430 33.430 33.206 0.224 RESID 70 (K): H 8.233 8.233 8.449 -0.216 RESID 71 (Q): N 122.137 122.137 121.066 1.071 RESID 71 (Q): HA 4.709 4.709 4.643 0.066 RESID 71 (Q): CA 53.981 53.981 54.794 -0.813 RESID 71 (Q): CB 29.264 29.264 29.055 0.209 RESID 71 (Q): H 8.479 8.479 8.374 0.105 RESID 72 (Q): N 118.771 118.771 122.810 -4.039 RESID 72 (Q): HA 4.712 4.712 4.094 0.618 RESID 72 (Q): CA 59.553 59.553 58.163 1.390 RESID 72 (Q): CB 26.431 26.431 28.846 -2.415 RESID 72 (Q): H 8.470 8.470 8.753 -0.283 RESID 73 (H): N 107.762 107.762 112.507 -4.745 RESID 73 (H): HA 4.591 4.591 4.479 0.112 RESID 73 (H): CA 55.568 55.568 55.238 0.330 RESID 73 (H): CB 31.140 31.140 29.386 1.754 RESID 73 (H): H 7.580 7.580 8.160 -0.580 RESID 74 (I): N 123.627 123.627 120.709 2.918 RESID 74 (I): HA 4.065 4.065 4.023 0.042 RESID 74 (I): CA 60.355 60.355 58.410 1.945 RESID 74 (I): CB 36.969 36.969 37.890 -0.921 RESID 74 (I): H 7.997 7.997 7.274 0.723 RESID 75 (V): N 125.536 125.536 126.884 -1.348 RESID 75 (V): HA 3.677 3.677 4.026 -0.349 RESID 75 (V): CA 60.825 60.825 61.003 -0.178 RESID 75 (V): CB 32.335 32.335 32.075 0.259 RESID 75 (V): H 8.317 8.317 8.519 -0.202 RESID 76 (Y): N 125.565 125.565 128.124 -2.559 RESID 76 (Y): HA 4.651 4.651 4.602 0.049 RESID 76 (Y): CA 61.439 61.439 59.739 1.700 RESID 76 (Y): CB 38.643 38.643 39.253 -0.610 RESID 76 (Y): H 8.286 8.286 8.912 -0.626 RESID 77 (C): N 116.918 116.918 115.038 1.880 RESID 77 (C): HA 4.792 4.792 4.010 0.782 RESID 77 (C): CA 56.171 56.171 59.221 -3.050 RESID 77 (C): CB 29.070 29.070 25.240 3.830 RESID 77 (C): H 8.469 8.469 8.277 0.192 RESID 78 (S): N 116.190 116.190 116.367 -0.177 RESID 78 (S): HA 4.350 4.350 4.295 0.055 RESID 78 (S): CA 59.984 59.984 61.085 -1.101 RESID 78 (S): CB 63.259 63.259 63.170 0.089 RESID 78 (S): H 7.806 7.806 8.760 -0.954 RESID 79 (N): HA 4.633 4.633 4.895 -0.262 RESID 79 (N): CA 53.536 53.536 53.545 -0.009 RESID 79 (N): CB 37.889 37.889 38.885 -0.996 RESID 80 (D): N 118.119 118.119 118.248 -0.129 RESID 80 (D): HA 4.865 4.865 4.817 0.048 RESID 80 (D): CA 53.262 53.262 52.691 0.571 RESID 80 (D): CB 47.111 47.111 43.457 3.654 RESID 80 (D): H 7.695 7.695 7.566 0.129 RESID 81 (L): N 129.630 129.630 121.734 7.896 RESID 81 (L): HA 4.229 4.229 4.514 -0.285 RESID 81 (L): CA 58.210 58.210 55.892 2.318 RESID 81 (L): CB 42.285 42.285 42.566 -0.281 RESID 81 (L): H 8.583 8.583 8.594 -0.011 RESID 82 (L): N 118.377 118.377 121.489 -3.112 RESID 82 (L): HA 3.678 3.678 3.745 -0.067 RESID 82 (L): CA 58.055 58.055 58.343 -0.288 RESID 82 (L): CB 42.490 42.490 41.259 1.231 RESID 82 (L): H 9.935 9.935 8.907 1.028 RESID 83 (G): N 106.970 106.970 104.090 2.880 RESID 83 (G): CA 47.928 47.928 46.991 0.937 RESID 83 (G): H 7.852 7.852 8.005 -0.153 RESID 84 (D): N 123.256 123.256 123.712 -0.456 RESID 84 (D): HA 4.425 4.425 4.484 -0.059 RESID 84 (D): CA 56.925 56.925 57.231 -0.306 RESID 84 (D): CB 40.098 40.098 40.867 -0.769 RESID 84 (D): H 7.606 7.606 7.892 -0.286 RESID 85 (L): N 118.775 118.775 121.412 -2.637 RESID 85 (L): HA 4.147 4.147 4.093 0.054 RESID 85 (L): CA 57.252 57.252 57.254 -0.002 RESID 85 (L): CB 41.605 41.605 41.743 -0.138 RESID 85 (L): H 8.039 8.039 8.124 -0.085 RESID 86 (F): N 117.692 117.692 114.625 3.067 RESID 86 (F): HA 4.533 4.533 4.324 0.209 RESID 86 (F): CA 56.831 56.831 58.101 -1.270 RESID 86 (F): CB 38.187 38.187 39.079 -0.892 RESID 86 (F): H 8.685 8.685 7.782 0.903 RESID 87 (G): N 108.119 108.119 106.462 1.657 RESID 87 (G): CA 46.403 46.403 45.282 1.121 RESID 87 (G): H 8.341 8.341 7.909 0.432 RESID 88 (V): N 108.539 108.539 115.195 -6.656 RESID 88 (V): HA 5.014 5.014 4.839 0.175 RESID 88 (V): CA 57.074 57.074 58.196 -1.121 RESID 88 (V): CB 34.907 34.907 33.679 1.228 RESID 88 (V): H 7.151 7.151 8.134 -0.983 RESID 89 (P): HA 4.490 4.490 4.635 -0.145 RESID 89 (P): CA 63.290 63.290 64.171 -0.881 RESID 89 (P): CB 32.126 32.126 32.617 -0.491 RESID 90 (S): N 111.503 111.503 110.460 1.043 RESID 90 (S): HA 5.449 5.449 5.495 -0.046 RESID 90 (S): CA 56.830 56.830 57.517 -0.687 RESID 90 (S): CB 65.061 65.061 65.159 -0.098 RESID 90 (S): H 7.340 7.340 7.427 -0.087 RESID 91 (F): N 114.715 114.715 120.347 -5.632 RESID 91 (F): HA 4.903 4.903 4.970 -0.067 RESID 91 (F): CA 56.704 56.704 56.321 0.383 RESID 91 (F): CB 40.454 40.454 42.193 -1.738 RESID 91 (F): H 8.490 8.490 9.186 -0.696 RESID 92 (S): N 112.135 112.135 116.185 -4.050 RESID 92 (S): HA 5.815 5.815 5.118 0.697 RESID 92 (S): CA 53.850 53.850 56.464 -2.614 RESID 92 (S): CB 64.337 64.337 64.724 -0.387 RESID 92 (S): H 8.746 8.746 8.939 -0.193 RESID 93 (V): N 128.542 128.542 120.219 8.323 RESID 93 (V): HA 4.069 4.069 4.145 -0.076 RESID 93 (V): CA 64.409 64.409 64.596 -0.187 RESID 93 (V): CB 32.670 32.670 31.774 0.896 RESID 93 (V): H 10.537 10.537 8.403 2.134 RESID 94 (K): N 113.211 113.211 117.811 -4.600 RESID 94 (K): HA 4.156 4.156 3.907 0.249 RESID 94 (K): CA 57.434 57.434 56.729 0.705 RESID 94 (K): CB 32.351 32.351 32.149 0.202 RESID 94 (K): H 8.006 8.006 8.396 -0.390 RESID 95 (E): N 120.897 120.897 119.499 1.398 RESID 95 (E): HA 4.541 4.541 4.224 0.317 RESID 95 (E): CA 54.536 54.536 55.481 -0.945 RESID 95 (E): CB 27.570 27.570 28.050 -0.480 RESID 95 (E): H 7.610 7.610 7.646 -0.036 RESID 96 (H): N 120.577 120.577 123.253 -2.676 RESID 96 (H): CA 59.300 59.300 59.434 -0.134 RESID 96 (H): CB 31.294 31.294 29.909 1.385 RESID 96 (H): H 7.573 7.573 7.634 -0.061 RESID 97 (R): HA 4.041 4.041 4.026 0.015 RESID 97 (R): CA 59.364 59.364 59.380 -0.017 RESID 97 (R): CB 28.976 28.976 29.700 -0.724 RESID 98 (K): N 119.203 119.203 120.894 -1.691 RESID 98 (K): HA 4.024 4.024 4.273 -0.249 RESID 98 (K): CA 59.445 59.445 57.677 1.768 RESID 98 (K): CB 32.440 32.440 32.100 0.340 RESID 98 (K): H 7.564 7.564 7.408 0.156 RESID 99 (I): N 119.815 119.815 120.653 -0.838 RESID 99 (I): HA 3.158 3.158 3.586 -0.428 RESID 99 (I): CA 65.558 65.558 63.620 1.938 RESID 99 (I): CB 37.203 37.203 36.354 0.849 RESID 99 (I): H 7.534 7.534 7.466 0.068 RESID 100 (Y): N 117.378 117.378 117.061 0.317 RESID 100 (Y): HA 3.844 3.844 4.262 -0.418 RESID 100 (Y): CA 62.399 62.399 59.737 2.662 RESID 100 (Y): CB 36.968 36.968 37.092 -0.124 RESID 100 (Y): H 7.822 7.822 7.555 0.267 RESID 101 (T): N 114.634 114.634 112.802 1.832 RESID 101 (T): HA 3.897 3.897 4.072 -0.175 RESID 101 (T): CA 67.236 67.236 65.807 1.429 RESID 101 (T): CB 68.781 68.781 68.580 0.201 RESID 101 (T): H 8.150 8.150 7.773 0.377 RESID 102 (M): N 120.935 120.935 120.407 0.528 RESID 102 (M): HA 3.692 3.692 3.963 -0.271 RESID 102 (M): CA 59.971 59.971 58.706 1.266 RESID 102 (M): CB 30.449 30.449 32.073 -1.624 RESID 102 (M): H 7.741 7.741 7.991 -0.250 RESID 103 (I): N 119.603 119.603 117.238 2.365 RESID 103 (I): HA 3.405 3.405 3.773 -0.368 RESID 103 (I): CA 66.696 66.696 63.854 2.842 RESID 103 (I): CB 37.731 37.731 38.428 -0.697 RESID 103 (I): H 7.924 7.924 7.393 0.531 RESID 104 (Y): N 119.183 119.183 121.380 -2.197 RESID 104 (Y): HA 4.143 4.143 4.125 0.018 RESID 104 (Y): CA 61.474 61.474 61.420 0.054 RESID 104 (Y): CB 37.360 37.360 38.195 -0.835 RESID 104 (Y): H 8.863 8.863 8.747 0.116 RESID 105 (R): N 116.526 116.526 118.947 -2.421 RESID 105 (R): HA 4.347 4.347 3.655 0.692 RESID 105 (R): CA 58.366 58.366 58.800 -0.434 RESID 105 (R): CB 30.345 30.345 30.065 0.280 RESID 105 (R): H 7.540 7.540 8.203 -0.662 RESID 106 (N): N 117.310 117.310 116.285 1.025 RESID 106 (N): HA 4.828 4.828 4.834 -0.006 RESID 106 (N): CA 54.375 54.375 53.208 1.167 RESID 106 (N): CB 41.987 41.987 40.206 1.782 RESID 106 (N): H 8.369 8.369 7.924 0.445 RESID 107 (L): N 118.221 118.221 115.337 2.884 RESID 107 (L): HA 4.998 4.998 5.067 -0.069 RESID 107 (L): CA 53.585 53.585 53.193 0.392 RESID 107 (L): CB 43.653 43.653 45.452 -1.799 RESID 107 (L): H 7.295 7.295 7.197 0.098 RESID 108 (V): N 122.315 122.315 118.732 3.583 RESID 108 (V): HA 3.973 3.973 4.468 -0.495 RESID 108 (V): CA 63.403 63.403 60.611 2.792 RESID 108 (V): CB 32.361 32.361 32.924 -0.563 RESID 108 (V): H 9.067 9.067 8.894 0.173 N HA C CA CB H RESID 5 (N): -3.155 -0.521 ----- 0.376 -0.944 -0.253 RESID 6 (M): -2.389 -0.254 ----- 0.269 -0.302 -0.313 RESID 7 (S): 4.838 -0.032 ----- -0.222 -0.047 0.257 RESID 8 (V): 5.839 -0.135 ----- 1.173 -0.951 0.729 RESID 9 (P): ----- -0.228 ----- 0.041 0.702 ----- RESID 10 (T): -6.463 0.017 ----- -0.910 0.309 -0.357 RESID 11 (D): -3.790 -0.122 ----- 0.213 -0.690 -0.166 RESID 12 (G): -2.072 ----- ----- 0.469 ----- -0.336 RESID 13 (A): -0.462 -0.265 ----- 1.631 -1.516 0.622 RESID 14 (V): 0.612 0.085 ----- -0.617 1.650 -0.041 RESID 15 (T): 2.489 -0.270 ----- 0.726 0.204 0.183 RESID 16 (T): 2.734 ----- ----- -1.922 0.824 0.430 RESID 18 (Q): ----- -0.089 ----- -0.084 0.240 ----- RESID 19 (I): -1.751 0.174 ----- -0.412 0.618 -0.111 RESID 20 (P): ----- -0.064 ----- 0.360 0.154 ----- RESID 21 (A): -1.336 -0.090 ----- 1.028 0.175 0.280 RESID 22 (S): -4.535 -0.493 ----- -1.349 0.053 -0.373 RESID 23 (E): 2.276 -0.177 ----- 0.559 -0.473 0.424 RESID 24 (Q): -1.423 ----- ----- 0.652 -0.159 -0.120 RESID 25 (E): ----- ----- ----- -0.617 0.779 ----- RESID 26 (T): 0.139 -0.079 ----- -0.192 0.606 0.097 RESID 27 (L): -2.484 0.055 ----- -0.768 0.949 -0.031 RESID 28 (V): -0.363 0.031 ----- -0.091 -0.646 0.785 RESID 29 (R): 0.674 0.264 ----- -0.244 1.508 0.888 RESID 32 (P): ----- -0.108 ----- 1.402 1.187 ----- RESID 33 (L): 2.090 0.129 ----- 0.637 -0.205 0.836 RESID 34 (L): 0.325 0.007 ----- -0.645 -0.908 0.062 RESID 35 (L): -1.594 -0.083 ----- -0.470 -0.162 -0.121 RESID 36 (K): -0.538 -0.120 ----- 0.076 0.516 -0.364 RESID 37 (L): 2.768 -0.185 ----- 2.662 0.493 0.452 RESID 38 (L): 0.197 -0.097 ----- -0.295 -1.104 -0.070 RESID 39 (K): -0.540 0.230 ----- 0.341 -0.166 0.401 RESID 40 (S): 0.818 0.114 ----- 0.272 -0.545 0.085 RESID 41 (V): -1.362 0.253 ----- -0.407 -0.577 -0.067 RESID 42 (G): -2.159 ----- ----- 0.612 ----- -0.072 RESID 43 (A): 3.547 0.103 ----- 1.680 -0.788 -0.119 RESID 44 (Q): -3.357 0.161 ----- -0.887 1.406 0.006 RESID 45 (K): -2.548 0.315 ----- -0.225 1.737 -0.612 RESID 46 (D): ----- 0.555 ----- -0.102 0.481 ----- RESID 47 (T): -0.799 0.725 ----- -0.554 0.742 -0.132 RESID 48 (Y): -1.619 0.050 ----- 1.400 4.184 0.354 RESID 49 (T): -1.409 0.008 ----- 0.624 0.043 0.625 RESID 50 (M): 1.649 0.304 ----- -3.017 -2.213 1.257 RESID 51 (K): -1.906 -0.080 ----- 0.408 0.567 0.208 RESID 52 (E): 0.746 ----- ----- 0.444 2.248 0.089 RESID 53 (V): -1.147 -0.459 ----- 2.061 0.131 0.429 RESID 54 (L): -3.333 ----- ----- -0.108 0.103 0.187 RESID 55 (F): 4.072 0.428 ----- -0.288 -0.403 0.663 RESID 56 (Y): 2.390 -0.127 ----- 1.258 0.405 -0.008 RESID 57 (L): 0.688 -0.117 ----- 0.933 0.908 -0.087 RESID 58 (G): 0.303 ----- ----- -0.796 ----- 0.467 RESID 59 (Q): -2.284 -0.089 ----- -0.324 0.435 0.114 RESID 60 (Y): 2.562 ----- ----- 0.648 -0.045 0.904 RESID 61 (I): -0.267 -0.597 ----- 0.755 -0.173 -0.228 RESID 62 (M): -3.718 -0.555 ----- 1.486 1.618 0.004 RESID 63 (T): 1.714 -0.090 ----- 0.053 0.396 0.153 RESID 64 (K): -1.094 -0.176 ----- 0.632 -1.405 0.149 RESID 65 (R): 1.263 -0.651 ----- 0.417 -0.739 0.268 RESID 66 (L): -3.550 -0.116 ----- 0.872 0.458 -0.867 RESID 67 (Y): -3.065 0.710 ----- -1.683 -0.193 -0.920 RESID 68 (D): 3.372 -0.388 ----- 0.774 -0.198 0.206 RESID 69 (E): 1.475 -0.161 ----- 1.296 0.419 0.086 RESID 70 (K): -0.579 0.096 ----- 0.536 0.224 -0.216 RESID 71 (Q): 1.071 0.066 ----- -0.813 0.209 0.105 RESID 72 (Q): -4.039 0.618 ----- 1.390 -2.415 -0.283 RESID 73 (H): -4.745 0.112 ----- 0.330 1.754 -0.580 RESID 74 (I): 2.918 0.042 ----- 1.945 -0.921 0.723 RESID 75 (V): -1.348 -0.349 ----- -0.178 0.259 -0.202 RESID 76 (Y): -2.559 0.049 ----- 1.700 -0.610 -0.626 RESID 77 (C): 1.880 0.782 ----- -3.050 3.830 0.192 RESID 78 (S): -0.177 0.055 ----- -1.101 0.089 -0.954 RESID 79 (N): ----- -0.262 ----- -0.009 -0.996 ----- RESID 80 (D): -0.129 0.048 ----- 0.571 3.654 0.129 RESID 81 (L): 7.896 -0.285 ----- 2.318 -0.281 -0.011 RESID 82 (L): -3.112 -0.067 ----- -0.288 1.231 1.028 RESID 83 (G): 2.880 ----- ----- 0.937 ----- -0.153 RESID 84 (D): -0.456 -0.059 ----- -0.306 -0.769 -0.286 RESID 85 (L): -2.637 0.054 ----- -0.002 -0.138 -0.085 RESID 86 (F): 3.067 0.209 ----- -1.270 -0.892 0.903 RESID 87 (G): 1.657 ----- ----- 1.121 ----- 0.432 RESID 88 (V): -6.656 0.175 ----- -1.121 1.228 -0.983 RESID 89 (P): ----- -0.145 ----- -0.881 -0.491 ----- RESID 90 (S): 1.043 -0.046 ----- -0.687 -0.098 -0.087 RESID 91 (F): -5.632 -0.067 ----- 0.383 -1.738 -0.696 RESID 92 (S): -4.050 0.697 ----- -2.614 -0.387 -0.193 RESID 93 (V): 8.323 -0.076 ----- -0.187 0.896 2.134 RESID 94 (K): -4.600 0.249 ----- 0.705 0.202 -0.390 RESID 95 (E): 1.398 0.317 ----- -0.945 -0.480 -0.036 RESID 96 (H): -2.676 ----- ----- -0.134 1.385 -0.061 RESID 97 (R): ----- 0.015 ----- -0.017 -0.724 ----- RESID 98 (K): -1.691 -0.249 ----- 1.768 0.340 0.156 RESID 99 (I): -0.838 -0.428 ----- 1.938 0.849 0.068 RESID 100 (Y): 0.317 -0.418 ----- 2.662 -0.124 0.267 RESID 101 (T): 1.832 -0.175 ----- 1.429 0.201 0.377 RESID 102 (M): 0.528 -0.271 ----- 1.266 -1.624 -0.250 RESID 103 (I): 2.365 -0.368 ----- 2.842 -0.697 0.531 RESID 104 (Y): -2.197 0.018 ----- 0.054 -0.835 0.116 RESID 105 (R): -2.421 0.692 ----- -0.434 0.280 -0.662 RESID 106 (N): 1.025 -0.006 ----- 1.167 1.782 0.445 RESID 107 (L): 2.884 -0.069 ----- 0.392 -1.799 0.098 RESID 108 (V): 3.583 -0.495 ----- 2.792 -0.563 0.173 DATA CS_STAT_INFO N RMS: 2.862 ppm Count: 92 Average Difference: 0.248 +/- 2.867 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 100 Average Difference: 0.013 +/- 0.331 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: 102 Average Difference: -0.259 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 97 Average Difference: -0.137 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 92 Average Difference: -0.088 +/- 0.493 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.428 -0.128 RESID 4 (T): CA 61.960 61.960 62.048 -0.088 RESID 4 (T): CB 69.667 69.667 68.859 0.808 RESID 5 (N): N 120.955 120.955 124.587 -3.632 RESID 5 (N): HA 4.703 4.703 4.831 -0.128 RESID 5 (N): CA 53.451 53.451 53.124 0.327 RESID 5 (N): CB 38.633 38.633 39.586 -0.952 RESID 5 (N): H 8.547 8.547 8.618 -0.071 RESID 6 (M): N 120.865 120.865 120.068 0.797 RESID 6 (M): HA 4.508 4.508 4.371 0.137 RESID 6 (M): CA 55.464 55.464 57.166 -1.702 RESID 6 (M): CB 32.690 32.690 33.280 -0.590 RESID 6 (M): H 8.376 8.376 8.431 -0.055 RESID 7 (S): N 117.571 117.571 116.394 1.177 RESID 7 (S): HA 4.447 4.447 4.659 -0.212 RESID 7 (S): CA 58.409 58.409 57.521 0.888 RESID 7 (S): CB 63.762 63.762 63.098 0.664 RESID 7 (S): H 8.383 8.383 8.113 0.270 RESID 8 (V): N 123.292 123.292 122.213 1.079 RESID 8 (V): HA 4.445 4.445 4.633 -0.188 RESID 8 (V): CA 59.848 59.848 57.794 2.054 RESID 8 (V): CB 32.663 32.663 31.960 0.703 RESID 8 (V): H 8.230 8.230 8.007 0.223 RESID 9 (P): HA 4.479 4.479 4.547 -0.068 RESID 9 (P): CA 63.289 63.289 63.413 -0.124 RESID 9 (P): CB 32.259 32.259 30.582 1.677 RESID 10 (T): N 114.464 114.464 117.635 -3.171 RESID 10 (T): HA 4.308 4.308 4.227 0.081 RESID 10 (T): CA 61.922 61.922 64.748 -2.826 RESID 10 (T): CB 69.803 69.803 69.255 0.548 RESID 10 (T): H 8.366 8.366 8.380 -0.014 RESID 11 (D): N 122.670 122.670 120.810 1.860 RESID 11 (D): HA 4.596 4.596 4.722 -0.126 RESID 11 (D): CA 54.476 54.476 54.659 -0.183 RESID 11 (D): CB 41.106 41.106 42.257 -1.151 RESID 11 (D): H 8.405 8.405 8.312 0.093 RESID 12 (G): N 109.721 109.721 108.717 1.004 RESID 12 (G): CA 45.317 45.317 45.364 -0.047 RESID 12 (G): H 8.417 8.417 8.011 0.406 RESID 13 (A): N 123.725 123.725 126.459 -2.734 RESID 13 (A): HA 4.321 4.321 4.697 -0.377 RESID 13 (A): CA 52.513 52.513 51.261 1.252 RESID 13 (A): CB 19.270 19.270 20.809 -1.539 RESID 13 (A): H 8.171 8.171 8.288 -0.117 RESID 14 (V): N 119.783 119.783 119.675 0.108 RESID 14 (V): HA 4.180 4.180 4.145 0.035 RESID 14 (V): CA 62.268 62.268 60.798 1.470 RESID 14 (V): CB 32.799 32.799 29.824 2.975 RESID 14 (V): H 8.253 8.253 8.395 -0.142 RESID 15 (T): N 118.563 118.563 115.253 3.310 RESID 15 (T): HA 4.442 4.442 4.336 0.106 RESID 15 (T): CA 61.689 61.689 62.868 -1.179 RESID 15 (T): CB 69.813 69.813 68.681 1.132 RESID 15 (T): H 8.399 8.399 7.767 0.632 RESID 16 (T): N 116.582 116.582 117.379 -0.797 RESID 16 (T): CA 61.762 61.762 63.729 -1.967 RESID 16 (T): CB 69.914 69.914 68.996 0.918 RESID 16 (T): H 8.265 8.265 8.102 0.163 RESID 18 (Q): HA 4.330 4.330 4.482 -0.152 RESID 18 (Q): CA 55.618 55.618 55.132 0.486 RESID 18 (Q): CB 29.551 29.551 30.411 -0.860 RESID 19 (I): N 124.521 124.521 124.429 0.092 RESID 19 (I): HA 4.391 4.391 4.410 -0.019 RESID 19 (I): CA 58.717 58.717 59.106 -0.390 RESID 19 (I): CB 38.465 38.465 38.079 0.386 RESID 19 (I): H 8.311 8.311 8.442 -0.131 RESID 20 (P): HA 4.383 4.383 4.514 -0.131 RESID 20 (P): CA 63.079 63.079 62.724 0.355 RESID 20 (P): CB 32.211 32.211 33.351 -1.140 RESID 21 (A): N 125.242 125.242 124.260 0.982 RESID 21 (A): HA 4.251 4.251 4.247 0.004 RESID 21 (A): CA 52.951 52.951 53.315 -0.364 RESID 21 (A): CB 19.009 19.009 19.335 -0.326 RESID 21 (A): H 8.583 8.583 8.318 0.265 RESID 22 (S): N 114.635 114.635 113.606 1.029 RESID 22 (S): HA 3.851 3.851 4.602 -0.751 RESID 22 (S): CA 58.460 58.460 58.297 0.163 RESID 22 (S): CB 63.744 63.744 63.713 0.031 RESID 22 (S): H 8.399 8.399 7.824 0.575 RESID 23 (E): N 122.663 122.663 123.940 -1.277 RESID 23 (E): HA 4.313 4.313 4.447 -0.134 RESID 23 (E): CA 56.549 56.549 56.231 0.318 RESID 23 (E): CB 29.947 29.947 30.306 -0.359 RESID 23 (E): H 8.488 8.488 8.683 -0.195 RESID 24 (Q): N 120.746 120.746 120.089 0.657 RESID 24 (Q): CA 56.388 56.388 55.178 1.210 RESID 24 (Q): CB 29.579 29.579 29.901 -0.322 RESID 24 (Q): H 8.327 8.327 7.560 0.767 RESID 25 (E): CA 56.318 56.318 55.596 0.722 RESID 25 (E): CB 30.668 30.668 30.598 0.070 RESID 26 (T): N 118.733 118.733 117.236 1.497 RESID 26 (T): HA 4.118 4.118 4.501 -0.383 RESID 26 (T): CA 63.422 63.422 61.836 1.586 RESID 26 (T): CB 69.839 69.839 69.274 0.565 RESID 26 (T): H 8.368 8.368 8.288 0.080 RESID 27 (L): N 126.160 126.160 128.947 -2.787 RESID 27 (L): HA 4.759 4.759 4.379 0.380 RESID 27 (L): CA 53.926 53.926 54.909 -0.983 RESID 27 (L): CB 43.175 43.175 41.979 1.196 RESID 27 (L): H 8.467 8.467 8.717 -0.250 RESID 28 (V): N 117.252 117.252 120.707 -3.455 RESID 28 (V): HA 4.722 4.722 4.487 0.235 RESID 28 (V): CA 59.080 59.080 59.906 -0.826 RESID 28 (V): CB 34.392 34.392 34.542 -0.150 RESID 28 (V): H 9.896 9.896 8.885 1.011 RESID 29 (R): N 122.567 122.567 123.627 -1.060 RESID 29 (R): HA 5.218 5.218 4.829 0.389 RESID 29 (R): CA 52.544 52.544 52.753 -0.209 RESID 29 (R): CB 32.751 32.751 30.668 2.083 RESID 29 (R): H 9.111 9.111 8.598 0.513 RESID 32 (P): HA 4.094 4.094 4.189 -0.095 RESID 32 (P): CA 67.170 67.170 65.684 1.486 RESID 32 (P): CB 32.741 32.741 31.577 1.164 RESID 33 (L): N 118.835 118.835 117.692 1.143 RESID 33 (L): HA 4.208 4.208 4.116 0.092 RESID 33 (L): CA 58.299 58.299 57.670 0.629 RESID 33 (L): CB 41.232 41.232 41.532 -0.300 RESID 33 (L): H 8.806 8.806 7.844 0.962 RESID 34 (L): N 119.527 119.527 119.292 0.235 RESID 34 (L): HA 4.055 4.055 4.070 -0.015 RESID 34 (L): CA 57.006 57.006 57.542 -0.536 RESID 34 (L): CB 40.439 40.439 41.525 -1.086 RESID 34 (L): H 7.749 7.749 7.684 0.065 RESID 35 (L): N 119.928 119.928 120.048 -0.120 RESID 35 (L): HA 3.830 3.830 3.658 0.172 RESID 35 (L): CA 58.219 58.219 58.426 -0.207 RESID 35 (L): CB 41.507 41.507 41.038 0.469 RESID 35 (L): H 8.667 8.667 8.360 0.307 RESID 36 (K): N 118.343 118.343 119.515 -1.172 RESID 36 (K): HA 3.848 3.848 3.954 -0.106 RESID 36 (K): CA 59.677 59.677 59.773 -0.096 RESID 36 (K): CB 32.300 32.300 31.923 0.377 RESID 36 (K): H 7.953 7.953 8.358 -0.405 RESID 37 (L): N 121.579 121.579 117.350 4.229 RESID 37 (L): HA 3.706 3.706 3.682 0.024 RESID 37 (L): CA 59.875 59.875 57.036 2.839 RESID 37 (L): CB 41.170 41.170 40.657 0.513 RESID 37 (L): H 7.523 7.523 6.996 0.527 RESID 38 (L): N 120.817 120.817 120.039 0.778 RESID 38 (L): HA 3.591 3.591 3.730 -0.139 RESID 38 (L): CA 58.117 58.117 58.013 0.104 RESID 38 (L): CB 39.584 39.584 41.333 -1.749 RESID 38 (L): H 8.376 8.376 8.302 0.074 RESID 39 (K): N 117.615 117.615 116.486 1.129 RESID 39 (K): HA 4.305 4.305 4.055 0.250 RESID 39 (K): CA 59.290 59.290 58.383 0.907 RESID 39 (K): CB 32.095 32.095 32.296 -0.201 RESID 39 (K): H 8.825 8.825 8.067 0.758 RESID 40 (S): N 117.257 117.257 114.737 2.520 RESID 40 (S): HA 4.417 4.417 4.360 0.057 RESID 40 (S): CA 61.764 61.764 61.050 0.714 RESID 40 (S): CB 62.840 62.840 63.649 -0.809 RESID 40 (S): H 7.968 7.968 7.712 0.256 RESID 41 (V): N 112.959 112.959 114.945 -1.986 RESID 41 (V): HA 4.797 4.797 4.570 0.227 RESID 41 (V): CA 60.545 60.545 60.697 -0.152 RESID 41 (V): CB 30.873 30.873 32.461 -1.588 RESID 41 (V): H 7.257 7.257 7.453 -0.196 RESID 42 (G): N 106.007 106.007 108.355 -2.348 RESID 42 (G): CA 45.513 45.513 45.034 0.479 RESID 42 (G): H 7.489 7.489 7.688 -0.199 RESID 43 (A): N 125.114 125.114 121.461 3.653 RESID 43 (A): HA 4.005 4.005 3.782 0.223 RESID 43 (A): CA 53.438 53.438 52.115 1.323 RESID 43 (A): CB 18.598 18.598 19.031 -0.433 RESID 43 (A): H 7.285 7.285 7.498 -0.213 RESID 44 (Q): N 117.389 117.389 121.919 -4.530 RESID 44 (Q): HA 4.596 4.596 4.281 0.315 RESID 44 (Q): CA 55.699 55.699 56.547 -0.848 RESID 44 (Q): CB 31.343 31.343 29.323 2.020 RESID 44 (Q): H 8.881 8.881 8.621 0.260 RESID 45 (K): N 117.973 117.973 121.571 -3.598 RESID 45 (K): HA 4.712 4.712 4.247 0.465 RESID 45 (K): CA 55.501 55.501 55.761 -0.260 RESID 45 (K): CB 35.143 35.143 32.918 2.225 RESID 45 (K): H 7.383 7.383 7.630 -0.247 RESID 46 (D): HA 4.980 4.980 4.595 0.385 RESID 46 (D): CA 55.167 55.167 54.927 0.240 RESID 46 (D): CB 42.182 42.182 41.568 0.614 RESID 47 (T): N 109.235 109.235 108.333 0.902 RESID 47 (T): HA 5.025 5.025 4.976 0.049 RESID 47 (T): CA 59.584 59.584 59.931 -0.347 RESID 47 (T): CB 71.849 71.849 71.490 0.359 RESID 47 (T): H 6.966 6.966 7.371 -0.405 RESID 48 (Y): N 117.638 117.638 117.873 -0.235 RESID 48 (Y): HA 4.924 4.924 5.137 -0.213 RESID 48 (Y): CA 57.810 57.810 55.404 2.406 RESID 48 (Y): CB 46.248 46.248 40.178 6.070 RESID 48 (Y): H 8.635 8.635 8.582 0.053 RESID 49 (T): N 111.656 111.656 111.737 -0.081 RESID 49 (T): HA 5.112 5.112 5.042 0.070 RESID 49 (T): CA 60.730 60.730 59.230 1.500 RESID 49 (T): CB 70.803 70.803 70.677 0.126 RESID 49 (T): H 9.277 9.277 9.239 0.038 RESID 50 (M): N 121.950 121.950 121.515 0.435 RESID 50 (M): HA 4.481 4.481 3.781 0.700 RESID 50 (M): CA 57.190 57.190 59.464 -2.274 RESID 50 (M): CB 29.949 29.949 32.260 -2.311 RESID 50 (M): H 9.554 9.554 8.832 0.722 RESID 51 (K): N 118.032 118.032 117.497 0.535 RESID 51 (K): HA 3.965 3.965 3.693 0.272 RESID 51 (K): CA 60.249 60.249 59.162 1.087 RESID 51 (K): CB 32.595 32.595 32.052 0.543 RESID 51 (K): H 8.478 8.478 8.575 -0.097 RESID 52 (E): N 120.286 120.286 119.080 1.206 RESID 52 (E): CA 59.621 59.621 58.958 0.663 RESID 52 (E): CB 31.733 31.733 29.797 1.936 RESID 52 (E): H 8.047 8.047 7.458 0.589 RESID 53 (V): N 119.733 119.733 120.574 -0.841 RESID 53 (V): HA 3.388 3.388 3.956 -0.568 RESID 53 (V): CA 68.130 68.130 66.599 1.531 RESID 53 (V): CB 31.205 31.205 31.354 -0.149 RESID 53 (V): H 8.383 8.383 7.560 0.823 RESID 54 (L): N 117.367 117.367 120.130 -2.763 RESID 54 (L): CA 58.490 58.490 58.320 0.170 RESID 54 (L): CB 41.216 41.216 40.832 0.384 RESID 54 (L): H 8.612 8.612 7.441 1.171 RESID 55 (F): N 122.765 122.765 116.585 6.180 RESID 55 (F): HA 4.433 4.433 4.073 0.360 RESID 55 (F): CA 61.653 61.653 60.545 1.107 RESID 55 (F): CB 38.700 38.700 37.595 1.105 RESID 55 (F): H 8.427 8.427 7.151 1.276 RESID 56 (Y): N 119.383 119.383 117.114 2.269 RESID 56 (Y): HA 3.942 3.942 4.363 -0.421 RESID 56 (Y): CA 62.948 62.948 62.010 0.938 RESID 56 (Y): CB 38.727 38.727 38.388 0.340 RESID 56 (Y): H 8.628 8.628 8.218 0.410 RESID 57 (L): N 120.850 120.850 120.324 0.526 RESID 57 (L): HA 3.944 3.944 4.139 -0.195 RESID 57 (L): CA 58.326 58.326 57.550 0.776 RESID 57 (L): CB 42.771 42.771 41.902 0.869 RESID 57 (L): H 8.866 8.866 9.084 -0.218 RESID 58 (G): N 106.768 106.768 106.297 0.471 RESID 58 (G): CA 46.351 46.351 47.147 -0.796 RESID 58 (G): H 8.354 8.354 7.992 0.362 RESID 59 (Q): N 119.028 119.028 121.657 -2.629 RESID 59 (Q): HA 3.854 3.854 4.077 -0.223 RESID 59 (Q): CA 58.288 58.288 58.639 -0.351 RESID 59 (Q): CB 28.461 28.461 28.076 0.385 RESID 59 (Q): H 7.668 7.668 7.732 -0.064 RESID 60 (Y): N 123.972 123.972 121.763 2.209 RESID 60 (Y): CA 62.800 62.800 62.133 0.667 RESID 60 (Y): CB 38.530 38.530 38.530 -0.000 RESID 60 (Y): H 8.652 8.652 7.947 0.705 RESID 61 (I): N 118.923 118.923 119.013 -0.090 RESID 61 (I): HA 3.070 3.070 3.693 -0.623 RESID 61 (I): CA 65.899 65.899 65.318 0.581 RESID 61 (I): CB 37.826 37.826 38.060 -0.234 RESID 61 (I): H 8.033 8.033 8.345 -0.312 RESID 62 (M): N 116.136 116.136 119.755 -3.619 RESID 62 (M): HA 3.961 3.961 4.507 -0.546 RESID 62 (M): CA 59.671 59.671 58.268 1.403 RESID 62 (M): CB 33.546 33.546 32.087 1.459 RESID 62 (M): H 8.188 8.188 8.042 0.146 RESID 63 (T): N 115.445 115.445 113.756 1.689 RESID 63 (T): HA 3.947 3.947 4.016 -0.069 RESID 63 (T): CA 66.131 66.131 65.634 0.497 RESID 63 (T): CB 69.288 69.288 68.916 0.372 RESID 63 (T): H 8.561 8.561 8.573 -0.012 RESID 64 (K): N 118.359 118.359 118.725 -0.366 RESID 64 (K): HA 3.995 3.995 4.191 -0.196 RESID 64 (K): CA 56.222 56.222 55.558 0.664 RESID 64 (K): CB 31.144 31.144 32.434 -1.290 RESID 64 (K): H 7.566 7.566 7.531 0.035 RESID 65 (R): N 117.228 117.228 116.647 0.581 RESID 65 (R): HA 3.272 3.272 4.035 -0.763 RESID 65 (R): CA 56.344 56.344 56.239 0.105 RESID 65 (R): CB 26.420 26.420 26.892 -0.472 RESID 65 (R): H 7.495 7.495 7.656 -0.161 RESID 66 (L): N 113.387 113.387 117.591 -4.204 RESID 66 (L): HA 4.225 4.225 4.375 -0.150 RESID 66 (L): CA 55.221 55.221 54.396 0.825 RESID 66 (L): CB 41.930 41.930 41.894 0.036 RESID 66 (L): H 7.446 7.446 8.461 -1.016 RESID 67 (Y): N 112.524 112.524 114.656 -2.132 RESID 67 (Y): HA 5.199 5.199 4.454 0.745 RESID 67 (Y): CA 53.662 53.662 54.557 -0.895 RESID 67 (Y): CB 39.181 39.181 39.747 -0.566 RESID 67 (Y): H 6.193 6.193 7.086 -0.893 RESID 68 (D): N 123.815 123.815 121.498 2.317 RESID 68 (D): HA 4.418 4.418 4.286 0.132 RESID 68 (D): CA 54.174 54.174 54.271 -0.097 RESID 68 (D): CB 42.901 42.901 42.878 0.023 RESID 68 (D): H 8.656 8.656 8.024 0.632 RESID 69 (E): N 124.512 124.512 125.236 -0.724 RESID 69 (E): HA 4.014 4.014 3.893 0.121 RESID 69 (E): CA 59.606 59.606 58.402 1.204 RESID 69 (E): CB 30.122 30.122 29.680 0.442 RESID 69 (E): H 8.695 8.695 8.921 -0.226 RESID 70 (K): N 115.928 115.928 115.944 -0.016 RESID 70 (K): HA 4.471 4.471 4.466 0.005 RESID 70 (K): CA 57.113 57.113 56.217 0.896 RESID 70 (K): CB 33.430 33.430 33.251 0.180 RESID 70 (K): H 8.233 8.233 8.525 -0.292 RESID 71 (Q): N 122.137 122.137 120.535 1.602 RESID 71 (Q): HA 4.709 4.709 4.675 0.034 RESID 71 (Q): CA 53.981 53.981 54.133 -0.152 RESID 71 (Q): CB 29.264 29.264 27.881 1.383 RESID 71 (Q): H 8.479 8.479 8.818 -0.339 RESID 72 (Q): N 118.771 118.771 123.009 -4.238 RESID 72 (Q): HA 4.712 4.712 4.161 0.551 RESID 72 (Q): CA 59.553 59.553 58.207 1.346 RESID 72 (Q): CB 26.431 26.431 28.776 -2.345 RESID 72 (Q): H 8.470 8.470 8.754 -0.284 RESID 73 (H): N 107.762 107.762 113.741 -5.979 RESID 73 (H): HA 4.591 4.591 4.490 0.101 RESID 73 (H): CA 55.568 55.568 55.917 -0.349 RESID 73 (H): CB 31.140 31.140 30.151 0.988 RESID 73 (H): H 7.580 7.580 8.419 -0.839 RESID 74 (I): N 123.627 123.627 121.672 1.955 RESID 74 (I): HA 4.065 4.065 4.194 -0.129 RESID 74 (I): CA 60.355 60.355 58.857 1.498 RESID 74 (I): CB 36.969 36.969 37.531 -0.561 RESID 74 (I): H 7.997 7.997 7.613 0.384 RESID 75 (V): N 125.536 125.536 127.539 -2.003 RESID 75 (V): HA 3.677 3.677 4.048 -0.371 RESID 75 (V): CA 60.825 60.825 60.605 0.220 RESID 75 (V): CB 32.335 32.335 32.248 0.087 RESID 75 (V): H 8.317 8.317 8.740 -0.423 RESID 76 (Y): N 125.565 125.565 125.449 0.116 RESID 76 (Y): HA 4.651 4.651 4.852 -0.201 RESID 76 (Y): CA 61.439 61.439 58.940 2.499 RESID 76 (Y): CB 38.643 38.643 39.284 -0.641 RESID 76 (Y): H 8.286 8.286 8.564 -0.278 RESID 77 (C): N 116.918 116.918 114.994 1.924 RESID 77 (C): HA 4.792 4.792 4.153 0.639 RESID 77 (C): CA 56.171 56.171 60.229 -4.058 RESID 77 (C): CB 29.070 29.070 26.206 2.864 RESID 77 (C): H 8.469 8.469 8.510 -0.041 RESID 78 (S): N 116.190 116.190 114.091 2.099 RESID 78 (S): HA 4.350 4.350 4.414 -0.064 RESID 78 (S): CA 59.984 59.984 60.817 -0.833 RESID 78 (S): CB 63.259 63.259 63.269 -0.010 RESID 78 (S): H 7.806 7.806 8.637 -0.831 RESID 79 (N): HA 4.633 4.633 4.724 -0.091 RESID 79 (N): CA 53.536 53.536 54.524 -0.988 RESID 79 (N): CB 37.889 37.889 39.022 -1.133 RESID 80 (D): N 118.119 118.119 116.819 1.300 RESID 80 (D): HA 4.865 4.865 4.710 0.155 RESID 80 (D): CA 53.262 53.262 53.201 0.061 RESID 80 (D): CB 47.111 47.111 42.672 4.439 RESID 80 (D): H 7.695 7.695 7.628 0.067 RESID 81 (L): N 129.630 129.630 121.062 8.568 RESID 81 (L): HA 4.229 4.229 4.617 -0.388 RESID 81 (L): CA 58.210 58.210 55.939 2.271 RESID 81 (L): CB 42.285 42.285 42.711 -0.426 RESID 81 (L): H 8.583 8.583 8.712 -0.129 RESID 82 (L): N 118.377 118.377 121.466 -3.089 RESID 82 (L): HA 3.678 3.678 4.034 -0.356 RESID 82 (L): CA 58.055 58.055 58.529 -0.474 RESID 82 (L): CB 42.490 42.490 41.519 0.971 RESID 82 (L): H 9.935 9.935 7.933 2.002 RESID 83 (G): N 106.970 106.970 104.571 2.399 RESID 83 (G): CA 47.928 47.928 47.197 0.731 RESID 83 (G): H 7.852 7.852 7.969 -0.117 RESID 84 (D): N 123.256 123.256 124.004 -0.748 RESID 84 (D): HA 4.425 4.425 4.476 -0.051 RESID 84 (D): CA 56.925 56.925 57.065 -0.140 RESID 84 (D): CB 40.098 40.098 41.104 -1.006 RESID 84 (D): H 7.606 7.606 7.621 -0.015 RESID 85 (L): N 118.775 118.775 120.428 -1.653 RESID 85 (L): HA 4.147 4.147 4.020 0.127 RESID 85 (L): CA 57.252 57.252 57.827 -0.575 RESID 85 (L): CB 41.605 41.605 41.721 -0.116 RESID 85 (L): H 8.039 8.039 8.333 -0.294 RESID 86 (F): N 117.692 117.692 117.812 -0.120 RESID 86 (F): HA 4.533 4.533 4.293 0.240 RESID 86 (F): CA 56.831 56.831 59.431 -2.600 RESID 86 (F): CB 38.187 38.187 39.540 -1.353 RESID 86 (F): H 8.685 8.685 7.691 0.994 RESID 87 (G): N 108.119 108.119 106.635 1.484 RESID 87 (G): CA 46.403 46.403 45.087 1.316 RESID 87 (G): H 8.341 8.341 7.762 0.579 RESID 88 (V): N 108.539 108.539 115.354 -6.815 RESID 88 (V): HA 5.014 5.014 4.843 0.171 RESID 88 (V): CA 57.074 57.074 58.434 -1.360 RESID 88 (V): CB 34.907 34.907 33.900 1.007 RESID 88 (V): H 7.151 7.151 7.794 -0.643 RESID 89 (P): HA 4.490 4.490 4.732 -0.242 RESID 89 (P): CA 63.290 63.290 63.745 -0.454 RESID 89 (P): CB 32.126 32.126 32.179 -0.053 RESID 90 (S): N 111.503 111.503 110.989 0.514 RESID 90 (S): HA 5.449 5.449 5.077 0.372 RESID 90 (S): CA 56.830 56.830 56.857 -0.027 RESID 90 (S): CB 65.061 65.061 65.538 -0.477 RESID 90 (S): H 7.340 7.340 7.477 -0.137 RESID 91 (F): N 114.715 114.715 119.366 -4.651 RESID 91 (F): HA 4.903 4.903 5.176 -0.273 RESID 91 (F): CA 56.704 56.704 56.042 0.662 RESID 91 (F): CB 40.454 40.454 42.298 -1.844 RESID 91 (F): H 8.490 8.490 8.957 -0.467 RESID 92 (S): N 112.135 112.135 116.988 -4.853 RESID 92 (S): HA 5.815 5.815 5.462 0.353 RESID 92 (S): CA 53.850 53.850 54.871 -1.021 RESID 92 (S): CB 64.337 64.337 64.816 -0.479 RESID 92 (S): H 8.746 8.746 8.674 0.072 RESID 93 (V): N 128.542 128.542 123.866 4.676 RESID 93 (V): HA 4.069 4.069 4.086 -0.017 RESID 93 (V): CA 64.409 64.409 64.639 -0.230 RESID 93 (V): CB 32.670 32.670 31.719 0.951 RESID 93 (V): H 10.537 10.537 8.765 1.772 RESID 94 (K): N 113.211 113.211 116.740 -3.529 RESID 94 (K): HA 4.156 4.156 4.297 -0.141 RESID 94 (K): CA 57.434 57.434 55.385 2.049 RESID 94 (K): CB 32.351 32.351 32.096 0.256 RESID 94 (K): H 8.006 8.006 7.500 0.506 RESID 95 (E): N 120.897 120.897 121.054 -0.157 RESID 95 (E): HA 4.541 4.541 4.448 0.093 RESID 95 (E): CA 54.536 54.536 54.992 -0.456 RESID 95 (E): CB 27.570 27.570 27.746 -0.176 RESID 95 (E): H 7.610 7.610 7.692 -0.082 RESID 96 (H): N 120.577 120.577 122.317 -1.740 RESID 96 (H): CA 59.300 59.300 59.118 0.182 RESID 96 (H): CB 31.294 31.294 29.927 1.367 RESID 96 (H): H 7.573 7.573 7.714 -0.141 RESID 97 (R): HA 4.041 4.041 3.857 0.184 RESID 97 (R): CA 59.364 59.364 58.063 1.301 RESID 97 (R): CB 28.976 28.976 29.101 -0.124 RESID 98 (K): N 119.203 119.203 121.569 -2.366 RESID 98 (K): HA 4.024 4.024 4.406 -0.382 RESID 98 (K): CA 59.445 59.445 58.702 0.743 RESID 98 (K): CB 32.440 32.440 31.973 0.467 RESID 98 (K): H 7.564 7.564 7.253 0.311 RESID 99 (I): N 119.815 119.815 121.066 -1.251 RESID 99 (I): HA 3.158 3.158 3.614 -0.456 RESID 99 (I): CA 65.558 65.558 63.213 2.345 RESID 99 (I): CB 37.203 37.203 36.679 0.524 RESID 99 (I): H 7.534 7.534 7.850 -0.316 RESID 100 (Y): N 117.378 117.378 118.437 -1.059 RESID 100 (Y): HA 3.844 3.844 4.317 -0.473 RESID 100 (Y): CA 62.399 62.399 58.524 3.875 RESID 100 (Y): CB 36.968 36.968 37.129 -0.161 RESID 100 (Y): H 7.822 7.822 8.145 -0.323 RESID 101 (T): N 114.634 114.634 112.573 2.061 RESID 101 (T): HA 3.897 3.897 4.236 -0.339 RESID 101 (T): CA 67.236 67.236 65.868 1.368 RESID 101 (T): CB 68.781 68.781 68.525 0.256 RESID 101 (T): H 8.150 8.150 8.429 -0.279 RESID 102 (M): N 120.935 120.935 121.413 -0.478 RESID 102 (M): HA 3.692 3.692 4.370 -0.678 RESID 102 (M): CA 59.971 59.971 59.166 0.805 RESID 102 (M): CB 30.449 30.449 32.296 -1.847 RESID 102 (M): H 7.741 7.741 7.831 -0.090 RESID 103 (I): N 119.603 119.603 117.776 1.827 RESID 103 (I): HA 3.405 3.405 3.765 -0.360 RESID 103 (I): CA 66.696 66.696 64.166 2.530 RESID 103 (I): CB 37.731 37.731 38.334 -0.603 RESID 103 (I): H 7.924 7.924 7.417 0.507 RESID 104 (Y): N 119.183 119.183 121.201 -2.018 RESID 104 (Y): HA 4.143 4.143 4.166 -0.023 RESID 104 (Y): CA 61.474 61.474 61.281 0.193 RESID 104 (Y): CB 37.360 37.360 38.339 -0.979 RESID 104 (Y): H 8.863 8.863 8.719 0.144 RESID 105 (R): N 116.526 116.526 118.001 -1.475 RESID 105 (R): HA 4.347 4.347 3.814 0.533 RESID 105 (R): CA 58.366 58.366 58.101 0.265 RESID 105 (R): CB 30.345 30.345 30.358 -0.013 RESID 105 (R): H 7.540 7.540 8.110 -0.570 RESID 106 (N): N 117.310 117.310 116.203 1.107 RESID 106 (N): HA 4.828 4.828 4.826 0.002 RESID 106 (N): CA 54.375 54.375 53.171 1.204 RESID 106 (N): CB 41.987 41.987 40.466 1.521 RESID 106 (N): H 8.369 8.369 7.697 0.672 RESID 107 (L): N 118.221 118.221 116.660 1.561 RESID 107 (L): HA 4.998 4.998 5.490 -0.492 RESID 107 (L): CA 53.585 53.585 53.407 0.178 RESID 107 (L): CB 43.653 43.653 43.926 -0.273 RESID 107 (L): H 7.295 7.295 7.073 0.222 RESID 108 (V): N 122.315 122.315 115.771 6.544 RESID 108 (V): HA 3.973 3.973 4.483 -0.510 RESID 108 (V): CA 63.403 63.403 60.571 2.832 RESID 108 (V): CB 32.361 32.361 33.433 -1.072 RESID 108 (V): H 9.067 9.067 8.232 0.835 N HA C CA CB H RESID 5 (N): -3.632 -0.128 ----- 0.327 -0.952 -0.071 RESID 6 (M): 0.797 0.137 ----- -1.702 -0.590 -0.055 RESID 7 (S): 1.177 -0.212 ----- 0.888 0.664 0.270 RESID 8 (V): 1.079 -0.188 ----- 2.054 0.703 0.223 RESID 9 (P): ----- -0.068 ----- -0.124 1.677 ----- RESID 10 (T): -3.171 0.081 ----- -2.826 0.548 -0.014 RESID 11 (D): 1.860 -0.126 ----- -0.183 -1.151 0.093 RESID 12 (G): 1.004 ----- ----- -0.047 ----- 0.406 RESID 13 (A): -2.734 -0.377 ----- 1.252 -1.539 -0.117 RESID 14 (V): 0.108 0.035 ----- 1.470 2.975 -0.142 RESID 15 (T): 3.310 0.106 ----- -1.179 1.132 0.632 RESID 16 (T): -0.797 ----- ----- -1.967 0.918 0.163 RESID 18 (Q): ----- -0.152 ----- 0.486 -0.860 ----- RESID 19 (I): 0.092 -0.019 ----- -0.390 0.386 -0.131 RESID 20 (P): ----- -0.131 ----- 0.355 -1.140 ----- RESID 21 (A): 0.982 0.004 ----- -0.364 -0.326 0.265 RESID 22 (S): 1.029 -0.751 ----- 0.163 0.031 0.575 RESID 23 (E): -1.277 -0.134 ----- 0.318 -0.359 -0.195 RESID 24 (Q): 0.657 ----- ----- 1.210 -0.322 0.767 RESID 25 (E): ----- ----- ----- 0.722 0.070 ----- RESID 26 (T): 1.497 -0.383 ----- 1.586 0.565 0.080 RESID 27 (L): -2.787 0.380 ----- -0.983 1.196 -0.250 RESID 28 (V): -3.455 0.235 ----- -0.826 -0.150 1.011 RESID 29 (R): -1.060 0.389 ----- -0.209 2.083 0.513 RESID 32 (P): ----- -0.095 ----- 1.486 1.164 ----- RESID 33 (L): 1.143 0.092 ----- 0.629 -0.300 0.962 RESID 34 (L): 0.235 -0.015 ----- -0.536 -1.086 0.065 RESID 35 (L): -0.120 0.172 ----- -0.207 0.469 0.307 RESID 36 (K): -1.172 -0.106 ----- -0.096 0.377 -0.405 RESID 37 (L): 4.229 0.024 ----- 2.839 0.513 0.527 RESID 38 (L): 0.778 -0.139 ----- 0.104 -1.749 0.074 RESID 39 (K): 1.129 0.250 ----- 0.907 -0.201 0.758 RESID 40 (S): 2.520 0.057 ----- 0.714 -0.809 0.256 RESID 41 (V): -1.986 0.227 ----- -0.152 -1.588 -0.196 RESID 42 (G): -2.348 ----- ----- 0.479 ----- -0.199 RESID 43 (A): 3.653 0.223 ----- 1.323 -0.433 -0.213 RESID 44 (Q): -4.530 0.315 ----- -0.848 2.020 0.260 RESID 45 (K): -3.598 0.465 ----- -0.260 2.225 -0.247 RESID 46 (D): ----- 0.385 ----- 0.240 0.614 ----- RESID 47 (T): 0.902 0.049 ----- -0.347 0.359 -0.405 RESID 48 (Y): -0.235 -0.213 ----- 2.406 6.070 0.053 RESID 49 (T): -0.081 0.070 ----- 1.500 0.126 0.038 RESID 50 (M): 0.435 0.700 ----- -2.274 -2.311 0.722 RESID 51 (K): 0.535 0.272 ----- 1.087 0.543 -0.097 RESID 52 (E): 1.206 ----- ----- 0.663 1.936 0.589 RESID 53 (V): -0.841 -0.568 ----- 1.531 -0.149 0.823 RESID 54 (L): -2.763 ----- ----- 0.170 0.384 1.171 RESID 55 (F): 6.180 0.360 ----- 1.107 1.105 1.276 RESID 56 (Y): 2.269 -0.421 ----- 0.938 0.340 0.410 RESID 57 (L): 0.526 -0.195 ----- 0.776 0.869 -0.218 RESID 58 (G): 0.471 ----- ----- -0.796 ----- 0.362 RESID 59 (Q): -2.629 -0.223 ----- -0.351 0.385 -0.064 RESID 60 (Y): 2.209 ----- ----- 0.667 -0.000 0.705 RESID 61 (I): -0.090 -0.623 ----- 0.581 -0.234 -0.312 RESID 62 (M): -3.619 -0.546 ----- 1.403 1.459 0.146 RESID 63 (T): 1.689 -0.069 ----- 0.497 0.372 -0.012 RESID 64 (K): -0.366 -0.196 ----- 0.664 -1.290 0.035 RESID 65 (R): 0.581 -0.763 ----- 0.105 -0.472 -0.161 RESID 66 (L): -4.204 -0.150 ----- 0.825 0.036 -1.016 RESID 67 (Y): -2.132 0.745 ----- -0.895 -0.566 -0.893 RESID 68 (D): 2.317 0.132 ----- -0.097 0.023 0.632 RESID 69 (E): -0.724 0.121 ----- 1.204 0.442 -0.226 RESID 70 (K): -0.016 0.005 ----- 0.896 0.180 -0.292 RESID 71 (Q): 1.602 0.034 ----- -0.152 1.383 -0.339 RESID 72 (Q): -4.238 0.551 ----- 1.346 -2.345 -0.284 RESID 73 (H): -5.979 0.101 ----- -0.349 0.988 -0.839 RESID 74 (I): 1.955 -0.129 ----- 1.498 -0.561 0.384 RESID 75 (V): -2.003 -0.371 ----- 0.220 0.087 -0.423 RESID 76 (Y): 0.116 -0.201 ----- 2.499 -0.641 -0.278 RESID 77 (C): 1.924 0.639 ----- -4.058 2.864 -0.041 RESID 78 (S): 2.099 -0.064 ----- -0.833 -0.010 -0.831 RESID 79 (N): ----- -0.091 ----- -0.988 -1.133 ----- RESID 80 (D): 1.300 0.155 ----- 0.061 4.439 0.067 RESID 81 (L): 8.568 -0.388 ----- 2.271 -0.426 -0.129 RESID 82 (L): -3.089 -0.356 ----- -0.474 0.971 2.002 RESID 83 (G): 2.399 ----- ----- 0.731 ----- -0.117 RESID 84 (D): -0.748 -0.051 ----- -0.140 -1.006 -0.015 RESID 85 (L): -1.653 0.127 ----- -0.575 -0.116 -0.294 RESID 86 (F): -0.120 0.240 ----- -2.600 -1.353 0.994 RESID 87 (G): 1.484 ----- ----- 1.316 ----- 0.579 RESID 88 (V): -6.815 0.171 ----- -1.360 1.007 -0.643 RESID 89 (P): ----- -0.242 ----- -0.454 -0.053 ----- RESID 90 (S): 0.514 0.372 ----- -0.027 -0.477 -0.137 RESID 91 (F): -4.651 -0.273 ----- 0.662 -1.844 -0.467 RESID 92 (S): -4.853 0.353 ----- -1.021 -0.479 0.072 RESID 93 (V): 4.676 -0.017 ----- -0.230 0.951 1.772 RESID 94 (K): -3.529 -0.141 ----- 2.049 0.256 0.506 RESID 95 (E): -0.157 0.093 ----- -0.456 -0.176 -0.082 RESID 96 (H): -1.740 ----- ----- 0.182 1.367 -0.141 RESID 97 (R): ----- 0.184 ----- 1.301 -0.124 ----- RESID 98 (K): -2.366 -0.382 ----- 0.743 0.467 0.311 RESID 99 (I): -1.251 -0.456 ----- 2.345 0.524 -0.316 RESID 100 (Y): -1.059 -0.473 ----- 3.875 -0.161 -0.323 RESID 101 (T): 2.061 -0.339 ----- 1.368 0.256 -0.279 RESID 102 (M): -0.478 -0.678 ----- 0.805 -1.847 -0.090 RESID 103 (I): 1.827 -0.360 ----- 2.530 -0.603 0.507 RESID 104 (Y): -2.018 -0.023 ----- 0.193 -0.979 0.144 RESID 105 (R): -1.475 0.533 ----- 0.265 -0.013 -0.570 RESID 106 (N): 1.107 0.002 ----- 1.204 1.521 0.672 RESID 107 (L): 1.561 -0.492 ----- 0.178 -0.273 0.222 RESID 108 (V): 6.544 -0.510 ----- 2.832 -1.072 0.835 DATA CS_STAT_INFO N RMS: 2.637 ppm Count: 92 Average Difference: 0.133 +/- 2.648 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 100 Average Difference: 0.034 +/- 0.344 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: 1.283 ppm Count: 102 Average Difference: -0.349 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 97 Average Difference: -0.192 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 92 Average Difference: -0.127 +/- 0.533 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.495 -0.195 RESID 4 (T): CA 61.960 61.960 61.964 -0.004 RESID 4 (T): CB 69.667 69.667 69.331 0.336 RESID 5 (N): N 120.955 120.955 121.125 -0.170 RESID 5 (N): HA 4.703 4.703 4.778 -0.075 RESID 5 (N): CA 53.451 53.451 53.051 0.400 RESID 5 (N): CB 38.633 38.633 39.157 -0.524 RESID 5 (N): H 8.547 8.547 8.092 0.455 RESID 6 (M): N 120.865 120.865 120.803 0.062 RESID 6 (M): HA 4.508 4.508 4.617 -0.109 RESID 6 (M): CA 55.464 55.464 55.196 0.268 RESID 6 (M): CB 32.690 32.690 34.658 -1.968 RESID 6 (M): H 8.376 8.376 8.237 0.139 RESID 7 (S): N 117.571 117.571 118.427 -0.856 RESID 7 (S): HA 4.447 4.447 4.763 -0.316 RESID 7 (S): CA 58.409 58.409 58.000 0.409 RESID 7 (S): CB 63.762 63.762 63.183 0.579 RESID 7 (S): H 8.383 8.383 8.439 -0.056 RESID 8 (V): N 123.292 123.292 120.845 2.447 RESID 8 (V): HA 4.445 4.445 4.756 -0.311 RESID 8 (V): CA 59.848 59.848 58.527 1.321 RESID 8 (V): CB 32.663 32.663 33.054 -0.391 RESID 8 (V): H 8.230 8.230 7.719 0.511 RESID 9 (P): HA 4.479 4.479 4.642 -0.163 RESID 9 (P): CA 63.289 63.289 63.027 0.262 RESID 9 (P): CB 32.259 32.259 32.200 0.059 RESID 10 (T): N 114.464 114.464 116.226 -1.762 RESID 10 (T): HA 4.308 4.308 4.244 0.064 RESID 10 (T): CA 61.922 61.922 63.869 -1.947 RESID 10 (T): CB 69.803 69.803 69.201 0.603 RESID 10 (T): H 8.366 8.366 8.383 -0.017 RESID 11 (D): N 122.670 122.670 121.569 1.101 RESID 11 (D): HA 4.596 4.596 4.683 -0.086 RESID 11 (D): CA 54.476 54.476 54.108 0.368 RESID 11 (D): CB 41.106 41.106 41.639 -0.534 RESID 11 (D): H 8.405 8.405 7.836 0.569 RESID 12 (G): N 109.721 109.721 110.142 -0.421 RESID 12 (G): CA 45.317 45.317 45.994 -0.677 RESID 12 (G): H 8.417 8.417 8.935 -0.518 RESID 13 (A): N 123.725 123.725 121.703 2.022 RESID 13 (A): HA 4.321 4.321 4.580 -0.259 RESID 13 (A): CA 52.513 52.513 50.825 1.688 RESID 13 (A): CB 19.270 19.270 20.913 -1.643 RESID 13 (A): H 8.171 8.171 7.493 0.678 RESID 14 (V): N 119.783 119.783 118.116 1.667 RESID 14 (V): HA 4.180 4.180 4.334 -0.154 RESID 14 (V): CA 62.268 62.268 62.593 -0.325 RESID 14 (V): CB 32.799 32.799 32.269 0.530 RESID 14 (V): H 8.253 8.253 8.210 0.043 RESID 15 (T): N 118.563 118.563 121.641 -3.078 RESID 15 (T): HA 4.442 4.442 4.622 -0.180 RESID 15 (T): CA 61.689 61.689 61.354 0.335 RESID 15 (T): CB 69.813 69.813 68.448 1.365 RESID 15 (T): H 8.399 8.399 8.628 -0.229 RESID 16 (T): N 116.582 116.582 115.778 0.804 RESID 16 (T): CA 61.762 61.762 64.312 -2.550 RESID 16 (T): CB 69.914 69.914 68.861 1.053 RESID 16 (T): H 8.265 8.265 7.799 0.466 RESID 18 (Q): HA 4.330 4.330 4.555 -0.225 RESID 18 (Q): CA 55.618 55.618 54.989 0.629 RESID 18 (Q): CB 29.551 29.551 30.437 -0.886 RESID 19 (I): N 124.521 124.521 126.468 -1.947 RESID 19 (I): HA 4.391 4.391 4.356 0.035 RESID 19 (I): CA 58.717 58.717 58.545 0.172 RESID 19 (I): CB 38.465 38.465 38.086 0.379 RESID 19 (I): H 8.311 8.311 8.462 -0.151 RESID 20 (P): HA 4.383 4.383 4.506 -0.123 RESID 20 (P): CA 63.079 63.079 63.178 -0.099 RESID 20 (P): CB 32.211 32.211 31.269 0.942 RESID 21 (A): N 125.242 125.242 127.618 -2.376 RESID 21 (A): HA 4.251 4.251 4.524 -0.273 RESID 21 (A): CA 52.951 52.951 51.295 1.656 RESID 21 (A): CB 19.009 19.009 21.099 -2.090 RESID 21 (A): H 8.583 8.583 8.281 0.302 RESID 22 (S): N 114.635 114.635 115.241 -0.606 RESID 22 (S): HA 3.851 3.851 4.698 -0.847 RESID 22 (S): CA 58.460 58.460 57.967 0.493 RESID 22 (S): CB 63.744 63.744 63.272 0.472 RESID 22 (S): H 8.399 8.399 8.513 -0.114 RESID 23 (E): N 122.663 122.663 126.498 -3.835 RESID 23 (E): HA 4.313 4.313 4.496 -0.183 RESID 23 (E): CA 56.549 56.549 55.742 0.807 RESID 23 (E): CB 29.947 29.947 30.093 -0.146 RESID 23 (E): H 8.488 8.488 8.873 -0.385 RESID 24 (Q): N 120.746 120.746 117.887 2.859 RESID 24 (Q): CA 56.388 56.388 56.455 -0.067 RESID 24 (Q): CB 29.579 29.579 26.587 2.992 RESID 24 (Q): H 8.327 8.327 7.897 0.430 RESID 25 (E): CA 56.318 56.318 57.911 -1.593 RESID 25 (E): CB 30.668 30.668 30.165 0.503 RESID 26 (T): N 118.733 118.733 117.497 1.236 RESID 26 (T): HA 4.118 4.118 4.460 -0.342 RESID 26 (T): CA 63.422 63.422 62.049 1.373 RESID 26 (T): CB 69.839 69.839 68.848 0.991 RESID 26 (T): H 8.368 8.368 7.982 0.386 RESID 27 (L): N 126.160 126.160 127.462 -1.302 RESID 27 (L): HA 4.759 4.759 4.679 0.080 RESID 27 (L): CA 53.926 53.926 53.726 0.200 RESID 27 (L): CB 43.175 43.175 43.438 -0.263 RESID 27 (L): H 8.467 8.467 8.537 -0.070 RESID 28 (V): N 117.252 117.252 117.333 -0.081 RESID 28 (V): HA 4.722 4.722 4.391 0.331 RESID 28 (V): CA 59.080 59.080 59.276 -0.196 RESID 28 (V): CB 34.392 34.392 34.168 0.224 RESID 28 (V): H 9.896 9.896 8.990 0.906 RESID 29 (R): N 122.567 122.567 122.862 -0.295 RESID 29 (R): HA 5.218 5.218 4.795 0.423 RESID 29 (R): CA 52.544 52.544 52.523 0.021 RESID 29 (R): CB 32.751 32.751 29.508 3.243 RESID 29 (R): H 9.111 9.111 8.778 0.333 RESID 32 (P): HA 4.094 4.094 4.123 -0.029 RESID 32 (P): CA 67.170 67.170 65.770 1.400 RESID 32 (P): CB 32.741 32.741 31.895 0.846 RESID 33 (L): N 118.835 118.835 118.180 0.655 RESID 33 (L): HA 4.208 4.208 4.087 0.121 RESID 33 (L): CA 58.299 58.299 57.754 0.545 RESID 33 (L): CB 41.232 41.232 41.483 -0.251 RESID 33 (L): H 8.806 8.806 7.796 1.010 RESID 34 (L): N 119.527 119.527 118.893 0.634 RESID 34 (L): HA 4.055 4.055 3.973 0.082 RESID 34 (L): CA 57.006 57.006 57.711 -0.705 RESID 34 (L): CB 40.439 40.439 41.349 -0.910 RESID 34 (L): H 7.749 7.749 7.500 0.249 RESID 35 (L): N 119.928 119.928 119.816 0.112 RESID 35 (L): HA 3.830 3.830 3.641 0.189 RESID 35 (L): CA 58.219 58.219 58.380 -0.161 RESID 35 (L): CB 41.507 41.507 41.052 0.455 RESID 35 (L): H 8.667 8.667 8.738 -0.071 RESID 36 (K): N 118.343 118.343 119.186 -0.843 RESID 36 (K): HA 3.848 3.848 3.955 -0.107 RESID 36 (K): CA 59.677 59.677 59.682 -0.005 RESID 36 (K): CB 32.300 32.300 31.872 0.428 RESID 36 (K): H 7.953 7.953 8.257 -0.304 RESID 37 (L): N 121.579 121.579 118.148 3.431 RESID 37 (L): HA 3.706 3.706 4.010 -0.304 RESID 37 (L): CA 59.875 59.875 57.211 2.664 RESID 37 (L): CB 41.170 41.170 40.693 0.477 RESID 37 (L): H 7.523 7.523 7.062 0.461 RESID 38 (L): N 120.817 120.817 120.490 0.327 RESID 38 (L): HA 3.591 3.591 3.767 -0.176 RESID 38 (L): CA 58.117 58.117 58.266 -0.149 RESID 38 (L): CB 39.584 39.584 41.186 -1.602 RESID 38 (L): H 8.376 8.376 8.494 -0.118 RESID 39 (K): N 117.615 117.615 117.079 0.536 RESID 39 (K): HA 4.305 4.305 4.254 0.051 RESID 39 (K): CA 59.290 59.290 58.327 0.963 RESID 39 (K): CB 32.095 32.095 32.330 -0.235 RESID 39 (K): H 8.825 8.825 8.127 0.698 RESID 40 (S): N 117.257 117.257 114.795 2.462 RESID 40 (S): HA 4.417 4.417 4.314 0.103 RESID 40 (S): CA 61.764 61.764 61.173 0.591 RESID 40 (S): CB 62.840 62.840 63.582 -0.742 RESID 40 (S): H 7.968 7.968 7.682 0.286 RESID 41 (V): N 112.959 112.959 115.203 -2.244 RESID 41 (V): HA 4.797 4.797 4.515 0.282 RESID 41 (V): CA 60.545 60.545 60.989 -0.444 RESID 41 (V): CB 30.873 30.873 32.092 -1.219 RESID 41 (V): H 7.257 7.257 7.399 -0.142 RESID 42 (G): N 106.007 106.007 107.023 -1.016 RESID 42 (G): CA 45.513 45.513 44.792 0.721 RESID 42 (G): H 7.489 7.489 7.536 -0.047 RESID 43 (A): N 125.114 125.114 122.734 2.380 RESID 43 (A): HA 4.005 4.005 3.865 0.140 RESID 43 (A): CA 53.438 53.438 51.177 2.261 RESID 43 (A): CB 18.598 18.598 19.348 -0.750 RESID 43 (A): H 7.285 7.285 7.759 -0.474 RESID 44 (Q): N 117.389 117.389 122.932 -5.543 RESID 44 (Q): HA 4.596 4.596 4.218 0.378 RESID 44 (Q): CA 55.699 55.699 56.751 -1.052 RESID 44 (Q): CB 31.343 31.343 29.158 2.185 RESID 44 (Q): H 8.881 8.881 8.522 0.359 RESID 45 (K): N 117.973 117.973 119.660 -1.687 RESID 45 (K): HA 4.712 4.712 4.423 0.289 RESID 45 (K): CA 55.501 55.501 55.534 -0.033 RESID 45 (K): CB 35.143 35.143 33.346 1.797 RESID 45 (K): H 7.383 7.383 7.905 -0.522 RESID 46 (D): HA 4.980 4.980 4.614 0.366 RESID 46 (D): CA 55.167 55.167 55.242 -0.075 RESID 46 (D): CB 42.182 42.182 41.578 0.604 RESID 47 (T): N 109.235 109.235 109.922 -0.687 RESID 47 (T): HA 5.025 5.025 4.673 0.352 RESID 47 (T): CA 59.584 59.584 61.090 -1.506 RESID 47 (T): CB 71.849 71.849 71.229 0.620 RESID 47 (T): H 6.966 6.966 7.382 -0.416 RESID 48 (Y): N 117.638 117.638 117.816 -0.178 RESID 48 (Y): HA 4.924 4.924 5.086 -0.162 RESID 48 (Y): CA 57.810 57.810 55.366 2.444 RESID 48 (Y): CB 46.248 46.248 39.556 6.692 RESID 48 (Y): H 8.635 8.635 8.083 0.552 RESID 49 (T): N 111.656 111.656 110.373 1.283 RESID 49 (T): HA 5.112 5.112 4.911 0.201 RESID 49 (T): CA 60.730 60.730 59.112 1.618 RESID 49 (T): CB 70.803 70.803 71.581 -0.778 RESID 49 (T): H 9.277 9.277 9.238 0.039 RESID 50 (M): N 121.950 121.950 120.204 1.746 RESID 50 (M): HA 4.481 4.481 4.020 0.461 RESID 50 (M): CA 57.190 57.190 60.164 -2.974 RESID 50 (M): CB 29.949 29.949 32.194 -2.245 RESID 50 (M): H 9.554 9.554 9.035 0.519 RESID 51 (K): N 118.032 118.032 118.757 -0.725 RESID 51 (K): HA 3.965 3.965 3.804 0.161 RESID 51 (K): CA 60.249 60.249 59.497 0.752 RESID 51 (K): CB 32.595 32.595 31.814 0.781 RESID 51 (K): H 8.478 8.478 8.272 0.206 RESID 52 (E): N 120.286 120.286 119.319 0.967 RESID 52 (E): CA 59.621 59.621 59.315 0.306 RESID 52 (E): CB 31.733 31.733 29.782 1.950 RESID 52 (E): H 8.047 8.047 7.650 0.397 RESID 53 (V): N 119.733 119.733 120.409 -0.676 RESID 53 (V): HA 3.388 3.388 3.943 -0.555 RESID 53 (V): CA 68.130 68.130 66.367 1.763 RESID 53 (V): CB 31.205 31.205 30.922 0.283 RESID 53 (V): H 8.383 8.383 7.723 0.660 RESID 54 (L): N 117.367 117.367 120.088 -2.721 RESID 54 (L): CA 58.490 58.490 57.829 0.661 RESID 54 (L): CB 41.216 41.216 41.004 0.212 RESID 54 (L): H 8.612 8.612 7.514 1.098 RESID 55 (F): N 122.765 122.765 116.551 6.214 RESID 55 (F): HA 4.433 4.433 4.087 0.346 RESID 55 (F): CA 61.653 61.653 61.258 0.395 RESID 55 (F): CB 38.700 38.700 38.013 0.687 RESID 55 (F): H 8.427 8.427 7.129 1.298 RESID 56 (Y): N 119.383 119.383 117.308 2.075 RESID 56 (Y): HA 3.942 3.942 4.354 -0.412 RESID 56 (Y): CA 62.948 62.948 61.840 1.109 RESID 56 (Y): CB 38.727 38.727 38.467 0.260 RESID 56 (Y): H 8.628 8.628 8.638 -0.010 RESID 57 (L): N 120.850 120.850 120.558 0.292 RESID 57 (L): HA 3.944 3.944 4.112 -0.168 RESID 57 (L): CA 58.326 58.326 57.401 0.925 RESID 57 (L): CB 42.771 42.771 41.895 0.876 RESID 57 (L): H 8.866 8.866 8.910 -0.044 RESID 58 (G): N 106.768 106.768 106.248 0.520 RESID 58 (G): CA 46.351 46.351 47.110 -0.759 RESID 58 (G): H 8.354 8.354 7.979 0.375 RESID 59 (Q): N 119.028 119.028 121.552 -2.524 RESID 59 (Q): HA 3.854 3.854 4.080 -0.226 RESID 59 (Q): CA 58.288 58.288 58.720 -0.432 RESID 59 (Q): CB 28.461 28.461 28.099 0.362 RESID 59 (Q): H 7.668 7.668 7.725 -0.057 RESID 60 (Y): N 123.972 123.972 121.442 2.530 RESID 60 (Y): CA 62.800 62.800 62.136 0.664 RESID 60 (Y): CB 38.530 38.530 38.526 0.004 RESID 60 (Y): H 8.652 8.652 7.712 0.940 RESID 61 (I): N 118.923 118.923 119.499 -0.576 RESID 61 (I): HA 3.070 3.070 3.663 -0.593 RESID 61 (I): CA 65.899 65.899 65.502 0.397 RESID 61 (I): CB 37.826 37.826 37.984 -0.158 RESID 61 (I): H 8.033 8.033 8.072 -0.039 RESID 62 (M): N 116.136 116.136 118.962 -2.826 RESID 62 (M): HA 3.961 3.961 4.477 -0.516 RESID 62 (M): CA 59.671 59.671 59.123 0.548 RESID 62 (M): CB 33.546 33.546 32.962 0.584 RESID 62 (M): H 8.188 8.188 8.184 0.004 RESID 63 (T): N 115.445 115.445 112.912 2.533 RESID 63 (T): HA 3.947 3.947 4.111 -0.164 RESID 63 (T): CA 66.131 66.131 65.331 0.800 RESID 63 (T): CB 69.288 69.288 68.909 0.379 RESID 63 (T): H 8.561 8.561 8.412 0.149 RESID 64 (K): N 118.359 118.359 119.618 -1.259 RESID 64 (K): HA 3.995 3.995 4.220 -0.225 RESID 64 (K): CA 56.222 56.222 55.327 0.895 RESID 64 (K): CB 31.144 31.144 32.431 -1.287 RESID 64 (K): H 7.566 7.566 7.564 0.002 RESID 65 (R): N 117.228 117.228 116.792 0.436 RESID 65 (R): HA 3.272 3.272 4.037 -0.765 RESID 65 (R): CA 56.344 56.344 56.330 0.015 RESID 65 (R): CB 26.420 26.420 26.950 -0.530 RESID 65 (R): H 7.495 7.495 7.647 -0.152 RESID 66 (L): N 113.387 113.387 117.106 -3.719 RESID 66 (L): HA 4.225 4.225 4.404 -0.179 RESID 66 (L): CA 55.221 55.221 54.589 0.632 RESID 66 (L): CB 41.930 41.930 42.262 -0.332 RESID 66 (L): H 7.446 7.446 8.580 -1.134 RESID 67 (Y): N 112.524 112.524 115.183 -2.659 RESID 67 (Y): HA 5.199 5.199 4.434 0.765 RESID 67 (Y): CA 53.662 53.662 54.593 -0.931 RESID 67 (Y): CB 39.181 39.181 39.540 -0.359 RESID 67 (Y): H 6.193 6.193 7.244 -1.051 RESID 68 (D): N 123.815 123.815 120.901 2.914 RESID 68 (D): HA 4.418 4.418 4.361 0.057 RESID 68 (D): CA 54.174 54.174 53.698 0.476 RESID 68 (D): CB 42.901 42.901 42.761 0.140 RESID 68 (D): H 8.656 8.656 8.200 0.456 RESID 69 (E): N 124.512 124.512 123.584 0.928 RESID 69 (E): HA 4.014 4.014 3.989 0.025 RESID 69 (E): CA 59.606 59.606 58.396 1.210 RESID 69 (E): CB 30.122 30.122 29.637 0.485 RESID 69 (E): H 8.695 8.695 8.555 0.140 RESID 70 (K): N 115.928 115.928 116.165 -0.237 RESID 70 (K): HA 4.471 4.471 4.459 0.012 RESID 70 (K): CA 57.113 57.113 56.048 1.065 RESID 70 (K): CB 33.430 33.430 33.701 -0.271 RESID 70 (K): H 8.233 8.233 8.888 -0.655 RESID 71 (Q): N 122.137 122.137 119.882 2.255 RESID 71 (Q): HA 4.709 4.709 4.640 0.069 RESID 71 (Q): CA 53.981 53.981 54.023 -0.042 RESID 71 (Q): CB 29.264 29.264 29.125 0.139 RESID 71 (Q): H 8.479 8.479 8.051 0.428 RESID 72 (Q): N 118.771 118.771 123.248 -4.477 RESID 72 (Q): HA 4.712 4.712 4.179 0.533 RESID 72 (Q): CA 59.553 59.553 58.535 1.018 RESID 72 (Q): CB 26.431 26.431 28.757 -2.326 RESID 72 (Q): H 8.470 8.470 8.976 -0.506 RESID 73 (H): N 107.762 107.762 112.995 -5.233 RESID 73 (H): HA 4.591 4.591 4.433 0.158 RESID 73 (H): CA 55.568 55.568 55.541 0.027 RESID 73 (H): CB 31.140 31.140 29.812 1.328 RESID 73 (H): H 7.580 7.580 8.511 -0.931 RESID 74 (I): N 123.627 123.627 121.894 1.733 RESID 74 (I): HA 4.065 4.065 4.203 -0.138 RESID 74 (I): CA 60.355 60.355 58.960 1.395 RESID 74 (I): CB 36.969 36.969 37.245 -0.276 RESID 74 (I): H 7.997 7.997 7.415 0.582 RESID 75 (V): N 125.536 125.536 128.010 -2.474 RESID 75 (V): HA 3.677 3.677 4.036 -0.359 RESID 75 (V): CA 60.825 60.825 60.855 -0.030 RESID 75 (V): CB 32.335 32.335 31.707 0.628 RESID 75 (V): H 8.317 8.317 8.785 -0.468 RESID 76 (Y): N 125.565 125.565 127.462 -1.897 RESID 76 (Y): HA 4.651 4.651 4.440 0.211 RESID 76 (Y): CA 61.439 61.439 59.766 1.673 RESID 76 (Y): CB 38.643 38.643 38.858 -0.214 RESID 76 (Y): H 8.286 8.286 8.380 -0.094 RESID 77 (C): N 116.918 116.918 115.911 1.007 RESID 77 (C): HA 4.792 4.792 4.108 0.684 RESID 77 (C): CA 56.171 56.171 60.029 -3.858 RESID 77 (C): CB 29.070 29.070 26.553 2.517 RESID 77 (C): H 8.469 8.469 8.674 -0.205 RESID 78 (S): N 116.190 116.190 115.464 0.726 RESID 78 (S): HA 4.350 4.350 4.426 -0.076 RESID 78 (S): CA 59.984 59.984 60.837 -0.853 RESID 78 (S): CB 63.259 63.259 63.312 -0.053 RESID 78 (S): H 7.806 7.806 8.840 -1.034 RESID 79 (N): HA 4.633 4.633 4.960 -0.327 RESID 79 (N): CA 53.536 53.536 53.456 0.080 RESID 79 (N): CB 37.889 37.889 39.097 -1.208 RESID 80 (D): N 118.119 118.119 117.674 0.445 RESID 80 (D): HA 4.865 4.865 4.872 -0.007 RESID 80 (D): CA 53.262 53.262 52.587 0.675 RESID 80 (D): CB 47.111 47.111 43.302 3.809 RESID 80 (D): H 7.695 7.695 7.579 0.116 RESID 81 (L): N 129.630 129.630 122.816 6.814 RESID 81 (L): HA 4.229 4.229 4.398 -0.169 RESID 81 (L): CA 58.210 58.210 56.680 1.530 RESID 81 (L): CB 42.285 42.285 42.099 0.187 RESID 81 (L): H 8.583 8.583 8.726 -0.143 RESID 82 (L): N 118.377 118.377 121.332 -2.955 RESID 82 (L): HA 3.678 3.678 4.061 -0.383 RESID 82 (L): CA 58.055 58.055 58.632 -0.577 RESID 82 (L): CB 42.490 42.490 41.321 1.169 RESID 82 (L): H 9.935 9.935 9.210 0.725 RESID 83 (G): N 106.970 106.970 103.909 3.061 RESID 83 (G): CA 47.928 47.928 47.307 0.621 RESID 83 (G): H 7.852 7.852 8.669 -0.817 RESID 84 (D): N 123.256 123.256 122.750 0.506 RESID 84 (D): HA 4.425 4.425 4.620 -0.195 RESID 84 (D): CA 56.925 56.925 57.133 -0.208 RESID 84 (D): CB 40.098 40.098 41.171 -1.073 RESID 84 (D): H 7.606 7.606 7.697 -0.091 RESID 85 (L): N 118.775 118.775 119.793 -1.018 RESID 85 (L): HA 4.147 4.147 4.103 0.044 RESID 85 (L): CA 57.252 57.252 57.787 -0.535 RESID 85 (L): CB 41.605 41.605 42.070 -0.465 RESID 85 (L): H 8.039 8.039 8.210 -0.171 RESID 86 (F): N 117.692 117.692 118.311 -0.619 RESID 86 (F): HA 4.533 4.533 4.359 0.174 RESID 86 (F): CA 56.831 56.831 59.273 -2.442 RESID 86 (F): CB 38.187 38.187 39.689 -1.502 RESID 86 (F): H 8.685 8.685 7.554 1.131 RESID 87 (G): N 108.119 108.119 107.229 0.890 RESID 87 (G): CA 46.403 46.403 45.078 1.325 RESID 87 (G): H 8.341 8.341 7.591 0.750 RESID 88 (V): N 108.539 108.539 114.744 -6.205 RESID 88 (V): HA 5.014 5.014 4.812 0.202 RESID 88 (V): CA 57.074 57.074 58.325 -1.251 RESID 88 (V): CB 34.907 34.907 33.570 1.337 RESID 88 (V): H 7.151 7.151 7.962 -0.811 RESID 89 (P): HA 4.490 4.490 4.710 -0.220 RESID 89 (P): CA 63.290 63.290 63.667 -0.377 RESID 89 (P): CB 32.126 32.126 32.610 -0.484 RESID 90 (S): N 111.503 111.503 111.713 -0.210 RESID 90 (S): HA 5.449 5.449 5.597 -0.148 RESID 90 (S): CA 56.830 56.830 57.689 -0.859 RESID 90 (S): CB 65.061 65.061 66.885 -1.824 RESID 90 (S): H 7.340 7.340 7.549 -0.209 RESID 91 (F): N 114.715 114.715 120.195 -5.480 RESID 91 (F): HA 4.903 4.903 5.159 -0.256 RESID 91 (F): CA 56.704 56.704 56.172 0.532 RESID 91 (F): CB 40.454 40.454 42.413 -1.960 RESID 91 (F): H 8.490 8.490 9.058 -0.568 RESID 92 (S): N 112.135 112.135 117.399 -5.264 RESID 92 (S): HA 5.815 5.815 5.462 0.353 RESID 92 (S): CA 53.850 53.850 55.012 -1.162 RESID 92 (S): CB 64.337 64.337 64.675 -0.338 RESID 92 (S): H 8.746 8.746 8.719 0.027 RESID 93 (V): N 128.542 128.542 123.605 4.937 RESID 93 (V): HA 4.069 4.069 4.050 0.019 RESID 93 (V): CA 64.409 64.409 64.301 0.108 RESID 93 (V): CB 32.670 32.670 31.670 1.000 RESID 93 (V): H 10.537 10.537 8.893 1.644 RESID 94 (K): N 113.211 113.211 117.404 -4.193 RESID 94 (K): HA 4.156 4.156 4.467 -0.311 RESID 94 (K): CA 57.434 57.434 56.249 1.185 RESID 94 (K): CB 32.351 32.351 32.342 0.009 RESID 94 (K): H 8.006 8.006 7.463 0.543 RESID 95 (E): N 120.897 120.897 120.817 0.080 RESID 95 (E): HA 4.541 4.541 4.573 -0.032 RESID 95 (E): CA 54.536 54.536 55.025 -0.489 RESID 95 (E): CB 27.570 27.570 28.018 -0.448 RESID 95 (E): H 7.610 7.610 7.667 -0.057 RESID 96 (H): N 120.577 120.577 121.819 -1.242 RESID 96 (H): CA 59.300 59.300 59.373 -0.073 RESID 96 (H): CB 31.294 31.294 30.090 1.204 RESID 96 (H): H 7.573 7.573 7.696 -0.123 RESID 97 (R): HA 4.041 4.041 3.719 0.322 RESID 97 (R): CA 59.364 59.364 59.136 0.228 RESID 97 (R): CB 28.976 28.976 29.030 -0.055 RESID 98 (K): N 119.203 119.203 119.746 -0.543 RESID 98 (K): HA 4.024 4.024 4.321 -0.297 RESID 98 (K): CA 59.445 59.445 59.282 0.163 RESID 98 (K): CB 32.440 32.440 31.725 0.715 RESID 98 (K): H 7.564 7.564 7.410 0.154 RESID 99 (I): N 119.815 119.815 121.483 -1.668 RESID 99 (I): HA 3.158 3.158 3.516 -0.358 RESID 99 (I): CA 65.558 65.558 62.765 2.793 RESID 99 (I): CB 37.203 37.203 36.375 0.828 RESID 99 (I): H 7.534 7.534 7.579 -0.045 RESID 100 (Y): N 117.378 117.378 118.286 -0.908 RESID 100 (Y): HA 3.844 3.844 4.233 -0.389 RESID 100 (Y): CA 62.399 62.399 58.744 3.655 RESID 100 (Y): CB 36.968 36.968 37.122 -0.154 RESID 100 (Y): H 7.822 7.822 8.272 -0.450 RESID 101 (T): N 114.634 114.634 113.133 1.501 RESID 101 (T): HA 3.897 3.897 4.156 -0.259 RESID 101 (T): CA 67.236 67.236 65.857 1.379 RESID 101 (T): CB 68.781 68.781 68.437 0.344 RESID 101 (T): H 8.150 8.150 8.743 -0.593 RESID 102 (M): N 120.935 120.935 121.769 -0.834 RESID 102 (M): HA 3.692 3.692 4.366 -0.674 RESID 102 (M): CA 59.971 59.971 59.158 0.813 RESID 102 (M): CB 30.449 30.449 32.245 -1.796 RESID 102 (M): H 7.741 7.741 7.880 -0.139 RESID 103 (I): N 119.603 119.603 118.137 1.466 RESID 103 (I): HA 3.405 3.405 3.773 -0.368 RESID 103 (I): CA 66.696 66.696 64.244 2.452 RESID 103 (I): CB 37.731 37.731 38.314 -0.583 RESID 103 (I): H 7.924 7.924 7.525 0.399 RESID 104 (Y): N 119.183 119.183 121.212 -2.029 RESID 104 (Y): HA 4.143 4.143 4.155 -0.012 RESID 104 (Y): CA 61.474 61.474 61.368 0.106 RESID 104 (Y): CB 37.360 37.360 38.290 -0.930 RESID 104 (Y): H 8.863 8.863 8.738 0.125 RESID 105 (R): N 116.526 116.526 119.083 -2.557 RESID 105 (R): HA 4.347 4.347 3.719 0.628 RESID 105 (R): CA 58.366 58.366 59.031 -0.665 RESID 105 (R): CB 30.345 30.345 30.197 0.148 RESID 105 (R): H 7.540 7.540 8.520 -0.980 RESID 106 (N): N 117.310 117.310 116.235 1.075 RESID 106 (N): HA 4.828 4.828 4.746 0.082 RESID 106 (N): CA 54.375 54.375 53.290 1.085 RESID 106 (N): CB 41.987 41.987 40.188 1.799 RESID 106 (N): H 8.369 8.369 7.713 0.656 RESID 107 (L): N 118.221 118.221 114.977 3.244 RESID 107 (L): HA 4.998 4.998 4.983 0.015 RESID 107 (L): CA 53.585 53.585 53.100 0.485 RESID 107 (L): CB 43.653 43.653 44.612 -0.959 RESID 107 (L): H 7.295 7.295 7.167 0.128 RESID 108 (V): N 122.315 122.315 118.467 3.848 RESID 108 (V): HA 3.973 3.973 4.398 -0.425 RESID 108 (V): CA 63.403 63.403 60.864 2.539 RESID 108 (V): CB 32.361 32.361 32.991 -0.630 RESID 108 (V): H 9.067 9.067 7.861 1.206 N HA C CA CB H RESID 5 (N): -0.170 -0.075 ----- 0.400 -0.524 0.455 RESID 6 (M): 0.062 -0.109 ----- 0.268 -1.968 0.139 RESID 7 (S): -0.856 -0.316 ----- 0.409 0.579 -0.056 RESID 8 (V): 2.447 -0.311 ----- 1.321 -0.391 0.511 RESID 9 (P): ----- -0.163 ----- 0.262 0.059 ----- RESID 10 (T): -1.762 0.064 ----- -1.947 0.603 -0.017 RESID 11 (D): 1.101 -0.086 ----- 0.368 -0.534 0.569 RESID 12 (G): -0.421 ----- ----- -0.677 ----- -0.518 RESID 13 (A): 2.022 -0.259 ----- 1.688 -1.643 0.678 RESID 14 (V): 1.667 -0.154 ----- -0.325 0.530 0.043 RESID 15 (T): -3.078 -0.180 ----- 0.335 1.365 -0.229 RESID 16 (T): 0.804 ----- ----- -2.550 1.053 0.466 RESID 18 (Q): ----- -0.225 ----- 0.629 -0.886 ----- RESID 19 (I): -1.947 0.035 ----- 0.172 0.379 -0.151 RESID 20 (P): ----- -0.123 ----- -0.099 0.942 ----- RESID 21 (A): -2.376 -0.273 ----- 1.656 -2.090 0.302 RESID 22 (S): -0.606 -0.847 ----- 0.493 0.472 -0.114 RESID 23 (E): -3.835 -0.183 ----- 0.807 -0.146 -0.385 RESID 24 (Q): 2.859 ----- ----- -0.067 2.992 0.430 RESID 25 (E): ----- ----- ----- -1.593 0.503 ----- RESID 26 (T): 1.236 -0.342 ----- 1.373 0.991 0.386 RESID 27 (L): -1.302 0.080 ----- 0.200 -0.263 -0.070 RESID 28 (V): -0.081 0.331 ----- -0.196 0.224 0.906 RESID 29 (R): -0.295 0.423 ----- 0.021 3.243 0.333 RESID 32 (P): ----- -0.029 ----- 1.400 0.846 ----- RESID 33 (L): 0.655 0.121 ----- 0.545 -0.251 1.010 RESID 34 (L): 0.634 0.082 ----- -0.705 -0.910 0.249 RESID 35 (L): 0.112 0.189 ----- -0.161 0.455 -0.071 RESID 36 (K): -0.843 -0.107 ----- -0.005 0.428 -0.304 RESID 37 (L): 3.431 -0.304 ----- 2.664 0.477 0.461 RESID 38 (L): 0.327 -0.176 ----- -0.149 -1.602 -0.118 RESID 39 (K): 0.536 0.051 ----- 0.963 -0.235 0.698 RESID 40 (S): 2.462 0.103 ----- 0.591 -0.742 0.286 RESID 41 (V): -2.244 0.282 ----- -0.444 -1.219 -0.142 RESID 42 (G): -1.016 ----- ----- 0.721 ----- -0.047 RESID 43 (A): 2.380 0.140 ----- 2.261 -0.750 -0.474 RESID 44 (Q): -5.543 0.378 ----- -1.052 2.185 0.359 RESID 45 (K): -1.687 0.289 ----- -0.033 1.797 -0.522 RESID 46 (D): ----- 0.366 ----- -0.075 0.604 ----- RESID 47 (T): -0.687 0.352 ----- -1.506 0.620 -0.416 RESID 48 (Y): -0.178 -0.162 ----- 2.444 6.692 0.552 RESID 49 (T): 1.283 0.201 ----- 1.618 -0.778 0.039 RESID 50 (M): 1.746 0.461 ----- -2.974 -2.245 0.519 RESID 51 (K): -0.725 0.161 ----- 0.752 0.781 0.206 RESID 52 (E): 0.967 ----- ----- 0.306 1.950 0.397 RESID 53 (V): -0.676 -0.555 ----- 1.763 0.283 0.660 RESID 54 (L): -2.721 ----- ----- 0.661 0.212 1.098 RESID 55 (F): 6.214 0.346 ----- 0.395 0.687 1.298 RESID 56 (Y): 2.075 -0.412 ----- 1.109 0.260 -0.010 RESID 57 (L): 0.292 -0.168 ----- 0.925 0.876 -0.044 RESID 58 (G): 0.520 ----- ----- -0.759 ----- 0.375 RESID 59 (Q): -2.524 -0.226 ----- -0.432 0.362 -0.057 RESID 60 (Y): 2.530 ----- ----- 0.664 0.004 0.940 RESID 61 (I): -0.576 -0.593 ----- 0.397 -0.158 -0.039 RESID 62 (M): -2.826 -0.516 ----- 0.548 0.584 0.004 RESID 63 (T): 2.533 -0.164 ----- 0.800 0.379 0.149 RESID 64 (K): -1.259 -0.225 ----- 0.895 -1.287 0.002 RESID 65 (R): 0.436 -0.765 ----- 0.015 -0.530 -0.152 RESID 66 (L): -3.719 -0.179 ----- 0.632 -0.332 -1.134 RESID 67 (Y): -2.659 0.765 ----- -0.931 -0.359 -1.051 RESID 68 (D): 2.914 0.057 ----- 0.476 0.140 0.456 RESID 69 (E): 0.928 0.025 ----- 1.210 0.485 0.140 RESID 70 (K): -0.237 0.012 ----- 1.065 -0.271 -0.655 RESID 71 (Q): 2.255 0.069 ----- -0.042 0.139 0.428 RESID 72 (Q): -4.477 0.533 ----- 1.018 -2.326 -0.506 RESID 73 (H): -5.233 0.158 ----- 0.027 1.328 -0.931 RESID 74 (I): 1.733 -0.138 ----- 1.395 -0.276 0.582 RESID 75 (V): -2.474 -0.359 ----- -0.030 0.628 -0.468 RESID 76 (Y): -1.897 0.211 ----- 1.673 -0.214 -0.094 RESID 77 (C): 1.007 0.684 ----- -3.858 2.517 -0.205 RESID 78 (S): 0.726 -0.076 ----- -0.853 -0.053 -1.034 RESID 79 (N): ----- -0.327 ----- 0.080 -1.208 ----- RESID 80 (D): 0.445 -0.007 ----- 0.675 3.809 0.116 RESID 81 (L): 6.814 -0.169 ----- 1.530 0.187 -0.143 RESID 82 (L): -2.955 -0.383 ----- -0.577 1.169 0.725 RESID 83 (G): 3.061 ----- ----- 0.621 ----- -0.817 RESID 84 (D): 0.506 -0.195 ----- -0.208 -1.073 -0.091 RESID 85 (L): -1.018 0.044 ----- -0.535 -0.465 -0.171 RESID 86 (F): -0.619 0.174 ----- -2.442 -1.502 1.131 RESID 87 (G): 0.890 ----- ----- 1.325 ----- 0.750 RESID 88 (V): -6.205 0.202 ----- -1.251 1.337 -0.811 RESID 89 (P): ----- -0.220 ----- -0.377 -0.484 ----- RESID 90 (S): -0.210 -0.148 ----- -0.859 -1.824 -0.209 RESID 91 (F): -5.480 -0.256 ----- 0.532 -1.960 -0.568 RESID 92 (S): -5.264 0.353 ----- -1.162 -0.338 0.027 RESID 93 (V): 4.937 0.019 ----- 0.108 1.000 1.644 RESID 94 (K): -4.193 -0.311 ----- 1.185 0.009 0.543 RESID 95 (E): 0.080 -0.032 ----- -0.489 -0.448 -0.057 RESID 96 (H): -1.242 ----- ----- -0.073 1.204 -0.123 RESID 97 (R): ----- 0.322 ----- 0.228 -0.055 ----- RESID 98 (K): -0.543 -0.297 ----- 0.163 0.715 0.154 RESID 99 (I): -1.668 -0.358 ----- 2.793 0.828 -0.045 RESID 100 (Y): -0.908 -0.389 ----- 3.655 -0.154 -0.450 RESID 101 (T): 1.501 -0.259 ----- 1.379 0.344 -0.593 RESID 102 (M): -0.834 -0.674 ----- 0.813 -1.796 -0.139 RESID 103 (I): 1.466 -0.368 ----- 2.452 -0.583 0.399 RESID 104 (Y): -2.029 -0.012 ----- 0.106 -0.930 0.125 RESID 105 (R): -2.557 0.628 ----- -0.665 0.148 -0.980 RESID 106 (N): 1.075 0.082 ----- 1.085 1.799 0.656 RESID 107 (L): 3.244 0.015 ----- 0.485 -0.959 0.128 RESID 108 (V): 3.848 -0.425 ----- 2.539 -0.630 1.206 DATA CS_STAT_INFO N RMS: 2.482 ppm Count: 92 Average Difference: 0.194 +/- 2.488 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 100 Average Difference: 0.044 +/- 0.335 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: 1.225 ppm Count: 102 Average Difference: -0.314 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.330 ppm Count: 97 Average Difference: -0.156 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 92 Average Difference: -0.093 +/- 0.548 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.363 -0.063 RESID 4 (T): CA 61.960 61.960 62.562 -0.602 RESID 4 (T): CB 69.667 69.667 67.695 1.972 RESID 5 (N): N 120.955 120.955 123.784 -2.829 RESID 5 (N): HA 4.703 4.703 4.841 -0.138 RESID 5 (N): CA 53.451 53.451 53.170 0.281 RESID 5 (N): CB 38.633 38.633 39.504 -0.871 RESID 5 (N): H 8.547 8.547 8.077 0.470 RESID 6 (M): N 120.865 120.865 121.306 -0.441 RESID 6 (M): HA 4.508 4.508 4.731 -0.223 RESID 6 (M): CA 55.464 55.464 54.984 0.480 RESID 6 (M): CB 32.690 32.690 33.531 -0.841 RESID 6 (M): H 8.376 8.376 8.479 -0.103 RESID 7 (S): N 117.571 117.571 118.340 -0.769 RESID 7 (S): HA 4.447 4.447 4.669 -0.222 RESID 7 (S): CA 58.409 58.409 58.063 0.346 RESID 7 (S): CB 63.762 63.762 63.691 0.071 RESID 7 (S): H 8.383 8.383 8.465 -0.082 RESID 8 (V): N 123.292 123.292 121.874 1.418 RESID 8 (V): HA 4.445 4.445 4.665 -0.220 RESID 8 (V): CA 59.848 59.848 58.885 0.963 RESID 8 (V): CB 32.663 32.663 31.960 0.703 RESID 8 (V): H 8.230 8.230 7.751 0.479 RESID 9 (P): HA 4.479 4.479 4.389 0.090 RESID 9 (P): CA 63.289 63.289 63.743 -0.454 RESID 9 (P): CB 32.259 32.259 31.506 0.753 RESID 10 (T): N 114.464 114.464 119.762 -5.298 RESID 10 (T): HA 4.308 4.308 4.428 -0.120 RESID 10 (T): CA 61.922 61.922 62.241 -0.319 RESID 10 (T): CB 69.803 69.803 69.453 0.351 RESID 10 (T): H 8.366 8.366 8.073 0.293 RESID 11 (D): N 122.670 122.670 125.735 -3.065 RESID 11 (D): HA 4.596 4.596 4.589 0.007 RESID 11 (D): CA 54.476 54.476 54.704 -0.228 RESID 11 (D): CB 41.106 41.106 41.414 -0.308 RESID 11 (D): H 8.405 8.405 9.000 -0.595 RESID 12 (G): N 109.721 109.721 107.427 2.294 RESID 12 (G): CA 45.317 45.317 44.439 0.878 RESID 12 (G): H 8.417 8.417 7.563 0.854 RESID 13 (A): N 123.725 123.725 123.282 0.443 RESID 13 (A): HA 4.321 4.321 4.427 -0.106 RESID 13 (A): CA 52.513 52.513 52.610 -0.097 RESID 13 (A): CB 19.270 19.270 18.763 0.507 RESID 13 (A): H 8.171 8.171 8.230 -0.059 RESID 14 (V): N 119.783 119.783 116.867 2.916 RESID 14 (V): HA 4.180 4.180 3.801 0.379 RESID 14 (V): CA 62.268 62.268 65.980 -3.712 RESID 14 (V): CB 32.799 32.799 30.912 1.887 RESID 14 (V): H 8.253 8.253 8.027 0.226 RESID 15 (T): N 118.563 118.563 109.128 9.435 RESID 15 (T): HA 4.442 4.442 4.445 -0.003 RESID 15 (T): CA 61.689 61.689 64.069 -2.380 RESID 15 (T): CB 69.813 69.813 69.103 0.711 RESID 15 (T): H 8.399 8.399 7.923 0.476 RESID 16 (T): N 116.582 116.582 117.266 -0.684 RESID 16 (T): CA 61.762 61.762 65.659 -3.897 RESID 16 (T): CB 69.914 69.914 68.814 1.100 RESID 16 (T): H 8.265 8.265 7.661 0.604 RESID 18 (Q): HA 4.330 4.330 4.443 -0.113 RESID 18 (Q): CA 55.618 55.618 54.784 0.834 RESID 18 (Q): CB 29.551 29.551 28.858 0.693 RESID 19 (I): N 124.521 124.521 126.346 -1.825 RESID 19 (I): HA 4.391 4.391 4.397 -0.006 RESID 19 (I): CA 58.717 58.717 58.537 0.180 RESID 19 (I): CB 38.465 38.465 38.291 0.174 RESID 19 (I): H 8.311 8.311 7.996 0.315 RESID 20 (P): HA 4.383 4.383 4.424 -0.041 RESID 20 (P): CA 63.079 63.079 62.534 0.545 RESID 20 (P): CB 32.211 32.211 32.028 0.183 RESID 21 (A): N 125.242 125.242 126.685 -1.443 RESID 21 (A): HA 4.251 4.251 4.300 -0.049 RESID 21 (A): CA 52.951 52.951 52.678 0.273 RESID 21 (A): CB 19.009 19.009 19.515 -0.506 RESID 21 (A): H 8.583 8.583 8.387 0.196 RESID 22 (S): N 114.635 114.635 117.645 -3.010 RESID 22 (S): HA 3.851 3.851 4.409 -0.558 RESID 22 (S): CA 58.460 58.460 58.635 -0.175 RESID 22 (S): CB 63.744 63.744 63.657 0.087 RESID 22 (S): H 8.399 8.399 8.271 0.128 RESID 23 (E): N 122.663 122.663 122.180 0.483 RESID 23 (E): HA 4.313 4.313 4.117 0.196 RESID 23 (E): CA 56.549 56.549 57.145 -0.596 RESID 23 (E): CB 29.947 29.947 29.901 0.046 RESID 23 (E): H 8.488 8.488 8.533 -0.045 RESID 24 (Q): N 120.746 120.746 116.670 4.076 RESID 24 (Q): CA 56.388 56.388 55.796 0.592 RESID 24 (Q): CB 29.579 29.579 28.946 0.633 RESID 24 (Q): H 8.327 8.327 8.164 0.163 RESID 25 (E): CA 56.318 56.318 55.894 0.424 RESID 25 (E): CB 30.668 30.668 30.538 0.130 RESID 26 (T): N 118.733 118.733 119.594 -0.861 RESID 26 (T): HA 4.118 4.118 4.435 -0.317 RESID 26 (T): CA 63.422 63.422 62.227 1.195 RESID 26 (T): CB 69.839 69.839 69.528 0.311 RESID 26 (T): H 8.368 8.368 8.486 -0.118 RESID 27 (L): N 126.160 126.160 127.773 -1.613 RESID 27 (L): HA 4.759 4.759 4.612 0.147 RESID 27 (L): CA 53.926 53.926 54.615 -0.689 RESID 27 (L): CB 43.175 43.175 42.340 0.835 RESID 27 (L): H 8.467 8.467 8.663 -0.196 RESID 28 (V): N 117.252 117.252 118.505 -1.253 RESID 28 (V): HA 4.722 4.722 4.572 0.150 RESID 28 (V): CA 59.080 59.080 60.737 -1.657 RESID 28 (V): CB 34.392 34.392 34.065 0.327 RESID 28 (V): H 9.896 9.896 8.963 0.933 RESID 29 (R): N 122.567 122.567 124.610 -2.043 RESID 29 (R): HA 5.218 5.218 4.676 0.542 RESID 29 (R): CA 52.544 52.544 53.380 -0.836 RESID 29 (R): CB 32.751 32.751 29.986 2.765 RESID 29 (R): H 9.111 9.111 8.608 0.503 RESID 32 (P): HA 4.094 4.094 4.183 -0.089 RESID 32 (P): CA 67.170 67.170 65.558 1.612 RESID 32 (P): CB 32.741 32.741 31.873 0.868 RESID 33 (L): N 118.835 118.835 117.655 1.180 RESID 33 (L): HA 4.208 4.208 3.991 0.217 RESID 33 (L): CA 58.299 58.299 57.482 0.817 RESID 33 (L): CB 41.232 41.232 41.498 -0.266 RESID 33 (L): H 8.806 8.806 8.172 0.634 RESID 34 (L): N 119.527 119.527 118.533 0.994 RESID 34 (L): HA 4.055 4.055 3.979 0.076 RESID 34 (L): CA 57.006 57.006 57.642 -0.636 RESID 34 (L): CB 40.439 40.439 41.556 -1.117 RESID 34 (L): H 7.749 7.749 7.355 0.394 RESID 35 (L): N 119.928 119.928 120.917 -0.989 RESID 35 (L): HA 3.830 3.830 3.861 -0.031 RESID 35 (L): CA 58.219 58.219 58.322 -0.103 RESID 35 (L): CB 41.507 41.507 41.722 -0.215 RESID 35 (L): H 8.667 8.667 8.757 -0.090 RESID 36 (K): N 118.343 118.343 119.840 -1.497 RESID 36 (K): HA 3.848 3.848 3.977 -0.129 RESID 36 (K): CA 59.677 59.677 59.674 0.003 RESID 36 (K): CB 32.300 32.300 31.750 0.550 RESID 36 (K): H 7.953 7.953 8.258 -0.305 RESID 37 (L): N 121.579 121.579 116.894 4.685 RESID 37 (L): HA 3.706 3.706 3.845 -0.139 RESID 37 (L): CA 59.875 59.875 56.941 2.933 RESID 37 (L): CB 41.170 41.170 40.804 0.366 RESID 37 (L): H 7.523 7.523 7.059 0.464 RESID 38 (L): N 120.817 120.817 119.882 0.935 RESID 38 (L): HA 3.591 3.591 3.875 -0.284 RESID 38 (L): CA 58.117 58.117 57.658 0.459 RESID 38 (L): CB 39.584 39.584 41.020 -1.436 RESID 38 (L): H 8.376 8.376 8.247 0.129 RESID 39 (K): N 117.615 117.615 120.087 -2.472 RESID 39 (K): HA 4.305 4.305 4.096 0.209 RESID 39 (K): CA 59.290 59.290 58.388 0.902 RESID 39 (K): CB 32.095 32.095 31.983 0.112 RESID 39 (K): H 8.825 8.825 8.561 0.264 RESID 40 (S): N 117.257 117.257 115.975 1.282 RESID 40 (S): HA 4.417 4.417 4.334 0.083 RESID 40 (S): CA 61.764 61.764 61.379 0.385 RESID 40 (S): CB 62.840 62.840 63.423 -0.583 RESID 40 (S): H 7.968 7.968 7.738 0.230 RESID 41 (V): N 112.959 112.959 113.865 -0.906 RESID 41 (V): HA 4.797 4.797 4.622 0.175 RESID 41 (V): CA 60.545 60.545 60.815 -0.270 RESID 41 (V): CB 30.873 30.873 31.995 -1.122 RESID 41 (V): H 7.257 7.257 7.381 -0.124 RESID 42 (G): N 106.007 106.007 108.294 -2.287 RESID 42 (G): CA 45.513 45.513 45.072 0.441 RESID 42 (G): H 7.489 7.489 7.747 -0.258 RESID 43 (A): N 125.114 125.114 121.420 3.694 RESID 43 (A): HA 4.005 4.005 3.967 0.038 RESID 43 (A): CA 53.438 53.438 51.703 1.735 RESID 43 (A): CB 18.598 18.598 19.725 -1.127 RESID 43 (A): H 7.285 7.285 7.720 -0.435 RESID 44 (Q): N 117.389 117.389 121.260 -3.871 RESID 44 (Q): HA 4.596 4.596 4.369 0.227 RESID 44 (Q): CA 55.699 55.699 55.946 -0.247 RESID 44 (Q): CB 31.343 31.343 29.988 1.355 RESID 44 (Q): H 8.881 8.881 8.768 0.113 RESID 45 (K): N 117.973 117.973 121.332 -3.359 RESID 45 (K): HA 4.712 4.712 4.248 0.464 RESID 45 (K): CA 55.501 55.501 55.397 0.104 RESID 45 (K): CB 35.143 35.143 33.418 1.725 RESID 45 (K): H 7.383 7.383 7.842 -0.459 RESID 46 (D): HA 4.980 4.980 4.476 0.504 RESID 46 (D): CA 55.167 55.167 55.039 0.128 RESID 46 (D): CB 42.182 42.182 42.493 -0.311 RESID 47 (T): N 109.235 109.235 109.846 -0.611 RESID 47 (T): HA 5.025 5.025 4.840 0.185 RESID 47 (T): CA 59.584 59.584 59.856 -0.272 RESID 47 (T): CB 71.849 71.849 71.399 0.450 RESID 47 (T): H 6.966 6.966 7.075 -0.109 RESID 48 (Y): N 117.638 117.638 120.093 -2.455 RESID 48 (Y): HA 4.924 4.924 4.827 0.096 RESID 48 (Y): CA 57.810 57.810 56.666 1.144 RESID 48 (Y): CB 46.248 46.248 42.068 4.180 RESID 48 (Y): H 8.635 8.635 8.004 0.631 RESID 49 (T): N 111.656 111.656 112.539 -0.883 RESID 49 (T): HA 5.112 5.112 4.763 0.349 RESID 49 (T): CA 60.730 60.730 59.872 0.858 RESID 49 (T): CB 70.803 70.803 70.574 0.229 RESID 49 (T): H 9.277 9.277 9.675 -0.398 RESID 50 (M): N 121.950 121.950 119.438 2.512 RESID 50 (M): HA 4.481 4.481 4.222 0.259 RESID 50 (M): CA 57.190 57.190 59.422 -2.232 RESID 50 (M): CB 29.949 29.949 32.394 -2.445 RESID 50 (M): H 9.554 9.554 8.725 0.829 RESID 51 (K): N 118.032 118.032 119.498 -1.466 RESID 51 (K): HA 3.965 3.965 3.633 0.332 RESID 51 (K): CA 60.249 60.249 59.817 0.432 RESID 51 (K): CB 32.595 32.595 31.912 0.683 RESID 51 (K): H 8.478 8.478 9.185 -0.707 RESID 52 (E): N 120.286 120.286 119.108 1.178 RESID 52 (E): CA 59.621 59.621 59.301 0.320 RESID 52 (E): CB 31.733 31.733 29.797 1.936 RESID 52 (E): H 8.047 8.047 7.794 0.253 RESID 53 (V): N 119.733 119.733 120.344 -0.611 RESID 53 (V): HA 3.388 3.388 3.645 -0.257 RESID 53 (V): CA 68.130 68.130 66.456 1.674 RESID 53 (V): CB 31.205 31.205 31.519 -0.314 RESID 53 (V): H 8.383 8.383 7.481 0.902 RESID 54 (L): N 117.367 117.367 120.411 -3.044 RESID 54 (L): CA 58.490 58.490 57.793 0.697 RESID 54 (L): CB 41.216 41.216 41.250 -0.034 RESID 54 (L): H 8.612 8.612 7.942 0.670 RESID 55 (F): N 122.765 122.765 116.845 5.920 RESID 55 (F): HA 4.433 4.433 4.071 0.362 RESID 55 (F): CA 61.653 61.653 60.700 0.953 RESID 55 (F): CB 38.700 38.700 37.766 0.934 RESID 55 (F): H 8.427 8.427 7.813 0.614 RESID 56 (Y): N 119.383 119.383 117.516 1.867 RESID 56 (Y): HA 3.942 3.942 4.264 -0.322 RESID 56 (Y): CA 62.948 62.948 62.224 0.724 RESID 56 (Y): CB 38.727 38.727 38.275 0.452 RESID 56 (Y): H 8.628 8.628 8.606 0.022 RESID 57 (L): N 120.850 120.850 119.886 0.964 RESID 57 (L): HA 3.944 3.944 4.107 -0.163 RESID 57 (L): CA 58.326 58.326 57.381 0.945 RESID 57 (L): CB 42.771 42.771 41.824 0.947 RESID 57 (L): H 8.866 8.866 8.849 0.017 RESID 58 (G): N 106.768 106.768 106.344 0.424 RESID 58 (G): CA 46.351 46.351 47.144 -0.793 RESID 58 (G): H 8.354 8.354 7.915 0.439 RESID 59 (Q): N 119.028 119.028 121.566 -2.538 RESID 59 (Q): HA 3.854 3.854 4.076 -0.222 RESID 59 (Q): CA 58.288 58.288 58.752 -0.464 RESID 59 (Q): CB 28.461 28.461 28.078 0.383 RESID 59 (Q): H 7.668 7.668 7.794 -0.126 RESID 60 (Y): N 123.972 123.972 121.373 2.599 RESID 60 (Y): CA 62.800 62.800 62.057 0.743 RESID 60 (Y): CB 38.530 38.530 38.523 0.007 RESID 60 (Y): H 8.652 8.652 7.769 0.883 RESID 61 (I): N 118.923 118.923 119.641 -0.718 RESID 61 (I): HA 3.070 3.070 3.640 -0.570 RESID 61 (I): CA 65.899 65.899 65.423 0.476 RESID 61 (I): CB 37.826 37.826 37.886 -0.060 RESID 61 (I): H 8.033 8.033 7.809 0.224 RESID 62 (M): N 116.136 116.136 118.724 -2.588 RESID 62 (M): HA 3.961 3.961 4.423 -0.462 RESID 62 (M): CA 59.671 59.671 59.844 -0.173 RESID 62 (M): CB 33.546 33.546 32.823 0.723 RESID 62 (M): H 8.188 8.188 8.471 -0.283 RESID 63 (T): N 115.445 115.445 114.809 0.636 RESID 63 (T): HA 3.947 3.947 4.115 -0.168 RESID 63 (T): CA 66.131 66.131 65.626 0.505 RESID 63 (T): CB 69.288 69.288 68.763 0.526 RESID 63 (T): H 8.561 8.561 8.420 0.141 RESID 64 (K): N 118.359 118.359 118.417 -0.058 RESID 64 (K): HA 3.995 3.995 4.210 -0.215 RESID 64 (K): CA 56.222 56.222 55.450 0.772 RESID 64 (K): CB 31.144 31.144 32.835 -1.691 RESID 64 (K): H 7.566 7.566 7.637 -0.071 RESID 65 (R): N 117.228 117.228 117.827 -0.599 RESID 65 (R): HA 3.272 3.272 3.932 -0.660 RESID 65 (R): CA 56.344 56.344 56.324 0.020 RESID 65 (R): CB 26.420 26.420 27.274 -0.854 RESID 65 (R): H 7.495 7.495 7.626 -0.131 RESID 66 (L): N 113.387 113.387 117.113 -3.726 RESID 66 (L): HA 4.225 4.225 4.340 -0.115 RESID 66 (L): CA 55.221 55.221 54.435 0.785 RESID 66 (L): CB 41.930 41.930 42.105 -0.174 RESID 66 (L): H 7.446 7.446 8.307 -0.861 RESID 67 (Y): N 112.524 112.524 115.467 -2.943 RESID 67 (Y): HA 5.199 5.199 4.574 0.625 RESID 67 (Y): CA 53.662 53.662 54.723 -1.061 RESID 67 (Y): CB 39.181 39.181 39.027 0.154 RESID 67 (Y): H 6.193 6.193 7.094 -0.901 RESID 68 (D): N 123.815 123.815 119.786 4.029 RESID 68 (D): HA 4.418 4.418 4.519 -0.101 RESID 68 (D): CA 54.174 54.174 53.316 0.859 RESID 68 (D): CB 42.901 42.901 42.771 0.130 RESID 68 (D): H 8.656 8.656 8.430 0.226 RESID 69 (E): N 124.512 124.512 120.771 3.741 RESID 69 (E): HA 4.014 4.014 4.163 -0.149 RESID 69 (E): CA 59.606 59.606 57.340 2.266 RESID 69 (E): CB 30.122 30.122 29.755 0.367 RESID 69 (E): H 8.695 8.695 8.452 0.243 RESID 70 (K): N 115.928 115.928 116.424 -0.496 RESID 70 (K): HA 4.471 4.471 4.388 0.083 RESID 70 (K): CA 57.113 57.113 56.265 0.848 RESID 70 (K): CB 33.430 33.430 33.441 -0.011 RESID 70 (K): H 8.233 8.233 8.399 -0.166 RESID 71 (Q): N 122.137 122.137 118.859 3.278 RESID 71 (Q): HA 4.709 4.709 4.463 0.246 RESID 71 (Q): CA 53.981 53.981 54.636 -0.655 RESID 71 (Q): CB 29.264 29.264 31.636 -2.372 RESID 71 (Q): H 8.479 8.479 8.071 0.408 RESID 72 (Q): N 118.771 118.771 119.018 -0.247 RESID 72 (Q): HA 4.712 4.712 4.179 0.533 RESID 72 (Q): CA 59.553 59.553 57.552 2.001 RESID 72 (Q): CB 26.431 26.431 29.540 -3.109 RESID 72 (Q): H 8.470 8.470 8.587 -0.117 RESID 73 (H): N 107.762 107.762 115.283 -7.521 RESID 73 (H): HA 4.591 4.591 4.510 0.081 RESID 73 (H): CA 55.568 55.568 56.190 -0.622 RESID 73 (H): CB 31.140 31.140 30.037 1.103 RESID 73 (H): H 7.580 7.580 8.181 -0.601 RESID 74 (I): N 123.627 123.627 120.867 2.760 RESID 74 (I): HA 4.065 4.065 4.557 -0.492 RESID 74 (I): CA 60.355 60.355 59.005 1.350 RESID 74 (I): CB 36.969 36.969 38.807 -1.838 RESID 74 (I): H 7.997 7.997 7.456 0.541 RESID 75 (V): N 125.536 125.536 126.394 -0.858 RESID 75 (V): HA 3.677 3.677 4.408 -0.731 RESID 75 (V): CA 60.825 60.825 60.966 -0.141 RESID 75 (V): CB 32.335 32.335 33.671 -1.336 RESID 75 (V): H 8.317 8.317 8.451 -0.134 RESID 76 (Y): N 125.565 125.565 125.761 -0.196 RESID 76 (Y): HA 4.651 4.651 4.545 0.106 RESID 76 (Y): CA 61.439 61.439 60.195 1.244 RESID 76 (Y): CB 38.643 38.643 39.623 -0.980 RESID 76 (Y): H 8.286 8.286 8.751 -0.465 RESID 77 (C): N 116.918 116.918 116.138 0.780 RESID 77 (C): HA 4.792 4.792 4.141 0.651 RESID 77 (C): CA 56.171 56.171 59.917 -3.746 RESID 77 (C): CB 29.070 29.070 25.973 3.098 RESID 77 (C): H 8.469 8.469 8.417 0.052 RESID 78 (S): N 116.190 116.190 116.048 0.142 RESID 78 (S): HA 4.350 4.350 4.381 -0.031 RESID 78 (S): CA 59.984 59.984 60.389 -0.405 RESID 78 (S): CB 63.259 63.259 63.947 -0.688 RESID 78 (S): H 7.806 7.806 8.479 -0.673 RESID 79 (N): HA 4.633 4.633 4.624 0.009 RESID 79 (N): CA 53.536 53.536 55.013 -1.477 RESID 79 (N): CB 37.889 37.889 38.256 -0.367 RESID 80 (D): N 118.119 118.119 119.167 -1.048 RESID 80 (D): HA 4.865 4.865 4.813 0.052 RESID 80 (D): CA 53.262 53.262 52.825 0.437 RESID 80 (D): CB 47.111 47.111 43.443 3.668 RESID 80 (D): H 7.695 7.695 7.846 -0.151 RESID 81 (L): N 129.630 129.630 121.628 8.002 RESID 81 (L): HA 4.229 4.229 4.482 -0.253 RESID 81 (L): CA 58.210 58.210 55.636 2.574 RESID 81 (L): CB 42.285 42.285 41.967 0.318 RESID 81 (L): H 8.583 8.583 8.512 0.071 RESID 82 (L): N 118.377 118.377 121.796 -3.419 RESID 82 (L): HA 3.678 3.678 4.032 -0.354 RESID 82 (L): CA 58.055 58.055 58.382 -0.327 RESID 82 (L): CB 42.490 42.490 41.485 1.005 RESID 82 (L): H 9.935 9.935 9.248 0.687 RESID 83 (G): N 106.970 106.970 104.667 2.303 RESID 83 (G): CA 47.928 47.928 47.090 0.838 RESID 83 (G): H 7.852 7.852 7.979 -0.127 RESID 84 (D): N 123.256 123.256 123.429 -0.173 RESID 84 (D): HA 4.425 4.425 4.507 -0.082 RESID 84 (D): CA 56.925 56.925 57.041 -0.116 RESID 84 (D): CB 40.098 40.098 40.960 -0.862 RESID 84 (D): H 7.606 7.606 7.500 0.106 RESID 85 (L): N 118.775 118.775 119.391 -0.616 RESID 85 (L): HA 4.147 4.147 3.855 0.292 RESID 85 (L): CA 57.252 57.252 57.468 -0.216 RESID 85 (L): CB 41.605 41.605 41.720 -0.115 RESID 85 (L): H 8.039 8.039 8.248 -0.209 RESID 86 (F): N 117.692 117.692 115.898 1.794 RESID 86 (F): HA 4.533 4.533 4.196 0.337 RESID 86 (F): CA 56.831 56.831 59.803 -2.972 RESID 86 (F): CB 38.187 38.187 39.662 -1.475 RESID 86 (F): H 8.685 8.685 7.486 1.199 RESID 87 (G): N 108.119 108.119 108.555 -0.436 RESID 87 (G): CA 46.403 46.403 45.149 1.254 RESID 87 (G): H 8.341 8.341 7.903 0.438 RESID 88 (V): N 108.539 108.539 114.544 -6.005 RESID 88 (V): HA 5.014 5.014 4.752 0.262 RESID 88 (V): CA 57.074 57.074 58.616 -1.542 RESID 88 (V): CB 34.907 34.907 32.698 2.209 RESID 88 (V): H 7.151 7.151 7.922 -0.771 RESID 89 (P): HA 4.490 4.490 4.741 -0.251 RESID 89 (P): CA 63.290 63.290 62.680 0.610 RESID 89 (P): CB 32.126 32.126 32.637 -0.511 RESID 90 (S): N 111.503 111.503 112.899 -1.396 RESID 90 (S): HA 5.449 5.449 4.688 0.761 RESID 90 (S): CA 56.830 56.830 56.619 0.211 RESID 90 (S): CB 65.061 65.061 64.957 0.104 RESID 90 (S): H 7.340 7.340 7.313 0.027 RESID 91 (F): N 114.715 114.715 119.822 -5.107 RESID 91 (F): HA 4.903 4.903 4.312 0.591 RESID 91 (F): CA 56.704 56.704 55.889 0.815 RESID 91 (F): CB 40.454 40.454 41.403 -0.949 RESID 91 (F): H 8.490 8.490 8.980 -0.490 RESID 92 (S): N 112.135 112.135 116.257 -4.122 RESID 92 (S): HA 5.815 5.815 4.902 0.913 RESID 92 (S): CA 53.850 53.850 55.905 -2.055 RESID 92 (S): CB 64.337 64.337 63.671 0.666 RESID 92 (S): H 8.746 8.746 7.640 1.106 RESID 93 (V): N 128.542 128.542 119.019 9.523 RESID 93 (V): HA 4.069 4.069 4.104 -0.035 RESID 93 (V): CA 64.409 64.409 64.016 0.393 RESID 93 (V): CB 32.670 32.670 31.265 1.405 RESID 93 (V): H 10.537 10.537 7.739 2.798 RESID 94 (K): N 113.211 113.211 117.607 -4.396 RESID 94 (K): HA 4.156 4.156 4.204 -0.048 RESID 94 (K): CA 57.434 57.434 56.317 1.117 RESID 94 (K): CB 32.351 32.351 31.968 0.383 RESID 94 (K): H 8.006 8.006 8.238 -0.232 RESID 95 (E): N 120.897 120.897 119.759 1.138 RESID 95 (E): HA 4.541 4.541 4.381 0.160 RESID 95 (E): CA 54.536 54.536 56.008 -1.472 RESID 95 (E): CB 27.570 27.570 30.055 -2.485 RESID 95 (E): H 7.610 7.610 7.616 -0.006 RESID 96 (H): N 120.577 120.577 121.417 -0.840 RESID 96 (H): CA 59.300 59.300 59.345 -0.045 RESID 96 (H): CB 31.294 31.294 31.358 -0.064 RESID 96 (H): H 7.573 7.573 8.693 -1.120 RESID 97 (R): HA 4.041 4.041 3.870 0.171 RESID 97 (R): CA 59.364 59.364 60.382 -1.018 RESID 97 (R): CB 28.976 28.976 29.959 -0.983 RESID 98 (K): N 119.203 119.203 118.094 1.109 RESID 98 (K): HA 4.024 4.024 3.989 0.035 RESID 98 (K): CA 59.445 59.445 58.539 0.906 RESID 98 (K): CB 32.440 32.440 31.264 1.176 RESID 98 (K): H 7.564 7.564 8.269 -0.705 RESID 99 (I): N 119.815 119.815 120.548 -0.733 RESID 99 (I): HA 3.158 3.158 3.911 -0.753 RESID 99 (I): CA 65.558 65.558 62.080 3.478 RESID 99 (I): CB 37.203 37.203 37.023 0.180 RESID 99 (I): H 7.534 7.534 7.388 0.146 RESID 100 (Y): N 117.378 117.378 118.910 -1.532 RESID 100 (Y): HA 3.844 3.844 4.297 -0.453 RESID 100 (Y): CA 62.399 62.399 59.438 2.961 RESID 100 (Y): CB 36.968 36.968 37.187 -0.219 RESID 100 (Y): H 7.822 7.822 7.648 0.174 RESID 101 (T): N 114.634 114.634 112.169 2.465 RESID 101 (T): HA 3.897 3.897 4.259 -0.362 RESID 101 (T): CA 67.236 67.236 65.706 1.530 RESID 101 (T): CB 68.781 68.781 68.337 0.444 RESID 101 (T): H 8.150 8.150 8.770 -0.620 RESID 102 (M): N 120.935 120.935 121.554 -0.619 RESID 102 (M): HA 3.692 3.692 4.162 -0.470 RESID 102 (M): CA 59.971 59.971 58.907 1.064 RESID 102 (M): CB 30.449 30.449 32.568 -2.119 RESID 102 (M): H 7.741 7.741 7.436 0.305 RESID 103 (I): N 119.603 119.603 117.384 2.219 RESID 103 (I): HA 3.405 3.405 3.873 -0.468 RESID 103 (I): CA 66.696 66.696 64.177 2.519 RESID 103 (I): CB 37.731 37.731 38.532 -0.802 RESID 103 (I): H 7.924 7.924 7.505 0.419 RESID 104 (Y): N 119.183 119.183 121.452 -2.269 RESID 104 (Y): HA 4.143 4.143 4.215 -0.072 RESID 104 (Y): CA 61.474 61.474 61.170 0.304 RESID 104 (Y): CB 37.360 37.360 38.505 -1.145 RESID 104 (Y): H 8.863 8.863 8.570 0.293 RESID 105 (R): N 116.526 116.526 117.446 -0.920 RESID 105 (R): HA 4.347 4.347 3.794 0.553 RESID 105 (R): CA 58.366 58.366 58.225 0.141 RESID 105 (R): CB 30.345 30.345 30.222 0.123 RESID 105 (R): H 7.540 7.540 8.034 -0.494 RESID 106 (N): N 117.310 117.310 115.627 1.683 RESID 106 (N): HA 4.828 4.828 4.768 0.060 RESID 106 (N): CA 54.375 54.375 54.056 0.319 RESID 106 (N): CB 41.987 41.987 41.065 0.922 RESID 106 (N): H 8.369 8.369 7.788 0.581 RESID 107 (L): N 118.221 118.221 117.290 0.931 RESID 107 (L): HA 4.998 4.998 4.919 0.079 RESID 107 (L): CA 53.585 53.585 54.241 -0.656 RESID 107 (L): CB 43.653 43.653 42.987 0.666 RESID 107 (L): H 7.295 7.295 7.341 -0.046 RESID 108 (V): N 122.315 122.315 120.822 1.493 RESID 108 (V): HA 3.973 3.973 4.100 -0.127 RESID 108 (V): CA 63.403 63.403 61.977 1.425 RESID 108 (V): CB 32.361 32.361 31.079 1.282 RESID 108 (V): H 9.067 9.067 7.847 1.220 N HA C CA CB H RESID 5 (N): -2.829 -0.138 ----- 0.281 -0.871 0.470 RESID 6 (M): -0.441 -0.223 ----- 0.480 -0.841 -0.103 RESID 7 (S): -0.769 -0.222 ----- 0.346 0.071 -0.082 RESID 8 (V): 1.418 -0.220 ----- 0.963 0.703 0.479 RESID 9 (P): ----- 0.090 ----- -0.454 0.753 ----- RESID 10 (T): -5.298 -0.120 ----- -0.319 0.351 0.293 RESID 11 (D): -3.065 0.007 ----- -0.228 -0.308 -0.595 RESID 12 (G): 2.294 ----- ----- 0.878 ----- 0.854 RESID 13 (A): 0.443 -0.106 ----- -0.097 0.507 -0.059 RESID 14 (V): 2.916 0.379 ----- -3.712 1.887 0.226 RESID 15 (T): 9.435 -0.003 ----- -2.380 0.711 0.476 RESID 16 (T): -0.684 ----- ----- -3.897 1.100 0.604 RESID 18 (Q): ----- -0.113 ----- 0.834 0.693 ----- RESID 19 (I): -1.825 -0.006 ----- 0.180 0.174 0.315 RESID 20 (P): ----- -0.041 ----- 0.545 0.183 ----- RESID 21 (A): -1.443 -0.049 ----- 0.273 -0.506 0.196 RESID 22 (S): -3.010 -0.558 ----- -0.175 0.087 0.128 RESID 23 (E): 0.483 0.196 ----- -0.596 0.046 -0.045 RESID 24 (Q): 4.076 ----- ----- 0.592 0.633 0.163 RESID 25 (E): ----- ----- ----- 0.424 0.130 ----- RESID 26 (T): -0.861 -0.317 ----- 1.195 0.311 -0.118 RESID 27 (L): -1.613 0.147 ----- -0.689 0.835 -0.196 RESID 28 (V): -1.253 0.150 ----- -1.657 0.327 0.933 RESID 29 (R): -2.043 0.542 ----- -0.836 2.765 0.503 RESID 32 (P): ----- -0.089 ----- 1.612 0.868 ----- RESID 33 (L): 1.180 0.217 ----- 0.817 -0.266 0.634 RESID 34 (L): 0.994 0.076 ----- -0.636 -1.117 0.394 RESID 35 (L): -0.989 -0.031 ----- -0.103 -0.215 -0.090 RESID 36 (K): -1.497 -0.129 ----- 0.003 0.550 -0.305 RESID 37 (L): 4.685 -0.139 ----- 2.933 0.366 0.464 RESID 38 (L): 0.935 -0.284 ----- 0.459 -1.436 0.129 RESID 39 (K): -2.472 0.209 ----- 0.902 0.112 0.264 RESID 40 (S): 1.282 0.083 ----- 0.385 -0.583 0.230 RESID 41 (V): -0.906 0.175 ----- -0.270 -1.122 -0.124 RESID 42 (G): -2.287 ----- ----- 0.441 ----- -0.258 RESID 43 (A): 3.694 0.038 ----- 1.735 -1.127 -0.435 RESID 44 (Q): -3.871 0.227 ----- -0.247 1.355 0.113 RESID 45 (K): -3.359 0.464 ----- 0.104 1.725 -0.459 RESID 46 (D): ----- 0.504 ----- 0.128 -0.311 ----- RESID 47 (T): -0.611 0.185 ----- -0.272 0.450 -0.109 RESID 48 (Y): -2.455 0.096 ----- 1.144 4.180 0.631 RESID 49 (T): -0.883 0.349 ----- 0.858 0.229 -0.398 RESID 50 (M): 2.512 0.259 ----- -2.232 -2.445 0.829 RESID 51 (K): -1.466 0.332 ----- 0.432 0.683 -0.707 RESID 52 (E): 1.178 ----- ----- 0.320 1.936 0.253 RESID 53 (V): -0.611 -0.257 ----- 1.674 -0.314 0.902 RESID 54 (L): -3.044 ----- ----- 0.697 -0.034 0.670 RESID 55 (F): 5.920 0.362 ----- 0.953 0.934 0.614 RESID 56 (Y): 1.867 -0.322 ----- 0.724 0.452 0.022 RESID 57 (L): 0.964 -0.163 ----- 0.945 0.947 0.017 RESID 58 (G): 0.424 ----- ----- -0.793 ----- 0.439 RESID 59 (Q): -2.538 -0.222 ----- -0.464 0.383 -0.126 RESID 60 (Y): 2.599 ----- ----- 0.743 0.007 0.883 RESID 61 (I): -0.718 -0.570 ----- 0.476 -0.060 0.224 RESID 62 (M): -2.588 -0.462 ----- -0.173 0.723 -0.283 RESID 63 (T): 0.636 -0.168 ----- 0.505 0.526 0.141 RESID 64 (K): -0.058 -0.215 ----- 0.772 -1.691 -0.071 RESID 65 (R): -0.599 -0.660 ----- 0.020 -0.854 -0.131 RESID 66 (L): -3.726 -0.115 ----- 0.785 -0.174 -0.861 RESID 67 (Y): -2.943 0.625 ----- -1.061 0.154 -0.901 RESID 68 (D): 4.029 -0.101 ----- 0.859 0.130 0.226 RESID 69 (E): 3.741 -0.149 ----- 2.266 0.367 0.243 RESID 70 (K): -0.496 0.083 ----- 0.848 -0.011 -0.166 RESID 71 (Q): 3.278 0.246 ----- -0.655 -2.372 0.408 RESID 72 (Q): -0.247 0.533 ----- 2.001 -3.109 -0.117 RESID 73 (H): -7.521 0.081 ----- -0.622 1.103 -0.601 RESID 74 (I): 2.760 -0.492 ----- 1.350 -1.838 0.541 RESID 75 (V): -0.858 -0.731 ----- -0.141 -1.336 -0.134 RESID 76 (Y): -0.196 0.106 ----- 1.244 -0.980 -0.465 RESID 77 (C): 0.780 0.651 ----- -3.746 3.098 0.052 RESID 78 (S): 0.142 -0.031 ----- -0.405 -0.688 -0.673 RESID 79 (N): ----- 0.009 ----- -1.477 -0.367 ----- RESID 80 (D): -1.048 0.052 ----- 0.437 3.668 -0.151 RESID 81 (L): 8.002 -0.253 ----- 2.574 0.318 0.071 RESID 82 (L): -3.419 -0.354 ----- -0.327 1.005 0.687 RESID 83 (G): 2.303 ----- ----- 0.838 ----- -0.127 RESID 84 (D): -0.173 -0.082 ----- -0.116 -0.862 0.106 RESID 85 (L): -0.616 0.292 ----- -0.216 -0.115 -0.209 RESID 86 (F): 1.794 0.337 ----- -2.972 -1.475 1.199 RESID 87 (G): -0.436 ----- ----- 1.254 ----- 0.438 RESID 88 (V): -6.005 0.262 ----- -1.542 2.209 -0.771 RESID 89 (P): ----- -0.251 ----- 0.610 -0.511 ----- RESID 90 (S): -1.396 0.761 ----- 0.211 0.104 0.027 RESID 91 (F): -5.107 0.591 ----- 0.815 -0.949 -0.490 RESID 92 (S): -4.122 0.913 ----- -2.055 0.666 1.106 RESID 93 (V): 9.523 -0.035 ----- 0.393 1.405 2.798 RESID 94 (K): -4.396 -0.048 ----- 1.117 0.383 -0.232 RESID 95 (E): 1.138 0.160 ----- -1.472 -2.485 -0.006 RESID 96 (H): -0.840 ----- ----- -0.045 -0.064 -1.120 RESID 97 (R): ----- 0.171 ----- -1.018 -0.983 ----- RESID 98 (K): 1.109 0.035 ----- 0.906 1.176 -0.705 RESID 99 (I): -0.733 -0.753 ----- 3.478 0.180 0.146 RESID 100 (Y): -1.532 -0.453 ----- 2.961 -0.219 0.174 RESID 101 (T): 2.465 -0.362 ----- 1.530 0.444 -0.620 RESID 102 (M): -0.619 -0.470 ----- 1.064 -2.119 0.305 RESID 103 (I): 2.219 -0.468 ----- 2.519 -0.802 0.419 RESID 104 (Y): -2.269 -0.072 ----- 0.304 -1.145 0.293 RESID 105 (R): -0.920 0.553 ----- 0.141 0.123 -0.494 RESID 106 (N): 1.683 0.060 ----- 0.319 0.922 0.581 RESID 107 (L): 0.931 0.079 ----- -0.656 0.666 -0.046 RESID 108 (V): 1.493 -0.127 ----- 1.425 1.282 1.220 DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 92 Average Difference: 0.091 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 100 Average Difference: -0.011 +/- 0.354 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: 1.309 ppm Count: 102 Average Difference: -0.193 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 1.228 ppm Count: 97 Average Difference: -0.138 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 92 Average Difference: -0.119 +/- 0.559 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.336 -0.036 RESID 4 (T): CA 61.960 61.960 62.175 -0.215 RESID 4 (T): CB 69.667 69.667 69.613 0.054 RESID 5 (N): N 120.955 120.955 123.778 -2.823 RESID 5 (N): HA 4.703 4.703 4.644 0.059 RESID 5 (N): CA 53.451 53.451 53.855 -0.404 RESID 5 (N): CB 38.633 38.633 38.661 -0.028 RESID 5 (N): H 8.547 8.547 8.696 -0.149 RESID 6 (M): N 120.865 120.865 122.129 -1.264 RESID 6 (M): HA 4.508 4.508 4.313 0.195 RESID 6 (M): CA 55.464 55.464 56.595 -1.131 RESID 6 (M): CB 32.690 32.690 33.096 -0.406 RESID 6 (M): H 8.376 8.376 8.674 -0.298 RESID 7 (S): N 117.571 117.571 115.550 2.021 RESID 7 (S): HA 4.447 4.447 4.608 -0.161 RESID 7 (S): CA 58.409 58.409 57.233 1.175 RESID 7 (S): CB 63.762 63.762 64.126 -0.364 RESID 7 (S): H 8.383 8.383 7.741 0.642 RESID 8 (V): N 123.292 123.292 122.748 0.544 RESID 8 (V): HA 4.445 4.445 4.612 -0.167 RESID 8 (V): CA 59.848 59.848 57.875 1.973 RESID 8 (V): CB 32.663 32.663 32.291 0.372 RESID 8 (V): H 8.230 8.230 8.185 0.045 RESID 9 (P): HA 4.479 4.479 4.305 0.174 RESID 9 (P): CA 63.289 63.289 65.036 -1.747 RESID 9 (P): CB 32.259 32.259 31.761 0.498 RESID 10 (T): N 114.464 114.464 106.039 8.425 RESID 10 (T): HA 4.308 4.308 4.179 0.129 RESID 10 (T): CA 61.922 61.922 62.341 -0.419 RESID 10 (T): CB 69.803 69.803 68.986 0.817 RESID 10 (T): H 8.366 8.366 7.974 0.392 RESID 11 (D): N 122.670 122.670 122.150 0.520 RESID 11 (D): HA 4.596 4.596 4.303 0.293 RESID 11 (D): CA 54.476 54.476 56.314 -1.838 RESID 11 (D): CB 41.106 41.106 40.105 1.001 RESID 11 (D): H 8.405 8.405 8.048 0.357 RESID 12 (G): N 109.721 109.721 106.898 2.823 RESID 12 (G): CA 45.317 45.317 44.545 0.772 RESID 12 (G): H 8.417 8.417 8.173 0.244 RESID 13 (A): N 123.725 123.725 123.976 -0.251 RESID 13 (A): HA 4.321 4.321 4.440 -0.119 RESID 13 (A): CA 52.513 52.513 52.024 0.489 RESID 13 (A): CB 19.270 19.270 19.858 -0.588 RESID 13 (A): H 8.171 8.171 7.462 0.709 RESID 14 (V): N 119.783 119.783 122.230 -2.447 RESID 14 (V): HA 4.180 4.180 4.163 0.017 RESID 14 (V): CA 62.268 62.268 61.423 0.845 RESID 14 (V): CB 32.799 32.799 30.040 2.759 RESID 14 (V): H 8.253 8.253 8.330 -0.077 RESID 15 (T): N 118.563 118.563 114.431 4.132 RESID 15 (T): HA 4.442 4.442 4.483 -0.041 RESID 15 (T): CA 61.689 61.689 62.154 -0.465 RESID 15 (T): CB 69.813 69.813 68.729 1.084 RESID 15 (T): H 8.399 8.399 8.181 0.218 RESID 16 (T): N 116.582 116.582 112.385 4.197 RESID 16 (T): CA 61.762 61.762 64.234 -2.472 RESID 16 (T): CB 69.914 69.914 68.740 1.174 RESID 16 (T): H 8.265 8.265 7.785 0.480 RESID 18 (Q): HA 4.330 4.330 4.534 -0.204 RESID 18 (Q): CA 55.618 55.618 54.799 0.819 RESID 18 (Q): CB 29.551 29.551 29.274 0.277 RESID 19 (I): N 124.521 124.521 125.714 -1.193 RESID 19 (I): HA 4.391 4.391 4.399 -0.008 RESID 19 (I): CA 58.717 58.717 58.722 -0.005 RESID 19 (I): CB 38.465 38.465 38.038 0.428 RESID 19 (I): H 8.311 8.311 8.435 -0.124 RESID 20 (P): HA 4.383 4.383 4.408 -0.025 RESID 20 (P): CA 63.079 63.079 63.236 -0.157 RESID 20 (P): CB 32.211 32.211 31.538 0.672 RESID 21 (A): N 125.242 125.242 128.144 -2.902 RESID 21 (A): HA 4.251 4.251 4.624 -0.373 RESID 21 (A): CA 52.951 52.951 51.747 1.204 RESID 21 (A): CB 19.009 19.009 19.955 -0.946 RESID 21 (A): H 8.583 8.583 8.510 0.073 RESID 22 (S): N 114.635 114.635 115.011 -0.376 RESID 22 (S): HA 3.851 3.851 4.531 -0.680 RESID 22 (S): CA 58.460 58.460 57.974 0.486 RESID 22 (S): CB 63.744 63.744 64.788 -1.044 RESID 22 (S): H 8.399 8.399 8.163 0.236 RESID 23 (E): N 122.663 122.663 125.563 -2.900 RESID 23 (E): HA 4.313 4.313 4.407 -0.094 RESID 23 (E): CA 56.549 56.549 55.989 0.560 RESID 23 (E): CB 29.947 29.947 28.820 1.127 RESID 23 (E): H 8.488 8.488 8.780 -0.292 RESID 24 (Q): N 120.746 120.746 123.537 -2.791 RESID 24 (Q): CA 56.388 56.388 56.567 -0.179 RESID 24 (Q): CB 29.579 29.579 29.837 -0.258 RESID 24 (Q): H 8.327 8.327 7.946 0.381 RESID 25 (E): CA 56.318 56.318 55.711 0.607 RESID 25 (E): CB 30.668 30.668 28.521 2.147 RESID 26 (T): N 118.733 118.733 119.888 -1.155 RESID 26 (T): HA 4.118 4.118 4.475 -0.357 RESID 26 (T): CA 63.422 63.422 62.413 1.009 RESID 26 (T): CB 69.839 69.839 69.386 0.453 RESID 26 (T): H 8.368 8.368 8.031 0.337 RESID 27 (L): N 126.160 126.160 128.686 -2.526 RESID 27 (L): HA 4.759 4.759 4.925 -0.166 RESID 27 (L): CA 53.926 53.926 53.918 0.008 RESID 27 (L): CB 43.175 43.175 43.143 0.032 RESID 27 (L): H 8.467 8.467 8.493 -0.026 RESID 28 (V): N 117.252 117.252 117.688 -0.436 RESID 28 (V): HA 4.722 4.722 4.483 0.239 RESID 28 (V): CA 59.080 59.080 60.430 -1.350 RESID 28 (V): CB 34.392 34.392 34.080 0.312 RESID 28 (V): H 9.896 9.896 9.162 0.734 RESID 29 (R): N 122.567 122.567 122.970 -0.403 RESID 29 (R): HA 5.218 5.218 4.857 0.361 RESID 29 (R): CA 52.544 52.544 51.796 0.748 RESID 29 (R): CB 32.751 32.751 28.971 3.780 RESID 29 (R): H 9.111 9.111 8.461 0.650 RESID 32 (P): HA 4.094 4.094 4.232 -0.138 RESID 32 (P): CA 67.170 67.170 65.664 1.506 RESID 32 (P): CB 32.741 32.741 31.594 1.147 RESID 33 (L): N 118.835 118.835 116.737 2.098 RESID 33 (L): HA 4.208 4.208 4.079 0.129 RESID 33 (L): CA 58.299 58.299 57.670 0.629 RESID 33 (L): CB 41.232 41.232 41.388 -0.156 RESID 33 (L): H 8.806 8.806 8.050 0.756 RESID 34 (L): N 119.527 119.527 119.222 0.305 RESID 34 (L): HA 4.055 4.055 4.002 0.053 RESID 34 (L): CA 57.006 57.006 57.862 -0.856 RESID 34 (L): CB 40.439 40.439 41.309 -0.870 RESID 34 (L): H 7.749 7.749 7.498 0.251 RESID 35 (L): N 119.928 119.928 121.001 -1.073 RESID 35 (L): HA 3.830 3.830 4.023 -0.193 RESID 35 (L): CA 58.219 58.219 58.536 -0.317 RESID 35 (L): CB 41.507 41.507 41.591 -0.084 RESID 35 (L): H 8.667 8.667 8.623 0.044 RESID 36 (K): N 118.343 118.343 119.071 -0.728 RESID 36 (K): HA 3.848 3.848 4.003 -0.155 RESID 36 (K): CA 59.677 59.677 59.362 0.315 RESID 36 (K): CB 32.300 32.300 31.827 0.473 RESID 36 (K): H 7.953 7.953 8.329 -0.376 RESID 37 (L): N 121.579 121.579 118.390 3.189 RESID 37 (L): HA 3.706 3.706 4.100 -0.394 RESID 37 (L): CA 59.875 59.875 56.870 3.005 RESID 37 (L): CB 41.170 41.170 40.821 0.349 RESID 37 (L): H 7.523 7.523 7.040 0.483 RESID 38 (L): N 120.817 120.817 120.997 -0.180 RESID 38 (L): HA 3.591 3.591 3.789 -0.198 RESID 38 (L): CA 58.117 58.117 58.155 -0.038 RESID 38 (L): CB 39.584 39.584 41.213 -1.629 RESID 38 (L): H 8.376 8.376 8.439 -0.063 RESID 39 (K): N 117.615 117.615 118.716 -1.101 RESID 39 (K): HA 4.305 4.305 4.186 0.119 RESID 39 (K): CA 59.290 59.290 58.977 0.312 RESID 39 (K): CB 32.095 32.095 32.529 -0.434 RESID 39 (K): H 8.825 8.825 8.545 0.280 RESID 40 (S): N 117.257 117.257 116.172 1.085 RESID 40 (S): HA 4.417 4.417 4.345 0.072 RESID 40 (S): CA 61.764 61.764 61.096 0.668 RESID 40 (S): CB 62.840 62.840 62.941 -0.100 RESID 40 (S): H 7.968 7.968 7.982 -0.014 RESID 41 (V): N 112.959 112.959 115.780 -2.821 RESID 41 (V): HA 4.797 4.797 4.564 0.233 RESID 41 (V): CA 60.545 60.545 61.041 -0.496 RESID 41 (V): CB 30.873 30.873 31.879 -1.006 RESID 41 (V): H 7.257 7.257 7.359 -0.102 RESID 42 (G): N 106.007 106.007 106.904 -0.897 RESID 42 (G): CA 45.513 45.513 44.718 0.795 RESID 42 (G): H 7.489 7.489 7.488 0.001 RESID 43 (A): N 125.114 125.114 122.405 2.709 RESID 43 (A): HA 4.005 4.005 3.927 0.078 RESID 43 (A): CA 53.438 53.438 51.063 2.375 RESID 43 (A): CB 18.598 18.598 18.509 0.088 RESID 43 (A): H 7.285 7.285 7.411 -0.126 RESID 44 (Q): N 117.389 117.389 122.375 -4.986 RESID 44 (Q): HA 4.596 4.596 4.282 0.314 RESID 44 (Q): CA 55.699 55.699 56.606 -0.907 RESID 44 (Q): CB 31.343 31.343 29.188 2.155 RESID 44 (Q): H 8.881 8.881 8.901 -0.020 RESID 45 (K): N 117.973 117.973 120.457 -2.484 RESID 45 (K): HA 4.712 4.712 4.377 0.335 RESID 45 (K): CA 55.501 55.501 55.743 -0.242 RESID 45 (K): CB 35.143 35.143 33.420 1.723 RESID 45 (K): H 7.383 7.383 7.675 -0.292 RESID 46 (D): HA 4.980 4.980 4.557 0.423 RESID 46 (D): CA 55.167 55.167 54.302 0.865 RESID 46 (D): CB 42.182 42.182 42.008 0.174 RESID 47 (T): N 109.235 109.235 108.802 0.433 RESID 47 (T): HA 5.025 5.025 4.305 0.720 RESID 47 (T): CA 59.584 59.584 59.883 -0.299 RESID 47 (T): CB 71.849 71.849 71.172 0.677 RESID 47 (T): H 6.966 6.966 6.933 0.033 RESID 48 (Y): N 117.638 117.638 119.218 -1.580 RESID 48 (Y): HA 4.924 4.924 5.033 -0.109 RESID 48 (Y): CA 57.810 57.810 56.617 1.193 RESID 48 (Y): CB 46.248 46.248 42.180 4.068 RESID 48 (Y): H 8.635 8.635 8.017 0.618 RESID 49 (T): N 111.656 111.656 111.807 -0.151 RESID 49 (T): HA 5.112 5.112 5.132 -0.020 RESID 49 (T): CA 60.730 60.730 59.390 1.340 RESID 49 (T): CB 70.803 70.803 71.203 -0.400 RESID 49 (T): H 9.277 9.277 9.573 -0.296 RESID 50 (M): N 121.950 121.950 120.499 1.451 RESID 50 (M): HA 4.481 4.481 4.134 0.347 RESID 50 (M): CA 57.190 57.190 58.715 -1.525 RESID 50 (M): CB 29.949 29.949 31.251 -1.302 RESID 50 (M): H 9.554 9.554 9.229 0.325 RESID 51 (K): N 118.032 118.032 119.635 -1.603 RESID 51 (K): HA 3.965 3.965 3.932 0.033 RESID 51 (K): CA 60.249 60.249 59.764 0.485 RESID 51 (K): CB 32.595 32.595 32.086 0.509 RESID 51 (K): H 8.478 8.478 8.440 0.038 RESID 52 (E): N 120.286 120.286 118.739 1.547 RESID 52 (E): CA 59.621 59.621 59.109 0.512 RESID 52 (E): CB 31.733 31.733 29.924 1.809 RESID 52 (E): H 8.047 8.047 7.810 0.237 RESID 53 (V): N 119.733 119.733 121.051 -1.318 RESID 53 (V): HA 3.388 3.388 3.741 -0.353 RESID 53 (V): CA 68.130 68.130 66.914 1.216 RESID 53 (V): CB 31.205 31.205 31.270 -0.066 RESID 53 (V): H 8.383 8.383 7.770 0.613 RESID 54 (L): N 117.367 117.367 120.071 -2.704 RESID 54 (L): CA 58.490 58.490 57.770 0.721 RESID 54 (L): CB 41.216 41.216 41.105 0.111 RESID 54 (L): H 8.612 8.612 7.686 0.926 RESID 55 (F): N 122.765 122.765 118.301 4.464 RESID 55 (F): HA 4.433 4.433 4.061 0.372 RESID 55 (F): CA 61.653 61.653 62.126 -0.473 RESID 55 (F): CB 38.700 38.700 38.036 0.664 RESID 55 (F): H 8.427 8.427 7.247 1.180 RESID 56 (Y): N 119.383 119.383 116.992 2.391 RESID 56 (Y): HA 3.942 3.942 4.270 -0.328 RESID 56 (Y): CA 62.948 62.948 61.411 1.536 RESID 56 (Y): CB 38.727 38.727 38.036 0.691 RESID 56 (Y): H 8.628 8.628 8.274 0.354 RESID 57 (L): N 120.850 120.850 120.240 0.610 RESID 57 (L): HA 3.944 3.944 4.061 -0.117 RESID 57 (L): CA 58.326 58.326 57.466 0.860 RESID 57 (L): CB 42.771 42.771 41.854 0.917 RESID 57 (L): H 8.866 8.866 8.880 -0.014 RESID 58 (G): N 106.768 106.768 106.571 0.197 RESID 58 (G): CA 46.351 46.351 47.428 -1.077 RESID 58 (G): H 8.354 8.354 7.922 0.432 RESID 59 (Q): N 119.028 119.028 121.045 -2.017 RESID 59 (Q): HA 3.854 3.854 4.115 -0.261 RESID 59 (Q): CA 58.288 58.288 58.654 -0.366 RESID 59 (Q): CB 28.461 28.461 27.926 0.535 RESID 59 (Q): H 7.668 7.668 7.545 0.123 RESID 60 (Y): N 123.972 123.972 121.571 2.401 RESID 60 (Y): CA 62.800 62.800 62.030 0.770 RESID 60 (Y): CB 38.530 38.530 38.478 0.052 RESID 60 (Y): H 8.652 8.652 7.701 0.951 RESID 61 (I): N 118.923 118.923 119.345 -0.422 RESID 61 (I): HA 3.070 3.070 3.619 -0.549 RESID 61 (I): CA 65.899 65.899 65.165 0.734 RESID 61 (I): CB 37.826 37.826 37.807 0.019 RESID 61 (I): H 8.033 8.033 7.763 0.270 RESID 62 (M): N 116.136 116.136 118.702 -2.566 RESID 62 (M): HA 3.961 3.961 4.404 -0.443 RESID 62 (M): CA 59.671 59.671 57.650 2.021 RESID 62 (M): CB 33.546 33.546 31.501 2.045 RESID 62 (M): H 8.188 8.188 8.448 -0.260 RESID 63 (T): N 115.445 115.445 112.610 2.835 RESID 63 (T): HA 3.947 3.947 4.146 -0.199 RESID 63 (T): CA 66.131 66.131 65.085 1.046 RESID 63 (T): CB 69.288 69.288 68.964 0.324 RESID 63 (T): H 8.561 8.561 8.268 0.293 RESID 64 (K): N 118.359 118.359 118.572 -0.213 RESID 64 (K): HA 3.995 3.995 4.337 -0.342 RESID 64 (K): CA 56.222 56.222 55.400 0.822 RESID 64 (K): CB 31.144 31.144 33.029 -1.885 RESID 64 (K): H 7.566 7.566 7.420 0.146 RESID 65 (R): N 117.228 117.228 116.435 0.793 RESID 65 (R): HA 3.272 3.272 4.097 -0.825 RESID 65 (R): CA 56.344 56.344 56.370 -0.025 RESID 65 (R): CB 26.420 26.420 26.954 -0.534 RESID 65 (R): H 7.495 7.495 7.699 -0.204 RESID 66 (L): N 113.387 113.387 116.303 -2.916 RESID 66 (L): HA 4.225 4.225 4.280 -0.055 RESID 66 (L): CA 55.221 55.221 55.266 -0.045 RESID 66 (L): CB 41.930 41.930 41.925 0.005 RESID 66 (L): H 7.446 7.446 8.229 -0.783 RESID 67 (Y): N 112.524 112.524 114.688 -2.164 RESID 67 (Y): HA 5.199 5.199 4.464 0.735 RESID 67 (Y): CA 53.662 53.662 54.414 -0.752 RESID 67 (Y): CB 39.181 39.181 39.473 -0.292 RESID 67 (Y): H 6.193 6.193 7.306 -1.113 RESID 68 (D): N 123.815 123.815 121.078 2.737 RESID 68 (D): HA 4.418 4.418 4.326 0.092 RESID 68 (D): CA 54.174 54.174 53.814 0.360 RESID 68 (D): CB 42.901 42.901 42.716 0.185 RESID 68 (D): H 8.656 8.656 8.084 0.572 RESID 69 (E): N 124.512 124.512 124.517 -0.005 RESID 69 (E): HA 4.014 4.014 3.936 0.078 RESID 69 (E): CA 59.606 59.606 58.038 1.567 RESID 69 (E): CB 30.122 30.122 29.459 0.663 RESID 69 (E): H 8.695 8.695 8.675 0.020 RESID 70 (K): N 115.928 115.928 116.876 -0.948 RESID 70 (K): HA 4.471 4.471 4.481 -0.010 RESID 70 (K): CA 57.113 57.113 56.209 0.904 RESID 70 (K): CB 33.430 33.430 33.532 -0.102 RESID 70 (K): H 8.233 8.233 8.794 -0.561 RESID 71 (Q): N 122.137 122.137 119.990 2.147 RESID 71 (Q): HA 4.709 4.709 4.640 0.069 RESID 71 (Q): CA 53.981 53.981 54.747 -0.766 RESID 71 (Q): CB 29.264 29.264 29.722 -0.458 RESID 71 (Q): H 8.479 8.479 8.544 -0.065 RESID 72 (Q): N 118.771 118.771 123.411 -4.640 RESID 72 (Q): HA 4.712 4.712 4.217 0.495 RESID 72 (Q): CA 59.553 59.553 58.440 1.113 RESID 72 (Q): CB 26.431 26.431 29.075 -2.644 RESID 72 (Q): H 8.470 8.470 8.844 -0.374 RESID 73 (H): N 107.762 107.762 112.758 -4.996 RESID 73 (H): HA 4.591 4.591 4.511 0.080 RESID 73 (H): CA 55.568 55.568 55.170 0.398 RESID 73 (H): CB 31.140 31.140 29.523 1.617 RESID 73 (H): H 7.580 7.580 8.274 -0.694 RESID 74 (I): N 123.627 123.627 121.027 2.600 RESID 74 (I): HA 4.065 4.065 4.175 -0.110 RESID 74 (I): CA 60.355 60.355 58.495 1.860 RESID 74 (I): CB 36.969 36.969 37.340 -0.371 RESID 74 (I): H 7.997 7.997 7.140 0.857 RESID 75 (V): N 125.536 125.536 127.726 -2.190 RESID 75 (V): HA 3.677 3.677 4.075 -0.398 RESID 75 (V): CA 60.825 60.825 61.382 -0.557 RESID 75 (V): CB 32.335 32.335 32.532 -0.197 RESID 75 (V): H 8.317 8.317 8.761 -0.444 RESID 76 (Y): N 125.565 125.565 126.137 -0.572 RESID 76 (Y): HA 4.651 4.651 4.716 -0.065 RESID 76 (Y): CA 61.439 61.439 59.178 2.261 RESID 76 (Y): CB 38.643 38.643 39.443 -0.800 RESID 76 (Y): H 8.286 8.286 8.742 -0.456 RESID 77 (C): N 116.918 116.918 116.135 0.783 RESID 77 (C): HA 4.792 4.792 3.998 0.794 RESID 77 (C): CA 56.171 56.171 59.955 -3.784 RESID 77 (C): CB 29.070 29.070 26.361 2.709 RESID 77 (C): H 8.469 8.469 8.637 -0.168 RESID 78 (S): N 116.190 116.190 116.406 -0.216 RESID 78 (S): HA 4.350 4.350 4.330 0.020 RESID 78 (S): CA 59.984 59.984 61.178 -1.194 RESID 78 (S): CB 63.259 63.259 63.137 0.122 RESID 78 (S): H 7.806 7.806 8.770 -0.964 RESID 79 (N): HA 4.633 4.633 4.851 -0.218 RESID 79 (N): CA 53.536 53.536 52.774 0.762 RESID 79 (N): CB 37.889 37.889 39.337 -1.448 RESID 80 (D): N 118.119 118.119 118.801 -0.682 RESID 80 (D): HA 4.865 4.865 4.749 0.116 RESID 80 (D): CA 53.262 53.262 52.904 0.358 RESID 80 (D): CB 47.111 47.111 43.300 3.811 RESID 80 (D): H 7.695 7.695 7.257 0.438 RESID 81 (L): N 129.630 129.630 123.691 5.939 RESID 81 (L): HA 4.229 4.229 4.351 -0.122 RESID 81 (L): CA 58.210 58.210 56.263 1.947 RESID 81 (L): CB 42.285 42.285 42.205 0.081 RESID 81 (L): H 8.583 8.583 8.867 -0.284 RESID 82 (L): N 118.377 118.377 120.577 -2.200 RESID 82 (L): HA 3.678 3.678 3.751 -0.073 RESID 82 (L): CA 58.055 58.055 58.123 -0.069 RESID 82 (L): CB 42.490 42.490 41.495 0.995 RESID 82 (L): H 9.935 9.935 9.309 0.626 RESID 83 (G): N 106.970 106.970 104.788 2.182 RESID 83 (G): CA 47.928 47.928 46.997 0.931 RESID 83 (G): H 7.852 7.852 7.814 0.038 RESID 84 (D): N 123.256 123.256 123.271 -0.015 RESID 84 (D): HA 4.425 4.425 4.433 -0.008 RESID 84 (D): CA 56.925 56.925 56.958 -0.033 RESID 84 (D): CB 40.098 40.098 40.947 -0.849 RESID 84 (D): H 7.606 7.606 7.562 0.044 RESID 85 (L): N 118.775 118.775 120.059 -1.284 RESID 85 (L): HA 4.147 4.147 4.020 0.127 RESID 85 (L): CA 57.252 57.252 57.659 -0.407 RESID 85 (L): CB 41.605 41.605 41.778 -0.173 RESID 85 (L): H 8.039 8.039 8.167 -0.128 RESID 86 (F): N 117.692 117.692 114.451 3.241 RESID 86 (F): HA 4.533 4.533 4.350 0.183 RESID 86 (F): CA 56.831 56.831 57.864 -1.034 RESID 86 (F): CB 38.187 38.187 38.985 -0.798 RESID 86 (F): H 8.685 8.685 7.699 0.986 RESID 87 (G): N 108.119 108.119 106.808 1.311 RESID 87 (G): CA 46.403 46.403 45.015 1.388 RESID 87 (G): H 8.341 8.341 8.075 0.266 RESID 88 (V): N 108.539 108.539 114.879 -6.340 RESID 88 (V): HA 5.014 5.014 4.807 0.207 RESID 88 (V): CA 57.074 57.074 58.520 -1.446 RESID 88 (V): CB 34.907 34.907 32.975 1.932 RESID 88 (V): H 7.151 7.151 7.940 -0.789 RESID 89 (P): HA 4.490 4.490 4.657 -0.167 RESID 89 (P): CA 63.290 63.290 64.188 -0.898 RESID 89 (P): CB 32.126 32.126 32.576 -0.450 RESID 90 (S): N 111.503 111.503 110.828 0.675 RESID 90 (S): HA 5.449 5.449 5.713 -0.264 RESID 90 (S): CA 56.830 56.830 57.188 -0.358 RESID 90 (S): CB 65.061 65.061 66.409 -1.348 RESID 90 (S): H 7.340 7.340 7.581 -0.241 RESID 91 (F): N 114.715 114.715 116.550 -1.835 RESID 91 (F): HA 4.903 4.903 5.038 -0.135 RESID 91 (F): CA 56.704 56.704 56.489 0.215 RESID 91 (F): CB 40.454 40.454 42.008 -1.554 RESID 91 (F): H 8.490 8.490 9.153 -0.663 RESID 92 (S): N 112.135 112.135 117.144 -5.009 RESID 92 (S): HA 5.815 5.815 5.281 0.534 RESID 92 (S): CA 53.850 53.850 54.438 -0.588 RESID 92 (S): CB 64.337 64.337 64.887 -0.550 RESID 92 (S): H 8.746 8.746 8.559 0.187 RESID 93 (V): N 128.542 128.542 125.260 3.282 RESID 93 (V): HA 4.069 4.069 4.007 0.062 RESID 93 (V): CA 64.409 64.409 64.413 -0.004 RESID 93 (V): CB 32.670 32.670 31.522 1.148 RESID 93 (V): H 10.537 10.537 8.712 1.825 RESID 94 (K): N 113.211 113.211 119.177 -5.966 RESID 94 (K): HA 4.156 4.156 3.954 0.202 RESID 94 (K): CA 57.434 57.434 57.344 0.090 RESID 94 (K): CB 32.351 32.351 31.764 0.587 RESID 94 (K): H 8.006 8.006 7.574 0.432 RESID 95 (E): N 120.897 120.897 120.473 0.424 RESID 95 (E): HA 4.541 4.541 4.288 0.253 RESID 95 (E): CA 54.536 54.536 55.023 -0.487 RESID 95 (E): CB 27.570 27.570 27.731 -0.161 RESID 95 (E): H 7.610 7.610 7.592 0.018 RESID 96 (H): N 120.577 120.577 121.356 -0.779 RESID 96 (H): CA 59.300 59.300 59.557 -0.257 RESID 96 (H): CB 31.294 31.294 29.600 1.694 RESID 96 (H): H 7.573 7.573 7.697 -0.124 RESID 97 (R): HA 4.041 4.041 3.839 0.202 RESID 97 (R): CA 59.364 59.364 59.023 0.341 RESID 97 (R): CB 28.976 28.976 29.707 -0.731 RESID 98 (K): N 119.203 119.203 120.873 -1.670 RESID 98 (K): HA 4.024 4.024 4.226 -0.202 RESID 98 (K): CA 59.445 59.445 58.658 0.787 RESID 98 (K): CB 32.440 32.440 31.851 0.589 RESID 98 (K): H 7.564 7.564 7.217 0.347 RESID 99 (I): N 119.815 119.815 120.919 -1.104 RESID 99 (I): HA 3.158 3.158 3.759 -0.601 RESID 99 (I): CA 65.558 65.558 63.628 1.930 RESID 99 (I): CB 37.203 37.203 36.615 0.587 RESID 99 (I): H 7.534 7.534 7.744 -0.210 RESID 100 (Y): N 117.378 117.378 117.564 -0.186 RESID 100 (Y): HA 3.844 3.844 4.268 -0.424 RESID 100 (Y): CA 62.399 62.399 59.375 3.024 RESID 100 (Y): CB 36.968 36.968 36.878 0.090 RESID 100 (Y): H 7.822 7.822 7.688 0.134 RESID 101 (T): N 114.634 114.634 113.326 1.308 RESID 101 (T): HA 3.897 3.897 4.195 -0.298 RESID 101 (T): CA 67.236 67.236 65.881 1.355 RESID 101 (T): CB 68.781 68.781 68.410 0.370 RESID 101 (T): H 8.150 8.150 8.140 0.010 RESID 102 (M): N 120.935 120.935 120.781 0.154 RESID 102 (M): HA 3.692 3.692 3.987 -0.295 RESID 102 (M): CA 59.971 59.971 59.135 0.836 RESID 102 (M): CB 30.449 30.449 31.985 -1.536 RESID 102 (M): H 7.741 7.741 7.952 -0.211 RESID 103 (I): N 119.603 119.603 119.324 0.279 RESID 103 (I): HA 3.405 3.405 3.574 -0.169 RESID 103 (I): CA 66.696 66.696 64.480 2.216 RESID 103 (I): CB 37.731 37.731 38.081 -0.350 RESID 103 (I): H 7.924 7.924 7.512 0.412 RESID 104 (Y): N 119.183 119.183 121.842 -2.659 RESID 104 (Y): HA 4.143 4.143 4.098 0.045 RESID 104 (Y): CA 61.474 61.474 61.382 0.092 RESID 104 (Y): CB 37.360 37.360 38.191 -0.831 RESID 104 (Y): H 8.863 8.863 8.782 0.081 RESID 105 (R): N 116.526 116.526 118.475 -1.949 RESID 105 (R): HA 4.347 4.347 3.543 0.804 RESID 105 (R): CA 58.366 58.366 58.738 -0.372 RESID 105 (R): CB 30.345 30.345 30.033 0.312 RESID 105 (R): H 7.540 7.540 8.082 -0.542 RESID 106 (N): N 117.310 117.310 115.635 1.675 RESID 106 (N): HA 4.828 4.828 4.824 0.004 RESID 106 (N): CA 54.375 54.375 52.981 1.394 RESID 106 (N): CB 41.987 41.987 40.669 1.318 RESID 106 (N): H 8.369 8.369 7.875 0.494 RESID 107 (L): N 118.221 118.221 115.658 2.563 RESID 107 (L): HA 4.998 4.998 5.371 -0.373 RESID 107 (L): CA 53.585 53.585 53.001 0.584 RESID 107 (L): CB 43.653 43.653 45.383 -1.730 RESID 107 (L): H 7.295 7.295 7.255 0.040 RESID 108 (V): N 122.315 122.315 116.833 5.482 RESID 108 (V): HA 3.973 3.973 4.490 -0.517 RESID 108 (V): CA 63.403 63.403 61.125 2.278 RESID 108 (V): CB 32.361 32.361 33.077 -0.716 RESID 108 (V): H 9.067 9.067 8.231 0.836 N HA C CA CB H RESID 5 (N): -2.823 0.059 ----- -0.404 -0.028 -0.149 RESID 6 (M): -1.264 0.195 ----- -1.131 -0.406 -0.298 RESID 7 (S): 2.021 -0.161 ----- 1.175 -0.364 0.642 RESID 8 (V): 0.544 -0.167 ----- 1.973 0.372 0.045 RESID 9 (P): ----- 0.174 ----- -1.747 0.498 ----- RESID 10 (T): 8.425 0.129 ----- -0.419 0.817 0.392 RESID 11 (D): 0.520 0.293 ----- -1.838 1.001 0.357 RESID 12 (G): 2.823 ----- ----- 0.772 ----- 0.244 RESID 13 (A): -0.251 -0.119 ----- 0.489 -0.588 0.709 RESID 14 (V): -2.447 0.017 ----- 0.845 2.759 -0.077 RESID 15 (T): 4.132 -0.041 ----- -0.465 1.084 0.218 RESID 16 (T): 4.197 ----- ----- -2.472 1.174 0.480 RESID 18 (Q): ----- -0.204 ----- 0.819 0.277 ----- RESID 19 (I): -1.193 -0.008 ----- -0.005 0.428 -0.124 RESID 20 (P): ----- -0.025 ----- -0.157 0.672 ----- RESID 21 (A): -2.902 -0.373 ----- 1.204 -0.946 0.073 RESID 22 (S): -0.376 -0.680 ----- 0.486 -1.044 0.236 RESID 23 (E): -2.900 -0.094 ----- 0.560 1.127 -0.292 RESID 24 (Q): -2.791 ----- ----- -0.179 -0.258 0.381 RESID 25 (E): ----- ----- ----- 0.607 2.147 ----- RESID 26 (T): -1.155 -0.357 ----- 1.009 0.453 0.337 RESID 27 (L): -2.526 -0.166 ----- 0.008 0.032 -0.026 RESID 28 (V): -0.436 0.239 ----- -1.350 0.312 0.734 RESID 29 (R): -0.403 0.361 ----- 0.748 3.780 0.650 RESID 32 (P): ----- -0.138 ----- 1.506 1.147 ----- RESID 33 (L): 2.098 0.129 ----- 0.629 -0.156 0.756 RESID 34 (L): 0.305 0.053 ----- -0.856 -0.870 0.251 RESID 35 (L): -1.073 -0.193 ----- -0.317 -0.084 0.044 RESID 36 (K): -0.728 -0.155 ----- 0.315 0.473 -0.376 RESID 37 (L): 3.189 -0.394 ----- 3.005 0.349 0.483 RESID 38 (L): -0.180 -0.198 ----- -0.038 -1.629 -0.063 RESID 39 (K): -1.101 0.119 ----- 0.312 -0.434 0.280 RESID 40 (S): 1.085 0.072 ----- 0.668 -0.100 -0.014 RESID 41 (V): -2.821 0.233 ----- -0.496 -1.006 -0.102 RESID 42 (G): -0.897 ----- ----- 0.795 ----- 0.001 RESID 43 (A): 2.709 0.078 ----- 2.375 0.088 -0.126 RESID 44 (Q): -4.986 0.314 ----- -0.907 2.155 -0.020 RESID 45 (K): -2.484 0.335 ----- -0.242 1.723 -0.292 RESID 46 (D): ----- 0.423 ----- 0.865 0.174 ----- RESID 47 (T): 0.433 0.720 ----- -0.299 0.677 0.033 RESID 48 (Y): -1.580 -0.109 ----- 1.193 4.068 0.618 RESID 49 (T): -0.151 -0.020 ----- 1.340 -0.400 -0.296 RESID 50 (M): 1.451 0.347 ----- -1.525 -1.302 0.325 RESID 51 (K): -1.603 0.033 ----- 0.485 0.509 0.038 RESID 52 (E): 1.547 ----- ----- 0.512 1.809 0.237 RESID 53 (V): -1.318 -0.353 ----- 1.216 -0.066 0.613 RESID 54 (L): -2.704 ----- ----- 0.721 0.111 0.926 RESID 55 (F): 4.464 0.372 ----- -0.473 0.664 1.180 RESID 56 (Y): 2.391 -0.328 ----- 1.536 0.691 0.354 RESID 57 (L): 0.610 -0.117 ----- 0.860 0.917 -0.014 RESID 58 (G): 0.197 ----- ----- -1.077 ----- 0.432 RESID 59 (Q): -2.017 -0.261 ----- -0.366 0.535 0.123 RESID 60 (Y): 2.401 ----- ----- 0.770 0.052 0.951 RESID 61 (I): -0.422 -0.549 ----- 0.734 0.019 0.270 RESID 62 (M): -2.566 -0.443 ----- 2.021 2.045 -0.260 RESID 63 (T): 2.835 -0.199 ----- 1.046 0.324 0.293 RESID 64 (K): -0.213 -0.342 ----- 0.822 -1.885 0.146 RESID 65 (R): 0.793 -0.825 ----- -0.025 -0.534 -0.204 RESID 66 (L): -2.916 -0.055 ----- -0.045 0.005 -0.783 RESID 67 (Y): -2.164 0.735 ----- -0.752 -0.292 -1.113 RESID 68 (D): 2.737 0.092 ----- 0.360 0.185 0.572 RESID 69 (E): -0.005 0.078 ----- 1.567 0.663 0.020 RESID 70 (K): -0.948 -0.010 ----- 0.904 -0.102 -0.561 RESID 71 (Q): 2.147 0.069 ----- -0.766 -0.458 -0.065 RESID 72 (Q): -4.640 0.495 ----- 1.113 -2.644 -0.374 RESID 73 (H): -4.996 0.080 ----- 0.398 1.617 -0.694 RESID 74 (I): 2.600 -0.110 ----- 1.860 -0.371 0.857 RESID 75 (V): -2.190 -0.398 ----- -0.557 -0.197 -0.444 RESID 76 (Y): -0.572 -0.065 ----- 2.261 -0.800 -0.456 RESID 77 (C): 0.783 0.794 ----- -3.784 2.709 -0.168 RESID 78 (S): -0.216 0.020 ----- -1.194 0.122 -0.964 RESID 79 (N): ----- -0.218 ----- 0.762 -1.448 ----- RESID 80 (D): -0.682 0.116 ----- 0.358 3.811 0.438 RESID 81 (L): 5.939 -0.122 ----- 1.947 0.081 -0.284 RESID 82 (L): -2.200 -0.073 ----- -0.069 0.995 0.626 RESID 83 (G): 2.182 ----- ----- 0.931 ----- 0.038 RESID 84 (D): -0.015 -0.008 ----- -0.033 -0.849 0.044 RESID 85 (L): -1.284 0.127 ----- -0.407 -0.173 -0.128 RESID 86 (F): 3.241 0.183 ----- -1.034 -0.798 0.986 RESID 87 (G): 1.311 ----- ----- 1.388 ----- 0.266 RESID 88 (V): -6.340 0.207 ----- -1.446 1.932 -0.789 RESID 89 (P): ----- -0.167 ----- -0.898 -0.450 ----- RESID 90 (S): 0.675 -0.264 ----- -0.358 -1.348 -0.241 RESID 91 (F): -1.835 -0.135 ----- 0.215 -1.554 -0.663 RESID 92 (S): -5.009 0.534 ----- -0.588 -0.550 0.187 RESID 93 (V): 3.282 0.062 ----- -0.004 1.148 1.825 RESID 94 (K): -5.966 0.202 ----- 0.090 0.587 0.432 RESID 95 (E): 0.424 0.253 ----- -0.487 -0.161 0.018 RESID 96 (H): -0.779 ----- ----- -0.257 1.694 -0.124 RESID 97 (R): ----- 0.202 ----- 0.341 -0.731 ----- RESID 98 (K): -1.670 -0.202 ----- 0.787 0.589 0.347 RESID 99 (I): -1.104 -0.601 ----- 1.930 0.587 -0.210 RESID 100 (Y): -0.186 -0.424 ----- 3.024 0.090 0.134 RESID 101 (T): 1.308 -0.298 ----- 1.355 0.370 0.010 RESID 102 (M): 0.154 -0.295 ----- 0.836 -1.536 -0.211 RESID 103 (I): 0.279 -0.169 ----- 2.216 -0.350 0.412 RESID 104 (Y): -2.659 0.045 ----- 0.092 -0.831 0.081 RESID 105 (R): -1.949 0.804 ----- -0.372 0.312 -0.542 RESID 106 (N): 1.675 0.004 ----- 1.394 1.318 0.494 RESID 107 (L): 2.563 -0.373 ----- 0.584 -1.730 0.040 RESID 108 (V): 5.482 -0.517 ----- 2.278 -0.716 0.836 DATA CS_STAT_INFO N RMS: 2.598 ppm Count: 92 Average Difference: 0.138 +/- 2.609 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 100 Average Difference: 0.003 +/- 0.348 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: 1.173 ppm Count: 102 Average Difference: -0.327 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 1.215 ppm Count: 97 Average Difference: -0.249 +/- 1.195 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 92 Average Difference: -0.119 +/- 0.480 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.370 -0.070 RESID 4 (T): CA 61.960 61.960 61.670 0.289 RESID 4 (T): CB 69.667 69.667 68.836 0.831 RESID 5 (N): N 120.955 120.955 125.769 -4.814 RESID 5 (N): HA 4.703 4.703 4.818 -0.115 RESID 5 (N): CA 53.451 53.451 52.943 0.508 RESID 5 (N): CB 38.633 38.633 38.940 -0.307 RESID 5 (N): H 8.547 8.547 8.523 0.024 RESID 6 (M): N 120.865 120.865 125.036 -4.171 RESID 6 (M): HA 4.508 4.508 4.722 -0.214 RESID 6 (M): CA 55.464 55.464 54.690 0.775 RESID 6 (M): CB 32.690 32.690 32.917 -0.227 RESID 6 (M): H 8.376 8.376 8.131 0.245 RESID 7 (S): N 117.571 117.571 120.081 -2.510 RESID 7 (S): HA 4.447 4.447 4.728 -0.281 RESID 7 (S): CA 58.409 58.409 57.526 0.883 RESID 7 (S): CB 63.762 63.762 63.798 -0.036 RESID 7 (S): H 8.383 8.383 8.556 -0.173 RESID 8 (V): N 123.292 123.292 123.696 -0.404 RESID 8 (V): HA 4.445 4.445 4.728 -0.283 RESID 8 (V): CA 59.848 59.848 58.709 1.139 RESID 8 (V): CB 32.663 32.663 32.582 0.081 RESID 8 (V): H 8.230 8.230 8.144 0.086 RESID 9 (P): HA 4.479 4.479 4.590 -0.111 RESID 9 (P): CA 63.289 63.289 62.893 0.396 RESID 9 (P): CB 32.259 32.259 32.221 0.038 RESID 10 (T): N 114.464 114.464 114.262 0.202 RESID 10 (T): HA 4.308 4.308 4.393 -0.085 RESID 10 (T): CA 61.922 61.922 61.396 0.526 RESID 10 (T): CB 69.803 69.803 69.585 0.218 RESID 10 (T): H 8.366 8.366 8.037 0.329 RESID 11 (D): N 122.670 122.670 122.728 -0.058 RESID 11 (D): HA 4.596 4.596 4.683 -0.087 RESID 11 (D): CA 54.476 54.476 53.587 0.889 RESID 11 (D): CB 41.106 41.106 41.434 -0.328 RESID 11 (D): H 8.405 8.405 8.522 -0.117 RESID 12 (G): N 109.721 109.721 112.820 -3.099 RESID 12 (G): CA 45.317 45.317 45.654 -0.337 RESID 12 (G): H 8.417 8.417 8.635 -0.218 RESID 13 (A): N 123.725 123.725 123.112 0.613 RESID 13 (A): HA 4.321 4.321 4.478 -0.157 RESID 13 (A): CA 52.513 52.513 52.940 -0.427 RESID 13 (A): CB 19.270 19.270 19.292 -0.022 RESID 13 (A): H 8.171 8.171 8.309 -0.138 RESID 14 (V): N 119.783 119.783 117.577 2.206 RESID 14 (V): HA 4.180 4.180 4.359 -0.179 RESID 14 (V): CA 62.268 62.268 61.579 0.689 RESID 14 (V): CB 32.799 32.799 31.193 1.606 RESID 14 (V): H 8.253 8.253 7.648 0.605 RESID 15 (T): N 118.563 118.563 117.943 0.620 RESID 15 (T): HA 4.442 4.442 4.611 -0.169 RESID 15 (T): CA 61.689 61.689 61.535 0.154 RESID 15 (T): CB 69.813 69.813 69.990 -0.177 RESID 15 (T): H 8.399 8.399 8.130 0.269 RESID 16 (T): N 116.582 116.582 122.430 -5.848 RESID 16 (T): CA 61.762 61.762 61.901 -0.140 RESID 16 (T): CB 69.914 69.914 69.537 0.377 RESID 16 (T): H 8.265 8.265 8.529 -0.264 RESID 18 (Q): HA 4.330 4.330 4.470 -0.140 RESID 18 (Q): CA 55.618 55.618 54.979 0.639 RESID 18 (Q): CB 29.551 29.551 30.309 -0.758 RESID 19 (I): N 124.521 124.521 126.081 -1.560 RESID 19 (I): HA 4.391 4.391 4.229 0.162 RESID 19 (I): CA 58.717 58.717 59.262 -0.545 RESID 19 (I): CB 38.465 38.465 37.652 0.813 RESID 19 (I): H 8.311 8.311 8.379 -0.068 RESID 20 (P): HA 4.383 4.383 4.447 -0.064 RESID 20 (P): CA 63.079 63.079 62.814 0.265 RESID 20 (P): CB 32.211 32.211 32.096 0.115 RESID 21 (A): N 125.242 125.242 126.423 -1.181 RESID 21 (A): HA 4.251 4.251 4.473 -0.222 RESID 21 (A): CA 52.951 52.951 51.012 1.939 RESID 21 (A): CB 19.009 19.009 20.633 -1.624 RESID 21 (A): H 8.583 8.583 8.106 0.477 RESID 22 (S): N 114.635 114.635 118.206 -3.571 RESID 22 (S): HA 3.851 3.851 4.481 -0.630 RESID 22 (S): CA 58.460 58.460 58.730 -0.270 RESID 22 (S): CB 63.744 63.744 62.882 0.862 RESID 22 (S): H 8.399 8.399 8.624 -0.225 RESID 23 (E): N 122.663 122.663 124.127 -1.464 RESID 23 (E): HA 4.313 4.313 4.373 -0.060 RESID 23 (E): CA 56.549 56.549 56.771 -0.222 RESID 23 (E): CB 29.947 29.947 30.484 -0.537 RESID 23 (E): H 8.488 8.488 8.659 -0.171 RESID 24 (Q): N 120.746 120.746 118.795 1.951 RESID 24 (Q): CA 56.388 56.388 55.019 1.369 RESID 24 (Q): CB 29.579 29.579 31.470 -1.891 RESID 24 (Q): H 8.327 8.327 7.721 0.606 RESID 25 (E): CA 56.318 56.318 55.765 0.553 RESID 25 (E): CB 30.668 30.668 30.949 -0.281 RESID 26 (T): N 118.733 118.733 119.614 -0.881 RESID 26 (T): HA 4.118 4.118 4.346 -0.228 RESID 26 (T): CA 63.422 63.422 62.342 1.080 RESID 26 (T): CB 69.839 69.839 69.500 0.339 RESID 26 (T): H 8.368 8.368 8.503 -0.135 RESID 27 (L): N 126.160 126.160 126.905 -0.745 RESID 27 (L): HA 4.759 4.759 4.522 0.237 RESID 27 (L): CA 53.926 53.926 54.760 -0.834 RESID 27 (L): CB 43.175 43.175 42.223 0.952 RESID 27 (L): H 8.467 8.467 8.533 -0.066 RESID 28 (V): N 117.252 117.252 118.520 -1.268 RESID 28 (V): HA 4.722 4.722 4.446 0.276 RESID 28 (V): CA 59.080 59.080 59.834 -0.754 RESID 28 (V): CB 34.392 34.392 34.627 -0.235 RESID 28 (V): H 9.896 9.896 8.715 1.181 RESID 29 (R): N 122.567 122.567 122.504 0.063 RESID 29 (R): HA 5.218 5.218 4.846 0.372 RESID 29 (R): CA 52.544 52.544 51.970 0.574 RESID 29 (R): CB 32.751 32.751 29.489 3.262 RESID 29 (R): H 9.111 9.111 8.603 0.508 RESID 32 (P): HA 4.094 4.094 4.197 -0.103 RESID 32 (P): CA 67.170 67.170 65.745 1.425 RESID 32 (P): CB 32.741 32.741 31.571 1.170 RESID 33 (L): N 118.835 118.835 116.445 2.390 RESID 33 (L): HA 4.208 4.208 4.090 0.118 RESID 33 (L): CA 58.299 58.299 57.605 0.694 RESID 33 (L): CB 41.232 41.232 41.395 -0.163 RESID 33 (L): H 8.806 8.806 7.992 0.814 RESID 34 (L): N 119.527 119.527 118.895 0.632 RESID 34 (L): HA 4.055 4.055 4.025 0.030 RESID 34 (L): CA 57.006 57.006 57.447 -0.441 RESID 34 (L): CB 40.439 40.439 41.435 -0.996 RESID 34 (L): H 7.749 7.749 7.821 -0.072 RESID 35 (L): N 119.928 119.928 120.976 -1.048 RESID 35 (L): HA 3.830 3.830 3.944 -0.114 RESID 35 (L): CA 58.219 58.219 58.186 0.033 RESID 35 (L): CB 41.507 41.507 41.590 -0.083 RESID 35 (L): H 8.667 8.667 8.735 -0.068 RESID 36 (K): N 118.343 118.343 120.175 -1.832 RESID 36 (K): HA 3.848 3.848 3.987 -0.139 RESID 36 (K): CA 59.677 59.677 59.471 0.206 RESID 36 (K): CB 32.300 32.300 31.939 0.360 RESID 36 (K): H 7.953 7.953 8.003 -0.050 RESID 37 (L): N 121.579 121.579 118.628 2.951 RESID 37 (L): HA 3.706 3.706 3.526 0.180 RESID 37 (L): CA 59.875 59.875 57.063 2.812 RESID 37 (L): CB 41.170 41.170 40.565 0.605 RESID 37 (L): H 7.523 7.523 7.174 0.349 RESID 38 (L): N 120.817 120.817 119.774 1.043 RESID 38 (L): HA 3.591 3.591 3.924 -0.333 RESID 38 (L): CA 58.117 58.117 57.884 0.233 RESID 38 (L): CB 39.584 39.584 41.432 -1.848 RESID 38 (L): H 8.376 8.376 8.293 0.083 RESID 39 (K): N 117.615 117.615 117.729 -0.114 RESID 39 (K): HA 4.305 4.305 4.269 0.036 RESID 39 (K): CA 59.290 59.290 58.542 0.748 RESID 39 (K): CB 32.095 32.095 32.224 -0.129 RESID 39 (K): H 8.825 8.825 8.251 0.574 RESID 40 (S): N 117.257 117.257 115.203 2.054 RESID 40 (S): HA 4.417 4.417 4.323 0.094 RESID 40 (S): CA 61.764 61.764 61.194 0.570 RESID 40 (S): CB 62.840 62.840 63.434 -0.594 RESID 40 (S): H 7.968 7.968 7.782 0.186 RESID 41 (V): N 112.959 112.959 118.816 -5.857 RESID 41 (V): HA 4.797 4.797 4.202 0.595 RESID 41 (V): CA 60.545 60.545 61.793 -1.248 RESID 41 (V): CB 30.873 30.873 33.111 -2.238 RESID 41 (V): H 7.257 7.257 7.416 -0.159 RESID 42 (G): N 106.007 106.007 107.529 -1.522 RESID 42 (G): CA 45.513 45.513 44.729 0.784 RESID 42 (G): H 7.489 7.489 7.646 -0.157 RESID 43 (A): N 125.114 125.114 121.807 3.307 RESID 43 (A): HA 4.005 4.005 4.338 -0.333 RESID 43 (A): CA 53.438 53.438 52.506 0.932 RESID 43 (A): CB 18.598 18.598 20.074 -1.476 RESID 43 (A): H 7.285 7.285 7.881 -0.596 RESID 44 (Q): N 117.389 117.389 121.763 -4.374 RESID 44 (Q): HA 4.596 4.596 4.464 0.132 RESID 44 (Q): CA 55.699 55.699 55.371 0.328 RESID 44 (Q): CB 31.343 31.343 30.020 1.323 RESID 44 (Q): H 8.881 8.881 8.648 0.233 RESID 45 (K): N 117.973 117.973 121.113 -3.140 RESID 45 (K): HA 4.712 4.712 4.253 0.459 RESID 45 (K): CA 55.501 55.501 55.473 0.028 RESID 45 (K): CB 35.143 35.143 33.174 1.969 RESID 45 (K): H 7.383 7.383 7.888 -0.505 RESID 46 (D): HA 4.980 4.980 4.670 0.310 RESID 46 (D): CA 55.167 55.167 54.670 0.497 RESID 46 (D): CB 42.182 42.182 42.004 0.178 RESID 47 (T): N 109.235 109.235 109.337 -0.102 RESID 47 (T): HA 5.025 5.025 4.586 0.439 RESID 47 (T): CA 59.584 59.584 60.377 -0.792 RESID 47 (T): CB 71.849 71.849 71.539 0.310 RESID 47 (T): H 6.966 6.966 7.086 -0.120 RESID 48 (Y): N 117.638 117.638 120.059 -2.421 RESID 48 (Y): HA 4.924 4.924 4.722 0.202 RESID 48 (Y): CA 57.810 57.810 57.208 0.602 RESID 48 (Y): CB 46.248 46.248 42.516 3.732 RESID 48 (Y): H 8.635 8.635 8.324 0.311 RESID 49 (T): N 111.656 111.656 112.361 -0.705 RESID 49 (T): HA 5.112 5.112 4.772 0.340 RESID 49 (T): CA 60.730 60.730 60.026 0.704 RESID 49 (T): CB 70.803 70.803 70.692 0.111 RESID 49 (T): H 9.277 9.277 9.259 0.018 RESID 50 (M): N 121.950 121.950 119.490 2.460 RESID 50 (M): HA 4.481 4.481 4.215 0.266 RESID 50 (M): CA 57.190 57.190 59.995 -2.805 RESID 50 (M): CB 29.949 29.949 32.204 -2.255 RESID 50 (M): H 9.554 9.554 8.702 0.852 RESID 51 (K): N 118.032 118.032 119.375 -1.343 RESID 51 (K): HA 3.965 3.965 4.051 -0.086 RESID 51 (K): CA 60.249 60.249 60.065 0.184 RESID 51 (K): CB 32.595 32.595 32.138 0.457 RESID 51 (K): H 8.478 8.478 9.383 -0.905 RESID 52 (E): N 120.286 120.286 119.543 0.743 RESID 52 (E): CA 59.621 59.621 59.100 0.521 RESID 52 (E): CB 31.733 31.733 29.879 1.854 RESID 52 (E): H 8.047 8.047 7.804 0.243 RESID 53 (V): N 119.733 119.733 121.414 -1.681 RESID 53 (V): HA 3.388 3.388 3.711 -0.323 RESID 53 (V): CA 68.130 68.130 66.821 1.309 RESID 53 (V): CB 31.205 31.205 31.656 -0.451 RESID 53 (V): H 8.383 8.383 8.044 0.339 RESID 54 (L): N 117.367 117.367 120.328 -2.961 RESID 54 (L): CA 58.490 58.490 58.015 0.475 RESID 54 (L): CB 41.216 41.216 41.575 -0.360 RESID 54 (L): H 8.612 8.612 8.448 0.164 RESID 55 (F): N 122.765 122.765 119.357 3.408 RESID 55 (F): HA 4.433 4.433 4.028 0.405 RESID 55 (F): CA 61.653 61.653 62.045 -0.393 RESID 55 (F): CB 38.700 38.700 39.367 -0.667 RESID 55 (F): H 8.427 8.427 8.069 0.358 RESID 56 (Y): N 119.383 119.383 117.010 2.373 RESID 56 (Y): HA 3.942 3.942 4.047 -0.105 RESID 56 (Y): CA 62.948 62.948 62.350 0.598 RESID 56 (Y): CB 38.727 38.727 38.384 0.343 RESID 56 (Y): H 8.628 8.628 8.814 -0.186 RESID 57 (L): N 120.850 120.850 119.948 0.902 RESID 57 (L): HA 3.944 3.944 4.077 -0.133 RESID 57 (L): CA 58.326 58.326 57.440 0.886 RESID 57 (L): CB 42.771 42.771 41.864 0.907 RESID 57 (L): H 8.866 8.866 8.844 0.022 RESID 58 (G): N 106.768 106.768 106.292 0.476 RESID 58 (G): CA 46.351 46.351 47.046 -0.695 RESID 58 (G): H 8.354 8.354 7.888 0.466 RESID 59 (Q): N 119.028 119.028 121.486 -2.458 RESID 59 (Q): HA 3.854 3.854 3.966 -0.112 RESID 59 (Q): CA 58.288 58.288 58.133 0.154 RESID 59 (Q): CB 28.461 28.461 27.738 0.723 RESID 59 (Q): H 7.668 7.668 7.595 0.073 RESID 60 (Y): N 123.972 123.972 122.032 1.940 RESID 60 (Y): CA 62.800 62.800 61.901 0.899 RESID 60 (Y): CB 38.530 38.530 38.344 0.186 RESID 60 (Y): H 8.652 8.652 7.773 0.879 RESID 61 (I): N 118.923 118.923 119.320 -0.397 RESID 61 (I): HA 3.070 3.070 3.491 -0.421 RESID 61 (I): CA 65.899 65.899 65.135 0.764 RESID 61 (I): CB 37.826 37.826 37.913 -0.087 RESID 61 (I): H 8.033 8.033 7.569 0.464 RESID 62 (M): N 116.136 116.136 118.204 -2.068 RESID 62 (M): HA 3.961 3.961 4.364 -0.403 RESID 62 (M): CA 59.671 59.671 59.291 0.380 RESID 62 (M): CB 33.546 33.546 32.728 0.818 RESID 62 (M): H 8.188 8.188 8.308 -0.120 RESID 63 (T): N 115.445 115.445 112.662 2.783 RESID 63 (T): HA 3.947 3.947 4.026 -0.079 RESID 63 (T): CA 66.131 66.131 65.347 0.784 RESID 63 (T): CB 69.288 69.288 69.100 0.188 RESID 63 (T): H 8.561 8.561 8.389 0.172 RESID 64 (K): N 118.359 118.359 118.984 -0.625 RESID 64 (K): HA 3.995 3.995 4.334 -0.339 RESID 64 (K): CA 56.222 56.222 55.533 0.689 RESID 64 (K): CB 31.144 31.144 32.406 -1.262 RESID 64 (K): H 7.566 7.566 7.456 0.110 RESID 65 (R): N 117.228 117.228 115.931 1.297 RESID 65 (R): HA 3.272 3.272 3.811 -0.539 RESID 65 (R): CA 56.344 56.344 56.179 0.165 RESID 65 (R): CB 26.420 26.420 26.676 -0.256 RESID 65 (R): H 7.495 7.495 7.696 -0.201 RESID 66 (L): N 113.387 113.387 116.767 -3.380 RESID 66 (L): HA 4.225 4.225 4.149 0.076 RESID 66 (L): CA 55.221 55.221 55.206 0.015 RESID 66 (L): CB 41.930 41.930 41.716 0.214 RESID 66 (L): H 7.446 7.446 7.746 -0.300 RESID 67 (Y): N 112.524 112.524 115.042 -2.518 RESID 67 (Y): HA 5.199 5.199 4.394 0.805 RESID 67 (Y): CA 53.662 53.662 54.604 -0.942 RESID 67 (Y): CB 39.181 39.181 39.237 -0.056 RESID 67 (Y): H 6.193 6.193 6.944 -0.751 RESID 68 (D): N 123.815 123.815 120.967 2.848 RESID 68 (D): HA 4.418 4.418 4.550 -0.132 RESID 68 (D): CA 54.174 54.174 53.448 0.726 RESID 68 (D): CB 42.901 42.901 42.553 0.348 RESID 68 (D): H 8.656 8.656 8.137 0.519 RESID 69 (E): N 124.512 124.512 124.286 0.226 RESID 69 (E): HA 4.014 4.014 4.189 -0.175 RESID 69 (E): CA 59.606 59.606 58.431 1.175 RESID 69 (E): CB 30.122 30.122 29.441 0.681 RESID 69 (E): H 8.695 8.695 8.748 -0.053 RESID 70 (K): N 115.928 115.928 117.075 -1.147 RESID 70 (K): HA 4.471 4.471 4.437 0.034 RESID 70 (K): CA 57.113 57.113 56.041 1.071 RESID 70 (K): CB 33.430 33.430 33.483 -0.053 RESID 70 (K): H 8.233 8.233 8.748 -0.515 RESID 71 (Q): N 122.137 122.137 119.681 2.456 RESID 71 (Q): HA 4.709 4.709 4.380 0.329 RESID 71 (Q): CA 53.981 53.981 54.387 -0.406 RESID 71 (Q): CB 29.264 29.264 29.035 0.229 RESID 71 (Q): H 8.479 8.479 7.862 0.617 RESID 72 (Q): N 118.771 118.771 122.153 -3.382 RESID 72 (Q): HA 4.712 4.712 4.016 0.696 RESID 72 (Q): CA 59.553 59.553 58.328 1.225 RESID 72 (Q): CB 26.431 26.431 28.744 -2.313 RESID 72 (Q): H 8.470 8.470 8.629 -0.159 RESID 73 (H): N 107.762 107.762 111.759 -3.997 RESID 73 (H): HA 4.591 4.591 4.425 0.166 RESID 73 (H): CA 55.568 55.568 55.153 0.415 RESID 73 (H): CB 31.140 31.140 29.262 1.878 RESID 73 (H): H 7.580 7.580 7.917 -0.337 RESID 74 (I): N 123.627 123.627 121.371 2.256 RESID 74 (I): HA 4.065 4.065 4.302 -0.237 RESID 74 (I): CA 60.355 60.355 58.704 1.651 RESID 74 (I): CB 36.969 36.969 37.881 -0.912 RESID 74 (I): H 7.997 7.997 7.520 0.477 RESID 75 (V): N 125.536 125.536 127.225 -1.689 RESID 75 (V): HA 3.677 3.677 4.020 -0.343 RESID 75 (V): CA 60.825 60.825 61.068 -0.243 RESID 75 (V): CB 32.335 32.335 32.342 -0.007 RESID 75 (V): H 8.317 8.317 8.737 -0.420 RESID 76 (Y): N 125.565 125.565 127.009 -1.444 RESID 76 (Y): HA 4.651 4.651 4.522 0.129 RESID 76 (Y): CA 61.439 61.439 59.845 1.594 RESID 76 (Y): CB 38.643 38.643 39.037 -0.394 RESID 76 (Y): H 8.286 8.286 8.499 -0.213 RESID 77 (C): N 116.918 116.918 115.174 1.744 RESID 77 (C): HA 4.792 4.792 3.988 0.804 RESID 77 (C): CA 56.171 56.171 59.945 -3.774 RESID 77 (C): CB 29.070 29.070 26.364 2.706 RESID 77 (C): H 8.469 8.469 8.574 -0.105 RESID 78 (S): N 116.190 116.190 114.189 2.001 RESID 78 (S): HA 4.350 4.350 4.391 -0.041 RESID 78 (S): CA 59.984 59.984 60.961 -0.977 RESID 78 (S): CB 63.259 63.259 63.316 -0.057 RESID 78 (S): H 7.806 7.806 8.717 -0.911 RESID 79 (N): HA 4.633 4.633 4.742 -0.109 RESID 79 (N): CA 53.536 53.536 53.547 -0.011 RESID 79 (N): CB 37.889 37.889 39.206 -1.317 RESID 80 (D): N 118.119 118.119 117.588 0.531 RESID 80 (D): HA 4.865 4.865 4.746 0.119 RESID 80 (D): CA 53.262 53.262 52.610 0.652 RESID 80 (D): CB 47.111 47.111 43.084 4.027 RESID 80 (D): H 7.695 7.695 7.364 0.331 RESID 81 (L): N 129.630 129.630 121.890 7.740 RESID 81 (L): HA 4.229 4.229 4.385 -0.156 RESID 81 (L): CA 58.210 58.210 55.757 2.453 RESID 81 (L): CB 42.285 42.285 42.250 0.035 RESID 81 (L): H 8.583 8.583 8.767 -0.184 RESID 82 (L): N 118.377 118.377 120.576 -2.199 RESID 82 (L): HA 3.678 3.678 3.712 -0.034 RESID 82 (L): CA 58.055 58.055 57.841 0.214 RESID 82 (L): CB 42.490 42.490 41.554 0.936 RESID 82 (L): H 9.935 9.935 8.025 1.910 RESID 83 (G): N 106.970 106.970 104.197 2.773 RESID 83 (G): CA 47.928 47.928 46.980 0.948 RESID 83 (G): H 7.852 7.852 7.710 0.142 RESID 84 (D): N 123.256 123.256 122.957 0.299 RESID 84 (D): HA 4.425 4.425 4.505 -0.080 RESID 84 (D): CA 56.925 56.925 56.856 0.069 RESID 84 (D): CB 40.098 40.098 40.920 -0.823 RESID 84 (D): H 7.606 7.606 7.991 -0.385 RESID 85 (L): N 118.775 118.775 120.161 -1.386 RESID 85 (L): HA 4.147 4.147 4.059 0.088 RESID 85 (L): CA 57.252 57.252 57.558 -0.306 RESID 85 (L): CB 41.605 41.605 41.716 -0.111 RESID 85 (L): H 8.039 8.039 8.113 -0.074 RESID 86 (F): N 117.692 117.692 113.177 4.515 RESID 86 (F): HA 4.533 4.533 4.340 0.193 RESID 86 (F): CA 56.831 56.831 57.627 -0.796 RESID 86 (F): CB 38.187 38.187 39.154 -0.967 RESID 86 (F): H 8.685 8.685 7.581 1.104 RESID 87 (G): N 108.119 108.119 106.645 1.474 RESID 87 (G): CA 46.403 46.403 45.056 1.347 RESID 87 (G): H 8.341 8.341 8.032 0.309 RESID 88 (V): N 108.539 108.539 114.068 -5.529 RESID 88 (V): HA 5.014 5.014 4.847 0.167 RESID 88 (V): CA 57.074 57.074 58.453 -1.379 RESID 88 (V): CB 34.907 34.907 33.422 1.485 RESID 88 (V): H 7.151 7.151 7.665 -0.514 RESID 89 (P): HA 4.490 4.490 4.498 -0.008 RESID 89 (P): CA 63.290 63.290 64.800 -1.510 RESID 89 (P): CB 32.126 32.126 32.074 0.052 RESID 90 (S): N 111.503 111.503 111.004 0.499 RESID 90 (S): HA 5.449 5.449 5.798 -0.349 RESID 90 (S): CA 56.830 56.830 57.436 -0.606 RESID 90 (S): CB 65.061 65.061 66.502 -1.441 RESID 90 (S): H 7.340 7.340 7.696 -0.356 RESID 91 (F): N 114.715 114.715 117.286 -2.571 RESID 91 (F): HA 4.903 4.903 5.101 -0.198 RESID 91 (F): CA 56.704 56.704 56.695 0.009 RESID 91 (F): CB 40.454 40.454 42.425 -1.971 RESID 91 (F): H 8.490 8.490 9.199 -0.709 RESID 92 (S): N 112.135 112.135 116.835 -4.700 RESID 92 (S): HA 5.815 5.815 5.205 0.610 RESID 92 (S): CA 53.850 53.850 54.757 -0.907 RESID 92 (S): CB 64.337 64.337 64.956 -0.619 RESID 92 (S): H 8.746 8.746 8.654 0.092 RESID 93 (V): N 128.542 128.542 123.704 4.838 RESID 93 (V): HA 4.069 4.069 4.225 -0.156 RESID 93 (V): CA 64.409 64.409 62.929 1.480 RESID 93 (V): CB 32.670 32.670 31.408 1.262 RESID 93 (V): H 10.537 10.537 8.477 2.060 RESID 94 (K): N 113.211 113.211 119.039 -5.828 RESID 94 (K): HA 4.156 4.156 4.040 0.116 RESID 94 (K): CA 57.434 57.434 57.619 -0.185 RESID 94 (K): CB 32.351 32.351 32.329 0.022 RESID 94 (K): H 8.006 8.006 7.419 0.587 RESID 95 (E): N 120.897 120.897 120.452 0.445 RESID 95 (E): HA 4.541 4.541 4.440 0.101 RESID 95 (E): CA 54.536 54.536 55.179 -0.643 RESID 95 (E): CB 27.570 27.570 28.032 -0.462 RESID 95 (E): H 7.610 7.610 7.535 0.075 RESID 96 (H): N 120.577 120.577 123.214 -2.637 RESID 96 (H): CA 59.300 59.300 61.067 -1.767 RESID 96 (H): CB 31.294 31.294 29.851 1.443 RESID 96 (H): H 7.573 7.573 7.961 -0.388 RESID 97 (R): HA 4.041 4.041 4.122 -0.081 RESID 97 (R): CA 59.364 59.364 59.635 -0.271 RESID 97 (R): CB 28.976 28.976 29.939 -0.963 RESID 98 (K): N 119.203 119.203 119.985 -0.782 RESID 98 (K): HA 4.024 4.024 4.213 -0.189 RESID 98 (K): CA 59.445 59.445 58.574 0.871 RESID 98 (K): CB 32.440 32.440 31.536 0.904 RESID 98 (K): H 7.564 7.564 7.921 -0.357 RESID 99 (I): N 119.815 119.815 120.546 -0.731 RESID 99 (I): HA 3.158 3.158 3.568 -0.410 RESID 99 (I): CA 65.558 65.558 63.333 2.225 RESID 99 (I): CB 37.203 37.203 36.413 0.790 RESID 99 (I): H 7.534 7.534 7.609 -0.075 RESID 100 (Y): N 117.378 117.378 117.636 -0.258 RESID 100 (Y): HA 3.844 3.844 4.244 -0.400 RESID 100 (Y): CA 62.399 62.399 59.959 2.440 RESID 100 (Y): CB 36.968 36.968 37.098 -0.130 RESID 100 (Y): H 7.822 7.822 7.255 0.567 RESID 101 (T): N 114.634 114.634 113.636 0.998 RESID 101 (T): HA 3.897 3.897 4.213 -0.316 RESID 101 (T): CA 67.236 67.236 65.892 1.344 RESID 101 (T): CB 68.781 68.781 68.427 0.354 RESID 101 (T): H 8.150 8.150 8.224 -0.074 RESID 102 (M): N 120.935 120.935 119.955 0.980 RESID 102 (M): HA 3.692 3.692 3.986 -0.294 RESID 102 (M): CA 59.971 59.971 58.755 1.216 RESID 102 (M): CB 30.449 30.449 31.903 -1.454 RESID 102 (M): H 7.741 7.741 8.018 -0.277 RESID 103 (I): N 119.603 119.603 117.498 2.105 RESID 103 (I): HA 3.405 3.405 3.743 -0.338 RESID 103 (I): CA 66.696 66.696 64.063 2.633 RESID 103 (I): CB 37.731 37.731 38.389 -0.658 RESID 103 (I): H 7.924 7.924 7.378 0.546 RESID 104 (Y): N 119.183 119.183 121.253 -2.070 RESID 104 (Y): HA 4.143 4.143 4.140 0.003 RESID 104 (Y): CA 61.474 61.474 61.282 0.192 RESID 104 (Y): CB 37.360 37.360 38.167 -0.807 RESID 104 (Y): H 8.863 8.863 8.662 0.201 RESID 105 (R): N 116.526 116.526 118.535 -2.009 RESID 105 (R): HA 4.347 4.347 3.543 0.804 RESID 105 (R): CA 58.366 58.366 58.544 -0.178 RESID 105 (R): CB 30.345 30.345 30.029 0.316 RESID 105 (R): H 7.540 7.540 8.254 -0.714 RESID 106 (N): N 117.310 117.310 115.640 1.670 RESID 106 (N): HA 4.828 4.828 4.795 0.033 RESID 106 (N): CA 54.375 54.375 53.054 1.321 RESID 106 (N): CB 41.987 41.987 40.906 1.081 RESID 106 (N): H 8.369 8.369 7.753 0.616 RESID 107 (L): N 118.221 118.221 115.593 2.628 RESID 107 (L): HA 4.998 4.998 5.447 -0.449 RESID 107 (L): CA 53.585 53.585 52.984 0.601 RESID 107 (L): CB 43.653 43.653 44.516 -0.863 RESID 107 (L): H 7.295 7.295 7.129 0.166 RESID 108 (V): N 122.315 122.315 119.523 2.792 RESID 108 (V): HA 3.973 3.973 4.324 -0.351 RESID 108 (V): CA 63.403 63.403 61.568 1.835 RESID 108 (V): CB 32.361 32.361 32.388 -0.027 RESID 108 (V): H 9.067 9.067 7.707 1.360 N HA C CA CB H RESID 5 (N): -4.814 -0.115 ----- 0.508 -0.307 0.024 RESID 6 (M): -4.171 -0.214 ----- 0.775 -0.227 0.245 RESID 7 (S): -2.510 -0.281 ----- 0.883 -0.036 -0.173 RESID 8 (V): -0.404 -0.283 ----- 1.139 0.081 0.086 RESID 9 (P): ----- -0.111 ----- 0.396 0.038 ----- RESID 10 (T): 0.202 -0.085 ----- 0.526 0.218 0.329 RESID 11 (D): -0.058 -0.087 ----- 0.889 -0.328 -0.117 RESID 12 (G): -3.099 ----- ----- -0.337 ----- -0.218 RESID 13 (A): 0.613 -0.157 ----- -0.427 -0.022 -0.138 RESID 14 (V): 2.206 -0.179 ----- 0.689 1.606 0.605 RESID 15 (T): 0.620 -0.169 ----- 0.154 -0.177 0.269 RESID 16 (T): -5.848 ----- ----- -0.140 0.377 -0.264 RESID 18 (Q): ----- -0.140 ----- 0.639 -0.758 ----- RESID 19 (I): -1.560 0.162 ----- -0.545 0.813 -0.068 RESID 20 (P): ----- -0.064 ----- 0.265 0.115 ----- RESID 21 (A): -1.181 -0.222 ----- 1.939 -1.624 0.477 RESID 22 (S): -3.571 -0.630 ----- -0.270 0.862 -0.225 RESID 23 (E): -1.464 -0.060 ----- -0.222 -0.537 -0.171 RESID 24 (Q): 1.951 ----- ----- 1.369 -1.891 0.606 RESID 25 (E): ----- ----- ----- 0.553 -0.281 ----- RESID 26 (T): -0.881 -0.228 ----- 1.080 0.339 -0.135 RESID 27 (L): -0.745 0.237 ----- -0.834 0.952 -0.066 RESID 28 (V): -1.268 0.276 ----- -0.754 -0.235 1.181 RESID 29 (R): 0.063 0.372 ----- 0.574 3.262 0.508 RESID 32 (P): ----- -0.103 ----- 1.425 1.170 ----- RESID 33 (L): 2.390 0.118 ----- 0.694 -0.163 0.814 RESID 34 (L): 0.632 0.030 ----- -0.441 -0.996 -0.072 RESID 35 (L): -1.048 -0.114 ----- 0.033 -0.083 -0.068 RESID 36 (K): -1.832 -0.139 ----- 0.206 0.360 -0.050 RESID 37 (L): 2.951 0.180 ----- 2.812 0.605 0.349 RESID 38 (L): 1.043 -0.333 ----- 0.233 -1.848 0.083 RESID 39 (K): -0.114 0.036 ----- 0.748 -0.129 0.574 RESID 40 (S): 2.054 0.094 ----- 0.570 -0.594 0.186 RESID 41 (V): -5.857 0.595 ----- -1.248 -2.238 -0.159 RESID 42 (G): -1.522 ----- ----- 0.784 ----- -0.157 RESID 43 (A): 3.307 -0.333 ----- 0.932 -1.476 -0.596 RESID 44 (Q): -4.374 0.132 ----- 0.328 1.323 0.233 RESID 45 (K): -3.140 0.459 ----- 0.028 1.969 -0.505 RESID 46 (D): ----- 0.310 ----- 0.497 0.178 ----- RESID 47 (T): -0.102 0.439 ----- -0.792 0.310 -0.120 RESID 48 (Y): -2.421 0.202 ----- 0.602 3.732 0.311 RESID 49 (T): -0.705 0.340 ----- 0.704 0.111 0.018 RESID 50 (M): 2.460 0.266 ----- -2.805 -2.255 0.852 RESID 51 (K): -1.343 -0.086 ----- 0.184 0.457 -0.905 RESID 52 (E): 0.743 ----- ----- 0.521 1.854 0.243 RESID 53 (V): -1.681 -0.323 ----- 1.309 -0.451 0.339 RESID 54 (L): -2.961 ----- ----- 0.475 -0.360 0.164 RESID 55 (F): 3.408 0.405 ----- -0.393 -0.667 0.358 RESID 56 (Y): 2.373 -0.105 ----- 0.598 0.343 -0.186 RESID 57 (L): 0.902 -0.133 ----- 0.886 0.907 0.022 RESID 58 (G): 0.476 ----- ----- -0.695 ----- 0.466 RESID 59 (Q): -2.458 -0.112 ----- 0.154 0.723 0.073 RESID 60 (Y): 1.940 ----- ----- 0.899 0.186 0.879 RESID 61 (I): -0.397 -0.421 ----- 0.764 -0.087 0.464 RESID 62 (M): -2.068 -0.403 ----- 0.380 0.818 -0.120 RESID 63 (T): 2.783 -0.079 ----- 0.784 0.188 0.172 RESID 64 (K): -0.625 -0.339 ----- 0.689 -1.262 0.110 RESID 65 (R): 1.297 -0.539 ----- 0.165 -0.256 -0.201 RESID 66 (L): -3.380 0.076 ----- 0.015 0.214 -0.300 RESID 67 (Y): -2.518 0.805 ----- -0.942 -0.056 -0.751 RESID 68 (D): 2.848 -0.132 ----- 0.726 0.348 0.519 RESID 69 (E): 0.226 -0.175 ----- 1.175 0.681 -0.053 RESID 70 (K): -1.147 0.034 ----- 1.071 -0.053 -0.515 RESID 71 (Q): 2.456 0.329 ----- -0.406 0.229 0.617 RESID 72 (Q): -3.382 0.696 ----- 1.225 -2.313 -0.159 RESID 73 (H): -3.997 0.166 ----- 0.415 1.878 -0.337 RESID 74 (I): 2.256 -0.237 ----- 1.651 -0.912 0.477 RESID 75 (V): -1.689 -0.343 ----- -0.243 -0.007 -0.420 RESID 76 (Y): -1.444 0.129 ----- 1.594 -0.394 -0.213 RESID 77 (C): 1.744 0.804 ----- -3.774 2.706 -0.105 RESID 78 (S): 2.001 -0.041 ----- -0.977 -0.057 -0.911 RESID 79 (N): ----- -0.109 ----- -0.011 -1.317 ----- RESID 80 (D): 0.531 0.119 ----- 0.652 4.027 0.331 RESID 81 (L): 7.740 -0.156 ----- 2.453 0.035 -0.184 RESID 82 (L): -2.199 -0.034 ----- 0.214 0.936 1.910 RESID 83 (G): 2.773 ----- ----- 0.948 ----- 0.142 RESID 84 (D): 0.299 -0.080 ----- 0.069 -0.823 -0.385 RESID 85 (L): -1.386 0.088 ----- -0.306 -0.111 -0.074 RESID 86 (F): 4.515 0.193 ----- -0.796 -0.967 1.104 RESID 87 (G): 1.474 ----- ----- 1.347 ----- 0.309 RESID 88 (V): -5.529 0.167 ----- -1.379 1.485 -0.514 RESID 89 (P): ----- -0.008 ----- -1.510 0.052 ----- RESID 90 (S): 0.499 -0.349 ----- -0.606 -1.441 -0.356 RESID 91 (F): -2.571 -0.198 ----- 0.009 -1.971 -0.709 RESID 92 (S): -4.700 0.610 ----- -0.907 -0.619 0.092 RESID 93 (V): 4.838 -0.156 ----- 1.480 1.262 2.060 RESID 94 (K): -5.828 0.116 ----- -0.185 0.022 0.587 RESID 95 (E): 0.445 0.101 ----- -0.643 -0.462 0.075 RESID 96 (H): -2.637 ----- ----- -1.767 1.443 -0.388 RESID 97 (R): ----- -0.081 ----- -0.271 -0.963 ----- RESID 98 (K): -0.782 -0.189 ----- 0.871 0.904 -0.357 RESID 99 (I): -0.731 -0.410 ----- 2.225 0.790 -0.075 RESID 100 (Y): -0.258 -0.400 ----- 2.440 -0.130 0.567 RESID 101 (T): 0.998 -0.316 ----- 1.344 0.354 -0.074 RESID 102 (M): 0.980 -0.294 ----- 1.216 -1.454 -0.277 RESID 103 (I): 2.105 -0.338 ----- 2.633 -0.658 0.546 RESID 104 (Y): -2.070 0.003 ----- 0.192 -0.807 0.201 RESID 105 (R): -2.009 0.804 ----- -0.178 0.316 -0.714 RESID 106 (N): 1.670 0.033 ----- 1.321 1.081 0.616 RESID 107 (L): 2.628 -0.449 ----- 0.601 -0.863 0.166 RESID 108 (V): 2.792 -0.351 ----- 1.835 -0.027 1.360 DATA CS_STAT_INFO N RMS: 2.605 ppm Count: 92 Average Difference: 0.351 +/- 2.596 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 100 Average Difference: 0.007 +/- 0.339 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: 1.087 ppm Count: 102 Average Difference: -0.353 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.155 ppm Count: 97 Average Difference: -0.080 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 92 Average Difference: -0.110 +/- 0.522 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.346 -0.046 RESID 4 (T): CA 61.960 61.960 63.802 -1.842 RESID 4 (T): CB 69.667 69.667 68.930 0.737 RESID 5 (N): N 120.955 120.955 118.107 2.848 RESID 5 (N): HA 4.703 4.703 4.902 -0.199 RESID 5 (N): CA 53.451 53.451 52.353 1.098 RESID 5 (N): CB 38.633 38.633 40.398 -1.765 RESID 5 (N): H 8.547 8.547 7.790 0.757 RESID 6 (M): N 120.865 120.865 119.410 1.455 RESID 6 (M): HA 4.508 4.508 4.731 -0.223 RESID 6 (M): CA 55.464 55.464 56.092 -0.628 RESID 6 (M): CB 32.690 32.690 33.761 -1.071 RESID 6 (M): H 8.376 8.376 8.485 -0.109 RESID 7 (S): N 117.571 117.571 119.329 -1.758 RESID 7 (S): HA 4.447 4.447 4.471 -0.024 RESID 7 (S): CA 58.409 58.409 60.203 -1.794 RESID 7 (S): CB 63.762 63.762 63.642 0.120 RESID 7 (S): H 8.383 8.383 9.506 -1.123 RESID 8 (V): N 123.292 123.292 113.537 9.755 RESID 8 (V): HA 4.445 4.445 4.504 -0.059 RESID 8 (V): CA 59.848 59.848 58.616 1.232 RESID 8 (V): CB 32.663 32.663 33.655 -0.992 RESID 8 (V): H 8.230 8.230 7.286 0.944 RESID 9 (P): HA 4.479 4.479 4.298 0.181 RESID 9 (P): CA 63.289 63.289 64.594 -1.304 RESID 9 (P): CB 32.259 32.259 32.046 0.213 RESID 10 (T): N 114.464 114.464 113.846 0.618 RESID 10 (T): HA 4.308 4.308 4.398 -0.090 RESID 10 (T): CA 61.922 61.922 61.212 0.710 RESID 10 (T): CB 69.803 69.803 70.382 -0.579 RESID 10 (T): H 8.366 8.366 7.387 0.979 RESID 11 (D): N 122.670 122.670 125.382 -2.712 RESID 11 (D): HA 4.596 4.596 4.572 0.024 RESID 11 (D): CA 54.476 54.476 55.134 -0.658 RESID 11 (D): CB 41.106 41.106 41.657 -0.551 RESID 11 (D): H 8.405 8.405 8.397 0.008 RESID 12 (G): N 109.721 109.721 108.647 1.074 RESID 12 (G): CA 45.317 45.317 44.629 0.688 RESID 12 (G): H 8.417 8.417 8.043 0.374 RESID 13 (A): N 123.725 123.725 123.754 -0.029 RESID 13 (A): HA 4.321 4.321 4.679 -0.358 RESID 13 (A): CA 52.513 52.513 51.457 1.056 RESID 13 (A): CB 19.270 19.270 19.837 -0.567 RESID 13 (A): H 8.171 8.171 8.206 -0.035 RESID 14 (V): N 119.783 119.783 117.882 1.901 RESID 14 (V): HA 4.180 4.180 3.999 0.181 RESID 14 (V): CA 62.268 62.268 63.356 -1.088 RESID 14 (V): CB 32.799 32.799 32.140 0.659 RESID 14 (V): H 8.253 8.253 8.411 -0.158 RESID 15 (T): N 118.563 118.563 113.627 4.936 RESID 15 (T): HA 4.442 4.442 4.561 -0.119 RESID 15 (T): CA 61.689 61.689 60.609 1.080 RESID 15 (T): CB 69.813 69.813 70.584 -0.771 RESID 15 (T): H 8.399 8.399 7.521 0.878 RESID 16 (T): N 116.582 116.582 119.504 -2.922 RESID 16 (T): CA 61.762 61.762 63.465 -1.703 RESID 16 (T): CB 69.914 69.914 69.126 0.788 RESID 16 (T): H 8.265 8.265 8.535 -0.270 RESID 18 (Q): HA 4.330 4.330 4.757 -0.427 RESID 18 (Q): CA 55.618 55.618 54.839 0.779 RESID 18 (Q): CB 29.551 29.551 31.442 -1.891 RESID 19 (I): N 124.521 124.521 124.128 0.393 RESID 19 (I): HA 4.391 4.391 4.222 0.169 RESID 19 (I): CA 58.717 58.717 59.912 -1.195 RESID 19 (I): CB 38.465 38.465 37.545 0.919 RESID 19 (I): H 8.311 8.311 8.364 -0.053 RESID 20 (P): HA 4.383 4.383 4.410 -0.027 RESID 20 (P): CA 63.079 63.079 62.362 0.717 RESID 20 (P): CB 32.211 32.211 32.388 -0.177 RESID 21 (A): N 125.242 125.242 124.078 1.164 RESID 21 (A): HA 4.251 4.251 4.273 -0.022 RESID 21 (A): CA 52.951 52.951 52.298 0.653 RESID 21 (A): CB 19.009 19.009 18.522 0.487 RESID 21 (A): H 8.583 8.583 8.271 0.312 RESID 22 (S): N 114.635 114.635 120.689 -6.054 RESID 22 (S): HA 3.851 3.851 4.631 -0.780 RESID 22 (S): CA 58.460 58.460 57.478 0.982 RESID 22 (S): CB 63.744 63.744 64.089 -0.345 RESID 22 (S): H 8.399 8.399 8.143 0.256 RESID 23 (E): N 122.663 122.663 122.698 -0.035 RESID 23 (E): HA 4.313 4.313 4.292 0.021 RESID 23 (E): CA 56.549 56.549 56.540 0.009 RESID 23 (E): CB 29.947 29.947 30.140 -0.193 RESID 23 (E): H 8.488 8.488 8.826 -0.338 RESID 24 (Q): N 120.746 120.746 120.382 0.364 RESID 24 (Q): CA 56.388 56.388 55.784 0.604 RESID 24 (Q): CB 29.579 29.579 27.429 2.150 RESID 24 (Q): H 8.327 8.327 7.901 0.426 RESID 25 (E): CA 56.318 56.318 57.213 -0.895 RESID 25 (E): CB 30.668 30.668 27.994 2.674 RESID 26 (T): N 118.733 118.733 117.200 1.533 RESID 26 (T): HA 4.118 4.118 4.218 -0.100 RESID 26 (T): CA 63.422 63.422 62.878 0.544 RESID 26 (T): CB 69.839 69.839 69.255 0.583 RESID 26 (T): H 8.368 8.368 8.302 0.066 RESID 27 (L): N 126.160 126.160 129.081 -2.921 RESID 27 (L): HA 4.759 4.759 4.482 0.277 RESID 27 (L): CA 53.926 53.926 54.403 -0.477 RESID 27 (L): CB 43.175 43.175 42.389 0.786 RESID 27 (L): H 8.467 8.467 8.558 -0.091 RESID 28 (V): N 117.252 117.252 116.806 0.446 RESID 28 (V): HA 4.722 4.722 4.414 0.308 RESID 28 (V): CA 59.080 59.080 59.146 -0.066 RESID 28 (V): CB 34.392 34.392 33.837 0.555 RESID 28 (V): H 9.896 9.896 8.836 1.060 RESID 29 (R): N 122.567 122.567 121.901 0.666 RESID 29 (R): HA 5.218 5.218 4.675 0.543 RESID 29 (R): CA 52.544 52.544 52.801 -0.257 RESID 29 (R): CB 32.751 32.751 31.235 1.516 RESID 29 (R): H 9.111 9.111 7.954 1.157 RESID 32 (P): HA 4.094 4.094 4.183 -0.089 RESID 32 (P): CA 67.170 67.170 65.933 1.237 RESID 32 (P): CB 32.741 32.741 31.602 1.139 RESID 33 (L): N 118.835 118.835 117.435 1.400 RESID 33 (L): HA 4.208 4.208 4.145 0.063 RESID 33 (L): CA 58.299 58.299 57.446 0.853 RESID 33 (L): CB 41.232 41.232 41.551 -0.319 RESID 33 (L): H 8.806 8.806 7.903 0.903 RESID 34 (L): N 119.527 119.527 119.771 -0.244 RESID 34 (L): HA 4.055 4.055 4.049 0.006 RESID 34 (L): CA 57.006 57.006 57.768 -0.762 RESID 34 (L): CB 40.439 40.439 41.386 -0.947 RESID 34 (L): H 7.749 7.749 7.574 0.175 RESID 35 (L): N 119.928 119.928 121.314 -1.386 RESID 35 (L): HA 3.830 3.830 3.888 -0.058 RESID 35 (L): CA 58.219 58.219 58.551 -0.332 RESID 35 (L): CB 41.507 41.507 41.520 -0.013 RESID 35 (L): H 8.667 8.667 8.555 0.112 RESID 36 (K): N 118.343 118.343 119.230 -0.887 RESID 36 (K): HA 3.848 3.848 3.896 -0.048 RESID 36 (K): CA 59.677 59.677 60.038 -0.361 RESID 36 (K): CB 32.300 32.300 32.358 -0.058 RESID 36 (K): H 7.953 7.953 8.312 -0.359 RESID 37 (L): N 121.579 121.579 118.154 3.425 RESID 37 (L): HA 3.706 3.706 4.145 -0.439 RESID 37 (L): CA 59.875 59.875 57.642 2.233 RESID 37 (L): CB 41.170 41.170 41.141 0.029 RESID 37 (L): H 7.523 7.523 7.459 0.064 RESID 38 (L): N 120.817 120.817 120.906 -0.089 RESID 38 (L): HA 3.591 3.591 3.834 -0.243 RESID 38 (L): CA 58.117 58.117 58.511 -0.394 RESID 38 (L): CB 39.584 39.584 40.605 -1.021 RESID 38 (L): H 8.376 8.376 8.675 -0.299 RESID 39 (K): N 117.615 117.615 119.902 -2.287 RESID 39 (K): HA 4.305 4.305 4.100 0.205 RESID 39 (K): CA 59.290 59.290 58.457 0.833 RESID 39 (K): CB 32.095 32.095 32.001 0.094 RESID 39 (K): H 8.825 8.825 8.506 0.319 RESID 40 (S): N 117.257 117.257 116.168 1.089 RESID 40 (S): HA 4.417 4.417 4.327 0.090 RESID 40 (S): CA 61.764 61.764 61.464 0.300 RESID 40 (S): CB 62.840 62.840 63.455 -0.615 RESID 40 (S): H 7.968 7.968 7.685 0.283 RESID 41 (V): N 112.959 112.959 113.807 -0.848 RESID 41 (V): HA 4.797 4.797 4.473 0.324 RESID 41 (V): CA 60.545 60.545 60.671 -0.126 RESID 41 (V): CB 30.873 30.873 31.470 -0.597 RESID 41 (V): H 7.257 7.257 7.365 -0.108 RESID 42 (G): N 106.007 106.007 106.818 -0.811 RESID 42 (G): CA 45.513 45.513 44.838 0.675 RESID 42 (G): H 7.489 7.489 7.446 0.043 RESID 43 (A): N 125.114 125.114 122.604 2.510 RESID 43 (A): HA 4.005 4.005 3.940 0.065 RESID 43 (A): CA 53.438 53.438 51.383 2.055 RESID 43 (A): CB 18.598 18.598 18.596 0.002 RESID 43 (A): H 7.285 7.285 7.988 -0.703 RESID 44 (Q): N 117.389 117.389 122.475 -5.086 RESID 44 (Q): HA 4.596 4.596 4.222 0.374 RESID 44 (Q): CA 55.699 55.699 55.949 -0.250 RESID 44 (Q): CB 31.343 31.343 29.197 2.146 RESID 44 (Q): H 8.881 8.881 8.605 0.276 RESID 45 (K): N 117.973 117.973 120.831 -2.858 RESID 45 (K): HA 4.712 4.712 4.279 0.433 RESID 45 (K): CA 55.501 55.501 55.873 -0.372 RESID 45 (K): CB 35.143 35.143 32.869 2.274 RESID 45 (K): H 7.383 7.383 7.554 -0.171 RESID 46 (D): HA 4.980 4.980 4.551 0.429 RESID 46 (D): CA 55.167 55.167 55.101 0.066 RESID 46 (D): CB 42.182 42.182 41.483 0.699 RESID 47 (T): N 109.235 109.235 108.654 0.581 RESID 47 (T): HA 5.025 5.025 4.348 0.677 RESID 47 (T): CA 59.584 59.584 60.279 -0.695 RESID 47 (T): CB 71.849 71.849 70.872 0.977 RESID 47 (T): H 6.966 6.966 7.369 -0.403 RESID 48 (Y): N 117.638 117.638 117.111 0.527 RESID 48 (Y): HA 4.924 4.924 5.187 -0.263 RESID 48 (Y): CA 57.810 57.810 55.967 1.843 RESID 48 (Y): CB 46.248 46.248 40.454 5.794 RESID 48 (Y): H 8.635 8.635 7.966 0.669 RESID 49 (T): N 111.656 111.656 108.968 2.688 RESID 49 (T): HA 5.112 5.112 4.881 0.231 RESID 49 (T): CA 60.730 60.730 59.158 1.572 RESID 49 (T): CB 70.803 70.803 71.658 -0.855 RESID 49 (T): H 9.277 9.277 9.329 -0.052 RESID 50 (M): N 121.950 121.950 119.690 2.260 RESID 50 (M): HA 4.481 4.481 4.229 0.252 RESID 50 (M): CA 57.190 57.190 60.321 -3.131 RESID 50 (M): CB 29.949 29.949 32.148 -2.199 RESID 50 (M): H 9.554 9.554 9.077 0.477 RESID 51 (K): N 118.032 118.032 118.973 -0.941 RESID 51 (K): HA 3.965 3.965 4.061 -0.096 RESID 51 (K): CA 60.249 60.249 59.631 0.618 RESID 51 (K): CB 32.595 32.595 32.045 0.550 RESID 51 (K): H 8.478 8.478 8.517 -0.039 RESID 52 (E): N 120.286 120.286 119.731 0.555 RESID 52 (E): CA 59.621 59.621 59.157 0.464 RESID 52 (E): CB 31.733 31.733 29.825 1.908 RESID 52 (E): H 8.047 8.047 7.732 0.315 RESID 53 (V): N 119.733 119.733 120.289 -0.556 RESID 53 (V): HA 3.388 3.388 3.594 -0.206 RESID 53 (V): CA 68.130 68.130 65.964 2.166 RESID 53 (V): CB 31.205 31.205 31.809 -0.604 RESID 53 (V): H 8.383 8.383 7.877 0.506 RESID 54 (L): N 117.367 117.367 119.858 -2.491 RESID 54 (L): CA 58.490 58.490 58.325 0.165 RESID 54 (L): CB 41.216 41.216 41.024 0.192 RESID 54 (L): H 8.612 8.612 7.754 0.858 RESID 55 (F): N 122.765 122.765 121.468 1.297 RESID 55 (F): HA 4.433 4.433 3.931 0.502 RESID 55 (F): CA 61.653 61.653 62.558 -0.905 RESID 55 (F): CB 38.700 38.700 39.055 -0.355 RESID 55 (F): H 8.427 8.427 8.074 0.353 RESID 56 (Y): N 119.383 119.383 116.961 2.422 RESID 56 (Y): HA 3.942 3.942 4.088 -0.146 RESID 56 (Y): CA 62.948 62.948 61.845 1.103 RESID 56 (Y): CB 38.727 38.727 38.282 0.445 RESID 56 (Y): H 8.628 8.628 8.562 0.066 RESID 57 (L): N 120.850 120.850 121.560 -0.710 RESID 57 (L): HA 3.944 3.944 3.915 0.029 RESID 57 (L): CA 58.326 58.326 57.673 0.653 RESID 57 (L): CB 42.771 42.771 41.842 0.929 RESID 57 (L): H 8.866 8.866 8.847 0.019 RESID 58 (G): N 106.768 106.768 105.516 1.252 RESID 58 (G): CA 46.351 46.351 46.981 -0.630 RESID 58 (G): H 8.354 8.354 8.627 -0.273 RESID 59 (Q): N 119.028 119.028 121.571 -2.543 RESID 59 (Q): HA 3.854 3.854 3.882 -0.028 RESID 59 (Q): CA 58.288 58.288 58.749 -0.461 RESID 59 (Q): CB 28.461 28.461 27.991 0.469 RESID 59 (Q): H 7.668 7.668 7.517 0.151 RESID 60 (Y): N 123.972 123.972 121.260 2.712 RESID 60 (Y): CA 62.800 62.800 61.842 0.959 RESID 60 (Y): CB 38.530 38.530 38.419 0.111 RESID 60 (Y): H 8.652 8.652 7.639 1.013 RESID 61 (I): N 118.923 118.923 119.204 -0.281 RESID 61 (I): HA 3.070 3.070 3.577 -0.507 RESID 61 (I): CA 65.899 65.899 64.925 0.974 RESID 61 (I): CB 37.826 37.826 37.869 -0.043 RESID 61 (I): H 8.033 8.033 7.701 0.332 RESID 62 (M): N 116.136 116.136 118.980 -2.844 RESID 62 (M): HA 3.961 3.961 4.440 -0.479 RESID 62 (M): CA 59.671 59.671 57.739 1.932 RESID 62 (M): CB 33.546 33.546 31.542 2.004 RESID 62 (M): H 8.188 8.188 8.584 -0.396 RESID 63 (T): N 115.445 115.445 113.043 2.402 RESID 63 (T): HA 3.947 3.947 4.032 -0.085 RESID 63 (T): CA 66.131 66.131 65.409 0.722 RESID 63 (T): CB 69.288 69.288 68.958 0.330 RESID 63 (T): H 8.561 8.561 8.293 0.268 RESID 64 (K): N 118.359 118.359 118.877 -0.518 RESID 64 (K): HA 3.995 3.995 4.244 -0.249 RESID 64 (K): CA 56.222 56.222 54.928 1.294 RESID 64 (K): CB 31.144 31.144 32.505 -1.361 RESID 64 (K): H 7.566 7.566 7.503 0.063 RESID 65 (R): N 117.228 117.228 116.699 0.529 RESID 65 (R): HA 3.272 3.272 3.898 -0.626 RESID 65 (R): CA 56.344 56.344 56.259 0.085 RESID 65 (R): CB 26.420 26.420 26.819 -0.399 RESID 65 (R): H 7.495 7.495 7.531 -0.036 RESID 66 (L): N 113.387 113.387 117.143 -3.756 RESID 66 (L): HA 4.225 4.225 4.317 -0.092 RESID 66 (L): CA 55.221 55.221 54.368 0.853 RESID 66 (L): CB 41.930 41.930 42.099 -0.169 RESID 66 (L): H 7.446 7.446 8.146 -0.700 RESID 67 (Y): N 112.524 112.524 115.522 -2.998 RESID 67 (Y): HA 5.199 5.199 4.556 0.643 RESID 67 (Y): CA 53.662 53.662 54.730 -1.067 RESID 67 (Y): CB 39.181 39.181 39.273 -0.092 RESID 67 (Y): H 6.193 6.193 6.934 -0.741 RESID 68 (D): N 123.815 123.815 120.663 3.152 RESID 68 (D): HA 4.418 4.418 4.880 -0.462 RESID 68 (D): CA 54.174 54.174 53.683 0.491 RESID 68 (D): CB 42.901 42.901 43.336 -0.435 RESID 68 (D): H 8.656 8.656 8.647 0.009 RESID 69 (E): N 124.512 124.512 122.962 1.550 RESID 69 (E): HA 4.014 4.014 4.226 -0.212 RESID 69 (E): CA 59.606 59.606 58.334 1.272 RESID 69 (E): CB 30.122 30.122 29.960 0.162 RESID 69 (E): H 8.695 8.695 8.671 0.024 RESID 70 (K): N 115.928 115.928 117.132 -1.204 RESID 70 (K): HA 4.471 4.471 4.457 0.014 RESID 70 (K): CA 57.113 57.113 56.557 0.556 RESID 70 (K): CB 33.430 33.430 33.930 -0.500 RESID 70 (K): H 8.233 8.233 8.878 -0.645 RESID 71 (Q): N 122.137 122.137 121.165 0.972 RESID 71 (Q): HA 4.709 4.709 4.464 0.245 RESID 71 (Q): CA 53.981 53.981 54.513 -0.532 RESID 71 (Q): CB 29.264 29.264 28.683 0.581 RESID 71 (Q): H 8.479 8.479 8.810 -0.331 RESID 72 (Q): N 118.771 118.771 121.752 -2.981 RESID 72 (Q): HA 4.712 4.712 4.089 0.623 RESID 72 (Q): CA 59.553 59.553 57.862 1.691 RESID 72 (Q): CB 26.431 26.431 28.908 -2.477 RESID 72 (Q): H 8.470 8.470 8.609 -0.139 RESID 73 (H): N 107.762 107.762 112.862 -5.100 RESID 73 (H): HA 4.591 4.591 4.622 -0.031 RESID 73 (H): CA 55.568 55.568 54.673 0.895 RESID 73 (H): CB 31.140 31.140 29.730 1.410 RESID 73 (H): H 7.580 7.580 7.934 -0.354 RESID 74 (I): N 123.627 123.627 121.145 2.482 RESID 74 (I): HA 4.065 4.065 4.283 -0.218 RESID 74 (I): CA 60.355 60.355 58.689 1.666 RESID 74 (I): CB 36.969 36.969 39.611 -2.642 RESID 74 (I): H 7.997 7.997 7.668 0.329 RESID 75 (V): N 125.536 125.536 125.720 -0.184 RESID 75 (V): HA 3.677 3.677 4.146 -0.469 RESID 75 (V): CA 60.825 60.825 61.076 -0.251 RESID 75 (V): CB 32.335 32.335 32.836 -0.501 RESID 75 (V): H 8.317 8.317 8.736 -0.419 RESID 76 (Y): N 125.565 125.565 126.875 -1.310 RESID 76 (Y): HA 4.651 4.651 4.659 -0.008 RESID 76 (Y): CA 61.439 61.439 61.061 0.378 RESID 76 (Y): CB 38.643 38.643 40.219 -1.577 RESID 76 (Y): H 8.286 8.286 8.874 -0.588 RESID 77 (C): N 116.918 116.918 115.423 1.495 RESID 77 (C): HA 4.792 4.792 3.813 0.979 RESID 77 (C): CA 56.171 56.171 60.962 -4.791 RESID 77 (C): CB 29.070 29.070 25.967 3.103 RESID 77 (C): H 8.469 8.469 8.319 0.150 RESID 78 (S): N 116.190 116.190 117.706 -1.516 RESID 78 (S): HA 4.350 4.350 4.183 0.167 RESID 78 (S): CA 59.984 59.984 61.243 -1.259 RESID 78 (S): CB 63.259 63.259 61.533 1.726 RESID 78 (S): H 7.806 7.806 8.866 -1.060 RESID 79 (N): HA 4.633 4.633 4.795 -0.162 RESID 79 (N): CA 53.536 53.536 53.732 -0.196 RESID 79 (N): CB 37.889 37.889 38.885 -0.996 RESID 80 (D): N 118.119 118.119 119.052 -0.933 RESID 80 (D): HA 4.865 4.865 4.733 0.132 RESID 80 (D): CA 53.262 53.262 53.429 -0.167 RESID 80 (D): CB 47.111 47.111 42.875 4.236 RESID 80 (D): H 7.695 7.695 7.240 0.455 RESID 81 (L): N 129.630 129.630 122.384 7.246 RESID 81 (L): HA 4.229 4.229 4.531 -0.302 RESID 81 (L): CA 58.210 58.210 55.387 2.823 RESID 81 (L): CB 42.285 42.285 42.705 -0.420 RESID 81 (L): H 8.583 8.583 8.820 -0.237 RESID 82 (L): N 118.377 118.377 121.446 -3.069 RESID 82 (L): HA 3.678 3.678 3.939 -0.261 RESID 82 (L): CA 58.055 58.055 58.565 -0.510 RESID 82 (L): CB 42.490 42.490 41.888 0.602 RESID 82 (L): H 9.935 9.935 9.423 0.512 RESID 83 (G): N 106.970 106.970 104.171 2.799 RESID 83 (G): CA 47.928 47.928 46.913 1.015 RESID 83 (G): H 7.852 7.852 8.046 -0.194 RESID 84 (D): N 123.256 123.256 123.520 -0.264 RESID 84 (D): HA 4.425 4.425 4.584 -0.159 RESID 84 (D): CA 56.925 56.925 57.178 -0.253 RESID 84 (D): CB 40.098 40.098 41.080 -0.982 RESID 84 (D): H 7.606 7.606 7.885 -0.279 RESID 85 (L): N 118.775 118.775 119.524 -0.749 RESID 85 (L): HA 4.147 4.147 4.037 0.110 RESID 85 (L): CA 57.252 57.252 57.267 -0.015 RESID 85 (L): CB 41.605 41.605 41.441 0.164 RESID 85 (L): H 8.039 8.039 8.322 -0.283 RESID 86 (F): N 117.692 117.692 118.746 -1.054 RESID 86 (F): HA 4.533 4.533 4.329 0.204 RESID 86 (F): CA 56.831 56.831 59.251 -2.420 RESID 86 (F): CB 38.187 38.187 39.414 -1.227 RESID 86 (F): H 8.685 8.685 7.636 1.049 RESID 87 (G): N 108.119 108.119 108.473 -0.354 RESID 87 (G): CA 46.403 46.403 44.782 1.621 RESID 87 (G): H 8.341 8.341 7.776 0.565 RESID 88 (V): N 108.539 108.539 114.738 -6.199 RESID 88 (V): HA 5.014 5.014 4.802 0.212 RESID 88 (V): CA 57.074 57.074 58.241 -1.167 RESID 88 (V): CB 34.907 34.907 33.788 1.119 RESID 88 (V): H 7.151 7.151 8.100 -0.949 RESID 89 (P): HA 4.490 4.490 4.783 -0.293 RESID 89 (P): CA 63.290 63.290 64.205 -0.915 RESID 89 (P): CB 32.126 32.126 32.576 -0.450 RESID 90 (S): N 111.503 111.503 110.863 0.640 RESID 90 (S): HA 5.449 5.449 5.180 0.269 RESID 90 (S): CA 56.830 56.830 57.317 -0.487 RESID 90 (S): CB 65.061 65.061 65.038 0.023 RESID 90 (S): H 7.340 7.340 7.470 -0.130 RESID 91 (F): N 114.715 114.715 120.689 -5.974 RESID 91 (F): HA 4.903 4.903 5.055 -0.152 RESID 91 (F): CA 56.704 56.704 55.875 0.829 RESID 91 (F): CB 40.454 40.454 42.373 -1.919 RESID 91 (F): H 8.490 8.490 8.890 -0.400 RESID 92 (S): N 112.135 112.135 117.326 -5.191 RESID 92 (S): HA 5.815 5.815 4.987 0.828 RESID 92 (S): CA 53.850 53.850 56.649 -2.799 RESID 92 (S): CB 64.337 64.337 65.557 -1.220 RESID 92 (S): H 8.746 8.746 8.576 0.170 RESID 93 (V): N 128.542 128.542 116.266 12.276 RESID 93 (V): HA 4.069 4.069 4.097 -0.028 RESID 93 (V): CA 64.409 64.409 64.392 0.017 RESID 93 (V): CB 32.670 32.670 31.691 0.979 RESID 93 (V): H 10.537 10.537 8.716 1.821 RESID 94 (K): N 113.211 113.211 117.073 -3.862 RESID 94 (K): HA 4.156 4.156 4.303 -0.147 RESID 94 (K): CA 57.434 57.434 55.907 1.527 RESID 94 (K): CB 32.351 32.351 31.990 0.361 RESID 94 (K): H 8.006 8.006 7.882 0.124 RESID 95 (E): N 120.897 120.897 120.723 0.174 RESID 95 (E): HA 4.541 4.541 4.542 -0.001 RESID 95 (E): CA 54.536 54.536 54.898 -0.362 RESID 95 (E): CB 27.570 27.570 27.923 -0.353 RESID 95 (E): H 7.610 7.610 7.567 0.043 RESID 96 (H): N 120.577 120.577 121.211 -0.634 RESID 96 (H): CA 59.300 59.300 59.169 0.131 RESID 96 (H): CB 31.294 31.294 29.995 1.299 RESID 96 (H): H 7.573 7.573 7.558 0.015 RESID 97 (R): HA 4.041 4.041 4.076 -0.035 RESID 97 (R): CA 59.364 59.364 59.178 0.186 RESID 97 (R): CB 28.976 28.976 29.417 -0.441 RESID 98 (K): N 119.203 119.203 119.546 -0.343 RESID 98 (K): HA 4.024 4.024 4.240 -0.216 RESID 98 (K): CA 59.445 59.445 58.114 1.331 RESID 98 (K): CB 32.440 32.440 31.785 0.655 RESID 98 (K): H 7.564 7.564 7.411 0.153 RESID 99 (I): N 119.815 119.815 120.884 -1.069 RESID 99 (I): HA 3.158 3.158 3.529 -0.371 RESID 99 (I): CA 65.558 65.558 63.071 2.487 RESID 99 (I): CB 37.203 37.203 36.181 1.022 RESID 99 (I): H 7.534 7.534 7.536 -0.002 RESID 100 (Y): N 117.378 117.378 117.777 -0.399 RESID 100 (Y): HA 3.844 3.844 4.263 -0.418 RESID 100 (Y): CA 62.399 62.399 59.464 2.935 RESID 100 (Y): CB 36.968 36.968 37.293 -0.325 RESID 100 (Y): H 7.822 7.822 8.021 -0.199 RESID 101 (T): N 114.634 114.634 113.792 0.842 RESID 101 (T): HA 3.897 3.897 4.239 -0.342 RESID 101 (T): CA 67.236 67.236 65.977 1.259 RESID 101 (T): CB 68.781 68.781 68.648 0.133 RESID 101 (T): H 8.150 8.150 8.392 -0.242 RESID 102 (M): N 120.935 120.935 118.766 2.169 RESID 102 (M): HA 3.692 3.692 4.556 -0.864 RESID 102 (M): CA 59.971 59.971 58.542 1.429 RESID 102 (M): CB 30.449 30.449 31.943 -1.494 RESID 102 (M): H 7.741 7.741 7.797 -0.056 RESID 103 (I): N 119.603 119.603 119.293 0.310 RESID 103 (I): HA 3.405 3.405 3.857 -0.452 RESID 103 (I): CA 66.696 66.696 63.916 2.780 RESID 103 (I): CB 37.731 37.731 38.490 -0.760 RESID 103 (I): H 7.924 7.924 7.393 0.531 RESID 104 (Y): N 119.183 119.183 121.292 -2.109 RESID 104 (Y): HA 4.143 4.143 4.151 -0.008 RESID 104 (Y): CA 61.474 61.474 61.558 -0.084 RESID 104 (Y): CB 37.360 37.360 38.202 -0.842 RESID 104 (Y): H 8.863 8.863 8.923 -0.060 RESID 105 (R): N 116.526 116.526 118.558 -2.032 RESID 105 (R): HA 4.347 4.347 3.577 0.770 RESID 105 (R): CA 58.366 58.366 58.738 -0.372 RESID 105 (R): CB 30.345 30.345 30.228 0.117 RESID 105 (R): H 7.540 7.540 8.226 -0.686 RESID 106 (N): N 117.310 117.310 116.258 1.052 RESID 106 (N): HA 4.828 4.828 4.853 -0.025 RESID 106 (N): CA 54.375 54.375 53.087 1.288 RESID 106 (N): CB 41.987 41.987 40.330 1.657 RESID 106 (N): H 8.369 8.369 7.910 0.459 RESID 107 (L): N 118.221 118.221 116.774 1.447 RESID 107 (L): HA 4.998 4.998 5.422 -0.424 RESID 107 (L): CA 53.585 53.585 53.279 0.306 RESID 107 (L): CB 43.653 43.653 44.602 -0.949 RESID 107 (L): H 7.295 7.295 7.183 0.112 RESID 108 (V): N 122.315 122.315 118.767 3.548 RESID 108 (V): HA 3.973 3.973 4.463 -0.490 RESID 108 (V): CA 63.403 63.403 60.938 2.465 RESID 108 (V): CB 32.361 32.361 33.397 -1.036 RESID 108 (V): H 9.067 9.067 8.834 0.233 N HA C CA CB H RESID 5 (N): 2.848 -0.199 ----- 1.098 -1.765 0.757 RESID 6 (M): 1.455 -0.223 ----- -0.628 -1.071 -0.109 RESID 7 (S): -1.758 -0.024 ----- -1.794 0.120 -1.123 RESID 8 (V): 9.755 -0.059 ----- 1.232 -0.992 0.944 RESID 9 (P): ----- 0.181 ----- -1.304 0.213 ----- RESID 10 (T): 0.618 -0.090 ----- 0.710 -0.579 0.979 RESID 11 (D): -2.712 0.024 ----- -0.658 -0.551 0.008 RESID 12 (G): 1.074 ----- ----- 0.688 ----- 0.374 RESID 13 (A): -0.029 -0.358 ----- 1.056 -0.567 -0.035 RESID 14 (V): 1.901 0.181 ----- -1.088 0.659 -0.158 RESID 15 (T): 4.936 -0.119 ----- 1.080 -0.771 0.878 RESID 16 (T): -2.922 ----- ----- -1.703 0.788 -0.270 RESID 18 (Q): ----- -0.427 ----- 0.779 -1.891 ----- RESID 19 (I): 0.393 0.169 ----- -1.195 0.919 -0.053 RESID 20 (P): ----- -0.027 ----- 0.717 -0.177 ----- RESID 21 (A): 1.164 -0.022 ----- 0.653 0.487 0.312 RESID 22 (S): -6.054 -0.780 ----- 0.982 -0.345 0.256 RESID 23 (E): -0.035 0.021 ----- 0.009 -0.193 -0.338 RESID 24 (Q): 0.364 ----- ----- 0.604 2.150 0.426 RESID 25 (E): ----- ----- ----- -0.895 2.674 ----- RESID 26 (T): 1.533 -0.100 ----- 0.544 0.583 0.066 RESID 27 (L): -2.921 0.277 ----- -0.477 0.786 -0.091 RESID 28 (V): 0.446 0.308 ----- -0.066 0.555 1.060 RESID 29 (R): 0.666 0.543 ----- -0.257 1.516 1.157 RESID 32 (P): ----- -0.089 ----- 1.237 1.139 ----- RESID 33 (L): 1.400 0.063 ----- 0.853 -0.319 0.903 RESID 34 (L): -0.244 0.006 ----- -0.762 -0.947 0.175 RESID 35 (L): -1.386 -0.058 ----- -0.332 -0.013 0.112 RESID 36 (K): -0.887 -0.048 ----- -0.361 -0.058 -0.359 RESID 37 (L): 3.425 -0.439 ----- 2.233 0.029 0.064 RESID 38 (L): -0.089 -0.243 ----- -0.394 -1.021 -0.299 RESID 39 (K): -2.287 0.205 ----- 0.833 0.094 0.319 RESID 40 (S): 1.089 0.090 ----- 0.300 -0.615 0.283 RESID 41 (V): -0.848 0.324 ----- -0.126 -0.597 -0.108 RESID 42 (G): -0.811 ----- ----- 0.675 ----- 0.043 RESID 43 (A): 2.510 0.065 ----- 2.055 0.002 -0.703 RESID 44 (Q): -5.086 0.374 ----- -0.250 2.146 0.276 RESID 45 (K): -2.858 0.433 ----- -0.372 2.274 -0.171 RESID 46 (D): ----- 0.429 ----- 0.066 0.699 ----- RESID 47 (T): 0.581 0.677 ----- -0.695 0.977 -0.403 RESID 48 (Y): 0.527 -0.263 ----- 1.843 5.794 0.669 RESID 49 (T): 2.688 0.231 ----- 1.572 -0.855 -0.052 RESID 50 (M): 2.260 0.252 ----- -3.131 -2.199 0.477 RESID 51 (K): -0.941 -0.096 ----- 0.618 0.550 -0.039 RESID 52 (E): 0.555 ----- ----- 0.464 1.908 0.315 RESID 53 (V): -0.556 -0.206 ----- 2.166 -0.604 0.506 RESID 54 (L): -2.491 ----- ----- 0.165 0.192 0.858 RESID 55 (F): 1.297 0.502 ----- -0.905 -0.355 0.353 RESID 56 (Y): 2.422 -0.146 ----- 1.103 0.445 0.066 RESID 57 (L): -0.710 0.029 ----- 0.653 0.929 0.019 RESID 58 (G): 1.252 ----- ----- -0.630 ----- -0.273 RESID 59 (Q): -2.543 -0.028 ----- -0.461 0.469 0.151 RESID 60 (Y): 2.712 ----- ----- 0.959 0.111 1.013 RESID 61 (I): -0.281 -0.507 ----- 0.974 -0.043 0.332 RESID 62 (M): -2.844 -0.479 ----- 1.932 2.004 -0.396 RESID 63 (T): 2.402 -0.085 ----- 0.722 0.330 0.268 RESID 64 (K): -0.518 -0.249 ----- 1.294 -1.361 0.063 RESID 65 (R): 0.529 -0.626 ----- 0.085 -0.399 -0.036 RESID 66 (L): -3.756 -0.092 ----- 0.853 -0.169 -0.700 RESID 67 (Y): -2.998 0.643 ----- -1.067 -0.092 -0.741 RESID 68 (D): 3.152 -0.462 ----- 0.491 -0.435 0.009 RESID 69 (E): 1.550 -0.212 ----- 1.272 0.162 0.024 RESID 70 (K): -1.204 0.014 ----- 0.556 -0.500 -0.645 RESID 71 (Q): 0.972 0.245 ----- -0.532 0.581 -0.331 RESID 72 (Q): -2.981 0.623 ----- 1.691 -2.477 -0.139 RESID 73 (H): -5.100 -0.031 ----- 0.895 1.410 -0.354 RESID 74 (I): 2.482 -0.218 ----- 1.666 -2.642 0.329 RESID 75 (V): -0.184 -0.469 ----- -0.251 -0.501 -0.419 RESID 76 (Y): -1.310 -0.008 ----- 0.378 -1.577 -0.588 RESID 77 (C): 1.495 0.979 ----- -4.791 3.103 0.150 RESID 78 (S): -1.516 0.167 ----- -1.259 1.726 -1.060 RESID 79 (N): ----- -0.162 ----- -0.196 -0.996 ----- RESID 80 (D): -0.933 0.132 ----- -0.167 4.236 0.455 RESID 81 (L): 7.246 -0.302 ----- 2.823 -0.420 -0.237 RESID 82 (L): -3.069 -0.261 ----- -0.510 0.602 0.512 RESID 83 (G): 2.799 ----- ----- 1.015 ----- -0.194 RESID 84 (D): -0.264 -0.159 ----- -0.253 -0.982 -0.279 RESID 85 (L): -0.749 0.110 ----- -0.015 0.164 -0.283 RESID 86 (F): -1.054 0.204 ----- -2.420 -1.227 1.049 RESID 87 (G): -0.354 ----- ----- 1.621 ----- 0.565 RESID 88 (V): -6.199 0.212 ----- -1.167 1.119 -0.949 RESID 89 (P): ----- -0.293 ----- -0.915 -0.450 ----- RESID 90 (S): 0.640 0.269 ----- -0.487 0.023 -0.130 RESID 91 (F): -5.974 -0.152 ----- 0.829 -1.919 -0.400 RESID 92 (S): -5.191 0.828 ----- -2.799 -1.220 0.170 RESID 93 (V): 12.276 -0.028 ----- 0.017 0.979 1.821 RESID 94 (K): -3.862 -0.147 ----- 1.527 0.361 0.124 RESID 95 (E): 0.174 -0.001 ----- -0.362 -0.353 0.043 RESID 96 (H): -0.634 ----- ----- 0.131 1.299 0.015 RESID 97 (R): ----- -0.035 ----- 0.186 -0.441 ----- RESID 98 (K): -0.343 -0.216 ----- 1.331 0.655 0.153 RESID 99 (I): -1.069 -0.371 ----- 2.487 1.022 -0.002 RESID 100 (Y): -0.399 -0.418 ----- 2.935 -0.325 -0.199 RESID 101 (T): 0.842 -0.342 ----- 1.259 0.133 -0.242 RESID 102 (M): 2.169 -0.864 ----- 1.429 -1.494 -0.056 RESID 103 (I): 0.310 -0.452 ----- 2.780 -0.760 0.531 RESID 104 (Y): -2.109 -0.008 ----- -0.084 -0.842 -0.060 RESID 105 (R): -2.032 0.770 ----- -0.372 0.117 -0.686 RESID 106 (N): 1.052 -0.025 ----- 1.288 1.657 0.459 RESID 107 (L): 1.447 -0.424 ----- 0.306 -0.949 0.112 RESID 108 (V): 3.548 -0.490 ----- 2.465 -1.036 0.233 DATA CS_STAT_INFO N RMS: 2.918 ppm Count: 92 Average Difference: 0.002 +/- 2.934 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 100 Average Difference: 0.016 +/- 0.361 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: 1.306 ppm Count: 102 Average Difference: -0.267 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.315 ppm Count: 97 Average Difference: -0.119 +/- 1.317 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 92 Average Difference: -0.082 +/- 0.510 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.557 -0.257 RESID 4 (T): CA 61.960 61.960 61.971 -0.011 RESID 4 (T): CB 69.667 69.667 69.999 -0.332 RESID 5 (N): N 120.955 120.955 124.547 -3.592 RESID 5 (N): HA 4.703 4.703 4.619 0.084 RESID 5 (N): CA 53.451 53.451 54.421 -0.970 RESID 5 (N): CB 38.633 38.633 39.248 -0.615 RESID 5 (N): H 8.547 8.547 8.957 -0.410 RESID 6 (M): N 120.865 120.865 119.050 1.815 RESID 6 (M): HA 4.508 4.508 4.692 -0.184 RESID 6 (M): CA 55.464 55.464 54.437 1.027 RESID 6 (M): CB 32.690 32.690 35.583 -2.893 RESID 6 (M): H 8.376 8.376 7.591 0.785 RESID 7 (S): N 117.571 117.571 118.998 -1.427 RESID 7 (S): HA 4.447 4.447 4.615 -0.168 RESID 7 (S): CA 58.409 58.409 57.809 0.600 RESID 7 (S): CB 63.762 63.762 61.389 2.373 RESID 7 (S): H 8.383 8.383 8.507 -0.124 RESID 8 (V): N 123.292 123.292 121.934 1.358 RESID 8 (V): HA 4.445 4.445 4.248 0.197 RESID 8 (V): CA 59.848 59.848 60.306 -0.458 RESID 8 (V): CB 32.663 32.663 31.498 1.165 RESID 8 (V): H 8.230 8.230 7.660 0.570 RESID 9 (P): HA 4.479 4.479 4.564 -0.085 RESID 9 (P): CA 63.289 63.289 63.126 0.163 RESID 9 (P): CB 32.259 32.259 30.884 1.375 RESID 10 (T): N 114.464 114.464 116.669 -2.205 RESID 10 (T): HA 4.308 4.308 4.381 -0.073 RESID 10 (T): CA 61.922 61.922 63.032 -1.110 RESID 10 (T): CB 69.803 69.803 69.465 0.338 RESID 10 (T): H 8.366 8.366 8.216 0.150 RESID 11 (D): N 122.670 122.670 122.531 0.139 RESID 11 (D): HA 4.596 4.596 4.793 -0.197 RESID 11 (D): CA 54.476 54.476 54.206 0.270 RESID 11 (D): CB 41.106 41.106 41.135 -0.029 RESID 11 (D): H 8.405 8.405 8.479 -0.074 RESID 12 (G): N 109.721 109.721 108.870 0.851 RESID 12 (G): CA 45.317 45.317 44.433 0.884 RESID 12 (G): H 8.417 8.417 7.854 0.563 RESID 13 (A): N 123.725 123.725 129.230 -5.505 RESID 13 (A): HA 4.321 4.321 4.474 -0.153 RESID 13 (A): CA 52.513 52.513 51.754 0.759 RESID 13 (A): CB 19.270 19.270 19.731 -0.461 RESID 13 (A): H 8.171 8.171 8.048 0.123 RESID 14 (V): N 119.783 119.783 120.322 -0.539 RESID 14 (V): HA 4.180 4.180 4.148 0.032 RESID 14 (V): CA 62.268 62.268 63.250 -0.982 RESID 14 (V): CB 32.799 32.799 31.647 1.152 RESID 14 (V): H 8.253 8.253 8.198 0.055 RESID 15 (T): N 118.563 118.563 112.241 6.322 RESID 15 (T): HA 4.442 4.442 4.554 -0.112 RESID 15 (T): CA 61.689 61.689 61.386 0.303 RESID 15 (T): CB 69.813 69.813 70.482 -0.669 RESID 15 (T): H 8.399 8.399 7.597 0.802 RESID 16 (T): N 116.582 116.582 119.443 -2.861 RESID 16 (T): CA 61.762 61.762 63.404 -1.642 RESID 16 (T): CB 69.914 69.914 69.386 0.528 RESID 16 (T): H 8.265 8.265 8.672 -0.407 RESID 18 (Q): HA 4.330 4.330 4.585 -0.255 RESID 18 (Q): CA 55.618 55.618 54.778 0.840 RESID 18 (Q): CB 29.551 29.551 30.053 -0.502 RESID 19 (I): N 124.521 124.521 122.509 2.012 RESID 19 (I): HA 4.391 4.391 4.313 0.078 RESID 19 (I): CA 58.717 58.717 59.154 -0.437 RESID 19 (I): CB 38.465 38.465 37.757 0.708 RESID 19 (I): H 8.311 8.311 8.293 0.018 RESID 20 (P): HA 4.383 4.383 4.455 -0.072 RESID 20 (P): CA 63.079 63.079 62.664 0.415 RESID 20 (P): CB 32.211 32.211 31.938 0.273 RESID 21 (A): N 125.242 125.242 128.586 -3.344 RESID 21 (A): HA 4.251 4.251 4.401 -0.150 RESID 21 (A): CA 52.951 52.951 51.504 1.448 RESID 21 (A): CB 19.009 19.009 17.835 1.174 RESID 21 (A): H 8.583 8.583 8.486 0.097 RESID 22 (S): N 114.635 114.635 116.771 -2.136 RESID 22 (S): HA 3.851 3.851 4.352 -0.501 RESID 22 (S): CA 58.460 58.460 60.038 -1.578 RESID 22 (S): CB 63.744 63.744 64.068 -0.324 RESID 22 (S): H 8.399 8.399 8.119 0.280 RESID 23 (E): N 122.663 122.663 122.078 0.585 RESID 23 (E): HA 4.313 4.313 4.468 -0.155 RESID 23 (E): CA 56.549 56.549 55.478 1.071 RESID 23 (E): CB 29.947 29.947 29.566 0.381 RESID 23 (E): H 8.488 8.488 8.482 0.006 RESID 24 (Q): N 120.746 120.746 125.744 -4.998 RESID 24 (Q): CA 56.388 56.388 55.175 1.213 RESID 24 (Q): CB 29.579 29.579 29.720 -0.141 RESID 24 (Q): H 8.327 8.327 8.695 -0.368 RESID 25 (E): CA 56.318 56.318 56.423 -0.105 RESID 25 (E): CB 30.668 30.668 29.295 1.373 RESID 26 (T): N 118.733 118.733 118.362 0.371 RESID 26 (T): HA 4.118 4.118 4.398 -0.280 RESID 26 (T): CA 63.422 63.422 62.897 0.526 RESID 26 (T): CB 69.839 69.839 70.062 -0.223 RESID 26 (T): H 8.368 8.368 8.178 0.190 RESID 27 (L): N 126.160 126.160 122.708 3.452 RESID 27 (L): HA 4.759 4.759 4.625 0.134 RESID 27 (L): CA 53.926 53.926 54.386 -0.461 RESID 27 (L): CB 43.175 43.175 42.435 0.740 RESID 27 (L): H 8.467 8.467 8.116 0.351 RESID 28 (V): N 117.252 117.252 116.838 0.414 RESID 28 (V): HA 4.722 4.722 4.438 0.284 RESID 28 (V): CA 59.080 59.080 60.177 -1.097 RESID 28 (V): CB 34.392 34.392 33.803 0.589 RESID 28 (V): H 9.896 9.896 8.896 1.000 RESID 29 (R): N 122.567 122.567 121.132 1.435 RESID 29 (R): HA 5.218 5.218 4.969 0.249 RESID 29 (R): CA 52.544 52.544 51.801 0.743 RESID 29 (R): CB 32.751 32.751 29.503 3.248 RESID 29 (R): H 9.111 9.111 8.363 0.748 RESID 32 (P): HA 4.094 4.094 4.157 -0.063 RESID 32 (P): CA 67.170 67.170 65.744 1.426 RESID 32 (P): CB 32.741 32.741 31.555 1.186 RESID 33 (L): N 118.835 118.835 117.538 1.297 RESID 33 (L): HA 4.208 4.208 4.034 0.174 RESID 33 (L): CA 58.299 58.299 57.566 0.732 RESID 33 (L): CB 41.232 41.232 41.416 -0.184 RESID 33 (L): H 8.806 8.806 7.727 1.079 RESID 34 (L): N 119.527 119.527 118.847 0.680 RESID 34 (L): HA 4.055 4.055 4.022 0.033 RESID 34 (L): CA 57.006 57.006 57.498 -0.492 RESID 34 (L): CB 40.439 40.439 41.396 -0.957 RESID 34 (L): H 7.749 7.749 7.609 0.140 RESID 35 (L): N 119.928 119.928 121.335 -1.407 RESID 35 (L): HA 3.830 3.830 3.740 0.090 RESID 35 (L): CA 58.219 58.219 58.488 -0.269 RESID 35 (L): CB 41.507 41.507 41.581 -0.074 RESID 35 (L): H 8.667 8.667 8.515 0.152 RESID 36 (K): N 118.343 118.343 119.368 -1.025 RESID 36 (K): HA 3.848 3.848 3.956 -0.108 RESID 36 (K): CA 59.677 59.677 59.560 0.117 RESID 36 (K): CB 32.300 32.300 31.743 0.557 RESID 36 (K): H 7.953 7.953 8.311 -0.358 RESID 37 (L): N 121.579 121.579 118.166 3.413 RESID 37 (L): HA 3.706 3.706 4.211 -0.505 RESID 37 (L): CA 59.875 59.875 56.790 3.085 RESID 37 (L): CB 41.170 41.170 40.673 0.497 RESID 37 (L): H 7.523 7.523 7.009 0.514 RESID 38 (L): N 120.817 120.817 120.265 0.552 RESID 38 (L): HA 3.591 3.591 3.762 -0.171 RESID 38 (L): CA 58.117 58.117 58.032 0.085 RESID 38 (L): CB 39.584 39.584 41.246 -1.662 RESID 38 (L): H 8.376 8.376 8.284 0.092 RESID 39 (K): N 117.615 117.615 115.552 2.063 RESID 39 (K): HA 4.305 4.305 4.251 0.054 RESID 39 (K): CA 59.290 59.290 58.115 1.175 RESID 39 (K): CB 32.095 32.095 32.489 -0.394 RESID 39 (K): H 8.825 8.825 8.191 0.634 RESID 40 (S): N 117.257 117.257 113.284 3.973 RESID 40 (S): HA 4.417 4.417 4.441 -0.024 RESID 40 (S): CA 61.764 61.764 60.045 1.719 RESID 40 (S): CB 62.840 62.840 64.572 -1.732 RESID 40 (S): H 7.968 7.968 7.797 0.171 RESID 41 (V): N 112.959 112.959 116.498 -3.539 RESID 41 (V): HA 4.797 4.797 4.489 0.308 RESID 41 (V): CA 60.545 60.545 61.483 -0.938 RESID 41 (V): CB 30.873 30.873 32.150 -1.277 RESID 41 (V): H 7.257 7.257 7.441 -0.184 RESID 42 (G): N 106.007 106.007 107.188 -1.181 RESID 42 (G): CA 45.513 45.513 44.816 0.697 RESID 42 (G): H 7.489 7.489 7.632 -0.143 RESID 43 (A): N 125.114 125.114 122.578 2.536 RESID 43 (A): HA 4.005 4.005 3.932 0.073 RESID 43 (A): CA 53.438 53.438 50.909 2.529 RESID 43 (A): CB 18.598 18.598 18.574 0.024 RESID 43 (A): H 7.285 7.285 7.758 -0.473 RESID 44 (Q): N 117.389 117.389 123.007 -5.618 RESID 44 (Q): HA 4.596 4.596 4.104 0.492 RESID 44 (Q): CA 55.699 55.699 57.278 -1.579 RESID 44 (Q): CB 31.343 31.343 29.070 2.273 RESID 44 (Q): H 8.881 8.881 8.670 0.211 RESID 45 (K): N 117.973 117.973 118.813 -0.840 RESID 45 (K): HA 4.712 4.712 4.410 0.302 RESID 45 (K): CA 55.501 55.501 55.385 0.116 RESID 45 (K): CB 35.143 35.143 33.751 1.392 RESID 45 (K): H 7.383 7.383 7.534 -0.151 RESID 46 (D): HA 4.980 4.980 4.665 0.315 RESID 46 (D): CA 55.167 55.167 54.188 0.979 RESID 46 (D): CB 42.182 42.182 42.002 0.180 RESID 47 (T): N 109.235 109.235 111.264 -2.029 RESID 47 (T): HA 5.025 5.025 4.818 0.207 RESID 47 (T): CA 59.584 59.584 60.299 -0.715 RESID 47 (T): CB 71.849 71.849 71.372 0.477 RESID 47 (T): H 6.966 6.966 7.430 -0.464 RESID 48 (Y): N 117.638 117.638 115.077 2.561 RESID 48 (Y): HA 4.924 4.924 4.856 0.068 RESID 48 (Y): CA 57.810 57.810 55.874 1.936 RESID 48 (Y): CB 46.248 46.248 39.431 6.817 RESID 48 (Y): H 8.635 8.635 8.198 0.437 RESID 49 (T): N 111.656 111.656 110.159 1.497 RESID 49 (T): HA 5.112 5.112 4.870 0.242 RESID 49 (T): CA 60.730 60.730 59.188 1.542 RESID 49 (T): CB 70.803 70.803 71.409 -0.606 RESID 49 (T): H 9.277 9.277 8.286 0.991 RESID 50 (M): N 121.950 121.950 119.755 2.195 RESID 50 (M): HA 4.481 4.481 4.096 0.385 RESID 50 (M): CA 57.190 57.190 60.045 -2.855 RESID 50 (M): CB 29.949 29.949 32.286 -2.337 RESID 50 (M): H 9.554 9.554 8.982 0.572 RESID 51 (K): N 118.032 118.032 118.557 -0.525 RESID 51 (K): HA 3.965 3.965 4.092 -0.127 RESID 51 (K): CA 60.249 60.249 59.510 0.739 RESID 51 (K): CB 32.595 32.595 31.781 0.814 RESID 51 (K): H 8.478 8.478 8.152 0.326 RESID 52 (E): N 120.286 120.286 119.884 0.402 RESID 52 (E): CA 59.621 59.621 59.406 0.215 RESID 52 (E): CB 31.733 31.733 29.569 2.164 RESID 52 (E): H 8.047 8.047 7.795 0.252 RESID 53 (V): N 119.733 119.733 120.829 -1.096 RESID 53 (V): HA 3.388 3.388 3.994 -0.606 RESID 53 (V): CA 68.130 68.130 66.856 1.274 RESID 53 (V): CB 31.205 31.205 31.364 -0.159 RESID 53 (V): H 8.383 8.383 7.936 0.447 RESID 54 (L): N 117.367 117.367 119.696 -2.329 RESID 54 (L): CA 58.490 58.490 57.858 0.632 RESID 54 (L): CB 41.216 41.216 41.460 -0.244 RESID 54 (L): H 8.612 8.612 7.722 0.890 RESID 55 (F): N 122.765 122.765 119.038 3.727 RESID 55 (F): HA 4.433 4.433 4.011 0.422 RESID 55 (F): CA 61.653 61.653 61.894 -0.241 RESID 55 (F): CB 38.700 38.700 39.233 -0.533 RESID 55 (F): H 8.427 8.427 7.686 0.741 RESID 56 (Y): N 119.383 119.383 116.923 2.460 RESID 56 (Y): HA 3.942 3.942 4.171 -0.229 RESID 56 (Y): CA 62.948 62.948 61.556 1.392 RESID 56 (Y): CB 38.727 38.727 38.351 0.376 RESID 56 (Y): H 8.628 8.628 8.609 0.019 RESID 57 (L): N 120.850 120.850 120.449 0.401 RESID 57 (L): HA 3.944 3.944 4.095 -0.151 RESID 57 (L): CA 58.326 58.326 57.419 0.907 RESID 57 (L): CB 42.771 42.771 41.904 0.867 RESID 57 (L): H 8.866 8.866 8.936 -0.070 RESID 58 (G): N 106.768 106.768 106.182 0.586 RESID 58 (G): CA 46.351 46.351 47.045 -0.694 RESID 58 (G): H 8.354 8.354 7.865 0.489 RESID 59 (Q): N 119.028 119.028 121.645 -2.617 RESID 59 (Q): HA 3.854 3.854 3.969 -0.115 RESID 59 (Q): CA 58.288 58.288 58.541 -0.253 RESID 59 (Q): CB 28.461 28.461 27.925 0.536 RESID 59 (Q): H 7.668 7.668 7.530 0.138 RESID 60 (Y): N 123.972 123.972 121.554 2.418 RESID 60 (Y): CA 62.800 62.800 61.983 0.816 RESID 60 (Y): CB 38.530 38.530 38.382 0.148 RESID 60 (Y): H 8.652 8.652 7.899 0.753 RESID 61 (I): N 118.923 118.923 118.319 0.604 RESID 61 (I): HA 3.070 3.070 3.635 -0.565 RESID 61 (I): CA 65.899 65.899 65.187 0.712 RESID 61 (I): CB 37.826 37.826 38.012 -0.186 RESID 61 (I): H 8.033 8.033 7.866 0.167 RESID 62 (M): N 116.136 116.136 119.688 -3.552 RESID 62 (M): HA 3.961 3.961 4.553 -0.592 RESID 62 (M): CA 59.671 59.671 59.348 0.323 RESID 62 (M): CB 33.546 33.546 33.046 0.500 RESID 62 (M): H 8.188 8.188 8.057 0.131 RESID 63 (T): N 115.445 115.445 113.682 1.763 RESID 63 (T): HA 3.947 3.947 4.055 -0.108 RESID 63 (T): CA 66.131 66.131 65.635 0.496 RESID 63 (T): CB 69.288 69.288 68.897 0.391 RESID 63 (T): H 8.561 8.561 8.665 -0.104 RESID 64 (K): N 118.359 118.359 119.100 -0.741 RESID 64 (K): HA 3.995 3.995 4.393 -0.398 RESID 64 (K): CA 56.222 56.222 54.964 1.258 RESID 64 (K): CB 31.144 31.144 32.507 -1.363 RESID 64 (K): H 7.566 7.566 7.445 0.121 RESID 65 (R): N 117.228 117.228 116.246 0.982 RESID 65 (R): HA 3.272 3.272 3.999 -0.727 RESID 65 (R): CA 56.344 56.344 56.065 0.279 RESID 65 (R): CB 26.420 26.420 26.960 -0.540 RESID 65 (R): H 7.495 7.495 7.412 0.083 RESID 66 (L): N 113.387 113.387 117.478 -4.091 RESID 66 (L): HA 4.225 4.225 4.353 -0.128 RESID 66 (L): CA 55.221 55.221 54.457 0.764 RESID 66 (L): CB 41.930 41.930 41.504 0.426 RESID 66 (L): H 7.446 7.446 8.448 -1.002 RESID 67 (Y): N 112.524 112.524 116.172 -3.648 RESID 67 (Y): HA 5.199 5.199 4.438 0.761 RESID 67 (Y): CA 53.662 53.662 55.584 -1.922 RESID 67 (Y): CB 39.181 39.181 39.328 -0.147 RESID 67 (Y): H 6.193 6.193 7.142 -0.949 RESID 68 (D): N 123.815 123.815 120.306 3.509 RESID 68 (D): HA 4.418 4.418 4.864 -0.446 RESID 68 (D): CA 54.174 54.174 53.044 1.130 RESID 68 (D): CB 42.901 42.901 43.944 -1.043 RESID 68 (D): H 8.656 8.656 8.490 0.166 RESID 69 (E): N 124.512 124.512 121.810 2.702 RESID 69 (E): HA 4.014 4.014 4.221 -0.207 RESID 69 (E): CA 59.606 59.606 58.561 1.045 RESID 69 (E): CB 30.122 30.122 29.587 0.535 RESID 69 (E): H 8.695 8.695 8.655 0.040 RESID 70 (K): N 115.928 115.928 117.048 -1.120 RESID 70 (K): HA 4.471 4.471 4.482 -0.011 RESID 70 (K): CA 57.113 57.113 56.155 0.958 RESID 70 (K): CB 33.430 33.430 34.082 -0.652 RESID 70 (K): H 8.233 8.233 8.519 -0.286 RESID 71 (Q): N 122.137 122.137 119.718 2.419 RESID 71 (Q): HA 4.709 4.709 4.536 0.173 RESID 71 (Q): CA 53.981 53.981 54.356 -0.375 RESID 71 (Q): CB 29.264 29.264 28.875 0.389 RESID 71 (Q): H 8.479 8.479 8.705 -0.226 RESID 72 (Q): N 118.771 118.771 122.651 -3.880 RESID 72 (Q): HA 4.712 4.712 4.073 0.639 RESID 72 (Q): CA 59.553 59.553 58.517 1.036 RESID 72 (Q): CB 26.431 26.431 28.793 -2.362 RESID 72 (Q): H 8.470 8.470 8.618 -0.148 RESID 73 (H): N 107.762 107.762 114.913 -7.151 RESID 73 (H): HA 4.591 4.591 4.402 0.189 RESID 73 (H): CA 55.568 55.568 55.896 -0.328 RESID 73 (H): CB 31.140 31.140 29.976 1.164 RESID 73 (H): H 7.580 7.580 7.925 -0.345 RESID 74 (I): N 123.627 123.627 120.301 3.326 RESID 74 (I): HA 4.065 4.065 4.095 -0.030 RESID 74 (I): CA 60.355 60.355 58.917 1.438 RESID 74 (I): CB 36.969 36.969 36.785 0.184 RESID 74 (I): H 7.997 7.997 7.235 0.762 RESID 75 (V): N 125.536 125.536 127.470 -1.934 RESID 75 (V): HA 3.677 3.677 4.177 -0.500 RESID 75 (V): CA 60.825 60.825 61.161 -0.336 RESID 75 (V): CB 32.335 32.335 31.818 0.517 RESID 75 (V): H 8.317 8.317 8.484 -0.167 RESID 76 (Y): N 125.565 125.565 128.630 -3.065 RESID 76 (Y): HA 4.651 4.651 4.479 0.172 RESID 76 (Y): CA 61.439 61.439 61.597 -0.158 RESID 76 (Y): CB 38.643 38.643 39.155 -0.512 RESID 76 (Y): H 8.286 8.286 8.373 -0.087 RESID 77 (C): N 116.918 116.918 117.304 -0.386 RESID 77 (C): HA 4.792 4.792 4.102 0.690 RESID 77 (C): CA 56.171 56.171 59.726 -3.555 RESID 77 (C): CB 29.070 29.070 27.067 2.003 RESID 77 (C): H 8.469 8.469 8.266 0.203 RESID 78 (S): N 116.190 116.190 116.140 0.050 RESID 78 (S): HA 4.350 4.350 4.445 -0.095 RESID 78 (S): CA 59.984 59.984 60.132 -0.148 RESID 78 (S): CB 63.259 63.259 63.451 -0.192 RESID 78 (S): H 7.806 7.806 8.715 -0.909 RESID 79 (N): HA 4.633 4.633 4.808 -0.175 RESID 79 (N): CA 53.536 53.536 54.123 -0.587 RESID 79 (N): CB 37.889 37.889 38.640 -0.751 RESID 80 (D): N 118.119 118.119 118.227 -0.108 RESID 80 (D): HA 4.865 4.865 4.855 0.010 RESID 80 (D): CA 53.262 53.262 52.427 0.835 RESID 80 (D): CB 47.111 47.111 42.978 4.133 RESID 80 (D): H 7.695 7.695 7.530 0.165 RESID 81 (L): N 129.630 129.630 121.627 8.003 RESID 81 (L): HA 4.229 4.229 4.599 -0.370 RESID 81 (L): CA 58.210 58.210 55.298 2.912 RESID 81 (L): CB 42.285 42.285 43.019 -0.734 RESID 81 (L): H 8.583 8.583 8.878 -0.295 RESID 82 (L): N 118.377 118.377 120.536 -2.159 RESID 82 (L): HA 3.678 3.678 3.985 -0.307 RESID 82 (L): CA 58.055 58.055 58.582 -0.527 RESID 82 (L): CB 42.490 42.490 41.832 0.658 RESID 82 (L): H 9.935 9.935 9.159 0.776 RESID 83 (G): N 106.970 106.970 104.694 2.276 RESID 83 (G): CA 47.928 47.928 46.967 0.961 RESID 83 (G): H 7.852 7.852 7.863 -0.011 RESID 84 (D): N 123.256 123.256 123.898 -0.642 RESID 84 (D): HA 4.425 4.425 4.464 -0.039 RESID 84 (D): CA 56.925 56.925 57.182 -0.258 RESID 84 (D): CB 40.098 40.098 41.060 -0.962 RESID 84 (D): H 7.606 7.606 7.692 -0.086 RESID 85 (L): N 118.775 118.775 119.727 -0.952 RESID 85 (L): HA 4.147 4.147 4.013 0.134 RESID 85 (L): CA 57.252 57.252 57.582 -0.330 RESID 85 (L): CB 41.605 41.605 41.567 0.038 RESID 85 (L): H 8.039 8.039 8.369 -0.330 RESID 86 (F): N 117.692 117.692 117.045 0.647 RESID 86 (F): HA 4.533 4.533 4.290 0.243 RESID 86 (F): CA 56.831 56.831 58.997 -2.166 RESID 86 (F): CB 38.187 38.187 39.582 -1.395 RESID 86 (F): H 8.685 8.685 7.674 1.011 RESID 87 (G): N 108.119 108.119 108.014 0.105 RESID 87 (G): CA 46.403 46.403 45.044 1.359 RESID 87 (G): H 8.341 8.341 7.707 0.634 RESID 88 (V): N 108.539 108.539 115.372 -6.833 RESID 88 (V): HA 5.014 5.014 4.810 0.204 RESID 88 (V): CA 57.074 57.074 58.143 -1.069 RESID 88 (V): CB 34.907 34.907 33.685 1.222 RESID 88 (V): H 7.151 7.151 7.948 -0.797 RESID 89 (P): HA 4.490 4.490 4.802 -0.312 RESID 89 (P): CA 63.290 63.290 63.449 -0.159 RESID 89 (P): CB 32.126 32.126 32.434 -0.308 RESID 90 (S): N 111.503 111.503 109.644 1.859 RESID 90 (S): HA 5.449 5.449 4.931 0.518 RESID 90 (S): CA 56.830 56.830 57.364 -0.534 RESID 90 (S): CB 65.061 65.061 65.512 -0.451 RESID 90 (S): H 7.340 7.340 7.342 -0.002 RESID 91 (F): N 114.715 114.715 118.052 -3.337 RESID 91 (F): HA 4.903 4.903 5.084 -0.181 RESID 91 (F): CA 56.704 56.704 55.761 0.943 RESID 91 (F): CB 40.454 40.454 42.095 -1.641 RESID 91 (F): H 8.490 8.490 9.136 -0.646 RESID 92 (S): N 112.135 112.135 118.040 -5.905 RESID 92 (S): HA 5.815 5.815 5.110 0.705 RESID 92 (S): CA 53.850 53.850 56.904 -3.054 RESID 92 (S): CB 64.337 64.337 63.934 0.403 RESID 92 (S): H 8.746 8.746 8.697 0.049 RESID 93 (V): N 128.542 128.542 121.628 6.914 RESID 93 (V): HA 4.069 4.069 3.914 0.155 RESID 93 (V): CA 64.409 64.409 65.356 -0.947 RESID 93 (V): CB 32.670 32.670 31.625 1.045 RESID 93 (V): H 10.537 10.537 8.509 2.028 RESID 94 (K): N 113.211 113.211 116.115 -2.904 RESID 94 (K): HA 4.156 4.156 4.043 0.113 RESID 94 (K): CA 57.434 57.434 56.282 1.153 RESID 94 (K): CB 32.351 32.351 31.658 0.693 RESID 94 (K): H 8.006 8.006 8.170 -0.164 RESID 95 (E): N 120.897 120.897 120.551 0.346 RESID 95 (E): HA 4.541 4.541 4.455 0.086 RESID 95 (E): CA 54.536 54.536 54.993 -0.457 RESID 95 (E): CB 27.570 27.570 27.722 -0.152 RESID 95 (E): H 7.610 7.610 7.641 -0.031 RESID 96 (H): N 120.577 120.577 121.678 -1.101 RESID 96 (H): CA 59.300 59.300 59.001 0.299 RESID 96 (H): CB 31.294 31.294 30.038 1.256 RESID 96 (H): H 7.573 7.573 7.607 -0.034 RESID 97 (R): HA 4.041 4.041 4.081 -0.040 RESID 97 (R): CA 59.364 59.364 59.304 0.060 RESID 97 (R): CB 28.976 28.976 29.469 -0.493 RESID 98 (K): N 119.203 119.203 119.709 -0.506 RESID 98 (K): HA 4.024 4.024 4.303 -0.279 RESID 98 (K): CA 59.445 59.445 58.496 0.949 RESID 98 (K): CB 32.440 32.440 31.820 0.620 RESID 98 (K): H 7.564 7.564 7.221 0.343 RESID 99 (I): N 119.815 119.815 121.398 -1.583 RESID 99 (I): HA 3.158 3.158 3.570 -0.412 RESID 99 (I): CA 65.558 65.558 63.135 2.423 RESID 99 (I): CB 37.203 37.203 36.524 0.679 RESID 99 (I): H 7.534 7.534 7.653 -0.119 RESID 100 (Y): N 117.378 117.378 117.589 -0.211 RESID 100 (Y): HA 3.844 3.844 4.249 -0.405 RESID 100 (Y): CA 62.399 62.399 59.977 2.422 RESID 100 (Y): CB 36.968 36.968 37.127 -0.159 RESID 100 (Y): H 7.822 7.822 8.103 -0.281 RESID 101 (T): N 114.634 114.634 112.487 2.147 RESID 101 (T): HA 3.897 3.897 4.166 -0.269 RESID 101 (T): CA 67.236 67.236 65.710 1.526 RESID 101 (T): CB 68.781 68.781 68.750 0.031 RESID 101 (T): H 8.150 8.150 7.912 0.238 RESID 102 (M): N 120.935 120.935 121.980 -1.045 RESID 102 (M): HA 3.692 3.692 4.199 -0.507 RESID 102 (M): CA 59.971 59.971 58.983 0.987 RESID 102 (M): CB 30.449 30.449 32.236 -1.787 RESID 102 (M): H 7.741 7.741 8.055 -0.314 RESID 103 (I): N 119.603 119.603 117.510 2.093 RESID 103 (I): HA 3.405 3.405 3.778 -0.373 RESID 103 (I): CA 66.696 66.696 64.197 2.499 RESID 103 (I): CB 37.731 37.731 38.440 -0.709 RESID 103 (I): H 7.924 7.924 7.593 0.331 RESID 104 (Y): N 119.183 119.183 121.217 -2.034 RESID 104 (Y): HA 4.143 4.143 4.154 -0.011 RESID 104 (Y): CA 61.474 61.474 61.344 0.130 RESID 104 (Y): CB 37.360 37.360 38.308 -0.948 RESID 104 (Y): H 8.863 8.863 8.737 0.126 RESID 105 (R): N 116.526 116.526 118.797 -2.271 RESID 105 (R): HA 4.347 4.347 3.744 0.603 RESID 105 (R): CA 58.366 58.366 58.115 0.251 RESID 105 (R): CB 30.345 30.345 30.200 0.145 RESID 105 (R): H 7.540 7.540 8.364 -0.824 RESID 106 (N): N 117.310 117.310 116.528 0.782 RESID 106 (N): HA 4.828 4.828 4.909 -0.081 RESID 106 (N): CA 54.375 54.375 53.033 1.342 RESID 106 (N): CB 41.987 41.987 40.805 1.182 RESID 106 (N): H 8.369 8.369 7.968 0.401 RESID 107 (L): N 118.221 118.221 116.073 2.148 RESID 107 (L): HA 4.998 4.998 5.415 -0.417 RESID 107 (L): CA 53.585 53.585 53.134 0.451 RESID 107 (L): CB 43.653 43.653 45.035 -1.382 RESID 107 (L): H 7.295 7.295 7.136 0.159 RESID 108 (V): N 122.315 122.315 117.446 4.869 RESID 108 (V): HA 3.973 3.973 4.453 -0.480 RESID 108 (V): CA 63.403 63.403 60.927 2.476 RESID 108 (V): CB 32.361 32.361 33.679 -1.318 RESID 108 (V): H 9.067 9.067 8.500 0.567 N HA C CA CB H RESID 5 (N): -3.592 0.084 ----- -0.970 -0.615 -0.410 RESID 6 (M): 1.815 -0.184 ----- 1.027 -2.893 0.785 RESID 7 (S): -1.427 -0.168 ----- 0.600 2.373 -0.124 RESID 8 (V): 1.358 0.197 ----- -0.458 1.165 0.570 RESID 9 (P): ----- -0.085 ----- 0.163 1.375 ----- RESID 10 (T): -2.205 -0.073 ----- -1.110 0.338 0.150 RESID 11 (D): 0.139 -0.197 ----- 0.270 -0.029 -0.074 RESID 12 (G): 0.851 ----- ----- 0.884 ----- 0.563 RESID 13 (A): -5.505 -0.153 ----- 0.759 -0.461 0.123 RESID 14 (V): -0.539 0.032 ----- -0.982 1.152 0.055 RESID 15 (T): 6.322 -0.112 ----- 0.303 -0.669 0.802 RESID 16 (T): -2.861 ----- ----- -1.642 0.528 -0.407 RESID 18 (Q): ----- -0.255 ----- 0.840 -0.502 ----- RESID 19 (I): 2.012 0.078 ----- -0.437 0.708 0.018 RESID 20 (P): ----- -0.072 ----- 0.415 0.273 ----- RESID 21 (A): -3.344 -0.150 ----- 1.448 1.174 0.097 RESID 22 (S): -2.136 -0.501 ----- -1.578 -0.324 0.280 RESID 23 (E): 0.585 -0.155 ----- 1.071 0.381 0.006 RESID 24 (Q): -4.998 ----- ----- 1.213 -0.141 -0.368 RESID 25 (E): ----- ----- ----- -0.105 1.373 ----- RESID 26 (T): 0.371 -0.280 ----- 0.526 -0.223 0.190 RESID 27 (L): 3.452 0.134 ----- -0.461 0.740 0.351 RESID 28 (V): 0.414 0.284 ----- -1.097 0.589 1.000 RESID 29 (R): 1.435 0.249 ----- 0.743 3.248 0.748 RESID 32 (P): ----- -0.063 ----- 1.426 1.186 ----- RESID 33 (L): 1.297 0.174 ----- 0.732 -0.184 1.079 RESID 34 (L): 0.680 0.033 ----- -0.492 -0.957 0.140 RESID 35 (L): -1.407 0.090 ----- -0.269 -0.074 0.152 RESID 36 (K): -1.025 -0.108 ----- 0.117 0.557 -0.358 RESID 37 (L): 3.413 -0.505 ----- 3.085 0.497 0.514 RESID 38 (L): 0.552 -0.171 ----- 0.085 -1.662 0.092 RESID 39 (K): 2.063 0.054 ----- 1.175 -0.394 0.634 RESID 40 (S): 3.973 -0.024 ----- 1.719 -1.732 0.171 RESID 41 (V): -3.539 0.308 ----- -0.938 -1.277 -0.184 RESID 42 (G): -1.181 ----- ----- 0.697 ----- -0.143 RESID 43 (A): 2.536 0.073 ----- 2.529 0.024 -0.473 RESID 44 (Q): -5.618 0.492 ----- -1.579 2.273 0.211 RESID 45 (K): -0.840 0.302 ----- 0.116 1.392 -0.151 RESID 46 (D): ----- 0.315 ----- 0.979 0.180 ----- RESID 47 (T): -2.029 0.207 ----- -0.715 0.477 -0.464 RESID 48 (Y): 2.561 0.068 ----- 1.936 6.817 0.437 RESID 49 (T): 1.497 0.242 ----- 1.542 -0.606 0.991 RESID 50 (M): 2.195 0.385 ----- -2.855 -2.337 0.572 RESID 51 (K): -0.525 -0.127 ----- 0.739 0.814 0.326 RESID 52 (E): 0.402 ----- ----- 0.215 2.164 0.252 RESID 53 (V): -1.096 -0.606 ----- 1.274 -0.159 0.447 RESID 54 (L): -2.329 ----- ----- 0.632 -0.244 0.890 RESID 55 (F): 3.727 0.422 ----- -0.241 -0.533 0.741 RESID 56 (Y): 2.460 -0.229 ----- 1.392 0.376 0.019 RESID 57 (L): 0.401 -0.151 ----- 0.907 0.867 -0.070 RESID 58 (G): 0.586 ----- ----- -0.694 ----- 0.489 RESID 59 (Q): -2.617 -0.115 ----- -0.253 0.536 0.138 RESID 60 (Y): 2.418 ----- ----- 0.816 0.148 0.753 RESID 61 (I): 0.604 -0.565 ----- 0.712 -0.186 0.167 RESID 62 (M): -3.552 -0.592 ----- 0.323 0.500 0.131 RESID 63 (T): 1.763 -0.108 ----- 0.496 0.391 -0.104 RESID 64 (K): -0.741 -0.398 ----- 1.258 -1.363 0.121 RESID 65 (R): 0.982 -0.727 ----- 0.279 -0.540 0.083 RESID 66 (L): -4.091 -0.128 ----- 0.764 0.426 -1.002 RESID 67 (Y): -3.648 0.761 ----- -1.922 -0.147 -0.949 RESID 68 (D): 3.509 -0.446 ----- 1.130 -1.043 0.166 RESID 69 (E): 2.702 -0.207 ----- 1.045 0.535 0.040 RESID 70 (K): -1.120 -0.011 ----- 0.958 -0.652 -0.286 RESID 71 (Q): 2.419 0.173 ----- -0.375 0.389 -0.226 RESID 72 (Q): -3.880 0.639 ----- 1.036 -2.362 -0.148 RESID 73 (H): -7.151 0.189 ----- -0.328 1.164 -0.345 RESID 74 (I): 3.326 -0.030 ----- 1.438 0.184 0.762 RESID 75 (V): -1.934 -0.500 ----- -0.336 0.517 -0.167 RESID 76 (Y): -3.065 0.172 ----- -0.158 -0.512 -0.087 RESID 77 (C): -0.386 0.690 ----- -3.555 2.003 0.203 RESID 78 (S): 0.050 -0.095 ----- -0.148 -0.192 -0.909 RESID 79 (N): ----- -0.175 ----- -0.587 -0.751 ----- RESID 80 (D): -0.108 0.010 ----- 0.835 4.133 0.165 RESID 81 (L): 8.003 -0.370 ----- 2.912 -0.734 -0.295 RESID 82 (L): -2.159 -0.307 ----- -0.527 0.658 0.776 RESID 83 (G): 2.276 ----- ----- 0.961 ----- -0.011 RESID 84 (D): -0.642 -0.039 ----- -0.258 -0.962 -0.086 RESID 85 (L): -0.952 0.134 ----- -0.330 0.038 -0.330 RESID 86 (F): 0.647 0.243 ----- -2.166 -1.395 1.011 RESID 87 (G): 0.105 ----- ----- 1.359 ----- 0.634 RESID 88 (V): -6.833 0.204 ----- -1.069 1.222 -0.797 RESID 89 (P): ----- -0.312 ----- -0.159 -0.308 ----- RESID 90 (S): 1.859 0.518 ----- -0.534 -0.451 -0.002 RESID 91 (F): -3.337 -0.181 ----- 0.943 -1.641 -0.646 RESID 92 (S): -5.905 0.705 ----- -3.054 0.403 0.049 RESID 93 (V): 6.914 0.155 ----- -0.947 1.045 2.028 RESID 94 (K): -2.904 0.113 ----- 1.153 0.693 -0.164 RESID 95 (E): 0.346 0.086 ----- -0.457 -0.152 -0.031 RESID 96 (H): -1.101 ----- ----- 0.299 1.256 -0.034 RESID 97 (R): ----- -0.040 ----- 0.060 -0.493 ----- RESID 98 (K): -0.506 -0.279 ----- 0.949 0.620 0.343 RESID 99 (I): -1.583 -0.412 ----- 2.423 0.679 -0.119 RESID 100 (Y): -0.211 -0.405 ----- 2.422 -0.159 -0.281 RESID 101 (T): 2.147 -0.269 ----- 1.526 0.031 0.238 RESID 102 (M): -1.045 -0.507 ----- 0.987 -1.787 -0.314 RESID 103 (I): 2.093 -0.373 ----- 2.499 -0.709 0.331 RESID 104 (Y): -2.034 -0.011 ----- 0.130 -0.948 0.126 RESID 105 (R): -2.271 0.603 ----- 0.251 0.145 -0.824 RESID 106 (N): 0.782 -0.081 ----- 1.342 1.182 0.401 RESID 107 (L): 2.148 -0.417 ----- 0.451 -1.382 0.159 RESID 108 (V): 4.869 -0.480 ----- 2.476 -1.318 0.567 DATA CS_STAT_INFO N RMS: 2.868 ppm Count: 92 Average Difference: 0.140 +/- 2.881 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 100 Average Difference: 0.035 +/- 0.340 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: 1.242 ppm Count: 102 Average Difference: -0.314 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.321 ppm Count: 97 Average Difference: -0.159 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 92 Average Difference: -0.129 +/- 0.494 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.578 -0.278 RESID 4 (T): CA 61.960 61.960 62.052 -0.092 RESID 4 (T): CB 69.667 69.667 69.189 0.478 RESID 5 (N): N 120.955 120.955 123.044 -2.089 RESID 5 (N): HA 4.703 4.703 4.546 0.157 RESID 5 (N): CA 53.451 53.451 54.039 -0.588 RESID 5 (N): CB 38.633 38.633 38.844 -0.211 RESID 5 (N): H 8.547 8.547 8.717 -0.170 RESID 6 (M): N 120.865 120.865 120.918 -0.053 RESID 6 (M): HA 4.508 4.508 4.593 -0.085 RESID 6 (M): CA 55.464 55.464 54.733 0.731 RESID 6 (M): CB 32.690 32.690 33.807 -1.117 RESID 6 (M): H 8.376 8.376 7.657 0.719 RESID 7 (S): N 117.571 117.571 120.119 -2.548 RESID 7 (S): HA 4.447 4.447 4.547 -0.100 RESID 7 (S): CA 58.409 58.409 58.065 0.344 RESID 7 (S): CB 63.762 63.762 63.665 0.097 RESID 7 (S): H 8.383 8.383 8.420 -0.037 RESID 8 (V): N 123.292 123.292 123.213 0.079 RESID 8 (V): HA 4.445 4.445 4.528 -0.083 RESID 8 (V): CA 59.848 59.848 58.868 0.980 RESID 8 (V): CB 32.663 32.663 31.962 0.701 RESID 8 (V): H 8.230 8.230 8.263 -0.033 RESID 9 (P): HA 4.479 4.479 4.538 -0.059 RESID 9 (P): CA 63.289 63.289 62.699 0.590 RESID 9 (P): CB 32.259 32.259 32.318 -0.059 RESID 10 (T): N 114.464 114.464 120.330 -5.866 RESID 10 (T): HA 4.308 4.308 4.396 -0.088 RESID 10 (T): CA 61.922 61.922 62.072 -0.150 RESID 10 (T): CB 69.803 69.803 68.931 0.872 RESID 10 (T): H 8.366 8.366 8.464 -0.098 RESID 11 (D): N 122.670 122.670 127.763 -5.093 RESID 11 (D): HA 4.596 4.596 4.673 -0.077 RESID 11 (D): CA 54.476 54.476 54.658 -0.182 RESID 11 (D): CB 41.106 41.106 40.163 0.943 RESID 11 (D): H 8.405 8.405 8.396 0.009 RESID 12 (G): N 109.721 109.721 109.676 0.045 RESID 12 (G): CA 45.317 45.317 45.902 -0.585 RESID 12 (G): H 8.417 8.417 7.920 0.497 RESID 13 (A): N 123.725 123.725 124.189 -0.464 RESID 13 (A): HA 4.321 4.321 4.624 -0.303 RESID 13 (A): CA 52.513 52.513 51.204 1.309 RESID 13 (A): CB 19.270 19.270 19.359 -0.089 RESID 13 (A): H 8.171 8.171 7.844 0.327 RESID 14 (V): N 119.783 119.783 123.336 -3.553 RESID 14 (V): HA 4.180 4.180 4.177 0.003 RESID 14 (V): CA 62.268 62.268 61.511 0.757 RESID 14 (V): CB 32.799 32.799 30.183 2.616 RESID 14 (V): H 8.253 8.253 8.495 -0.242 RESID 15 (T): N 118.563 118.563 117.910 0.653 RESID 15 (T): HA 4.442 4.442 4.511 -0.069 RESID 15 (T): CA 61.689 61.689 61.790 -0.101 RESID 15 (T): CB 69.813 69.813 68.721 1.092 RESID 15 (T): H 8.399 8.399 8.064 0.335 RESID 16 (T): N 116.582 116.582 120.397 -3.815 RESID 16 (T): CA 61.762 61.762 64.670 -2.908 RESID 16 (T): CB 69.914 69.914 69.115 0.799 RESID 16 (T): H 8.265 8.265 8.167 0.098 RESID 18 (Q): HA 4.330 4.330 4.332 -0.002 RESID 18 (Q): CA 55.618 55.618 55.998 -0.381 RESID 18 (Q): CB 29.551 29.551 28.202 1.349 RESID 19 (I): N 124.521 124.521 126.666 -2.145 RESID 19 (I): HA 4.391 4.391 4.405 -0.014 RESID 19 (I): CA 58.717 58.717 58.029 0.688 RESID 19 (I): CB 38.465 38.465 38.636 -0.171 RESID 19 (I): H 8.311 8.311 7.808 0.503 RESID 20 (P): HA 4.383 4.383 4.513 -0.130 RESID 20 (P): CA 63.079 63.079 62.762 0.317 RESID 20 (P): CB 32.211 32.211 31.785 0.426 RESID 21 (A): N 125.242 125.242 128.270 -3.028 RESID 21 (A): HA 4.251 4.251 4.233 0.018 RESID 21 (A): CA 52.951 52.951 53.444 -0.493 RESID 21 (A): CB 19.009 19.009 19.467 -0.458 RESID 21 (A): H 8.583 8.583 8.826 -0.243 RESID 22 (S): N 114.635 114.635 113.390 1.245 RESID 22 (S): HA 3.851 3.851 4.579 -0.728 RESID 22 (S): CA 58.460 58.460 57.617 0.843 RESID 22 (S): CB 63.744 63.744 65.307 -1.563 RESID 22 (S): H 8.399 8.399 7.493 0.906 RESID 23 (E): N 122.663 122.663 125.485 -2.822 RESID 23 (E): HA 4.313 4.313 4.294 0.019 RESID 23 (E): CA 56.549 56.549 56.831 -0.282 RESID 23 (E): CB 29.947 29.947 30.170 -0.223 RESID 23 (E): H 8.488 8.488 8.731 -0.243 RESID 24 (Q): N 120.746 120.746 121.329 -0.583 RESID 24 (Q): CA 56.388 56.388 57.425 -1.036 RESID 24 (Q): CB 29.579 29.579 29.377 0.202 RESID 24 (Q): H 8.327 8.327 8.623 -0.296 RESID 25 (E): CA 56.318 56.318 56.438 -0.120 RESID 25 (E): CB 30.668 30.668 30.078 0.590 RESID 26 (T): N 118.733 118.733 117.737 0.996 RESID 26 (T): HA 4.118 4.118 4.384 -0.266 RESID 26 (T): CA 63.422 63.422 62.707 0.715 RESID 26 (T): CB 69.839 69.839 70.014 -0.175 RESID 26 (T): H 8.368 8.368 8.470 -0.102 RESID 27 (L): N 126.160 126.160 123.756 2.404 RESID 27 (L): HA 4.759 4.759 4.548 0.211 RESID 27 (L): CA 53.926 53.926 54.294 -0.368 RESID 27 (L): CB 43.175 43.175 43.053 0.122 RESID 27 (L): H 8.467 8.467 8.096 0.371 RESID 28 (V): N 117.252 117.252 117.353 -0.101 RESID 28 (V): HA 4.722 4.722 4.558 0.164 RESID 28 (V): CA 59.080 59.080 59.800 -0.720 RESID 28 (V): CB 34.392 34.392 33.415 0.977 RESID 28 (V): H 9.896 9.896 8.495 1.401 RESID 29 (R): N 122.567 122.567 123.031 -0.464 RESID 29 (R): HA 5.218 5.218 4.887 0.331 RESID 29 (R): CA 52.544 52.544 52.766 -0.222 RESID 29 (R): CB 32.751 32.751 32.425 0.326 RESID 29 (R): H 9.111 9.111 8.283 0.828 RESID 32 (P): HA 4.094 4.094 4.212 -0.118 RESID 32 (P): CA 67.170 67.170 65.723 1.447 RESID 32 (P): CB 32.741 32.741 31.532 1.209 RESID 33 (L): N 118.835 118.835 116.745 2.090 RESID 33 (L): HA 4.208 4.208 4.034 0.174 RESID 33 (L): CA 58.299 58.299 57.717 0.582 RESID 33 (L): CB 41.232 41.232 41.288 -0.056 RESID 33 (L): H 8.806 8.806 8.067 0.739 RESID 34 (L): N 119.527 119.527 119.067 0.460 RESID 34 (L): HA 4.055 4.055 3.968 0.087 RESID 34 (L): CA 57.006 57.006 57.892 -0.886 RESID 34 (L): CB 40.439 40.439 41.309 -0.870 RESID 34 (L): H 7.749 7.749 7.322 0.427 RESID 35 (L): N 119.928 119.928 120.352 -0.424 RESID 35 (L): HA 3.830 3.830 3.887 -0.057 RESID 35 (L): CA 58.219 58.219 58.139 0.080 RESID 35 (L): CB 41.507 41.507 41.505 0.002 RESID 35 (L): H 8.667 8.667 8.581 0.086 RESID 36 (K): N 118.343 118.343 119.494 -1.151 RESID 36 (K): HA 3.848 3.848 3.915 -0.067 RESID 36 (K): CA 59.677 59.677 59.928 -0.251 RESID 36 (K): CB 32.300 32.300 32.302 -0.002 RESID 36 (K): H 7.953 7.953 8.198 -0.245 RESID 37 (L): N 121.579 121.579 117.728 3.851 RESID 37 (L): HA 3.706 3.706 3.962 -0.256 RESID 37 (L): CA 59.875 59.875 57.406 2.470 RESID 37 (L): CB 41.170 41.170 40.549 0.621 RESID 37 (L): H 7.523 7.523 7.325 0.198 RESID 38 (L): N 120.817 120.817 120.243 0.574 RESID 38 (L): HA 3.591 3.591 3.685 -0.094 RESID 38 (L): CA 58.117 58.117 58.113 0.004 RESID 38 (L): CB 39.584 39.584 41.274 -1.690 RESID 38 (L): H 8.376 8.376 8.387 -0.011 RESID 39 (K): N 117.615 117.615 116.279 1.336 RESID 39 (K): HA 4.305 4.305 4.314 -0.009 RESID 39 (K): CA 59.290 59.290 58.169 1.121 RESID 39 (K): CB 32.095 32.095 32.359 -0.264 RESID 39 (K): H 8.825 8.825 7.860 0.965 RESID 40 (S): N 117.257 117.257 113.534 3.723 RESID 40 (S): HA 4.417 4.417 4.388 0.029 RESID 40 (S): CA 61.764 61.764 60.490 1.274 RESID 40 (S): CB 62.840 62.840 63.952 -1.112 RESID 40 (S): H 7.968 7.968 7.646 0.322 RESID 41 (V): N 112.959 112.959 114.443 -1.484 RESID 41 (V): HA 4.797 4.797 4.424 0.373 RESID 41 (V): CA 60.545 60.545 60.789 -0.245 RESID 41 (V): CB 30.873 30.873 31.918 -1.045 RESID 41 (V): H 7.257 7.257 7.402 -0.145 RESID 42 (G): N 106.007 106.007 107.561 -1.554 RESID 42 (G): CA 45.513 45.513 44.875 0.638 RESID 42 (G): H 7.489 7.489 7.606 -0.117 RESID 43 (A): N 125.114 125.114 122.024 3.090 RESID 43 (A): HA 4.005 4.005 4.101 -0.096 RESID 43 (A): CA 53.438 53.438 50.416 3.022 RESID 43 (A): CB 18.598 18.598 19.358 -0.760 RESID 43 (A): H 7.285 7.285 7.573 -0.288 RESID 44 (Q): N 117.389 117.389 121.575 -4.186 RESID 44 (Q): HA 4.596 4.596 4.378 0.218 RESID 44 (Q): CA 55.699 55.699 55.788 -0.088 RESID 44 (Q): CB 31.343 31.343 29.451 1.892 RESID 44 (Q): H 8.881 8.881 8.694 0.187 RESID 45 (K): N 117.973 117.973 121.218 -3.245 RESID 45 (K): HA 4.712 4.712 4.274 0.438 RESID 45 (K): CA 55.501 55.501 55.932 -0.431 RESID 45 (K): CB 35.143 35.143 33.157 1.986 RESID 45 (K): H 7.383 7.383 7.637 -0.254 RESID 46 (D): HA 4.980 4.980 4.811 0.169 RESID 46 (D): CA 55.167 55.167 54.819 0.347 RESID 46 (D): CB 42.182 42.182 42.704 -0.522 RESID 47 (T): N 109.235 109.235 110.177 -0.942 RESID 47 (T): HA 5.025 5.025 4.687 0.338 RESID 47 (T): CA 59.584 59.584 60.446 -0.862 RESID 47 (T): CB 71.849 71.849 71.296 0.553 RESID 47 (T): H 6.966 6.966 7.503 -0.537 RESID 48 (Y): N 117.638 117.638 117.468 0.170 RESID 48 (Y): HA 4.924 4.924 4.933 -0.009 RESID 48 (Y): CA 57.810 57.810 56.793 1.017 RESID 48 (Y): CB 46.248 46.248 39.722 6.526 RESID 48 (Y): H 8.635 8.635 7.773 0.862 RESID 49 (T): N 111.656 111.656 109.721 1.935 RESID 49 (T): HA 5.112 5.112 4.763 0.349 RESID 49 (T): CA 60.730 60.730 59.275 1.455 RESID 49 (T): CB 70.803 70.803 71.842 -1.039 RESID 49 (T): H 9.277 9.277 8.250 1.027 RESID 50 (M): N 121.950 121.950 121.607 0.343 RESID 50 (M): HA 4.481 4.481 4.138 0.343 RESID 50 (M): CA 57.190 57.190 59.985 -2.795 RESID 50 (M): CB 29.949 29.949 32.557 -2.608 RESID 50 (M): H 9.554 9.554 8.895 0.659 RESID 51 (K): N 118.032 118.032 116.659 1.373 RESID 51 (K): HA 3.965 3.965 4.027 -0.062 RESID 51 (K): CA 60.249 60.249 59.684 0.565 RESID 51 (K): CB 32.595 32.595 31.836 0.759 RESID 51 (K): H 8.478 8.478 8.550 -0.072 RESID 52 (E): N 120.286 120.286 118.649 1.637 RESID 52 (E): CA 59.621 59.621 59.136 0.485 RESID 52 (E): CB 31.733 31.733 29.166 2.567 RESID 52 (E): H 8.047 8.047 7.797 0.250 RESID 53 (V): N 119.733 119.733 120.212 -0.479 RESID 53 (V): HA 3.388 3.388 3.717 -0.329 RESID 53 (V): CA 68.130 68.130 65.766 2.364 RESID 53 (V): CB 31.205 31.205 30.989 0.216 RESID 53 (V): H 8.383 8.383 7.572 0.811 RESID 54 (L): N 117.367 117.367 120.372 -3.005 RESID 54 (L): CA 58.490 58.490 58.480 0.010 RESID 54 (L): CB 41.216 41.216 41.157 0.059 RESID 54 (L): H 8.612 8.612 7.696 0.916 RESID 55 (F): N 122.765 122.765 119.569 3.196 RESID 55 (F): HA 4.433 4.433 3.970 0.463 RESID 55 (F): CA 61.653 61.653 62.158 -0.505 RESID 55 (F): CB 38.700 38.700 39.037 -0.337 RESID 55 (F): H 8.427 8.427 7.883 0.544 RESID 56 (Y): N 119.383 119.383 116.757 2.626 RESID 56 (Y): HA 3.942 3.942 4.229 -0.287 RESID 56 (Y): CA 62.948 62.948 61.100 1.848 RESID 56 (Y): CB 38.727 38.727 38.237 0.490 RESID 56 (Y): H 8.628 8.628 8.416 0.212 RESID 57 (L): N 120.850 120.850 120.705 0.145 RESID 57 (L): HA 3.944 3.944 4.062 -0.118 RESID 57 (L): CA 58.326 58.326 57.525 0.801 RESID 57 (L): CB 42.771 42.771 41.885 0.886 RESID 57 (L): H 8.866 8.866 8.932 -0.066 RESID 58 (G): N 106.768 106.768 106.037 0.731 RESID 58 (G): CA 46.351 46.351 47.049 -0.698 RESID 58 (G): H 8.354 8.354 7.846 0.508 RESID 59 (Q): N 119.028 119.028 121.488 -2.460 RESID 59 (Q): HA 3.854 3.854 3.934 -0.080 RESID 59 (Q): CA 58.288 58.288 58.513 -0.225 RESID 59 (Q): CB 28.461 28.461 27.940 0.521 RESID 59 (Q): H 7.668 7.668 7.543 0.125 RESID 60 (Y): N 123.972 123.972 121.624 2.348 RESID 60 (Y): CA 62.800 62.800 61.923 0.877 RESID 60 (Y): CB 38.530 38.530 38.342 0.188 RESID 60 (Y): H 8.652 8.652 7.895 0.757 RESID 61 (I): N 118.923 118.923 118.943 -0.020 RESID 61 (I): HA 3.070 3.070 3.545 -0.475 RESID 61 (I): CA 65.899 65.899 65.139 0.760 RESID 61 (I): CB 37.826 37.826 37.880 -0.054 RESID 61 (I): H 8.033 8.033 7.854 0.179 RESID 62 (M): N 116.136 116.136 118.081 -1.945 RESID 62 (M): HA 3.961 3.961 4.257 -0.296 RESID 62 (M): CA 59.671 59.671 57.095 2.576 RESID 62 (M): CB 33.546 33.546 31.574 1.972 RESID 62 (M): H 8.188 8.188 7.968 0.220 RESID 63 (T): N 115.445 115.445 113.425 2.020 RESID 63 (T): HA 3.947 3.947 4.062 -0.115 RESID 63 (T): CA 66.131 66.131 65.952 0.179 RESID 63 (T): CB 69.288 69.288 69.026 0.262 RESID 63 (T): H 8.561 8.561 8.461 0.100 RESID 64 (K): N 118.359 118.359 120.122 -1.763 RESID 64 (K): HA 3.995 3.995 4.256 -0.261 RESID 64 (K): CA 56.222 56.222 55.694 0.528 RESID 64 (K): CB 31.144 31.144 32.552 -1.408 RESID 64 (K): H 7.566 7.566 7.550 0.016 RESID 65 (R): N 117.228 117.228 116.360 0.868 RESID 65 (R): HA 3.272 3.272 4.056 -0.784 RESID 65 (R): CA 56.344 56.344 56.540 -0.196 RESID 65 (R): CB 26.420 26.420 27.205 -0.785 RESID 65 (R): H 7.495 7.495 7.705 -0.210 RESID 66 (L): N 113.387 113.387 118.022 -4.635 RESID 66 (L): HA 4.225 4.225 4.431 -0.206 RESID 66 (L): CA 55.221 55.221 54.507 0.715 RESID 66 (L): CB 41.930 41.930 41.882 0.048 RESID 66 (L): H 7.446 7.446 8.023 -0.577 RESID 67 (Y): N 112.524 112.524 118.697 -6.173 RESID 67 (Y): HA 5.199 5.199 4.378 0.821 RESID 67 (Y): CA 53.662 53.662 57.933 -4.271 RESID 67 (Y): CB 39.181 39.181 40.922 -1.741 RESID 67 (Y): H 6.193 6.193 7.558 -1.365 RESID 68 (D): N 123.815 123.815 122.786 1.029 RESID 68 (D): HA 4.418 4.418 4.899 -0.481 RESID 68 (D): CA 54.174 54.174 54.443 -0.269 RESID 68 (D): CB 42.901 42.901 42.794 0.107 RESID 68 (D): H 8.656 8.656 8.087 0.569 RESID 69 (E): N 124.512 124.512 123.305 1.207 RESID 69 (E): HA 4.014 4.014 4.197 -0.183 RESID 69 (E): CA 59.606 59.606 58.375 1.231 RESID 69 (E): CB 30.122 30.122 29.661 0.461 RESID 69 (E): H 8.695 8.695 8.766 -0.071 RESID 70 (K): N 115.928 115.928 115.613 0.315 RESID 70 (K): HA 4.471 4.471 4.538 -0.067 RESID 70 (K): CA 57.113 57.113 56.482 0.631 RESID 70 (K): CB 33.430 33.430 33.928 -0.498 RESID 70 (K): H 8.233 8.233 8.854 -0.621 RESID 71 (Q): N 122.137 122.137 122.120 0.017 RESID 71 (Q): HA 4.709 4.709 4.463 0.246 RESID 71 (Q): CA 53.981 53.981 55.294 -1.313 RESID 71 (Q): CB 29.264 29.264 28.545 0.719 RESID 71 (Q): H 8.479 8.479 8.839 -0.360 RESID 72 (Q): N 118.771 118.771 123.635 -4.864 RESID 72 (Q): HA 4.712 4.712 4.226 0.486 RESID 72 (Q): CA 59.553 59.553 58.092 1.462 RESID 72 (Q): CB 26.431 26.431 28.520 -2.089 RESID 72 (Q): H 8.470 8.470 8.768 -0.298 RESID 73 (H): N 107.762 107.762 111.755 -3.993 RESID 73 (H): HA 4.591 4.591 4.681 -0.090 RESID 73 (H): CA 55.568 55.568 55.289 0.279 RESID 73 (H): CB 31.140 31.140 30.381 0.759 RESID 73 (H): H 7.580 7.580 8.234 -0.654 RESID 74 (I): N 123.627 123.627 121.867 1.760 RESID 74 (I): HA 4.065 4.065 3.623 0.442 RESID 74 (I): CA 60.355 60.355 59.139 1.216 RESID 74 (I): CB 36.969 36.969 35.959 1.010 RESID 74 (I): H 7.997 7.997 6.877 1.120 RESID 75 (V): N 125.536 125.536 125.837 -0.301 RESID 75 (V): HA 3.677 3.677 3.147 0.530 RESID 75 (V): CA 60.825 60.825 60.656 0.169 RESID 75 (V): CB 32.335 32.335 32.124 0.210 RESID 75 (V): H 8.317 8.317 8.099 0.218 RESID 76 (Y): N 125.565 125.565 126.815 -1.250 RESID 76 (Y): HA 4.651 4.651 4.518 0.133 RESID 76 (Y): CA 61.439 61.439 60.096 1.343 RESID 76 (Y): CB 38.643 38.643 39.437 -0.794 RESID 76 (Y): H 8.286 8.286 8.961 -0.675 RESID 77 (C): N 116.918 116.918 116.954 -0.036 RESID 77 (C): HA 4.792 4.792 4.052 0.740 RESID 77 (C): CA 56.171 56.171 58.928 -2.757 RESID 77 (C): CB 29.070 29.070 25.404 3.666 RESID 77 (C): H 8.469 8.469 8.164 0.305 RESID 78 (S): N 116.190 116.190 117.070 -0.880 RESID 78 (S): HA 4.350 4.350 4.281 0.069 RESID 78 (S): CA 59.984 59.984 60.209 -0.224 RESID 78 (S): CB 63.259 63.259 63.193 0.066 RESID 78 (S): H 7.806 7.806 8.752 -0.946 RESID 79 (N): HA 4.633 4.633 4.800 -0.167 RESID 79 (N): CA 53.536 53.536 53.245 0.291 RESID 79 (N): CB 37.889 37.889 38.731 -0.842 RESID 80 (D): N 118.119 118.119 118.765 -0.646 RESID 80 (D): HA 4.865 4.865 4.823 0.042 RESID 80 (D): CA 53.262 53.262 52.864 0.398 RESID 80 (D): CB 47.111 47.111 43.129 3.982 RESID 80 (D): H 7.695 7.695 7.573 0.122 RESID 81 (L): N 129.630 129.630 121.839 7.791 RESID 81 (L): HA 4.229 4.229 4.545 -0.316 RESID 81 (L): CA 58.210 58.210 55.697 2.513 RESID 81 (L): CB 42.285 42.285 42.490 -0.205 RESID 81 (L): H 8.583 8.583 8.690 -0.107 RESID 82 (L): N 118.377 118.377 121.531 -3.154 RESID 82 (L): HA 3.678 3.678 3.963 -0.285 RESID 82 (L): CA 58.055 58.055 58.657 -0.602 RESID 82 (L): CB 42.490 42.490 41.406 1.084 RESID 82 (L): H 9.935 9.935 9.273 0.662 RESID 83 (G): N 106.970 106.970 103.908 3.062 RESID 83 (G): CA 47.928 47.928 47.150 0.778 RESID 83 (G): H 7.852 7.852 8.311 -0.459 RESID 84 (D): N 123.256 123.256 122.520 0.736 RESID 84 (D): HA 4.425 4.425 4.549 -0.124 RESID 84 (D): CA 56.925 56.925 56.999 -0.074 RESID 84 (D): CB 40.098 40.098 41.029 -0.931 RESID 84 (D): H 7.606 7.606 7.943 -0.337 RESID 85 (L): N 118.775 118.775 119.167 -0.392 RESID 85 (L): HA 4.147 4.147 4.033 0.114 RESID 85 (L): CA 57.252 57.252 57.830 -0.578 RESID 85 (L): CB 41.605 41.605 41.736 -0.131 RESID 85 (L): H 8.039 8.039 8.212 -0.173 RESID 86 (F): N 117.692 117.692 116.487 1.205 RESID 86 (F): HA 4.533 4.533 4.229 0.304 RESID 86 (F): CA 56.831 56.831 58.834 -2.003 RESID 86 (F): CB 38.187 38.187 39.630 -1.444 RESID 86 (F): H 8.685 8.685 7.577 1.108 RESID 87 (G): N 108.119 108.119 107.038 1.081 RESID 87 (G): CA 46.403 46.403 44.871 1.532 RESID 87 (G): H 8.341 8.341 7.538 0.803 RESID 88 (V): N 108.539 108.539 113.687 -5.148 RESID 88 (V): HA 5.014 5.014 4.812 0.202 RESID 88 (V): CA 57.074 57.074 58.060 -0.986 RESID 88 (V): CB 34.907 34.907 33.757 1.150 RESID 88 (V): H 7.151 7.151 8.022 -0.871 RESID 89 (P): HA 4.490 4.490 4.776 -0.286 RESID 89 (P): CA 63.290 63.290 63.233 0.057 RESID 89 (P): CB 32.126 32.126 32.407 -0.281 RESID 90 (S): N 111.503 111.503 111.169 0.334 RESID 90 (S): HA 5.449 5.449 5.298 0.151 RESID 90 (S): CA 56.830 56.830 57.474 -0.644 RESID 90 (S): CB 65.061 65.061 66.381 -1.320 RESID 90 (S): H 7.340 7.340 7.458 -0.118 RESID 91 (F): N 114.715 114.715 119.492 -4.777 RESID 91 (F): HA 4.903 4.903 5.114 -0.211 RESID 91 (F): CA 56.704 56.704 56.300 0.404 RESID 91 (F): CB 40.454 40.454 42.742 -2.288 RESID 91 (F): H 8.490 8.490 8.748 -0.258 RESID 92 (S): N 112.135 112.135 116.014 -3.879 RESID 92 (S): HA 5.815 5.815 5.277 0.538 RESID 92 (S): CA 53.850 53.850 55.813 -1.963 RESID 92 (S): CB 64.337 64.337 65.752 -1.415 RESID 92 (S): H 8.746 8.746 8.356 0.390 RESID 93 (V): N 128.542 128.542 118.170 10.372 RESID 93 (V): HA 4.069 4.069 4.130 -0.061 RESID 93 (V): CA 64.409 64.409 62.482 1.927 RESID 93 (V): CB 32.670 32.670 31.608 1.062 RESID 93 (V): H 10.537 10.537 8.342 2.195 RESID 94 (K): N 113.211 113.211 117.471 -4.260 RESID 94 (K): HA 4.156 4.156 3.971 0.185 RESID 94 (K): CA 57.434 57.434 56.771 0.663 RESID 94 (K): CB 32.351 32.351 32.200 0.151 RESID 94 (K): H 8.006 8.006 8.258 -0.252 RESID 95 (E): N 120.897 120.897 120.941 -0.044 RESID 95 (E): HA 4.541 4.541 4.206 0.335 RESID 95 (E): CA 54.536 54.536 55.663 -1.127 RESID 95 (E): CB 27.570 27.570 27.821 -0.251 RESID 95 (E): H 7.610 7.610 7.713 -0.103 RESID 96 (H): N 120.577 120.577 123.025 -2.448 RESID 96 (H): CA 59.300 59.300 60.882 -1.581 RESID 96 (H): CB 31.294 31.294 29.762 1.532 RESID 96 (H): H 7.573 7.573 7.884 -0.311 RESID 97 (R): HA 4.041 4.041 4.158 -0.117 RESID 97 (R): CA 59.364 59.364 59.479 -0.115 RESID 97 (R): CB 28.976 28.976 29.710 -0.734 RESID 98 (K): N 119.203 119.203 120.549 -1.346 RESID 98 (K): HA 4.024 4.024 4.358 -0.334 RESID 98 (K): CA 59.445 59.445 58.013 1.432 RESID 98 (K): CB 32.440 32.440 31.967 0.473 RESID 98 (K): H 7.564 7.564 7.250 0.314 RESID 99 (I): N 119.815 119.815 120.812 -0.997 RESID 99 (I): HA 3.158 3.158 3.624 -0.466 RESID 99 (I): CA 65.558 65.558 63.520 2.038 RESID 99 (I): CB 37.203 37.203 36.449 0.754 RESID 99 (I): H 7.534 7.534 7.759 -0.225 RESID 100 (Y): N 117.378 117.378 116.930 0.448 RESID 100 (Y): HA 3.844 3.844 4.387 -0.543 RESID 100 (Y): CA 62.399 62.399 59.323 3.076 RESID 100 (Y): CB 36.968 36.968 37.353 -0.385 RESID 100 (Y): H 7.822 7.822 7.705 0.117 RESID 101 (T): N 114.634 114.634 113.484 1.150 RESID 101 (T): HA 3.897 3.897 4.391 -0.494 RESID 101 (T): CA 67.236 67.236 65.562 1.674 RESID 101 (T): CB 68.781 68.781 68.778 0.003 RESID 101 (T): H 8.150 8.150 7.972 0.178 RESID 102 (M): N 120.935 120.935 119.852 1.083 RESID 102 (M): HA 3.692 3.692 4.398 -0.706 RESID 102 (M): CA 59.971 59.971 58.819 1.152 RESID 102 (M): CB 30.449 30.449 31.896 -1.448 RESID 102 (M): H 7.741 7.741 8.136 -0.395 RESID 103 (I): N 119.603 119.603 119.653 -0.050 RESID 103 (I): HA 3.405 3.405 3.806 -0.401 RESID 103 (I): CA 66.696 66.696 64.275 2.421 RESID 103 (I): CB 37.731 37.731 38.339 -0.608 RESID 103 (I): H 7.924 7.924 7.539 0.385 RESID 104 (Y): N 119.183 119.183 120.977 -1.794 RESID 104 (Y): HA 4.143 4.143 4.161 -0.018 RESID 104 (Y): CA 61.474 61.474 61.405 0.069 RESID 104 (Y): CB 37.360 37.360 38.250 -0.890 RESID 104 (Y): H 8.863 8.863 8.688 0.175 RESID 105 (R): N 116.526 116.526 118.461 -1.935 RESID 105 (R): HA 4.347 4.347 3.632 0.715 RESID 105 (R): CA 58.366 58.366 58.629 -0.263 RESID 105 (R): CB 30.345 30.345 30.224 0.121 RESID 105 (R): H 7.540 7.540 8.230 -0.690 RESID 106 (N): N 117.310 117.310 116.105 1.205 RESID 106 (N): HA 4.828 4.828 4.792 0.036 RESID 106 (N): CA 54.375 54.375 53.433 0.942 RESID 106 (N): CB 41.987 41.987 40.476 1.511 RESID 106 (N): H 8.369 8.369 7.808 0.561 RESID 107 (L): N 118.221 118.221 115.350 2.871 RESID 107 (L): HA 4.998 4.998 5.354 -0.356 RESID 107 (L): CA 53.585 53.585 53.338 0.247 RESID 107 (L): CB 43.653 43.653 45.011 -1.358 RESID 107 (L): H 7.295 7.295 7.183 0.112 RESID 108 (V): N 122.315 122.315 113.952 8.363 RESID 108 (V): HA 3.973 3.973 4.454 -0.481 RESID 108 (V): CA 63.403 63.403 60.539 2.864 RESID 108 (V): CB 32.361 32.361 33.881 -1.520 RESID 108 (V): H 9.067 9.067 8.549 0.518 N HA C CA CB H RESID 5 (N): -2.089 0.157 ----- -0.588 -0.211 -0.170 RESID 6 (M): -0.053 -0.085 ----- 0.731 -1.117 0.719 RESID 7 (S): -2.548 -0.100 ----- 0.344 0.097 -0.037 RESID 8 (V): 0.079 -0.083 ----- 0.980 0.701 -0.033 RESID 9 (P): ----- -0.059 ----- 0.590 -0.059 ----- RESID 10 (T): -5.866 -0.088 ----- -0.150 0.872 -0.098 RESID 11 (D): -5.093 -0.077 ----- -0.182 0.943 0.009 RESID 12 (G): 0.045 ----- ----- -0.585 ----- 0.497 RESID 13 (A): -0.464 -0.303 ----- 1.309 -0.089 0.327 RESID 14 (V): -3.553 0.003 ----- 0.757 2.616 -0.242 RESID 15 (T): 0.653 -0.069 ----- -0.101 1.092 0.335 RESID 16 (T): -3.815 ----- ----- -2.908 0.799 0.098 RESID 18 (Q): ----- -0.002 ----- -0.381 1.349 ----- RESID 19 (I): -2.145 -0.014 ----- 0.688 -0.171 0.503 RESID 20 (P): ----- -0.130 ----- 0.317 0.426 ----- RESID 21 (A): -3.028 0.018 ----- -0.493 -0.458 -0.243 RESID 22 (S): 1.245 -0.728 ----- 0.843 -1.563 0.906 RESID 23 (E): -2.822 0.019 ----- -0.282 -0.223 -0.243 RESID 24 (Q): -0.583 ----- ----- -1.036 0.202 -0.296 RESID 25 (E): ----- ----- ----- -0.120 0.590 ----- RESID 26 (T): 0.996 -0.266 ----- 0.715 -0.175 -0.102 RESID 27 (L): 2.404 0.211 ----- -0.368 0.122 0.371 RESID 28 (V): -0.101 0.164 ----- -0.720 0.977 1.401 RESID 29 (R): -0.464 0.331 ----- -0.222 0.326 0.828 RESID 32 (P): ----- -0.118 ----- 1.447 1.209 ----- RESID 33 (L): 2.090 0.174 ----- 0.582 -0.056 0.739 RESID 34 (L): 0.460 0.087 ----- -0.886 -0.870 0.427 RESID 35 (L): -0.424 -0.057 ----- 0.080 0.002 0.086 RESID 36 (K): -1.151 -0.067 ----- -0.251 -0.002 -0.245 RESID 37 (L): 3.851 -0.256 ----- 2.470 0.621 0.198 RESID 38 (L): 0.574 -0.094 ----- 0.004 -1.690 -0.011 RESID 39 (K): 1.336 -0.009 ----- 1.121 -0.264 0.965 RESID 40 (S): 3.723 0.029 ----- 1.274 -1.112 0.322 RESID 41 (V): -1.484 0.373 ----- -0.245 -1.045 -0.145 RESID 42 (G): -1.554 ----- ----- 0.638 ----- -0.117 RESID 43 (A): 3.090 -0.096 ----- 3.022 -0.760 -0.288 RESID 44 (Q): -4.186 0.218 ----- -0.088 1.892 0.187 RESID 45 (K): -3.245 0.438 ----- -0.431 1.986 -0.254 RESID 46 (D): ----- 0.169 ----- 0.347 -0.522 ----- RESID 47 (T): -0.942 0.338 ----- -0.862 0.553 -0.537 RESID 48 (Y): 0.170 -0.009 ----- 1.017 6.526 0.862 RESID 49 (T): 1.935 0.349 ----- 1.455 -1.039 1.027 RESID 50 (M): 0.343 0.343 ----- -2.795 -2.608 0.659 RESID 51 (K): 1.373 -0.062 ----- 0.565 0.759 -0.072 RESID 52 (E): 1.637 ----- ----- 0.485 2.567 0.250 RESID 53 (V): -0.479 -0.329 ----- 2.364 0.216 0.811 RESID 54 (L): -3.005 ----- ----- 0.010 0.059 0.916 RESID 55 (F): 3.196 0.463 ----- -0.505 -0.337 0.544 RESID 56 (Y): 2.626 -0.287 ----- 1.848 0.490 0.212 RESID 57 (L): 0.145 -0.118 ----- 0.801 0.886 -0.066 RESID 58 (G): 0.731 ----- ----- -0.698 ----- 0.508 RESID 59 (Q): -2.460 -0.080 ----- -0.225 0.521 0.125 RESID 60 (Y): 2.348 ----- ----- 0.877 0.188 0.757 RESID 61 (I): -0.020 -0.475 ----- 0.760 -0.054 0.179 RESID 62 (M): -1.945 -0.296 ----- 2.576 1.972 0.220 RESID 63 (T): 2.020 -0.115 ----- 0.179 0.262 0.100 RESID 64 (K): -1.763 -0.261 ----- 0.528 -1.408 0.016 RESID 65 (R): 0.868 -0.784 ----- -0.196 -0.785 -0.210 RESID 66 (L): -4.635 -0.206 ----- 0.715 0.048 -0.577 RESID 67 (Y): -6.173 0.821 ----- -4.271 -1.741 -1.365 RESID 68 (D): 1.029 -0.481 ----- -0.269 0.107 0.569 RESID 69 (E): 1.207 -0.183 ----- 1.231 0.461 -0.071 RESID 70 (K): 0.315 -0.067 ----- 0.631 -0.498 -0.621 RESID 71 (Q): 0.017 0.246 ----- -1.313 0.719 -0.360 RESID 72 (Q): -4.864 0.486 ----- 1.462 -2.089 -0.298 RESID 73 (H): -3.993 -0.090 ----- 0.279 0.759 -0.654 RESID 74 (I): 1.760 0.442 ----- 1.216 1.010 1.120 RESID 75 (V): -0.301 0.530 ----- 0.169 0.210 0.218 RESID 76 (Y): -1.250 0.133 ----- 1.343 -0.794 -0.675 RESID 77 (C): -0.036 0.740 ----- -2.757 3.666 0.305 RESID 78 (S): -0.880 0.069 ----- -0.224 0.066 -0.946 RESID 79 (N): ----- -0.167 ----- 0.291 -0.842 ----- RESID 80 (D): -0.646 0.042 ----- 0.398 3.982 0.122 RESID 81 (L): 7.791 -0.316 ----- 2.513 -0.205 -0.107 RESID 82 (L): -3.154 -0.285 ----- -0.602 1.084 0.662 RESID 83 (G): 3.062 ----- ----- 0.778 ----- -0.459 RESID 84 (D): 0.736 -0.124 ----- -0.074 -0.931 -0.337 RESID 85 (L): -0.392 0.114 ----- -0.578 -0.131 -0.173 RESID 86 (F): 1.205 0.304 ----- -2.003 -1.444 1.108 RESID 87 (G): 1.081 ----- ----- 1.532 ----- 0.803 RESID 88 (V): -5.148 0.202 ----- -0.986 1.150 -0.871 RESID 89 (P): ----- -0.286 ----- 0.057 -0.281 ----- RESID 90 (S): 0.334 0.151 ----- -0.644 -1.320 -0.118 RESID 91 (F): -4.777 -0.211 ----- 0.404 -2.288 -0.258 RESID 92 (S): -3.879 0.538 ----- -1.963 -1.415 0.390 RESID 93 (V): 10.372 -0.061 ----- 1.927 1.062 2.195 RESID 94 (K): -4.260 0.185 ----- 0.663 0.151 -0.252 RESID 95 (E): -0.044 0.335 ----- -1.127 -0.251 -0.103 RESID 96 (H): -2.448 ----- ----- -1.581 1.532 -0.311 RESID 97 (R): ----- -0.117 ----- -0.115 -0.734 ----- RESID 98 (K): -1.346 -0.334 ----- 1.432 0.473 0.314 RESID 99 (I): -0.997 -0.466 ----- 2.038 0.754 -0.225 RESID 100 (Y): 0.448 -0.543 ----- 3.076 -0.385 0.117 RESID 101 (T): 1.150 -0.494 ----- 1.674 0.003 0.178 RESID 102 (M): 1.083 -0.706 ----- 1.152 -1.448 -0.395 RESID 103 (I): -0.050 -0.401 ----- 2.421 -0.608 0.385 RESID 104 (Y): -1.794 -0.018 ----- 0.069 -0.890 0.175 RESID 105 (R): -1.935 0.715 ----- -0.263 0.121 -0.690 RESID 106 (N): 1.205 0.036 ----- 0.942 1.511 0.561 RESID 107 (L): 2.871 -0.356 ----- 0.247 -1.358 0.112 RESID 108 (V): 8.363 -0.481 ----- 2.864 -1.520 0.518 DATA CS_STAT_INFO N RMS: 2.851 ppm Count: 92 Average Difference: 0.286 +/- 2.852 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 100 Average Difference: 0.015 +/- 0.345 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: 1.287 ppm Count: 102 Average Difference: -0.285 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.327 ppm Count: 97 Average Difference: -0.138 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 92 Average Difference: -0.138 +/- 0.550 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (T): HA 4.300 4.300 4.360 -0.060 RESID 4 (T): CA 61.960 61.960 61.719 0.241 RESID 4 (T): CB 69.667 69.667 68.013 1.654 RESID 5 (N): N 120.955 120.955 123.892 -2.937 RESID 5 (N): HA 4.703 4.703 4.497 0.206 RESID 5 (N): CA 53.451 53.451 54.897 -1.446 RESID 5 (N): CB 38.633 38.633 38.128 0.505 RESID 5 (N): H 8.547 8.547 8.016 0.531 RESID 6 (M): N 120.865 120.865 118.828 2.037 RESID 6 (M): HA 4.508 4.508 4.085 0.423 RESID 6 (M): CA 55.464 55.464 57.434 -1.970 RESID 6 (M): CB 32.690 32.690 31.874 0.816 RESID 6 (M): H 8.376 8.376 8.626 -0.250 RESID 7 (S): N 117.571 117.571 114.594 2.977 RESID 7 (S): HA 4.447 4.447 4.568 -0.121 RESID 7 (S): CA 58.409 58.409 58.712 -0.303 RESID 7 (S): CB 63.762 63.762 63.925 -0.163 RESID 7 (S): H 8.383 8.383 7.690 0.693 RESID 8 (V): N 123.292 123.292 120.771 2.521 RESID 8 (V): HA 4.445 4.445 4.195 0.250 RESID 8 (V): CA 59.848 59.848 59.603 0.245 RESID 8 (V): CB 32.663 32.663 30.915 1.748 RESID 8 (V): H 8.230 8.230 7.172 1.058 RESID 9 (P): HA 4.479 4.479 4.358 0.121 RESID 9 (P): CA 63.289 63.289 64.403 -1.114 RESID 9 (P): CB 32.259 32.259 31.085 1.174 RESID 10 (T): N 114.464 114.464 122.186 -7.722 RESID 10 (T): HA 4.308 4.308 4.442 -0.134 RESID 10 (T): CA 61.922 61.922 62.215 -0.293 RESID 10 (T): CB 69.803 69.803 68.527 1.276 RESID 10 (T): H 8.366 8.366 8.560 -0.194 RESID 11 (D): N 122.670 122.670 126.641 -3.971 RESID 11 (D): HA 4.596 4.596 4.786 -0.190 RESID 11 (D): CA 54.476 54.476 54.356 0.120 RESID 11 (D): CB 41.106 41.106 40.963 0.143 RESID 11 (D): H 8.405 8.405 8.130 0.275 RESID 12 (G): N 109.721 109.721 109.790 -0.069 RESID 12 (G): CA 45.317 45.317 45.723 -0.406 RESID 12 (G): H 8.417 8.417 8.364 0.053 RESID 13 (A): N 123.725 123.725 123.399 0.326 RESID 13 (A): HA 4.321 4.321 4.489 -0.168 RESID 13 (A): CA 52.513 52.513 52.246 0.267 RESID 13 (A): CB 19.270 19.270 19.108 0.162 RESID 13 (A): H 8.171 8.171 7.937 0.234 RESID 14 (V): N 119.783 119.783 115.785 3.998 RESID 14 (V): HA 4.180 4.180 4.150 0.030 RESID 14 (V): CA 62.268 62.268 61.021 1.247 RESID 14 (V): CB 32.799 32.799 32.397 0.402 RESID 14 (V): H 8.253 8.253 7.247 1.006 RESID 15 (T): N 118.563 118.563 110.399 8.164 RESID 15 (T): HA 4.442 4.442 4.424 0.018 RESID 15 (T): CA 61.689 61.689 61.652 0.037 RESID 15 (T): CB 69.813 69.813 68.187 1.626 RESID 15 (T): H 8.399 8.399 8.289 0.110 RESID 16 (T): N 116.582 116.582 117.065 -0.483 RESID 16 (T): CA 61.762 61.762 60.904 0.858 RESID 16 (T): CB 69.914 69.914 67.931 1.983 RESID 16 (T): H 8.265 8.265 7.511 0.754 RESID 18 (Q): HA 4.330 4.330 4.313 0.017 RESID 18 (Q): CA 55.618 55.618 55.926 -0.308 RESID 18 (Q): CB 29.551 29.551 29.265 0.286 RESID 19 (I): N 124.521 124.521 128.736 -4.215 RESID 19 (I): HA 4.391 4.391 4.402 -0.011 RESID 19 (I): CA 58.717 58.717 58.117 0.599 RESID 19 (I): CB 38.465 38.465 38.225 0.240 RESID 19 (I): H 8.311 8.311 8.421 -0.110 RESID 20 (P): HA 4.383 4.383 4.457 -0.074 RESID 20 (P): CA 63.079 63.079 62.612 0.466 RESID 20 (P): CB 32.211 32.211 31.333 0.878 RESID 21 (A): N 125.242 125.242 128.050 -2.808 RESID 21 (A): HA 4.251 4.251 4.520 -0.269 RESID 21 (A): CA 52.951 52.951 51.152 1.799 RESID 21 (A): CB 19.009 19.009 19.762 -0.753 RESID 21 (A): H 8.583 8.583 8.232 0.351 RESID 22 (S): N 114.635 114.635 119.274 -4.639 RESID 22 (S): HA 3.851 3.851 4.247 -0.396 RESID 22 (S): CA 58.460 58.460 58.846 -0.386 RESID 22 (S): CB 63.744 63.744 63.666 0.078 RESID 22 (S): H 8.399 8.399 8.549 -0.150 RESID 23 (E): N 122.663 122.663 125.520 -2.857 RESID 23 (E): HA 4.313 4.313 4.364 -0.051 RESID 23 (E): CA 56.549 56.549 56.252 0.298 RESID 23 (E): CB 29.947 29.947 30.171 -0.224 RESID 23 (E): H 8.488 8.488 8.483 0.005 RESID 24 (Q): N 120.746 120.746 120.703 0.043 RESID 24 (Q): CA 56.388 56.388 56.582 -0.194 RESID 24 (Q): CB 29.579 29.579 28.404 1.175 RESID 24 (Q): H 8.327 8.327 8.510 -0.183 RESID 25 (E): CA 56.318 56.318 55.794 0.524 RESID 25 (E): CB 30.668 30.668 30.302 0.366 RESID 26 (T): N 118.733 118.733 118.903 -0.170 RESID 26 (T): HA 4.118 4.118 4.326 -0.208 RESID 26 (T): CA 63.422 63.422 62.435 0.987 RESID 26 (T): CB 69.839 69.839 69.585 0.254 RESID 26 (T): H 8.368 8.368 8.390 -0.022 RESID 27 (L): N 126.160 126.160 127.845 -1.685 RESID 27 (L): HA 4.759 4.759 4.627 0.132 RESID 27 (L): CA 53.926 53.926 54.379 -0.453 RESID 27 (L): CB 43.175 43.175 42.489 0.686 RESID 27 (L): H 8.467 8.467 8.523 -0.056 RESID 28 (V): N 117.252 117.252 115.595 1.657 RESID 28 (V): HA 4.722 4.722 4.406 0.316 RESID 28 (V): CA 59.080 59.080 58.680 0.400 RESID 28 (V): CB 34.392 34.392 34.630 -0.238 RESID 28 (V): H 9.896 9.896 8.825 1.071 RESID 29 (R): N 122.567 122.567 120.338 2.229 RESID 29 (R): HA 5.218 5.218 4.761 0.457 RESID 29 (R): CA 52.544 52.544 52.106 0.438 RESID 29 (R): CB 32.751 32.751 29.838 2.913 RESID 29 (R): H 9.111 9.111 8.640 0.471 RESID 32 (P): HA 4.094 4.094 4.181 -0.087 RESID 32 (P): CA 67.170 67.170 65.840 1.330 RESID 32 (P): CB 32.741 32.741 31.561 1.179 RESID 33 (L): N 118.835 118.835 117.556 1.279 RESID 33 (L): HA 4.208 4.208 4.063 0.145 RESID 33 (L): CA 58.299 58.299 57.661 0.638 RESID 33 (L): CB 41.232 41.232 41.479 -0.247 RESID 33 (L): H 8.806 8.806 7.944 0.862 RESID 34 (L): N 119.527 119.527 119.165 0.362 RESID 34 (L): HA 4.055 4.055 4.025 0.030 RESID 34 (L): CA 57.006 57.006 57.727 -0.721 RESID 34 (L): CB 40.439 40.439 41.522 -1.083 RESID 34 (L): H 7.749 7.749 7.606 0.143 RESID 35 (L): N 119.928 119.928 120.224 -0.296 RESID 35 (L): HA 3.830 3.830 3.761 0.069 RESID 35 (L): CA 58.219 58.219 58.574 -0.355 RESID 35 (L): CB 41.507 41.507 41.304 0.203 RESID 35 (L): H 8.667 8.667 8.690 -0.023 RESID 36 (K): N 118.343 118.343 118.847 -0.504 RESID 36 (K): HA 3.848 3.848 4.001 -0.153 RESID 36 (K): CA 59.677 59.677 59.601 0.076 RESID 36 (K): CB 32.300 32.300 31.963 0.337 RESID 36 (K): H 7.953 7.953 8.401 -0.448 RESID 37 (L): N 121.579 121.579 119.185 2.394 RESID 37 (L): HA 3.706 3.706 4.058 -0.352 RESID 37 (L): CA 59.875 59.875 57.395 2.480 RESID 37 (L): CB 41.170 41.170 40.868 0.302 RESID 37 (L): H 7.523 7.523 7.171 0.352 RESID 38 (L): N 120.817 120.817 120.438 0.379 RESID 38 (L): HA 3.591 3.591 3.751 -0.160 RESID 38 (L): CA 58.117 58.117 58.456 -0.339 RESID 38 (L): CB 39.584 39.584 40.925 -1.341 RESID 38 (L): H 8.376 8.376 8.592 -0.216 RESID 39 (K): N 117.615 117.615 116.437 1.178 RESID 39 (K): HA 4.305 4.305 4.349 -0.044 RESID 39 (K): CA 59.290 59.290 58.275 1.015 RESID 39 (K): CB 32.095 32.095 32.344 -0.249 RESID 39 (K): H 8.825 8.825 7.985 0.840 RESID 40 (S): N 117.257 117.257 114.585 2.672 RESID 40 (S): HA 4.417 4.417 4.346 0.071 RESID 40 (S): CA 61.764 61.764 60.928 0.836 RESID 40 (S): CB 62.840 62.840 63.567 -0.727 RESID 40 (S): H 7.968 7.968 7.694 0.274 RESID 41 (V): N 112.959 112.959 114.173 -1.214 RESID 41 (V): HA 4.797 4.797 4.523 0.274 RESID 41 (V): CA 60.545 60.545 60.398 0.147 RESID 41 (V): CB 30.873 30.873 31.871 -0.998 RESID 41 (V): H 7.257 7.257 7.342 -0.085 RESID 42 (G): N 106.007 106.007 106.792 -0.785 RESID 42 (G): CA 45.513 45.513 44.777 0.736 RESID 42 (G): H 7.489 7.489 7.399 0.090 RESID 43 (A): N 125.114 125.114 122.046 3.068 RESID 43 (A): HA 4.005 4.005 4.240 -0.235 RESID 43 (A): CA 53.438 53.438 50.763 2.675 RESID 43 (A): CB 18.598 18.598 19.405 -0.807 RESID 43 (A): H 7.285 7.285 7.687 -0.402 RESID 44 (Q): N 117.389 117.389 121.356 -3.967 RESID 44 (Q): HA 4.596 4.596 4.319 0.277 RESID 44 (Q): CA 55.699 55.699 55.975 -0.276 RESID 44 (Q): CB 31.343 31.343 29.557 1.786 RESID 44 (Q): H 8.881 8.881 8.701 0.180 RESID 45 (K): N 117.973 117.973 120.860 -2.887 RESID 45 (K): HA 4.712 4.712 4.318 0.394 RESID 45 (K): CA 55.501 55.501 56.227 -0.726 RESID 45 (K): CB 35.143 35.143 33.106 2.037 RESID 45 (K): H 7.383 7.383 7.799 -0.416 RESID 46 (D): HA 4.980 4.980 4.774 0.206 RESID 46 (D): CA 55.167 55.167 54.511 0.656 RESID 46 (D): CB 42.182 42.182 41.797 0.385 RESID 47 (T): N 109.235 109.235 108.306 0.929 RESID 47 (T): HA 5.025 5.025 4.789 0.236 RESID 47 (T): CA 59.584 59.584 59.884 -0.300 RESID 47 (T): CB 71.849 71.849 71.252 0.597 RESID 47 (T): H 6.966 6.966 7.429 -0.463 RESID 48 (Y): N 117.638 117.638 116.832 0.806 RESID 48 (Y): HA 4.924 4.924 5.332 -0.408 RESID 48 (Y): CA 57.810 57.810 55.963 1.847 RESID 48 (Y): CB 46.248 46.248 40.474 5.774 RESID 48 (Y): H 8.635 8.635 7.844 0.791 RESID 49 (T): N 111.656 111.656 110.582 1.074 RESID 49 (T): HA 5.112 5.112 4.985 0.127 RESID 49 (T): CA 60.730 60.730 59.202 1.528 RESID 49 (T): CB 70.803 70.803 71.437 -0.634 RESID 49 (T): H 9.277 9.277 8.513 0.764 RESID 50 (M): N 121.950 121.950 121.917 0.033 RESID 50 (M): HA 4.481 4.481 4.162 0.319 RESID 50 (M): CA 57.190 57.190 59.576 -2.386 RESID 50 (M): CB 29.949 29.949 32.571 -2.622 RESID 50 (M): H 9.554 9.554 9.098 0.456 RESID 51 (K): N 118.032 118.032 117.874 0.158 RESID 51 (K): HA 3.965 3.965 3.795 0.171 RESID 51 (K): CA 60.249 60.249 59.395 0.854 RESID 51 (K): CB 32.595 32.595 31.780 0.815 RESID 51 (K): H 8.478 8.478 8.135 0.343 RESID 52 (E): N 120.286 120.286 120.195 0.091 RESID 52 (E): CA 59.621 59.621 59.337 0.284 RESID 52 (E): CB 31.733 31.733 29.967 1.766 RESID 52 (E): H 8.047 8.047 7.722 0.325 RESID 53 (V): N 119.733 119.733 120.521 -0.788 RESID 53 (V): HA 3.388 3.388 3.689 -0.301 RESID 53 (V): CA 68.130 68.130 65.579 2.551 RESID 53 (V): CB 31.205 31.205 31.541 -0.336 RESID 53 (V): H 8.383 8.383 8.281 0.102 RESID 54 (L): N 117.367 117.367 120.269 -2.902 RESID 54 (L): CA 58.490 58.490 57.992 0.498 RESID 54 (L): CB 41.216 41.216 41.190 0.026 RESID 54 (L): H 8.612 8.612 7.378 1.234 RESID 55 (F): N 122.765 122.765 117.728 5.037 RESID 55 (F): HA 4.433 4.433 4.074 0.359 RESID 55 (F): CA 61.653 61.653 60.903 0.750 RESID 55 (F): CB 38.700 38.700 37.470 1.230 RESID 55 (F): H 8.427 8.427 7.208 1.219 RESID 56 (Y): N 119.383 119.383 117.176 2.207 RESID 56 (Y): HA 3.942 3.942 4.278 -0.336 RESID 56 (Y): CA 62.948 62.948 61.770 1.179 RESID 56 (Y): CB 38.727 38.727 38.133 0.594 RESID 56 (Y): H 8.628 8.628 8.354 0.274 RESID 57 (L): N 120.850 120.850 120.564 0.286 RESID 57 (L): HA 3.944 3.944 4.025 -0.081 RESID 57 (L): CA 58.326 58.326 57.417 0.909 RESID 57 (L): CB 42.771 42.771 41.856 0.915 RESID 57 (L): H 8.866 8.866 8.797 0.069 RESID 58 (G): N 106.768 106.768 106.196 0.572 RESID 58 (G): CA 46.351 46.351 47.149 -0.798 RESID 58 (G): H 8.354 8.354 8.207 0.147 RESID 59 (Q): N 119.028 119.028 121.667 -2.639 RESID 59 (Q): HA 3.854 3.854 4.067 -0.213 RESID 59 (Q): CA 58.288 58.288 58.538 -0.249 RESID 59 (Q): CB 28.461 28.461 27.972 0.489 RESID 59 (Q): H 7.668 7.668 7.692 -0.024 RESID 60 (Y): N 123.972 123.972 121.600 2.372 RESID 60 (Y): CA 62.800 62.800 61.844 0.955 RESID 60 (Y): CB 38.530 38.530 38.313 0.216 RESID 60 (Y): H 8.652 8.652 7.776 0.876 RESID 61 (I): N 118.923 118.923 119.260 -0.337 RESID 61 (I): HA 3.070 3.070 3.426 -0.356 RESID 61 (I): CA 65.899 65.899 65.114 0.785 RESID 61 (I): CB 37.826 37.826 37.744 0.082 RESID 61 (I): H 8.033 8.033 7.579 0.454 RESID 62 (M): N 116.136 116.136 118.692 -2.556 RESID 62 (M): HA 3.961 3.961 4.396 -0.435 RESID 62 (M): CA 59.671 59.671 59.598 0.073 RESID 62 (M): CB 33.546 33.546 32.804 0.742 RESID 62 (M): H 8.188 8.188 8.302 -0.114 RESID 63 (T): N 115.445 115.445 112.627 2.818 RESID 63 (T): HA 3.947 3.947 3.980 -0.033 RESID 63 (T): CA 66.131 66.131 65.209 0.922 RESID 63 (T): CB 69.288 69.288 68.835 0.453 RESID 63 (T): H 8.561 8.561 8.458 0.103 RESID 64 (K): N 118.359 118.359 119.127 -0.768 RESID 64 (K): HA 3.995 3.995 4.210 -0.215 RESID 64 (K): CA 56.222 56.222 55.063 1.159 RESID 64 (K): CB 31.144 31.144 32.465 -1.321 RESID 64 (K): H 7.566 7.566 7.439 0.127 RESID 65 (R): N 117.228 117.228 115.578 1.650 RESID 65 (R): HA 3.272 3.272 3.987 -0.715 RESID 65 (R): CA 56.344 56.344 56.199 0.145 RESID 65 (R): CB 26.420 26.420 26.847 -0.427 RESID 65 (R): H 7.495 7.495 7.245 0.250 RESID 66 (L): N 113.387 113.387 116.839 -3.452 RESID 66 (L): HA 4.225 4.225 4.286 -0.061 RESID 66 (L): CA 55.221 55.221 54.626 0.595 RESID 66 (L): CB 41.930 41.930 42.118 -0.188 RESID 66 (L): H 7.446 7.446 8.160 -0.714 RESID 67 (Y): N 112.524 112.524 116.037 -3.513 RESID 67 (Y): HA 5.199 5.199 4.368 0.831 RESID 67 (Y): CA 53.662 53.662 55.181 -1.519 RESID 67 (Y): CB 39.181 39.181 39.432 -0.251 RESID 67 (Y): H 6.193 6.193 7.197 -1.004 RESID 68 (D): N 123.815 123.815 120.506 3.309 RESID 68 (D): HA 4.418 4.418 4.749 -0.331 RESID 68 (D): CA 54.174 54.174 53.321 0.853 RESID 68 (D): CB 42.901 42.901 43.389 -0.488 RESID 68 (D): H 8.656 8.656 8.342 0.314 RESID 69 (E): N 124.512 124.512 122.664 1.848 RESID 69 (E): HA 4.014 4.014 4.087 -0.073 RESID 69 (E): CA 59.606 59.606 58.536 1.069 RESID 69 (E): CB 30.122 30.122 29.414 0.708 RESID 69 (E): H 8.695 8.695 8.700 -0.005 RESID 70 (K): N 115.928 115.928 116.300 -0.372 RESID 70 (K): HA 4.471 4.471 4.417 0.054 RESID 70 (K): CA 57.113 57.113 56.214 0.899 RESID 70 (K): CB 33.430 33.430 33.781 -0.351 RESID 70 (K): H 8.233 8.233 8.038 0.195 RESID 71 (Q): N 122.137 122.137 119.647 2.490 RESID 71 (Q): HA 4.709 4.709 4.523 0.186 RESID 71 (Q): CA 53.981 53.981 54.722 -0.741 RESID 71 (Q): CB 29.264 29.264 30.770 -1.506 RESID 71 (Q): H 8.479 8.479 8.359 0.120 RESID 72 (Q): N 118.771 118.771 122.369 -3.598 RESID 72 (Q): HA 4.712 4.712 4.259 0.453 RESID 72 (Q): CA 59.553 59.553 57.831 1.722 RESID 72 (Q): CB 26.431 26.431 29.420 -2.989 RESID 72 (Q): H 8.470 8.470 8.623 -0.153 RESID 73 (H): N 107.762 107.762 114.251 -6.489 RESID 73 (H): HA 4.591 4.591 4.602 -0.011 RESID 73 (H): CA 55.568 55.568 56.503 -0.935 RESID 73 (H): CB 31.140 31.140 29.757 1.383 RESID 73 (H): H 7.580 7.580 7.969 -0.389 RESID 74 (I): N 123.627 123.627 120.899 2.728 RESID 74 (I): HA 4.065 4.065 4.705 -0.640 RESID 74 (I): CA 60.355 60.355 58.827 1.528 RESID 74 (I): CB 36.969 36.969 38.467 -1.498 RESID 74 (I): H 7.997 7.997 7.002 0.995 RESID 75 (V): N 125.536 125.536 125.794 -0.258 RESID 75 (V): HA 3.677 3.677 4.236 -0.559 RESID 75 (V): CA 60.825 60.825 61.083 -0.258 RESID 75 (V): CB 32.335 32.335 34.632 -2.297 RESID 75 (V): H 8.317 8.317 8.903 -0.586 RESID 76 (Y): N 125.565 125.565 123.942 1.623 RESID 76 (Y): HA 4.651 4.651 4.753 -0.102 RESID 76 (Y): CA 61.439 61.439 59.956 1.484 RESID 76 (Y): CB 38.643 38.643 39.964 -1.321 RESID 76 (Y): H 8.286 8.286 8.247 0.039 RESID 77 (C): N 116.918 116.918 115.524 1.394 RESID 77 (C): HA 4.792 4.792 4.058 0.734 RESID 77 (C): CA 56.171 56.171 59.664 -3.493 RESID 77 (C): CB 29.070 29.070 25.930 3.140 RESID 77 (C): H 8.469 8.469 8.150 0.319 RESID 78 (S): N 116.190 116.190 115.362 0.828 RESID 78 (S): HA 4.350 4.350 4.257 0.093 RESID 78 (S): CA 59.984 59.984 60.959 -0.975 RESID 78 (S): CB 63.259 63.259 63.081 0.178 RESID 78 (S): H 7.806 7.806 8.718 -0.912 RESID 79 (N): HA 4.633 4.633 4.877 -0.244 RESID 79 (N): CA 53.536 53.536 52.883 0.653 RESID 79 (N): CB 37.889 37.889 38.897 -1.008 RESID 80 (D): N 118.119 118.119 119.463 -1.344 RESID 80 (D): HA 4.865 4.865 4.888 -0.023 RESID 80 (D): CA 53.262 53.262 52.576 0.686 RESID 80 (D): CB 47.111 47.111 43.643 3.468 RESID 80 (D): H 7.695 7.695 7.655 0.040 RESID 81 (L): N 129.630 129.630 122.181 7.449 RESID 81 (L): HA 4.229 4.229 4.586 -0.357 RESID 81 (L): CA 58.210 58.210 55.632 2.578 RESID 81 (L): CB 42.285 42.285 42.887 -0.602 RESID 81 (L): H 8.583 8.583 8.816 -0.233 RESID 82 (L): N 118.377 118.377 121.208 -2.831 RESID 82 (L): HA 3.678 3.678 4.059 -0.381 RESID 82 (L): CA 58.055 58.055 58.386 -0.331 RESID 82 (L): CB 42.490 42.490 41.814 0.676 RESID 82 (L): H 9.935 9.935 8.967 0.968 RESID 83 (G): N 106.970 106.970 104.718 2.252 RESID 83 (G): CA 47.928 47.928 47.110 0.818 RESID 83 (G): H 7.852 7.852 7.911 -0.059 RESID 84 (D): N 123.256 123.256 122.620 0.636 RESID 84 (D): HA 4.425 4.425 4.573 -0.148 RESID 84 (D): CA 56.925 56.925 56.677 0.248 RESID 84 (D): CB 40.098 40.098 41.033 -0.935 RESID 84 (D): H 7.606 7.606 7.778 -0.172 RESID 85 (L): N 118.775 118.775 118.927 -0.152 RESID 85 (L): HA 4.147 4.147 4.019 0.128 RESID 85 (L): CA 57.252 57.252 58.154 -0.902 RESID 85 (L): CB 41.605 41.605 41.770 -0.165 RESID 85 (L): H 8.039 8.039 8.490 -0.451 RESID 86 (F): N 117.692 117.692 118.849 -1.157 RESID 86 (F): HA 4.533 4.533 4.295 0.238 RESID 86 (F): CA 56.831 56.831 59.962 -3.131 RESID 86 (F): CB 38.187 38.187 39.607 -1.420 RESID 86 (F): H 8.685 8.685 7.825 0.860 RESID 87 (G): N 108.119 108.119 107.662 0.457 RESID 87 (G): CA 46.403 46.403 44.969 1.434 RESID 87 (G): H 8.341 8.341 8.063 0.278 RESID 88 (V): N 108.539 108.539 113.510 -4.971 RESID 88 (V): HA 5.014 5.014 4.679 0.335 RESID 88 (V): CA 57.074 57.074 59.370 -2.296 RESID 88 (V): CB 34.907 34.907 32.045 2.862 RESID 88 (V): H 7.151 7.151 7.520 -0.369 RESID 89 (P): HA 4.490 4.490 4.751 -0.261 RESID 89 (P): CA 63.290 63.290 63.341 -0.051 RESID 89 (P): CB 32.126 32.126 32.200 -0.074 RESID 90 (S): N 111.503 111.503 113.039 -1.536 RESID 90 (S): HA 5.449 5.449 4.676 0.773 RESID 90 (S): CA 56.830 56.830 56.906 -0.076 RESID 90 (S): CB 65.061 65.061 66.335 -1.274 RESID 90 (S): H 7.340 7.340 7.433 -0.093 RESID 91 (F): N 114.715 114.715 122.281 -7.566 RESID 91 (F): HA 4.903 4.903 3.863 1.040 RESID 91 (F): CA 56.704 56.704 56.918 -0.214 RESID 91 (F): CB 40.454 40.454 43.372 -2.918 RESID 91 (F): H 8.490 8.490 9.135 -0.645 RESID 92 (S): N 112.135 112.135 122.090 -9.955 RESID 92 (S): HA 5.815 5.815 5.215 0.600 RESID 92 (S): CA 53.850 53.850 56.258 -2.409 RESID 92 (S): CB 64.337 64.337 64.891 -0.554 RESID 92 (S): H 8.746 8.746 8.047 0.699 RESID 93 (V): N 128.542 128.542 122.372 6.170 RESID 93 (V): HA 4.069 4.069 3.992 0.077 RESID 93 (V): CA 64.409 64.409 65.519 -1.110 RESID 93 (V): CB 32.670 32.670 31.910 0.760 RESID 93 (V): H 10.537 10.537 8.138 2.399 RESID 94 (K): N 113.211 113.211 116.748 -3.537 RESID 94 (K): HA 4.156 4.156 3.836 0.320 RESID 94 (K): CA 57.434 57.434 55.477 1.958 RESID 94 (K): CB 32.351 32.351 31.836 0.515 RESID 94 (K): H 8.006 8.006 8.239 -0.233 RESID 95 (E): N 120.897 120.897 121.139 -0.242 RESID 95 (E): HA 4.541 4.541 4.298 0.243 RESID 95 (E): CA 54.536 54.536 55.027 -0.491 RESID 95 (E): CB 27.570 27.570 27.809 -0.239 RESID 95 (E): H 7.610 7.610 7.466 0.144 RESID 96 (H): N 120.577 120.577 120.635 -0.058 RESID 96 (H): CA 59.300 59.300 59.601 -0.301 RESID 96 (H): CB 31.294 31.294 29.702 1.592 RESID 96 (H): H 7.573 7.573 7.579 -0.006 RESID 97 (R): HA 4.041 4.041 3.970 0.071 RESID 97 (R): CA 59.364 59.364 59.386 -0.022 RESID 97 (R): CB 28.976 28.976 29.751 -0.775 RESID 98 (K): N 119.203 119.203 119.756 -0.553 RESID 98 (K): HA 4.024 4.024 4.018 0.006 RESID 98 (K): CA 59.445 59.445 58.250 1.195 RESID 98 (K): CB 32.440 32.440 31.329 1.111 RESID 98 (K): H 7.564 7.564 7.391 0.173 RESID 99 (I): N 119.815 119.815 121.372 -1.557 RESID 99 (I): HA 3.158 3.158 3.660 -0.502 RESID 99 (I): CA 65.558 65.558 63.220 2.338 RESID 99 (I): CB 37.203 37.203 36.575 0.628 RESID 99 (I): H 7.534 7.534 7.665 -0.131 RESID 100 (Y): N 117.378 117.378 117.813 -0.435 RESID 100 (Y): HA 3.844 3.844 4.335 -0.491 RESID 100 (Y): CA 62.399 62.399 59.384 3.015 RESID 100 (Y): CB 36.968 36.968 37.246 -0.278 RESID 100 (Y): H 7.822 7.822 8.188 -0.366 RESID 101 (T): N 114.634 114.634 112.108 2.526 RESID 101 (T): HA 3.897 3.897 4.143 -0.246 RESID 101 (T): CA 67.236 67.236 65.529 1.707 RESID 101 (T): CB 68.781 68.781 68.566 0.215 RESID 101 (T): H 8.150 8.150 8.455 -0.305 RESID 102 (M): N 120.935 120.935 122.414 -1.479 RESID 102 (M): HA 3.692 3.692 4.223 -0.531 RESID 102 (M): CA 59.971 59.971 58.866 1.105 RESID 102 (M): CB 30.449 30.449 32.812 -2.363 RESID 102 (M): H 7.741 7.741 7.827 -0.086 RESID 103 (I): N 119.603 119.603 118.002 1.601 RESID 103 (I): HA 3.405 3.405 3.814 -0.409 RESID 103 (I): CA 66.696 66.696 64.374 2.322 RESID 103 (I): CB 37.731 37.731 38.438 -0.707 RESID 103 (I): H 7.924 7.924 7.639 0.285 RESID 104 (Y): N 119.183 119.183 121.637 -2.454 RESID 104 (Y): HA 4.143 4.143 4.104 0.039 RESID 104 (Y): CA 61.474 61.474 61.298 0.176 RESID 104 (Y): CB 37.360 37.360 38.253 -0.893 RESID 104 (Y): H 8.863 8.863 8.817 0.046 RESID 105 (R): N 116.526 116.526 119.981 -3.455 RESID 105 (R): HA 4.347 4.347 3.729 0.618 RESID 105 (R): CA 58.366 58.366 58.547 -0.181 RESID 105 (R): CB 30.345 30.345 29.987 0.358 RESID 105 (R): H 7.540 7.540 8.296 -0.756 RESID 106 (N): N 117.310 117.310 115.874 1.436 RESID 106 (N): HA 4.828 4.828 4.802 0.026 RESID 106 (N): CA 54.375 54.375 53.465 0.910 RESID 106 (N): CB 41.987 41.987 40.355 1.632 RESID 106 (N): H 8.369 8.369 7.878 0.491 RESID 107 (L): N 118.221 118.221 116.122 2.099 RESID 107 (L): HA 4.998 4.998 4.991 0.007 RESID 107 (L): CA 53.585 53.585 53.448 0.137 RESID 107 (L): CB 43.653 43.653 44.770 -1.117 RESID 107 (L): H 7.295 7.295 7.426 -0.131 RESID 108 (V): N 122.315 122.315 118.770 3.545 RESID 108 (V): HA 3.973 3.973 4.381 -0.408 RESID 108 (V): CA 63.403 63.403 61.353 2.050 RESID 108 (V): CB 32.361 32.361 33.064 -0.703 RESID 108 (V): H 9.067 9.067 7.998 1.069 N HA C CA CB H RESID 5 (N): -2.937 0.206 ----- -1.446 0.505 0.531 RESID 6 (M): 2.037 0.423 ----- -1.970 0.816 -0.250 RESID 7 (S): 2.977 -0.121 ----- -0.303 -0.163 0.693 RESID 8 (V): 2.521 0.250 ----- 0.245 1.748 1.058 RESID 9 (P): ----- 0.121 ----- -1.114 1.174 ----- RESID 10 (T): -7.722 -0.134 ----- -0.293 1.276 -0.194 RESID 11 (D): -3.971 -0.190 ----- 0.120 0.143 0.275 RESID 12 (G): -0.069 ----- ----- -0.406 ----- 0.053 RESID 13 (A): 0.326 -0.168 ----- 0.267 0.162 0.234 RESID 14 (V): 3.998 0.030 ----- 1.247 0.402 1.006 RESID 15 (T): 8.164 0.018 ----- 0.037 1.626 0.110 RESID 16 (T): -0.483 ----- ----- 0.858 1.983 0.754 RESID 18 (Q): ----- 0.017 ----- -0.308 0.286 ----- RESID 19 (I): -4.215 -0.011 ----- 0.599 0.240 -0.110 RESID 20 (P): ----- -0.074 ----- 0.466 0.878 ----- RESID 21 (A): -2.808 -0.269 ----- 1.799 -0.753 0.351 RESID 22 (S): -4.639 -0.396 ----- -0.386 0.078 -0.150 RESID 23 (E): -2.857 -0.051 ----- 0.298 -0.224 0.005 RESID 24 (Q): 0.043 ----- ----- -0.194 1.175 -0.183 RESID 25 (E): ----- ----- ----- 0.524 0.366 ----- RESID 26 (T): -0.170 -0.208 ----- 0.987 0.254 -0.022 RESID 27 (L): -1.685 0.132 ----- -0.453 0.686 -0.056 RESID 28 (V): 1.657 0.316 ----- 0.400 -0.238 1.071 RESID 29 (R): 2.229 0.457 ----- 0.438 2.913 0.471 RESID 32 (P): ----- -0.087 ----- 1.330 1.179 ----- RESID 33 (L): 1.279 0.145 ----- 0.638 -0.247 0.862 RESID 34 (L): 0.362 0.030 ----- -0.721 -1.083 0.143 RESID 35 (L): -0.296 0.069 ----- -0.355 0.203 -0.023 RESID 36 (K): -0.504 -0.153 ----- 0.076 0.337 -0.448 RESID 37 (L): 2.394 -0.352 ----- 2.480 0.302 0.352 RESID 38 (L): 0.379 -0.160 ----- -0.339 -1.341 -0.216 RESID 39 (K): 1.178 -0.044 ----- 1.015 -0.249 0.840 RESID 40 (S): 2.672 0.071 ----- 0.836 -0.727 0.274 RESID 41 (V): -1.214 0.274 ----- 0.147 -0.998 -0.085 RESID 42 (G): -0.785 ----- ----- 0.736 ----- 0.090 RESID 43 (A): 3.068 -0.235 ----- 2.675 -0.807 -0.402 RESID 44 (Q): -3.967 0.277 ----- -0.276 1.786 0.180 RESID 45 (K): -2.887 0.394 ----- -0.726 2.037 -0.416 RESID 46 (D): ----- 0.206 ----- 0.656 0.385 ----- RESID 47 (T): 0.929 0.236 ----- -0.300 0.597 -0.463 RESID 48 (Y): 0.806 -0.408 ----- 1.847 5.774 0.791 RESID 49 (T): 1.074 0.127 ----- 1.528 -0.634 0.764 RESID 50 (M): 0.033 0.319 ----- -2.386 -2.622 0.456 RESID 51 (K): 0.158 0.171 ----- 0.854 0.815 0.343 RESID 52 (E): 0.091 ----- ----- 0.284 1.766 0.325 RESID 53 (V): -0.788 -0.301 ----- 2.551 -0.336 0.102 RESID 54 (L): -2.902 ----- ----- 0.498 0.026 1.234 RESID 55 (F): 5.037 0.359 ----- 0.750 1.230 1.219 RESID 56 (Y): 2.207 -0.336 ----- 1.179 0.594 0.274 RESID 57 (L): 0.286 -0.081 ----- 0.909 0.915 0.069 RESID 58 (G): 0.572 ----- ----- -0.798 ----- 0.147 RESID 59 (Q): -2.639 -0.213 ----- -0.249 0.489 -0.024 RESID 60 (Y): 2.372 ----- ----- 0.955 0.216 0.876 RESID 61 (I): -0.337 -0.356 ----- 0.785 0.082 0.454 RESID 62 (M): -2.556 -0.435 ----- 0.073 0.742 -0.114 RESID 63 (T): 2.818 -0.033 ----- 0.922 0.453 0.103 RESID 64 (K): -0.768 -0.215 ----- 1.159 -1.321 0.127 RESID 65 (R): 1.650 -0.715 ----- 0.145 -0.427 0.250 RESID 66 (L): -3.452 -0.061 ----- 0.595 -0.188 -0.714 RESID 67 (Y): -3.513 0.831 ----- -1.519 -0.251 -1.004 RESID 68 (D): 3.309 -0.331 ----- 0.853 -0.488 0.314 RESID 69 (E): 1.848 -0.073 ----- 1.069 0.708 -0.005 RESID 70 (K): -0.372 0.054 ----- 0.899 -0.351 0.195 RESID 71 (Q): 2.490 0.186 ----- -0.741 -1.506 0.120 RESID 72 (Q): -3.598 0.453 ----- 1.722 -2.989 -0.153 RESID 73 (H): -6.489 -0.011 ----- -0.935 1.383 -0.389 RESID 74 (I): 2.728 -0.640 ----- 1.528 -1.498 0.995 RESID 75 (V): -0.258 -0.559 ----- -0.258 -2.297 -0.586 RESID 76 (Y): 1.623 -0.102 ----- 1.484 -1.321 0.039 RESID 77 (C): 1.394 0.734 ----- -3.493 3.140 0.319 RESID 78 (S): 0.828 0.093 ----- -0.975 0.178 -0.912 RESID 79 (N): ----- -0.244 ----- 0.653 -1.008 ----- RESID 80 (D): -1.344 -0.023 ----- 0.686 3.468 0.040 RESID 81 (L): 7.449 -0.357 ----- 2.578 -0.602 -0.233 RESID 82 (L): -2.831 -0.381 ----- -0.331 0.676 0.968 RESID 83 (G): 2.252 ----- ----- 0.818 ----- -0.059 RESID 84 (D): 0.636 -0.148 ----- 0.248 -0.935 -0.172 RESID 85 (L): -0.152 0.128 ----- -0.902 -0.165 -0.451 RESID 86 (F): -1.157 0.238 ----- -3.131 -1.420 0.860 RESID 87 (G): 0.457 ----- ----- 1.434 ----- 0.278 RESID 88 (V): -4.971 0.335 ----- -2.296 2.862 -0.369 RESID 89 (P): ----- -0.261 ----- -0.051 -0.074 ----- RESID 90 (S): -1.536 0.773 ----- -0.076 -1.274 -0.093 RESID 91 (F): -7.566 1.040 ----- -0.214 -2.918 -0.645 RESID 92 (S): -9.955 0.600 ----- -2.409 -0.554 0.699 RESID 93 (V): 6.170 0.077 ----- -1.110 0.760 2.399 RESID 94 (K): -3.537 0.320 ----- 1.958 0.515 -0.233 RESID 95 (E): -0.242 0.243 ----- -0.491 -0.239 0.144 RESID 96 (H): -0.058 ----- ----- -0.301 1.592 -0.006 RESID 97 (R): ----- 0.071 ----- -0.022 -0.775 ----- RESID 98 (K): -0.553 0.006 ----- 1.195 1.111 0.173 RESID 99 (I): -1.557 -0.502 ----- 2.338 0.628 -0.131 RESID 100 (Y): -0.435 -0.491 ----- 3.015 -0.278 -0.366 RESID 101 (T): 2.526 -0.246 ----- 1.707 0.215 -0.305 RESID 102 (M): -1.479 -0.531 ----- 1.105 -2.363 -0.086 RESID 103 (I): 1.601 -0.409 ----- 2.322 -0.707 0.285 RESID 104 (Y): -2.454 0.039 ----- 0.176 -0.893 0.046 RESID 105 (R): -3.455 0.618 ----- -0.181 0.358 -0.756 RESID 106 (N): 1.436 0.026 ----- 0.910 1.632 0.491 RESID 107 (L): 2.099 0.007 ----- 0.137 -1.117 -0.131 RESID 108 (V): 3.545 -0.408 ----- 2.050 -0.703 1.069 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 92 Average Difference: 0.179 +/- 3.046 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 100 Average Difference: -0.000 +/- 0.352 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: 1.243 ppm Count: 102 Average Difference: -0.319 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.360 ppm Count: 97 Average Difference: -0.190 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 92 Average Difference: -0.167 +/- 0.539 ppm